----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:31:04]------------------------- 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: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.167010725000000 2.167010725000000 7.007028055000000 b 2.167010725000000 -2.167010725000000 7.007028055000000 c 2.167010725000000 2.167010725000000 -7.007028055000000 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 *3 O 0.13857176898125 0.13857176898125 0.00000000000000 15.999 4 O 0.86142823101875 0.86142823101875 0.00000000000000 15.999 *5 Rb 0.65373654292917 0.65373654292917 0.00000000000000 85.468 6 Rb 0.34626345707083 0.34626345707083 0.00000000000000 85.468 *7 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.334021450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.334021450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.014056110000000 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 2 *3 O 0.00000000000000 0.00000000000000 0.13857176898125 15.999 > 3 4 O 0.50000000000000 0.50000000000000 0.36142823101875 15.999 > 4 5 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 2 7 O 0.50000000000000 0.50000000000000 0.63857176898125 15.999 > 3 8 O 0.00000000000000 0.00000000000000 0.86142823101875 15.999 > 4 *9 Rb 0.50000000000000 0.50000000000000 0.15373654292917 85.468 > 5 10 Rb 0.00000000000000 0.00000000000000 0.34626345707083 85.468 > 6 11 Rb 0.00000000000000 0.00000000000000 0.65373654292917 85.468 > 5 12 Rb 0.50000000000000 0.50000000000000 0.84626345707083 85.468 > 6 *13 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 > 7 14 U 0.50000000000000 0.50000000000000 0.50000000000000 238.029 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.002064349999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.002064349999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.014056110000000 Atomic positions (fractional): *1 O 0.16666666666667 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.00000000000000 15.999 > 2 11 O 0.33333333333333 0.16666666666667 0.00000000000000 15.999 > 2 12 O 0.66666666666667 0.16666666666667 0.00000000000000 15.999 > 2 13 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 2 14 O 0.33333333333333 0.50000000000000 0.00000000000000 15.999 > 2 15 O 0.66666666666667 0.50000000000000 0.00000000000000 15.999 > 2 16 O 0.00000000000000 0.83333333333333 0.00000000000000 15.999 > 2 17 O 0.33333333333333 0.83333333333333 0.00000000000000 15.999 > 2 18 O 0.66666666666667 0.83333333333333 0.00000000000000 15.999 > 2 *19 O 0.00000000000000 0.00000000000000 0.13857176898125 15.999 > 3 20 O 0.33333333333333 0.00000000000000 0.13857176898125 15.999 > 3 21 O 0.66666666666667 0.00000000000000 0.13857176898125 15.999 > 3 22 O 0.00000000000000 0.33333333333333 0.13857176898125 15.999 > 3 23 O 0.33333333333333 0.33333333333333 0.13857176898125 15.999 > 3 24 O 0.66666666666667 0.33333333333333 0.13857176898125 15.999 > 3 25 O 0.00000000000000 0.66666666666667 0.13857176898125 15.999 > 3 26 O 0.33333333333333 0.66666666666667 0.13857176898125 15.999 > 3 27 O 0.66666666666667 0.66666666666667 0.13857176898125 15.999 > 3 28 O 0.16666666666667 0.16666666666667 0.36142823101875 15.999 > 4 29 O 0.50000000000000 0.16666666666667 0.36142823101875 15.999 > 4 30 O 0.83333333333333 0.16666666666667 0.36142823101875 15.999 > 4 31 O 0.16666666666667 0.50000000000000 0.36142823101875 15.999 > 4 32 O 0.50000000000000 0.50000000000000 0.36142823101875 15.999 > 4 33 O 0.83333333333333 0.50000000000000 0.36142823101875 15.999 > 4 34 O 0.16666666666667 0.83333333333333 0.36142823101875 15.999 > 4 35 O 0.50000000000000 0.83333333333333 0.36142823101875 15.999 > 4 36 O 0.83333333333333 0.83333333333333 0.36142823101875 15.999 > 4 37 O 0.00000000000000 0.16666666666667 0.50000000000000 15.999 > 1 38 O 0.33333333333333 0.16666666666667 0.50000000000000 15.999 > 1 39 O 0.66666666666667 0.16666666666667 0.50000000000000 15.999 > 1 40 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 41 O 0.33333333333333 0.50000000000000 0.50000000000000 15.999 > 1 42 O 0.66666666666667 0.50000000000000 0.50000000000000 15.999 > 1 43 O 0.00000000000000 0.83333333333333 0.50000000000000 15.999 > 1 44 O 0.33333333333333 0.83333333333333 0.50000000000000 15.999 > 1 45 O 0.66666666666667 0.83333333333333 0.50000000000000 15.999 > 1 46 O 0.16666666666667 0.00000000000000 0.50000000000000 15.999 > 2 47 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 2 48 O 0.83333333333333 0.00000000000000 0.50000000000000 15.999 > 2 49 O 0.16666666666667 0.33333333333333 0.50000000000000 15.999 > 2 50 O 0.50000000000000 0.33333333333333 0.50000000000000 15.999 > 2 51 O 0.83333333333333 0.33333333333333 0.50000000000000 15.999 > 2 52 O 0.16666666666667 0.66666666666667 0.50000000000000 15.999 > 2 53 O 0.50000000000000 0.66666666666667 0.50000000000000 15.999 > 2 54 O 0.83333333333333 0.66666666666667 0.50000000000000 15.999 > 2 55 O 0.16666666666667 0.16666666666667 0.63857176898125 15.999 > 3 56 O 0.50000000000000 0.16666666666667 0.63857176898125 15.999 > 3 57 O 0.83333333333333 0.16666666666667 0.63857176898125 15.999 > 3 58 O 0.16666666666667 0.50000000000000 0.63857176898125 15.999 > 3 59 O 0.50000000000000 0.50000000000000 0.63857176898125 15.999 > 3 60 O 0.83333333333333 0.50000000000000 0.63857176898125 15.999 > 3 61 O 0.16666666666667 0.83333333333333 0.63857176898125 15.999 > 3 62 O 0.50000000000000 0.83333333333333 0.63857176898125 15.999 > 3 63 O 0.83333333333333 0.83333333333333 0.63857176898125 15.999 > 3 64 O 0.00000000000000 0.00000000000000 0.86142823101875 15.999 > 4 65 O 0.33333333333333 0.00000000000000 0.86142823101875 15.999 > 4 66 O 0.66666666666667 0.00000000000000 0.86142823101875 15.999 > 4 67 O 0.00000000000000 0.33333333333333 0.86142823101875 15.999 > 4 68 O 0.33333333333333 0.33333333333333 0.86142823101875 15.999 > 4 69 O 0.66666666666667 0.33333333333333 0.86142823101875 15.999 > 4 70 O 0.00000000000000 0.66666666666667 0.86142823101875 15.999 > 4 71 O 0.33333333333333 0.66666666666667 0.86142823101875 15.999 > 4 72 O 0.66666666666667 0.66666666666667 0.86142823101875 15.999 > 4 *73 Rb 0.16666666666667 0.16666666666667 0.15373654292917 85.468 > 5 74 Rb 0.50000000000000 0.16666666666667 0.15373654292917 85.468 > 5 75 Rb 0.83333333333333 0.16666666666667 0.15373654292917 85.468 > 5 76 Rb 0.16666666666667 0.50000000000000 0.15373654292917 85.468 > 5 77 Rb 0.50000000000000 0.50000000000000 0.15373654292917 85.468 > 5 78 Rb 0.83333333333333 0.50000000000000 0.15373654292917 85.468 > 5 79 Rb 0.16666666666667 0.83333333333333 0.15373654292917 85.468 > 5 80 Rb 0.50000000000000 0.83333333333333 0.15373654292917 85.468 > 5 81 Rb 0.83333333333333 0.83333333333333 0.15373654292917 85.468 > 5 82 Rb 0.00000000000000 0.00000000000000 0.34626345707083 85.468 > 6 83 Rb 0.33333333333333 0.00000000000000 0.34626345707083 85.468 > 6 84 Rb 0.66666666666667 0.00000000000000 0.34626345707083 85.468 > 6 85 Rb 0.00000000000000 0.33333333333333 0.34626345707083 85.468 > 6 86 Rb 0.33333333333333 0.33333333333333 0.34626345707083 85.468 > 6 87 Rb 0.66666666666667 0.33333333333333 0.34626345707083 85.468 > 6 88 Rb 0.00000000000000 0.66666666666667 0.34626345707083 85.468 > 6 89 Rb 0.33333333333333 0.66666666666667 0.34626345707083 85.468 > 6 90 Rb 0.66666666666667 0.66666666666667 0.34626345707083 85.468 > 6 91 Rb 0.00000000000000 0.00000000000000 0.65373654292917 85.468 > 5 92 Rb 0.33333333333333 0.00000000000000 0.65373654292917 85.468 > 5 93 Rb 0.66666666666667 0.00000000000000 0.65373654292917 85.468 > 5 94 Rb 0.00000000000000 0.33333333333333 0.65373654292917 85.468 > 5 95 Rb 0.33333333333333 0.33333333333333 0.65373654292917 85.468 > 5 96 Rb 0.66666666666667 0.33333333333333 0.65373654292917 85.468 > 5 97 Rb 0.00000000000000 0.66666666666667 0.65373654292917 85.468 > 5 98 Rb 0.33333333333333 0.66666666666667 0.65373654292917 85.468 > 5 99 Rb 0.66666666666667 0.66666666666667 0.65373654292917 85.468 > 5 100 Rb 0.16666666666667 0.16666666666667 0.84626345707083 85.468 > 6 101 Rb 0.50000000000000 0.16666666666667 0.84626345707083 85.468 > 6 102 Rb 0.83333333333333 0.16666666666667 0.84626345707083 85.468 > 6 103 Rb 0.16666666666667 0.50000000000000 0.84626345707083 85.468 > 6 104 Rb 0.50000000000000 0.50000000000000 0.84626345707083 85.468 > 6 105 Rb 0.83333333333333 0.50000000000000 0.84626345707083 85.468 > 6 106 Rb 0.16666666666667 0.83333333333333 0.84626345707083 85.468 > 6 107 Rb 0.50000000000000 0.83333333333333 0.84626345707083 85.468 > 6 108 Rb 0.83333333333333 0.83333333333333 0.84626345707083 85.468 > 6 *109 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 > 7 110 U 0.33333333333333 0.00000000000000 0.00000000000000 238.029 > 7 111 U 0.66666666666667 0.00000000000000 0.00000000000000 238.029 > 7 112 U 0.00000000000000 0.33333333333333 0.00000000000000 238.029 > 7 113 U 0.33333333333333 0.33333333333333 0.00000000000000 238.029 > 7 114 U 0.66666666666667 0.33333333333333 0.00000000000000 238.029 > 7 115 U 0.00000000000000 0.66666666666667 0.00000000000000 238.029 > 7 116 U 0.33333333333333 0.66666666666667 0.00000000000000 238.029 > 7 117 U 0.66666666666667 0.66666666666667 0.00000000000000 238.029 > 7 118 U 0.16666666666667 0.16666666666667 0.50000000000000 238.029 > 7 119 U 0.50000000000000 0.16666666666667 0.50000000000000 238.029 > 7 120 U 0.83333333333333 0.16666666666667 0.50000000000000 238.029 > 7 121 U 0.16666666666667 0.50000000000000 0.50000000000000 238.029 > 7 122 U 0.50000000000000 0.50000000000000 0.50000000000000 238.029 > 7 123 U 0.83333333333333 0.50000000000000 0.50000000000000 238.029 > 7 124 U 0.16666666666667 0.83333333333333 0.50000000000000 238.029 > 7 125 U 0.50000000000000 0.83333333333333 0.50000000000000 238.029 > 7 126 U 0.83333333333333 0.83333333333333 0.50000000000000 238.029 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2543510 0.0000000 0.0000000 0.0000000 4.2543510 0.0000000 0.0000000 0.0000000 3.2476394 -------------------------- Born effective charges -------------------------- 1 O -6.0937865 0.0000000 0.0000000 0.0000000 -1.0705047 0.0000000 0.0000000 0.0000000 -0.6826674 2 O -1.0705047 0.0000000 0.0000000 0.0000000 -6.0937865 0.0000000 0.0000000 0.0000000 -0.6826674 3 O -1.0953281 0.0000000 0.0000000 0.0000000 -1.0953281 0.0000000 0.0000000 0.0000000 -2.9545018 4 O -1.0953281 0.0000000 0.0000000 0.0000000 -1.0953281 0.0000000 0.0000000 0.0000000 -2.9545018 5 Rb 1.1980956 0.0000000 0.0000000 0.0000000 1.1980956 0.0000000 0.0000000 0.0000000 1.3624750 6 Rb 1.1980956 0.0000000 0.0000000 0.0000000 1.1980956 0.0000000 0.0000000 0.0000000 1.3624750 7 U 6.9587562 0.0000000 0.0000000 0.0000000 6.9587562 0.0000000 0.0000000 0.0000000 4.5493884 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 352 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 32 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (32, 32), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.270 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.278 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 352 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 32 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (32, 32), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 22:31:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:31:09]------------------------- 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): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.167010725000000 2.167010725000000 7.007028055000000 b 2.167010725000000 -2.167010725000000 7.007028055000000 c 2.167010725000000 2.167010725000000 -7.007028055000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 3 O 0.13857176898125 0.13857176898125 0.00000000000000 15.999 4 O 0.86142823101875 0.86142823101875 0.00000000000000 15.999 5 Rb 0.65373654292917 0.65373654292917 0.00000000000000 85.468 6 Rb 0.34626345707083 0.34626345707083 0.00000000000000 85.468 7 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.002064349999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.002064349999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.014056110000000 Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.00000000000000 15.999 > 10 11 O 0.33333333333333 0.16666666666667 0.00000000000000 15.999 > 10 12 O 0.66666666666667 0.16666666666667 0.00000000000000 15.999 > 10 13 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 10 14 O 0.33333333333333 0.50000000000000 0.00000000000000 15.999 > 10 15 O 0.66666666666667 0.50000000000000 0.00000000000000 15.999 > 10 16 O 0.00000000000000 0.83333333333333 0.00000000000000 15.999 > 10 17 O 0.33333333333333 0.83333333333333 0.00000000000000 15.999 > 10 18 O 0.66666666666667 0.83333333333333 0.00000000000000 15.999 > 10 19 O 0.00000000000000 0.00000000000000 0.13857176898125 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.13857176898125 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.13857176898125 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.13857176898125 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.13857176898125 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.13857176898125 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.13857176898125 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.13857176898125 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.13857176898125 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.36142823101875 15.999 > 28 29 O 0.50000000000000 0.16666666666667 0.36142823101875 15.999 > 28 30 O 0.83333333333333 0.16666666666667 0.36142823101875 15.999 > 28 31 O 0.16666666666667 0.50000000000000 0.36142823101875 15.999 > 28 32 O 0.50000000000000 0.50000000000000 0.36142823101875 15.999 > 28 33 O 0.83333333333333 0.50000000000000 0.36142823101875 15.999 > 28 34 O 0.16666666666667 0.83333333333333 0.36142823101875 15.999 > 28 35 O 0.50000000000000 0.83333333333333 0.36142823101875 15.999 > 28 36 O 0.83333333333333 0.83333333333333 0.36142823101875 15.999 > 28 37 O 0.00000000000000 0.16666666666667 0.50000000000000 15.999 > 1 38 O 0.33333333333333 0.16666666666667 0.50000000000000 15.999 > 1 39 O 0.66666666666667 0.16666666666667 0.50000000000000 15.999 > 1 40 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 41 O 0.33333333333333 0.50000000000000 0.50000000000000 15.999 > 1 42 O 0.66666666666667 0.50000000000000 0.50000000000000 15.999 > 1 43 O 0.00000000000000 0.83333333333333 0.50000000000000 15.999 > 1 44 O 0.33333333333333 0.83333333333333 0.50000000000000 15.999 > 1 45 O 0.66666666666667 0.83333333333333 0.50000000000000 15.999 > 1 46 O 0.16666666666667 0.00000000000000 0.50000000000000 15.999 > 10 47 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 10 48 O 0.83333333333333 0.00000000000000 0.50000000000000 15.999 > 10 49 O 0.16666666666667 0.33333333333333 0.50000000000000 15.999 > 10 50 O 0.50000000000000 0.33333333333333 0.50000000000000 15.999 > 10 51 O 0.83333333333333 0.33333333333333 0.50000000000000 15.999 > 10 52 O 0.16666666666667 0.66666666666667 0.50000000000000 15.999 > 10 53 O 0.50000000000000 0.66666666666667 0.50000000000000 15.999 > 10 54 O 0.83333333333333 0.66666666666667 0.50000000000000 15.999 > 10 55 O 0.16666666666667 0.16666666666667 0.63857176898125 15.999 > 19 56 O 0.50000000000000 0.16666666666667 0.63857176898125 15.999 > 19 57 O 0.83333333333333 0.16666666666667 0.63857176898125 15.999 > 19 58 O 0.16666666666667 0.50000000000000 0.63857176898125 15.999 > 19 59 O 0.50000000000000 0.50000000000000 0.63857176898125 15.999 > 19 60 O 0.83333333333333 0.50000000000000 0.63857176898125 15.999 > 19 61 O 0.16666666666667 0.83333333333333 0.63857176898125 15.999 > 19 62 O 0.50000000000000 0.83333333333333 0.63857176898125 15.999 > 19 63 O 0.83333333333333 0.83333333333333 0.63857176898125 15.999 > 19 64 O 0.00000000000000 0.00000000000000 0.86142823101875 15.999 > 28 65 O 0.33333333333333 0.00000000000000 0.86142823101875 15.999 > 28 66 O 0.66666666666667 0.00000000000000 0.86142823101875 15.999 > 28 67 O 0.00000000000000 0.33333333333333 0.86142823101875 15.999 > 28 68 O 0.33333333333333 0.33333333333333 0.86142823101875 15.999 > 28 69 O 0.66666666666667 0.33333333333333 0.86142823101875 15.999 > 28 70 O 0.00000000000000 0.66666666666667 0.86142823101875 15.999 > 28 71 O 0.33333333333333 0.66666666666667 0.86142823101875 15.999 > 28 72 O 0.66666666666667 0.66666666666667 0.86142823101875 15.999 > 28 73 Rb 0.16666666666667 0.16666666666667 0.15373654292917 85.468 > 73 74 Rb 0.50000000000000 0.16666666666667 0.15373654292917 85.468 > 73 75 Rb 0.83333333333333 0.16666666666667 0.15373654292917 85.468 > 73 76 Rb 0.16666666666667 0.50000000000000 0.15373654292917 85.468 > 73 77 Rb 0.50000000000000 0.50000000000000 0.15373654292917 85.468 > 73 78 Rb 0.83333333333333 0.50000000000000 0.15373654292917 85.468 > 73 79 Rb 0.16666666666667 0.83333333333333 0.15373654292917 85.468 > 73 80 Rb 0.50000000000000 0.83333333333333 0.15373654292917 85.468 > 73 81 Rb 0.83333333333333 0.83333333333333 0.15373654292917 85.468 > 73 82 Rb 0.00000000000000 0.00000000000000 0.34626345707083 85.468 > 82 83 Rb 0.33333333333333 0.00000000000000 0.34626345707083 85.468 > 82 84 Rb 0.66666666666667 0.00000000000000 0.34626345707083 85.468 > 82 85 Rb 0.00000000000000 0.33333333333333 0.34626345707083 85.468 > 82 86 Rb 0.33333333333333 0.33333333333333 0.34626345707083 85.468 > 82 87 Rb 0.66666666666667 0.33333333333333 0.34626345707083 85.468 > 82 88 Rb 0.00000000000000 0.66666666666667 0.34626345707083 