----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:27:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.753435020000000 2.753435020000000 5.110937765000000 b 2.753435020000000 -2.753435020000000 5.110937765000000 c 2.753435020000000 2.753435020000000 -5.110937765000000 Atomic positions (fractional): *1 S 0.12735655647082 0.58696347528803 0.99200579555774 32.065 2 S 0.86464923908692 0.87264344352918 0.45960691881721 32.065 3 S 0.41303652471197 0.40504232026971 0.54039308118279 32.065 4 S 0.59495767973029 0.13535076091308 0.00799420444226 32.065 *5 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 *6 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 *7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.506870040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.506870040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.221875530000000 Atomic positions (fractional): *1 S 0.22580635718747 0.76619943837026 0.36115711810055 32.065 > 1 2 S 0.73380056162974 0.72580635718747 0.13884288189945 32.065 > 2 3 S 0.26619943837026 0.27419364281253 0.13884288189945 32.065 > 3 4 S 0.77419364281253 0.23380056162974 0.36115711810055 32.065 > 4 5 S 0.72580635718747 0.26619943837026 0.86115711810055 32.065 > 1 6 S 0.23380056162974 0.22580635718747 0.63884288189945 32.065 > 2 7 S 0.76619943837026 0.77419364281253 0.63884288189945 32.065 > 3 8 S 0.27419364281253 0.73380056162974 0.86115711810055 32.065 > 4 *9 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 5 *10 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 6 11 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 5 12 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 6 *13 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 14 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.013740080000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.013740080000002 0.000000000000000 c 0.000000000000000 0.000000000000000 20.443751060000000 Atomic positions (fractional): *1 S 0.11290317859374 0.38309971918513 0.18057855905028 32.065 > 1 2 S 0.61290317859374 0.38309971918513 0.18057855905028 32.065 > 1 3 S 0.11290317859374 0.88309971918513 0.18057855905028 32.065 > 1 4 S 0.61290317859374 0.88309971918513 0.18057855905028 32.065 > 1 5 S 0.11290317859374 0.38309971918513 0.68057855905028 32.065 > 1 6 S 0.61290317859374 0.38309971918513 0.68057855905028 32.065 > 1 7 S 0.11290317859374 0.88309971918513 0.68057855905028 32.065 > 1 8 S 0.61290317859374 0.88309971918513 0.68057855905028 32.065 > 1 9 S 0.36690028081487 0.36290317859374 0.06942144094972 32.065 > 2 10 S 0.86690028081487 0.36290317859374 0.06942144094972 32.065 > 2 11 S 0.36690028081487 0.86290317859374 0.06942144094972 32.065 > 2 12 S 0.86690028081487 0.86290317859374 0.06942144094972 32.065 > 2 13 S 0.36690028081487 0.36290317859374 0.56942144094972 32.065 > 2 14 S 0.86690028081487 0.36290317859374 0.56942144094972 32.065 > 2 15 S 0.36690028081487 0.86290317859374 0.56942144094972 32.065 > 2 16 S 0.86690028081487 0.86290317859374 0.56942144094972 32.065 > 2 17 S 0.13309971918513 0.13709682140626 0.06942144094972 32.065 > 3 18 S 0.63309971918513 0.13709682140626 0.06942144094972 32.065 > 3 19 S 0.13309971918513 0.63709682140626 0.06942144094972 32.065 > 3 20 S 0.63309971918513 0.63709682140626 0.06942144094972 32.065 > 3 21 S 0.13309971918513 0.13709682140626 0.56942144094972 32.065 > 3 22 S 0.63309971918513 0.13709682140626 0.56942144094972 32.065 > 3 23 S 0.13309971918513 0.63709682140626 0.56942144094972 32.065 > 3 24 S 0.63309971918513 0.63709682140626 0.56942144094972 32.065 > 3 25 S 0.38709682140626 0.11690028081487 0.18057855905028 32.065 > 4 26 S 0.88709682140626 0.11690028081487 0.18057855905028 32.065 > 4 27 S 0.38709682140626 0.61690028081487 0.18057855905028 32.065 > 4 28 S 0.88709682140626 0.61690028081487 0.18057855905028 32.065 > 4 29 S 0.38709682140626 0.11690028081487 0.68057855905028 32.065 > 4 30 S 0.88709682140626 0.11690028081487 0.68057855905028 32.065 > 4 31 S 0.38709682140626 0.61690028081487 0.68057855905028 32.065 > 4 32 S 0.88709682140626 0.61690028081487 0.68057855905028 32.065 > 4 33 S 0.36290317859374 0.13309971918513 0.43057855905028 32.065 > 1 34 S 0.86290317859374 0.13309971918513 0.43057855905028 32.065 > 1 35 S 0.36290317859374 0.63309971918513 0.43057855905028 32.065 > 1 36 S 0.86290317859374 0.63309971918513 0.43057855905028 32.065 > 1 37 S 0.36290317859374 0.13309971918513 0.93057855905028 32.065 > 1 38 S 0.86290317859374 0.13309971918513 0.93057855905028 32.065 > 1 39 S 0.36290317859374 0.63309971918513 0.93057855905028 32.065 > 1 40 S 0.86290317859374 0.63309971918513 0.93057855905028 32.065 > 1 41 S 0.11690028081487 0.11290317859374 0.31942144094972 32.065 > 2 42 S 0.61690028081487 0.11290317859374 0.31942144094972 32.065 > 2 43 S 0.11690028081487 0.61290317859374 0.31942144094972 32.065 > 2 44 S 0.61690028081487 0.61290317859374 0.31942144094972 32.065 > 2 45 S 0.11690028081487 0.11290317859374 0.81942144094972 32.065 > 2 46 S 0.61690028081487 0.11290317859374 0.81942144094972 32.065 > 2 47 S 0.11690028081487 0.61290317859374 0.81942144094972 32.065 > 2 48 S 0.61690028081487 0.61290317859374 0.81942144094972 32.065 > 2 49 S 0.38309971918513 0.38709682140626 0.31942144094972 32.065 > 3 50 S 0.88309971918513 0.38709682140626 0.31942144094972 32.065 > 3 51 S 0.38309971918513 0.88709682140626 0.31942144094972 32.065 > 3 52 S 0.88309971918513 0.88709682140626 0.31942144094972 32.065 > 3 53 S 0.38309971918513 0.38709682140626 0.81942144094972 32.065 > 3 54 S 0.88309971918513 0.38709682140626 0.81942144094972 32.065 > 3 55 S 0.38309971918513 0.88709682140626 0.81942144094972 32.065 > 3 56 S 0.88309971918513 0.88709682140626 0.81942144094972 32.065 > 3 57 S 0.13709682140626 0.36690028081487 0.43057855905028 32.065 > 4 58 S 0.63709682140626 0.36690028081487 0.43057855905028 32.065 > 4 59 S 0.13709682140626 0.86690028081487 0.43057855905028 32.065 > 4 60 S 0.63709682140626 0.86690028081487 0.43057855905028 32.065 > 4 61 S 0.13709682140626 0.36690028081487 0.93057855905028 32.065 > 4 62 S 0.63709682140626 0.36690028081487 0.93057855905028 32.065 > 4 63 S 0.13709682140626 0.86690028081487 0.93057855905028 32.065 > 4 64 S 0.63709682140626 0.86690028081487 0.93057855905028 32.065 > 4 *65 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 5 66 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 5 67 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 5 68 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 5 69 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 5 70 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 5 71 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 5 72 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 5 *73 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 6 74 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 6 75 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 6 76 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 6 77 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 6 78 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 6 79 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 6 80 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 6 81 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 5 82 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 5 83 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 5 84 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 5 85 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 5 86 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 5 87 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 5 88 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 5 89 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 6 90 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 6 91 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 6 92 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 6 93 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 6 94 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 6 95 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 6 96 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 6 *97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 7 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 7 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 7 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 7 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 7 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 7 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 7 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 7 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 7 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 7 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 7 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 7 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 7 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 7 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.2166976 -0.0000001 0.0000000 0.0000001 7.2166976 0.0000000 0.0000000 0.0000000 6.6994306 -------------------------- Born effective charges -------------------------- 1 S -2.1136498 0.5590946 0.5571313 0.3774741 -1.8499243 0.2738031 0.5362267 0.4642307 -1.9307638 2 S -1.8499243 -0.3774741 0.2738031 -0.5590946 -2.1136498 -0.5571313 0.4642307 -0.5362267 -1.9307638 3 S -1.8499243 -0.3774741 -0.2738031 -0.5590946 -2.1136498 0.5571313 -0.4642307 0.5362267 -1.9307638 4 S -2.1136498 0.5590946 -0.5571313 0.3774741 -1.8499243 -0.2738031 -0.5362267 -0.4642307 -1.9307638 5 Ga 2.4754373 -0.0772913 0.0000000 0.0772913 2.4754373 0.0000000 -0.0000000 0.0000000 3.0618849 6 Ga 2.8325350 -0.5590447 0.0000000 0.5590447 2.8325350 0.0000000 -0.0000000 0.0000000 2.5053202 7 Hg 2.6191760 0.2730950 0.0000000 -0.2730950 2.6191760 0.0000000 -0.0000000 0.0000000 2.1558500 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (123, 119), data: True |-- (194, 190), data: True |-- (234, 229), data: True |-- (372, 368), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.986 Solver_block: 200 / 240 - Time: 0.955 Solver_block: 240 / 240 - Time: 0.442 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.401 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (123, 119), data: True |-- (194, 190), data: True |-- (234, 229), data: True |-- (372, 368), 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 2026-01-07 20:27:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:27:47]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.753435020000000 2.753435020000000 5.110937765000000 b 2.753435020000000 -2.753435020000000 5.110937765000000 c 2.753435020000000 2.753435020000000 -5.110937765000000 Atomic positions (fractional): 1 S 0.12735655647082 0.58696347528803 0.99200579555774 32.065 2 S 0.86464923908692 0.87264344352918 0.45960691881721 32.065 3 S 0.41303652471197 0.40504232026971 0.54039308118279 32.065 4 S 0.59495767973029 0.13535076091308 0.00799420444226 32.065 5 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 6 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.013740080000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.013740080000002 0.000000000000000 c 0.000000000000000 0.000000000000000 20.443751060000000 Atomic positions (fractional): 1 S 0.11290317859374 0.38309971918513 0.18057855905028 32.065 > 1 2 S 0.61290317859374 0.38309971918513 0.18057855905028 32.065 > 1 3 S 0.11290317859374 0.88309971918513 0.18057855905028 32.065 > 1 4 S 0.61290317859374 0.88309971918513 0.18057855905028 32.065 > 1 5 S 0.11290317859374 0.38309971918513 0.68057855905028 32.065 > 1 6 S 0.61290317859374 0.38309971918513 0.68057855905028 32.065 > 1 7 S 0.11290317859374 0.88309971918513 0.68057855905028 32.065 > 1 8 S 0.61290317859374 0.88309971918513 0.68057855905028 32.065 > 1 9 S 0.36690028081487 0.36290317859374 0.06942144094972 32.065 > 9 10 S 0.86690028081487 0.36290317859374 0.06942144094972 32.065 > 9 11 S 0.36690028081487 0.86290317859374 0.06942144094972 32.065 > 9 12 S 0.86690028081487 0.86290317859374 0.06942144094972 32.065 > 9 13 S 0.36690028081487 0.36290317859374 0.56942144094972 32.065 > 9 14 S 0.86690028081487 0.36290317859374 0.56942144094972 32.065 > 9 15 S 0.36690028081487 0.86290317859374 0.56942144094972 32.065 > 9 16 S 0.86690028081487 0.86290317859374 0.56942144094972 32.065 > 9 17 S 0.13309971918513 0.13709682140626 0.06942144094972 32.065 > 17 18 S 0.63309971918513 0.13709682140626 0.06942144094972 32.065 > 17 19 S 0.13309971918513 0.63709682140626 0.06942144094972 32.065 > 17 20 S 0.63309971918513 0.63709682140626 0.06942144094972 32.065 > 17 21 S 0.13309971918513 0.13709682140626 0.56942144094972 32.065 > 17 22 S 0.63309971918513 0.13709682140626 0.56942144094972 32.065 > 17 23 S 0.13309971918513 0.63709682140626 0.56942144094972 32.065 > 17 24 S 0.63309971918513 0.63709682140626 0.56942144094972 32.065 > 17 25 S 0.38709682140626 0.11690028081487 0.18057855905028 32.065 > 25 26 S 0.88709682140626 0.11690028081487 0.18057855905028 32.065 > 25 27 S 0.38709682140626 0.61690028081487 0.18057855905028 32.065 > 25 28 S 0.88709682140626 0.61690028081487 0.18057855905028 32.065 > 25 29 S 0.38709682140626 0.11690028081487 0.68057855905028 32.065 > 25 30 S 0.88709682140626 0.11690028081487 0.68057855905028 32.065 > 25 31 S 0.38709682140626 0.61690028081487 0.68057855905028 32.065 > 25 32 S 0.88709682140626 0.61690028081487 0.68057855905028 32.065 > 25 33 S 0.36290317859374 0.13309971918513 0.43057855905028 32.065 > 1 34 S 0.86290317859374 0.13309971918513 0.43057855905028 32.065 > 1 35 S 0.36290317859374 0.63309971918513 0.43057855905028 32.065 > 1 36 S 0.86290317859374 0.63309971918513 0.43057855905028 32.065 > 1 37 S 0.36290317859374 0.13309971918513 0.93057855905028 32.065 > 1 38 S 0.86290317859374 0.13309971918513 0.93057855905028 32.065 > 1 39 S 0.36290317859374 0.63309971918513 0.93057855905028 32.065 > 1 40 S 0.86290317859374 0.63309971918513 0.93057855905028 32.065 > 1 41 S 0.11690028081487 0.11290317859374 0.31942144094972 32.065 > 9 42 S 0.61690028081487 0.11290317859374 0.31942144094972 32.065 > 9 43 S 0.11690028081487 0.61290317859374 0.31942144094972 32.065 > 9 44 S 0.61690028081487 0.61290317859374 0.31942144094972 32.065 > 9 45 S 0.11690028081487 0.11290317859374 0.81942144094972 32.065 > 9 46 S 0.61690028081487 0.11290317859374 0.81942144094972 32.065 > 9 47 S 0.11690028081487 0.61290317859374 0.81942144094972 32.065 > 9 48 S 0.61690028081487 0.61290317859374 0.81942144094972 32.065 > 9 49 S 0.38309971918513 0.38709682140626 0.31942144094972 32.065 > 17 50 S 0.88309971918513 0.38709682140626 0.31942144094972 32.065 > 17 51 S 0.38309971918513 0.88709682140626 0.31942144094972 32.065 > 17 52 S 0.88309971918513 0.88709682140626 0.31942144094972 32.065 > 17 53 S 0.38309971918513 0.38709682140626 0.81942144094972 32.065 > 17 54 S 0.88309971918513 0.38709682140626 0.81942144094972 32.065 > 17 55 S 0.38309971918513 0.88709682140626 0.81942144094972 32.065 > 17 56 S 0.88309971918513 0.88709682140626 0.81942144094972 32.065 > 17 57 S 0.13709682140626 0.36690028081487 0.43057855905028 32.065 > 25 58 S 0.63709682140626 0.36690028081487 0.43057855905028 32.065 > 25 59 S 0.13709682140626 0.86690028081487 0.43057855905028 32.065 > 25 60 S 0.63709682140626 0.86690028081487 0.43057855905028 32.065 > 25 61 S 0.13709682140626 0.36690028081487 0.93057855905028 32.065 > 25 62 S 0.63709682140626 0.36690028081487 0.93057855905028 32.065 > 25 63 S 0.13709682140626 0.86690028081487 0.93057855905028 32.065 > 25 64 S 0.63709682140626 0.86690028081487 0.93057855905028 32.065 > 25 65 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 65 66 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 65 67 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 65 68 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 65 69 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 65 70 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 65 71 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 65 72 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 65 73 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 73 74 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 73 75 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 73 76 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 73 77 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 73 78 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 73 79 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 73 80 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 73 81 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 65 82 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 65 83 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 65 84 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 65 85 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 65 86 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 65 87 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 65 88 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 65 89 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 73 90 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 73 91 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 73 92 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 73 93 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 73 94 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 73 95 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 