85.468 > 82 89 Rb 0.33333333333333 0.66666666666667 0.34626345707083 85.468 > 82 90 Rb 0.66666666666667 0.66666666666667 0.34626345707083 85.468 > 82 91 Rb 0.00000000000000 0.00000000000000 0.65373654292917 85.468 > 73 92 Rb 0.33333333333333 0.00000000000000 0.65373654292917 85.468 > 73 93 Rb 0.66666666666667 0.00000000000000 0.65373654292917 85.468 > 73 94 Rb 0.00000000000000 0.33333333333333 0.65373654292917 85.468 > 73 95 Rb 0.33333333333333 0.33333333333333 0.65373654292917 85.468 > 73 96 Rb 0.66666666666667 0.33333333333333 0.65373654292917 85.468 > 73 97 Rb 0.00000000000000 0.66666666666667 0.65373654292917 85.468 > 73 98 Rb 0.33333333333333 0.66666666666667 0.65373654292917 85.468 > 73 99 Rb 0.66666666666667 0.66666666666667 0.65373654292917 85.468 > 73 100 Rb 0.16666666666667 0.16666666666667 0.84626345707083 85.468 > 82 101 Rb 0.50000000000000 0.16666666666667 0.84626345707083 85.468 > 82 102 Rb 0.83333333333333 0.16666666666667 0.84626345707083 85.468 > 82 103 Rb 0.16666666666667 0.50000000000000 0.84626345707083 85.468 > 82 104 Rb 0.50000000000000 0.50000000000000 0.84626345707083 85.468 > 82 105 Rb 0.83333333333333 0.50000000000000 0.84626345707083 85.468 > 82 106 Rb 0.16666666666667 0.83333333333333 0.84626345707083 85.468 > 82 107 Rb 0.50000000000000 0.83333333333333 0.84626345707083 85.468 > 82 108 Rb 0.83333333333333 0.83333333333333 0.84626345707083 85.468 > 82 109 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 > 109 110 U 0.33333333333333 0.00000000000000 0.00000000000000 238.029 > 109 111 U 0.66666666666667 0.00000000000000 0.00000000000000 238.029 > 109 112 U 0.00000000000000 0.33333333333333 0.00000000000000 238.029 > 109 113 U 0.33333333333333 0.33333333333333 0.00000000000000 238.029 > 109 114 U 0.66666666666667 0.33333333333333 0.00000000000000 238.029 > 109 115 U 0.00000000000000 0.66666666666667 0.00000000000000 238.029 > 109 116 U 0.33333333333333 0.66666666666667 0.00000000000000 238.029 > 109 117 U 0.66666666666667 0.66666666666667 0.00000000000000 238.029 > 109 118 U 0.16666666666667 0.16666666666667 0.50000000000000 238.029 > 109 119 U 0.50000000000000 0.16666666666667 0.50000000000000 238.029 > 109 120 U 0.83333333333333 0.16666666666667 0.50000000000000 238.029 > 109 121 U 0.16666666666667 0.50000000000000 0.50000000000000 238.029 > 109 122 U 0.50000000000000 0.50000000000000 0.50000000000000 238.029 > 109 123 U 0.83333333333333 0.50000000000000 0.50000000000000 238.029 > 109 124 U 0.16666666666667 0.83333333333333 0.50000000000000 238.029 > 109 125 U 0.50000000000000 0.83333333333333 0.50000000000000 238.029 > 109 126 U 0.83333333333333 0.83333333333333 0.50000000000000 238.029 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2543510 0.0000000 0.0000000 0.0000000 4.2543510 0.0000000 0.0000000 0.0000000 3.2476394 -------------------------- Born effective charges -------------------------- 1 O -6.0937865 0.0000000 0.0000000 0.0000000 -1.0705047 0.0000000 0.0000000 0.0000000 -0.6826674 2 O -1.0705047 0.0000000 0.0000000 0.0000000 -6.0937865 0.0000000 0.0000000 0.0000000 -0.6826674 3 O -1.0953281 0.0000000 0.0000000 0.0000000 -1.0953281 0.0000000 0.0000000 0.0000000 -2.9545018 4 O -1.0953281 0.0000000 0.0000000 0.0000000 -1.0953281 0.0000000 0.0000000 0.0000000 -2.9545018 5 Rb 1.1980956 0.0000000 0.0000000 0.0000000 1.1980956 0.0000000 0.0000000 0.0000000 1.3624750 6 Rb 1.1980956 0.0000000 0.0000000 0.0000000 1.1980956 0.0000000 0.0000000 0.0000000 1.3624750 7 U 6.9587562 0.0000000 0.0000000 0.0000000 6.9587562 0.0000000 0.0000000 0.0000000 4.5493884 ---------------------------------------------------------------------------- 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[ 19, 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[ 109, 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: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) 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 22:31:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:31:17]------------------------- 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): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.167010725000000 2.167010725000000 7.007028055000000 b 2.167010725000000 -2.167010725000000 7.007028055000000 c 2.167010725000000 2.167010725000000 -7.007028055000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 3 O 0.13857176898125 0.13857176898125 0.00000000000000 15.999 4 O 0.86142823101875 0.86142823101875 0.00000000000000 15.999 5 Rb 0.65373654292917 0.65373654292917 0.00000000000000 85.468 6 Rb 0.34626345707083 0.34626345707083 0.00000000000000 85.468 7 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.002064349999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.002064349999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.014056110000000 Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.16666666666667 0.00000000000000 15.999 > 10 11 O 0.33333333333333 0.16666666666667 0.00000000000000 15.999 > 10 12 O 0.66666666666667 0.16666666666667 0.00000000000000 15.999 > 10 13 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 10 14 O 0.33333333333333 0.50000000000000 0.00000000000000 15.999 > 10 15 O 0.66666666666667 0.50000000000000 0.00000000000000 15.999 > 10 16 O 0.00000000000000 0.83333333333333 0.00000000000000 15.999 > 10 17 O 0.33333333333333 0.83333333333333 0.00000000000000 15.999 > 10 18 O 0.66666666666667 0.83333333333333 0.00000000000000 15.999 > 10 19 O 0.00000000000000 0.00000000000000 0.13857176898125 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.13857176898125 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.13857176898125 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.13857176898125 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.13857176898125 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.13857176898125 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.13857176898125 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.13857176898125 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.13857176898125 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.36142823101875 15.999 > 28 29 O 0.50000000000000 0.16666666666667 0.36142823101875 15.999 > 28 30 O 0.83333333333333 0.16666666666667 0.36142823101875 15.999 > 28 31 O 0.16666666666667 0.50000000000000 0.36142823101875 15.999 > 28 32 O 0.50000000000000 0.50000000000000 0.36142823101875 15.999 > 28 33 O 0.83333333333333 0.50000000000000 0.36142823101875 15.999 > 28 34 O 0.16666666666667 0.83333333333333 0.36142823101875 15.999 > 28 35 O 0.50000000000000 0.83333333333333 0.36142823101875 15.999 > 28 36 O 0.83333333333333 0.83333333333333 0.36142823101875 15.999 > 28 37 O 0.00000000000000 0.16666666666667 0.50000000000000 15.999 > 1 38 O 0.33333333333333 0.16666666666667 0.50000000000000 15.999 > 1 39 O 0.66666666666667 0.16666666666667 0.50000000000000 15.999 > 1 40 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 41 O 0.33333333333333 0.50000000000000 0.50000000000000 15.999 > 1 42 O 0.66666666666667 0.50000000000000 0.50000000000000 15.999 > 1 43 O 0.00000000000000 0.83333333333333 0.50000000000000 15.999 > 1 44 O 0.33333333333333 0.83333333333333 0.50000000000000 15.999 > 1 45 O 0.66666666666667 0.83333333333333 0.50000000000000 15.999 > 1 46 O 0.16666666666667 0.00000000000000 0.50000000000000 15.999 > 10 47 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 10 48 O 0.83333333333333 0.00000000000000 0.50000000000000 15.999 > 10 49 O 0.16666666666667 0.33333333333333 0.50000000000000 15.999 > 10 50 O 0.50000000000000 0.33333333333333 0.50000000000000 15.999 > 10 51 O 0.83333333333333 0.33333333333333 0.50000000000000 15.999 > 10 52 O 0.16666666666667 0.66666666666667 0.50000000000000 15.999 > 10 53 O 0.50000000000000 0.66666666666667 0.50000000000000 15.999 > 10 54 O 0.83333333333333 0.66666666666667 0.50000000000000 15.999 > 10 55 O 0.16666666666667 0.16666666666667 0.63857176898125 15.999 > 19 56 O 0.50000000000000 0.16666666666667 0.63857176898125 15.999 > 19 57 O 0.83333333333333 0.16666666666667 0.63857176898125 15.999 > 19 58 O 0.16666666666667 0.50000000000000 0.63857176898125 15.999 > 19 59 O 0.50000000000000 0.50000000000000 0.63857176898125 15.999 > 19 60 O 0.83333333333333 0.50000000000000 0.63857176898125 15.999 > 19 61 O 0.16666666666667 0.83333333333333 0.63857176898125 15.999 > 19 62 O 0.50000000000000 0.83333333333333 0.63857176898125 15.999 > 19 63 O 0.83333333333333 0.83333333333333 0.63857176898125 15.999 > 19 64 O 0.00000000000000 0.00000000000000 0.86142823101875 15.999 > 28 65 O 0.33333333333333 0.00000000000000 0.86142823101875 15.999 > 28 66 O 0.66666666666667 0.00000000000000 0.86142823101875 15.999 > 28 67 O 0.00000000000000 0.33333333333333 0.86142823101875 15.999 > 28 68 O 0.33333333333333 0.33333333333333 0.86142823101875 15.999 > 28 69 O 0.66666666666667 0.33333333333333 0.86142823101875 15.999 > 28 70 O 0.00000000000000 0.66666666666667 0.86142823101875 15.999 > 28 71 O 0.33333333333333 0.66666666666667 0.86142823101875 15.999 > 28 72 O 0.66666666666667 0.66666666666667 0.86142823101875 15.999 > 28 73 Rb 0.16666666666667 0.16666666666667 0.15373654292917 85.468 > 73 74 Rb 0.50000000000000 0.16666666666667 0.15373654292917 85.468 > 73 75 Rb 0.83333333333333 0.16666666666667 0.15373654292917 85.468 > 73 76 Rb 0.16666666666667 0.50000000000000 0.15373654292917 85.468 > 73 77 Rb 0.50000000000000 0.50000000000000 0.15373654292917 85.468 > 73 78 Rb 0.83333333333333 0.50000000000000 0.15373654292917 85.468 > 73 79 Rb 0.16666666666667 0.83333333333333 0.15373654292917 85.468 > 73 80 Rb 0.50000000000000 0.83333333333333 0.15373654292917 85.468 > 73 81 Rb 0.83333333333333 0.83333333333333 0.15373654292917 85.468 > 73 82 Rb 0.00000000000000 0.00000000000000 0.34626345707083 85.468 > 82 83 Rb 0.33333333333333 0.00000000000000 0.34626345707083 85.468 > 82 84 Rb 0.66666666666667 0.00000000000000 0.34626345707083 85.468 > 82 85 Rb 0.00000000000000 0.33333333333333 0.34626345707083 85.468 > 82 86 Rb 0.33333333333333 0.33333333333333 0.34626345707083 85.468 > 82 87 Rb 0.66666666666667 0.33333333333333 0.34626345707083 85.468 > 82 88 Rb 0.00000000000000 0.66666666666667 0.34626345707083 85.468 > 82 89 Rb 0.33333333333333 0.66666666666667 0.34626345707083 85.468 > 82 90 Rb 0.66666666666667 0.66666666666667 0.34626345707083 85.468 > 82 91 Rb 0.00000000000000 0.00000000000000 0.65373654292917 85.468 > 73 92 Rb 0.33333333333333 0.00000000000000 0.65373654292917 85.468 > 73 93 Rb 0.66666666666667 0.00000000000000 0.65373654292917 85.468 > 73 94 Rb 0.00000000000000 0.33333333333333 0.65373654292917 85.468 > 73 95 Rb 0.33333333333333 0.33333333333333 0.65373654292917 85.468 > 73 96 Rb 0.66666666666667 0.33333333333333 0.65373654292917 85.468 > 73 97 Rb 0.00000000000000 0.66666666666667 0.65373654292917 85.468 > 73 98 Rb 0.33333333333333 0.66666666666667 0.65373654292917 85.468 > 73 99 Rb 0.66666666666667 0.66666666666667 0.65373654292917 85.468 > 73 100 Rb 0.16666666666667 0.16666666666667 0.84626345707083 85.468 > 82 101 Rb 0.50000000000000 0.16666666666667 0.84626345707083 85.468 > 82 102 Rb 0.83333333333333 0.16666666666667 0.84626345707083 85.468 > 82 103 Rb 0.16666666666667 0.50000000000000 0.84626345707083 85.468 > 82 104 Rb 0.50000000000000 0.50000000000000 0.84626345707083 85.468 > 82 105 Rb 0.83333333333333 0.50000000000000 0.84626345707083 85.468 > 82 106 Rb 0.16666666666667 0.83333333333333 0.84626345707083 85.468 > 82 107 Rb 0.50000000000000 0.83333333333333 0.84626345707083 85.468 > 82 108 Rb 0.83333333333333 0.83333333333333 0.84626345707083 85.468 > 82 109 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 > 109 110 U 0.33333333333333 0.00000000000000 0.00000000000000 238.029 > 109 111 U 0.66666666666667 0.00000000000000 0.00000000000000 238.029 > 109 112 U 0.00000000000000 0.33333333333333 0.00000000000000 238.029 > 109 113 U 0.33333333333333 0.33333333333333 0.00000000000000 238.029 > 109 114 U 0.66666666666667 0.33333333333333 0.00000000000000 238.029 > 109 115 U 0.00000000000000 0.66666666666667 0.00000000000000 238.029 > 109 116 U 0.33333333333333 0.66666666666667 0.00000000000000 238.029 > 109 117 U 0.66666666666667 0.66666666666667 0.00000000000000 238.029 > 109 118 U 0.16666666666667 0.16666666666667 0.50000000000000 238.029 > 109 119 U 0.50000000000000 0.16666666666667 0.50000000000000 238.029 > 109 120 U 0.83333333333333 0.16666666666667 0.50000000000000 238.029 > 109 121 U 0.16666666666667 0.50000000000000 0.50000000000000 238.029 > 109 122 U 0.50000000000000 0.50000000000000 0.50000000000000 238.029 > 109 123 U 0.83333333333333 0.50000000000000 0.50000000000000 238.029 > 109 124 U 0.16666666666667 0.83333333333333 0.50000000000000 238.029 > 109 125 U 0.50000000000000 0.83333333333333 0.50000000000000 238.029 > 109 126 U 0.83333333333333 0.83333333333333 0.50000000000000 238.029 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2543510 0.0000000 0.0000000 0.0000000 4.2543510 0.0000000 0.0000000 0.0000000 3.2476394 -------------------------- Born effective charges -------------------------- 1 O -6.0937865 0.0000000 0.0000000 0.0000000 -1.0705047 0.0000000 0.0000000 0.0000000 -0.6826674 2 O -1.0705047 0.0000000 0.0000000 0.0000000 -6.0937865 0.0000000 0.0000000 0.0000000 -0.6826674 3 O -1.0953281 0.0000000 0.0000000 0.0000000 -1.0953281 0.0000000 0.0000000 0.0000000 -2.9545018 4 O -1.0953281 0.0000000 0.0000000 0.0000000 -1.0953281 0.0000000 0.0000000 0.0000000 -2.9545018 5 Rb 1.1980956 0.0000000 0.0000000 0.0000000 1.1980956 0.0000000 0.0000000 0.0000000 1.3624750 6 Rb 1.1980956 0.0000000 0.0000000 0.0000000 1.1980956 0.0000000 0.0000000 0.0000000 1.3624750 7 U 6.9587562 0.0000000 0.0000000 0.0000000 6.9587562 0.0000000 0.0000000 0.0000000 4.5493884 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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: [ 4 12 24 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 4 4 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: 0.82, Number of G-points: 287, Lambda: 0.17 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 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 2.331 ( 0.000 0.000 0.000) 0.000 2.331 ( 0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 3.175 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 6.094 ( 0.000 0.000 0.000) 0.000 6.094 ( 0.000 0.000 0.000) 0.000 6.493 ( 0.000 0.000 0.000) 0.000 6.493 ( 0.000 0.000 0.000) 0.000 7.328 ( 0.000 0.000 0.000) 0.000 7.328 ( 0.000 0.000 0.000) 0.000 7.496 ( 0.000 0.000 0.000) 0.000 8.857 ( 0.000 0.000 0.000) 0.000 13.129 ( 0.000 0.000 0.000) 0.000 13.129 ( 0.000 0.000 0.000) 0.000 19.970 ( 0.000 0.000 0.000) 0.000 20.361 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 18.796 -0.000 6.759) 19.974 1.322 ( 19.300 0.000 2.557) 19.469 2.223 ( 16.061 0.000 1.284) 16.113 2.257 ( -1.087 0.000 -2.616) 2.833 2.377 ( 2.339 -0.000 2.315) 3.291 2.583 ( -3.203 -0.000 1.047) 3.369 2.821 ( -0.990 -0.000 2.099) 2.321 3.220 ( 0.294 0.000 -2.373) 2.392 4.080 ( 25.515 0.000 -2.927) 25.682 4.848 ( -35.530 -0.000 0.037) 35.530 6.271 ( 4.830 0.000 0.454) 4.851 6.374 ( 6.893 0.000 0.771) 6.936 6.499 ( 0.380 0.000 -0.629) 0.735 7.297 ( -1.172 -0.000 0.131) 1.180 7.992 ( 3.263 0.000 -0.213) 3.270 8.746 ( 16.212 0.000 -1.806) 16.313 9.447 ( 15.233 0.000 -0.901) 15.260 13.179 ( 1.422 0.000 0.000) 1.422 16.410 ( -22.653 0.000 -59.825) 63.970 20.233 ( -13.983 -0.000 35.966) 38.588 21.749 ( 13.173 0.000 3.021) 13.515 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( -0.000 -0.000 0.000) 0.000 2.174 ( -0.000 -0.000 0.000) 0.000 2.195 ( -0.000 -0.000 -0.000) 0.000 2.253 ( 0.000 -0.000 0.000) 0.000 2.443 ( -0.000 0.000 -0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.951 ( -0.000 -0.000 0.000) 0.000 3.243 ( 0.000 -0.000 0.000) 0.000 3.319 ( -0.000 -0.000 0.000) 0.000 4.911 ( 0.000 -0.000 0.000) 0.000 6.458 ( 0.000 -0.000 0.000) 0.000 6.512 ( 0.000 -0.000 0.000) 0.000 6.623 ( 0.000 -0.000 0.000) 0.000 7.240 ( 0.000 -0.000 0.000) 0.000 8.047 ( 0.000 -0.000 0.000) 0.000 9.431 ( 0.000 -0.000 0.000) 0.000 9.933 ( 0.000 -0.000 0.000) 0.000 13.233 ( 0.000 -0.000 0.000) 0.000 15.036 ( 0.000 -0.000 0.000) 0.000 20.196 ( 0.000 -0.000 0.000) 0.000 22.051 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 5 (4/126) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 11.298 11.298 0.000) 15.977 0.880 ( 20.209 20.209 0.000) 28.580 1.204 ( 29.518 29.518 0.000) 41.744 2.299 ( -1.349 -1.349 0.000) 1.907 2.368 ( 1.860 1.860 0.000) 2.631 2.745 ( -4.228 -4.228 0.000) 5.979 2.796 ( 7.796 7.796 0.000) 11.025 3.193 ( 0.697 0.697 0.000) 0.985 3.381 ( 6.623 6.623 0.000) 9.366 5.988 ( -5.641 -5.641 0.000) 7.978 6.060 ( -17.719 -17.719 0.000) 25.059 6.300 ( -9.359 -9.359 0.000) 13.236 6.305 ( 10.157 10.157 0.000) 14.364 7.337 ( 0.669 0.669 0.000) 0.946 7.851 ( 13.757 13.757 0.000) 19.455 8.395 ( 5.249 5.249 0.000) 7.424 8.994 ( 6.212 6.212 0.000) 8.785 12.907 ( -11.459 -11.459 0.000) 16.206 18.566 ( -28.487 -28.487 0.000) 40.286 19.914 ( -2.587 -2.587 0.000) 3.659 21.098 ( 24.350 24.350 0.000) 34.436 ======================= Grid point 6 (5/126) ======================= q-point: ( 0.00 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 21.008 1.971 0.984) 21.123 1.799 ( 14.043 9.532 2.724) 17.190 2.250 ( 0.204 1.454 -0.908) 1.727 2.395 ( 0.549 3.365 -1.898) 3.902 2.447 ( -0.432 -1.031 2.511) 2.749 2.686 ( 7.161 13.355 2.625) 15.380 2.881 ( -3.445 9.274 0.301) 9.898 3.209 ( -0.294 -1.097 -2.393) 2.649 4.170 ( -31.823 -1.499 -0.285) 31.860 4.501 ( 18.396 -3.496 -1.575) 18.791 5.910 ( 1.706 -26.679 0.536) 26.739 6.234 ( 0.139 -24.787 -0.273) 24.789 6.898 ( 8.429 21.205 0.240) 22.820 7.332 ( -1.142 6.143 0.290) 6.254 8.228 ( 0.881 17.301 -0.234) 17.325 9.065 ( 14.642 0.801 0.292) 14.667 9.682 ( 11.250 -3.019 -1.021) 11.693 12.733 ( -0.501 -43.959 -0.451) 43.964 16.010 ( -25.459 6.555 -31.473) 41.008 20.041 ( -3.724 -1.669 20.929) 21.324 22.072 ( 5.643 13.001 1.698) 14.274 ======================= Grid point 7 (6/126) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( -15.929 1.348 1.460) 16.053 2.084 ( -9.469 5.488 -2.279) 11.179 2.235 ( 0.057 3.784 1.154) 3.957 2.374 ( 0.873 1.112 0.973) 1.716 2.472 ( -0.893 4.469 -2.787) 5.342 2.734 ( 5.150 15.463 0.127) 16.299 2.931 ( -4.016 2.676 -3.256) 5.822 3.163 ( -1.416 -0.035 2.152) 2.576 3.619 ( 24.475 -1.800 -0.001) 24.541 4.742 ( -9.783 -6.718 1.626) 11.979 5.953 ( -1.567 -27.728 -0.382) 27.775 6.233 ( -0.193 -24.671 0.168) 24.672 7.038 ( -5.496 23.399 -0.133) 24.036 7.307 ( 1.799 6.327 -0.218) 6.582 8.233 ( -0.207 16.771 0.168) 16.773 9.316 ( -9.968 -0.854 0.295) 10.008 9.836 ( -6.029 -3.698 0.222) 7.077 12.714 ( 0.254 -47.315 0.618) 47.320 15.245 ( 5.400 11.273 17.746) 21.706 20.246 ( 6.846 -2.114 -11.722) 13.738 22.163 ( -1.142 11.851 -1.327) 11.980 ======================= Grid point 8 (7/126) ======================= q-point: ( 0.00 -0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( -12.550 4.906 -14.326) 19.667 1.224 ( -14.658 21.225 -3.990) 26.101 1.863 ( -27.904 10.911 -2.990) 30.110 2.285 ( 0.414 0.460 -0.562) 0.836 2.372 ( -1.845 2.502 2.511) 3.996 2.651 ( 3.465 0.193 -1.194) 3.670 2.936 ( -3.111 11.822 -0.920) 12.259 3.211 ( 0.833 -1.198 0.391) 1.511 3.605 ( -20.127 -0.010 3.374) 20.407 5.500 ( 33.678 -4.205 1.024) 33.955 5.919 ( 2.790 -14.593 -1.010) 14.891 6.234 ( 0.561 -22.017 0.560) 22.032 6.516 ( -10.674 15.058 -0.718) 18.471 7.349 ( -0.147 2.927 -0.443) 2.964 8.079 ( -8.890 16.029 0.175) 18.330 8.497 ( -13.054 4.963 5.425) 14.983 9.170 ( -12.193 1.837 0.586) 12.344 12.782 ( 3.303 -29.805 -0.050) 29.987 16.798 ( 5.548 7.839 86.644) 87.174 20.489 ( 17.916 -9.071 -43.699) 48.092 21.629 ( -14.562 14.703 -7.548) 22.027 ======================= Grid point 9 (8/126) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 13.130 13.130 0.000) 18.569 1.499 ( 12.076 12.076 0.000) 17.078 2.169 ( 18.380 18.380 0.000) 25.994 2.257 ( -0.540 -0.540 0.000) 0.764 2.463 ( 2.903 2.903 0.000) 4.105 2.622 ( -0.765 -0.765 0.000) 1.082 3.204 ( -0.381 -0.381 0.000) 0.539 3.217 ( 13.101 13.101 0.000) 18.527 3.707 ( 10.744 10.744 0.000) 15.194 5.313 ( -20.279 -20.279 0.000) 28.678 5.652 ( -11.683 -11.683 0.000) 16.522 5.832 ( -14.434 -14.434 0.000) 20.413 6.798 ( 14.377 14.377 0.000) 20.332 7.401 ( 2.844 2.844 0.000) 4.022 8.379 ( 12.970 12.970 0.000) 18.343 8.667 ( 8.403 8.403 0.000) 11.884 9.250 ( 6.133 6.133 0.000) 8.673 12.254 ( -22.363 -22.363 0.000) 31.627 17.498 ( -26.236 -26.236 0.000) 37.104 19.814 ( -1.987 -1.987 0.000) 2.810 21.928 ( 18.098 18.098 0.000) 25.594 ======================= Grid point 10 (9/126) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( 15.414 3.077 -1.312) 15.773 2.102 ( 7.658 1.990 2.845) 8.408 2.309 ( 1.637 2.173 -1.109) 2.938 2.446 ( -0.281 3.243 2.699) 4.228 2.462 ( -0.230 3.199 -0.148) 3.211 2.898 ( -0.654 1.474 -0.665) 1.744 3.142 ( 1.076 -1.077 -1.909) 2.441 3.352 ( 1.126 33.276 1.109) 33.314 3.588 ( -23.383 -2.370 -0.937) 23.521 4.532 ( 2.130 -17.370 -0.540) 17.508 5.488 ( 4.022 -18.997 -0.058) 19.419 5.655 ( -0.102 -33.304 0.404) 33.306 7.375 ( 4.238 11.832 -0.154) 12.569 7.525 ( 1.290 16.317 0.442) 16.373 8.591 ( -0.385 18.596 -0.178) 18.601 9.292 ( 7.725 -0.308 1.034) 7.800 9.746 ( 5.251 -6.715 -0.815) 8.563 11.623 ( -3.930 -63.346 -0.343) 63.468 15.674 ( -18.555 2.671 -12.291) 22.416 20.015 ( 3.617 -1.658 8.314) 9.218 22.424 ( 1.601 15.760 0.724) 15.857 ======================= Grid point 11 (10/126) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( -14.790 6.246 -3.237) 16.378 2.011 ( -8.520 4.882 -4.959) 11.001 2.287 ( -1.615 2.525 -0.246) 3.007 2.426 ( -0.765 5.070 4.054) 6.537 2.502 ( -0.268 0.380 -4.648) 4.671 2.892 ( -2.122 1.489 -2.311) 3.473 3.036 ( -1.784 3.057 5.746) 6.749 3.360 ( -0.611 25.275 -0.618) 25.289 4.104 ( 30.153 -4.674 1.111) 30.533 4.371 ( -12.982 -5.249 2.493) 14.223 5.439 ( -0.308 -22.844 -0.869) 22.863 5.677 ( 1.205 -31.142 -0.834) 31.176 7.246 ( -8.467 15.285 0.330) 17.477 7.514 ( -1.434 10.699 -1.097) 10.850 8.585 ( -0.747 18.805 0.430) 18.825 9.082 ( -13.571 2.208 1.659) 13.850 9.592 ( -9.411 -4.816 0.158) 10.573 11.727 ( 7.949 -55.169 0.408) 55.740 15.533 ( 7.183 4.257 30.217) 31.349 20.347 ( 10.694 -5.909 -18.971) 22.565 22.397 ( -4.223 15.662 -1.723) 16.312 ======================= Grid point 13 (11/126) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 13.832 13.832 0.000) 19.561 1.849 ( 6.733 6.733 0.000) 9.522 2.270 ( 1.208 1.208 0.000) 1.709 2.428 ( 0.343 0.343 0.000) 0.485 2.579 ( 2.951 2.951 0.000) 4.173 2.833 ( 6.971 6.971 0.000) 9.858 3.153 ( -2.314 -2.314 0.000) 3.272 3.680 ( 8.792 8.792 0.000) 12.434 4.217 ( 14.988 14.988 0.000) 21.196 4.543 ( -19.344 -19.344 0.000) 27.357 5.143 ( -13.243 -13.243 0.000) 18.728 5.218 ( -17.214 -17.214 0.000) 24.345 7.339 ( 13.168 13.168 0.000) 18.623 7.559 ( 5.299 5.299 0.000) 7.494 8.821 ( 9.875 9.875 0.000) 13.965 8.994 ( 7.998 7.998 0.000) 11.311 9.417 ( 2.279 2.279 0.000) 3.223 11.203 ( -31.897 -31.897 0.000) 45.110 16.582 ( -21.118 -21.118 0.000) 29.866 19.790 ( 0.764 0.764 0.000) 1.081 22.483 ( 11.031 11.031 0.000) 15.600 ======================= Grid point 14 (12/126) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 1.502 3.936 -1.950) 4.643 2.239 ( 2.641 1.823 2.050) 3.808 2.401 ( -1.625 4.638 -1.962) 5.292 2.478 ( -3.099 4.785 0.645) 5.738 2.566 ( 5.793 0.605 2.955) 6.531 2.865 ( -3.042 -0.535 -3.198) 4.446 3.132 ( 6.125 -3.820 1.445) 7.361 3.233 ( -7.973 -2.468 -0.541) 8.364 4.013 ( -1.537 -29.818 0.061) 29.857 4.063 ( 1.402 33.832 0.143) 33.861 4.978 ( 1.038 -34.891 -0.687) 34.913 5.327 ( -0.048 -7.578 0.419) 7.590 7.613 ( -0.128 11.855 0.175) 11.857 7.867 ( 0.431 13.442 -0.155) 13.450 8.907 ( -0.296 14.850 0.025) 14.853 9.349 ( -0.496 -0.303 1.321) 1.443 9.646 ( 0.063 -8.274 -0.547) 8.292 10.296 ( -0.264 -65.630 -0.043) 65.631 15.418 ( -10.196 -0.030 -0.585) 10.213 20.079 ( 6.761 -2.996 0.192) 7.398 22.719 ( 0.582 12.227 -0.002) 12.241 ======================= Grid point 15 (13/126) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( -10.691 10.691 -6.314) 16.385 1.968 ( -6.093 6.093 -6.171) 10.598 2.291 ( -2.277 2.277 -0.803) 3.319 2.483 ( -3.611 3.611 5.197) 7.287 2.501 ( -0.074 0.074 -4.296) 4.298 2.886 ( -3.161 3.161 -2.741) 5.243 3.027 ( 0.996 -0.996 6.273) 6.429 3.681 ( -8.657 8.657 -0.031) 12.243 4.152 ( -16.085 16.085 3.320) 22.988 4.451 ( 20.114 -20.114 3.809) 28.700 5.180 ( 13.064 -13.064 -1.412) 18.529 5.286 ( 16.342 -16.342 -3.315) 23.347 7.324 ( -12.655 12.655 0.728) 17.911 7.599 ( -5.554 5.554 -1.760) 8.049 8.808 ( -9.703 9.703 0.592) 13.735 8.959 ( -9.257 9.257 2.750) 13.378 9.404 ( -2.624 2.624 0.003) 3.711 11.216 ( 32.217 -32.217 -0.549) 45.565 15.648 ( 3.700 -3.700 34.896) 35.286 20.398 ( 9.901 -9.901 -21.147) 25.362 22.521 ( -10.604 10.604 -1.554) 15.076 ======================= Grid point 17 (14/126) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 12.957 12.957 0.000) 18.324 2.050 ( 3.958 3.958 0.000) 5.598 2.337 ( 2.004 2.004 0.000) 2.834 2.462 ( 1.853 1.853 0.000) 2.621 2.679 ( 2.087 2.087 0.000) 2.951 2.973 ( 0.806 0.806 0.000) 1.140 3.031 ( -3.861 -3.861 0.000) 5.460 3.683 ( -9.900 -9.900 0.000) 14.000 3.860 ( -15.660 -15.660 0.000) 22.147 4.534 ( -17.831 -17.831 0.000) 25.217 4.755 ( 11.804 11.804 0.000) 16.694 4.847 ( -0.233 -0.233 0.000) 0.329 7.788 ( 6.190 6.190 0.000) 8.754 7.789 ( 10.148 10.148 0.000) 14.351 9.132 ( 6.254 6.254 0.000) 8.845 9.245 ( 4.784 4.784 0.000) 6.766 9.430 ( -1.206 -1.206 0.000) 1.705 9.864 ( -36.371 -36.371 0.000) 51.437 15.893 ( -14.517 -14.517 0.000) 20.531 19.857 ( 2.318 2.318 0.000) 3.277 22.804 ( 5.995 5.995 0.000) 8.478 ======================= Grid point 18 (15/126) ======================= q-point: ( 0.00 -0.75 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( -3.478 7.023 -2.998) 8.391 2.292 ( 0.664 0.214 -1.026) 1.241 2.348 ( -9.155 4.528 -0.956) 10.258 2.561 ( -0.275 4.577 3.293) 5.645 2.639 ( 1.369 0.008 1.283) 1.876 2.781 ( -3.229 -0.916 -2.702) 4.309 3.098 ( -2.457 -0.419 0.078) 2.493 3.299 ( 17.825 -8.620 3.643) 20.132 3.521 ( 6.920 -21.854 -0.072) 22.924 4.431 ( 8.419 -27.293 -2.492) 28.671 4.679 ( 3.980 23.289 0.423) 23.630 5.112 ( -10.830 -4.990 0.079) 11.925 7.835 ( -1.901 12.273 0.545) 12.432 7.998 ( -6.586 5.829 -0.692) 8.823 9.147 ( -0.108 9.746 0.397) 9.754 9.298 ( 5.339 -16.140 1.591) 17.074 9.330 ( 9.804 -29.856 -0.104) 31.425 9.472 ( -2.209 -6.391 -0.380) 6.772 15.288 ( -3.809 0.461 5.113) 6.393 20.134 ( 6.764 -5.161 -3.445) 9.179 22.894 ( -1.422 6.287 -0.283) 6.452 ======================= Grid point 21 (16/126) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( 2.234 2.234 0.000) 3.159 2.333 ( 5.360 5.360 0.000) 7.581 2.437 ( 5.386 5.386 0.000) 7.617 2.567 ( 3.308 3.308 0.000) 4.678 2.727 ( 0.365 0.365 0.000) 0.516 2.889 ( -2.716 -2.716 0.000) 3.841 2.938 ( -2.160 -2.160 0.000) 3.055 3.150 ( -13.888 -13.888 0.000) 19.641 3.384 ( -8.493 -8.493 0.000) 12.012 3.902 ( -14.051 -14.051 0.000) 19.872 4.981 ( 4.730 4.730 0.000) 6.689 5.085 ( 5.364 5.364 0.000) 7.586 7.991 ( 3.566 3.566 0.000) 5.043 8.112 ( 6.354 6.354 0.000) 8.985 8.581 ( -27.027 -27.027 0.000) 38.222 9.306 ( 2.896 2.896 0.000) 4.096 9.360 ( 1.389 1.389 0.000) 1.964 9.362 ( -1.829 -1.829 0.000) 2.586 15.474 ( -7.220 -7.220 0.000) 10.211 19.938 ( 1.646 1.646 0.000) 2.328 22.966 ( 2.647 2.647 0.000) 3.744 ======================= Grid point 25 (17/126) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( 0.000 0.000 0.000) 0.000 2.383 ( 0.000 0.000 0.000) 0.000 2.602 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.725 ( 0.000 0.000 0.000) 0.000 2.843 ( 0.000 0.000 0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 2.869 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.583 ( -0.000 -0.000 0.000) 0.000 5.092 ( -0.000 -0.000 0.000) 0.000 5.184 ( 0.000 0.000 0.000) 0.000 7.932 ( 0.000 0.000 0.000) 0.000 8.141 ( -0.000 -0.000 0.000) 0.000 8.242 ( 0.000 0.000 0.000) 0.000 9.322 ( 0.000 0.000 0.000) 0.000 9.361 ( 0.000 0.000 0.000) 0.000 9.380 ( 0.000 0.000 0.000) 0.000 15.336 ( 0.000 0.000 0.000) 0.000 19.971 ( 0.000 0.000 0.000) 0.000 23.016 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 51 (18/126) ======================= q-point: ( 0.04 -0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( -15.999 -0.000 0.000) 15.999 0.457 ( -23.431 -0.000 0.000) 23.431 0.960 ( -46.360 -0.000 0.000) 46.360 2.325 ( 0.603 0.000 -0.000) 0.603 2.337 ( -0.562 -0.000 0.000) 0.562 2.639 ( 0.768 0.000 -0.000) 0.768 2.851 ( 0.788 0.000 -0.000) 0.788 3.186 ( -1.120 -0.000 0.000) 1.120 3.329 ( -10.766 -0.000 0.000) 10.766 6.116 ( -2.297 -0.000 0.000) 2.297 6.134 ( -3.815 -0.000 0.000) 3.815 6.168 ( 28.403 0.000 -0.000) 28.403 6.495 ( -0.172 -0.000 0.000) 0.172 7.325 ( 0.359 0.000 -0.000) 0.359 7.676 ( -13.428 -0.000 0.000) 13.428 8.346 ( -5.751 -0.000 0.000) 5.751 8.936 ( -8.148 -0.000 0.000) 8.148 13.135 ( -0.666 -0.000 0.000) 0.666 18.826 ( 43.399 0.000 -0.000) 43.399 19.940 ( 2.946 0.000 -0.000) 2.946 20.800 ( -31.359 -0.000 0.000) 31.359 ======================= Grid point 52 (19/126) ======================= q-point: ( 0.04 0.21 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 12.854 -0.000 15.738) 20.320 0.932 ( 21.025 0.000 3.932) 21.390 1.769 ( 31.103 0.000 4.623) 31.444 2.276 ( -0.797 0.000 -3.365) 3.458 2.351 ( 0.993 0.000 0.130) 1.001 2.632 ( -1.943 -0.000 1.596) 2.514 2.833 ( 0.226 -0.000 0.899) 0.927 3.224 ( -1.337 -0.000 0.497) 1.426 3.611 ( 21.267 0.000 -3.381) 21.534 5.534 ( -35.097 -0.000 -0.512) 35.101 6.184 ( 4.008 0.000 0.621) 4.056 6.245 ( 6.202 0.000 1.039) 6.289 6.491 ( 0.359 0.000 -0.834) 0.908 7.316 ( -0.781 -0.000 0.175) 0.801 7.889 ( 8.044 0.000 -0.177) 8.046 8.450 ( 14.753 0.000 -6.407) 16.084 9.155 ( 14.091 0.000 -0.500) 14.100 13.153 ( 1.188 0.000 -0.003) 1.188 16.653 ( 3.562 0.000 -99.774) 99.838 20.580 ( -18.965 -0.000 42.589) 46.621 21.476 ( 9.932 -0.000 13.754) 16.966 ======================= Grid point 53 (20/126) ======================= q-point: ( 0.04 0.46 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( 16.820 0.000 -2.427) 16.995 1.988 ( 12.884 0.000 1.825) 13.012 2.192 ( -0.083 0.000 -1.275) 1.278 2.385 ( 3.056 0.000 -0.664) 3.127 2.390 ( -7.491 -0.000 -0.307) 7.498 2.603 ( -3.418 -0.000 4.738) 5.842 2.919 ( 3.036 -0.000 3.120) 4.353 3.167 ( 1.898 0.000 -2.820) 3.399 3.636 ( -24.685 -0.000 0.364) 24.688 4.802 ( 11.223 0.000 -1.753) 11.359 6.435 ( 2.428 0.000 0.238) 2.440 6.506 ( 0.482 0.000 -0.334) 0.587 6.593 ( 3.054 0.000 0.339) 3.073 7.250 ( -0.975 -0.000 0.064) 0.977 8.043 ( 0.420 0.000 -0.090) 0.430 9.326 ( 10.524 0.000 -0.215) 10.526 9.872 ( 6.300 0.000 -0.267) 6.306 13.226 ( 0.753 0.000 0.003) 0.753 15.094 ( -5.677 0.000 -19.366) 20.180 20.267 ( -7.374 -0.000 12.286) 14.329 22.040 ( 1.417 -0.000 1.460) 2.034 ======================= Grid point 54 (21/126) ======================= q-point: ( 0.04 -0.29 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( -21.988 -0.000 -0.796) 22.003 1.669 ( -16.687 -0.000 -1.732) 16.776 2.235 ( 1.261 -0.000 1.682) 2.102 2.362 ( -1.918 -0.000 1.589) 2.490 2.491 ( -6.161 0.000 -4.841) 7.835 2.507 ( 4.810 0.000 -0.400) 4.826 2.814 ( -0.861 0.000 -2.282) 2.439 3.222 ( 0.228 -0.000 2.876) 2.885 4.185 ( 31.932 0.000 0.037) 31.932 4.535 ( -19.679 -0.000 1.636) 19.747 6.362 ( -4.450 -0.000 -0.229) 4.456 6.498 ( -5.758 -0.000 -0.514) 5.781 6.505 ( -0.269 -0.000 0.349) 0.441 7.272 ( 1.318 0.000 -0.080) 1.321 8.032 ( -1.166 -0.000 0.176) 1.179 9.058 ( -15.513 -0.000 -0.374) 15.517 9.712 ( -11.852 -0.000 1.110) 11.904 13.205 ( -1.274 -0.000 -0.002) 1.274 15.916 ( 26.826 -0.000 34.229) 43.488 20.057 ( 4.467 0.000 -22.193) 22.638 21.935 ( -6.432 0.000 -1.900) 6.707 ======================= Grid point 56 (22/126) ======================= q-point: ( 0.04 0.21 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 18.006 3.538 6.676) 19.527 1.514 ( 15.286 14.857 3.134) 21.545 2.222 ( 5.734 1.105 -2.411) 6.317 2.330 ( 7.731 5.834 2.371) 9.971 2.403 ( 2.013 2.833 0.363) 3.495 2.606 ( -0.323 2.735 2.081) 3.452 2.939 ( -1.983 12.737 0.425) 12.898 3.209 ( 0.231 -0.982 -2.253) 2.468 4.064 ( 25.101 -1.475 -2.772) 25.296 4.828 ( -35.157 -2.136 -0.334) 35.223 5.893 ( -0.106 -22.190 0.793) 22.205 6.231 ( 0.084 -24.097 -0.436) 24.101 6.718 ( 10.114 18.723 0.425) 21.284 7.346 ( -0.410 4.795 0.394) 4.829 8.191 ( 3.334 17.367 -0.254) 17.686 8.771 ( 15.227 2.649 -1.710) 15.550 9.433 ( 14.115 -1.320 -0.864) 14.203 12.746 ( -0.989 -38.923 -0.274) 38.937 16.490 ( -22.884 4.633 -54.091) 58.915 20.190 ( -11.885 -4.138 33.676) 35.950 21.905 ( 12.005 14.595 2.438) 19.055 ======================= Grid point 57 (23/126) ======================= q-point: ( 0.04 -0.54 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( -0.000 0.084 0.000) 0.084 2.193 ( 0.000 1.753 0.000) 1.753 2.221 ( -0.000 2.565 0.000) 2.565 2.337 ( 0.000 3.974 0.000) 3.974 2.538 ( 0.000 1.408 0.000) 1.408 2.633 ( 0.000 20.272 0.000) 20.272 2.973 ( 0.000 4.237 0.000) 4.237 3.230 ( 0.000 -1.288 0.000) 1.288 3.308 ( -0.000 -1.150 0.000) 1.150 4.835 ( 0.000 -8.605 0.000) 8.605 5.970 ( 0.000 -27.563 0.000) 27.563 6.235 ( 0.000 -24.835 0.000) 24.835 7.097 ( 0.000 26.007 0.000) 26.007 7.284 ( 0.000 4.536 0.000) 4.536 8.234 ( 0.000 16.579 0.000) 16.579 9.416 ( 0.000 -1.417 0.000) 1.417 9.894 ( 0.000 -3.962 0.000) 3.962 12.711 ( 0.000 -48.331 0.000) 48.331 15.191 ( 0.000 11.519 0.000) 11.519 20.180 ( 0.000 -1.618 0.000) 1.618 22.171 ( 0.000 11.641 0.000) 11.641 ======================= Grid point 60 (24/126) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 6.469 17.531 0.000) 18.686 1.186 ( 21.104 15.253 -0.000) 26.039 1.833 ( 12.451 29.521 0.000) 32.039 2.278 ( -1.654 -0.878 0.000) 1.873 2.399 ( 3.501 1.214 -0.000) 3.705 2.642 ( 0.172 -4.367 -0.000) 4.370 2.928 ( 11.931 3.290 -0.000) 12.377 3.211 ( -0.279 1.047 0.000) 1.083 3.635 ( -0.021 20.034 0.000) 20.034 5.510 ( -3.683 -34.085 -0.000) 34.283 5.909 ( -14.697 -2.618 0.000) 14.928 6.240 ( -22.660 -0.626 0.000) 22.668 6.509 ( 15.435 10.887 -0.000) 18.888 7.344 ( 2.714 0.151 -0.000) 2.718 8.081 ( 16.023 8.942 -0.000) 18.349 8.547 ( 4.050 10.425 0.000) 11.184 9.176 ( 1.928 12.452 0.000) 12.600 12.781 ( -30.098 -3.140 0.000) 30.262 17.867 ( -10.708 -40.827 -0.000) 42.208 19.853 ( -1.694 -3.301 -0.000) 3.711 21.555 ( 18.414 21.132 0.000) 28.029 ======================= Grid point 61 (25/126) ======================= q-point: ( 0.04 0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 18.903 5.496 1.764) 19.765 1.935 ( 9.548 4.657 3.302) 11.124 2.280 ( 1.528 1.513 0.415) 2.190 2.440 ( -0.203 0.280 2.286) 2.312 2.484 ( -0.462 5.429 -2.261) 5.899 2.852 ( 5.689 4.944 1.649) 7.715 3.136 ( -0.537 0.303 -4.725) 4.765 3.341 ( 0.060 26.825 1.369) 26.860 4.125 ( -31.087 -3.316 -1.062) 31.281 4.405 ( 12.294 -5.765 -1.305) 13.641 5.426 ( 0.909 -22.761 0.514) 22.785 5.665 ( -0.937 -32.404 0.471) 32.421 7.251 ( 8.535 15.759 -0.207) 17.923 7.496 ( 1.699 10.186 0.778) 10.356 8.592 ( 0.660 18.904 -0.306) 18.918 9.094 ( 12.174 2.334 0.122) 12.396 9.602 ( 9.428 -5.099 -0.775) 10.746 11.733 ( -7.569 -55.740 -0.235) 56.252 16.067 ( -21.815 -1.461 -26.099) 34.047 20.000 ( -2.064 -2.345 17.611) 17.886 22.369 ( 4.654 16.142 1.275) 16.848 ======================= Grid point 62 (26/126) ======================= q-point: ( 0.04 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( -13.829 4.282 -0.040) 14.477 2.157 ( -6.651 2.858 -3.036) 7.850 2.291 ( 1.038 1.794 0.973) 2.289 2.428 ( 0.803 4.235 2.036) 4.767 2.531 ( -2.646 2.252 -5.124) 6.191 2.875 ( 2.204 -0.253 2.113) 3.064 3.112 ( -4.608 1.399 0.987) 4.916 3.371 ( -0.505 31.196 -0.861) 31.212 3.568 ( 23.781 -3.394 1.058) 24.045 4.517 ( -3.112 -16.824 1.103) 17.145 5.489 ( -3.550 -19.645 -0.250) 19.965 5.663 ( 0.284 -32.358 -0.401) 32.361 7.371 ( -4.410 11.925 0.300) 12.718 7.535 ( -0.794 16.251 -0.673) 16.285 8.587 ( 0.190 18.542 0.255) 18.544 9.300 ( -8.414 -0.568 0.485) 8.447 9.736 ( -5.265 -6.447 0.102) 8.324 11.616 ( 3.745 -63.063 0.488) 63.176 15.412 ( 4.831 5.198 15.283) 16.850 20.191 ( 5.504 -3.489 -10.170) 12.079 22.440 ( -0.823 15.466 -1.013) 15.521 ======================= Grid point 63 (27/126) ======================= q-point: ( 0.04 -0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -10.684 10.684 -10.780) 18.561 1.537 ( -11.912 11.912 -4.127) 17.344 2.145 ( -12.853 12.853 2.001) 18.286 2.313 ( -4.256 4.256 -5.360) 8.060 2.432 ( -3.075 3.075 3.469) 5.563 2.640 ( 0.090 -0.090 -2.248) 2.251 3.183 ( 1.246 -1.246 2.382) 2.963 3.222 ( -12.886 12.886 -0.516) 18.230 3.678 ( -10.964 10.964 3.285) 15.849 5.292 ( 20.408 -20.408 2.131) 28.940 5.664 ( 11.720 -11.720 -1.134) 16.613 5.838 ( 14.104 -14.104 -0.730) 19.960 6.800 ( -14.184 14.184 -0.219) 20.060 7.408 ( -2.966 2.966 -0.818) 4.274 8.377 ( -12.929 12.929 0.204) 18.286 8.638 ( -9.470 9.470 3.365) 13.809 9.242 ( -6.081 6.081 0.709) 8.628 12.260 ( 22.335 -22.335 -0.546) 31.591 16.783 ( 9.629 -9.629 63.530) 64.973 20.279 ( 11.265 -11.265 -38.078) 41.276 21.955 ( -16.895 16.895 -2.603) 24.035 ======================= Grid point 64 (28/126) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 8.663 18.291 0.000) 20.239 1.709 ( 8.578 10.406 0.000) 13.486 2.257 ( 0.146 0.520 0.000) 0.540 2.400 ( 3.692 4.405 0.000) 5.748 2.503 ( 4.651 1.099 -0.000) 4.779 2.681 ( 7.739 7.725 -0.000) 10.934 3.197 ( -2.069 -0.473 0.000) 2.123 3.328 ( 24.311 0.695 -0.000) 24.321 4.068 ( 0.886 22.290 0.000) 22.307 4.766 ( -5.851 -32.821 -0.000) 33.338 5.473 ( -19.976 -6.478 0.000) 21.000 5.693 ( -29.339 -2.977 0.000) 29.490 7.054 ( 16.313 11.992 -0.000) 20.247 7.450 ( 6.015 2.285 -0.000) 6.434 8.548 ( 17.615 4.908 -0.000) 18.286 8.862 ( 5.515 11.519 0.000) 12.771 9.413 ( -1.255 10.258 0.000) 10.334 11.924 ( -42.348 -12.796 0.000) 44.239 16.927 ( -13.623 -31.566 -0.000) 34.380 19.791 ( -0.628 -0.138 0.000) 0.643 22.209 ( 16.965 10.937 -0.000) 20.185 ======================= Grid point 65 (29/126) ======================= q-point: ( 0.04 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 12.362 6.125 -0.504) 13.805 2.138 ( 7.302 1.947 3.537) 8.344 2.342 ( 2.561 1.415 -1.431) 3.257 2.487 ( 2.463 2.191 3.784) 5.019 2.563 ( -2.987 5.736 -1.335) 6.604 2.911 ( -1.782 -0.403 -3.348) 3.814 3.090 ( 0.199 -2.976 0.992) 3.143 3.533 ( -22.329 -3.262 -1.906) 22.646 3.869 ( 7.104 1.538 -0.019) 7.269 4.253 ( -11.221 6.097 0.090) 12.771 4.979 ( -1.190 -34.397 0.117) 34.418 5.242 ( 8.433 -9.343 0.498) 12.596 7.600 ( 1.663 12.310 0.042) 12.421 7.809 ( 5.473 12.108 0.241) 13.290 8.919 ( -0.776 15.115 -0.225) 15.137 9.298 ( 5.454 1.045 0.782) 5.608 9.603 ( 4.193 -7.806 -0.461) 8.873 10.400 ( -10.494 -61.650 -0.164) 62.537 15.658 ( -14.528 -3.702 -9.687) 17.849 19.983 ( 3.139 -1.537 6.365) 7.262 22.700 ( 1.603 12.209 0.481) 12.323 ======================= Grid point 66 (30/126) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( -13.351 9.761 -3.629) 16.932 2.083 ( -6.043 3.221 -5.234) 8.619 2.319 ( -0.480 0.928 -0.654) 1.233 2.512 ( -1.092 2.335 -2.172) 3.371 2.535 ( -1.908 4.095 1.818) 4.870 2.888 ( 2.066 -1.858 2.793) 3.940 3.053 ( -2.856 0.601 1.947) 3.508 3.770 ( -3.643 7.664 -0.070) 8.486 3.978 ( 26.847 -8.891 3.305) 28.473 4.375 ( -1.433 11.470 1.788) 11.696 5.046 ( 2.551 -21.688 -1.874) 21.918 5.113 ( -0.355 -22.091 -1.750) 22.163 7.519 ( -7.042 13.530 0.803) 15.274 7.705 ( -5.883 8.330 -1.537) 10.313 8.910 ( -1.706 14.375 0.599) 14.488 9.145 ( -9.558 4.333 1.608) 10.617 9.495 ( -5.993 -4.760 -0.133) 7.654 10.702 ( 21.259 -49.685 -0.075) 54.042 15.549 ( 5.777 -2.001 23.897) 24.667 20.229 ( 7.419 -6.079 -15.179) 17.955 22.663 ( -4.472 11.254 -1.228) 12.172 ======================= Grid point 68 (31/126) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 9.402 17.242 0.000) 19.639 1.978 ( 3.581 6.579 0.000) 7.490 2.302 ( 1.587 2.102 0.000) 2.634 2.434 ( 1.074 0.462 -0.000) 1.169 2.608 ( 4.904 -0.040 -0.000) 4.904 2.929 ( 3.641 2.841 -0.000) 4.618 3.111 ( -4.186 -1.992 0.000) 4.636 3.767 ( 8.095 3.602 -0.000) 8.860 4.056 ( -6.026 -28.215 -0.000) 28.851 4.406 ( 10.983 -0.967 -0.000) 11.025 5.028 ( -31.319 -4.785 0.000) 31.683 5.057 ( -15.168 5.958 0.000) 16.296 7.534 ( 13.864 6.234 -0.000) 15.201 7.672 ( 8.148 7.111 -0.000) 10.815 8.923 ( 14.626 1.524 -0.000) 14.705 9.155 ( 4.245 8.228 0.000) 9.258 9.503 ( -5.389 5.973 0.000) 8.045 10.700 ( -49.844 -20.661 0.000) 53.957 16.156 ( -12.151 -22.257 -0.000) 25.358 19.828 ( 0.800 3.330 0.000) 3.424 22.634 ( 11.814 5.042 -0.000) 12.845 ======================= Grid point 69 (32/126) ======================= q-point: ( 0.04 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 3.030 1.845 0.227) 3.555 2.289 ( 0.301 3.216 -1.241) 3.460 2.490 ( 3.269 4.783 0.113) 5.795 2.573 ( -5.132 4.893 0.567) 7.113 2.591 ( 2.510 2.277 2.935) 4.483 2.843 ( -2.151 -1.590 -4.981) 5.654 3.054 ( 5.077 -4.120 3.733) 7.529 3.189 ( -8.121 -1.941 -1.520) 8.487 3.450 ( 0.155 -27.105 -0.006) 27.106 4.333 ( 2.050 -31.212 -0.754) 31.289 4.636 ( 0.112 24.851 0.260) 24.853 5.221 ( -0.071 -4.033 0.132) 4.035 7.848 ( -0.006 11.795 0.324) 11.800 8.067 ( 0.159 7.556 -0.328) 7.565 9.127 ( -0.098 -52.586 0.143) 52.586 9.147 ( -0.416 10.056 0.053) 10.064 9.361 ( -0.565 0.274 0.833) 1.043 9.496 ( 0.266 -7.264 -0.171) 7.271 15.391 ( -7.016 -2.291 -0.621) 7.407 20.025 ( 4.544 -2.495 0.187) 5.187 22.903 ( 0.331 6.884 -0.003) 6.892 ======================= Grid point 72 (33/126) ======================= q-point: ( 0.04 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( 1.799 4.122 0.000) 4.498 2.177 ( 8.774 12.089 0.000) 14.937 2.386 ( 1.478 3.803 0.000) 4.080 2.501 ( 3.278 2.005 -0.000) 3.843 2.677 ( 4.367 -2.466 -0.000) 5.015 2.961 ( -0.164 -1.978 -0.000) 1.985 2.976 ( -5.424 -1.586 0.000) 5.651 3.492 ( -3.679 -19.559 -0.000) 19.902 3.514 ( -22.668 -6.560 0.000) 23.598 4.345 ( -29.763 -3.718 0.000) 29.995 4.677 ( 23.085 -4.677 -0.000) 23.554 5.110 ( -4.676 11.425 0.000) 12.345 7.835 ( 11.540 1.160 -0.000) 11.598 7.989 ( 7.101 7.889 0.000) 10.614 9.167 ( 10.269 -0.962 -0.000) 10.314 9.299 ( -22.988 -9.597 0.000) 24.911 9.347 ( -23.715 -6.916 0.000) 24.703 9.461 ( -6.941 2.953 0.000) 7.543 15.622 ( -7.738 -13.183 -0.000) 15.287 19.920 ( 0.356 4.301 0.000) 4.315 22.879 ( 6.784 2.233 -0.000) 7.142 ======================= Grid point 73 (34/126) ======================= q-point: ( 0.04 -0.79 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( 1.023 -1.023 0.930) 1.719 2.320 ( -1.329 1.329 -4.225) 4.624 2.499 ( -9.883 9.883 -0.471) 13.984 2.628 ( -1.864 1.864 3.046) 4.029 2.636 ( 0.384 -0.384 2.639) 2.695 2.787 ( -1.761 1.761 -4.468) 5.115 3.100 ( -1.015 1.015 -0.858) 1.672 3.111 ( 10.513 -10.513 3.838) 15.355 3.171 ( 13.472 -13.472 0.806) 19.070 4.002 ( 16.405 -16.405 -2.527) 23.337 5.013 ( -5.189 5.189 1.561) 7.502 5.058 ( -4.900 4.900 -1.236) 7.039 8.035 ( -5.918 5.918 1.390) 8.484 8.059 ( -2.741 2.741 -1.221) 4.064 8.589 ( 25.923 -25.923 -0.199) 36.662 9.273 ( -2.912 2.912 0.649) 4.169 9.354 ( -1.962 1.962 1.058) 2.970 9.393 ( 1.502 -1.502 -0.440) 2.169 15.302 ( -1.317 1.317 2.316) 2.972 20.046 ( 3.893 -3.893 -1.688) 5.759 22.973 ( -2.256 2.256 -0.131) 3.193 ======================= Grid point 75 (35/126) ======================= q-point: ( 0.04 -0.29 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 0.386 17.221 2.228) 17.369 2.044 ( 4.719 10.936 -2.159) 12.105 2.251 ( 3.584 -0.082 0.645) 3.642 2.388 ( 1.370 -2.159 0.567) 2.619 2.430 ( 1.390 1.257 -1.853) 2.635 2.733 ( 21.567 -4.055 -0.190) 21.945 2.881 ( 2.256 4.557 -2.044) 5.480 3.200 ( -1.367 -0.208 1.686) 2.181 3.623 ( -1.266 -23.762 0.355) 23.798 4.763 ( -6.874 8.511 0.750) 10.966 5.948 ( -27.728 1.907 -0.240) 27.795 6.236 ( -24.994 0.031 0.110) 24.994 7.036 ( 23.742 5.631 -0.104) 24.401 7.304 ( 5.979 -1.630 -0.156) 6.199 8.236 ( 16.838 0.074 0.141) 16.839 9.304 ( -0.669 9.338 -1.286) 9.450 9.850 ( -3.860 5.974 1.090) 7.196 12.723 ( -46.999 -0.571 0.387) 47.004 15.551 ( 9.218 -21.628 14.402) 27.571 20.042 ( -1.060 3.761 -9.737) 10.492 22.141 ( 12.062 2.166 -0.950) 12.291 ======================= Grid point 76 (36/126) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.211 ( 0.318 2.261 0.000) 2.283 2.372 ( 1.639 0.257 -0.000) 1.659 2.560 ( 3.553 4.252 0.000) 5.541 2.610 ( 3.915 0.712 -0.000) 3.979 2.678 ( 4.333 -5.375 -0.000) 6.904 2.884 ( -1.235 -3.133 -0.000) 3.367 2.906 ( -4.146 5.187 0.000) 6.640 3.017 ( -16.864 0.725 0.000) 16.879 3.197 ( 0.961 -8.337 -0.000) 8.392 3.822 ( -21.740 4.218 0.000) 22.146 4.995 ( 12.250 0.454 -0.000) 12.259 5.170 ( -0.915 -0.375 0.000) 0.989 8.015 ( 3.617 1.240 -0.000) 3.823 8.168 ( 1.092 -3.407 -0.000) 3.577 8.332 ( -24.654 2.110 0.000) 24.744 9.289 ( 4.664 -1.020 -0.000) 4.774 9.370 ( 1.010 -0.501 -0.000) 1.127 9.387 ( -3.854 0.901 0.000) 3.958 15.355 ( -1.858 -5.033 -0.000) 5.365 19.985 ( -1.400 3.212 0.000) 3.504 22.992 ( 2.681 0.205 -0.000) 2.689 ======================= Grid point 80 (37/126) ======================= q-point: ( 0.04 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 2.546 -0.796 1.086) 2.880 2.211 ( 1.251 4.013 -1.590) 4.494 2.308 ( 4.882 -4.476 1.603) 6.815 2.400 ( 3.222 -0.783 -0.209) 3.322 2.557 ( 0.499 7.216 -1.187) 7.330 2.854 ( 2.418 -3.106 0.709) 3.999 3.196 ( -2.700 3.981 0.097) 4.812 3.280 ( -2.259 -5.626 0.343) 6.072 3.376 ( 34.838 0.959 -0.108) 34.851 4.538 ( -22.410 -0.850 -0.179) 22.427 5.533 ( -17.411 0.121 0.370) 17.415 5.658 ( -32.741 0.330 -0.313) 32.744 7.412 ( 8.755 -0.311 -0.094) 8.761 7.544 ( 20.162 0.616 0.072) 20.172 8.584 ( 18.301 -0.225 -0.009) 18.302 9.367 ( -1.465 -0.318 -1.479) 2.106 9.797 ( -7.091 -0.079 0.812) 7.138 11.580 ( -65.616 -0.503 0.041) 65.618 15.370 ( 5.621 -12.833 0.551) 14.021 20.135 ( -2.705 8.718 -0.202) 9.131 22.446 ( 15.437 0.885 -0.000) 15.462 ======================= Grid point 84 (38/126) ======================= q-point: ( 0.04 0.71 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 8.145 -9.848 2.144) 12.959 2.276 ( 3.267 -5.704 3.483) 7.439 2.294 ( 0.577 2.553 -1.117) 2.845 2.469 ( 4.724 -0.587 -2.987) 5.620 2.638 ( 0.194 0.794 1.999) 2.160 2.808 ( -1.481 -1.859 -0.457) 2.420 3.108 ( -0.437 -4.104 -0.154) 4.130 3.445 ( -6.607 22.255 -1.970) 23.299 3.866 ( 0.762 -6.671 -0.085) 6.715 4.245 ( 7.463 9.739 -0.420) 12.277 5.019 ( -32.473 3.347 1.761) 32.692 5.244 ( -9.624 -7.804 -0.468) 12.399 7.592 ( 12.393 -2.322 -0.355) 12.614 7.828 ( 11.931 -4.195 0.586) 12.660 8.908 ( 14.930 0.241 -0.260) 14.935 9.277 ( 0.903 -6.784 -1.764) 7.067 9.606 ( -7.477 -4.063 0.573) 8.529 10.394 ( -61.383 10.508 -0.116) 62.276 15.267 ( 2.212 -5.660 -7.601) 9.731 20.240 ( -5.650 9.857 5.035) 12.427 22.722 ( 11.687 -0.540 0.476) 11.709 ======================= Grid point 87 (39/126) ======================= q-point: ( 0.04 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 2.622 -15.940 2.462) 16.341 1.861 ( 10.941 -13.276 3.939) 17.648 2.225 ( 3.115 -1.046 -1.911) 3.801 2.350 ( 2.585 -2.243 -2.840) 4.447 2.504 ( -0.467 2.106 3.636) 4.228 2.748 ( 14.204 -4.986 3.747) 15.513 2.893 ( 2.890 2.138 1.315) 3.827 3.153 ( 0.899 -0.277 -3.731) 3.848 4.168 ( -2.141 30.730 0.189) 30.805 4.460 ( -3.291 -18.639 -2.998) 19.164 5.922 ( -26.575 -1.376 0.789) 26.622 6.228 ( -24.155 -0.307 -0.333) 24.159 6.903 ( 20.738 -8.250 0.315) 22.321 7.338 ( 6.623 1.286 0.405) 6.759 8.223 ( 17.195 -0.962 -0.302) 17.224 9.056 ( 0.662 -16.310 -1.555) 16.398 9.668 ( -2.869 -11.183 -0.315) 11.550 12.721 ( -44.254 0.548 -0.858) 44.266 15.377 ( 11.053 7.502 -35.227) 37.675 20.443 ( -3.737 13.624 21.516) 25.739 22.109 ( 12.580 -5.026 2.268) 13.736 ======================= Grid point 88 (40/126) ======================= q-point: ( 0.04 0.71 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( 11.434 -11.434 2.484) 16.359 2.243 ( 2.748 -2.748 5.632) 6.842 2.325 ( -0.970 0.970 -0.160) 1.381 2.526 ( 3.431 -3.431 -4.845) 6.857 2.635 ( 1.353 -1.353 3.511) 3.999 2.765 ( -1.736 1.736 -2.597) 3.574 3.061 ( 1.630 -1.630 -0.806) 2.443 3.652 ( -16.985 16.985 -3.261) 24.241 3.691 ( -9.699 9.699 -0.212) 13.718 4.646 ( -2.024 2.024 2.090) 3.544 4.717 ( -3.786 3.786 -0.461) 5.374 4.916 ( -0.027 0.027 1.054) 1.055 7.733 ( 9.543 -9.543 -1.075) 13.539 7.865 ( 6.208 -6.208 1.412) 8.892 9.100 ( 6.120 -6.120 -0.602) 8.676 9.209 ( 5.777 -5.777 -1.960) 8.402 9.446 ( -0.689 0.689 0.628) 1.159 9.864 ( -36.719 36.719 0.006) 51.929 15.235 ( 2.088 -2.088 -10.346) 10.759 20.282 ( -8.460 8.460 6.569) 13.648 22.835 ( 5.161 -5.161 0.563) 7.321 ======================= Grid point 91 (41/126) ======================= q-point: ( 0.04 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 6.891 -10.846 8.394) 15.349 1.835 ( 8.715 -9.580 6.351) 14.425 2.234 ( 3.578 -4.036 -0.971) 5.480 2.397 ( 5.037 -2.233 -5.426) 7.733 2.500 ( 0.303 -1.030 5.017) 5.130 2.788 ( 6.323 -6.515 5.735) 10.739 3.059 ( -0.832 2.857 -6.474) 7.125 3.343 ( 21.781 -1.592 -0.029) 21.839 3.986 ( 1.585 -23.863 -4.150) 24.273 4.719 ( -8.505 31.285 -1.949) 32.480 5.503 ( -19.688 6.853 1.249) 20.884 5.717 ( -26.738 3.497 1.345) 26.999 7.051 ( 15.505 -11.642 -0.135) 19.390 7.479 ( 6.817 -2.222 1.290) 7.285 8.539 ( 17.488 -4.787 -0.435) 18.137 8.806 ( 6.355 -14.461 -3.716) 16.227 9.395 ( -0.991 -10.285 -0.248) 10.335 11.931 ( -41.433 13.690 0.277) 43.637 15.655 ( 3.823 4.374 -44.553) 44.930 20.596 ( -10.159 14.845 25.484) 31.193 22.258 ( 16.108 -10.581 1.824) 19.358 ======================= Grid point 98 (42/126) ======================= q-point: ( 0.04 0.21 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 6.634 -6.634 20.700) 22.727 0.928 ( 19.567 -19.567 5.167) 28.151 1.271 ( 26.975 -26.975 7.393) 38.858 2.302 ( -0.724 0.724 -0.225) 1.048 2.331 ( 1.968 -1.968 -3.918) 4.807 2.716 ( -1.641 1.641 -1.538) 2.784 2.812 ( 7.516 -7.516 1.553) 10.742 3.255 ( -3.645 3.645 4.311) 6.720 3.359 ( 5.151 -5.151 -2.086) 7.578 5.985 ( -7.667 7.667 -0.328) 10.848 6.060 ( -15.796 15.796 -0.097) 22.339 6.277 ( -1.985 1.985 -1.124) 3.023 6.333 ( 2.847 -2.847 1.598) 4.331 7.340 ( 0.750 -0.750 0.377) 1.125 7.850 ( 13.746 -13.746 -0.103) 19.440 8.267 ( 11.068 -11.068 -12.641) 20.119 8.996 ( 5.611 -5.611 -0.097) 7.935 12.909 ( -11.362 11.362 0.234) 16.070 16.518 ( 38.484 -38.484 -129.810) 140.757 20.694 ( 2.256 -2.256 21.264) 21.502 21.581 ( -15.931 15.931 41.600) 47.309 ======================= Grid point 101 (43/126) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( -19.460 -0.000 0.000) 19.460 0.895 ( -22.007 -0.000 0.000) 22.007 1.725 ( -32.308 -0.000 0.000) 32.308 2.308 ( 1.135 0.000 -0.000) 1.135 2.350 ( -0.704 -0.000 0.000) 0.704 2.616 ( 1.680 0.000 -0.000) 1.680 2.830 ( 1.319 0.000 -0.000) 1.319 3.214 ( -1.583 -0.000 0.000) 1.583 3.642 ( -21.373 -0.000 0.000) 21.373 5.539 ( 35.341 0.000 -0.000) 35.341 6.179 ( -4.076 -0.000 0.000) 4.076 6.235 ( -6.365 -0.000 0.000) 6.365 6.499 ( -0.276 -0.000 0.000) 0.276 7.314 ( 0.763 0.000 -0.000) 0.763 7.890 ( -8.081 -0.000 0.000) 8.081 8.509 ( -11.060 -0.000 0.000) 11.060 9.160 ( -14.488 -0.000 0.000) 14.488 13.153 ( -1.186 -0.000 0.000) 1.186 17.941 ( 46.833 0.000 -0.000) 46.833 19.871 ( 3.837 0.000 -0.000) 3.837 21.349 ( -24.316 -0.000 0.000) 24.316 ======================= Grid point 102 (44/126) ======================= q-point: ( 0.08 0.17 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 20.181 -0.000 7.207) 21.430 0.601 ( 8.015 -0.000 23.271) 24.612 1.049 ( 41.106 0.000 10.464) 42.417 2.288 ( -0.421 0.000 -3.849) 3.872 2.329 ( 1.531 0.000 -1.713) 2.297 2.659 ( -0.914 -0.000 1.964) 2.166 2.785 ( 5.584 0.000 -2.574) 6.149 3.278 ( 3.212 0.000 0.210) 3.219 3.370 ( -7.937 -0.000 7.238) 10.741 6.120 ( -7.807 -0.000 -0.972) 7.867 6.123 ( 2.261 -0.000 0.727) 2.375 6.186 ( -16.664 -0.000 1.256) 16.711 6.486 ( 0.215 0.000 -0.962) 0.986 7.327 ( -0.369 -0.000 0.203) 0.421 7.675 ( 13.398 0.000 -0.104) 13.399 8.125 ( 23.708 0.000 -19.364) 30.611 8.947 ( 6.599 0.000 0.171) 6.602 13.135 ( 0.667 0.000 -0.006) 0.667 15.791 ( 107.922 0.000 -150.376) 185.095 20.605 ( 14.657 -0.000 8.850) 17.122 21.883 ( -55.842 -0.000 52.571) 76.694 ======================= Grid point 103 (45/126) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 16.634 0.000 2.029) 16.757 1.710 ( 15.853 0.000 2.780) 16.095 2.195 ( -0.162 0.000 -2.635) 2.640 2.325 ( 3.538 0.000 -2.338) 4.241 2.515 ( -5.507 -0.000 0.481) 5.528 2.602 ( 4.118 -0.000 7.151) 8.252 2.872 ( 0.873 -0.000 4.002) 4.096 3.151 ( 0.255 0.000 -4.834) 4.840 4.188 ( -30.730 -0.000 0.609) 30.736 4.491 ( 19.797 0.000 -3.147) 20.045 6.369 ( 4.168 0.000 0.555) 4.204 6.495 ( 0.622 0.000 -0.740) 0.967 6.510 ( 5.461 0.000 0.687) 5.504 7.274 ( -1.378 -0.000 0.131) 1.384 8.028 ( 1.241 0.000 -0.189) 1.255 9.051 ( 17.265 0.000 -1.493) 17.330 9.696 ( 11.759 0.000 -0.367) 11.765 13.205 ( 1.275 0.000 0.003) 1.275 15.228 ( -7.238 0.000 -38.311) 38.989 20.481 ( -14.845 -0.000 22.426) 26.894 21.977 ( 5.666 -0.000 2.537) 6.208 ======================= Grid point 104 (46/126) ======================= q-point: ( 0.08 -0.33 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( -18.351 -0.000 2.378) 18.505 1.961 ( -13.680 -0.000 -1.073) 13.722 2.210 ( 1.318 -0.000 0.662) 1.475 2.394 ( -2.360 -0.000 0.439) 2.400 2.396 ( 6.812 0.000 0.236) 6.816 2.530 ( 1.511 0.000 -3.277) 3.609 2.865 ( -3.862 0.000 -2.437) 4.567 3.214 ( 0.056 -0.000 2.143) 2.144 3.635 ( 23.871 0.000 0.155) 23.871 4.824 ( -9.866 -0.000 0.771) 9.896 6.434 ( -2.758 -0.000 0.079) 2.759 6.509 ( -0.073 0.000 -0.025) 0.077 6.587 ( -3.341 -0.000 -0.265) 3.352 7.250 ( 0.918 0.000 -0.029) 0.919 8.045 ( -0.341 -0.000 0.111) 0.358 9.311 ( -9.922 -0.000 -1.389) 10.019 9.888 ( -6.234 -0.000 1.194) 6.348 13.225 ( -0.755 -0.000 -0.002) 0.755 15.426 ( 23.275 -0.000 15.628) 28.034 20.053 ( -3.780 0.000 -10.262) 10.936 22.016 ( -2.552 0.000 -1.045) 2.757 ======================= Grid point 110 (47/126) ======================= q-point: ( 0.08 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 15.893 8.150 6.080) 18.868 1.743 ( 10.223 8.559 3.697) 13.836 2.250 ( 1.852 1.396 -0.728) 2.431 2.426 ( 3.059 2.615 2.767) 4.884 2.476 ( 1.336 4.494 -2.835) 5.479 2.708 ( 7.525 7.446 3.042) 11.014 3.156 ( -1.365 -0.751 -4.162) 4.444 3.337 ( 1.169 22.610 0.623) 22.648 4.047 ( 22.653 1.078 -2.396) 22.805 4.752 ( -32.342 -6.621 -1.489) 33.046 5.482 ( -6.637 -19.876 0.932) 20.975 5.699 ( -3.107 -28.609 0.681) 28.785 7.053 ( 11.892 16.080 -0.080) 20.000 7.459 ( 2.267 6.249 0.917) 6.710 8.545 ( 4.870 17.581 -0.305) 18.245 8.852 ( 12.384 5.744 -1.373) 13.720 9.405 ( 10.245 -1.167 -0.742) 10.338 11.926 ( -13.047 -42.102 0.234) 44.078 16.481 ( -20.062 -6.240 -42.845) 47.719 20.093 ( -7.533 -5.358 27.874) 29.367 22.225 ( 10.721 16.645 1.605) 19.864 ======================= Grid point 111 (48/126) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( -0.000 1.925 0.000) 1.925 2.231 ( 0.000 1.862 0.000) 1.862 2.288 ( -0.000 4.259 0.000) 4.259 2.402 ( 0.000 3.578 -0.000) 3.578 2.571 ( 0.000 1.770 0.000) 1.770 2.846 ( 0.000 0.921 0.000) 0.921 3.195 ( 0.000 -2.132 0.000) 2.132 3.276 ( -0.000 -2.163 0.000) 2.163 3.377 ( 0.000 34.831 0.000) 34.831 4.540 ( 0.000 -22.528 0.000) 22.528 5.529 ( 0.000 -18.286 0.000) 18.286 5.662 ( 0.000 -31.932 0.000) 31.932 7.413 ( 0.000 8.783 0.000) 8.783 7.543 ( 0.000 20.140 0.000) 20.140 8.584 ( 0.000 18.313 0.000) 18.313 9.384 ( 0.000 -1.573 0.000) 1.573 9.787 ( 0.000 -6.922 0.000) 6.922 11.580 ( 0.000 -65.618 0.000) 65.618 15.363 ( 0.000 5.606 0.000) 5.606 20.137 ( 0.000 -2.712 0.000) 2.712 22.446 ( 0.000 15.436 0.000) 15.436 ======================= Grid point 114 (49/126) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 3.638 21.534 0.000) 21.839 1.485 ( 14.405 15.545 0.000) 21.193 2.265 ( -0.976 -0.486 0.000) 1.091 2.274 ( 7.152 16.008 0.000) 17.533 2.413 ( 4.237 0.318 -0.000) 4.249 2.588 ( 2.006 -0.695 -0.000) 2.123 2.936 ( 14.048 -1.797 -0.000) 14.163 3.229 ( -1.198 0.651 0.000) 1.364 4.089 ( -1.613 24.792 0.000) 24.844 4.832 ( -1.779 -35.490 -0.000) 35.535 5.885 ( -22.261 0.008 0.000) 22.261 6.236 ( -24.454 0.004 0.000) 24.454 6.714 ( 18.979 10.226 -0.000) 21.559 7.343 ( 4.560 -0.369 -0.000) 4.575 8.194 ( 17.387 3.352 -0.000) 17.708 8.785 ( 2.556 13.920 0.000) 14.153 9.442 ( -1.362 14.227 0.000) 14.292 12.748 ( -38.979 -0.862 0.000) 38.989 17.072 ( -1.588 -40.751 -0.000) 40.782 19.805 ( -0.732 -1.152 -0.000) 1.365 21.881 ( 15.075 12.726 -0.000) 19.728 ======================= Grid point 115 (50/126) ======================= q-point: ( 0.08 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 15.953 9.575 2.347) 18.753 2.007 ( 6.594 3.392 3.147) 8.056 2.307 ( 1.576 1.359 0.540) 2.150 2.454 ( 0.942 1.226 2.329) 2.796 2.588 ( 0.276 4.948 -2.228) 5.434 2.921 ( 1.377 2.046 -1.034) 2.674 3.092 ( -0.564 -2.751 -2.006) 3.451 3.768 ( 3.614 7.938 0.078) 8.722 4.032 ( -27.752 -6.850 -2.473) 28.692 4.399 ( -0.284 11.099 -0.849) 11.135 5.025 ( -3.043 -26.029 0.306) 26.208 5.079 ( 3.174 -19.673 1.890) 20.017 7.530 ( 6.538 13.820 -0.433) 15.294 7.681 ( 6.683 8.146 0.984) 10.583 8.919 ( 1.577 14.556 -0.413) 14.647 9.158 ( 8.621 4.249 0.042) 9.611 9.499 ( 5.987 -5.172 -0.407) 7.922 10.701 ( -20.838 -49.801 0.054) 53.985 15.963 ( -16.647 -8.674 -19.770) 27.262 19.959 ( -0.586 -1.701 13.243) 13.365 22.643 ( 4.865 11.644 0.891) 12.651 ======================= Grid point 116 (51/126) ======================= q-point: ( 0.08 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( -10.410 7.047 -1.403) 12.649 2.207 ( -6.742 2.357 -4.022) 8.197 2.317 ( -0.265 1.253 1.329) 1.846 2.519 ( 0.968 4.857 2.258) 5.443 2.574 ( -2.321 2.450 -4.360) 5.514 2.846 ( 1.881 -2.460 3.453) 4.638 3.105 ( -2.390 -0.905 -0.509) 2.606 3.489 ( 22.106 -4.793 2.747) 22.786 3.868 ( -6.898 1.039 0.083) 6.977 4.252 ( 10.588 6.855 0.216) 12.616 4.990 ( 2.112 -33.241 -1.233) 33.331 5.248 ( -8.036 -9.834 -0.103) 12.700 7.598 ( -1.978 12.447 0.238) 12.605 7.816 ( -4.842 11.916 -0.605) 12.876 8.914 ( 0.501 15.031 0.344) 15.043 9.302 ( -6.169 0.883 0.653) 6.266 9.599 ( -4.097 -7.499 -0.077) 8.545 10.397 ( 10.519 -61.520 0.202) 62.413 15.451 ( 3.899 -0.584 12.136) 12.760 20.119 ( 3.907 -3.770 -7.952) 9.629 22.711 ( -1.066 11.945 -0.677) 12.011 ======================= Grid point 118 (52/126) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 5.061 20.889 0.000) 21.494 1.903 ( 4.664 9.637 0.000) 10.707 2.276 ( 1.137 1.473 0.000) 1.861 2.420 ( 0.366 -0.366 -0.000) 0.517 2.505 ( 5.461 -0.895 -0.000) 5.534 2.837 ( 5.985 6.568 0.000) 8.886 3.184 ( -3.212 -0.922 0.000) 3.342 3.324 ( 30.156 -0.172 -0.000) 30.156 4.135 ( -2.800 -31.539 -0.000) 31.663 4.417 ( -5.974 12.128 0.000) 13.519 5.421 ( -22.646 1.199 0.000) 22.677 5.660 ( -32.941 -0.889 0.000) 32.953 7.253 ( 15.937 8.557 -0.000) 18.089 7.489 ( 9.988 1.815 -0.000) 10.151 8.594 ( 18.940 0.625 -0.000) 18.950 9.091 ( 2.418 11.585 0.000) 11.835 9.610 ( -5.263 9.451 0.000) 10.817 11.735 ( -55.944 -7.404 0.000) 56.432 16.327 ( -4.748 -30.096 -0.000) 30.468 19.821 ( -0.047 3.597 0.000) 3.598 22.357 ( 16.355 4.868 -0.000) 17.064 ======================= Grid point 119 (53/126) ======================= q-point: ( 0.08 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( 4.512 4.227 1.112) 6.282 2.201 ( 10.327 6.133 2.306) 12.230 2.370 ( 3.535 1.729 -1.270) 4.135 2.538 ( 2.670 3.168 3.585) 5.479 2.663 ( -2.170 4.343 -1.527) 5.090 2.876 ( -2.037 -3.012 -5.394) 6.505 3.040 ( -0.890 -2.225 3.340) 4.111 3.459 ( -18.549 -5.241 -3.417) 19.576 3.517 ( -7.082 -21.838 0.180) 22.958 4.353 ( -4.590 -29.325 1.012) 29.699 4.680 ( -4.649 23.252 0.313) 23.714 5.111 ( 11.374 -4.909 0.114) 12.389 7.839 ( 1.101 11.876 0.379) 11.933 7.986 ( 7.845 6.663 -0.220) 10.295 9.164 ( -0.766 10.180 -0.326) 10.214 9.308 ( -12.030 -29.533 0.786) 31.899 9.344 ( -4.186 -16.788 -0.353) 17.306 9.462 ( 2.779 -7.071 0.062) 7.598 15.557 ( -10.049 -6.231 -6.745) 13.612 19.961 ( 2.160 -0.713 4.248) 4.818 22.881 ( 2.093 6.697 0.280) 7.022 ======================= Grid point 120 (54/126) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( -11.939 11.939 -3.273) 17.199 2.145 ( -3.408 3.408 -4.943) 6.904 2.328 ( -0.199 0.199 0.228) 0.362 2.557 ( -2.709 2.709 -4.559) 5.955 2.607 ( -2.691 2.691 3.882) 5.436 2.834 ( 3.160 -3.160 4.730) 6.507 3.070 ( -0.969 0.969 -0.058) 1.372 3.684 ( 10.217 -10.217 0.084) 14.450 3.739 ( 15.958 -15.958 4.993) 23.114 4.597 ( 14.005 -14.005 -2.996) 20.032 4.732 ( -8.033 8.033 1.021) 11.407 4.891 ( 0.127 -0.127 -1.705) 1.714 7.756 ( -9.783 9.783 1.461) 13.912 7.833 ( -6.196 6.196 -1.980) 8.983 9.114 ( -6.176 6.176 0.819) 8.773 9.241 ( -5.294 5.294 1.269) 7.594 9.434 ( 0.784 -0.784 -0.518) 1.224 9.864 ( 36.574 -36.574 -0.009) 51.724 15.484 ( 4.070 -4.070 16.443) 17.421 20.123 ( 4.743 -4.743 -10.540) 12.493 22.822 ( -5.497 5.497 -0.804) 7.816 ======================= Grid point 122 (55/126) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 6.127 14.994 0.000) 16.197 2.098 ( 1.390 5.799 0.000) 5.964 2.359 ( 1.429 4.586 0.000) 4.804 2.447 ( 2.368 0.723 -0.000) 2.476 2.575 ( 5.808 -3.421 -0.000) 6.741 2.945 ( 1.637 -0.959 -0.000) 1.897 3.078 ( -5.018 -1.185 0.000) 5.156 3.551 ( -2.704 -22.508 -0.000) 22.670 3.869 ( 1.830 7.183 0.000) 7.412 4.251 ( 5.713 -11.415 -0.000) 12.765 4.979 ( -34.984 -0.877 0.000) 34.995 5.236 ( -8.931 8.625 0.000) 12.416 7.599 ( 12.195 1.555 -0.000) 12.294 7.807 ( 12.250 5.714 -0.000) 13.517 8.921 ( 15.145 -0.893 -0.000) 15.171 9.289 ( 1.146 5.129 0.000) 5.255 9.609 ( -7.999 4.239 0.000) 9.052 10.402 ( -61.701 -10.472 0.000) 62.584 15.751 ( -5.125 -19.356 -0.000) 20.023 19.922 ( -0.471 6.498 0.000) 6.515 22.696 ( 12.319 1.829 -0.000) 12.454 ======================= Grid point 123 (56/126) ======================= q-point: ( 0.08 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( 1.980 0.552 1.729) 2.685 2.336 ( -0.368 1.297 -3.367) 3.627 2.583 ( 4.759 4.406 2.478) 6.943 2.644 ( 0.534 2.805 3.077) 4.197 2.668 ( -5.409 4.484 -1.027) 7.100 2.817 ( 0.262 -0.398 -4.942) 4.965 2.975 ( 1.673 -4.472 4.995) 6.910 3.018 ( 1.043 -16.218 0.260) 16.253 3.167 ( -6.902 -0.159 -3.272) 7.640 3.815 ( 2.965 -21.485 -0.682) 21.700 5.002 ( 0.348 12.760 0.677) 12.783 5.166 ( -0.287 -1.459 -0.368) 1.532 8.020 ( 0.956 3.373 0.444) 3.534 8.165 ( -2.509 2.081 -0.265) 3.270 8.329 ( 1.512 -25.426 -0.223) 25.472 9.291 ( -0.743 4.852 0.190) 4.912 9.379 ( -0.391 0.169 0.728) 0.844 9.386 ( 0.702 -3.163 0.015) 3.240 15.347 ( -3.558 -1.867 -0.646) 4.070 19.987 ( 2.267 -1.402 0.184) 2.672 22.992 ( 0.145 2.681 -0.004) 2.684 ======================= Grid point 126 (57/126) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 0.297 3.884 0.000) 3.895 2.301 ( 5.554 1.295 -0.000) 5.703 2.504 ( 2.026 3.754 0.000) 4.266 2.529 ( 4.272 0.641 -0.000) 4.319 2.586 ( 4.652 -4.729 -0.000) 6.633 2.903 ( -0.504 -3.920 -0.000) 3.952 3.007 ( -5.810 6.906 0.000) 9.025 3.203 ( -1.335 -9.534 -0.000) 9.627 3.450 ( -27.091 0.210 0.000) 27.092 4.342 ( -31.154 2.919 0.000) 31.291 4.633 ( 24.764 0.140 -0.000) 24.765 5.219 ( -3.868 -0.105 0.000) 3.870 7.844 ( 11.678 -0.008 -0.000) 11.678 8.070 ( 7.686 0.224 -0.000) 7.690 9.125 ( -51.950 -0.146 0.000) 51.950 9.147 ( 10.028 -0.587 -0.000) 10.045 9.352 ( -0.387 -0.787 -0.000) 0.878 9.498 ( -7.255 0.360 0.000) 7.264 15.398 ( -2.272 -9.925 -0.000) 10.182 20.023 ( -2.493 6.437 0.000) 6.903 22.903 ( 6.885 0.468 -0.000) 6.900 ======================= Grid point 130 (58/126) ======================= q-point: ( 0.08 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 0.574 -3.430 -0.030) 3.478 2.191 ( 0.819 4.417 -0.154) 4.495 2.224 ( 3.489 -3.254 0.187) 4.775 2.340 ( 3.970 -0.978 0.235) 4.096 2.546 ( 0.624 7.120 0.769) 7.189 2.630 ( 19.828 -3.202 -0.294) 20.087 2.962 ( 5.228 2.873 -0.964) 6.043 3.236 ( -1.357 0.518 0.504) 1.537 3.316 ( -1.382 -2.286 0.671) 2.754 4.830 ( -8.505 -1.393 -0.389) 8.627 5.971 ( -27.563 0.308 0.033) 27.565 6.235 ( -24.819 -0.141 -0.029) 24.819 7.097 ( 26.015 0.095 -0.008) 26.015 7.284 ( 4.523 0.195 -0.001) 4.527 8.234 ( 16.558 -0.144 0.020) 16.558 9.397 ( -1.342 -0.132 -1.634) 2.119 9.907 ( -4.073 -0.179 1.053) 4.211 12.711 ( -48.315 -0.579 0.029) 48.318 15.197 ( 11.509 -14.889 0.544) 18.827 20.178 ( -1.612 10.103 -0.214) 10.233 22.171 ( 11.642 1.157 -0.002) 11.699 ======================= Grid point 131 (59/126) ======================= q-point: ( 0.08 0.92 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.250 ( -1.664 1.664 0.000) 2.353 2.366 ( 0.956 -0.956 -0.000) 1.352 2.500 ( 9.516 -9.516 -0.000) 13.457 2.593 ( 2.443 -2.443 -0.000) 3.455 2.614 ( 0.001 -0.001 -0.000) 0.002 2.833 ( 1.813 -1.813 -0.000) 2.565 3.071 ( -10.391 10.391 0.000) 14.696 3.105 ( 1.878 -1.878 -0.000) 2.656 3.167 ( -13.987 13.987 0.000) 19.780 4.028 ( -16.833 16.833 0.000) 23.806 4.998 ( 5.213 -5.213 -0.000) 7.372 5.069 ( 4.934 -4.934 -0.000) 6.978 8.022 ( 5.859 -5.859 -0.000) 8.286 8.071 ( 2.552 -2.552 -0.000) 3.609 8.591 ( -25.686 25.686 0.000) 36.325 9.267 ( 2.915 -2.915 -0.000) 4.123 9.342 ( 2.213 -2.213 -0.000) 3.129 9.397 ( -1.625 1.625 0.000) 2.298 15.281 ( 2.728 -2.728 -0.000) 3.858 20.062 ( -4.775 4.775 0.000) 6.753 22.974 ( 2.189 -2.189 -0.000) 3.096 ======================= Grid point 135 (60/126) ======================= q-point: ( 0.08 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( 5.662 -12.673 0.909) 13.910 2.206 ( 3.729 -4.817 2.492) 6.582 2.273 ( 2.088 2.053 -1.137) 3.141 2.391 ( 3.048 -1.066 -1.859) 3.726 2.625 ( 1.552 -0.422 5.150) 5.395 2.822 ( 0.868 0.635 -3.664) 3.819 3.110 ( 0.567 -5.956 0.501) 6.003 3.381 ( 30.585 -0.417 0.277) 30.589 3.554 ( -4.696 24.313 -0.506) 24.767 4.496 ( -16.083 -4.297 -1.081) 16.682 5.496 ( -19.403 -3.266 0.425) 19.681 5.668 ( -32.129 0.798 0.174) 32.139 7.365 ( 11.848 -4.525 -0.263) 12.686 7.547 ( 16.343 -0.364 0.497) 16.354 8.583 ( 18.468 0.001 -0.187) 18.469 9.276 ( -0.627 -9.008 -1.841) 9.216 9.744 ( -6.491 -5.368 0.740) 8.455 11.608 ( -62.730 3.482 -0.340) 62.828 15.181 ( 7.327 -7.013 -9.574) 13.947 20.344 ( -4.956 12.823 6.347) 15.142 22.456 ( 15.179 -0.067 0.708) 15.195 ======================= Grid point 139 (61/126) ======================= q-point: ( 0.08 0.67 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 9.670 -11.437 2.770) 15.231 2.186 ( 3.408 -4.330 5.983) 8.134 2.328 ( 0.819 0.425 0.320) 0.976 2.440 ( 5.098 -2.501 -5.314) 7.777 2.614 ( 0.677 -1.896 5.805) 6.144 2.818 ( -3.155 2.537 -4.886) 6.345 3.031 ( 1.560 -3.948 -0.491) 4.274 3.770 ( 7.526 -3.674 0.024) 8.375 3.926 ( -11.071 26.133 -2.209) 28.468 4.342 ( 12.164 -3.178 -1.654) 12.681 5.082 ( -17.111 -0.193 1.792) 17.205 5.139 ( -24.823 4.480 1.143) 25.250 7.505 ( 13.110 -7.326 -0.670) 15.033 7.730 ( 8.650 -5.314 1.144) 10.216 8.900 ( 14.177 -1.837 -0.433) 14.302 9.105 ( 4.602 -10.461 -2.392) 11.676 9.503 ( -4.579 -6.004 0.575) 7.573 10.703 ( -49.554 21.667 0.054) 54.084 15.189 ( 3.260 -2.935 -14.861) 15.495 20.453 ( -9.133 12.177 9.107) 17.738 22.682 ( 10.897 -4.125 0.844) 11.682 ======================= Grid point 142 (62/126) ======================= q-point: ( 0.08 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 3.160 -10.782 9.471) 14.695 1.589 ( 16.181 -14.570 4.954) 22.330 2.178 ( 1.186 -5.490 -2.573) 6.178 2.296 ( 5.346 -3.203 -4.509) 7.692 2.486 ( 1.066 -5.418 7.022) 8.933 2.662 ( 5.794 -0.825 3.966) 7.069 2.953 ( 8.176 2.752 1.135) 8.701 3.150 ( 0.169 0.250 -4.248) 4.259 3.994 ( -1.068 -26.172 -4.828) 26.635 4.823 ( -3.062 34.347 -0.186) 34.483 5.910 ( -22.052 0.335 1.102) 22.082 6.222 ( -23.145 -0.225 -0.479) 23.151 6.728 ( 18.174 -9.865 0.557) 20.686 7.355 ( 5.352 0.508 0.554) 5.405 8.186 ( 17.299 -3.304 -0.344) 17.615 8.718 ( 2.915 -18.304 -4.273) 19.021 9.420 ( -1.255 -14.008 -0.354) 14.069 12.738 ( -38.756 1.325 -0.638) 38.784 15.487 ( 12.657 2.212 -52.295) 53.850 20.764 ( -6.699 19.272 27.880) 34.548 21.953 ( 13.639 -11.130 2.503) 17.781 ======================= Grid point 146 (63/126) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 6.374 -6.374 13.584) 16.303 1.639 ( 11.652 -11.652 6.984) 17.898 2.105 ( 10.125 -10.125 -2.555) 14.546 2.345 ( 3.327 -3.327 -6.054) 7.667 2.429 ( 5.337 -5.337 7.395) 10.567 2.710 ( 1.359 -1.359 5.661) 5.978 3.120 ( -3.036 3.036 -4.608) 6.298 3.234 ( 12.425 -12.425 0.656) 17.584 3.591 ( 11.632 -11.632 -6.307) 17.618 5.247 ( -20.805 20.805 -2.636) 29.541 5.686 ( -11.721 11.721 1.236) 16.622 5.857 ( -13.228 13.228 1.399) 18.760 6.805 ( 13.718 -13.718 0.302) 19.403 7.427 ( 3.259 -3.259 1.157) 4.752 8.372 ( 12.829 -12.829 -0.298) 18.145 8.549 ( 11.867 -11.867 -6.342) 17.941 9.231 ( 6.112 -6.112 -0.443) 8.654 12.272 ( -22.266 22.266 0.772) 31.499 15.649 ( 6.504 -6.504 -57.501) 58.232 20.894 ( -14.968 14.968 28.755) 35.707 22.000 ( 15.136 -15.136 1.810) 21.482 ======================= Grid point 152 (64/126) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -22.668 -0.000 0.000) 22.668 1.298 ( -19.795 -0.000 0.000) 19.795 2.203 ( -18.057 -0.000 0.000) 18.057 2.282 ( 1.536 0.000 -0.000) 1.536 2.363 ( -0.725 -0.000 0.000) 0.725 2.573 ( 2.872 0.000 -0.000) 2.872 2.803 ( 1.302 0.000 -0.000) 1.302 3.241 ( -1.011 -0.000 0.000) 1.011 4.106 ( -25.218 -0.000 0.000) 25.218 4.848 ( 35.833 0.000 -0.000) 35.833 6.267 ( -4.926 -0.000 0.000) 4.926 6.367 ( -7.022 -0.000 0.000) 7.022 6.504 ( -0.260 -0.000 0.000) 0.260 7.295 ( 1.148 0.000 -0.000) 1.148 7.994 ( -3.263 -0.000 0.000) 3.263 8.761 ( -14.734 -0.000 0.000) 14.734 9.456 ( -15.386 -0.000 0.000) 15.386 13.179 ( -1.420 -0.000 0.000) 1.420 17.062 ( 44.109 0.000 -0.000) 44.109 19.813 ( 1.582 0.000 -0.000) 1.582 21.719 ( -14.361 -0.000 0.000) 14.361 ======================= Grid point 153 (65/126) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.267 ( 0.000 -0.000 14.433) 14.433 0.267 ( 0.000 -0.000 14.433) 14.433 0.639 ( 0.000 -0.000 34.946) 34.946 2.292 ( -0.000 0.000 -4.016) 4.016 2.292 ( -0.000 0.000 -4.016) 4.016 2.668 ( 0.000 -0.000 2.093) 2.093 2.668 ( 0.000 -0.000 2.093) 2.093 3.215 ( -0.000 0.000 -1.174) 1.174 3.867 ( -0.000 0.000 -6.579) 6.579 6.101 ( 0.000 -0.000 0.764) 0.764 6.101 ( 0.000 -0.000 0.764) 0.764 6.484 ( -0.000 0.000 -1.006) 1.006 6.484 ( -0.000 0.000 -1.006) 1.006 7.330 ( 0.000 -0.000 0.214) 0.214 7.330 ( 0.000 -0.000 0.214) 0.214 7.495 ( -0.000 0.000 -0.062) 0.062 8.905 ( -0.000 0.000 -1.866) 1.866 13.129 ( -0.000 0.000 -0.008) 0.008 13.129 ( -0.000 0.000 -0.008) 0.008 20.417 ( 0.000 -0.000 6.059) 6.059 22.863 ( -0.000 0.000 -4.791) 4.791 ======================= Grid point 154 (66/126) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 10.868 -0.000 9.754) 14.603 1.382 ( 18.145 0.000 3.922) 18.564 2.198 ( -0.190 0.000 -3.739) 3.744 2.211 ( 10.366 0.000 -2.604) 10.688 2.473 ( 7.362 -0.000 8.101) 10.947 2.604 ( -3.809 -0.000 1.168) 3.984 2.880 ( -0.958 -0.000 4.453) 4.555 3.155 ( -0.989 0.000 -4.838) 4.938 4.006 ( 26.583 0.000 -5.128) 27.074 4.851 ( -34.779 -0.000 0.391) 34.781 6.283 ( 4.605 0.000 0.841) 4.682 6.391 ( 6.602 0.000 1.034) 6.682 6.483 ( 0.657 0.000 -1.097) 1.279 7.300 ( -1.227 -0.000 0.197) 1.243 7.988 ( 3.280 0.000 -0.257) 3.290 8.691 ( 19.670 0.000 -4.441) 20.165 9.433 ( 15.062 0.000 -0.375) 15.066 13.179 ( 1.425 0.000 0.000) 1.425 15.313 ( 0.644 0.000 -56.767) 56.771 20.832 ( -20.860 -0.000 28.487) 35.308 21.809 ( 11.296 0.000 3.102) 11.714 ======================= Grid point 155 (67/126) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 5.063 0.000 -0.428) 5.081 2.176 ( -1.210 -0.000 0.290) 1.244 2.192 ( -3.870 -0.000 -0.352) 3.886 2.253 ( 4.895 0.000 0.060) 4.896 2.446 ( 2.695 0.000 0.169) 2.700 2.541 ( -8.754 -0.000 1.651) 8.908 2.931 ( -2.478 0.000 -1.830) 3.081 3.249 ( 0.936 -0.000 0.538) 1.080 3.330 ( 0.895 -0.000 0.875) 1.252 4.905 ( 1.521 0.000 -0.476) 1.593 6.463 ( -0.190 -0.000 0.418) 0.459 6.507 ( 0.271 0.000 -0.434) 0.511 6.623 ( -0.282 -0.000 -0.024) 0.283 7.241 ( -0.052 -0.000 0.017) 0.055 8.047 ( 0.073 -0.000 0.047) 0.087 9.411 ( 0.056 0.000 -1.698) 1.699 9.947 ( 0.216 -0.000 1.148) 1.168 13.233 ( -0.003 -0.000 0.000) 0.003 15.043 ( 16.279 0.000 0.568) 16.289 20.194 ( -10.608 -0.000 -0.219) 10.610 22.051 ( -1.267 -0.000 -0.003) 1.267 ======================= Grid point 165 (68/126) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 12.870 12.870 4.572) 18.766 1.881 ( 6.558 6.558 3.437) 9.891 2.277 ( 1.524 1.524 0.696) 2.265 2.446 ( 0.243 0.243 1.989) 2.018 2.554 ( 3.128 3.128 -2.746) 5.207 2.847 ( 6.083 6.083 1.495) 8.732 3.119 ( -2.092 -2.092 -3.720) 4.753 3.680 ( 8.751 8.751 0.028) 12.376 4.200 ( 15.246 15.246 -1.931) 21.648 4.515 ( -19.568 -19.568 -2.910) 27.826 5.155 ( -13.190 -13.190 1.208) 18.693 5.236 ( -16.952 -16.952 2.007) 24.058 7.335 ( 13.020 13.020 -0.484) 18.420 7.571 ( 5.373 5.373 1.246) 7.700 8.818 ( 9.825 9.825 -0.405) 13.901 8.989 ( 8.355 8.355 -0.751) 11.840 9.411 ( 2.390 2.390 -0.533) 3.422 11.207 ( -31.991 -31.991 0.389) 45.244 16.271 ( -14.511 -14.511 -30.913) 37.105 20.002 ( -3.747 -3.747 20.593) 21.264 22.495 ( 10.876 10.876 1.198) 15.427 ======================= Grid point 166 (69/126) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( -0.000 4.038 0.000) 4.038 2.259 ( 0.000 1.059 0.000) 1.059 2.382 ( -0.000 5.477 0.000) 5.477 2.482 ( 0.000 4.546 0.000) 4.546 2.603 ( 0.000 1.640 0.000) 1.640 2.826 ( 0.000 -2.081 0.000) 2.081 3.148 ( 0.000 -2.540 0.000) 2.540 3.226 ( -0.000 -2.962 0.000) 2.962 4.014 ( 0.000 -30.109 0.000) 30.109 4.064 ( -0.000 34.118 0.000) 34.118 4.970 ( -0.000 -34.834 0.000) 34.834 5.332 ( 0.000 -7.813 0.000) 7.813 7.615 ( 0.000 11.919 0.000) 11.919 7.866 ( 0.000 13.370 0.000) 13.370 8.907 ( 0.000 14.860 0.000) 14.860 9.364 ( 0.000 -0.364 0.000) 0.364 9.639 ( 0.000 -8.155 0.000) 8.155 10.296 ( 0.000 -65.628 0.000) 65.628 15.412 ( 0.000 -0.053 0.000) 0.053 20.081 ( 0.000 -3.001 0.000) 3.001 22.719 ( 0.000 12.226 0.000) 12.226 ======================= Grid point 169 (70/126) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 1.679 23.358 0.000) 23.419 1.773 ( 8.917 14.111 0.000) 16.692 2.258 ( 0.719 -0.287 -0.000) 0.774 2.414 ( 3.596 -0.243 -0.000) 3.605 2.422 ( -0.645 0.595 0.000) 0.878 2.663 ( 12.869 7.483 -0.000) 14.886 2.879 ( 11.367 -3.628 -0.000) 11.932 3.232 ( -1.701 -0.425 0.000) 1.753 4.174 ( -1.260 -32.246 -0.000) 32.270 4.515 ( -3.560 18.311 0.000) 18.654 5.905 ( -26.722 1.849 0.000) 26.786 6.236 ( -25.015 0.053 0.000) 25.016 6.896 ( 21.410 8.507 -0.000) 23.038 7.329 ( 5.937 -1.082 -0.000) 6.035 8.230 ( 17.335 0.850 -0.000) 17.356 9.060 ( 0.879 13.941 0.000) 13.969 9.693 ( -3.111 11.311 0.000) 11.731 12.737 ( -43.838 -0.461 0.000) 43.840 16.326 ( 4.043 -36.337 -0.000) 36.562 19.825 ( -0.230 3.508 0.000) 3.516 22.055 ( 13.182 5.961 -0.000) 14.467 ======================= Grid point 170 (71/126) ======================= q-point: ( 0.12 0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 12.653 12.653 2.243) 18.034 2.075 ( 3.812 3.812 2.758) 6.056 2.333 ( 1.347 1.347 -0.306) 1.930 2.489 ( 2.291 2.291 2.845) 4.312 2.660 ( 2.242 2.242 -2.047) 3.773 2.920 ( -1.903 -1.903 -4.515) 5.256 3.056 ( -0.925 -0.925 1.458) 1.959 3.683 ( -9.897 -9.897 0.066) 13.997 3.823 ( -15.827 -15.827 -3.822) 22.707 4.552 ( -17.206 -17.206 1.888) 24.405 4.748 ( 11.172 11.172 -0.697) 15.815 4.861 ( -0.209 -0.209 1.407) 1.437 7.780 ( 10.039 10.039 -1.003) 14.232 7.801 ( 6.190 6.190 1.391) 8.864 9.126 ( 6.231 6.231 -0.558) 8.830 9.249 ( 4.925 4.925 0.191) 6.967 9.430 ( -1.056 -1.056 0.007) 1.493 9.864 ( -36.430 -36.430 0.007) 51.520 15.765 ( -11.166 -11.166 -13.179) 20.568 19.941 ( -0.051 -0.051 8.653) 8.653 22.809 ( 5.847 5.847 0.573) 8.288 ======================= Grid point 171 (72/126) ======================= q-point: ( 0.12 -0.62 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( -4.235 6.774 -2.571) 8.393 2.248 ( -5.981 2.214 -2.877) 6.997 2.352 ( -5.081 3.060 0.709) 5.973 2.604 ( -1.156 3.918 -1.455) 4.336 2.630 ( -0.174 3.245 0.404) 3.275 2.788 ( 1.300 -3.311 3.779) 5.189 3.085 ( -0.709 -1.091 -1.630) 2.086 3.380 ( 17.883 -6.902 4.942) 19.795 3.519 ( 6.955 -21.909 -0.136) 22.987 4.384 ( 6.541 -28.254 -2.401) 29.100 4.684 ( 4.457 23.406 0.011) 23.827 5.112 ( -11.161 -5.175 -0.035) 12.303 7.842 ( -1.307 12.379 0.156) 12.449 7.987 ( -7.400 5.930 -0.377) 9.490 9.156 ( 0.314 9.962 0.515) 9.980 9.318 ( 19.287 -47.777 -0.032) 51.524 9.333 ( -3.680 1.908 0.781) 4.218 9.465 ( -2.430 -6.977 -0.349) 7.396 15.413 ( 2.891 -2.781 8.355) 9.269 20.052 ( 2.553 -3.064 -5.391) 6.706 22.888 ( -1.755 6.491 -0.398) 6.736 ======================= Grid point 173 (73/126) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 2.645 16.604 0.000) 16.813 2.071 ( 1.592 7.648 0.000) 7.812 2.323 ( 2.638 4.040 0.000) 4.825 2.410 ( 1.410 -0.554 -0.000) 1.516 2.470 ( 4.609 -2.453 -0.000) 5.221 2.904 ( 2.530 0.269 -0.000) 2.544 3.163 ( -3.638 -0.932 0.000) 3.755 3.340 ( 35.382 1.769 -0.000) 35.426 3.597 ( -2.020 -23.238 -0.000) 23.326 4.537 ( -17.547 1.766 0.000) 17.635 5.489 ( -18.425 4.282 0.000) 18.916 5.651 ( -33.952 -0.127 0.000) 33.952 7.376 ( 11.736 4.147 -0.000) 12.447 7.521 ( 16.397 1.518 -0.000) 16.467 8.593 ( 18.613 -0.469 -0.000) 18.618 9.280 ( -0.161 7.402 0.000) 7.404 9.755 ( -6.894 5.269 0.000) 8.677 11.627 ( -63.448 -3.984 0.000) 63.573 15.793 ( 1.463 -25.024 -0.000) 25.067 19.934 ( -0.748 8.165 0.000) 8.199 22.417 ( 15.883 1.929 -0.000) 16.000 ======================= Grid point 174 (74/126) ======================= q-point: ( 0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.187 ( 2.114 2.114 2.197) 3.710 2.319 ( 3.181 3.181 -1.655) 4.794 2.444 ( 7.295 7.295 1.189) 10.385 2.603 ( 3.267 3.267 3.521) 5.809 2.715 ( 0.524 0.524 -1.360) 1.549 2.819 ( -1.951 -1.951 -5.255) 5.935 2.998 ( -2.242 -2.242 4.197) 5.260 3.150 ( -13.869 -13.869 0.070) 19.614 3.340 ( -8.714 -8.714 -4.639) 13.168 3.915 ( -14.430 -14.430 1.397) 20.454 4.996 ( 4.754 4.754 1.535) 6.895 5.074 ( 5.311 5.311 -1.170) 7.602 8.003 ( 3.453 3.453 1.244) 5.039 8.099 ( 6.268 6.268 -1.397) 8.974 8.582 ( -26.867 -26.867 0.116) 37.996 9.301 ( 2.899 2.899 -0.577) 4.140 9.365 ( -0.912 -0.912 0.334) 1.332 9.369 ( 0.654 0.654 0.800) 1.223 15.438 ( -5.710 -5.710 -3.689) 8.878 19.959 ( 0.635 0.635 2.164) 2.343 22.967 ( 2.580 2.580 0.124) 3.650 ======================= Grid point 177 (75/126) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.186 ( 5.757 0.735 -0.000) 5.803 2.199 ( 0.378 4.769 0.000) 4.784 2.439 ( 5.316 -5.730 -0.000) 7.816 2.454 ( 3.441 -0.196 -0.000) 3.447 2.536 ( 0.324 6.907 0.000) 6.915 2.900 ( 0.888 -3.652 -0.000) 3.758 3.115 ( -5.148 7.495 0.000) 9.093 3.239 ( -2.207 -9.870 -0.000) 10.114 4.012 ( -29.531 -2.154 0.000) 29.610 4.061 ( 33.554 1.958 -0.000) 33.611 4.986 ( -34.981 1.502 0.000) 35.013 5.322 ( -7.313 -0.094 0.000) 7.314 7.611 ( 11.794 -0.177 -0.000) 11.795 7.869 ( 13.513 0.605 -0.000) 13.527 8.907 ( 14.841 -0.419 -0.000) 14.846 9.334 ( -0.240 -0.722 -0.000) 0.761 9.652 ( -8.395 0.094 0.000) 8.395 10.297 ( -65.632 -0.371 0.000) 65.633 15.425 ( -0.008 -14.426 -0.000) 14.426 20.077 ( -2.992 9.578 0.000) 10.034 22.719 ( 12.228 0.823 -0.000) 12.256 ======================= Grid point 178 (76/126) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.233 ( -0.000 -0.000 1.887) 1.887 2.346 ( -0.000 -0.000 -3.515) 3.515 2.632 ( -0.000 -0.000 3.103) 3.103 2.672 ( 0.000 0.000 1.293) 1.293 2.717 ( -0.000 -0.000 -0.850) 0.850 2.834 ( -0.000 -0.000 -3.568) 3.568 2.843 ( -0.000 -0.000 0.003) 0.003 2.925 ( -0.000 -0.000 6.125) 6.125 3.176 ( -0.000 -0.000 -5.168) 5.168 3.583 ( -0.000 -0.000 0.008) 0.008 5.108 ( -0.000 -0.000 1.569) 1.569 5.172 ( -0.000 -0.000 -1.289) 1.289 7.932 ( -0.000 -0.000 -0.001) 0.001 8.156 ( 0.000 0.000 1.534) 1.534 8.227 ( -0.000 -0.000 -1.598) 1.598 9.328 ( -0.000 -0.000 0.637) 0.637 9.355 ( -0.000 -0.000 -0.563) 0.563 9.390 ( -0.000 -0.000 0.891) 0.891 15.328 ( -0.000 -0.000 -0.654) 0.654 19.973 ( -0.000 -0.000 0.183) 0.183 23.016 ( -0.000 -0.000 -0.004) 0.004 ======================= Grid point 183 (77/126) ======================= q-point: (-0.88 -0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 9.662 -6.138 -0.000) 11.447 2.275 ( -0.896 3.198 0.000) 3.321 2.373 ( 2.655 -7.174 -0.000) 7.649 2.522 ( 4.592 -1.478 -0.000) 4.824 2.622 ( -0.902 2.481 0.000) 2.640 2.816 ( 0.186 -4.660 -0.000) 4.664 3.094 ( -0.271 -3.163 -0.000) 3.174 3.265 ( -9.332 18.009 0.000) 20.283 3.522 ( -21.808 6.923 0.000) 22.881 4.456 ( -27.122 9.285 0.000) 28.667 4.674 ( 23.332 3.603 -0.000) 23.609 5.111 ( -4.763 -10.661 -0.000) 11.676 7.829 ( 12.105 -2.173 -0.000) 12.299 8.005 ( 5.920 -6.231 -0.000) 8.595 9.143 ( 9.656 -0.275 -0.000) 9.660 9.281 ( -9.868 2.560 0.000) 10.195 9.331 ( -36.215 12.399 0.000) 38.279 9.476 ( -6.132 -2.133 0.000) 6.493 15.241 ( 1.757 -6.474 -0.000) 6.708 20.166 ( -5.970 8.392 0.000) 10.299 22.897 ( 6.204 -1.285 -0.000) 6.336 ======================= Grid point 187 (78/126) ======================= q-point: ( 0.12 0.62 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 2.638 -14.356 -0.365) 14.601 2.124 ( 5.814 -7.549 2.218) 9.783 2.208 ( 4.069 -1.276 -1.891) 4.665 2.357 ( 0.462 -0.061 -0.747) 0.880 2.522 ( 10.513 -0.571 2.508) 10.823 2.728 ( 5.576 5.517 -0.503) 7.860 2.983 ( 5.095 -0.938 2.176) 5.619 3.133 ( 0.505 -4.408 -1.014) 4.551 3.624 ( -2.477 25.253 0.436) 25.377 4.710 ( -6.386 -11.207 -1.654) 13.005 5.960 ( -27.721 -1.225 0.311) 27.750 6.230 ( -24.279 -0.310 -0.128) 24.281 7.040 ( 23.078 -5.366 0.085) 23.694 7.311 ( 6.645 1.964 0.150) 6.931 8.230 ( 16.664 -0.339 -0.099) 16.668 9.293 ( -0.905 -10.474 -1.875) 10.679 9.844 ( -3.735 -6.224 0.904) 7.315 12.703 ( -47.597 -0.227 -0.490) 47.601 14.978 ( 13.060 -8.193 -11.053) 18.970 20.422 ( -2.936 15.061 7.232) 16.963 22.184 ( 11.644 -0.150 0.925) 11.682 ======================= Grid point 192 (79/126) ======================= q-point: ( 0.12 0.62 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 6.652 -11.351 2.754) 13.442 2.105 ( 5.498 -6.293 5.489) 9.998 2.278 ( 4.774 -1.518 -1.966) 5.382 2.353 ( 3.361 -2.899 -3.352) 5.562 2.604 ( 0.679 -0.392 6.586) 6.633 2.868 ( -1.361 3.507 -5.937) 7.028 2.994 ( 2.899 -6.176 1.593) 7.006 3.363 ( 25.746 -1.271 -0.131) 25.777 4.091 ( -6.372 29.802 -0.302) 30.477 4.323 ( -4.513 -14.495 -2.472) 15.382 5.454 ( -22.698 0.127 0.710) 22.710 5.692 ( -29.872 1.736 0.762) 29.932 7.240 ( 14.753 -8.388 -0.263) 16.973 7.532 ( 11.253 -1.182 0.767) 11.341 8.578 ( 18.695 -0.833 -0.306) 18.716 9.039 ( 2.252 -14.884 -2.614) 15.279 9.597 ( -4.763 -9.536 0.602) 10.676 11.719 ( -54.464 8.293 -0.348) 55.093 15.084 ( 8.263 -3.625 -18.343) 20.442 20.622 ( -8.111 15.970 10.986) 21.012 22.424 ( 15.234 -3.926 1.154) 15.774 ======================= Grid point 196 (80/126) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 8.681 -8.681 4.314) 13.013 2.094 ( 5.437 -5.437 7.738) 10.909 2.303 ( 3.031 -3.031 0.456) 4.310 2.372 ( 4.301 -4.301 -7.052) 9.312 2.599 ( -0.311 0.311 6.649) 6.664 2.881 ( -3.440 3.440 -6.765) 8.333 2.957 ( 3.615 -3.615 1.619) 5.362 3.681 ( 8.568 -8.568 0.017) 12.117 4.093 ( 17.371 -17.371 -2.884) 24.735 4.392 ( -20.666 20.666 -2.540) 29.336 5.201 ( -12.943 12.943 0.852) 18.324 5.343 ( -15.781 15.781 2.749) 22.486 7.311 ( 12.274 -12.274 -0.560) 17.368 7.627 ( 5.738 -5.738 1.245) 8.210 8.799 ( 9.575 -9.575 -0.433) 13.548 8.900 ( 10.225 -10.225 -3.226) 14.816 9.410 ( 2.821 -2.821 0.495) 4.020 11.225 ( -32.443 32.443 0.389) 45.883 15.131 ( 3.816 -3.816 -21.050) 21.731 20.701 ( -13.322 13.322 11.977) 22.325 22.544 ( 10.499 -10.499 0.987) 14.881 ======================= Grid point 199 (81/126) ======================= q-point: ( 0.12 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 3.047 -6.167 16.703) 18.064 1.318 ( 21.654 -13.131 6.225) 26.078 1.912 ( 6.670 -22.529 1.443) 23.540 2.258 ( 4.924 -0.788 -4.443) 6.679 2.370 ( 0.931 -5.183 3.895) 6.550 2.692 ( 1.588 2.518 3.380) 4.504 2.963 ( 9.896 -2.741 2.204) 10.502 3.183 ( -2.463 3.759 -2.987) 5.396 3.517 ( -0.014 -20.403 -6.289) 21.350 5.478 ( -5.352 32.820 -1.210) 33.276 5.940 ( -14.496 2.954 1.244) 14.846 6.223 ( -20.602 0.497 -0.557) 20.616 6.531 ( 14.465 -10.291 0.884) 17.774 7.359 ( 3.440 -0.136 0.628) 3.500 8.075 ( 16.033 -8.772 -0.250) 18.278 8.366 ( 6.739 -18.198 -8.645) 21.244 9.159 ( 1.785 -12.147 -0.574) 12.290 12.782 ( -28.995 3.785 -0.059) 29.242 15.374 ( 20.866 -16.739 -66.722) 71.885 21.092 ( -3.621 8.015 24.911) 26.418 21.769 ( 5.988 -0.870 6.293) 8.730 ======================= Grid point 205 (82/126) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( -24.261 -0.000 0.000) 24.261 1.653 ( -17.030 -0.000 0.000) 17.030 2.250 ( 1.765 0.000 -0.000) 1.765 2.378 ( -0.749 -0.000 0.000) 0.749 2.444 ( -7.321 -0.000 0.000) 7.321 2.503 ( 4.467 0.000 -0.000) 4.467 2.793 ( -0.804 -0.000 0.000) 0.804 3.248 ( 0.282 0.000 -0.000) 0.282 4.186 ( 32.363 0.000 -0.000) 32.363 4.549 ( -19.606 -0.000 0.000) 19.606 6.360 ( -4.582 -0.000 0.000) 4.582 6.493 ( -5.883 -0.000 0.000) 5.883 6.508 ( -0.107 -0.000 0.000) 0.107 7.271 ( 1.292 0.000 -0.000) 1.292 8.033 ( -1.138 -0.000 0.000) 1.138 9.052 ( -14.777 -0.000 0.000) 14.777 9.724 ( -11.929 -0.000 0.000) 11.929 13.205 ( -1.274 -0.000 0.000) 1.274 16.260 ( 38.911 0.000 -0.000) 38.911 19.828 ( -3.429 -0.000 0.000) 3.429 21.917 ( -6.822 -0.000 0.000) 6.822 ======================= Grid point 207 (83/126) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 18.952 -0.000 5.661) 19.779 1.104 ( 5.120 -0.000 17.911) 18.628 1.859 ( 26.149 0.000 4.020) 26.457 2.202 ( -0.165 0.000 -4.554) 4.557 2.365 ( 4.379 -0.000 2.268) 4.931 2.663 ( -2.389 -0.000 1.699) 2.931 2.880 ( 1.696 -0.000 4.538) 4.845 3.209 ( -5.181 0.000 -2.552) 5.776 3.524 ( 20.941 0.000 -6.329) 21.877 5.523 ( -34.389 -0.000 -0.587) 34.394 6.200 ( 3.846 0.000 1.068) 3.991 6.267 ( 5.942 0.000 1.313) 6.085 6.471 ( 0.554 0.000 -1.374) 1.481 7.320 ( -0.823 -0.000 0.253) 0.861 7.885 ( 7.971 0.000 -0.229) 7.974 8.300 ( 21.428 0.000 -9.527) 23.450 9.145 ( 14.008 0.000 -0.604) 14.021 13.153 ( 1.192 0.000 -0.004) 1.192 15.079 ( 28.079 0.000 -70.852) 76.213 21.091 ( 5.012 -0.000 18.735) 19.394 21.742 ( -16.248 -0.000 12.296) 20.376 ======================= Grid point 208 (84/126) ======================= q-point: ( 0.17 0.58 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 14.954 0.000 -1.250) 15.007 2.022 ( 12.108 0.000 1.783) 12.239 2.167 ( 1.126 0.000 -1.417) 1.810 2.372 ( 4.141 0.000 -0.619) 4.187 2.386 ( -8.164 -0.000 -0.197) 8.166 2.688 ( -5.005 -0.000 4.329) 6.617 2.954 ( 0.094 -0.000 0.369) 0.381 3.131 ( 5.336 0.000 -0.785) 5.394 3.648 ( -25.542 -0.000 0.758) 25.553 4.767 ( 12.722 0.000 -1.834) 12.853 6.442 ( 2.234 0.000 0.560) 2.304 6.497 ( 0.753 0.000 -0.642) 0.989 6.598 ( 2.768 0.000 0.216) 2.776 7.252 ( -1.028 -0.000 0.061) 1.030 8.042 ( 0.501 0.000 -0.018) 0.501 9.303 ( 10.987 0.000 -1.887) 11.148 9.881 ( 6.527 0.000 0.971) 6.599 13.226 ( 0.752 0.000 0.002) 0.752 14.801 ( 9.181 0.000 -12.169) 15.244 20.451 ( -15.906 -0.000 7.550) 17.607 22.063 ( 0.314 -0.000 1.018) 1.065 ======================= Grid point 223 (85/126) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.211 ( -0.000 4.013 0.000) 4.013 2.273 ( 0.000 0.485 0.000) 0.485 2.497 ( -0.000 6.471 0.000) 6.471 2.568 ( 0.000 4.198 0.000) 4.198 2.642 ( 0.000 2.679 -0.000) 2.679 2.779 ( 0.000 -2.566 0.000) 2.566 3.102 ( 0.000 -2.184 0.000) 2.184 3.164 ( -0.000 -3.523 0.000) 3.523 3.450 ( 0.000 -27.118 0.000) 27.118 4.325 ( -0.000 -31.294 0.000) 31.294 4.639 ( 0.000 24.958 0.000) 24.958 5.222 ( 0.000 -4.194 0.000) 4.194 7.852 ( 0.000 11.924 0.000) 11.924 8.063 ( 0.000 7.415 0.000) 7.415 9.129 ( 0.000 -53.159 0.000) 53.159 9.148 ( -0.000 10.085 0.000) 10.085 9.371 ( 0.000 0.895 0.000) 0.895 9.494 ( 0.000 -7.296 0.000) 7.296 15.384 ( 0.000 -2.310 0.000) 2.310 20.027 ( 0.000 -2.497 0.000) 2.497 22.903 ( 0.000 6.883 0.000) 6.883 ======================= Grid point 226 (86/126) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 0.041 17.874 0.000) 17.874 2.019 ( 4.264 11.293 0.000) 12.071 2.257 ( 3.637 0.258 -0.000) 3.646 2.393 ( 0.302 -2.540 -0.000) 2.558 2.412 ( 1.527 1.141 -0.000) 1.907 2.731 ( 23.491 -3.280 -0.000) 23.719 2.863 ( 2.365 4.163 0.000) 4.787 3.216 ( -1.891 -0.740 0.000) 2.031 3.627 ( -1.084 -23.448 -0.000) 23.474 4.769 ( -6.894 7.998 0.000) 10.559 5.946 ( -27.727 2.049 0.000) 27.803 6.237 ( -25.109 -0.047 0.000) 25.109 7.035 ( 23.891 5.688 -0.000) 24.559 7.302 ( 5.827 -1.560 -0.000) 6.032 8.237 ( 16.854 0.018 -0.000) 16.854 9.289 ( -0.568 9.028 0.000) 9.046 9.862 ( -3.969 5.995 0.000) 7.189 12.726 ( -46.863 -0.665 0.000) 46.868 15.690 ( 8.261 -29.469 -0.000) 30.605 19.947 ( -0.525 9.218 0.000) 9.233 22.132 ( 12.150 2.598 -0.000) 12.424 ======================= Grid point 228 (87/126) ======================= q-point: ( 0.17 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( -1.789 1.789 -3.961) 4.700 2.284 ( -0.577 0.577 1.934) 2.099 2.476 ( -9.285 9.285 -1.932) 13.272 2.674 ( -3.165 3.165 -2.693) 5.224 2.680 ( -1.039 1.039 2.537) 2.932 2.731 ( 1.785 -1.785 2.714) 3.706 3.065 ( 0.801 -0.801 -3.031) 3.236 3.150 ( 13.556 -13.556 0.345) 19.175 3.237 ( 9.628 -9.628 6.145) 14.939 3.952 ( 15.395 -15.395 -2.709) 21.940 5.028 ( -4.822 4.822 -1.938) 7.089 5.046 ( -5.215 5.215 1.892) 7.613 8.031 ( -3.134 3.134 -1.745) 4.764 8.067 ( -6.080 6.080 1.967) 8.820 8.585 ( 26.434 -26.434 -0.217) 37.384 9.287 ( -2.905 2.905 0.864) 4.198 9.368 ( -0.782 0.782 0.291) 1.143 9.382 ( 0.653 -0.653 -0.670) 1.141 15.362 ( 2.148 -2.148 4.241) 5.216 20.005 ( 1.693 -1.693 -2.708) 3.615 22.970 ( -2.417 2.417 -0.181) 3.423 ======================= Grid point 230 (88/126) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( 3.527 -1.496 -0.000) 3.831 2.193 ( 0.258 4.871 0.000) 4.877 2.326 ( 5.908 -5.791 -0.000) 8.273 2.397 ( 2.553 -0.940 -0.000) 2.721 2.544 ( -0.712 10.331 0.000) 10.355 2.862 ( 3.795 -4.057 -0.000) 5.556 3.197 ( -3.295 5.327 0.000) 6.264 3.284 ( -2.355 -7.622 -0.000) 7.978 3.374 ( 34.861 1.347 -0.000) 34.887 4.536 ( -22.291 -1.219 0.000) 22.324 5.537 ( -16.394 0.173 0.000) 16.395 5.655 ( -33.692 0.472 0.000) 33.696 7.411 ( 8.727 -0.431 -0.000) 8.737 7.545 ( 20.185 0.861 -0.000) 20.203 8.584 ( 18.289 -0.319 -0.000) 18.291 9.351 ( -1.365 -0.489 0.000) 1.450 9.806 ( -7.252 -0.088 0.000) 7.252 11.581 ( -65.614 -0.707 0.000) 65.618 15.376 ( 5.636 -18.162 -0.000) 19.016 20.133 ( -2.698 12.350 0.000) 12.642 22.446 ( 15.438 1.251 -0.000) 15.489 ======================= Grid point 235 (89/126) ======================= q-point: (-0.83 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( 8.867 -10.321 -0.000) 13.607 2.280 ( 0.482 3.527 0.000) 3.559 2.317 ( 3.561 -3.975 -0.000) 5.337 2.434 ( 4.176 -2.003 -0.000) 4.631 2.650 ( -1.955 3.994 0.000) 4.446 2.812 ( 0.658 -5.166 -0.000) 5.208 3.105 ( -0.687 -4.693 -0.000) 4.743 3.426 ( -7.450 22.435 0.000) 23.640 3.865 ( 0.697 -6.571 -0.000) 6.608 4.241 ( 7.706 9.328 0.000) 12.099 5.038 ( -32.476 4.068 0.000) 32.730 5.239 ( -9.138 -7.873 0.000) 12.062 7.589 ( 12.323 -2.464 -0.000) 12.567 7.834 ( 11.990 -3.935 -0.000) 12.620 8.906 ( 14.886 0.139 -0.000) 14.887 9.258 ( 0.979 -7.030 -0.000) 7.098 9.612 ( -7.567 -4.061 0.000) 8.587 10.393 ( -61.325 10.494 0.000) 62.216 15.197 ( 3.301 -9.379 -0.000) 9.943 20.286 ( -6.350 12.081 0.000) 13.649 22.726 ( 11.582 -0.325 -0.000) 11.587 ======================= Grid point 240 (90/126) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( 11.397 -11.397 -0.000) 16.117 2.311 ( 1.866 -1.866 -0.000) 2.639 2.323 ( -1.632 1.632 0.000) 2.308 2.466 ( 4.355 -4.355 -0.000) 6.159 2.665 ( -2.311 2.311 0.000) 3.269 2.746 ( 2.242 -2.242 -0.000) 3.171 3.051 ( 1.581 -1.581 -0.000) 2.235 3.620 ( -17.479 17.479 0.000) 24.719 3.690 ( -9.429 9.429 0.000) 13.334 4.664 ( 12.355 -12.355 -0.000) 17.473 4.715 ( -18.073 18.073 0.000) 25.558 4.926 ( 0.016 -0.016 -0.000) 0.023 7.722 ( 9.449 -9.449 -0.000) 13.364 7.878 ( 6.214 -6.214 -0.000) 8.788 9.094 ( 6.096 -6.096 -0.000) 8.622 9.188 ( 6.027 -6.027 -0.000) 8.524 9.452 ( -0.710 0.710 0.000) 1.005 9.864 ( -36.780 36.780 0.000) 52.014 15.140 ( 4.447 -4.447 -0.000) 6.289 20.342 ( -9.800 9.800 0.000) 13.860 22.840 ( 5.026 -5.026 -0.000) 7.108 ======================= Grid point 244 (91/126) ======================= q-point: ( 0.17 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 3.205 -11.240 2.405) 11.933 1.930 ( 12.858 -12.137 3.573) 18.039 2.182 ( 3.696 -1.359 -2.713) 4.782 2.305 ( 1.844 -4.419 -1.950) 5.170 2.568 ( 3.379 3.658 3.182) 5.910 2.793 ( 7.469 0.190 0.977) 7.535 2.940 ( 0.352 -1.441 3.877) 4.151 3.084 ( 3.807 -1.396 -3.880) 5.612 4.180 ( -2.995 30.299 1.047) 30.465 4.401 ( -2.887 -19.786 -3.221) 20.253 5.935 ( -26.476 -1.072 0.590) 26.504 6.223 ( -23.373 -0.400 -0.187) 23.378 6.908 ( 20.304 -8.082 0.207) 21.855 7.345 ( 7.075 1.429 0.279) 7.224 8.218 ( 17.054 -1.048 -0.197) 17.087 9.014 ( 0.633 -17.858 -2.683) 18.070 9.673 ( -2.865 -11.351 0.682) 11.727 12.705 ( -44.495 0.464 -0.837) 44.505 14.860 ( 14.363 -4.860 -20.865) 25.793 20.751 ( -4.904 19.052 12.139) 23.117 22.144 ( 12.200 -4.669 1.490) 13.147 ======================= Grid point 249 (92/126) ======================= q-point: ( 0.17 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 5.404 -6.541 5.879) 10.323 1.959 ( 9.704 -8.639 7.249) 14.878 2.216 ( 5.493 -5.341 -1.080) 7.737 2.287 ( 4.356 -3.476 -6.466) 8.537 2.610 ( -0.471 0.092 7.230) 7.246 2.872 ( 4.758 -4.851 -0.544) 6.817 2.954 ( -2.737 4.170 -1.838) 5.316 3.335 ( 22.664 -1.784 -0.792) 22.747 3.912 ( 2.213 -25.841 -3.686) 26.196 4.689 ( -10.440 30.357 -1.289) 32.128 5.522 ( -19.585 6.868 0.821) 20.770 5.743 ( -24.668 4.007 1.322) 25.026 7.048 ( 14.905 -11.376 -0.116) 18.751 7.500 ( 7.396 -2.168 0.903) 7.760 8.531 ( 17.384 -4.711 -0.313) 18.014 8.731 ( 7.041 -16.430 -3.985) 18.314 9.397 ( -0.868 -10.530 0.363) 10.572 11.935 ( -40.622 14.391 0.144) 43.096 15.011 ( 9.543 -5.033 -25.724) 27.895 20.951 ( -12.248 17.999 13.790) 25.771 22.283 ( 16.011 -11.133 0.895) 19.522 ======================= Grid point 256 (93/126) ======================= q-point: ( 0.17 0.33 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 8.275 -8.275 17.315) 20.899 1.046 ( 18.495 -18.495 7.470) 27.202 1.450 ( 17.110 -17.110 11.454) 26.772 2.242 ( 1.887 -1.887 -5.663) 6.260 2.290 ( 2.450 -2.450 -0.329) 3.481 2.727 ( -0.142 0.142 2.661) 2.668 2.843 ( 7.060 -7.060 1.728) 10.132 3.260 ( 1.577 -1.577 -3.819) 4.422 3.329 ( -5.162 5.162 -1.796) 7.517 5.979 ( -12.021 12.021 -0.301) 17.003 6.056 ( -11.688 11.688 -0.300) 16.532 6.264 ( -3.592 3.592 -0.318) 5.090 6.355 ( 4.848 -4.848 0.811) 6.905 7.349 ( 0.944 -0.944 0.539) 1.439 7.847 ( 13.719 -13.719 -0.151) 19.403 8.019 ( 17.233 -17.233 -13.334) 27.780 8.984 ( 5.750 -5.750 -1.121) 8.209 12.915 ( -11.127 11.127 0.330) 15.739 14.768 ( 44.835 -44.835 -66.642) 91.986 20.941 ( 15.233 -15.233 11.313) 24.332 22.065 ( -22.987 22.987 13.328) 35.134 ======================= Grid point 258 (94/126) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( -18.841 -0.000 0.000) 18.841 1.951 ( -13.996 -0.000 0.000) 13.996 2.216 ( 1.812 0.000 -0.000) 1.812 2.398 ( 6.534 0.000 -0.000) 6.534 2.399 ( -2.557 -0.000 0.000) 2.557 2.498 ( 0.856 0.000 -0.000) 0.856 2.842 ( -3.713 -0.000 0.000) 3.713 3.234 ( 0.665 0.000 -0.000) 0.665 3.638 ( 23.498 0.000 -0.000) 23.498 4.831 ( -9.308 -0.000 0.000) 9.308 6.435 ( -2.958 -0.000 0.000) 2.958 6.508 ( 0.162 0.000 -0.000) 0.162 6.585 ( -3.461 -0.000 0.000) 3.461 7.249 ( 0.894 0.000 -0.000) 0.894 8.046 ( -0.308 -0.000 0.000) 0.308 9.295 ( -9.620 -0.000 0.000) 9.620 9.901 ( -6.258 -0.000 0.000) 6.258 13.225 ( -0.755 -0.000 0.000) 0.755 15.578 ( 31.772 0.000 -0.000) 31.772 19.952 ( -9.580 -0.000 0.000) 9.580 22.006 ( -3.030 -0.000 0.000) 3.030 ======================= Grid point 260 (95/126) ======================= q-point: ( 0.21 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 15.564 -0.000 8.778) 17.868 0.942 ( 20.180 -0.000 14.463) 24.827 1.333 ( 18.475 -0.000 19.316) 26.728 2.204 ( -0.095 0.000 -5.050) 5.051 2.276 ( 5.114 0.000 -3.262) 6.066 2.697 ( -1.150 -0.000 2.034) 2.336 2.792 ( 6.783 -0.000 2.424) 7.203 3.236 ( 5.347 0.000 -3.509) 6.396 3.433 ( -15.210 -0.000 -1.579) 15.291 6.108 ( -16.207 -0.000 -0.401) 16.212 6.141 ( 2.174 -0.000 1.218) 2.492 6.201 ( -7.666 -0.000 0.355) 7.675 6.462 ( 0.317 0.000 -1.551) 1.583 7.331 ( -0.392 -0.000 0.290) 0.488 7.672 ( 13.348 0.000 -0.174) 13.349 7.814 ( 30.838 0.000 -13.646) 33.722 8.932 ( 7.435 0.000 -1.549) 7.595 13.135 ( 0.670 0.000 -0.009) 0.670 14.102 ( 70.823 0.000 -52.656) 88.252 20.766 ( 18.998 -0.000 9.676) 21.320 22.335 ( -35.121 -0.000 8.049) 36.031 ======================= Grid point 261 (96/126) ======================= q-point: ( 0.21 0.54 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 11.264 0.000 2.018) 11.444 1.759 ( 15.040 0.000 2.373) 15.226 2.149 ( 0.799 0.000 -2.235) 2.373 2.286 ( 5.161 0.000 -1.872) 5.490 2.522 ( -6.077 -0.000 0.297) 6.084 2.731 ( 1.178 -0.000 6.843) 6.944 2.941 ( 0.153 -0.000 3.071) 3.075 3.059 ( 2.189 0.000 -4.939) 5.402 4.208 ( -30.146 -0.000 1.519) 30.184 4.429 ( 20.767 0.000 -3.506) 21.061 6.381 ( 3.948 0.000 0.674) 4.005 6.481 ( 0.908 0.000 -0.815) 1.220 6.520 ( 5.170 0.000 0.460) 5.190 7.276 ( -1.432 -0.000 0.105) 1.436 8.026 ( 1.322 0.000 -0.089) 1.325 9.008 ( 18.884 0.000 -2.696) 19.076 9.701 ( 11.934 0.000 0.721) 11.956 13.206 ( 1.276 0.000 0.002) 1.276 14.664 ( 6.114 0.000 -22.911) 23.712 20.800 ( -20.281 -0.000 12.527) 23.838 22.017 ( 5.223 -0.000 1.659) 5.480 ======================= Grid point 280 (97/126) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( 0.000 1.633 0.000) 1.633 2.279 ( 0.000 0.178 -0.000) 0.178 2.627 ( -0.000 6.388 -0.000) 6.388 2.638 ( 0.000 3.017 0.000) 3.017 2.712 ( 0.000 4.611 -0.000) 4.611 2.732 ( -0.000 -2.285 0.000) 2.285 3.014 ( 0.000 -16.555 -0.000) 16.555 3.068 ( 0.000 -1.248 0.000) 1.248 3.098 ( -0.000 -3.636 -0.000) 3.636 3.807 ( -0.000 -21.213 0.000) 21.213 5.010 ( 0.000 13.387 0.000) 13.387 5.162 ( 0.000 -2.118 -0.000) 2.118 8.025 ( 0.000 3.078 0.000) 3.078 8.162 ( 0.000 3.136 0.000) 3.136 8.327 ( 0.000 -26.213 0.000) 26.213 9.293 ( 0.000 5.060 0.000) 5.060 9.383 ( 0.000 -4.107 0.000) 4.107 9.391 ( -0.000 0.943 0.000) 0.943 15.340 ( 0.000 -1.877 0.000) 1.877 19.989 ( 0.000 -1.403 0.000) 1.403 22.992 ( 0.000 2.680 0.000) 2.680 ======================= Grid point 283 (98/126) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 1.053 -4.651 -0.000) 4.768 2.190 ( 0.095 5.177 0.000) 5.178 2.226 ( 4.182 -3.564 -0.000) 5.494 2.343 ( 4.007 -1.798 -0.000) 4.391 2.556 ( -0.500 11.799 0.000) 11.810 2.626 ( 19.632 -6.006 -0.000) 20.530 2.951 ( 6.286 3.843 -0.000) 7.368 3.242 ( -1.440 0.963 0.000) 1.732 3.323 ( -1.581 -3.220 -0.000) 3.587 4.826 ( -8.404 -1.996 0.000) 8.638 5.971 ( -27.563 0.439 0.000) 27.567 6.234 ( -24.802 -0.200 0.000) 24.803 7.097 ( 26.023 0.134 -0.000) 26.023 7.284 ( 4.510 0.275 -0.000) 4.519 8.235 ( 16.536 -0.205 -0.000) 16.537 9.379 ( -1.274 -0.242 0.000) 1.297 9.918 ( -4.177 -0.210 0.000) 4.183 12.712 ( -48.299 -0.814 0.000) 48.306 15.203 ( 11.500 -21.076 -0.000) 24.009 20.175 ( -1.606 14.312 0.000) 14.402 22.171 ( 11.643 1.635 -0.000) 11.757 ======================= Grid point 288 (99/126) ======================= q-point: (-0.79 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 6.329 -12.322 -0.000) 13.853 2.242 ( 3.934 -2.515 -0.000) 4.669 2.250 ( 2.844 0.618 -0.000) 2.911 2.372 ( 2.090 -1.610 -0.000) 2.638 2.690 ( -1.999 4.950 0.000) 5.338 2.770 ( 4.987 -4.814 -0.000) 6.932 3.117 ( -0.583 -5.858 -0.000) 5.887 3.383 ( 30.611 -0.477 -0.000) 30.615 3.550 ( -5.330 24.589 0.000) 25.160 4.486 ( -15.705 -4.870 0.000) 16.442 5.501 ( -19.041 -3.210 0.000) 19.310 5.670 ( -32.240 1.123 0.000) 32.260 7.363 ( 11.773 -4.559 -0.000) 12.625 7.551 ( 16.419 -0.203 -0.000) 16.421 8.581 ( 18.432 -0.075 -0.000) 18.432 9.256 ( -0.584 -9.259 -0.000) 9.278 9.752 ( -6.611 -5.418 0.000) 8.548 11.605 ( -62.577 3.349 0.000) 62.667 15.093 ( 8.123 -11.514 -0.000) 14.091 20.402 ( -5.487 15.481 0.000) 16.425 22.463 ( 15.062 0.239 -0.000) 15.064 ======================= Grid point 293 (100/126) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 9.564 -10.853 -0.000) 14.466 2.268 ( 2.749 -1.876 -0.000) 3.328 2.322 ( 2.879 0.262 -0.000) 2.891 2.372 ( 3.944 -4.311 -0.000) 5.843 2.713 ( -2.666 2.863 0.000) 3.912 2.727 ( 0.220 -2.817 -0.000) 2.826 3.028 ( 0.876 -3.351 -0.000) 3.464 3.771 ( 7.506 -3.690 -0.000) 8.364 3.906 ( -12.040 25.875 0.000) 28.539 4.325 ( 12.602 -3.915 -0.000) 13.196 5.099 ( -14.636 -2.905 0.000) 14.922 5.150 ( -26.576 8.010 0.000) 27.757 7.498 ( 12.917 -7.402 -0.000) 14.888 7.741 ( 8.804 -5.123 -0.000) 10.186 8.896 ( 14.091 -1.893 -0.000) 14.218 9.080 ( 4.788 -10.835 -0.000) 11.845 9.509 ( -4.590 -6.010 -0.000) 7.562 10.703 ( -49.496 21.831 0.000) 54.097 15.053 ( 5.178 -6.150 -0.000) 8.039 20.536 ( -10.162 13.783 0.000) 17.124 22.690 ( 10.759 -3.996 -0.000) 11.478 ======================= Grid point 302 (101/126) ======================= q-point: ( 0.21 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 2.421 -4.529 7.084) 8.749 1.676 ( 18.309 -13.793 4.299) 23.323 2.137 ( 1.893 -5.387 -1.642) 5.941 2.206 ( 3.925 -4.522 -4.980) 7.788 2.614 ( -0.079 -1.206 6.787) 6.894 2.730 ( 8.481 -2.913 2.943) 9.438 2.981 ( 0.671 4.123 1.873) 4.578 3.065 ( 3.778 -0.353 -4.748) 6.078 3.906 ( -0.474 -28.131 -4.405) 28.478 4.822 ( -4.087 33.564 0.067) 33.812 5.928 ( -21.970 0.493 0.766) 21.989 6.216 ( -21.991 -0.283 -0.211) 21.994 6.736 ( 17.712 -9.640 0.366) 20.169 7.364 ( 5.890 0.608 0.384) 5.934 8.180 ( 17.199 -3.284 -0.231) 17.512 8.633 ( 3.218 -21.072 -4.416) 21.769 9.421 ( -1.237 -14.313 0.334) 14.371 12.724 ( -38.437 1.698 -0.757) 38.482 14.749 ( 16.930 -8.044 -28.678) 34.260 21.148 ( -7.551 21.783 14.839) 27.418 21.982 ( 13.292 -12.251 0.721) 18.091 ======================= Grid point 307 (102/126) ======================= q-point: ( 0.21 0.54 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 2.600 -2.600 9.397) 10.091 1.771 ( 11.992 -11.992 7.180) 18.417 2.057 ( 10.663 -10.663 -2.568) 15.297 2.228 ( 2.955 -2.955 -6.527) 7.750 2.570 ( 4.249 -4.249 8.117) 10.099 2.814 ( 1.370 -1.370 3.836) 4.297 3.040 ( -4.333 4.333 -2.888) 6.775 3.244 ( 12.028 -12.028 0.421) 17.016 3.464 ( 13.138 -13.138 -7.364) 19.986 5.207 ( -21.255 21.255 -1.691) 30.106 5.704 ( -11.665 11.665 0.708) 16.512 5.883 ( -12.216 12.216 1.314) 17.326 6.810 ( 13.251 -13.251 0.209) 18.742 7.445 ( 3.549 -3.549 0.819) 5.085 8.367 ( 12.726 -12.726 -0.218) 17.998 8.434 ( 13.881 -13.881 -5.624) 20.421 9.227 ( 6.414 -6.414 -0.003) 9.071 12.284 ( -22.198 22.198 0.546) 31.397 14.849 ( 12.893 -12.893 -30.755) 35.754 21.291 ( -16.107 16.107 15.796) 27.720 22.006 ( 16.256 -16.256 -0.957) 23.010 ======================= Grid point 312 (103/126) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( 6.883 0.000 -0.000) 6.883 2.182 ( 1.692 0.000 -0.000) 1.692 2.186 ( -8.659 -0.000 0.000) 8.659 2.254 ( 6.706 0.000 -0.000) 6.706 2.447 ( 3.738 0.000 -0.000) 3.738 2.561 ( -12.299 -0.000 0.000) 12.299 2.910 ( -2.921 -0.000 0.000) 2.921 3.255 ( 0.842 0.000 -0.000) 0.842 3.339 ( 1.400 0.000 -0.000) 1.400 4.900 ( 2.182 0.000 -0.000) 2.182 6.468 ( -0.374 -0.000 0.000) 0.374 6.502 ( 0.488 0.000 -0.000) 0.488 6.622 ( -0.399 -0.000 0.000) 0.399 7.241 ( -0.074 -0.000 0.000) 0.074 8.048 ( 0.104 0.000 -0.000) 0.104 9.392 ( 0.142 0.000 -0.000) 0.142 9.959 ( 0.254 0.000 -0.000) 0.254 13.233 ( -0.004 -0.000 0.000) 0.004 15.049 ( 23.039 0.000 -0.000) 23.039 20.191 ( -15.027 -0.000 0.000) 15.027 22.051 ( -1.792 -0.000 0.000) 1.792 ======================= Grid point 314 (104/126) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 0.000 -0.000 11.905) 11.905 0.505 ( 0.000 -0.000 11.905) 11.905 1.228 ( 0.000 -0.000 30.485) 30.485 2.205 ( -0.000 0.000 -5.217) 5.217 2.205 ( -0.000 0.000 -5.217) 5.217 2.708 ( 0.000 -0.000 2.148) 2.148 2.708 ( 0.000 -0.000 2.148) 2.148 3.191 ( -0.000 0.000 -1.227) 1.227 3.701 ( -0.000 0.000 -11.713) 11.713 6.120 ( 0.000 -0.000 1.271) 1.271 6.120 ( 0.000 -0.000 1.271) 1.271 6.459 ( -0.000 0.000 -1.612) 1.612 6.459 ( -0.000 0.000 -1.612) 1.612 7.335 ( 0.000 -0.000 0.303) 0.303 7.335 ( 0.000 -0.000 0.303) 0.303 7.494 ( -0.000 0.000 -0.088) 0.088 8.863 ( -0.000 0.000 -2.608) 2.608 13.128 ( -0.000 0.000 -0.011) 0.011 13.128 ( -0.000 0.000 -0.011) 0.011 20.561 ( 0.000 -0.000 9.397) 9.397 22.748 ( -0.000 0.000 -7.627) 7.627 ======================= Grid point 315 (105/126) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 3.790 -0.000 7.543) 8.442 1.449 ( 17.058 0.000 3.123) 17.342 2.136 ( 0.547 0.000 -2.889) 2.940 2.152 ( 9.712 0.000 -3.344) 10.272 2.621 ( -4.266 -0.000 0.691) 4.322 2.635 ( 7.961 -0.000 9.168) 12.142 2.967 ( -1.790 -0.000 4.442) 4.789 3.052 ( -2.023 0.000 -6.311) 6.627 3.912 ( 28.663 0.000 -4.749) 29.054 4.860 ( -34.042 -0.000 0.516) 34.046 6.299 ( 4.403 0.000 0.824) 4.479 6.407 ( 6.345 0.000 0.687) 6.382 6.463 ( 0.908 0.000 -1.011) 1.359 7.303 ( -1.277 -0.000 0.147) 1.285 7.984 ( 3.305 0.000 -0.139) 3.308 8.603 ( 22.716 0.000 -4.543) 23.166 9.434 ( 15.380 0.000 0.340) 15.384 13.179 ( 1.428 0.000 0.000) 1.428 14.514 ( 11.112 0.000 -31.033) 32.963 21.223 ( -22.778 -0.000 15.249) 27.411 21.843 ( 12.349 0.000 0.613) 12.364 ======================= Grid point 338 (106/126) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 0.000 0.000 -3.406) 3.406 2.281 ( -0.000 -0.000 3.406) 3.406 2.679 ( 0.000 0.000 -0.000) 0.000 2.697 ( -0.000 -0.000 -1.344) 1.344 2.697 ( -0.000 -0.000 1.344) 1.344 2.781 ( -0.000 -0.000 0.000) 0.000 2.843 ( 0.000 0.000 0.000) 0.000 3.056 ( -0.000 -0.000 -7.724) 7.724 3.056 ( -0.000 -0.000 