73 96 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 73 97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 97 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 97 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 97 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 97 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 97 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 97 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 97 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 97 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 97 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 97 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 97 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 97 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 97 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 97 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 97 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.2166976 -0.0000001 0.0000000 0.0000001 7.2166976 0.0000000 0.0000000 0.0000000 6.6994306 -------------------------- Born effective charges -------------------------- 1 S -2.1136498 0.5590946 0.5571313 0.3774741 -1.8499243 0.2738031 0.5362267 0.4642307 -1.9307638 2 S -1.8499243 -0.3774741 0.2738031 -0.5590946 -2.1136498 -0.5571313 0.4642307 -0.5362267 -1.9307638 3 S -1.8499243 -0.3774741 -0.2738031 -0.5590946 -2.1136498 0.5571313 -0.4642307 0.5362267 -1.9307638 4 S -2.1136498 0.5590946 -0.5571313 0.3774741 -1.8499243 -0.2738031 -0.5362267 -0.4642307 -1.9307638 5 Ga 2.4754373 -0.0772913 0.0000000 0.0772913 2.4754373 0.0000000 -0.0000000 0.0000000 3.0618849 6 Ga 2.8325350 -0.5590447 0.0000000 0.5590447 2.8325350 0.0000000 -0.0000000 0.0000000 2.5053202 7 Hg 2.6191760 0.2730950 0.0000000 -0.2730950 2.6191760 0.0000000 -0.0000000 0.0000000 2.1558500 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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[ 73, 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[ 97, 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: -0.00000004 (yyy) -0.00000004 (yyy) -0.00000004 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000006 (yx) -0.00000006 (yx) 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 2026-01-07 20:27:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:27:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.753435020000000 2.753435020000000 5.110937765000000 b 2.753435020000000 -2.753435020000000 5.110937765000000 c 2.753435020000000 2.753435020000000 -5.110937765000000 Atomic positions (fractional): 1 S 0.12735655647082 0.58696347528803 0.99200579555774 32.065 2 S 0.86464923908692 0.87264344352918 0.45960691881721 32.065 3 S 0.41303652471197 0.40504232026971 0.54039308118279 32.065 4 S 0.59495767973029 0.13535076091308 0.00799420444226 32.065 5 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 6 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.013740080000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.013740080000002 0.000000000000000 c 0.000000000000000 0.000000000000000 20.443751060000000 Atomic positions (fractional): 1 S 0.11290317859374 0.38309971918513 0.18057855905028 32.065 > 1 2 S 0.61290317859374 0.38309971918513 0.18057855905028 32.065 > 1 3 S 0.11290317859374 0.88309971918513 0.18057855905028 32.065 > 1 4 S 0.61290317859374 0.88309971918513 0.18057855905028 32.065 > 1 5 S 0.11290317859374 0.38309971918513 0.68057855905028 32.065 > 1 6 S 0.61290317859374 0.38309971918513 0.68057855905028 32.065 > 1 7 S 0.11290317859374 0.88309971918513 0.68057855905028 32.065 > 1 8 S 0.61290317859374 0.88309971918513 0.68057855905028 32.065 > 1 9 S 0.36690028081487 0.36290317859374 0.06942144094972 32.065 > 9 10 S 0.86690028081487 0.36290317859374 0.06942144094972 32.065 > 9 11 S 0.36690028081487 0.86290317859374 0.06942144094972 32.065 > 9 12 S 0.86690028081487 0.86290317859374 0.06942144094972 32.065 > 9 13 S 0.36690028081487 0.36290317859374 0.56942144094972 32.065 > 9 14 S 0.86690028081487 0.36290317859374 0.56942144094972 32.065 > 9 15 S 0.36690028081487 0.86290317859374 0.56942144094972 32.065 > 9 16 S 0.86690028081487 0.86290317859374 0.56942144094972 32.065 > 9 17 S 0.13309971918513 0.13709682140626 0.06942144094972 32.065 > 17 18 S 0.63309971918513 0.13709682140626 0.06942144094972 32.065 > 17 19 S 0.13309971918513 0.63709682140626 0.06942144094972 32.065 > 17 20 S 0.63309971918513 0.63709682140626 0.06942144094972 32.065 > 17 21 S 0.13309971918513 0.13709682140626 0.56942144094972 32.065 > 17 22 S 0.63309971918513 0.13709682140626 0.56942144094972 32.065 > 17 23 S 0.13309971918513 0.63709682140626 0.56942144094972 32.065 > 17 24 S 0.63309971918513 0.63709682140626 0.56942144094972 32.065 > 17 25 S 0.38709682140626 0.11690028081487 0.18057855905028 32.065 > 25 26 S 0.88709682140626 0.11690028081487 0.18057855905028 32.065 > 25 27 S 0.38709682140626 0.61690028081487 0.18057855905028 32.065 > 25 28 S 0.88709682140626 0.61690028081487 0.18057855905028 32.065 > 25 29 S 0.38709682140626 0.11690028081487 0.68057855905028 32.065 > 25 30 S 0.88709682140626 0.11690028081487 0.68057855905028 32.065 > 25 31 S 0.38709682140626 0.61690028081487 0.68057855905028 32.065 > 25 32 S 0.88709682140626 0.61690028081487 0.68057855905028 32.065 > 25 33 S 0.36290317859374 0.13309971918513 0.43057855905028 32.065 > 1 34 S 0.86290317859374 0.13309971918513 0.43057855905028 32.065 > 1 35 S 0.36290317859374 0.63309971918513 0.43057855905028 32.065 > 1 36 S 0.86290317859374 0.63309971918513 0.43057855905028 32.065 > 1 37 S 0.36290317859374 0.13309971918513 0.93057855905028 32.065 > 1 38 S 0.86290317859374 0.13309971918513 0.93057855905028 32.065 > 1 39 S 0.36290317859374 0.63309971918513 0.93057855905028 32.065 > 1 40 S 0.86290317859374 0.63309971918513 0.93057855905028 32.065 > 1 41 S 0.11690028081487 0.11290317859374 0.31942144094972 32.065 > 9 42 S 0.61690028081487 0.11290317859374 0.31942144094972 32.065 > 9 43 S 0.11690028081487 0.61290317859374 0.31942144094972 32.065 > 9 44 S 0.61690028081487 0.61290317859374 0.31942144094972 32.065 > 9 45 S 0.11690028081487 0.11290317859374 0.81942144094972 32.065 > 9 46 S 0.61690028081487 0.11290317859374 0.81942144094972 32.065 > 9 47 S 0.11690028081487 0.61290317859374 0.81942144094972 32.065 > 9 48 S 0.61690028081487 0.61290317859374 0.81942144094972 32.065 > 9 49 S 0.38309971918513 0.38709682140626 0.31942144094972 32.065 > 17 50 S 0.88309971918513 0.38709682140626 0.31942144094972 32.065 > 17 51 S 0.38309971918513 0.88709682140626 0.31942144094972 32.065 > 17 52 S 0.88309971918513 0.88709682140626 0.31942144094972 32.065 > 17 53 S 0.38309971918513 0.38709682140626 0.81942144094972 32.065 > 17 54 S 0.88309971918513 0.38709682140626 0.81942144094972 32.065 > 17 55 S 0.38309971918513 0.88709682140626 0.81942144094972 32.065 > 17 56 S 0.88309971918513 0.88709682140626 0.81942144094972 32.065 > 17 57 S 0.13709682140626 0.36690028081487 0.43057855905028 32.065 > 25 58 S 0.63709682140626 0.36690028081487 0.43057855905028 32.065 > 25 59 S 0.13709682140626 0.86690028081487 0.43057855905028 32.065 > 25 60 S 0.63709682140626 0.86690028081487 0.43057855905028 32.065 > 25 61 S 0.13709682140626 0.36690028081487 0.93057855905028 32.065 > 25 62 S 0.63709682140626 0.36690028081487 0.93057855905028 32.065 > 25 63 S 0.13709682140626 0.86690028081487 0.93057855905028 32.065 > 25 64 S 0.63709682140626 0.86690028081487 0.93057855905028 32.065 > 25 65 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 65 66 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 65 67 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 65 68 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 65 69 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 65 70 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 65 71 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 65 72 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 65 73 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 73 74 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 73 75 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 73 76 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 73 77 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 73 78 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 73 79 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 73 80 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 73 81 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 65 82 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 65 83 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 65 84 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 65 85 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 65 86 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 65 87 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 65 88 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 65 89 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 73 90 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 73 91 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 73 92 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 73 93 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 73 94 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 73 95 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 73 96 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 73 97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 97 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 97 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 97 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 97 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 97 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 97 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 97 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 97 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 97 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 97 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 97 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 97 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 97 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 97 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 97 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.2166976 -0.0000001 0.0000000 0.0000001 7.2166976 0.0000000 0.0000000 0.0000000 6.6994306 -------------------------- Born effective charges -------------------------- 1 S -2.1136498 0.5590946 0.5571313 0.3774741 -1.8499243 0.2738031 0.5362267 0.4642307 -1.9307638 2 S -1.8499243 -0.3774741 0.2738031 -0.5590946 -2.1136498 -0.5571313 0.4642307 -0.5362267 -1.9307638 3 S -1.8499243 -0.3774741 -0.2738031 -0.5590946 -2.1136498 0.5571313 -0.4642307 0.5362267 -1.9307638 4 S -2.1136498 0.5590946 -0.5571313 0.3774741 -1.8499243 -0.2738031 -0.5362267 -0.4642307 -1.9307638 5 Ga 2.4754373 -0.0772913 0.0000000 0.0772913 2.4754373 0.0000000 -0.0000000 0.0000000 3.0618849 6 Ga 2.8325350 -0.5590447 0.0000000 0.5590447 2.8325350 0.0000000 -0.0000000 0.0000000 2.5053202 7 Hg 2.6191760 0.2730950 0.0000000 -0.2730950 2.6191760 0.0000000 -0.0000000 0.0000000 2.1558500 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (yyy) -0.00000004 (yyy) -0.00000004 (yyy) 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: 0.77, Number of G-points: 291, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 3.792 ( -0.000 0.000 0.000) 0.000 3.792 ( 0.000 0.000 0.000) 0.000 4.616 ( 0.000 0.000 0.000) 0.000 6.477 ( 0.000 0.000 0.000) 0.000 6.847 ( 0.000 0.000 0.000) 0.000 6.847 ( 0.000 0.000 0.000) 0.000 7.137 ( 0.000 0.000 0.000) 0.000 8.912 ( 0.000 0.000 0.000) 0.000 9.107 ( 0.000 0.000 0.000) 0.000 9.182 ( 0.000 0.000 0.000) 0.000 9.182 ( -0.000 0.000 0.000) 0.000 10.229 ( 0.000 0.000 0.000) 0.000 10.429 ( -0.000 0.000 0.000) 0.000 10.429 ( -0.000 0.000 0.000) 0.000 10.776 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 14.621 10.347 -0.000) 17.912 0.713 ( 16.126 13.233 -0.000) 20.860 0.993 ( 20.188 22.951 0.000) 30.566 1.834 ( 2.011 5.362 0.000) 5.727 1.889 ( 2.680 3.399 0.000) 4.328 1.998 ( 2.054 0.243 -0.000) 2.069 3.728 ( -6.283 -0.803 0.000) 6.334 3.750 ( 0.855 -5.257 -0.000) 5.327 4.657 ( 1.393 1.963 0.000) 2.407 6.453 ( -0.826 -1.023 -0.000) 1.315 6.740 ( -11.266 -0.453 0.000) 11.275 6.887 ( 6.746 -10.141 -0.000) 12.180 7.373 ( 2.533 8.829 0.000) 9.185 8.856 ( -2.457 -2.728 -0.000) 3.671 9.127 ( -1.004 3.102 0.000) 3.260 9.187 ( 2.669 -2.518 -0.000) 3.669 10.041 ( 0.751 -0.741 -0.000) 1.055 10.297 ( 1.961 2.972 0.000) 3.561 10.428 ( 1.045 -1.732 -0.000) 2.022 10.710 ( -4.845 0.109 0.000) 4.846 10.938 ( 0.295 -0.708 -0.000) 0.767 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 8.267 3.176 -0.000) 8.856 1.121 ( 6.176 6.165 -0.000) 8.726 1.553 ( 3.486 5.139 0.000) 6.210 2.049 ( -1.550 9.315 0.000) 9.443 2.111 ( 8.783 6.944 -0.000) 11.196 2.152 ( 11.158 6.651 -0.000) 12.990 3.577 ( -6.517 0.104 0.000) 6.518 3.610 ( 0.128 -9.412 -0.000) 9.412 4.722 ( 0.637 2.161 0.000) 2.253 6.433 ( 0.616 -0.266 -0.000) 0.671 6.532 ( -5.696 -1.491 0.000) 5.888 6.845 ( 2.950 -4.384 -0.000) 5.284 7.551 ( 1.060 4.959 0.000) 5.071 8.722 ( -3.447 -3.864 -0.000) 5.178 9.165 ( -3.182 2.683 0.000) 4.162 9.203 ( 4.870 -1.538 -0.000) 5.107 10.038 ( 0.709 -2.447 -0.000) 2.548 10.360 ( -1.173 -4.715 -0.000) 4.858 10.379 ( 0.197 2.444 0.000) 2.452 10.663 ( -2.290 3.072 0.000) 3.832 10.899 ( -1.327 -1.984 -0.000) 2.387 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 3.782 -1.055 -0.000) 3.926 1.277 ( 0.752 3.164 0.000) 3.252 1.497 ( -4.656 -5.251 -0.000) 7.018 2.161 ( -2.492 5.473 0.000) 6.013 2.381 ( 6.366 3.843 -0.000) 7.436 2.482 ( 4.001 6.023 0.000) 7.231 3.408 ( 0.634 -10.090 -0.000) 10.110 3.515 ( -2.284 2.679 0.000) 3.521 4.779 ( 0.595 2.500 0.000) 2.570 6.458 ( 1.498 -0.096 -0.000) 1.501 6.468 ( -0.384 1.262 0.000) 1.319 6.832 ( 1.114 -1.345 -0.000) 1.746 7.603 ( -0.978 0.071 0.000) 0.981 8.611 ( -1.919 -0.492 0.000) 1.981 9.131 ( -1.445 -0.925 0.000) 1.715 9.284 ( 2.289 1.326 -0.000) 2.646 9.933 ( -2.824 -4.653 -0.000) 5.443 10.237 ( -1.650 -4.136 -0.000) 4.453 10.418 ( 0.069 1.208 0.000) 1.210 10.707 ( 0.116 2.515 0.000) 2.518 10.823 ( -1.960 -1.664 0.000) 2.571 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 2.702 0.482 -0.000) 2.745 1.266 ( -4.654 -5.096 -0.000) 6.901 1.303 ( -1.074 0.506 0.000) 1.188 2.169 ( -1.515 0.569 0.000) 1.618 2.520 ( 1.306 2.178 0.000) 2.540 2.573 ( -0.241 1.313 0.000) 1.335 3.272 ( 1.131 -4.615 -0.000) 4.751 3.546 ( -0.225 1.591 0.000) 1.607 4.835 ( 0.449 1.366 0.000) 1.437 6.467 ( -0.523 0.575 0.000) 0.777 6.556 ( 4.321 1.468 -0.000) 4.564 6.796 ( -2.281 -1.239 0.000) 2.596 7.556 ( -0.773 -1.271 -0.000) 1.488 8.624 ( 0.147 1.951 0.000) 1.957 9.081 ( -1.026 -0.970 0.000) 1.412 9.318 ( 0.572 -0.704 -0.000) 0.907 9.833 ( -1.102 -0.241 0.000) 1.128 10.123 ( -1.394 -3.089 -0.000) 3.389 10.433 ( 0.173 0.123 -0.000) 0.212 10.744 ( 0.413 0.086 -0.000) 0.422 10.777 ( -0.974 0.422 0.000) 1.061 ======================= Grid point 9 (6/126) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 0.575 14.764 -1.275) 14.830 1.034 ( -1.553 12.773 11.425) 17.207 1.353 ( 0.127 13.441 5.487) 14.518 1.831 ( 0.522 1.323 1.686) 2.206 2.058 ( 2.311 9.556 8.213) 12.810 2.169 ( -1.176 11.370 6.475) 13.137 3.576 ( 0.251 -8.183 -0.379) 8.196 3.809 ( -1.206 0.787 -1.659) 2.197 4.632 ( 0.574 -2.071 -1.524) 2.635 6.431 ( -0.279 -2.355 0.807) 2.505 6.609 ( 2.294 -6.117 0.277) 6.538 6.945 ( -5.658 -0.804 -2.756) 6.344 7.392 ( 3.785 2.677 2.078) 5.081 8.806 ( -0.548 -3.838 -1.024) 4.010 9.068 ( 0.984 -1.045 1.923) 2.400 9.353 ( -1.280 4.277 1.787) 4.809 10.074 ( -2.311 2.957 -0.817) 3.841 10.263 ( 1.105 1.755 -3.783) 4.315 10.421 ( -0.333 1.338 0.804) 1.597 10.634 ( 1.710 1.564 -4.439) 5.008 10.975 ( 0.176 -6.636 4.144) 7.825 ======================= Grid point 10 (7/126) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 2.906 4.635 -0.939) 5.551 1.175 ( -1.912 10.794 3.732) 11.580 1.573 ( 0.283 2.954 -1.448) 3.302 1.952 ( 5.047 5.273 -2.349) 7.668 2.299 ( 2.401 7.195 3.819) 8.492 2.453 ( 1.351 14.157 10.936) 17.940 3.407 ( -0.271 -7.918 0.329) 7.930 3.731 ( -5.988 -0.304 -0.158) 5.997 4.644 ( 3.983 -1.626 -3.199) 5.361 6.371 ( 0.813 -3.608 0.667) 3.759 6.584 ( 0.870 0.512 0.718) 1.239 6.806 ( -3.823 -1.207 -0.382) 4.027 7.531 ( 3.706 1.286 -1.255) 4.118 8.698 ( -2.419 -2.992 -1.373) 4.085 9.083 ( 2.294 -1.813 3.051) 4.226 9.387 ( -3.657 5.188 -0.008) 6.347 10.053 ( -3.820 1.307 -0.127) 4.039 10.282 ( -0.058 -1.823 -0.590) 1.917 10.478 ( -0.486 3.651 0.608) 3.734 10.646 ( 1.066 -2.000 -2.264) 3.203 10.874 ( -0.119 -3.349 0.452) 3.381 ======================= Grid point 11 (8/126) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -0.007 1.222 2.036) 2.375 1.351 ( -0.384 5.972 -1.094) 6.083 1.499 ( -5.249 -3.386 0.128) 6.248 2.149 ( 3.312 2.737 -4.054) 5.907 2.461 ( 2.504 4.995 0.275) 5.594 2.652 ( -3.886 7.075 4.030) 9.022 3.272 ( -0.310 -4.542 3.071) 5.492 3.614 ( -4.034 0.116 0.440) 4.060 4.713 ( 4.928 -0.975 -2.578) 5.646 6.343 ( 2.567 -1.692 0.121) 3.077 6.620 ( -2.415 2.597 2.443) 4.306 6.773 ( 1.722 0.084 -1.320) 2.172 7.564 ( 0.704 -2.079 -1.264) 2.533 8.632 ( -1.423 0.881 -1.797) 2.455 9.069 ( 1.580 -3.371 3.224) 4.925 9.423 ( -3.659 5.242 -1.149) 6.495 9.969 ( -4.858 -0.171 1.695) 5.148 10.208 ( -2.437 -2.471 -0.422) 3.496 10.488 ( -2.907 1.395 0.287) 3.238 10.662 ( 3.614 -1.290 -0.590) 3.882 10.823 ( -0.772 -1.058 -0.876) 1.576 ======================= Grid point 12 (9/126) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 1.449 1.213 1.431) 2.370 1.283 ( -4.122 -3.581 0.284) 5.468 1.415 ( -4.503 4.112 -0.285) 6.104 2.176 ( -0.217 -1.494 -0.237) 1.528 2.554 ( -1.414 0.143 -4.433) 4.655 2.675 ( -3.103 5.709 2.256) 6.878 3.229 ( 1.599 -0.011 3.494) 3.842 3.573 ( -2.046 0.839 -0.481) 2.263 4.771 ( 3.390 -2.338 -1.582) 4.411 6.408 ( 3.523 0.552 -0.136) 3.569 6.613 ( -0.359 1.398 2.081) 2.533 6.787 ( -1.578 -0.784 -1.636) 2.404 7.529 ( 0.781 -1.391 -0.101) 1.599 8.638 ( -1.049 0.174 -2.203) 2.446 9.040 ( 1.346 -1.121 3.419) 3.842 9.436 ( -3.838 3.838 -1.270) 5.574 9.889 ( -3.619 0.380 1.396) 3.898 10.124 ( -1.595 0.202 -0.151) 1.615 10.463 ( -1.572 1.053 -0.059) 1.893 10.703 ( 2.439 -1.042 0.051) 2.653 10.792 ( -1.150 -0.435 -0.562) 1.352 ======================= Grid point 13 (10/126) ======================= q-point: ( 0.21 -0.01 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 0.645 -0.764 0.548) 1.141 1.298 ( 3.282 4.540 -0.334) 5.612 1.395 ( -4.958 4.287 -0.059) 6.555 2.124 ( -0.147 -3.068 0.650) 3.139 2.482 ( -3.232 -1.467 -2.807) 4.525 2.713 ( -3.821 4.713 4.539) 7.577 3.336 ( 4.362 2.881 -1.813) 5.532 3.545 ( -2.778 1.779 0.667) 3.365 4.745 ( 1.643 -5.065 -0.925) 5.404 6.428 ( -0.325 -1.697 -0.019) 1.728 6.658 ( -3.175 1.097 0.769) 3.446 6.739 ( 3.129 0.065 -0.819) 3.235 7.545 ( 1.321 -0.147 -0.400) 1.389 8.581 ( -0.861 -2.045 -0.787) 2.354 9.079 ( 0.734 1.521 3.110) 3.539 9.438 ( -3.352 2.943 -2.160) 4.956 9.857 ( 0.002 2.491 1.550) 2.934 10.178 ( 0.713 4.407 -0.594) 4.504 10.467 ( -1.082 1.766 -0.155) 2.076 10.705 ( 0.232 -2.837 -0.343) 2.867 10.760 ( 0.170 -0.187 0.428) 0.497 ======================= Grid point 14 (11/126) ======================= q-point: ( 0.21 -0.01 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -0.237 -1.801 -1.023) 2.085 1.331 ( -6.013 3.477 -0.389) 6.956 1.522 ( 3.078 5.067 0.379) 5.941 2.043 ( -1.143 -3.876 0.668) 4.095 2.349 ( -5.661 -3.113 -1.412) 6.613 2.704 ( -6.520 3.294 6.466) 9.756 3.406 ( 2.015 -2.399 -0.459) 3.167 3.618 ( 0.263 8.081 -0.452) 8.098 4.659 ( 1.792 -5.926 -1.297) 6.325 6.375 ( 0.318 -2.221 -0.273) 2.260 6.582 ( -3.944 0.160 1.592) 4.257 6.835 ( 3.212 1.421 -1.056) 3.667 7.537 ( -0.005 -2.436 -1.421) 2.820 8.590 ( 2.248 1.945 0.121) 2.975 9.096 ( 0.111 -0.820 1.814) 1.994 9.414 ( -3.828 2.772 -0.805) 4.795 10.006 ( 3.075 6.862 1.452) 7.659 10.276 ( 0.658 3.434 -2.314) 4.193 10.471 ( -3.131 1.864 0.154) 3.648 10.611 ( 0.472 -5.207 1.073) 5.338 10.800 ( 2.429 0.681 -0.503) 2.573 ======================= Grid point 15 (12/126) ======================= q-point: ( 0.21 -0.01 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( -5.996 -4.202 -4.548) 8.619 1.247 ( -9.703 2.831 3.781) 10.792 1.564 ( -3.748 -1.274 0.589) 4.002 1.914 ( -3.082 -3.848 1.062) 5.043 2.177 ( -6.909 0.456 2.050) 7.221 2.512 ( -13.607 -2.591 10.853) 17.597 3.434 ( 5.540 -1.060 0.497) 5.662 3.776 ( 0.146 5.389 -1.482) 5.591 4.608 ( 2.673 -3.255 -2.434) 4.864 6.380 ( 3.410 -1.175 0.827) 3.701 6.528 ( -1.195 0.765 0.672) 1.569 6.929 ( 2.632 1.648 -1.687) 3.534 7.452 ( -2.250 -2.964 -0.627) 3.774 8.709 ( 3.865 2.317 -0.373) 4.522 9.068 ( 0.257 -1.595 1.211) 2.019 9.404 ( -3.680 3.080 0.913) 4.885 10.143 ( -1.597 3.133 0.888) 3.627 10.299 ( -1.589 -1.471 -4.397) 4.901 10.443 ( -0.314 0.843 -0.059) 0.901 10.578 ( 1.501 0.468 2.063) 2.594 10.871 ( 3.628 0.249 -0.352) 3.654 ======================= Grid point 17 (13/126) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( -10.947 10.895 4.169) 15.998 0.730 ( -9.098 8.163 12.817) 17.711 1.239 ( -12.223 13.855 12.458) 22.284 1.847 ( -2.382 2.249 2.036) 3.857 1.956 ( -4.870 2.256 4.308) 6.882 2.036 ( -5.350 6.507 7.582) 11.333 3.700 ( 2.702 -4.262 -2.325) 5.556 3.756 ( 2.637 -0.501 -0.283) 2.699 4.675 ( 0.904 -1.291 -0.283) 1.601 6.456 ( 0.900 -0.704 0.182) 1.157 6.743 ( 0.994 -9.121 0.046) 9.175 6.863 ( 6.338 5.162 -2.025) 8.421 7.414 ( -3.349 -0.355 2.680) 4.304 8.846 ( 2.845 -2.344 -0.896) 3.794 9.133 ( -1.747 -1.894 1.290) 2.882 9.231 ( 1.668 2.520 3.924) 4.953 10.028 ( -2.064 3.558 -1.873) 4.520 10.244 ( -2.497 1.718 -3.543) 4.663 10.424 ( 0.284 0.457 -0.533) 0.758 10.579 ( -3.713 1.995 -5.612) 7.018 11.072 ( 5.561 -5.839 5.867) 9.972 ======================= Grid point 18 (14/126) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 0.468 1.843 -1.245) 2.273 1.457 ( -0.774 2.970 1.843) 3.580 1.629 ( -0.490 2.024 0.607) 2.169 1.981 ( 0.306 2.708 0.358) 2.749 2.369 ( 2.242 2.040 1.555) 3.407 2.909 ( -0.463 6.821 6.133) 9.185 3.365 ( -1.330 -0.973 3.335) 3.720 3.733 ( -0.310 -1.987 -4.023) 4.498 4.465 ( 0.639 -1.929 -2.371) 3.123 6.316 ( -0.262 -1.726 0.180) 1.755 6.637 ( 1.479 4.958 1.769) 5.468 6.785 ( -2.118 -4.989 -1.912) 5.747 7.482 ( 1.007 0.844 -0.400) 1.373 8.661 ( -0.246 -1.390 -0.464) 1.486 9.090 ( 0.242 -0.164 1.445) 1.474 9.489 ( -0.108 1.345 0.039) 1.350 10.162 ( -1.780 1.432 -1.244) 2.601 10.286 ( -0.680 0.894 0.525) 1.240 10.458 ( 2.251 -0.344 -0.971) 2.475 10.616 ( -0.262 -0.278 1.467) 1.516 10.790 ( 0.334 -2.152 -1.090) 2.436 ======================= Grid point 19 (15/126) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 1.727 -0.642 -2.167) 2.845 1.433 ( -3.649 -1.339 -0.833) 3.976 1.598 ( -2.869 -0.581 1.557) 3.316 2.065 ( 2.617 1.501 -4.058) 5.056 2.397 ( 1.478 -1.902 -2.798) 3.692 2.931 ( -5.403 1.582 -0.900) 5.701 3.364 ( -1.391 2.263 4.259) 5.019 3.666 ( -1.835 -0.882 0.041) 2.037 4.509 ( 5.877 -1.238 -0.866) 6.068 6.323 ( 0.679 2.131 0.411) 2.274 6.653 ( -0.656 -4.642 -1.371) 4.884 6.777 ( 1.303 4.562 1.636) 5.018 7.485 ( 0.575 -1.761 -0.754) 2.000 8.658 ( -1.311 2.228 -1.265) 2.878 9.071 ( 0.150 -1.426 2.700) 3.057 9.508 ( -1.882 2.055 -3.218) 4.257 10.130 ( -2.378 -0.101 2.809) 3.682 10.218 ( -4.180 -1.397 0.004) 4.407 10.487 ( 2.707 -2.777 -0.470) 3.906 10.618 ( -0.896 2.039 -0.263) 2.243 10.789 ( 0.721 0.689 -0.367) 1.063 ======================= Grid point 20 (16/126) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 2.010 -1.003 -3.010) 3.756 1.267 ( -3.275 -4.552 -1.505) 5.806 1.548 ( -2.146 0.523 -0.184) 2.216 2.096 ( 0.570 -2.158 -2.936) 3.688 2.419 ( 3.741 -0.500 -8.567) 9.362 2.838 ( -4.070 1.015 -3.306) 5.341 3.352 ( -2.862 1.197 5.075) 5.949 3.652 ( -1.429 2.068 0.853) 2.655 4.593 ( 5.360 -2.970 1.051) 6.218 6.417 ( 0.877 4.124 0.202) 4.221 6.582 ( 1.544 -2.749 -0.567) 3.203 6.815 ( -2.282 0.009 0.430) 2.323 7.477 ( 1.948 -0.880 0.420) 2.178 8.653 ( -3.496 1.308 -0.985) 3.860 9.095 ( 2.010 2.442 1.793) 3.636 9.474 ( -2.853 -0.626 -4.276) 5.178 10.046 ( -6.203 0.000 2.447) 6.668 10.159 ( 1.037 0.740 1.124) 1.698 10.476 ( 0.960 -1.311 -0.676) 1.760 10.635 ( 1.131 -0.942 -0.296) 1.501 10.827 ( -1.437 3.006 0.457) 3.363 ======================= Grid point 21 (17/126) ======================= q-point: (-0.58 -0.02 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 1.509 -1.662 -2.434) 3.311 1.277 ( 4.603 3.819 -2.834) 6.618 1.524 ( -1.322 0.963 -0.242) 1.653 2.041 ( 0.307 -2.859 -2.468) 3.789 2.467 ( 0.871 -0.981 -3.446) 3.687 2.862 ( 0.708 4.313 -6.852) 8.127 3.331 ( -1.586 1.802 3.922) 4.598 3.664 ( -1.762 2.171 0.124) 2.799 4.580 ( 2.414 -5.882 2.410) 6.800 6.428 ( -2.989 -0.620 -1.211) 3.284 6.629 ( 3.915 0.001 -0.171) 3.918 6.753 ( -2.078 0.171 0.329) 2.111 7.504 ( 1.535 -0.903 0.900) 1.996 8.603 ( -2.974 1.673 0.148) 3.416 9.179 ( -0.183 0.822 2.416) 2.559 9.423 ( -0.670 1.278 -5.936) 6.108 9.978 ( -1.442 2.715 1.941) 3.635 10.227 ( 1.216 2.088 0.421) 2.452 10.484 ( 1.476 -0.430 0.140) 1.543 10.633 ( 1.125 -1.330 -0.832) 1.931 10.822 ( -3.747 1.520 1.501) 4.313 ======================= Grid point 22 (18/126) ======================= q-point: (-0.58 -0.02 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 0.010 -2.025 -2.025) 2.864 1.443 ( 0.905 3.707 -2.013) 4.314 1.581 ( 2.631 3.291 1.230) 4.389 2.011 ( 0.163 -0.969 -1.522) 1.812 2.415 ( -2.219 -1.736 0.868) 2.948 2.956 ( -2.079 4.207 -2.850) 5.490 3.363 ( 0.760 1.137 1.551) 2.068 3.681 ( 0.068 1.813 -1.241) 2.198 4.488 ( 1.148 -5.387 1.330) 5.667 6.341 ( -2.318 -1.318 -1.166) 2.911 6.690 ( 1.422 -0.050 0.433) 1.488 6.730 ( -0.160 -0.228 -0.306) 0.414 7.495 ( -0.018 -1.041 0.146) 1.052 8.620 ( -0.316 2.673 0.309) 2.710 9.125 ( -1.255 -2.237 1.278) 2.866 9.475 ( -0.667 3.149 -2.724) 4.217 10.096 ( 3.618 4.468 0.862) 5.813 10.270 ( -0.008 1.537 -1.492) 2.142 10.487 ( 1.031 -3.095 1.905) 3.778 10.622 ( -2.270 1.406 -1.341) 2.988 10.774 ( -0.726 -0.375 1.323) 1.555 ======================= Grid point 24 (19/126) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -5.105 3.635 -0.261) 6.273 1.288 ( -6.284 -5.375 5.894) 10.155 1.545 ( -3.332 -0.037 -1.220) 3.548 1.944 ( -2.633 2.485 1.538) 3.933 2.369 ( -5.185 2.179 3.508) 6.628 2.703 ( -9.109 -0.168 13.238) 16.070 3.411 ( 5.563 -1.075 -0.164) 5.668 3.716 ( 0.632 -3.205 -1.442) 3.570 4.561 ( 1.263 3.951 -4.913) 6.430 6.388 ( 3.941 0.701 1.016) 4.130 6.600 ( -1.503 1.622 0.884) 2.381 6.796 ( 1.538 -3.266 -0.664) 3.670 7.501 ( -1.256 2.385 -1.492) 3.081 8.670 ( 3.013 -2.696 -1.238) 4.229 9.143 ( 1.389 3.031 2.297) 4.049 9.404 ( -2.823 -4.052 2.178) 5.398 10.049 ( -1.545 -2.730 -0.323) 3.153 10.265 ( -0.383 -0.256 -1.050) 1.147 10.481 ( -2.577 0.915 -0.642) 2.809 10.614 ( -0.272 -0.076 -0.423) 0.509 10.872 ( 5.160 -0.487 -0.765) 5.239 ======================= Grid point 25 (20/126) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( -5.574 4.602 1.376) 7.359 1.125 ( -2.495 3.373 4.825) 6.394 1.531 ( -0.772 1.966 -0.292) 2.132 1.982 ( -0.804 3.490 2.386) 4.303 2.228 ( -7.687 0.856 7.992) 11.122 2.640 ( -4.252 6.008 11.893) 13.987 3.482 ( 3.912 -3.098 -3.746) 6.239 3.686 ( 2.551 -1.726 1.266) 3.330 4.616 ( -1.889 1.350 -4.806) 5.338 6.451 ( 0.642 0.352 0.739) 1.040 6.581 ( 0.173 -4.346 0.947) 4.451 6.808 ( 3.205 1.973 -1.080) 3.916 7.490 ( -3.192 0.544 -1.828) 3.718 8.694 ( 4.321 -2.455 -1.071) 5.084 9.161 ( -2.949 -2.795 0.725) 4.127 9.339 ( 2.146 2.585 5.067) 6.079 10.056 ( 3.706 0.764 0.203) 3.789 10.232 ( -2.286 -0.531 -3.825) 4.488 10.441 ( -1.230 0.171 0.992) 1.590 10.607 ( -1.724 1.630 -0.934) 2.549 10.921 ( 3.711 -4.279 -0.255) 5.669 ======================= Grid point 26 (21/126) ======================= q-point: ( 0.42 -0.02 -0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( -2.995 4.681 0.733) 5.605 1.314 ( 4.753 7.137 2.828) 9.029 1.571 ( -0.664 3.437 -0.057) 3.501 1.974 ( -3.437 1.323 4.732) 5.996 2.241 ( 1.217 5.390 4.602) 7.191 2.741 ( -0.728 8.733 11.281) 14.285 3.439 ( -0.149 -3.805 -0.261) 3.817 3.731 ( 3.291 -1.166 -3.045) 4.633 4.546 ( -3.629 -1.646 -3.585) 5.360 6.396 ( -0.980 -4.374 0.589) 4.521 6.547 ( 0.217 1.962 1.178) 2.299 6.885 ( 1.042 -1.784 -2.581) 3.306 7.445 ( -1.453 1.544 -0.005) 2.120 8.704 ( 1.926 -3.442 -0.050) 3.945 9.082 ( -0.749 0.101 -0.089) 0.761 9.447 ( 2.318 1.469 3.539) 4.478 10.155 ( -0.032 1.739 -0.300) 1.765 10.212 ( 2.380 1.634 -3.623) 4.632 10.440 ( -0.973 1.419 -0.222) 1.735 10.614 ( 0.500 0.123 1.450) 1.539 10.861 ( 0.627 -5.012 -0.670) 5.096 ======================= Grid point 27 (22/126) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -0.797 -5.149 -1.626) 5.458 1.369 ( 0.837 -5.475 -4.812) 7.337 1.545 ( 0.775 -5.873 0.412) 5.938 1.926 ( 0.842 -2.264 -3.681) 4.402 2.301 ( -3.986 -4.667 -3.774) 7.205 2.718 ( 1.241 -12.053 -14.164) 18.639 3.430 ( 0.715 5.227 -0.675) 5.319 3.760 ( 0.617 0.560 4.165) 4.247 4.511 ( -0.472 2.491 4.442) 5.115 6.383 ( 0.226 4.279 -0.833) 4.366 6.565 ( -1.513 -1.479 -0.944) 2.317 6.865 ( 2.804 2.683 2.198) 4.460 7.452 ( -1.954 -1.838 -0.052) 2.683 8.712 ( 1.112 3.388 0.581) 3.613 9.092 ( -1.722 0.158 -1.014) 2.004 9.462 ( 1.174 -1.582 -2.910) 3.514 10.108 ( 3.022 -3.154 1.844) 4.741 10.258 ( -1.079 -1.926 0.535) 2.272 10.446 ( -1.681 -1.434 1.553) 2.701 10.624 ( 0.106 -0.557 -0.706) 0.906 10.870 ( -0.407 6.014 0.508) 6.049 ======================= Grid point 28 (23/126) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 3.716 -3.862 -7.770) 9.439 1.137 ( -3.966 -9.951 -6.207) 12.381 1.491 ( 3.263 -4.282 -0.651) 5.422 1.952 ( 2.872 -0.969 -5.452) 6.238 2.136 ( 0.326 -4.604 -7.086) 8.456 2.531 ( 5.945 -11.621 -15.923) 20.590 3.538 ( -1.693 5.529 2.594) 6.337 3.740 ( -2.210 -0.240 2.239) 3.155 4.578 ( 1.615 1.424 5.302) 5.723 6.450 ( 0.367 0.456 -0.332) 0.673 6.592 ( -0.703 6.490 -0.667) 6.562 6.881 ( -3.025 -2.085 3.048) 4.773 7.428 ( 2.226 0.022 -0.495) 2.280 8.771 ( -2.726 3.107 0.655) 4.184 9.105 ( 1.816 2.591 -1.210) 3.388 9.397 ( -2.901 -3.375 -4.919) 6.634 10.095 ( 1.832 -4.294 0.802) 4.737 10.193 ( -0.473 -0.186 3.013) 3.056 10.414 ( 1.154 -1.056 1.250) 2.002 10.586 ( 0.359 -2.511 0.107) 2.539 10.987 ( -2.652 7.043 -0.312) 7.532 ======================= Grid point 29 (24/126) ======================= q-point: (-0.37 -0.03 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 5.176 -4.060 -6.741) 9.419 1.142 ( 8.496 4.893 -7.672) 12.450 1.473 ( 3.638 -3.760 -0.274) 5.240 1.917 ( 0.134 -2.506 -3.715) 4.483 2.223 ( 8.456 -0.237 -7.589) 11.365 2.505 ( 10.319 -6.486 -16.218) 20.287 3.538 ( -6.294 1.996 2.828) 7.183 3.723 ( -0.182 2.007 1.350) 2.426 4.584 ( -1.009 -1.638 5.831) 6.140 6.441 ( -1.120 -0.247 -0.445) 1.230 6.642 ( -5.276 0.028 0.227) 5.281 6.807 ( 0.136 3.189 0.592) 3.246 7.467 ( 1.847 -1.856 1.012) 2.807 8.747 ( -4.293 2.619 1.172) 5.163 9.168 ( -1.156 -2.630 -2.076) 3.544 9.345 ( 2.627 3.668 -4.820) 6.602 10.039 ( 0.229 -0.824 0.290) 0.903 10.227 ( 2.949 -0.742 3.189) 4.406 10.437 ( 1.729 -0.558 0.217) 1.830 10.581 ( 2.682 -0.637 1.511) 3.143 10.995 ( -6.627 2.703 -0.233) 7.161 ======================= Grid point 31 (25/126) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 2.120 2.641 1.257) 3.612 1.418 ( 3.210 -3.944 -0.675) 5.130 1.611 ( 0.193 -2.527 -0.358) 2.560 2.002 ( 1.154 2.266 -2.019) 3.247 2.344 ( 4.597 -0.065 -2.497) 5.232 2.879 ( 5.151 -3.119 -4.556) 7.551 3.388 ( -1.564 0.721 -1.424) 2.235 3.699 ( -1.605 -3.390 3.234) 4.953 4.514 ( -1.458 4.998 1.297) 5.365 6.331 ( -1.487 1.219 0.408) 1.966 6.619 ( 4.501 -0.300 -1.867) 4.882 6.816 ( -4.697 0.709 2.069) 5.181 7.479 ( 1.500 0.813 0.222) 1.720 8.642 ( -2.359 -1.969 -0.323) 3.089 9.098 ( 1.295 0.934 -0.198) 1.609 9.464 ( 0.484 -2.324 -0.842) 2.519 10.155 ( -1.723 -3.292 -0.417) 3.739 10.252 ( 1.747 -2.596 3.480) 4.680 10.474 ( 1.886 2.448 -0.829) 3.199 10.601 ( -0.656 -0.893 -1.531) 1.890 10.791 ( -2.038 0.268 0.588) 2.138 ======================= Grid point 32 (26/126) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -1.294 2.843 0.105) 3.125 1.359 ( -2.358 -3.933 1.828) 4.937 1.494 ( 0.623 -5.125 -0.451) 5.183 2.055 ( -0.827 3.200 0.204) 3.311 2.445 ( 2.827 0.984 -0.661) 3.066 2.851 ( 1.895 -5.490 2.365) 6.271 3.339 ( -2.192 -1.088 -0.029) 2.447 3.625 ( 1.737 -3.591 0.111) 3.991 4.618 ( -1.306 6.623 -0.844) 6.803 6.374 ( 1.886 1.965 1.312) 3.023 6.688 ( 1.732 0.075 -1.595) 2.356 6.733 ( -3.243 -0.467 1.349) 3.543 7.520 ( -0.067 1.262 -0.102) 1.268 8.573 ( -0.016 -1.475 -0.604) 1.594 9.156 ( 1.909 0.303 -1.483) 2.437 9.416 ( 0.086 -2.092 2.823) 3.514 9.987 ( -1.993 -5.662 -1.745) 6.251 10.230 ( 0.620 -2.695 1.704) 3.248 10.502 ( -0.108 -1.776 0.064) 1.780 10.636 ( 0.697 3.125 -0.113) 3.204 10.777 ( 0.471 -0.150 -1.141) 1.243 ======================= Grid point 33 (27/126) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( -2.582 2.478 -0.247) 3.588 1.244 ( -1.009 0.458 0.758) 1.343 1.483 ( 4.204 -3.063 0.552) 5.231 2.111 ( -0.927 3.590 1.207) 3.899 2.469 ( -0.672 -0.559 4.596) 4.679 2.779 ( 1.643 -3.568 2.674) 4.752 3.309 ( 0.992 -0.522 -4.052) 4.204 3.607 ( 2.887 -3.129 0.629) 4.303 4.684 ( -3.505 4.123 -0.435) 5.429 6.426 ( 0.014 -0.803 0.296) 0.856 6.634 ( -3.480 0.782 0.536) 3.607 6.757 ( 3.317 0.124 -0.112) 3.321 7.517 ( -1.720 0.551 -0.856) 1.999 8.593 ( 2.146 0.363 0.665) 2.276 9.130 ( -1.212 -2.854 -2.369) 3.902 9.423 ( 2.134 0.199 3.911) 4.460 9.935 ( 4.180 -1.497 -1.609) 4.723 10.171 ( 0.050 -2.951 -0.862) 3.075 10.474 ( 0.658 -0.928 1.105) 1.586 10.674 ( -2.162 2.141 -0.245) 3.052 10.793 ( 1.749 -1.165 -0.529) 2.167 ======================= Grid point 34 (28/126) ======================= q-point: ( 0.63 -0.03 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -2.875 1.393 -0.079) 3.195 1.355 ( 3.763 3.174 1.321) 5.097 1.513 ( 5.145 -2.485 -0.862) 5.778 2.117 ( -2.438 -0.520 3.174) 4.036 2.438 ( -2.080 1.437 4.706) 5.342 2.809 ( 5.876 -1.904 -1.230) 6.298 3.330 ( 1.731 -1.039 -4.506) 4.937 3.619 ( 2.813 -0.834 0.237) 2.944 4.638 ( -6.234 1.531 1.293) 6.548 6.351 ( -2.177 -1.787 -0.624) 2.885 6.648 ( -0.113 3.196 0.180) 3.203 6.786 ( 0.613 -2.770 -0.291) 2.852 7.504 ( -1.263 1.705 0.251) 2.137 8.622 ( 1.816 -1.771 1.776) 3.097 9.084 ( -0.983 1.450 -2.934) 3.417 9.459 ( 2.669 -2.070 2.887) 4.443 10.033 ( 6.406 -1.495 -2.075) 6.898 10.164 ( 1.633 1.375 -0.869) 2.305 10.495 ( 1.605 0.646 0.512) 1.805 10.643 ( -3.014 0.011 0.266) 3.026 10.794 ( 0.294 -0.454 0.578) 0.791 ======================= Grid point 35 (29/126) ======================= q-point: (-0.37 -0.03 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -2.809 -0.851 1.163) 3.157 1.400 ( 3.840 -4.285 -2.204) 6.162 1.592 ( 3.287 -1.194 -0.124) 3.499 2.012 ( -2.582 -3.512 1.629) 4.653 2.421 ( -2.507 -0.159 -0.382) 2.541 2.858 ( 4.318 -5.787 -6.472) 9.697 3.341 ( 0.978 0.916 -3.027) 3.310 3.694 ( 3.089 1.513 1.568) 3.780 4.534 ( -5.517 1.296 3.281) 6.548 6.321 ( -0.840 1.934 -0.750) 2.238 6.673 ( -1.656 -4.838 -1.742) 5.402 6.743 ( 1.667 3.593 1.225) 4.146 7.510 ( -1.512 0.484 1.225) 2.005 8.635 ( 2.046 0.249 1.238) 2.404 9.108 ( -1.451 2.006 -2.773) 3.717 9.458 ( 2.676 -2.662 0.883) 3.876 10.098 ( 4.345 -2.739 -0.567) 5.168 10.250 ( 2.093 1.528 -0.508) 2.641 10.523 ( -2.022 -0.575 1.620) 2.654 10.595 ( 0.347 0.901 -1.172) 1.519 10.802 ( -0.508 1.830 1.401) 2.360 ======================= Grid point 36 (30/126) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 0.367 -9.468 -12.883) 15.992 0.734 ( -2.674 -16.183 -16.141) 23.013 1.005 ( 2.416 -20.615 -19.204) 28.277 1.815 ( -0.106 -0.134 -2.857) 2.862 1.910 ( -1.132 -4.253 -6.409) 7.774 1.991 ( 0.555 -7.409 -1.775) 7.639 3.720 ( -0.278 5.358 1.422) 5.551 3.790 ( 0.444 -1.052 2.050) 2.347 4.694 ( -0.126 5.233 -0.829) 5.300 6.465 ( 0.053 1.176 -0.094) 1.181 6.757 ( -2.526 7.092 -0.098) 7.529 6.917 ( 4.222 -4.006 4.803) 7.546 7.399 ( -1.803 5.511 -6.715) 8.872 8.875 ( 0.187 2.775 0.698) 2.868 9.111 ( -1.083 3.726 -3.192) 5.025 9.266 ( 1.412 -3.963 -2.825) 5.067 9.971 ( 0.390 -9.950 6.615) 11.955 10.226 ( -0.137 -0.278 0.923) 0.974 10.414 ( 0.159 0.305 0.247) 0.423 10.545 ( -0.585 -7.248 6.192) 9.551 11.146 ( -0.130 10.388 -6.228) 12.112 ======================= Grid point 38 (31/126) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 11.625 8.425 4.434) 15.026 1.001 ( 14.523 -1.427 -6.700) 16.058 1.448 ( 7.515 6.028 -4.204) 10.511 1.877 ( 1.002 4.640 -1.981) 5.144 2.042 ( 6.093 0.658 -3.336) 6.978 2.237 ( 12.765 5.848 -12.441) 18.759 3.569 ( -7.360 -0.506 0.683) 7.409 3.768 ( 0.787 -4.957 0.776) 5.078 4.650 ( -1.450 2.017 2.054) 3.224 6.437 ( -1.451 0.284 -0.766) 1.665 6.575 ( -6.288 -1.184 -0.883) 6.459 6.941 ( 1.740 -5.211 2.643) 6.096 7.416 ( 0.971 5.534 -0.580) 5.649 8.786 ( -3.526 -2.558 0.676) 4.409 9.086 ( -1.672 2.618 -0.699) 3.185 9.320 ( 4.651 -3.748 -2.717) 6.562 10.091 ( 2.981 -1.120 -0.834) 3.292 10.276 ( 1.125 2.132 4.622) 5.213 10.433 ( 0.576 -0.113 0.695) 0.909 10.600 ( -0.188 -0.249 1.245) 1.283 10.958 ( -5.061 -1.561 -2.512) 5.862 ======================= Grid point 39 (32/126) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 4.186 1.381 0.743) 4.470 1.199 ( 6.565 0.588 0.132) 6.592 1.563 ( -0.644 -1.922 0.511) 2.090 2.020 ( 1.233 6.175 0.228) 6.301 2.217 ( 6.836 4.234 0.528) 8.058 2.560 ( 7.969 1.939 -10.364) 13.217 3.457 ( -3.474 0.990 0.615) 3.664 3.628 ( -0.556 -8.324 -0.766) 8.378 4.688 ( -0.995 4.070 2.275) 4.768 6.410 ( -2.814 1.716 -0.388) 3.319 6.518 ( 1.959 -0.389 -1.742) 2.650 6.866 ( 0.227 -3.500 1.353) 3.759 7.536 ( 0.084 4.093 1.865) 4.499 8.649 ( -3.284 -3.114 0.145) 4.528 9.110 ( -1.479 2.232 -0.448) 2.715 9.334 ( 4.205 -3.085 -1.932) 5.562 10.049 ( -0.864 -5.605 -0.839) 5.733 10.291 ( -0.891 -2.198 3.283) 4.050 10.418 ( 1.447 -0.761 -1.452) 2.186 10.629 ( -0.796 4.147 -0.227) 4.229 10.853 ( -2.863 -1.508 0.538) 3.280 ======================= Grid point 40 (33/126) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 1.735 -0.714 -2.014) 2.752 1.295 ( 2.476 -0.096 0.514) 2.530 1.398 ( -4.613 -6.658 -0.115) 8.101 2.130 ( -0.688 3.944 -0.777) 4.078 2.416 ( 3.636 3.618 2.821) 5.854 2.643 ( 3.054 -2.648 -5.439) 6.776 3.405 ( -1.767 -4.803 1.351) 5.293 3.501 ( 0.741 -0.798 -0.619) 1.252 4.764 ( -0.352 4.177 1.198) 4.360 6.429 ( -0.447 3.000 0.034) 3.033 6.573 ( 4.127 -0.865 -1.857) 4.607 6.804 ( -2.158 -1.469 1.511) 3.017 7.567 ( -1.001 0.264 0.955) 1.408 8.581 ( -0.741 1.051 0.213) 1.303 9.101 ( -1.493 -0.051 -1.500) 2.117 9.367 ( 3.518 -2.202 -0.266) 4.159 9.885 ( -2.428 -4.496 -0.983) 5.203 10.196 ( -1.197 -4.290 1.131) 4.595 10.440 ( 1.410 -0.900 -0.163) 1.681 10.705 ( -0.081 3.703 -0.119) 3.706 10.781 ( -1.466 -1.053 0.335) 1.836 ======================= Grid point 41 (34/126) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -1.496 0.364 -3.104) 3.465 1.227 ( 0.644 -1.466 -0.752) 1.769 1.328 ( 3.593 -2.099 0.131) 4.163 2.170 ( 0.141 1.268 -1.122) 1.699 2.518 ( 1.364 2.234 3.450) 4.331 2.627 ( 2.057 -4.249 -3.560) 5.912 3.279 ( -2.484 -1.577 -1.867) 3.484 3.531 ( 1.812 -0.325 2.221) 2.885 4.815 ( -1.132 1.881 1.220) 2.511 6.466 ( -1.930 1.883 -1.018) 2.882 6.609 ( 1.014 -3.237 -0.278) 3.404 6.753 ( 0.578 1.186 1.446) 1.957 7.544 ( -0.684 0.149 -0.198) 0.728 8.623 ( 0.489 1.220 1.174) 1.762 9.071 ( -1.597 1.044 -2.511) 3.154 9.364 ( 3.033 -3.799 0.210) 4.865 9.839 ( 1.249 0.035 -0.575) 1.376 10.106 ( 0.186 -1.980 0.311) 2.013 10.441 ( 0.708 -0.782 0.125) 1.062 10.738 ( -1.033 0.635 -0.106) 1.217 10.772 ( 0.614 0.646 0.256) 0.928 ======================= Grid point 43 (35/126) ======================= q-point: (-0.16 -0.04 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -1.415 -1.450 -3.317) 3.887 1.334 ( 1.657 -2.869 0.640) 3.375 1.384 ( 5.665 4.896 -0.199) 7.490 2.186 ( -0.338 -0.681 1.686) 1.849 2.495 ( -0.927 -7.051 1.662) 7.303 2.596 ( 1.383 -0.850 -2.978) 3.391 3.277 ( -0.927 4.818 -3.163) 5.838 3.552 ( 2.347 -1.272 0.842) 2.799 4.789 ( -2.599 -0.410 1.787) 3.180 6.414 ( -4.242 1.011 0.483) 4.387 6.569 ( 2.124 -2.700 -3.144) 4.657 6.798 ( -0.253 0.460 1.873) 1.945 7.566 ( 0.375 1.907 0.701) 2.066 8.614 ( 0.301 -1.443 1.415) 2.044 9.096 ( -0.910 3.329 -2.190) 4.087 9.354 ( 2.767 -3.773 -0.223) 4.684 9.886 ( 3.320 0.785 -1.047) 3.568 10.157 ( 2.416 3.021 0.451) 3.895 10.444 ( 1.314 -0.987 -0.202) 1.656 10.720 ( -2.109 0.466 0.130) 2.164 10.797 ( 1.550 0.255 0.781) 1.754 ======================= Grid point 44 (36/126) ======================= q-point: (-0.16 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( -0.348 -2.698 -3.889) 4.746 1.213 ( -3.579 -7.228 2.355) 8.402 1.554 ( 2.128 1.440 1.494) 2.972 2.066 ( -5.578 -4.936 5.329) 9.158 2.309 ( 0.285 -9.768 -3.223) 10.290 2.518 ( -3.942 -6.194 -9.627) 12.107 3.405 ( 0.009 7.971 0.019) 7.971 3.611 ( 5.256 0.004 -1.571) 5.486 4.718 ( -2.962 -0.492 2.882) 4.162 6.398 ( -1.813 3.137 -0.204) 3.629 6.562 ( 2.677 -2.216 -2.328) 4.183 6.783 ( -1.263 1.112 1.029) 1.973 7.582 ( -1.233 -0.685 1.964) 2.418 8.646 ( 2.418 2.317 1.189) 3.554 9.134 ( -2.111 2.838 -2.534) 4.351 9.312 ( 2.937 -5.407 -0.568) 6.180 9.992 ( 2.521 2.100 -0.496) 3.318 10.264 ( 1.572 2.978 0.662) 3.431 10.446 ( 1.951 -2.493 -0.750) 3.253 10.676 ( -1.680 -0.498 1.714) 2.451 10.857 ( 1.591 2.431 0.128) 2.908 ======================= Grid point 45 (37/126) ======================= q-point: (-0.16 -0.04 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( -8.521 -12.599 3.518) 15.611 0.961 ( 1.676 -11.020 -9.605) 14.715 1.451 ( -6.091 -8.744 -2.021) 10.846 1.883 ( -4.066 -1.711 0.404) 4.430 2.107 ( -0.624 -10.263 -4.569) 11.252 2.206 ( -6.442 -10.306 -12.955) 17.763 3.578 ( 0.260 8.260 1.253) 8.359 3.733 ( 5.345 0.204 -0.071) 5.350 4.664 ( -2.018 0.495 2.400) 3.174 6.429 ( -0.168 1.889 -0.656) 2.007 6.643 ( 0.930 6.073 -0.204) 6.148 6.815 ( 3.649 0.020 0.266) 3.659 7.486 ( -3.809 -3.091 0.763) 4.964 8.773 ( 2.507 4.082 1.213) 4.941 9.119 ( -3.559 1.867 -2.344) 4.653 9.282 ( 4.460 -4.981 -1.831) 6.932 10.040 ( 0.592 -0.121 -0.174) 0.629 10.297 ( -1.565 -1.216 3.742) 4.234 10.420 ( 0.136 -1.156 -1.706) 2.065 10.646 ( 0.285 -1.999 4.778) 5.187 10.961 ( 1.656 5.112 -3.267) 6.289 ======================= Grid point 46 (38/126) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( -4.143 22.201 0.000) 22.584 0.499 ( -1.703 21.418 0.000) 21.485 0.696 ( 2.291 32.617 0.000) 32.698 1.794 ( 1.916 1.553 -0.000) 2.467 1.844 ( -0.033 2.146 0.000) 2.147 2.012 ( -0.694 3.547 0.000) 3.614 3.730 ( 0.175 -5.950 -0.000) 5.952 3.812 ( -0.370 0.487 0.000) 0.612 4.630 ( 0.228 1.056 0.000) 1.081 6.463 ( -0.055 -1.398 -0.000) 1.399 6.751 ( 3.872 -7.637 -0.000) 8.563 7.019 ( -12.216 -1.984 0.000) 12.376 7.240 ( 8.397 6.682 -0.000) 10.731 8.884 ( -0.082 -2.524 -0.000) 2.525 9.077 ( 0.650 -1.838 -0.000) 1.949 9.241 ( -1.320 4.494 0.000) 4.684 10.050 ( -0.699 0.395 0.000) 0.803 10.269 ( 0.324 3.335 0.000) 3.351 10.412 ( -1.023 -1.475 -0.000) 1.795 10.761 ( 2.724 -1.570 -0.000) 3.144 10.924 ( -0.917 -0.780 0.000) 1.204 ======================= Grid point 47 (39/126) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 2.038 13.105 0.000) 13.262 0.951 ( 9.804 10.598 0.000) 14.437 1.418 ( 9.081 16.172 0.000) 18.547 1.923 ( 7.780 1.760 -0.000) 7.977 1.997 ( 4.220 10.877 0.000) 11.667 2.100 ( -2.122 8.741 0.000) 8.995 3.589 ( 0.766 -9.087 -0.000) 9.119 3.731 ( -6.945 0.045 0.000) 6.945 4.685 ( 2.692 0.592 -0.000) 2.757 6.422 ( 0.288 -2.158 -0.000) 2.177 6.639 ( -1.785 -6.168 -0.000) 6.421 6.818 ( -3.488 0.002 0.000) 3.488 7.493 ( 5.040 3.820 -0.000) 6.324 8.786 ( -2.671 -3.920 -0.000) 4.743 9.094 ( 4.133 -2.613 -0.000) 4.890 9.265 ( -5.036 6.133 0.000) 7.935 10.037 ( -1.100 0.383 0.000) 1.164 10.353 ( 1.466 -2.069 -0.000) 2.535 10.386 ( -0.305 2.698 0.000) 2.715 10.718 ( -2.573 -0.493 0.000) 2.620 10.905 ( 0.683 -2.102 -0.000) 2.210 ======================= Grid point 48 (40/126) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 0.880 3.570 0.000) 3.677 1.241 ( 3.104 5.981 0.000) 6.739 1.571 ( -2.428 -2.244 0.000) 3.306 2.169 ( 5.210 2.508 -0.000) 5.782 2.265 ( 1.976 10.209 0.000) 10.399 2.387 ( 4.824 12.428 0.000) 13.332 3.403 ( 0.048 -9.826 -0.000) 9.826 3.594 ( -5.746 0.933 0.000) 5.822 4.747 ( 2.614 0.424 -0.000) 2.649 6.397 ( 2.367 -3.048 -0.000) 3.859 6.536 ( -3.658 2.100 0.000) 4.218 6.795 ( 1.682 -1.073 -0.000) 1.995 7.603 ( 1.345 0.379 -0.000) 1.397 8.658 ( -2.696 -1.984 0.000) 3.347 9.107 ( 3.050 -3.627 -0.000) 4.739 9.307 ( -3.761 6.583 0.000) 7.581 9.986 ( -2.647 -2.451 0.000) 3.608 10.270 ( -1.474 -3.571 -0.000) 3.863 10.439 ( -1.882 2.863 0.000) 3.426 10.695 ( 0.954 -0.174 -0.000) 0.970 10.857 ( -1.178 -1.776 -0.000) 2.131 ======================= Grid point 49 (41/126) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 1.074 1.839 0.000) 2.130 1.340 ( -1.872 3.020 0.000) 3.553 1.381 ( -6.175 -5.559 0.000) 8.309 2.204 ( -1.300 -0.552 0.000) 1.412 2.500 ( 1.030 7.082 0.000) 7.156 2.584 ( -0.670 3.732 0.000) 3.791 3.238 ( 1.321 -5.976 -0.000) 6.121 3.561 ( -1.297 1.664 0.000) 2.110 4.809 ( 2.229 0.382 -0.000) 2.261 6.421 ( 4.564 -1.474 -0.000) 4.796 6.535 ( -2.218 3.367 0.000) 4.032 6.817 ( 0.447 -0.431 -0.000) 0.621 7.573 ( -0.793 -2.374 -0.000) 2.503 8.630 ( -0.701 2.026 0.000) 2.144 9.072 ( 1.636 -4.197 -0.000) 4.505 9.352 ( -3.550 4.609 0.000) 5.818 9.874 ( -2.875 -1.030 0.000) 3.054 10.163 ( -2.398 -3.103 -0.000) 3.922 10.442 ( -1.229 1.092 0.000) 1.644 10.721 ( 1.845 -0.674 -0.000) 1.964 10.806 ( -1.636 -0.202 0.000) 1.648 ======================= Grid point 50 (42/126) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 0.687 1.171 0.000) 1.358 1.220 ( -0.819 1.372 0.000) 1.598 1.328 ( -3.597 2.183 0.000) 4.207 2.157 ( -0.414 -1.435 -0.000) 1.493 2.558 ( -2.508 1.164 0.000) 2.765 2.585 ( -1.667 0.232 0.000) 1.683 3.258 ( 2.584 3.176 0.000) 4.094 3.555 ( -0.952 -0.706 0.000) 1.185 4.829 ( 1.016 -1.949 -0.000) 2.198 6.453 ( 0.941 -1.360 -0.000) 1.654 6.609 ( 0.407 2.939 0.000) 2.967 6.768 ( -0.867 -1.442 -0.000) 1.683 7.542 ( 0.622 0.036 -0.000) 0.623 8.637 ( -1.083 -1.119 -0.000) 1.557 9.042 ( 2.343 -1.656 -0.000) 2.869 9.366 ( -3.639 4.651 0.000) 5.905 9.833 ( -1.045 -0.301 0.000) 1.088 10.109 ( -0.048 1.986 0.000) 1.987 10.442 ( -0.680 0.813 0.000) 1.060 10.737 ( 1.051 -0.451 -0.000) 1.143 10.774 ( -0.740 -0.907 -0.000) 1.171 ======================= Grid point 52 (43/126) ======================= q-point: ( 0.06 -0.06 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -2.388 1.992 0.000) 3.110 1.300 ( -2.500 0.498 0.000) 2.549 1.397 ( 4.920 6.908 0.000) 8.481 2.119 ( 1.329 -4.229 -0.000) 4.433 2.480 ( -3.350 -2.956 0.000) 4.468 2.553 ( -3.614 0.945 0.000) 3.736 3.418 ( 0.737 8.608 0.000) 8.640 3.496 ( -0.737 -2.789 -0.000) 2.885 4.777 ( 0.593 -4.180 -0.000) 4.222 6.427 ( 0.811 -2.683 -0.000) 2.803 6.556 ( -5.128 0.667 0.000) 5.171 6.820 ( 2.474 1.218 -0.000) 2.758 7.577 ( 1.344 0.269 -0.000) 1.371 8.584 ( 0.647 -1.349 -0.000) 1.496 9.083 ( 2.427 -0.161 -0.000) 2.432 9.365 ( -4.832 2.836 0.000) 5.603 9.875 ( 2.663 4.213 0.000) 4.984 10.207 ( 1.312 4.662 0.000) 4.843 10.439 ( -1.642 0.833 0.000) 1.841 10.704 ( 0.114 -3.859 -0.000) 3.861 10.785 ( 1.757 1.077 -0.000) 2.061 ======================= Grid point 53 (44/126) ======================= q-point: ( 0.06 -0.06 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( -6.444 2.390 0.000) 6.873 1.214 ( -4.369 -2.862 0.000) 5.223 1.568 ( 1.356 1.301 -0.000) 1.879 2.027 ( 0.421 -6.421 -0.000) 6.435 2.271 ( -7.065 -7.721 -0.000) 10.466 2.403 ( -12.021 -1.273 0.000) 12.088 3.462 ( 4.049 -2.202 -0.000) 4.610 3.620 ( -0.374 10.128 0.000) 10.135 4.712 ( 1.402 -3.953 -0.000) 4.194 6.406 ( 2.721 -2.306 -0.000) 3.567 6.499 ( -2.159 1.355 0.000) 2.549 6.881 ( -0.161 3.451 0.000) 3.454 7.557 ( 0.083 -4.353 -0.000) 4.354 8.651 ( 3.519 3.079 -0.000) 4.676 9.104 ( 2.220 -2.675 -0.000) 3.476 9.316 ( -5.566 3.773 0.000) 6.724 10.040 ( 1.071 5.319 0.000) 5.426 10.327 ( 1.625 4.343 0.000) 4.638 10.402 ( -2.334 0.075 0.000) 2.335 10.626 ( 1.634 -5.116 -0.000) 5.371 10.859 ( 2.455 1.505 -0.000) 2.880 ======================= Grid point 54 (45/126) ======================= q-point: ( 0.06 -0.06 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -16.053 -1.152 0.000) 16.094 0.978 ( -9.903 -8.143 0.000) 12.821 1.368 ( -14.852 -10.855 0.000) 18.396 1.865 ( -1.281 -6.849 -0.000) 6.968 1.990 ( -7.766 -3.442 0.000) 8.494 2.118 ( -9.847 0.425 0.000) 9.856 3.573 ( 8.022 0.041 -0.000) 8.022 3.775 ( -1.114 5.975 0.000) 6.078 4.667 ( 0.532 -2.741 -0.000) 2.792 6.428 ( 1.963 -0.418 -0.000) 2.007 6.565 ( 5.774 1.579 -0.000) 5.986 6.969 ( -1.220 6.664 0.000) 6.775 7.410 ( -2.053 -7.899 -0.000) 8.161 8.793 ( 3.660 2.707 -0.000) 4.552 9.078 ( 1.962 -3.366 -0.000) 3.896 9.294 ( -5.583 4.590 0.000) 7.227 10.080 ( -2.784 1.534 0.000) 3.178 10.330 ( -1.066 -1.604 -0.000) 1.926 10.440 ( -0.381 0.322 0.000) 0.499 10.620 ( 4.041 1.409 -0.000) 4.279 10.921 ( 1.751 -0.055 -0.000) 1.752 ======================= Grid point 56 (46/126) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 0.764 7.628 -3.582) 8.462 1.249 ( -3.133 9.201 6.687) 11.798 1.553 ( 0.852 6.228 -0.463) 6.303 1.885 ( 1.131 4.503 0.684) 4.693 2.225 ( 3.768 6.665 4.243) 8.753 2.465 ( -1.845 16.459 9.839) 19.264 3.417 ( -0.656 -7.050 0.567) 7.103 3.817 ( -1.592 -0.152 -1.691) 2.327 4.584 ( 1.187 -2.929 -2.742) 4.184 6.365 ( -0.252 -3.594 0.815) 3.694 6.552 ( 1.629 0.542 0.352) 1.753 6.901 ( -4.203 -3.371 -1.310) 5.545 7.454 ( 2.936 2.874 -0.162) 4.112 8.729 ( -0.433 -3.523 -0.991) 3.686 9.055 ( 0.358 -0.514 2.230) 2.316 9.433 ( -0.464 3.741 0.331) 3.784 10.140 ( -3.726 3.641 -1.145) 5.334 10.273 ( 0.241 -0.401 -1.040) 1.140 10.463 ( 1.363 2.189 -0.134) 2.582 10.620 ( 2.074 -2.367 -0.341) 3.165 10.871 ( 0.068 -3.850 0.327) 3.865 ======================= Grid point 57 (47/126) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 0.737 1.153 -0.779) 1.575 1.369 ( -1.797 7.781 0.657) 8.013 1.582 ( -2.796 -1.283 0.640) 3.142 2.068 ( 4.214 5.285 -3.528) 7.624 2.397 ( 3.601 3.093 1.898) 5.113 2.733 ( -3.580 12.429 5.443) 14.033 3.283 ( -0.807 -3.866 2.321) 4.581 3.714 ( -5.423 -1.447 -0.413) 5.628 4.601 ( 5.703 -2.577 -2.942) 6.915 6.312 ( 0.573 -1.649 0.255) 1.764 6.640 ( 0.845 4.202 1.340) 4.491 6.764 ( -1.541 -2.751 -0.814) 3.257 7.535 ( 2.068 -0.842 -1.126) 2.501 8.664 ( -1.454 -0.141 -1.509) 2.100 9.043 ( 0.755 -2.037 3.202) 3.869 9.487 ( -2.312 4.606 -1.486) 5.363 10.082 ( -6.230 0.960 0.858) 6.362 10.247 ( -1.209 -1.378 -0.026) 1.833 10.543 ( -1.071 1.855 -0.336) 2.168 10.583 ( 3.013 -2.710 -0.010) 4.053 10.824 ( 0.574 -1.792 -0.836) 2.059 ======================= Grid point 58 (48/126) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 0.383 1.393 -0.709) 1.610 1.373 ( -4.356 -4.034 -0.448) 5.955 1.500 ( -3.817 3.759 0.328) 5.368 2.171 ( 0.788 -0.324 -2.042) 2.213 2.534 ( 3.405 2.744 -4.444) 6.235 2.779 ( -6.979 5.222 1.169) 8.794 3.230 ( -1.452 0.106 4.979) 5.188 3.613 ( -2.132 -0.214 0.760) 2.274 4.675 ( 6.028 -2.888 -1.992) 6.975 6.343 ( 2.486 1.819 0.234) 3.089 6.633 ( -1.445 -1.434 1.200) 2.363 6.795 ( 0.825 1.784 -0.793) 2.119 7.515 ( 0.666 -2.446 -0.603) 2.606 8.665 ( -1.522 1.757 -2.415) 3.352 9.017 ( 0.854 -1.003 3.433) 3.677 9.512 ( -3.489 3.243 -2.199) 5.246 9.976 ( -4.808 0.613 2.795) 5.595 10.169 ( -2.748 -1.335 -0.684) 3.131 10.500 ( -1.658 -0.124 -0.040) 1.663 10.644 ( 3.032 -0.342 0.016) 3.051 10.809 ( -0.318 -0.282 -0.737) 0.851 ======================= Grid point 59 (49/126) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -0.456 0.507 -2.224) 2.326 1.253 ( 0.602 1.077 -0.236) 1.256 1.494 ( -4.267 3.203 -0.413) 5.351 2.134 ( -0.770 -2.331 -0.986) 2.646 2.550 ( -3.173 -0.700 -3.657) 4.892 2.789 ( -3.635 6.085 1.955) 7.353 3.257 ( 2.711 1.968 0.570) 3.398 3.593 ( -1.726 1.436 1.802) 2.879 4.693 ( 3.681 -5.451 -0.938) 6.644 6.433 ( 0.218 1.582 -0.347) 1.634 6.624 ( 3.560 -0.125 0.983) 3.695 6.766 ( -3.292 -1.195 -0.602) 3.553 7.512 ( 1.815 -0.474 -0.172) 1.884 8.618 ( -2.797 -1.376 -1.737) 3.569 9.065 ( 0.797 2.890 3.641) 4.717 9.498 ( -2.604 2.303 -3.338) 4.819 9.894 ( -3.659 0.522 2.159) 4.280 10.165 ( 0.602 3.260 -0.069) 3.316 10.483 ( -0.554 0.589 0.012) 0.809 10.679 ( 2.057 -1.229 -0.581) 2.466 10.784 ( -2.023 -0.101 0.365) 2.058 ======================= Grid point 60 (50/126) ======================= q-point: ( 0.27 -0.07 -0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 0.009 -0.628 -1.740) 1.850 1.399 ( 1.576 5.094 -2.021) 5.702 1.481 ( -1.486 3.908 0.815) 4.260 2.068 ( -1.366 -1.850 -0.707) 2.406 2.443 ( -3.946 -2.510 -0.627) 4.719 2.829 ( -5.800 6.532 3.907) 9.569 3.354 ( 3.424 -1.079 -1.593) 3.928 3.624 ( -0.853 5.615 0.209) 5.683 4.617 ( 2.459 -7.270 -0.440) 7.687 6.396 ( -2.198 -1.536 -0.853) 2.814 6.662 ( -3.391 -0.022 0.816) 3.488 6.748 ( 4.825 0.271 -0.115) 4.834 7.530 ( 0.909 -1.296 -0.832) 1.789 8.571 ( -0.528 1.294 -0.260) 1.421 9.101 ( -0.552 0.036 3.141) 3.190 9.489 ( -3.458 2.575 -3.717) 5.693 9.944 ( 2.589 5.781 2.244) 6.720 10.260 ( 1.034 3.384 -1.197) 3.736 10.498 ( 0.720 0.348 0.372) 0.882 10.643 ( -3.280 -2.341 -0.573) 4.070 10.758 ( 1.289 -0.172 0.727) 1.490 ======================= Grid point 61 (51/126) ======================= q-point: ( 0.27 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( -1.878 -2.092 -3.077) 4.168 1.402 ( -5.766 2.581 1.082) 6.409 1.591 ( 0.790 1.915 1.192) 2.390 1.992 ( -4.014 -1.105 -0.715) 4.224 2.305 ( -5.350 -0.716 1.409) 5.578 2.763 ( -11.023 2.139 6.369) 12.909 3.354 ( 2.539 -2.573 1.349) 3.858 3.761 ( 1.241 5.237 -2.481) 5.926 4.546 ( 3.335 -4.432 -1.571) 5.765 6.338 ( 0.404 -1.495 -0.313) 1.580 6.587 ( -4.113 0.524 1.268) 4.335 6.848 ( 5.097 -0.461 -1.097) 5.234 7.492 ( -1.428 -1.383 -0.936) 2.197 8.642 ( 2.460 2.595 -0.206) 3.582 9.069 ( -0.233 -1.579 2.141) 2.671 9.474 ( -3.441 2.702 -1.317) 4.569 10.137 ( 2.105 5.526 1.005) 5.998 10.325 ( -0.040 0.525 -3.435) 3.475 10.459 ( -1.293 -3.041 0.516) 3.345 10.563 ( -0.914 1.473 2.167) 2.775 10.806 ( 2.912 0.012 -0.718) 2.999 ======================= Grid point 65 (52/126) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( -0.242 0.262 -2.941) 2.963 1.480 ( -0.449 -0.709 -0.653) 1.063 1.621 ( 0.530 -2.666 1.408) 3.061 2.019 ( 1.617 0.989 -3.440) 3.927 2.388 ( -0.612 0.010 -0.362) 0.711 2.996 ( -0.614 1.730 -2.597) 3.180 3.378 ( 0.121 1.671 3.516) 3.895 3.693 ( -0.634 -1.599 -1.269) 2.138 4.435 ( 0.683 -1.023 0.592) 1.365 6.322 ( -0.505 2.259 -0.387) 2.347 6.674 ( -1.255 -5.210 -1.819) 5.659 6.745 ( 1.516 4.808 1.977) 5.415 7.482 ( -0.259 -0.826 -0.357) 0.937 8.661 ( 1.067 1.372 -0.456) 1.797 9.084 ( -1.515 -0.276 1.897) 2.444 9.520 ( 0.927 1.590 -2.866) 3.406 10.146 ( 0.556 -2.761 0.359) 2.839 10.286 ( -1.095 -1.099 0.517) 1.635 10.441 ( 0.095 -1.160 0.769) 1.395 10.639 ( -0.296 1.959 -0.753) 2.120 10.773 ( 0.534 0.858 0.488) 1.122 ======================= Grid point 66 (53/126) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 0.830 -0.013 -5.627) 5.688 1.357 ( -4.894 -5.509 -1.583) 7.537 1.566 ( 0.463 -2.673 0.260) 2.726 2.078 ( 1.639 0.076 -5.566) 5.803 2.357 ( 1.461 -2.034 -6.920) 7.359 2.922 ( -3.580 -2.700 -6.711) 8.072 3.409 ( -2.382 2.277 3.167) 4.570 3.666 ( -0.167 0.724 3.175) 3.261 4.483 ( 4.900 -1.332 2.506) 5.663 6.398 ( 0.702 4.656 0.340) 4.721 6.571 ( -0.277 -2.796 -1.142) 3.033 6.841 ( -0.133 1.493 1.646) 2.226 7.450 ( 0.555 -1.426 -0.429) 1.589 8.712 ( -1.787 2.880 -0.980) 3.528 9.066 ( 0.409 1.248 1.432) 1.943 9.530 ( -2.259 -0.193 -4.461) 5.004 10.109 ( 1.203 -1.233 3.124) 3.568 10.187 ( -4.593 -1.949 0.008) 4.989 10.432 ( 2.655 -2.672 0.610) 3.816 10.635 ( -0.639 -0.825 -0.728) 1.272 10.848 ( -0.611 5.230 0.537) 5.293 ======================= Grid point 67 (54/126) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -0.583 0.337 -7.524) 7.554 1.201 ( 2.053 -0.925 -3.030) 3.775 1.531 ( 0.742 -2.137 -0.329) 2.286 2.050 ( -1.241 -1.979 -4.509) 5.078 2.408 ( 4.630 -0.784 -9.374) 10.484 2.842 ( 1.005 -0.816 -8.780) 8.875 3.390 ( -3.797 2.837 5.641) 7.368 3.686 ( -0.345 0.967 1.410) 1.744 4.521 ( 3.339 -3.936 4.386) 6.774 6.464 ( -0.012 -0.424 -0.638) 0.766 6.583 ( 0.289 3.369 0.730) 3.459 6.794 ( -2.140 -1.532 0.286) 2.647 7.465 ( 2.016 -0.522 0.675) 2.190 8.684 ( -4.605 1.988 -0.186) 5.019 9.162 ( 1.734 3.299 0.979) 3.853 9.447 ( -1.888 -1.167 -5.932) 6.334 10.045 ( -4.721 -0.104 1.556) 4.972 10.175 ( 3.760 0.377 1.563) 4.089 10.442 ( 2.710 -1.790 0.844) 3.356 10.608 ( 1.018 -1.561 -0.939) 2.087 10.906 ( -4.083 4.271 1.119) 6.014 ======================= Grid point 68 (55/126) ======================= q-point: (-0.52 -0.08 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 0.539 -0.972 -5.231) 5.348 1.380 ( 5.060 5.375 -3.489) 8.165 1.526 ( 2.655 -0.399 0.718) 2.779 2.007 ( -0.126 -0.302 -4.838) 4.849 2.429 ( 0.832 -2.645 -2.387) 3.659 2.937 ( 4.149 2.730 -9.921) 11.094 3.382 ( -2.892 3.005 3.432) 5.401 3.687 ( -0.264 0.017 0.787) 0.831 4.467 ( 0.967 -4.612 4.321) 6.393 6.408 ( -3.587 -1.066 -1.062) 3.890 6.617 ( 2.399 -1.252 -0.799) 2.821 6.777 ( -1.752 2.108 1.264) 3.019 7.480 ( 1.347 -1.331 0.559) 1.975 8.656 ( -3.105 3.164 0.078) 4.434 9.150 ( -1.320 -3.024 1.533) 3.638 9.484 ( 0.072 3.897 -5.730) 6.930 10.037 ( 1.621 2.784 1.091) 3.401 10.247 ( 2.543 0.125 0.673) 2.634 10.452 ( 2.001 -2.322 2.020) 3.671 10.630 ( 1.570 0.697 -1.698) 2.415 10.847 ( -6.034 0.794 1.613) 6.296 ======================= Grid point 71 (56/126) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -3.874 3.420 -1.381) 5.348 1.213 ( -5.948 -1.100 3.082) 6.789 1.528 ( 0.921 -1.666 -0.836) 2.079 2.015 ( -2.570 4.206 -0.157) 4.931 2.387 ( -6.672 -0.144 4.453) 8.023 2.703 ( -2.423 -0.068 8.973) 9.294 3.390 ( 4.550 -0.863 -1.787) 4.964 3.646 ( 1.496 -3.590 1.698) 4.244 4.646 ( -1.025 4.058 -3.976) 5.773 6.408 ( 3.256 1.116 0.826) 3.540 6.609 ( -2.998 -0.922 1.958) 3.697 6.763 ( 1.534 0.223 -0.835) 1.760 7.537 ( -1.188 1.038 -2.306) 2.794 8.619 ( 2.695 -2.012 -1.307) 3.608 9.186 ( 1.024 0.124 1.872) 2.138 9.337 ( -2.145 -1.289 2.505) 3.540 9.998 ( 1.536 -2.440 -0.161) 2.888 10.245 ( 1.014 -1.847 -1.220) 2.434 10.469 ( -1.594 -1.524 1.356) 2.589 10.641 ( -1.215 2.381 -1.465) 3.048 10.847 ( 3.283 -1.881 -0.918) 3.893 ======================= Grid point 72 (57/126) ======================= q-point: ( 0.48 -0.08 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -4.971 3.899 -1.610) 6.519 1.229 ( 2.781 5.748 2.245) 6.769 1.552 ( 2.499 -0.028 -0.481) 2.545 2.042 ( -3.044 2.128 2.360) 4.401 2.272 ( -4.196 3.603 5.702) 7.944 2.737 ( 1.173 3.708 7.192) 8.176 3.429 ( 1.414 -2.080 -2.589) 3.610 3.647 ( 4.429 -2.131 1.003) 5.017 4.634 ( -4.519 0.443 -2.864) 5.369 6.417 ( -0.906 -3.389 0.185) 3.513 6.556 ( -1.173 2.107 1.916) 3.080 6.836 ( 3.194 0.215 -1.520) 3.543 7.498 ( -3.127 0.453 -1.677) 3.577 8.646 ( 3.304 -2.432 -0.080) 4.103 9.114 ( -2.080 -1.231 -0.277) 2.433 9.392 ( 2.598 2.026 3.827) 5.050 10.064 ( 6.349 -0.245 0.363) 6.364 10.215 ( -0.369 -0.729 -4.014) 4.096 10.451 ( 0.249 0.962 1.709) 1.976 10.632 ( -2.395 0.612 0.107) 2.475 10.840 ( 1.470 -3.380 -0.754) 3.762 ======================= Grid point 74 (58/126) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 0.006 -5.072 -9.599) 10.856 1.225 ( -0.936 -9.292 -7.357) 11.889 1.420 ( 1.324 -6.096 -1.461) 6.407 1.900 ( 1.154 -0.207 -5.662) 5.782 2.186 ( -3.553 -6.472 -6.373) 9.754 2.443 ( 1.426 -14.341 -18.336) 23.322 3.556 ( -0.127 6.663 1.659) 6.868 3.756 ( 0.740 -0.846 3.842) 4.003 4.562 ( -0.219 2.585 5.730) 6.289 6.443 ( 0.283 1.253 -0.185) 1.298 6.614 ( -1.608 6.159 -0.301) 6.372 6.886 ( 2.754 -0.618 2.947) 4.081 7.424 ( -1.719 -0.446 -0.999) 2.038 8.788 ( 1.027 3.928 0.638) 4.110 9.108 ( -2.161 1.924 -1.918) 3.472 9.417 ( 1.746 -2.970 -4.695) 5.823 10.039 ( 1.591 -4.740 2.353) 5.526 10.215 ( -0.623 -1.496 1.184) 2.007 10.414 ( -1.185 -1.365 1.402) 2.287 10.581 ( 0.327 -3.601 1.059) 3.767 11.020 ( -0.351 8.276 -0.457) 8.296 ======================= Grid point 75 (59/126) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -0.700 -1.764 -16.123) 16.234 0.970 ( 5.919 -2.660 -10.387) 12.248 1.385 ( 5.602 -6.639 -3.225) 9.266 1.928 ( -0.664 -1.305 -6.395) 6.561 2.075 ( 4.820 -1.137 -9.069) 10.333 2.300 ( 9.327 -10.409 -17.283) 22.227 3.639 ( -3.300 3.885 3.892) 6.413 3.730 ( -0.532 -0.431 2.398) 2.494 4.604 ( -0.988 1.115 6.849) 7.009 6.454 ( -0.444 0.305 0.506) 0.739 6.735 ( -1.762 5.882 0.846) 6.198 6.821 ( -2.504 -2.604 2.002) 4.130 7.443 ( 0.215 1.111 -0.200) 1.149 8.828 ( -3.381 2.518 0.759) 4.283 9.180 ( 0.188 3.795 -3.063) 4.880 9.328 ( -1.488 -2.266 -5.800) 6.402 9.971 ( 6.991 -7.575 3.028) 10.744 10.209 ( -1.779 1.596 0.514) 2.445 10.405 ( 1.511 0.042 1.471) 2.109 10.522 ( 2.736 -3.428 1.013) 4.501 11.121 ( -5.331 5.594 0.080) 7.728 ======================= Grid point 78 (60/126) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 1.329 4.041 1.099) 4.394 1.332 ( 4.087 -3.864 -0.690) 5.667 1.525 ( -2.420 -5.706 0.207) 6.201 2.064 ( 0.154 3.713 -1.835) 4.145 2.363 ( 4.872 1.727 -2.632) 5.801 2.800 ( 2.818 -4.282 -2.631) 5.762 3.390 ( -2.197 -0.566 1.614) 2.784 3.612 ( -0.777 -4.809 -0.113) 4.873 4.635 ( -0.392 6.155 0.831) 6.224 6.365 ( -1.187 2.214 0.706) 2.609 6.622 ( 3.740 0.382 -2.112) 4.312 6.808 ( -2.897 -1.476 1.582) 3.616 7.511 ( 0.747 2.058 0.986) 2.402 8.598 ( -2.128 -1.936 -0.718) 2.965 9.118 ( 1.431 0.698 0.183) 1.602 9.414 ( 0.346 -2.154 -1.216) 2.497 10.037 ( -2.339 -7.145 -1.248) 7.621 10.214 ( 0.621 -1.847 3.588) 4.083 10.481 ( 1.808 -1.644 -0.806) 2.573 10.631 ( -0.325 3.670 -0.891) 3.791 10.791 ( -1.543 -0.430 0.271) 1.625 ======================= Grid point 79 (61/126) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( -1.928 2.600 -1.173) 3.443 1.297 ( -3.501 -2.334 -0.390) 4.226 1.389 ( 4.513 -4.805 0.434) 6.607 2.132 ( -1.037 3.996 -0.328) 4.142 2.450 ( 2.072 -0.291 0.518) 2.156 2.754 ( 1.409 -3.943 0.991) 4.303 3.321 ( -2.096 -0.626 -0.414) 2.227 3.547 ( 2.718 -3.845 0.470) 4.732 4.733 ( -1.373 4.487 -0.040) 4.693 6.421 ( 0.250 2.731 0.635) 2.815 6.686 ( 3.137 -1.536 -1.339) 3.740 6.711 ( -3.311 -0.518 1.346) 3.612 7.540 ( -0.591 0.687 -0.117) 0.914 8.572 ( 0.018 1.259 -0.069) 1.261 9.136 ( 0.586 -1.668 -1.925) 2.613 9.391 ( 0.947 -1.050 2.219) 2.631 9.889 ( 0.414 -3.564 -1.441) 3.866 10.162 ( 0.487 -3.694 0.856) 3.823 10.460 ( 0.652 -1.761 0.486) 1.940 10.705 ( -0.672 3.009 -0.326) 3.101 10.769 ( 0.384 -0.513 -0.460) 0.788 ======================= Grid point 80 (62/126) ======================= q-point: ( 0.69 -0.09 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -3.243 1.206 -2.031) 4.012 1.285 ( 3.032 3.481 0.173) 4.619 1.408 ( 4.914 -4.038 0.407) 6.374 2.162 ( -2.013 1.000 1.113) 2.508 2.462 ( -0.033 0.131 4.308) 4.311 2.721 ( 2.565 -2.379 -1.793) 3.931 3.305 ( 0.424 0.217 -3.791) 3.821 3.553 ( 3.662 -1.913 1.536) 4.408 4.742 ( -3.888 1.652 0.942) 4.328 6.409 ( -3.433 -0.499 -0.344) 3.486 6.652 ( 0.020 0.552 -0.946) 1.095 6.752 ( 2.442 -0.538 1.162) 2.757 7.531 ( -1.238 0.903 -0.399) 1.583 8.599 ( 0.331 -0.202 1.544) 1.592 9.103 ( -0.822 0.579 -2.434) 2.633 9.406 ( 2.610 -1.912 1.638) 3.626 9.912 ( 4.878 -0.944 -0.575) 5.002 10.131 ( 1.747 -0.526 -1.063) 2.111 10.459 ( 1.567 -0.522 0.463) 1.715 10.705 ( -2.730 0.925 -0.163) 2.887 10.780 ( 0.934 -0.223 0.531) 1.097 ======================= Grid point 81 (63/126) ======================= q-point: (-0.31 -0.09 -0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -2.685 -0.306 -0.412) 2.733 1.337 ( 1.926 -5.047 -0.164) 5.404 1.500 ( 5.586 1.429 0.134) 5.768 2.076 ( -3.604 -3.052 2.619) 5.400 2.458 ( -1.009 -0.396 0.499) 1.193 2.758 ( 4.893 -3.006 -6.075) 8.360 3.327 ( 0.469 1.342 -1.862) 2.343 3.622 ( 3.912 0.864 -0.237) 4.013 4.655 ( -5.796 0.172 2.837) 6.455 6.352 ( -2.196 1.722 -0.833) 2.912 6.676 ( 1.335 -2.100 -2.815) 3.757 6.739 ( -0.955 0.044 1.908) 2.134 7.536 ( -1.000 1.099 1.382) 2.029 8.596 ( 1.473 -0.352 1.650) 2.240 9.137 ( -0.980 3.157 -3.039) 4.490 9.400 ( 2.638 -3.440 0.823) 4.413 9.998 ( 5.224 -1.365 -0.733) 5.449 10.206 ( 2.432 2.394 -0.481) 3.447 10.496 ( 2.741 -0.779 -0.486) 2.891 10.647 ( -3.744 0.380 0.846) 3.858 10.801 ( 0.610 1.185 1.247) 1.825 ======================= Grid point 83 (64/126) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 0.000 0.000 -22.750) 22.750 0.482 ( 0.000 0.000 -22.750) 22.750 0.666 ( 0.000 0.000 -31.831) 31.831 1.842 ( 0.000 0.000 -3.260) 3.260 1.868 ( 0.000 0.000 -4.477) 4.477 1.868 ( 0.000 0.000 -4.477) 4.477 3.774 ( -0.000 -0.000 1.888) 1.888 3.774 ( -0.000 -0.000 1.888) 1.888 4.809 ( -0.000 -0.000 5.587) 5.587 6.478 ( -0.000 -0.000 0.068) 0.068 6.837 ( -0.000 -0.000 1.017) 1.017 6.837 ( -0.000 -0.000 1.017) 1.017 7.564 ( -0.000 -0.000 2.522) 2.522 8.909 ( -0.000 -0.000 0.264) 0.264 9.218 ( 0.000 0.000 -3.626) 3.626 9.218 ( 0.000 0.000 -3.626) 3.626 9.702 ( -0.000 -0.000 1.926) 1.926 10.253 ( 0.000 0.000 -2.317) 2.317 10.419 ( -0.000 -0.000 1.025) 1.025 10.419 ( -0.000 -0.000 1.025) 1.025 11.313 ( -0.000 -0.000 1.725) 1.725 ======================= Grid point 85 (65/126) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 5.711 3.662 -3.510) 7.639 1.058 ( 8.058 7.876 3.390) 11.767 1.541 ( 2.763 2.854 0.776) 4.047 1.973 ( 3.992 4.256 2.185) 6.231 2.118 ( 2.038 7.582 -3.252) 8.498 2.381 ( 9.484 7.500 -14.100) 18.574 3.541 ( -3.904 -3.540 2.473) 5.822 3.647 ( -2.102 -5.043 -2.422) 5.977 4.693 ( 0.612 1.879 2.838) 3.458 6.438 ( 0.458 -0.542 -0.535) 0.888 6.552 ( -5.324 -0.974 -1.658) 5.660 6.832 ( 2.688 -4.149 1.181) 5.083 7.530 ( 0.851 4.504 1.902) 4.962 8.715 ( -3.117 -4.031 0.783) 5.155 9.152 ( -1.849 2.538 0.195) 3.146 9.251 ( 3.050 -1.353 -3.795) 5.054 10.045 ( 0.756 -2.849 -0.646) 3.017 10.308 ( -0.483 -0.254 3.628) 3.668 10.412 ( -0.438 -0.157 -1.788) 1.848 10.638 ( -0.300 2.835 1.968) 3.464 10.913 ( -2.891 -2.769 -0.942) 4.112 ======================= Grid point 86 (66/126) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 3.098 -0.506 -2.958) 4.313 1.265 ( 1.446 3.808 1.305) 4.277 1.490 ( -4.102 -4.880 0.655) 6.408 2.136 ( 0.884 4.473 2.473) 5.187 2.337 ( 3.454 7.461 0.346) 8.229 2.586 ( 2.833 0.694 -6.715) 7.321 3.408 ( 0.416 -7.014 0.365) 7.036 3.529 ( -2.909 0.210 -1.577) 3.316 4.758 ( 1.057 2.630 1.973) 3.453 6.432 ( 0.894 -0.134 0.894) 1.271 6.522 ( -0.024 1.402 -3.589) 3.853 6.815 ( 0.974 -1.495 1.605) 2.400 7.585 ( -0.635 0.529 1.684) 1.876 8.605 ( -1.596 -0.887 0.578) 1.915 9.137 ( -1.642 -0.209 -0.651) 1.778 9.305 ( 2.145 0.624 -1.957) 2.970 9.940 ( -2.748 -4.526 -0.632) 5.333 10.228 ( -1.847 -3.629 1.025) 4.199 10.423 ( -0.060 0.923 -0.639) 1.125 10.702 ( 0.691 2.541 0.542) 2.689 10.817 ( -2.079 -1.746 0.530) 2.766 ======================= Grid point 87 (67/126) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 2.613 0.927 -3.392) 4.381 1.274 ( -3.775 -4.520 -0.584) 5.918 1.306 ( -1.605 0.277 -0.280) 1.653 2.177 ( -0.760 0.673 -0.764) 1.271 2.504 ( 0.241 4.698 2.944) 5.549 2.594 ( 0.997 -2.080 -3.628) 4.299 3.299 ( 0.603 -3.713 -2.314) 4.416 3.518 ( -0.754 1.038 2.586) 2.887 4.821 ( 0.579 1.319 1.256) 1.911 6.482 ( 1.009 1.285 -0.961) 1.896 6.560 ( 2.169 0.556 -0.784) 2.372 6.778 ( -1.951 -1.197 1.738) 2.874 7.556 ( -0.515 -0.900 0.016) 1.037 8.616 ( 0.280 1.659 0.791) 1.859 9.098 ( -0.819 -0.673 -1.500) 1.837 9.327 ( 0.308 -0.797 -0.812) 1.179 9.839 ( -1.241 -0.387 -0.539) 1.407 10.118 ( -1.361 -2.910 0.533) 3.257 10.433 ( 0.071 0.072 0.014) 0.102 10.746 ( 0.360 0.084 -0.227) 0.434 10.771 ( -0.699 0.456 0.507) 0.977 ======================= Grid point 92 (68/126) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( -1.936 16.781 0.000) 16.892 0.871 ( -3.533 15.439 0.000) 15.838 1.267 ( 3.013 22.486 0.000) 22.687 1.820 ( 2.082 1.263 -0.000) 2.435 1.956 ( 0.006 9.451 0.000) 9.451 2.128 ( -0.212 8.175 0.000) 8.177 3.577 ( 0.382 -8.533 -0.000) 8.542 3.824 ( -1.437 0.637 0.000) 1.572 4.641 ( 0.746 -0.290 -0.000) 0.801 6.421 ( -0.200 -2.781 -0.000) 2.788 6.605 ( 2.597 -5.682 -0.000) 6.247 6.976 ( -7.754 -2.511 0.000) 8.151 7.365 ( 5.372 5.445 0.000) 7.649 8.818 ( -0.307 -3.792 -0.000) 3.804 9.047 ( 0.370 -1.114 -0.000) 1.174 9.338 ( -1.034 4.870 0.000) 4.979 10.079 ( -1.996 2.577 0.000) 3.260 10.321 ( 0.936 0.151 -0.000) 0.948 10.399 ( -1.682 1.664 0.000) 2.366 10.710 ( 4.261 -3.474 -0.000) 5.498 10.902 ( -1.086 -1.440 -0.000) 1.804 ======================= Grid point 93 (69/126) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -1.485 5.947 0.000) 6.130 1.164 ( 3.354 10.931 0.000) 11.434 1.590 ( 0.569 2.112 0.000) 2.187 2.001 ( 8.481 5.668 -0.000) 10.200 2.228 ( 3.528 9.021 0.000) 9.687 2.346 ( -0.975 16.370 0.000) 16.399 3.403 ( -0.140 -8.711 -0.000) 8.712 3.731 ( -6.938 -0.189 0.000) 6.941 4.676 ( 4.081 -1.443 -0.000) 4.329 6.364 ( 0.960 -3.324 -0.000) 3.460 6.576 ( 0.252 0.151 -0.000) 0.294 6.810 ( -3.836 -1.102 0.000) 3.991 7.544 ( 4.291 1.309 -0.000) 4.486 8.713 ( -2.407 -2.886 -0.000) 3.758 9.049 ( 2.175 -2.046 -0.000) 2.986 9.389 ( -3.675 5.979 0.000) 7.018 10.055 ( -4.459 1.218 0.000) 4.622 10.288 ( -0.120 -2.876 -0.000) 2.879 10.470 ( -0.571 4.181 0.000) 4.220 10.674 ( 1.198 -3.751 -0.000) 3.938 10.866 ( 0.147 -1.727 -0.000) 1.733 ======================= Grid point 94 (70/126) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( -1.011 2.661 0.000) 2.847 1.363 ( -0.395 5.777 0.000) 5.791 1.497 ( -5.038 -4.338 0.000) 6.648 2.196 ( 2.418 0.353 -0.000) 2.444 2.455 ( 3.655 8.015 0.000) 8.809 2.613 ( -2.584 9.730 0.000) 10.067 3.236 ( -0.918 -6.140 -0.000) 6.208 3.609 ( -3.805 0.342 0.000) 3.820 4.741 ( 4.560 -1.123 -0.000) 4.697 6.343 ( 2.844 -1.726 -0.000) 3.327 6.594 ( -3.011 2.823 0.000) 4.127 6.786 ( 2.020 0.145 -0.000) 2.025 7.578 ( 0.589 -2.452 -0.000) 2.522 8.652 ( -1.458 1.351 0.000) 1.988 9.033 ( 1.851 -3.658 -0.000) 4.100 9.436 ( -4.155 5.913 0.000) 7.226 9.950 ( -4.784 -0.940 0.000) 4.875 10.213 ( -2.409 -2.233 0.000) 3.284 10.485 ( -2.894 1.523 0.000) 3.270 10.668 ( 3.435 -1.788 -0.000) 3.873 10.832 ( -0.755 -0.884 -0.000) 1.163 ======================= Grid point 95 (71/126) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 0.345 3.163 0.000) 3.181 1.280 ( -4.426 -3.551 0.000) 5.674 1.418 ( -4.556 4.131 0.000) 6.150 2.177 ( -1.122 -1.680 -0.000) 2.020 2.604 ( -1.260 2.120 0.000) 2.467 2.650 ( -4.861 3.749 0.000) 6.139 3.191 ( 3.037 1.397 -0.000) 3.343 3.576 ( -1.067 -0.176 0.000) 1.081 4.789 ( 3.140 -2.483 -0.000) 4.003 6.410 ( 3.410 0.453 -0.000) 3.440 6.591 ( -0.177 1.977 0.000) 1.985 6.803 ( -1.364 -1.084 0.000) 1.743 7.531 ( 0.506 -1.468 -0.000) 1.552 8.665 ( -1.562 0.475 0.000) 1.632 9.000 ( 1.677 -1.706 -0.000) 2.393 9.449 ( -4.402 4.696 0.000) 6.436 9.873 ( -2.871 0.169 0.000) 2.876 10.127 ( -1.737 0.049 0.000) 1.737 10.463 ( -1.514 1.120 0.000) 1.883 10.703 ( 2.394 -0.942 -0.000) 2.573 10.798 ( -1.315 -0.719 0.000) 1.498 ======================= Grid point 96 (72/126) ======================= q-point: ( 0.11 -0.11 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -0.714 0.670 0.000) 0.979 1.303 ( 3.518 5.703 0.000) 6.701 1.394 ( -5.346 4.029 0.000) 6.694 2.114 ( -0.827 -2.640 -0.000) 2.766 2.534 ( -2.702 -3.004 -0.000) 4.040 2.638 ( -4.758 5.078 0.000) 6.959 3.362 ( 4.308 5.260 0.000) 6.799 3.533 ( -2.171 -0.178 0.000) 2.179 4.756 ( 1.633 -5.267 -0.000) 5.514 6.427 ( -0.586 -1.140 -0.000) 1.281 6.652 ( -3.246 1.032 0.000) 3.406 6.746 ( 3.442 -0.494 -0.000) 3.477 7.550 ( 1.489 0.272 -0.000) 1.513 8.591 ( -1.452 -2.414 -0.000) 2.817 9.044 ( 1.470 1.391 -0.000) 2.024 9.461 ( -4.424 4.141 0.000) 6.060 9.840 ( 0.405 1.818 0.000) 1.862 10.184 ( 1.016 4.620 0.000) 4.731 10.468 ( -1.026 1.692 0.000) 1.978 10.711 ( -0.379 -2.674 -0.000) 2.700 10.755 ( 0.687 -0.442 -0.000) 0.817 ======================= Grid point 97 (73/126) ======================= q-point: ( 0.11 -0.11 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( -0.398 -0.058 0.000) 0.403 1.337 ( -6.709 3.011 0.000) 7.353 1.517 ( 3.383 4.517 0.000) 5.644 2.035 ( -1.181 -3.151 -0.000) 3.365 2.385 ( -4.248 -5.632 -0.000) 7.055 2.615 ( -8.974 4.056 0.000) 9.848 3.412 ( 1.465 -3.808 -0.000) 4.080 3.623 ( 0.048 9.594 0.000) 9.595 4.673 ( 2.255 -5.834 -0.000) 6.255 6.377 ( -0.079 -2.087 -0.000) 2.088 6.566 ( -4.135 0.322 0.000) 4.148 6.846 ( 3.533 1.270 -0.000) 3.754 7.554 ( 0.263 -2.452 -0.000) 2.466 8.590 ( 2.171 1.952 -0.000) 2.920 9.074 ( 0.914 -1.026 -0.000) 1.374 9.426 ( -5.343 3.324 0.000) 6.293 9.991 ( 3.464 6.702 0.000) 7.544 10.298 ( 1.239 4.225 0.000) 4.403 10.471 ( -3.723 2.388 0.000) 4.423 10.598 ( 0.536 -6.458 -0.000) 6.480 10.806 ( 2.739 0.803 -0.000) 2.854 ======================= Grid point 98 (74/126) ======================= q-point: ( 0.11 -0.11 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -3.884 -3.267 0.000) 5.075 1.197 ( -11.618 0.412 0.000) 11.625 1.557 ( -4.212 -1.401 0.000) 4.439 1.913 ( -3.768 -4.616 -0.000) 5.958 2.157 ( -7.914 -2.260 0.000) 8.230 2.388 ( -15.543 -0.592 0.000) 15.555 3.428 ( 5.936 -1.214 -0.000) 6.059 3.790 ( -0.310 5.955 0.000) 5.963 4.633 ( 2.745 -3.232 -0.000) 4.240 6.371 ( 2.856 -1.216 -0.000) 3.104 6.521 ( -0.888 1.105 0.000) 1.417 6.946 ( 3.094 1.831 -0.000) 3.595 7.460 ( -2.649 -3.747 -0.000) 4.589 8.714 ( 3.977 2.640 -0.000) 4.774 9.052 ( 0.762 -2.092 -0.000) 2.227 9.398 ( -4.746 3.506 0.000) 5.901 10.132 ( -1.681 3.621 0.000) 3.992 10.352 ( -1.522 -2.281 -0.000) 2.742 10.443 ( 0.177 1.692 0.000) 1.701 10.551 ( 2.560 0.573 -0.000) 2.623 10.874 ( 2.742 -0.016 -0.000) 2.742 ======================= Grid point 101 (75/126) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -0.042 2.365 -2.911) 3.750 1.411 ( -1.522 6.412 2.402) 7.014 1.610 ( -0.025 0.104 0.942) 0.948 2.000 ( 2.026 6.017 -1.964) 6.646 2.328 ( 2.788 3.637 2.475) 5.208 2.779 ( -0.745 13.891 6.128) 15.201 3.309 ( -1.780 -3.435 1.899) 4.310 3.798 ( -1.801 -1.720 -2.246) 3.354 4.515 ( 1.795 -3.728 -2.312) 4.740 6.315 ( -0.758 -0.997 -0.055) 1.254 6.609 ( 1.592 4.485 1.072) 4.879 6.814 ( -2.619 -5.034 -1.023) 5.766 7.495 ( 1.475 0.993 -0.721) 1.919 8.676 ( 0.525 -1.474 -0.876) 1.793 9.043 ( -0.762 -0.626 2.640) 2.818 9.507 ( 0.379 3.674 -1.324) 3.923 10.193 ( -2.096 0.269 -1.842) 2.803 10.267 ( -2.731 0.443 1.407) 3.104 10.476 ( 3.923 -1.525 -0.778) 4.280 10.588 ( 0.058 0.742 1.236) 1.443 10.809 ( 0.542 -2.518 -0.801) 2.697 ======================= Grid point 102 (76/126) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 0.072 1.661 -2.538) 3.034 1.447 ( -2.890 -1.093 -0.520) 3.133 1.565 ( -2.363 0.614 1.432) 2.831 2.145 ( 1.651 2.482 -3.688) 4.742 2.446 ( 4.492 2.151 -1.995) 5.365 2.924 ( -6.543 6.257 1.227) 9.136 3.263 ( -1.190 1.698 4.702) 5.139 3.672 ( -3.907 -2.599 -0.229) 4.698 4.540 ( 6.843 -3.559 -1.770) 7.914 6.316 ( 0.225 2.071 0.297) 2.104 6.667 ( -1.868 -3.412 -0.120) 3.892 6.760 ( 2.344 3.800 0.134) 4.467 7.501 ( 0.650 -2.260 -0.722) 2.460 8.689 ( -0.538 2.313 -1.747) 2.948 9.011 ( -0.372 -0.726 2.900) 3.013 9.568 ( -1.874 3.215 -2.483) 4.474 10.077 ( -5.035 -1.145 2.117) 5.581 10.226 ( -2.571 -1.118 -0.453) 2.840 10.492 ( 3.001 -3.611 -0.098) 4.696 10.616 ( -0.877 2.701 0.274) 2.853 10.801 ( 1.068 -0.189 -0.642) 1.260 ======================= Grid point 103 (77/126) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -0.047 2.758 -3.950) 4.817 1.286 ( -3.639 -3.750 -0.488) 5.248 1.556 ( -1.833 1.185 -0.508) 2.241 2.154 ( -1.266 -0.830 -2.799) 3.182 2.572 ( 1.902 0.776 -6.170) 6.503 2.875 ( -5.440 4.850 -0.682) 7.320 3.253 ( -2.414 1.549 4.165) 5.058 3.612 ( -0.242 0.334 2.801) 2.831 4.592 ( 6.217 -5.423 -0.638) 8.275 6.412 ( 1.608 4.633 0.228) 4.909 6.582 ( 0.579 -3.059 0.375) 3.136 6.816 ( -1.469 -0.102 -0.301) 1.503 7.477 ( 1.476 -1.193 -0.236) 1.912 8.685 ( -3.509 0.426 -2.085) 4.103 9.045 ( 1.110 3.473 2.893) 4.655 9.550 ( -2.711 0.688 -3.192) 4.244 9.988 ( -4.912 0.500 2.781) 5.667 10.159 ( -0.300 0.359 -0.475) 0.667 10.478 ( 1.611 -2.268 0.306) 2.799 10.643 ( 0.990 -0.082 -0.423) 1.079 10.823 ( -1.514 1.962 0.074) 2.480 ======================= Grid point 104 (78/126) ======================= q-point: (-0.68 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -1.854 0.376 -3.832) 4.273 1.322 ( 4.296 5.102 -1.859) 6.924 1.531 ( -1.899 0.416 -0.404) 1.985 2.101 ( -2.038 -0.434 -3.302) 3.904 2.517 ( -3.326 -2.588 -1.685) 4.539 2.931 ( -3.943 7.627 0.573) 8.605 3.283 ( 2.780 0.406 -0.197) 2.816 3.640 ( -0.430 3.209 1.991) 3.801 4.555 ( 3.863 -7.934 0.433) 8.835 6.452 ( -2.923 -0.113 -1.092) 3.122 6.623 ( 5.135 0.372 0.494) 5.172 6.744 ( -2.777 -0.701 0.541) 2.915 7.500 ( 1.902 -0.863 -0.324) 2.114 8.613 ( -3.548 1.260 -0.987) 3.892 9.114 ( -0.663 1.134 3.477) 3.716 9.543 ( -1.615 2.603 -5.586) 6.371 9.926 ( -1.353 2.817 2.981) 4.319 10.228 ( 2.222 2.439 -0.438) 3.329 10.468 ( 1.972 -2.289 1.092) 3.212 10.664 ( 1.366 -0.115 -1.866) 2.315 10.792 ( -4.388 0.887 1.439) 4.702 ======================= Grid point 105 (79/126) ======================= q-point: ( 0.32 -0.12 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( -1.460 -0.674 -3.196) 3.578 1.476 ( -1.217 2.074 -1.327) 2.747 1.550 ( 2.635 2.902 1.651) 4.254 2.063 ( -3.121 1.354 -3.313) 4.748 2.391 ( -3.494 -2.101 1.390) 4.308 2.955 ( -7.903 5.209 2.527) 9.797 3.315 ( 1.726 -2.283 1.928) 3.451 3.732 ( 1.521 3.985 -2.846) 5.128 4.477 ( 3.597 -5.610 0.104) 6.665 6.363 ( -2.650 -1.771 -0.977) 3.334 6.672 ( -3.364 1.180 0.894) 3.675 6.739 ( 4.813 -1.098 -0.324) 4.947 7.502 ( 0.472 -1.115 -0.637) 1.368 8.622 ( -0.589 3.171 -0.365) 3.246 9.078 ( -0.737 -2.022 2.725) 3.472 9.544 ( -3.448 2.604 -3.530) 5.579 10.071 ( 3.978 6.147 1.409) 7.456 10.302 ( 2.002 0.368 -1.508) 2.533 10.453 ( 1.683 -3.482 1.414) 4.118 10.641 ( -5.438 1.186 -0.572) 5.595 10.755 ( 1.717 0.038 0.569) 1.809 ======================= Grid point 110 (80/126) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -0.293 0.055 -6.471) 6.478 1.431 ( -1.395 -3.944 -1.750) 4.534 1.536 ( 1.861 -5.298 0.498) 5.637 2.031 ( 2.377 0.615 -7.022) 7.439 2.372 ( -2.485 -1.609 -3.256) 4.401 2.963 ( -0.298 -5.306 -9.901) 11.238 3.428 ( 0.868 3.467 1.907) 4.051 3.674 ( -0.800 -0.463 3.167) 3.299 4.422 ( 0.556 -0.319 4.311) 4.358 6.394 ( -0.289 4.057 -0.245) 4.075 6.588 ( -1.337 -2.340 -1.345) 3.012 6.822 ( 1.877 2.368 2.023) 3.636 7.455 ( -0.940 -1.514 -0.225) 1.796 8.711 ( 1.805 3.348 -0.542) 3.842 9.088 ( -2.517 0.951 1.216) 2.953 9.543 ( 1.296 0.347 -4.913) 5.092 10.079 ( 1.500 -3.242 0.918) 3.688 10.245 ( -0.677 -2.898 1.010) 3.143 10.410 ( -1.058 -1.790 1.837) 2.774 10.642 ( 0.151 -1.890 -1.018) 2.152 10.854 ( -0.022 6.738 1.003) 6.812 ======================= Grid point 111 (81/126) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 1.313 1.968 -9.356) 9.651 1.235 ( -4.725 -6.183 -3.884) 8.697 1.493 ( 2.940 -4.294 0.114) 5.205 2.080 ( -0.951 0.386 -7.615) 7.684 2.317 ( 3.011 -1.776 -10.566) 11.129 2.819 ( 1.392 -7.221 -12.764) 14.731 3.469 ( -3.683 3.748 4.253) 6.760 3.678 ( 0.992 0.159 3.994) 4.119 4.454 ( 2.950 -1.517 6.780) 7.548 6.447 ( 0.991 -0.374 0.498) 1.170 6.596 ( -1.026 5.460 0.279) 5.563 6.835 ( -1.436 -1.843 1.544) 2.801 7.433 ( 0.892 -0.265 -0.087) 0.934 8.768 ( -3.071 2.645 -0.390) 4.071 9.126 ( 1.179 4.643 -0.692) 4.839 9.499 ( -2.763 -2.605 -5.092) 6.352 10.070 ( 4.526 -4.240 0.961) 6.276 10.157 ( -3.995 0.353 1.291) 4.213 10.384 ( 2.420 -1.776 1.758) 3.478 10.593 ( 0.612 -3.011 -0.710) 3.153 10.976 ( -2.673 6.720 1.166) 7.325 ======================= Grid point 112 (82/126) ======================= q-point: (-0.47 -0.13 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -1.379 -1.164 -9.498) 9.668 1.257 ( 6.623 5.261 -4.446) 9.555 1.471 ( 2.980 -3.546 0.264) 4.639 2.030 ( -2.316 0.238 -7.899) 8.235 2.381 ( 3.863 -2.112 -7.712) 8.880 2.811 ( 7.551 -1.748 -14.401) 16.354 3.463 ( -4.536 3.880 5.111) 7.858 3.685 ( 0.482 -1.035 2.101) 2.392 4.447 ( 1.047 -2.954 7.634) 8.252 6.443 ( 0.161 -0.901 0.139) 0.926 6.638 ( -3.988 0.525 0.275) 4.032 6.790 ( 0.249 1.801 1.116) 2.133 7.451 ( 1.328 -0.928 0.579) 1.720 8.736 ( -4.496 2.974 -0.161) 5.393 9.184 ( -2.151 -1.464 0.497) 2.649 9.466 ( 1.462 3.150 -7.076) 7.882 10.030 ( 0.484 -1.697 0.638) 1.877 10.176 ( 3.082 0.379 1.976) 3.681 10.412 ( 2.045 -1.431 2.016) 3.209 10.581 ( 2.884 -0.802 -1.102) 3.189 10.980 ( -6.564 2.715 1.464) 7.253 ======================= Grid point 116 (83/126) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -1.688 2.674 0.704) 3.240 1.236 ( -3.490 2.162 -0.788) 4.181 1.479 ( 4.434 -3.215 -0.263) 5.483 2.100 ( -2.764 3.687 -0.546) 4.640 2.380 ( -5.554 0.033 4.004) 6.847 2.703 ( 1.801 0.313 4.985) 5.310 3.380 ( 3.131 -0.245 -2.679) 4.128 3.573 ( 2.690 -3.557 2.494) 5.109 4.713 ( -3.027 2.387 -2.261) 4.470 6.423 ( 0.350 0.223 -0.116) 0.431 6.594 ( -2.396 0.222 3.327) 4.106 6.778 ( 2.218 0.499 -1.812) 2.907 7.546 ( -1.317 0.083 -1.982) 2.381 8.593 ( 1.581 -0.728 -0.528) 1.819 9.149 ( -1.005 -2.380 0.232) 2.594 9.354 ( 0.953 1.726 3.019) 3.606 9.950 ( 4.338 -2.319 0.071) 4.919 10.198 ( 1.907 -2.357 -1.743) 3.497 10.445 ( 0.003 -0.516 1.536) 1.620 10.687 ( -2.433 1.777 -0.867) 3.135 10.805 ( 1.774 -2.000 -0.650) 2.751 ======================= Grid point 119 (84/126) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 0.948 1.561 -16.964) 17.062 1.006 ( -1.629 -11.398 -11.102) 15.995 1.282 ( 0.756 -7.767 -8.454) 11.505 1.920 ( 0.764 2.362 -8.340) 8.702 2.062 ( -1.734 -5.075 -8.824) 10.325 2.178 ( 0.784 -11.139 -17.038) 20.371 3.673 ( -0.305 4.411 3.219) 5.469 3.733 ( 0.412 -1.158 3.730) 3.927 4.617 ( -0.034 2.726 7.906) 8.363 6.459 ( 0.034 0.657 0.849) 1.074 6.749 ( -1.093 5.738 0.848) 5.902 6.847 ( 1.439 -2.774 2.764) 4.172 7.452 ( -0.439 3.202 0.022) 3.232 8.862 ( 0.309 3.177 0.573) 3.243 9.188 ( -1.483 6.453 -4.425) 7.964 9.352 ( 1.474 -3.031 -5.642) 6.572 9.864 ( -0.013 -12.494 3.853) 13.074 10.238 ( 0.322 3.591 -1.107) 3.771 10.395 ( -0.896 -0.568 1.681) 1.988 10.485 ( 0.457 -5.661 1.124) 5.790 11.183 ( -0.083 7.146 0.956) 7.211 ======================= Grid point 123 (85/126) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 1.266 2.009 -0.866) 2.528 1.283 ( 3.072 -0.703 0.363) 3.172 1.401 ( -4.204 -5.943 -0.247) 7.284 2.142 ( 0.422 3.650 -0.701) 3.741 2.403 ( 2.159 2.073 -1.430) 3.317 2.721 ( 1.494 -3.258 -2.081) 4.145 3.367 ( -1.560 -1.593 2.494) 3.345 3.521 ( -0.794 -3.818 -1.444) 4.158 4.741 ( 0.491 4.150 0.790) 4.253 6.421 ( -0.215 3.217 0.682) 3.296 6.624 ( 2.583 -0.461 -2.938) 3.939 6.767 ( -1.756 -2.169 2.012) 3.441 7.546 ( -0.085 1.106 1.046) 1.524 8.581 ( -0.605 0.368 -0.327) 0.780 9.124 ( 0.004 0.077 -0.344) 0.353 9.379 ( 0.638 -1.698 -1.015) 2.079 9.907 ( -1.769 -5.004 -0.974) 5.396 10.164 ( -0.864 -3.053 2.007) 3.754 10.447 ( 0.555 -1.249 -0.570) 1.481 10.707 ( 0.310 3.291 -0.019) 3.305 10.775 ( -0.868 -0.985 0.099) 1.317 ======================= Grid point 124 (86/126) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 0.037 1.502 -0.762) 1.685 1.256 ( -1.806 -1.462 -2.221) 3.215 1.322 ( 3.367 -1.601 0.363) 3.746 2.194 ( -0.974 1.659 -1.006) 2.171 2.448 ( 0.848 0.229 2.776) 2.912 2.692 ( 0.837 -2.159 -2.003) 3.061 3.317 ( -1.333 0.249 -1.739) 2.205 3.483 ( 2.745 -2.120 2.121) 4.066 4.794 ( -1.288 1.570 0.631) 2.126 6.480 ( -3.135 2.764 -0.421) 4.200 6.623 ( 2.963 -3.499 -0.527) 4.615 6.721 ( -0.008 0.728 1.175) 1.382 7.549 ( -0.547 0.307 -0.285) 0.689 8.603 ( -0.398 1.094 0.662) 1.339 9.117 ( -0.514 0.087 -1.679) 1.758 9.357 ( 1.860 -1.966 0.514) 2.755 9.850 ( 1.369 -0.676 -0.373) 1.572 10.101 ( 0.884 -1.787 0.067) 1.995 10.437 ( 0.573 -0.585 0.221) 0.848 10.744 ( -1.022 0.796 -0.505) 1.390 10.764 ( 0.441 0.120 0.479) 0.662 ======================= Grid point 125 (87/126) ======================= q-point: (-0.26 -0.14 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( -2.032 -1.253 -2.321) 3.330 1.315 ( 0.942 -3.503 1.209) 3.823 1.385 ( 5.193 4.345 0.039) 6.771 2.149 ( -3.313 -1.910 1.633) 4.158 2.458 ( 0.876 -1.554 1.323) 2.221 2.686 ( 1.863 -0.596 -5.050) 5.416 3.325 ( -0.311 1.897 -1.011) 2.172 3.539 ( 4.109 0.588 0.120) 4.152 4.751 ( -3.538 -0.758 1.740) 4.015 6.411 ( -3.615 0.578 -0.240) 3.669 6.641 ( 2.031 -1.795 -3.709) 4.594 6.749 ( 0.162 0.619 2.880) 2.950 7.550 ( -0.423 0.708 0.781) 1.135 8.586 ( -0.444 -0.622 1.264) 1.477 9.139 ( 0.668 1.959 -1.523) 2.569 9.362 ( 1.201 -1.754 -0.728) 2.247 9.902 ( 3.924 0.459 -0.239) 3.958 10.152 ( 2.776 2.214 -0.089) 3.552 10.450 ( 1.536 -0.370 -0.473) 1.649 10.714 ( -2.719 -0.194 0.496) 2.771 10.781 ( 1.240 0.445 0.772) 1.527 ======================= Grid point 138 (88/126) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -1.142 5.933 0.000) 6.042 1.167 ( -2.799 13.164 0.000) 13.458 1.559 ( 1.737 6.608 0.000) 6.833 1.884 ( 2.356 5.811 0.000) 6.271 2.165 ( 2.222 8.826 0.000) 9.101 2.372 ( -1.102 16.261 0.000) 16.299 3.410 ( -0.573 -7.469 -0.000) 7.491 3.832 ( -2.032 -0.014 0.000) 2.032 4.611 ( 1.462 -2.638 -0.000) 3.016 6.356 ( -0.191 -3.102 -0.000) 3.108 6.549 ( 1.655 0.136 -0.000) 1.661 6.913 ( -4.780 -3.778 0.000) 6.093 7.456 ( 3.236 3.513 0.000) 4.776 8.741 ( -0.100 -3.575 -0.000) 3.577 9.028 ( -0.157 -0.795 -0.000) 0.810 9.433 ( -0.291 4.531 0.000) 4.541 10.150 ( -3.243 4.272 0.000) 5.364 10.288 ( -1.241 -2.395 -0.000) 2.697 10.460 ( 1.032 3.129 0.000) 3.295 10.627 ( 3.948 -4.440 -0.000) 5.941 10.866 ( -0.424 -2.137 -0.000) 2.178 ======================= Grid point 139 (89/126) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -0.955 2.280 0.000) 2.472 1.367 ( -0.366 8.444 0.000) 8.451 1.575 ( -2.559 -2.438 0.000) 3.535 2.113 ( 5.053 4.784 -0.000) 6.959 2.369 ( 4.313 5.533 0.000) 7.015 2.675 ( -2.966 14.680 0.000) 14.976 3.260 ( -1.291 -5.050 -0.000) 5.212 3.716 ( -6.285 -1.354 0.000) 6.429 4.632 ( 5.755 -2.861 -0.000) 6.427 6.310 ( 0.502 -1.552 -0.000) 1.631 6.626 ( 0.383 4.028 0.000) 4.046 6.772 ( -1.415 -2.444 -0.000) 2.824 7.547 ( 2.274 -0.981 -0.000) 2.476 8.682 ( -1.170 -0.003 0.000) 1.170 9.007 ( 0.557 -2.017 -0.000) 2.092 9.503 ( -2.276 5.210 0.000) 5.685 10.072 ( -7.352 0.105 0.000) 7.353 10.248 ( -0.642 -1.079 -0.000) 1.256 10.544 ( -2.206 2.752 0.000) 3.527 10.586 ( 4.302 -4.078 -0.000) 5.927 10.833 ( 0.611 -1.593 -0.000) 1.707 ======================= Grid point 140 (90/126) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -0.707 3.220 0.000) 3.296 1.376 ( -4.618 -4.536 0.000) 6.473 1.498 ( -3.290 4.366 0.000) 5.467 2.191 ( -0.185 -0.582 -0.000) 0.610 2.581 ( 3.863 4.522 0.000) 5.948 2.771 ( -6.802 5.967 0.000) 9.048 3.172 ( -1.379 -0.108 0.000) 1.383 3.603 ( -1.939 -0.998 0.000) 2.181 4.698 ( 5.904 -3.288 -0.000) 6.758 6.341 ( 2.741 1.706 -0.000) 3.229 6.619 ( -2.177 -0.671 0.000) 2.278 6.804 ( 1.277 1.422 0.000) 1.911 7.521 ( 0.497 -2.708 -0.000) 2.753 8.695 ( -1.304 2.062 0.000) 2.440 8.977 ( 0.580 -1.132 -0.000) 1.272 9.535 ( -3.816 3.703 0.000) 5.317 9.946 ( -4.450 0.388 0.000) 4.467 10.177 ( -2.967 -1.371 0.000) 3.269 10.500 ( -1.718 -0.063 0.000) 1.719 10.644 ( 3.137 -0.434 -0.000) 3.167 10.817 ( -0.345 -0.521 -0.000) 0.625 ======================= Grid point 141 (91/126) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( -1.892 1.860 0.000) 2.653 1.255 ( 0.747 2.061 0.000) 2.193 1.497 ( -4.452 3.302 0.000) 5.543 2.144 ( -1.925 -1.292 0.000) 2.318 2.599 ( -3.357 -2.093 0.000) 3.956 2.747 ( -6.070 6.177 0.000) 8.660 3.264 ( 4.805 4.310 -0.000) 6.455 3.567 ( -1.009 -0.061 0.000) 1.010 4.705 ( 3.676 -5.931 -0.000) 6.978 6.436 ( 0.122 1.874 0.000) 1.878 6.613 ( 3.784 0.316 -0.000) 3.797 6.772 ( -3.302 -1.872 0.000) 3.795 7.515 ( 1.844 -0.317 -0.000) 1.871 8.641 ( -3.293 -1.919 0.000) 3.811 9.022 ( 0.785 3.011 0.000) 3.112 9.534 ( -2.810 3.756 0.000) 4.691 9.869 ( -3.304 -0.173 0.000) 3.309 10.166 ( 0.622 3.346 0.000) 3.403 10.482 ( -0.382 0.251 0.000) 0.457 10.687 ( 2.183 -0.484 -0.000) 2.236 10.780 ( -2.322 -0.807 0.000) 2.458 ======================= Grid point 143 (92/126) ======================= q-point: ( 0.17 -0.17 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -0.965 0.352 0.000) 1.027 1.425 ( 2.469 5.795 0.000) 6.299 1.469 ( -3.002 2.930 0.000) 4.195 2.075 ( -2.756 -0.529 0.000) 2.806 2.457 ( -3.364 -4.384 -0.000) 5.526 2.772 ( -6.842 7.560 0.000) 10.196 3.376 ( 2.601 -3.101 -0.000) 4.048 3.620 ( 0.167 7.643 0.000) 7.645 4.623 ( 2.820 -7.576 -0.000) 8.084 6.405 ( -2.402 -1.176 0.000) 2.674 6.655 ( -4.408 -0.195 0.000) 4.412 6.747 ( 5.956 0.208 -0.000) 5.960 7.540 ( 1.200 -1.253 -0.000) 1.735 8.575 ( -0.925 1.154 0.000) 1.479 9.065 ( -0.064 0.175 0.000) 0.187 9.531 ( -4.921 2.987 0.000) 5.756 9.918 ( 3.226 5.736 0.000) 6.581 10.272 ( 1.476 3.772 0.000) 4.051 10.493 ( 1.349 -0.191 -0.000) 1.363 10.650 ( -5.128 -2.266 0.000) 5.606 10.751 ( 2.557 -0.174 -0.000) 2.563 ======================= Grid point 144 (93/126) ======================= q-point: ( 0.17 -0.17 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( -1.223 -1.489 -0.000) 1.927 1.387 ( -7.235 1.206 0.000) 7.335 1.579 ( 1.100 1.941 0.000) 2.231 2.005 ( -4.933 -0.048 0.000) 4.934 2.291 ( -5.174 -2.659 0.000) 5.817 2.687 ( -13.326 2.711 0.000) 13.599 3.341 ( 2.780 -3.015 -0.000) 4.101 3.786 ( 0.698 5.688 0.000) 5.731 4.563 ( 3.980 -4.216 -0.000) 5.798 6.342 ( -0.150 -1.519 -0.000) 1.526 6.574 ( -3.922 0.659 0.000) 3.977 6.859 ( 5.309 -0.396 -0.000) 5.324 7.504 ( -1.384 -1.704 -0.000) 2.195 8.645 ( 2.463 2.915 0.000) 3.817 9.043 ( 0.177 -1.751 -0.000) 1.760 9.491 ( -4.564 2.716 0.000) 5.311 10.126 ( 2.287 6.297 0.000) 6.699 10.364 ( 1.372 0.552 -0.000) 1.479 10.456 ( -1.110 -5.031 -0.000) 5.152 10.534 ( -2.129 2.870 0.000) 3.574 10.814 ( 3.157 0.087 -0.000) 3.158 ======================= Grid point 148 (94/126) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( -0.412 2.081 -3.441) 4.042 1.486 ( -0.849 0.678 -0.059) 1.088 1.586 ( 0.381 -2.016 1.715) 2.674 2.106 ( 2.287 4.409 -4.927) 6.996 2.381 ( 1.454 1.943 1.141) 2.682 3.006 ( -0.809 8.129 1.493) 8.304 3.279 ( -1.009 0.497 4.285) 4.430 3.749 ( -2.437 -3.073 -2.959) 4.913 4.437 ( 2.182 -4.069 -0.457) 4.639 6.329 ( -1.385 2.321 -0.328) 2.722 6.701 ( -0.288 -2.537 -0.581) 2.618 6.715 ( 0.708 2.147 0.642) 2.350 7.492 ( 0.100 -1.130 -0.545) 1.258 8.677 ( 1.856 1.516 -0.934) 2.572 9.035 ( -1.896 0.031 2.540) 3.170 9.580 ( 0.705 3.402 -2.716) 4.409 10.147 ( -0.099 -3.784 -0.374) 3.804 10.270 ( -2.394 -1.090 1.000) 2.814 10.429 ( 1.702 -2.454 0.394) 3.012 10.645 ( -1.058 3.570 0.077) 3.724 10.771 ( 1.541 -0.619 -0.197) 1.673 ======================= Grid point 149 (95/126) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -0.219 2.836 -4.655) 5.455 1.373 ( -4.389 -4.804 -0.075) 6.508 1.565 ( 0.902 -1.626 -0.223) 1.873 2.185 ( -1.589 1.983 -4.995) 5.605 2.488 ( 5.243 1.790 -5.716) 7.961 2.999 ( -5.964 1.762 -1.380) 6.370 3.324 ( -3.209 3.530 4.539) 6.585 3.619 ( -1.272 -2.336 1.600) 3.104 4.453 ( 6.940 -5.044 0.656) 8.605 6.387 ( 0.522 4.378 0.648) 4.457 6.588 ( -0.932 -3.354 -0.622) 3.536 6.823 ( 0.765 1.560 0.365) 1.775 7.458 ( 0.430 -1.773 -0.270) 1.844 8.741 ( -1.425 2.444 -1.704) 3.303 9.030 ( -0.023 2.933 1.925) 3.508 9.605 ( -2.490 0.254 -2.936) 3.858 10.062 ( -2.078 0.148 1.604) 2.629 10.189 ( -2.404 -2.623 -0.117) 3.560 10.418 ( 3.586 -3.835 0.755) 5.305 10.644 ( -0.704 -0.430 -0.242) 0.859 10.841 ( -0.316 4.378 0.167) 4.393 ======================= Grid point 150 (96/126) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -2.315 0.010 -3.970) 4.596 1.253 ( 1.892 2.380 -2.824) 4.150 1.541 ( 0.981 -2.541 -0.622) 2.794 2.156 ( -3.505 1.357 -5.779) 6.894 2.559 ( -0.090 -2.031 -5.379) 5.750 2.979 ( -1.294 5.038 -4.760) 7.051 3.281 ( -3.093 1.494 4.370) 5.559 3.633 ( 1.296 1.646 3.604) 4.169 4.458 ( 5.673 -7.657 1.995) 9.736 6.481 ( 1.453 -0.554 -1.084) 1.895 6.557 ( -0.001 3.051 1.733) 3.509 6.793 ( -1.902 -1.828 -0.005) 2.638 7.461 ( 1.823 -0.686 -0.070) 1.949 8.702 ( -4.792 1.586 -1.435) 5.247 9.124 ( -0.256 3.393 2.439) 4.187 9.559 ( -0.523 0.918 -4.951) 5.063 9.998 ( -5.193 0.607 2.657) 5.865 10.171 ( 3.349 0.210 -0.646) 3.417 10.416 ( 3.199 -3.191 1.453) 4.747 10.631 ( 1.447 -1.082 -1.153) 2.143 10.884 ( -4.179 3.663 0.925) 5.634 ======================= Grid point 151 (97/126) ======================= q-point: (-0.62 -0.18 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -2.317 0.298 -4.651) 5.204 1.427 ( 5.065 4.428 -1.362) 6.864 1.517 ( 1.384 -1.335 0.218) 1.936 2.127 ( -3.485 2.888 -6.779) 8.151 2.455 ( -2.854 -3.167 -0.152) 4.266 3.067 ( -2.477 4.712 -2.846) 6.036 3.288 ( 0.081 0.936 4.525) 4.622 3.700 ( 1.694 1.780 -1.705) 2.991 4.399 ( 4.174 -6.351 2.546) 8.015 6.428 ( -3.003 -1.834 -0.891) 3.630 6.630 ( 3.261 -0.277 -0.418) 3.299 6.750 ( -2.039 1.447 1.296) 2.816 7.478 ( 1.657 -1.160 -0.206) 2.033 8.665 ( -3.531 3.448 -0.851) 5.008 9.103 ( -1.830 -1.968 2.646) 3.772 9.601 ( -1.725 2.728 -5.488) 6.367 10.005 ( 1.782 4.562 2.023) 5.299 10.244 ( 3.903 -0.987 -0.320) 4.039 10.413 ( 2.079 -2.479 1.750) 3.678 10.665 ( 2.445 -0.071 -1.539) 2.890 10.816 ( -6.702 1.265 1.370) 6.957 ======================= Grid point 157 (98/126) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 0.130 0.595 -10.251) 10.269 1.324 ( -1.758 -6.900 -3.033) 7.739 1.429 ( 1.769 -4.589 0.126) 4.920 2.060 ( 2.294 2.610 -10.601) 11.156 2.324 ( -2.894 -3.077 -7.213) 8.359 2.795 ( 0.454 -10.558 -16.361) 19.477 3.513 ( 0.173 4.660 2.801) 5.440 3.664 ( -0.241 -0.694 4.995) 5.049 4.418 ( 0.283 -0.186 8.485) 8.492 6.436 ( 0.121 -0.013 0.795) 0.804 6.620 ( -1.367 5.101 -0.242) 5.287 6.835 ( 1.535 -0.891 2.180) 2.811 7.432 ( -0.663 -0.571 -0.007) 0.875 8.786 ( 1.321 3.756 -0.378) 3.999 9.136 ( -2.156 4.184 -0.810) 4.776 9.524 ( 1.109 -2.137 -5.856) 6.332 10.005 ( 0.705 -5.596 0.708) 5.685 10.195 ( 0.565 -0.525 1.298) 1.510 10.376 ( -1.623 -1.459 2.214) 3.109 10.580 ( 0.532 -3.991 -0.679) 4.083 11.006 ( -0.178 7.663 1.443) 7.800 ======================= Grid point 158 (99/126) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -0.004 -2.696 -6.672) 7.196 1.141 ( 2.238 0.968 -9.406) 9.717 1.407 ( 3.116 -3.732 0.137) 4.864 2.100 ( -4.269 1.717 -10.994) 11.918 2.291 ( 4.304 -0.932 -11.767) 12.564 2.658 ( 6.916 -7.636 -18.366) 21.058 3.549 ( -3.801 3.823 5.206) 7.494 3.668 ( 1.165 -1.132 3.690) 4.031 4.426 ( 1.010 -1.189 10.762) 10.874 6.434 ( 0.416 -0.491 1.495) 1.628 6.712 ( -1.983 4.380 1.418) 5.013 6.790 ( -0.869 -1.657 1.201) 2.223 7.434 ( 0.307 0.129 0.793) 0.860 8.820 ( -3.317 2.408 0.099) 4.100 9.234 ( -2.457 4.899 -2.088) 5.865 9.451 ( -0.712 -1.000 -6.481) 6.596 9.933 ( 7.939 -8.197 0.763) 11.437 10.199 ( -4.047 2.927 0.779) 5.055 10.367 ( 2.163 -0.114 2.230) 3.109 10.524 ( 2.674 -3.474 -0.952) 4.486 11.094 ( -4.352 4.487 2.211) 6.630 ======================= Grid point 166 (100/126) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 0.000 0.000 -15.130) 15.130 0.858 ( 0.000 0.000 -15.130) 15.130 1.172 ( 0.000 0.000 -17.683) 17.683 2.001 ( 0.000 0.000 -15.024) 15.024 2.007 ( 0.000 0.000 -9.736) 9.736 2.007 ( 0.000 0.000 -9.736) 9.736 3.719 ( -0.000 -0.000 3.619) 3.619 3.719 ( -0.000 -0.000 3.619) 3.619 4.651 ( -0.000 -0.000 10.387) 10.387 6.467 ( -0.000 -0.000 1.218) 1.218 6.810 ( -0.000 -0.000 1.608) 1.608 6.810 ( -0.000 -0.000 1.608) 1.608 7.503 ( -0.000 -0.000 3.410) 3.410 8.899 ( -0.000 -0.000 0.824) 0.824 9.316 ( 0.000 0.000 -6.156) 6.156 9.316 ( 0.000 0.000 -6.156) 6.156 9.657 ( -0.000 -0.000 2.421) 2.421 10.313 ( 0.000 0.000 -3.579) 3.579 10.390 ( -0.000 -0.000 1.947) 1.947 10.390 ( -0.000 -0.000 1.947) 1.947 11.265 ( -0.000 -0.000 3.115) 3.115 ======================= Grid point 170 (101/126) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 1.691 0.818 -2.020) 2.759 1.279 ( -1.533 -1.338 0.237) 2.048 1.315 ( -2.118 -1.489 -0.510) 2.639 2.195 ( 1.023 1.367 -0.827) 1.897 2.441 ( -0.332 1.346 2.204) 2.604 2.677 ( 0.511 -0.880 -3.437) 3.584 3.334 ( 0.154 -1.421 -0.501) 1.515 3.471 ( -1.951 -0.995 1.294) 2.544 4.797 ( 1.016 1.299 0.874) 1.867 6.487 ( 3.142 2.690 0.285) 4.146 6.598 ( -1.596 -1.477 -2.599) 3.389 6.736 ( -0.984 -0.890 2.186) 2.557 7.554 ( 0.012 -0.089 0.184) 0.205 8.601 ( 0.664 1.075 0.462) 1.345 9.125 ( -0.456 -0.146 -0.817) 0.947 9.344 ( -0.473 -1.091 -0.805) 1.436 9.850 ( -1.268 -0.884 -0.373) 1.591 10.106 ( -1.448 -2.114 0.547) 2.620 10.434 ( -0.225 -0.193 -0.126) 0.322 10.752 ( 0.789 0.504 -0.195) 0.956 10.759 ( -0.534 0.098 0.478) 0.723 ======================= Grid point 184 (102/126) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -0.966 2.158 0.000) 2.364 1.384 ( -1.016 8.233 0.000) 8.295 1.600 ( 0.034 -0.800 -0.000) 0.800 2.029 ( 2.699 7.488 0.000) 7.960 2.295 ( 2.592 4.432 0.000) 5.134 2.712 ( -0.385 15.808 0.000) 15.813 3.291 ( -1.945 -4.173 -0.000) 4.604 3.819 ( -2.568 -1.293 0.000) 2.875 4.540 ( 2.290 -4.254 -0.000) 4.831 6.316 ( -0.945 -0.653 0.000) 1.149 6.598 ( 1.652 4.253 0.000) 4.563 6.824 ( -2.763 -5.008 -0.000) 5.720 7.503 ( 1.536 1.044 -0.000) 1.858 8.687 ( 0.919 -1.510 -0.000) 1.768 9.013 ( -1.043 -0.691 0.000) 1.251 9.523 ( 0.339 4.409 0.000) 4.422 10.225 ( 3.063 -0.376 -0.000) 3.086 10.239 ( -8.719 0.319 0.000) 8.725 10.485 ( 4.352 -1.984 -0.000) 4.783 10.575 ( 0.482 1.158 0.000) 1.254 10.818 ( 0.525 -2.525 -0.000) 2.579 ======================= Grid point 185 (103/126) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -0.642 2.876 0.000) 2.946 1.452 ( -2.715 -1.831 0.000) 3.275 1.550 ( -1.855 1.758 0.000) 2.556 2.187 ( 0.464 2.697 0.000) 2.737 2.467 ( 6.508 4.443 -0.000) 7.880 2.906 ( -5.922 7.781 0.000) 9.778 3.214 ( -1.730 0.665 0.000) 1.854 3.673 ( -5.217 -2.918 0.000) 5.978 4.560 ( 7.254 -4.404 -0.000) 8.486 6.313 ( 0.060 1.904 0.000) 1.905 6.666 ( -2.371 -2.335 0.000) 3.328 6.761 ( 2.699 3.080 0.000) 4.095 7.509 ( 0.719 -2.531 -0.000) 2.631 8.711 ( 0.001 2.486 0.000) 2.486 8.978 ( -0.750 -0.479 0.000) 0.890 9.594 ( -1.882 3.558 0.000) 4.025 10.056 ( -6.273 -1.293 0.000) 6.405 10.231 ( -1.894 -1.165 0.000) 2.224 10.493 ( 3.122 -3.986 -0.000) 5.064 10.613 ( -0.843 2.841 0.000) 2.963 10.808 ( 1.187 -0.429 -0.000) 1.262 ======================= Grid point 186 (104/126) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -0.398 4.119 0.000) 4.138 1.290 ( -3.562 -3.424 0.000) 4.941 1.562 ( -1.844 1.442 0.000) 2.341 2.187 ( -2.314 0.532 0.000) 2.375 2.635 ( 0.886 0.699 -0.000) 1.128 2.878 ( -6.578 5.551 0.000) 8.608 3.212 ( -0.767 2.993 0.000) 3.090 3.576 ( -0.219 -1.137 -0.000) 1.158 4.601 ( 6.565 -6.383 -0.000) 9.157 6.409 ( 2.114 4.824 0.000) 5.267 6.576 ( -0.108 -3.076 -0.000) 3.078 6.820 ( -1.222 -0.286 0.000) 1.255 7.480 ( 1.473 -1.293 -0.000) 1.960 8.713 ( -3.447 -0.035 0.000) 3.447 9.009 ( 0.487 3.910 0.000) 3.940 9.584 ( -2.411 1.445 0.000) 2.811 9.958 ( -4.855 0.546 0.000) 4.885 10.165 ( -0.640 0.349 0.000) 0.729 10.473 ( 1.734 -2.771 -0.000) 3.269 10.648 ( 1.174 0.427 -0.000) 1.249 10.822 ( -1.576 1.420 0.000) 2.121 ======================= Grid point 188 (105/126) ======================= q-point: ( 0.22 0.78 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -2.352 0.813 0.000) 2.489 1.343 ( 3.981 5.228 0.000) 6.571 1.536 ( -2.230 0.321 0.000) 2.253 2.142 ( -3.772 1.511 0.000) 4.063 2.534 ( -4.283 -3.996 0.000) 5.858 2.901 ( -6.233 8.769 0.000) 10.759 3.303 ( 4.256 -1.041 -0.000) 4.382 3.613 ( 0.742 4.924 0.000) 4.979 4.552 ( 4.400 -8.890 -0.000) 9.919 6.464 ( -3.263 0.210 0.000) 3.269 6.617 ( 6.353 0.624 -0.000) 6.384 6.738 ( -3.453 -1.248 0.000) 3.672 7.505 ( 2.123 -0.875 -0.000) 2.296 8.627 ( -3.987 0.983 0.000) 4.106 9.074 ( -0.762 1.416 0.000) 1.608 9.607 ( -2.034 3.474 0.000) 4.026 9.889 ( -1.119 2.547 0.000) 2.782 10.234 ( 2.318 2.731 0.000) 3.582 10.455 ( 2.234 -2.882 -0.000) 3.646 10.687 ( 2.252 0.213 -0.000) 2.262 10.775 ( -5.323 0.528 0.000) 5.349 ======================= Grid point 190 (106/126) ======================= q-point: ( 0.22 -0.22 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -1.961 -0.310 0.000) 1.986 1.490 ( -2.956 0.552 0.000) 3.007 1.531 ( 3.375 3.262 -0.000) 4.694 2.106 ( -5.087 3.318 0.000) 6.074 2.373 ( -3.456 -3.334 0.000) 4.801 2.915 ( -9.298 5.913 0.000) 11.019 3.299 ( 1.923 -3.839 -0.000) 4.294 3.763 ( 1.552 5.118 0.000) 5.349 4.477 ( 4.644 -5.802 -0.000) 7.432 6.374 ( -2.787 -1.939 0.000) 3.395 6.663 ( -4.424 1.167 0.000) 4.575 6.742 ( 5.971 -0.799 -0.000) 6.024 7.510 ( 0.718 -1.299 -0.000) 1.484 8.627 ( -0.815 3.370 0.000) 3.467 9.047 ( -0.612 -1.774 -0.000) 1.877 9.584 ( -4.572 2.100 0.000) 5.031 10.054 ( 4.338 7.108 0.000) 8.327 10.319 ( 2.747 0.006 -0.000) 2.747 10.438 ( 2.055 -3.689 -0.000) 4.223 10.646 ( -7.209 0.854 0.000) 7.260 10.750 ( 3.090 0.355 -0.000) 3.110 ======================= Grid point 195 (107/126) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -0.314 2.744 -4.899) 5.623 1.447 ( -2.518 -3.862 -0.083) 4.611 1.527 ( 2.450 -4.098 0.284) 4.783 2.189 ( 1.991 4.265 -8.407) 9.635 2.417 ( 0.533 1.703 -1.041) 2.066 3.088 ( -2.322 0.153 -2.991) 3.789 3.332 ( 2.264 4.352 6.339) 8.016 3.680 ( -3.575 -3.614 -2.708) 5.760 4.350 ( 2.069 -4.531 2.872) 5.749 6.395 ( -1.214 3.358 0.073) 3.572 6.612 ( -1.236 -3.022 -0.903) 3.388 6.791 ( 2.140 2.378 1.035) 3.362 7.460 ( -0.587 -1.765 -0.162) 1.867 8.730 ( 2.355 3.432 -1.146) 4.317 9.055 ( -2.229 2.271 1.801) 3.657 9.633 ( 0.072 1.407 -3.738) 3.995 10.075 ( 1.298 -2.755 -0.359) 3.067 10.219 ( -0.695 -3.757 1.450) 4.087 10.379 ( -0.408 -2.441 1.212) 2.756 10.658 ( -0.578 -2.081 -0.577) 2.236 10.837 ( 0.696 6.441 0.659) 6.512 ======================= Grid point 196 (108/126) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 0.285 0.617 -4.449) 4.501 1.289 ( -3.181 -2.428 -1.590) 4.306 1.495 ( 3.364 -4.923 -0.315) 5.971 2.239 ( -4.350 3.475 -7.696) 9.499 2.509 ( 4.378 0.169 -8.046) 9.162 3.010 ( -1.864 -0.511 -6.400) 6.686 3.387 ( -6.076 2.664 3.534) 7.517 3.592 ( 2.145 -0.132 4.281) 4.791 4.336 ( 5.859 -6.408 4.692) 9.870 6.435 ( 1.830 -0.715 0.612) 2.058 6.586 ( -1.846 4.011 0.502) 4.444 6.817 ( -0.400 -1.771 0.409) 1.861 7.433 ( 0.796 -0.776 0.062) 1.113 8.785 ( -2.779 1.993 -1.093) 3.590 9.127 ( -0.209 6.235 0.507) 6.259 9.585 ( -2.214 -1.665 -3.464) 4.436 10.068 ( 1.762 -2.475 -0.466) 3.074 10.134 ( -2.327 -0.530 0.986) 2.582 10.348 ( 2.886 -2.562 1.744) 4.234 10.609 ( 0.848 -2.647 -0.770) 2.884 10.952 ( -2.375 5.760 1.099) 6.326 ======================= Grid point 197 (109/126) ======================= q-point: (-0.57 -0.23 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -0.651 0.269 -4.377) 4.433 1.322 ( 4.336 3.356 -2.145) 5.888 1.469 ( 3.341 -4.095 -0.128) 5.287 2.213 ( -5.036 4.072 -9.638) 11.612 2.499 ( -1.186 -3.557 -3.934) 5.435 3.048 ( 3.176 1.332 -9.548) 10.150 3.336 ( -4.404 4.261 7.376) 9.589 3.659 ( 2.528 0.075 0.390) 2.559 4.307 ( 4.830 -6.194 5.972) 9.867 6.441 ( 1.615 -1.899 -0.005) 2.493 6.629 ( -2.816 1.824 0.627) 3.414 6.770 ( -0.159 0.454 0.759) 0.899 7.444 ( 1.537 -0.889 0.111) 1.780 8.750 ( -4.399 2.892 -1.063) 5.370 9.158 ( -3.860 -0.031 1.711) 4.222 9.600 ( 1.633 2.716 -5.960) 6.750 10.008 ( -0.809 0.099 1.602) 1.797 10.155 ( 3.627 -1.050 0.180) 3.780 10.370 ( 2.211 -1.531 1.935) 3.313 10.607 ( 3.028 -1.091 -1.174) 3.426 10.950 ( -6.102 2.489 1.345) 6.726 ======================= Grid point 204 (110/126) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 0.161 0.159 -9.317) 9.320 1.165 ( -0.321 -7.738 -5.435) 9.461 1.366 ( 0.190 -1.672 -1.373) 2.172 2.142 ( 1.466 5.388 -13.526) 14.633 2.261 ( -1.861 -2.686 -10.823) 11.306 2.571 ( 0.368 -10.736 -21.449) 23.988 3.599 ( -0.065 3.417 4.212) 5.424 3.646 ( 0.047 -0.864 4.929) 5.004 4.413 ( 0.053 -0.296 12.340) 12.343 6.429 ( 0.019 -0.207 2.054) 2.064 6.729 ( -0.711 4.565 1.049) 4.738 6.801 ( 0.752 -1.937 1.921) 2.830 7.434 ( -0.124 0.565 1.321) 1.442 8.852 ( 0.281 2.518 0.507) 2.584 9.270 ( -0.885 9.201 -3.601) 9.920 9.473 ( 0.693 -2.411 -6.348) 6.826 9.821 ( 0.000 -11.962 0.679) 11.981 10.247 ( 0.820 4.896 0.331) 4.975 10.353 ( -1.258 -0.780 2.385) 2.807 10.486 ( 0.437 -5.300 -1.046) 5.420 11.141 ( -0.041 5.188 2.796) 5.894 ======================= Grid point 231 (111/126) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( -0.647 2.646 0.000) 2.724 1.486 ( -0.834 1.322 0.000) 1.563 1.567 ( 0.327 -1.735 -0.000) 1.766 2.169 ( 1.856 6.474 0.000) 6.735 2.360 ( 2.865 2.552 -0.000) 3.837 2.978 ( -0.371 10.125 0.000) 10.132 3.240 ( -1.699 -0.986 0.000) 1.964 3.780 ( -3.599 -2.595 0.000) 4.437 4.443 ( 2.974 -5.414 -0.000) 6.177 6.333 ( -1.813 2.237 0.000) 2.879 6.698 ( 1.262 4.213 0.000) 4.398 6.718 ( -0.607 -4.471 -0.000) 4.512 7.498 ( 0.119 -1.353 -0.000) 1.358 8.688 ( 2.262 1.639 -0.000) 2.793 9.006 ( -1.938 0.249 0.000) 1.954 9.609 ( 0.330 4.000 0.000) 4.013 10.153 ( 0.007 -4.249 -0.000) 4.249 10.257 ( -2.999 -0.978 0.000) 3.154 10.426 ( 2.163 -2.990 -0.000) 3.690 10.643 ( -1.251 4.081 0.000) 4.268 10.774 ( 1.855 -1.090 -0.000) 2.151 ======================= Grid point 232 (112/126) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( -0.390 3.640 0.000) 3.661 1.370 ( -4.080 -4.750 -0.000) 6.261 1.569 ( 1.160 -1.223 -0.000) 1.686 2.242 ( -3.171 3.267 0.000) 4.552 2.550 ( 6.745 3.550 -0.000) 7.622 3.003 ( -5.824 3.024 0.000) 6.563 3.273 ( -2.843 4.288 0.000) 5.145 3.603 ( -3.579 -3.780 -0.000) 5.206 4.449 ( 8.003 -6.696 -0.000) 10.435 6.379 ( 0.461 4.192 0.000) 4.217 6.594 ( -1.283 -3.488 -0.000) 3.716 6.820 ( 1.122 1.551 0.000) 1.914 7.460 ( 0.494 -1.967 -0.000) 2.028 8.762 ( -0.995 2.207 0.000) 2.421 9.007 ( -0.510 3.657 0.000) 3.693 9.635 ( -2.494 0.392 0.000) 2.525 10.046 ( -3.690 0.819 0.000) 3.779 10.191 ( -1.358 -2.817 -0.000) 3.127 10.409 ( 3.857 -4.404 -0.000) 5.855 10.646 ( -0.693 -0.073 0.000) 0.697 10.840 ( -0.159 3.847 0.000) 3.850 ======================= Grid point 234 (113/126) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( -0.657 -0.772 -0.000) 1.013 1.291 ( 0.554 3.332 0.000) 3.377 1.549 ( 1.007 -2.663 -0.000) 2.847 2.226 ( -4.644 3.585 0.000) 5.867 2.610 ( -2.304 -2.901 -0.000) 3.704 3.017 ( -4.419 8.221 0.000) 9.333 3.247 ( -0.581 -0.342 0.000) 0.674 3.585 ( 2.024 2.559 0.000) 3.263 4.440 ( 6.771 -9.462 -0.000) 11.635 6.500 ( 4.494 -1.536 -0.000) 4.750 6.530 ( -2.582 3.925 0.000) 4.698 6.793 ( -1.944 -2.047 -0.000) 2.822 7.462 ( 1.961 -0.779 -0.000) 2.110 8.721 ( -4.809 1.276 0.000) 4.976 9.094 ( -1.161 3.601 0.000) 3.783 9.614 ( 0.484 2.046 0.000) 2.102 9.967 ( -5.754 0.485 0.000) 5.775 10.181 ( 2.909 0.469 -0.000) 2.946 10.399 ( 3.388 -3.800 -0.000) 5.091 10.644 ( 1.749 -0.908 -0.000) 1.970 10.874 ( -4.205 3.319 0.000) 5.357 ======================= Grid point 236 (114/126) ======================= q-point: ( 0.28 0.72 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -2.715 0.519 0.000) 2.764 1.438 ( 5.259 3.794 -0.000) 6.485 1.516 ( 0.662 -1.773 -0.000) 1.893 2.213 ( -5.569 5.305 0.000) 7.692 2.448 ( -4.163 -4.181 -0.000) 5.900 3.073 ( -6.773 7.165 0.000) 9.859 3.250 ( 3.001 -2.939 -0.000) 4.200 3.723 ( 2.506 4.252 0.000) 4.936 4.373 ( 5.745 -7.573 -0.000) 9.506 6.438 ( -2.853 -2.306 0.000) 3.669 6.633 ( 4.034 0.240 -0.000) 4.041 6.736 ( -2.483 1.374 0.000) 2.838 7.481 ( 1.867 -1.291 -0.000) 2.270 8.677 ( -3.842 3.480 0.000) 5.183 9.072 ( -2.025 -1.381 0.000) 2.452 9.663 ( -2.686 1.756 0.000) 3.209 9.978 ( 2.262 5.979 0.000) 6.393 10.250 ( 4.248 -1.671 -0.000) 4.565 10.393 ( 2.197 -2.356 -0.000) 3.221 10.682 ( 3.086 -0.714 -0.000) 3.167 10.801 ( -7.257 1.679 0.000) 7.449 ======================= Grid point 243 (115/126) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -0.101 0.712 -5.476) 5.523 1.352 ( -2.142 -5.418 -0.009) 5.826 1.427 ( 2.061 -4.920 -0.131) 5.335 2.287 ( 1.385 5.437 -11.221) 12.546 2.444 ( -0.162 0.840 -4.490) 4.570 3.044 ( -1.250 -3.715 -8.443) 9.308 3.427 ( 3.205 4.654 5.963) 8.215 3.611 ( -4.078 -3.006 -0.446) 5.086 4.254 ( 1.314 -4.961 7.536) 9.118 6.419 ( -0.219 -1.088 0.744) 1.336 6.622 ( -1.554 3.847 0.051) 4.150 6.803 ( 1.737 -0.923 1.054) 2.232 7.430 ( -0.407 -1.138 0.168) 1.220 8.799 ( 1.310 3.010 -0.764) 3.370 9.141 ( -1.135 6.529 0.203) 6.630 9.627 ( -0.835 -1.810 -4.136) 4.591 10.015 ( 1.562 -5.628 -1.513) 6.033 10.159 ( 0.740 0.206 2.292) 2.417 10.337 ( -1.587 -1.736 1.637) 2.866 10.597 ( 0.197 -3.694 -0.843) 3.794 10.976 ( 0.019 6.675 1.365) 6.813 ======================= Grid point 244 (116/126) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 1.382 -0.957 -2.350) 2.889 1.271 ( 1.824 -1.537 -3.676) 4.382 1.399 ( 2.862 -3.447 0.401) 4.499 2.322 ( -5.368 4.479 -10.130) 12.308 2.492 ( 1.897 -1.831 -7.866) 8.297 2.986 ( 2.340 -1.550 -14.175) 14.450 3.443 ( -5.734 3.176 5.314) 8.438 3.598 ( 3.348 -0.080 2.983) 4.485 4.212 ( 4.255 -5.183 9.970) 12.016 6.404 ( 1.495 -1.436 1.269) 2.431 6.686 ( -1.961 4.237 1.096) 4.796 6.773 ( -0.393 -1.930 0.553) 2.046 7.420 ( 0.841 -0.587 0.520) 1.150 8.822 ( -2.400 1.657 -0.251) 2.927 9.257 ( -5.342 5.775 -0.436) 7.879 9.566 ( 0.765 0.403 -4.788) 4.865 9.935 ( 6.946 -8.211 -0.628) 10.774 10.180 ( -4.454 3.029 0.967) 5.472 10.323 ( 2.243 -0.221 2.034) 3.036 10.548 ( 2.602 -2.987 -1.270) 4.160 11.050 ( -3.609 3.638 1.933) 5.477 ======================= Grid point 252 (117/126) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 0.000 0.000 -7.298) 7.298 1.073 ( 0.000 0.000 -7.298) 7.298 1.352 ( 0.000 0.000 -2.965) 2.965 2.231 ( 0.000 0.000 -12.282) 12.282 2.231 ( 0.000 0.000 -12.282) 12.282 2.426 ( 0.000 0.000 -25.943) 25.943 3.636 ( -0.000 -0.000 4.697) 4.697 3.636 ( -0.000 -0.000 4.697) 4.697 4.409 ( -0.000 -0.000 14.120) 14.120 6.428 ( -0.000 -0.000 2.633) 2.633 6.778 ( -0.000 -0.000 1.545) 1.545 6.778 ( -0.000 -0.000 1.545) 1.545 7.443 ( -0.000 -0.000 2.583) 2.583 8.878 ( -0.000 -0.000 1.192) 1.192 9.446 ( 0.000 0.000 -6.663) 6.663 9.446 ( 0.000 0.000 -6.663) 6.663 9.614 ( -0.000 -0.000 1.874) 1.874 10.345 ( -0.000 -0.000 2.461) 2.461 10.345 ( -0.000 -0.000 2.461) 2.461 10.387 ( 0.000 0.000 -3.794) 3.794 11.197 ( -0.000 -0.000 3.684) 3.684 ======================= Grid point 279 (118/126) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -0.272 3.332 0.000) 3.343 1.445 ( -3.016 -4.182 -0.000) 5.156 1.525 ( 2.716 -3.397 -0.000) 4.349 2.296 ( -0.347 6.302 0.000) 6.311 2.417 ( 3.998 3.224 -0.000) 5.136 3.106 ( -3.735 2.505 0.000) 4.497 3.261 ( 3.280 3.272 -0.000) 4.633 3.716 ( -5.160 -3.710 0.000) 6.355 4.320 ( 3.122 -6.811 -0.000) 7.492 6.393 ( -1.722 3.043 0.000) 3.497 6.621 ( -1.180 -3.337 -0.000) 3.539 6.781 ( 2.498 2.427 -0.000) 3.482 7.461 ( -0.589 -1.947 -0.000) 2.035 8.744 ( 2.596 3.467 0.000) 4.331 9.034 ( -1.976 2.853 0.000) 3.470 9.672 ( -0.862 1.782 0.000) 1.979 10.082 ( 2.037 -2.084 -0.000) 2.914 10.201 ( -1.192 -4.483 -0.000) 4.639 10.367 ( -0.155 -2.762 -0.000) 2.766 10.664 ( -0.951 -1.942 -0.000) 2.163 10.830 ( 1.054 6.113 0.000) 6.204 ======================= Grid point 281 (119/126) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( -1.363 -2.025 -0.000) 2.441 1.301 ( -0.980 0.251 0.000) 1.012 1.499 ( 3.566 -5.153 -0.000) 6.267 2.326 ( -5.138 5.019 0.000) 7.183 2.594 ( 3.937 0.505 -0.000) 3.969 3.069 ( -2.016 3.943 0.000) 4.428 3.351 ( -6.728 2.605 0.000) 7.215 3.543 ( 0.852 -1.272 -0.000) 1.531 4.288 ( 7.740 -9.123 -0.000) 11.964 6.428 ( 2.230 -0.711 -0.000) 2.340 6.581 ( -2.240 3.320 0.000) 4.004 6.814 ( -0.061 -1.851 -0.000) 1.852 7.432 ( 0.891 -0.954 -0.000) 1.305 8.798 ( -2.339 1.517 0.000) 2.788 9.119 ( -1.171 6.904 0.000) 7.002 9.621 ( -1.665 -1.088 0.000) 1.989 10.074 ( -3.168 -1.247 0.000) 3.405 10.124 ( 2.040 -1.364 -0.000) 2.454 10.328 ( 2.870 -2.986 -0.000) 4.141 10.617 ( 0.930 -2.364 -0.000) 2.541 10.940 ( -2.210 5.262 0.000) 5.707 ======================= Grid point 283 (120/126) ======================= q-point: ( 0.33 0.67 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 0.763 1.314 0.000) 1.520 1.342 ( 3.150 1.752 -0.000) 3.604 1.472 ( 3.526 -4.358 -0.000) 5.606 2.329 ( -5.682 6.260 0.000) 8.455 2.533 ( -3.699 -4.387 -0.000) 5.738 3.182 ( 1.979 3.703 0.000) 4.199 3.212 ( -6.195 1.464 0.000) 6.366 3.659 ( 3.845 3.189 -0.000) 4.996 4.243 ( 7.045 -8.739 -0.000) 11.225 6.442 ( 2.376 -2.491 -0.000) 3.443 6.620 ( -2.472 2.566 0.000) 3.563 6.763 ( -0.425 -0.046 0.000) 0.427 7.444 ( 1.733 -0.998 -0.000) 2.000 8.764 ( -4.181 2.623 0.000) 4.935 9.137 ( -4.718 0.774 0.000) 4.781 9.666 ( 2.135 2.359 0.000) 3.181 9.986 ( -1.874 1.656 0.000) 2.501 10.157 ( 3.917 -2.412 -0.000) 4.600 10.349 ( 2.319 -1.350 -0.000) 2.683 10.619 ( 3.019 -1.211 -0.000) 3.253 10.936 ( -5.854 2.370 0.000) 6.316 ======================= Grid point 292 (121/126) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -0.469 -2.342 -3.730) 4.429 1.232 ( 0.343 -5.718 -1.679) 5.970 1.371 ( 0.088 -0.850 0.341) 0.920 2.395 ( 0.609 4.653 -10.802) 11.777 2.450 ( -0.384 -0.123 -7.606) 7.617 2.964 ( -0.203 -3.544 -17.301) 17.662 3.510 ( 2.513 3.361 4.831) 6.399 3.564 ( -2.781 -1.598 2.586) 4.120 4.159 ( 0.315 -4.017 12.604) 13.232 6.389 ( -0.014 -1.271 1.778) 2.186 6.711 ( -0.894 3.897 0.747) 4.068 6.772 ( 0.905 -1.645 1.006) 2.130 7.412 ( -0.069 -0.637 0.794) 1.020 8.843 ( 0.197 1.408 0.312) 1.455 9.321 ( 0.006 11.133 -1.581) 11.245 9.582 ( -0.727 -2.038 -4.363) 4.870 9.829 ( 0.599 -11.646 -1.136) 11.717 10.228 ( 1.066 5.026 1.286) 5.296 10.310 ( -1.289 -0.929 1.865) 2.450 10.514 ( 0.204 -4.323 -1.520) 4.587 11.088 ( -0.012 4.091 2.282) 4.684 ======================= Grid point 328 (122/126) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 0.299 0.820 0.000) 0.873 1.344 ( -2.593 -5.547 -0.000) 6.123 1.430 ( 2.036 -5.158 -0.000) 5.545 2.422 ( -2.887 5.796 0.000) 6.476 2.483 ( 4.932 3.028 -0.000) 5.787 3.125 ( -3.437 0.730 0.000) 3.514 3.348 ( 5.740 4.806 -0.000) 7.486 3.634 ( -6.293 -4.323 0.000) 7.635 4.168 ( 2.416 -8.121 -0.000) 8.472 6.411 ( -0.454 -1.535 -0.000) 1.601 6.621 ( -1.569 3.332 0.000) 3.683 6.793 ( 1.955 -0.954 -0.000) 2.175 7.428 ( -0.407 -1.354 -0.000) 1.413 8.808 ( 1.234 2.472 0.000) 2.763 9.137 ( -0.573 7.582 0.000) 7.604 9.670 ( -2.093 -1.730 0.000) 2.715 10.041 ( 3.516 -6.523 -0.000) 7.410 10.126 ( -0.431 1.482 0.000) 1.543 10.319 ( -1.521 -1.908 -0.000) 2.440 10.606 ( 0.047 -3.427 -0.000) 3.427 10.961 ( 0.105 6.194 0.000) 6.195 ======================= Grid point 330 (123/126) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 1.252 -0.839 -0.000) 1.507 1.303 ( 2.280 -1.810 -0.000) 2.911 1.395 ( 3.106 -3.816 -0.000) 4.920 2.433 ( -4.540 5.248 0.000) 6.940 2.572 ( 0.235 -2.372 -0.000) 2.383 3.149 ( 0.366 2.919 0.000) 2.942 3.374 ( -9.009 1.279 0.000) 9.099 3.567 ( 5.165 2.315 -0.000) 5.660 4.098 ( 6.839 -8.724 -0.000) 11.085 6.391 ( 2.045 -1.880 -0.000) 2.778 6.674 ( -2.064 4.256 0.000) 4.730 6.768 ( -0.235 -2.093 -0.000) 2.106 7.415 ( 1.065 -0.811 -0.000) 1.339 8.826 ( -1.803 1.161 0.000) 2.145 9.260 ( -6.573 6.271 0.000) 9.084 9.617 ( 1.656 0.980 -0.000) 1.924 9.943 ( 5.861 -8.191 -0.000) 10.072 10.169 ( -4.144 2.773 0.000) 4.986 10.301 ( 2.204 -0.118 -0.000) 2.207 10.563 ( 2.469 -2.704 -0.000) 3.662 11.030 ( -3.302 3.289 0.000) 4.661 ======================= Grid point 342 (124/126) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 0.000 0.000 -2.679) 2.679 1.166 ( 0.000 0.000 -2.679) 2.679 1.366 ( -0.000 -0.000 0.447) 0.447 2.447 ( 0.000 0.000 -8.760) 8.760 2.447 ( 0.000 0.000 -8.760) 8.760 2.925 ( 0.000 0.000 -23.012) 23.012 3.548 ( -0.000 -0.000 3.898) 3.898 3.548 ( -0.000 -0.000 3.898) 3.898 4.114 ( -0.000 -0.000 15.253) 15.253 6.376 ( -0.000 -0.000 2.320) 2.320 6.753 ( -0.000 -0.000 0.916) 0.916 6.753 ( -0.000 -0.000 0.916) 0.916 7.405 ( -0.000 -0.000 1.231) 1.231 8.857 ( -0.000 -0.000 0.854) 0.854 9.560 ( 0.000 0.000 -4.536) 4.536 9.560 ( 0.000 0.000 -4.536) 4.536 9.586 ( -0.000 -0.000 0.985) 0.985 10.300 ( -0.000 -0.000 1.946) 1.946 10.300 ( -0.000 -0.000 1.946) 1.946 10.453 ( 0.000 0.000 -2.690) 2.690 11.131 ( -0.000 -0.000 2.733) 2.733 ======================= Grid point 380 (125/126) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -3.036 -3.985 -0.000) 5.010 1.240 ( 2.882 -4.176 -0.000) 5.074 1.366 ( 0.105 -1.041 -0.000) 1.046 2.512 ( -3.156 2.844 0.000) 4.248 2.528 ( 3.552 1.297 -0.000) 3.781 3.161 ( -0.957 2.775 0.000) 2.935 3.446 ( 5.019 4.666 -0.000) 6.852 3.549 ( -5.216 -3.719 0.000) 6.406 4.005 ( 0.834 -7.420 -0.000) 7.466 6.370 ( -0.039 -1.796 -0.000) 1.797 6.703 ( -0.965 3.732 0.000) 3.855 6.762 ( 0.997 -1.600 -0.000) 1.885 7.404 ( -0.068 -0.966 -0.000) 0.969 8.840 ( 0.160 0.884 0.000) 0.899 9.336 ( 0.341 11.724 0.000) 11.729 9.628 ( -1.513 -1.897 -0.000) 2.426 9.845 ( 1.130 -11.595 -0.000) 11.650 10.213 ( 1.063 5.131 0.000) 5.240 10.290 ( -1.265 -1.021 0.000) 1.626 10.532 ( 0.133 -3.782 -0.000) 3.785 11.064 ( -0.001 3.676 0.000) 3.676 ======================= Grid point 431 (126/126) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 6.53e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 0.000 0.000 -0.000) 0.000 1.191 ( 0.000 0.000 -0.000) 0.000 1.359 ( 0.000 0.000 -0.000) 0.000 2.539 ( 0.000 0.000 -0.000) 0.000 2.539 ( 0.000 0.000 -0.000) 0.000 3.201 ( 0.000 0.000 -0.000) 0.000 3.505 ( 0.000 0.000 -0.000) 0.000 3.505 ( 0.000 0.000 -0.000) 0.000 3.916 ( 0.000 0.000 -0.000) 0.000 6.351 ( 0.000 0.000 -0.000) 0.000 6.744 ( 0.000 0.000 -0.000) 0.000 6.744 ( 0.000 0.000 -0.000) 0.000 7.393 ( 0.000 0.000 -0.000) 0.000 8.848 ( 0.000 0.000 -0.000) 0.000 9.576 ( 0.000 0.000 -0.000) 0.000 9.607 ( 0.000 0.000 -0.000) 0.000 9.607 ( 0.000 0.000 -0.000) 0.000 10.279 ( 0.000 0.000 -0.000) 0.000 10.279 ( 0.000 0.000 -0.000) 0.000 10.481 ( 0.000 0.000 -0.000) 0.000 11.102 ( 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 3/17010 10.0 468.841 468.841 353.394 -0.000 -0.000 -0.000 3/17010 20.0 104.848 104.848 79.023 -0.000 -0.000 -0.000 3/17010 30.0 49.647 49.647 38.827 -0.000 -0.000 -0.000 3/17010 40.0 32.424 32.424 26.282 -0.000 -0.000 -0.000 3/17010 50.0 24.097 24.097 20.031 -0.000 -0.000 -0.000 3/17010 60.0 19.074 19.074 16.103 -0.000 -0.000 -0.000 3/17010 70.0 15.681 15.681 13.356 -0.000 -0.000 -0.000 3/17010 80.0 13.238 13.238 11.333 -0.000 -0.000 -0.000 3/17010 90.0 11.407 11.407 9.795 -0.000 -0.000 -0.000 3/17010 100.0 9.993 9.993 8.598 -0.000 -0.000 -0.000 3/17010 110.0 8.877 8.877 7.647 -0.000 -0.000 -0.000 3/17010 120.0 7.977 7.977 6.878 -0.000 -0.000 -0.000 3/17010 130.0 7.239 7.239 6.245 -0.000 -0.000 -0.000 3/17010 140.0 6.625 6.625 5.718 -0.000 -0.000 -0.000 3/17010 150.0 6.107 6.107 5.272 -0.000 -0.000 -0.000 3/17010 160.0 5.664 5.664 4.891 -0.000 -0.000 -0.000 3/17010 170.0 5.282 5.282 4.561 -0.000 -0.000 -0.000 3/17010 180.0 4.949 4.949 4.274 -0.000 -0.000 -0.000 3/17010 190.0 4.656 4.656 4.021 -0.000 -0.000 -0.000 3/17010 200.0 4.397 4.397 3.797 -0.000 -0.000 -0.000 3/17010 210.0 4.165 4.165 3.597 -0.000 -0.000 -0.000 3/17010 220.0 3.958 3.958 3.418 -0.000 -0.000 -0.000 3/17010 230.0 3.770 3.770 3.256 -0.000 -0.000 -0.000 3/17010 240.0 3.600 3.600 3.109 -0.000 -0.000 -0.000 3/17010 250.0 3.445 3.445 2.975 -0.000 -0.000 -0.000 3/17010 260.0 3.303 3.303 2.852 -0.000 -0.000 -0.000 3/17010 270.0 3.173 3.173 2.739 -0.000 -0.000 -0.000 3/17010 280.0 3.053 3.053 2.635 -0.000 -0.000 -0.000 3/17010 290.0 2.941 2.941 2.539 -0.000 -0.000 -0.000 3/17010 300.0 2.838 2.838 2.450 -0.000 -0.000 -0.000 3/17010 310.0 2.742 2.742 2.367 -0.000 -0.000 -0.000 3/17010 320.0 2.653 2.653 2.289 -0.000 -0.000 -0.000 3/17010 330.0 2.569 2.569 2.217 -0.000 -0.000 -0.000 3/17010 340.0 2.490 2.490 2.149 -0.000 -0.000 -0.000 3/17010 350.0 2.416 2.416 2.085 -0.000 -0.000 -0.000 3/17010 360.0 2.347 2.347 2.025 -0.000 -0.000 -0.000 3/17010 370.0 2.281 2.281 1.968 -0.000 -0.000 -0.000 3/17010 380.0 2.219 2.219 1.914 -0.000 -0.000 -0.000 3/17010 390.0 2.161 2.161 1.864 -0.000 -0.000 -0.000 3/17010 400.0 2.105 2.105 1.816 -0.000 -0.000 -0.000 3/17010 410.0 2.052 2.052 1.770 -0.000 -0.000 -0.000 3/17010 420.0 2.002 2.002 1.727 -0.000 -0.000 -0.000 3/17010 430.0 1.955 1.955 1.686 -0.000 -0.000 -0.000 3/17010 440.0 1.909 1.909 1.646 -0.000 -0.000 -0.000 3/17010 450.0 1.866 1.866 1.609 -0.000 -0.000 -0.000 3/17010 460.0 1.825 1.825 1.573 -0.000 -0.000 -0.000 3/17010 470.0 1.785 1.785 1.539 -0.000 -0.000 -0.000 3/17010 480.0 1.747 1.747 1.506 -0.000 -0.000 -0.000 3/17010 490.0 1.711 1.711 1.475 -0.000 -0.000 -0.000 3/17010 500.0 1.676 1.676 1.445 -0.000 -0.000 -0.000 3/17010 510.0 1.643 1.643 1.416 -0.000 -0.000 -0.000 3/17010 520.0 1.611 1.611 1.388 -0.000 -0.000 -0.000 3/17010 530.0 1.580 1.580 1.362 -0.000 -0.000 -0.000 3/17010 540.0 1.550 1.550 1.336 -0.000 -0.000 -0.000 3/17010 550.0 1.522 1.522 1.311 -0.000 -0.000 -0.000 3/17010 560.0 1.494 1.494 1.288 -0.000 -0.000 -0.000 3/17010 570.0 1.468 1.468 1.265 -0.000 -0.000 -0.000 3/17010 580.0 1.442 1.442 1.243 -0.000 -0.000 -0.000 3/17010 590.0 1.417 1.417 1.221 -0.000 -0.000 -0.000 3/17010 600.0 1.394 1.394 1.201 -0.000 -0.000 -0.000 3/17010 610.0 1.371 1.371 1.181 -0.000 -0.000 -0.000 3/17010 620.0 1.348 1.348 1.162 -0.000 -0.000 -0.000 3/17010 630.0 1.327 1.327 1.143 -0.000 -0.000 -0.000 3/17010 640.0 1.306 1.306 1.125 -0.000 -0.000 -0.000 3/17010 650.0 1.286 1.286 1.107 -0.000 -0.000 -0.000 3/17010 660.0 1.266 1.266 1.090 -0.000 -0.000 -0.000 3/17010 670.0 1.247 1.247 1.074 -0.000 -0.000 -0.000 3/17010 680.0 1.228 1.228 1.058 -0.000 -0.000 -0.000 3/17010 690.0 1.211 1.211 1.043 -0.000 -0.000 -0.000 3/17010 700.0 1.193 1.193 1.028 -0.000 -0.000 -0.000 3/17010 710.0 1.176 1.176 1.013 -0.000 -0.000 -0.000 3/17010 720.0 1.160 1.160 0.999 -0.000 -0.000 -0.000 3/17010 730.0 1.144 1.144 0.985 -0.000 -0.000 -0.000 3/17010 740.0 1.128 1.128 0.972 -0.000 -0.000 -0.000 3/17010 750.0 1.113 1.113 0.959 -0.000 -0.000 -0.000 3/17010 760.0 1.098 1.098 0.946 -0.000 -0.000 -0.000 3/17010 770.0 1.084 1.084 0.934 -0.000 -0.000 -0.000 3/17010 780.0 1.070 1.070 0.922 -0.000 -0.000 -0.000 3/17010 790.0 1.057 1.057 0.910 -0.000 -0.000 -0.000 3/17010 800.0 1.043 1.043 0.898 -0.000 -0.000 -0.000 3/17010 810.0 1.030 1.030 0.887 -0.000 -0.000 -0.000 3/17010 820.0 1.018 1.018 0.876 -0.000 -0.000 -0.000 3/17010 830.0 1.005 1.005 0.866 -0.000 -0.000 -0.000 3/17010 840.0 0.993 0.993 0.855 -0.000 -0.000 -0.000 3/17010 850.0 0.982 0.982 0.845 -0.000 -0.000 -0.000 3/17010 860.0 0.970 0.970 0.835 -0.000 -0.000 -0.000 3/17010 870.0 0.959 0.959 0.826 -0.000 -0.000 -0.000 3/17010 880.0 0.948 0.948 0.816 -0.000 -0.000 -0.000 3/17010 890.0 0.937 0.937 0.807 -0.000 -0.000 -0.000 3/17010 900.0 0.927 0.927 0.798 -0.000 -0.000 -0.000 3/17010 910.0 0.917 0.917 0.789 -0.000 -0.000 -0.000 3/17010 920.0 0.907 0.907 0.781 -0.000 -0.000 -0.000 3/17010 930.0 0.897 0.897 0.772 -0.000 -0.000 -0.000 3/17010 940.0 0.888 0.888 0.764 -0.000 -0.000 -0.000 3/17010 950.0 0.878 0.878 0.756 -0.000 -0.000 -0.000 3/17010 960.0 0.869 0.869 0.748 -0.000 -0.000 -0.000 3/17010 970.0 0.860 0.860 0.740 -0.000 -0.000 -0.000 3/17010 980.0 0.851 0.851 0.733 -0.000 -0.000 -0.000 3/17010 990.0 0.843 0.843 0.725 -0.000 -0.000 -0.000 3/17010 1000.0 0.834 0.834 0.718 -0.000 -0.000 -0.000 3/17010 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:28:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|