7.724) 7.724 3.583 ( -0.000 -0.000 0.000) 0.000 5.141 ( -0.000 -0.000 -2.002) 2.002 5.141 ( -0.000 -0.000 2.002) 2.002 7.932 ( 0.000 0.000 0.000) 0.000 8.191 ( 0.000 0.000 -2.211) 2.211 8.191 ( -0.000 -0.000 2.211) 2.211 9.342 ( 0.000 0.000 -0.846) 0.846 9.342 ( 0.000 0.000 0.846) 0.846 9.401 ( -0.000 -0.000 0.000) 0.000 15.321 ( -0.000 -0.000 0.000) 0.000 19.975 ( 0.000 0.000 0.000) 0.000 23.016 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 343 (107/126) ======================= q-point: (-0.75 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 3.269 -13.629 -0.000) 14.015 2.157 ( 7.414 -7.120 -0.000) 10.279 2.177 ( 2.552 -1.707 -0.000) 3.071 2.350 ( 0.231 -0.277 -0.000) 0.361 2.548 ( 15.210 -0.536 -0.000) 15.220 2.722 ( -1.197 5.536 0.000) 5.664 3.002 ( 7.644 1.524 -0.000) 7.795 3.126 ( -0.316 -6.563 -0.000) 6.571 3.629 ( -2.805 25.649 0.000) 25.802 4.693 ( -6.183 -11.888 -0.000) 13.400 5.963 ( -27.715 -1.081 0.000) 27.736 6.229 ( -24.092 -0.344 0.000) 24.095 7.041 ( 22.952 -5.313 -0.000) 23.559 7.312 ( 6.767 2.030 -0.000) 7.065 8.229 ( 16.607 -0.395 -0.000) 16.612 9.272 ( -0.881 -10.690 -0.000) 10.726 9.855 ( -3.817 -6.315 -0.000) 7.379 12.698 ( -47.698 -0.486 0.000) 47.701 14.876 ( 13.736 -13.253 -0.000) 19.088 20.488 ( -3.227 17.983 0.000) 18.270 22.193 ( 11.560 0.252 -0.000) 11.562 ======================= Grid point 348 (108/126) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 6.724 -10.086 -0.000) 12.122 2.201 ( 8.793 -5.605 -0.000) 10.428 2.207 ( 3.331 -1.402 -0.000) 3.614 2.328 ( 2.057 -3.530 -0.000) 4.086 2.711 ( 2.534 -0.683 -0.000) 2.624 2.763 ( -2.293 2.670 0.000) 3.520 3.017 ( 0.357 -4.375 -0.000) 4.389 3.361 ( 26.417 -1.654 -0.000) 26.469 4.090 ( -7.321 30.221 0.000) 31.095 4.298 ( -3.991 -15.783 -0.000) 16.280 5.461 ( -22.590 0.251 0.000) 22.591 5.699 ( -29.322 2.052 0.000) 29.394 7.238 ( 14.514 -8.353 -0.000) 16.746 7.539 ( 11.494 -1.082 -0.000) 11.545 8.575 ( 18.647 -0.868 -0.000) 18.667 9.012 ( 2.332 -15.411 -0.000) 15.587 9.604 ( -4.823 -9.634 -0.000) 10.774 11.716 ( -54.124 8.419 0.000) 54.775 14.917 ( 9.595 -7.442 -0.000) 12.143 20.722 ( -8.807 17.642 0.000) 19.718 22.435 ( 15.075 -3.847 -0.000) 15.558 ======================= Grid point 353 (109/126) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 7.897 -7.897 -0.000) 11.168 2.231 ( 2.165 -2.165 -0.000) 3.061 2.242 ( 7.592 -7.592 -0.000) 10.736 2.307 ( 3.349 -3.349 -0.000) 4.736 2.715 ( -1.170 1.170 0.000) 1.655 2.758 ( -1.518 1.518 0.000) 2.146 2.980 ( 1.370 -1.370 -0.000) 1.937 3.681 ( 8.533 -8.533 -0.000) 12.068 4.064 ( 18.108 -18.108 -0.000) 25.609 4.368 ( -20.895 20.895 0.000) 29.551 5.208 ( -12.894 12.894 0.000) 18.235 5.370 ( -15.569 15.569 0.000) 22.018 7.306 ( 12.111 -12.111 -0.000) 17.128 7.639 ( 5.816 -5.816 -0.000) 8.225 8.794 ( 9.520 -9.520 -0.000) 13.464 8.867 ( 10.656 -10.656 -0.000) 15.070 9.416 ( 2.888 -2.888 -0.000) 4.084 11.228 ( -32.537 32.537 0.000) 46.014 14.939 ( 6.393 -6.393 -0.000) 9.041 20.809 ( -14.367 14.367 0.000) 20.319 22.553 ( 10.512 -10.512 -0.000) 14.866 ======================= Grid point 362 (110/126) ======================= q-point: ( 0.25 0.50 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 7.568 -5.313 10.841) 14.249 1.432 ( 16.714 -7.874 6.629) 19.629 1.897 ( 4.194 -18.904 -2.724) 19.554 2.166 ( 3.252 -0.993 -4.841) 5.916 2.488 ( 3.329 -8.946 7.958) 12.428 2.755 ( 5.401 2.989 2.949) 6.841 3.011 ( 5.417 -2.708 2.486) 6.547 3.113 ( -2.760 5.500 -3.536) 7.098 3.391 ( 0.084 -21.610 -7.360) 22.829 5.461 ( -6.415 32.014 -0.715) 32.658 5.959 ( -14.558 2.882 0.768) 14.860 6.216 ( -19.195 0.512 -0.205) 19.203 6.545 ( 14.209 -10.075 0.536) 17.427 7.369 ( 3.952 -0.118 0.440) 3.978 8.071 ( 16.011 -8.668 -0.168) 18.207 8.221 ( 7.809 -21.536 -6.700) 23.868 9.152 ( 1.933 -12.777 -0.293) 12.926 12.780 ( -27.919 4.467 -0.211) 28.275 14.496 ( 22.895 -19.589 -31.830) 43.830 21.443 ( 4.077 -4.141 15.586) 16.634 21.810 ( -0.755 7.652 -1.904) 7.922 ======================= Grid point 368 (111/126) ======================= q-point: ( 0.29 0.71 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 14.107 0.000 -0.000) 14.107 2.040 ( 11.959 0.000 -0.000) 11.959 2.151 ( 1.449 0.000 -0.000) 1.449 2.366 ( 4.613 0.000 -0.000) 4.613 2.384 ( -8.435 -0.000 0.000) 8.435 2.734 ( -5.736 -0.000 0.000) 5.736 2.948 ( -1.097 -0.000 0.000) 1.097 3.129 ( 6.799 0.000 -0.000) 6.799 3.656 ( -25.985 -0.000 0.000) 25.985 4.749 ( 13.443 0.000 -0.000) 13.443 6.449 ( 2.229 0.000 -0.000) 2.229 6.489 ( 0.789 0.000 -0.000) 0.789 6.600 ( 2.649 0.000 -0.000) 2.649 7.252 ( -1.049 -0.000 0.000) 1.049 8.042 ( 0.534 0.000 -0.000) 0.534 9.282 ( 11.186 0.000 -0.000) 11.186 9.892 ( 6.633 0.000 -0.000) 6.633 13.226 ( 0.751 0.000 -0.000) 0.751 14.689 ( 14.774 0.000 -0.000) 14.774 20.520 ( -18.918 -0.000 0.000) 18.918 22.073 ( -0.133 -0.000 0.000) 0.133 ======================= Grid point 372 (112/126) ======================= q-point: ( 0.29 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 17.210 0.000 4.216) 17.718 1.394 ( -0.092 -0.000 13.907) 13.908 1.868 ( 20.194 0.000 -3.158) 20.440 2.127 ( 0.331 0.000 -3.360) 3.376 2.456 ( 10.167 -0.000 7.204) 12.460 2.688 ( -2.707 -0.000 0.984) 2.880 2.978 ( 1.369 -0.000 5.204) 5.381 3.141 ( -6.347 0.000 -3.665) 7.330 3.394 ( 21.277 0.000 -7.705) 22.629 5.515 ( -33.497 -0.000 -0.320) 33.499 6.219 ( 3.689 0.000 0.966) 3.814 6.287 ( 5.879 0.000 0.798) 5.933 6.447 ( 0.740 0.000 -1.185) 1.397 7.324 ( -0.861 -0.000 0.183) 0.880 7.881 ( 7.912 0.000 -0.113) 7.913 8.145 ( 25.055 0.000 -6.934) 25.997 9.135 ( 14.800 0.000 -0.391) 14.805 13.153 ( 1.196 0.000 -0.003) 1.196 14.169 ( 26.096 0.000 -32.090) 41.361 21.350 ( 18.330 -0.000 10.922) 21.338 21.864 ( -23.694 -0.000 2.051) 23.782 ======================= Grid point 404 (113/126) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 3.424 -9.313 -0.000) 9.922 1.969 ( 14.803 -11.871 -0.000) 18.975 2.150 ( 2.328 -1.162 -0.000) 2.602 2.287 ( 1.870 -5.414 -0.000) 5.728 2.600 ( 7.289 4.454 -0.000) 8.542 2.797 ( -1.258 2.078 0.000) 2.429 3.013 ( 0.062 -4.558 -0.000) 4.559 3.015 ( 7.968 -0.056 -0.000) 7.969 4.193 ( -3.568 31.793 0.000) 31.992 4.366 ( -2.497 -22.044 -0.000) 22.185 5.941 ( -26.439 -0.956 0.000) 26.456 6.222 ( -22.993 -0.410 0.000) 22.996 6.910 ( 20.134 -8.015 -0.000) 21.671 7.347 ( 7.252 1.487 -0.000) 7.403 8.216 ( 16.983 -1.085 -0.000) 17.018 8.985 ( 0.659 -18.466 -0.000) 18.477 9.681 ( -2.916 -11.502 -0.000) 11.866 12.696 ( -44.548 0.362 0.000) 44.549 14.670 ( 15.486 -9.003 -0.000) 17.913 20.861 ( -5.253 20.690 0.000) 21.346 22.158 ( 12.058 -4.616 -0.000) 12.911 ======================= Grid point 409 (114/126) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 4.644 -4.903 -0.000) 6.754 2.053 ( 12.964 -9.167 -0.000) 15.878 2.182 ( 2.793 -1.303 -0.000) 3.082 2.223 ( 4.837 -7.572 -0.000) 8.985 2.741 ( -0.449 3.248 0.000) 3.279 2.766 ( 0.510 -2.967 -0.000) 3.011 2.980 ( -1.085 1.257 0.000) 1.661 3.324 ( 23.846 -2.060 -0.000) 23.935 3.875 ( 2.547 -27.035 -0.000) 27.155 4.677 ( -11.260 30.007 0.000) 32.050 5.530 ( -19.568 6.826 0.000) 20.725 5.756 ( -23.742 4.256 0.000) 24.120 7.047 ( 14.645 -11.260 -0.000) 18.474 7.508 ( 7.642 -2.142 -0.000) 7.936 8.528 ( 17.340 -4.682 -0.000) 17.961 8.691 ( 7.344 -17.207 -0.000) 18.709 9.401 ( -0.834 -10.705 -0.000) 10.738 11.936 ( -40.231 14.701 0.000) 42.833 14.777 ( 11.188 -7.976 -0.000) 13.740 21.076 ( -12.895 18.987 0.000) 22.952 22.290 ( 16.150 -11.632 -0.000) 19.903 ======================= Grid point 423 (115/126) ======================= q-point: ( 0.29 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 18.094 -18.094 5.723) 26.221 1.253 ( 15.676 -15.676 10.696) 24.615 1.608 ( 2.391 -2.391 4.671) 5.767 2.146 ( 1.331 -1.331 -4.477) 4.857 2.326 ( 7.059 -7.059 4.492) 10.947 2.789 ( 1.609 -1.609 3.603) 4.261 2.868 ( 6.757 -6.757 1.020) 9.611 3.171 ( 0.281 -0.281 -5.227) 5.242 3.266 ( -5.733 5.733 -4.592) 9.318 5.975 ( -16.367 16.367 -0.099) 23.146 6.050 ( -7.586 7.586 -0.324) 10.733 6.264 ( -5.836 5.836 0.246) 8.257 6.361 ( 7.769 -7.769 -0.026) 10.988 7.358 ( 1.138 -1.138 0.385) 1.654 7.830 ( 17.486 -17.486 -7.343) 25.796 7.845 ( 13.692 -13.692 -0.111) 19.363 8.963 ( 6.406 -6.406 -1.035) 9.119 12.920 ( -10.891 10.891 0.234) 15.404 13.989 ( 31.168 -31.168 -24.945) 50.647 21.122 ( 18.015 -18.015 8.317) 26.800 22.166 ( -18.788 18.788 0.692) 26.579 ======================= Grid point 424 (116/126) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 8.968 0.000 -0.000) 8.968 1.783 ( 14.741 0.000 -0.000) 14.741 2.126 ( 1.136 0.000 -0.000) 1.136 2.267 ( 5.932 0.000 -0.000) 5.932 2.525 ( -6.286 -0.000 0.000) 6.286 2.810 ( -1.741 -0.000 0.000) 1.741 2.957 ( -0.059 -0.000 0.000) 0.059 3.013 ( 4.478 0.000 -0.000) 4.478 4.228 ( -32.174 -0.000 0.000) 32.174 4.390 ( 23.554 0.000 -0.000) 23.554 6.388 ( 3.903 0.000 -0.000) 3.903 6.472 ( 0.979 0.000 -0.000) 0.979 6.525 ( 5.052 0.000 -0.000) 5.052 7.277 ( -1.453 -0.000 0.000) 1.453 8.025 ( 1.355 0.000 -0.000) 1.355 8.980 ( 19.514 0.000 -0.000) 19.514 9.710 ( 12.100 0.000 -0.000) 12.100 13.206 ( 1.277 0.000 -0.000) 1.277 14.454 ( 10.609 0.000 -0.000) 10.609 20.913 ( -21.890 -0.000 0.000) 21.890 22.032 ( 5.165 0.000 -0.000) 5.165 ======================= Grid point 428 (117/126) ======================= q-point: ( 0.33 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 12.877 -0.000 5.859) 14.147 1.144 ( 31.317 0.000 8.318) 32.403 1.626 ( -1.970 -0.000 11.026) 11.200 2.123 ( 0.153 0.000 -3.641) 3.644 2.254 ( 10.457 0.000 1.502) 10.564 2.726 ( -1.313 -0.000 1.163) 1.754 2.843 ( 9.914 0.000 2.743) 10.286 3.175 ( -0.058 0.000 -2.766) 2.767 3.342 ( -9.728 0.000 -7.018) 11.995 6.105 ( -23.357 -0.000 0.062) 23.357 6.163 ( 2.089 -0.000 1.066) 2.345 6.200 ( 0.070 0.000 -0.304) 0.312 6.435 ( 0.416 0.000 -1.301) 1.366 7.336 ( -0.412 -0.000 0.207) 0.461 7.643 ( 24.838 0.000 -5.392) 25.416 7.672 ( 13.999 0.000 -0.420) 14.006 8.903 ( 8.521 0.000 -1.362) 8.629 13.135 ( 0.673 0.000 -0.006) 0.673 13.538 ( 35.089 0.000 -16.513) 38.780 20.929 ( 19.786 -0.000 7.657) 21.216 22.367 ( -23.322 -0.000 -1.639) 23.380 ======================= Grid point 466 (118/126) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 1.888 -1.921 -0.000) 2.693 1.720 ( 19.881 -13.557 -0.000) 24.064 2.131 ( 2.228 -0.837 -0.000) 2.380 2.145 ( 2.908 -10.036 -0.000) 10.449 2.691 ( 5.268 4.813 -0.000) 7.135 2.751 ( 0.750 -6.881 -0.000) 6.922 3.006 ( -1.247 3.821 0.000) 4.020 3.010 ( 6.934 -0.213 -0.000) 6.937 3.862 ( -0.113 -29.475 -0.000) 29.475 4.823 ( -4.546 33.255 0.000) 33.565 5.935 ( -21.958 0.534 0.000) 21.964 6.214 ( -21.427 -0.278 0.000) 21.429 6.740 ( 17.545 -9.554 -0.000) 19.978 7.368 ( 6.106 0.650 -0.000) 6.140 8.178 ( 17.144 -3.276 -0.000) 17.454 8.589 ( 3.347 -22.095 -0.000) 22.348 9.425 ( -1.243 -14.585 -0.000) 14.638 12.716 ( -38.193 1.858 0.000) 38.238 14.492 ( 18.010 -10.731 -0.000) 20.965 21.283 ( -8.028 23.210 0.000) 24.560 21.986 ( 13.540 -13.814 -0.000) 19.343 ======================= Grid point 471 (119/126) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 0.611 -0.611 -0.000) 0.864 1.851 ( 13.197 -13.197 -0.000) 18.663 2.030 ( 11.842 -11.842 -0.000) 16.747 2.154 ( 1.731 -1.731 -0.000) 2.449 2.674 ( 5.544 -5.544 -0.000) 7.840 2.810 ( -3.001 3.001 0.000) 4.244 3.040 ( -4.002 4.002 0.000) 5.659 3.248 ( 11.879 -11.879 -0.000) 16.799 3.379 ( 15.276 -15.276 -0.000) 21.603 5.191 ( -21.447 21.447 0.000) 30.331 5.710 ( -11.634 11.634 0.000) 16.453 5.897 ( -11.747 11.747 0.000) 16.612 6.812 ( 13.057 -13.057 -0.000) 18.465 7.453 ( 3.668 -3.668 -0.000) 5.188 8.365 ( 12.682 -12.682 -0.000) 17.935 8.379 ( 14.577 -14.577 -0.000) 20.615 9.228 ( 6.618 -6.618 -0.000) 9.359 12.290 ( -22.169 22.169 0.000) 31.352 14.573 ( 14.142 -14.142 -0.000) 19.999 21.439 ( -18.264 18.264 0.000) 25.829 21.989 ( 18.878 -18.878 -0.000) 26.698 ======================= Grid point 481 (120/126) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 16.640 0.000 -0.000) 16.640 1.488 ( 0.609 0.000 -0.000) 0.609 2.108 ( 0.809 0.000 -0.000) 0.809 2.117 ( 10.624 0.000 -0.000) 10.624 2.628 ( -4.428 -0.000 0.000) 4.428 2.743 ( 8.182 0.000 -0.000) 8.182 2.964 ( -1.047 -0.000 0.000) 1.047 3.019 ( -4.660 -0.000 0.000) 4.660 3.864 ( 30.171 0.000 -0.000) 30.171 4.866 ( -33.752 -0.000 0.000) 33.752 6.307 ( 4.335 0.000 -0.000) 4.335 6.414 ( 6.252 0.000 -0.000) 6.252 6.453 ( 0.994 0.000 -0.000) 0.994 7.304 ( -1.296 -0.000 0.000) 1.296 7.983 ( 3.312 0.000 -0.000) 3.312 8.558 ( 23.811 0.000 -0.000) 23.811 9.439 ( 15.686 0.000 -0.000) 15.686 13.179 ( 1.430 0.000 -0.000) 1.430 14.235 ( 13.548 0.000 -0.000) 13.548 21.363 ( -25.035 -0.000 0.000) 25.035 21.844 ( 15.015 0.000 -0.000) 15.015 ======================= Grid point 485 (121/126) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 0.000 -0.000 7.073) 7.073 0.678 ( 0.000 -0.000 7.073) 7.073 1.693 ( 0.000 -0.000 20.206) 20.206 2.121 ( -0.000 0.000 -3.735) 3.735 2.121 ( -0.000 0.000 -3.735) 3.735 2.739 ( 0.000 -0.000 1.223) 1.223 2.739 ( 0.000 -0.000 1.223) 1.223 3.186 ( 0.000 -0.000 1.109) 1.109 3.473 ( -0.000 0.000 -12.878) 12.878 6.142 ( 0.000 -0.000 1.102) 1.102 6.142 ( 0.000 -0.000 1.102) 1.102 6.431 ( -0.000 0.000 -1.342) 1.342 6.431 ( -0.000 0.000 -1.342) 1.342 7.340 ( 0.000 -0.000 0.215) 0.215 7.340 ( 0.000 -0.000 0.215) 0.215 7.492 ( -0.000 0.000 -0.062) 0.062 8.821 ( -0.000 0.000 -1.823) 1.823 13.128 ( -0.000 0.000 -0.007) 0.007 13.128 ( -0.000 0.000 -0.007) 0.007 20.721 ( 0.000 -0.000 7.509) 7.509 22.616 ( -0.000 0.000 -6.273) 6.273 ======================= Grid point 530 (122/126) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 24.820 -12.451 -0.000) 27.768 1.528 ( -1.346 3.909 0.000) 4.134 1.858 ( 5.298 -21.177 -0.000) 21.830 2.117 ( 1.891 -0.674 -0.000) 2.007 2.580 ( 3.744 -10.128 -0.000) 10.798 2.780 ( 6.844 4.230 -0.000) 8.046 3.012 ( 3.008 0.029 -0.000) 3.008 3.109 ( -2.806 6.047 0.000) 6.666 3.303 ( 0.769 -25.503 -0.000) 25.515 5.454 ( -6.845 31.673 0.000) 32.404 5.966 ( -14.619 2.806 0.000) 14.886 6.215 ( -18.578 0.529 0.000) 18.585 6.550 ( 14.188 -10.039 -0.000) 17.381 7.373 ( 4.163 -0.107 -0.000) 4.165 8.070 ( 15.977 -8.615 -0.000) 18.152 8.156 ( 8.029 -22.386 -0.000) 23.783 9.149 ( 2.040 -13.190 -0.000) 13.347 12.777 ( -27.320 4.845 0.000) 27.746 14.217 ( 22.287 -18.641 -0.000) 29.055 21.629 ( 16.211 -22.394 -0.000) 27.645 21.744 ( -12.257 24.095 0.000) 27.033 ======================= Grid point 540 (123/126) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 16.571 0.000 -0.000) 16.571 1.545 ( -6.225 -0.000 0.000) 6.225 1.809 ( 22.914 0.000 -0.000) 22.914 2.095 ( 0.506 0.000 -0.000) 0.506 2.543 ( 12.164 0.000 -0.000) 12.164 2.697 ( -2.818 -0.000 0.000) 2.818 3.008 ( -3.150 -0.000 0.000) 3.150 3.138 ( -6.874 -0.000 0.000) 6.874 3.297 ( 25.903 0.000 -0.000) 25.903 5.512 ( -33.071 -0.000 0.000) 33.071 6.229 ( 3.631 0.000 -0.000) 3.631 6.294 ( 5.913 0.000 -0.000) 5.913 6.435 ( 0.810 0.000 -0.000) 0.810 7.326 ( -0.876 -0.000 0.000) 0.876 7.881 ( 7.865 0.000 -0.000) 7.865 8.079 ( 25.738 0.000 -0.000) 25.738 9.132 ( 15.302 0.000 -0.000) 15.302 13.153 ( 1.198 0.000 -0.000) 1.198 13.890 ( 22.808 0.000 -0.000) 22.808 21.458 ( 24.056 0.000 -0.000) 24.056 21.869 ( -26.885 -0.000 0.000) 26.885 ======================= Grid point 594 (124/126) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 18.191 -18.191 -0.000) 25.726 1.360 ( 21.685 -21.685 -0.000) 30.667 1.634 ( -6.307 6.307 0.000) 8.920 2.103 ( 0.886 -0.886 -0.000) 1.254 2.387 ( 8.974 -8.974 -0.000) 12.691 2.827 ( 3.171 -3.171 -0.000) 4.484 2.877 ( 6.657 -6.657 -0.000) 9.414 3.113 ( -2.393 2.393 0.000) 3.385 3.214 ( -4.293 4.293 0.000) 6.071 5.975 ( -18.380 18.380 0.000) 25.993 6.047 ( -5.673 5.673 0.000) 8.023 6.267 ( -7.292 7.292 0.000) 10.312 6.360 ( 9.573 -9.573 -0.000) 13.538 7.361 ( 1.218 -1.218 -0.000) 1.722 7.764 ( 16.654 -16.654 -0.000) 23.552 7.844 ( 13.680 -13.680 -0.000) 19.346 8.953 ( 6.710 -6.710 -0.000) 9.490 12.922 ( -10.794 10.794 0.000) 15.265 13.779 ( 25.501 -25.501 -0.000) 36.063 21.203 ( 18.991 -18.991 -0.000) 26.858 22.162 ( -17.512 17.512 0.000) 24.766 ======================= Grid point 599 (125/126) ======================= q-point: ( 0.46 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 12.046 0.000 -0.000) 12.046 1.223 ( 35.649 0.000 -0.000) 35.649 1.713 ( -10.752 -0.000 0.000) 10.752 2.088 ( 0.240 0.000 -0.000) 0.240 2.289 ( 13.782 0.000 -0.000) 13.782 2.737 ( -1.369 -0.000 0.000) 1.369 2.871 ( 12.531 0.000 -0.000) 12.531 3.152 ( -5.937 -0.000 0.000) 5.937 3.258 ( -4.978 -0.000 0.000) 4.978 6.106 ( -27.148 -0.000 0.000) 27.148 6.173 ( 2.055 0.000 -0.000) 2.055 6.196 ( 4.040 0.000 -0.000) 4.040 6.423 ( 0.455 0.000 -0.000) 0.455 7.338 ( -0.420 -0.000 0.000) 0.420 7.595 ( 22.696 0.000 -0.000) 22.696 7.670 ( 13.308 0.000 -0.000) 13.308 8.890 ( 8.924 0.000 -0.000) 8.924 13.135 ( 0.674 0.000 -0.000) 0.674 13.402 ( 24.573 0.000 -0.000) 24.573 21.004 ( 20.081 0.000 -0.000) 20.081 22.343 ( -20.242 -0.000 0.000) 20.242 ======================= Grid point 659 (126/126) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.16e-06 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 0.000 -0.000 0.000) 0.000 0.743 ( 0.000 -0.000 0.000) 0.000 1.887 ( 0.000 -0.000 0.000) 0.000 2.086 ( 0.000 -0.000 0.000) 0.000 2.086 ( 0.000 -0.000 0.000) 0.000 2.750 ( 0.000 -0.000 0.000) 0.000 2.750 ( 0.000 -0.000 0.000) 0.000 3.230 ( -0.000 0.000 -0.000) 0.000 3.309 ( 0.000 -0.000 0.000) 0.000 6.153 ( 0.000 -0.000 0.000) 0.000 6.153 ( 0.000 -0.000 0.000) 0.000 6.418 ( 0.000 -0.000 0.000) 0.000 6.418 ( 0.000 -0.000 0.000) 0.000 7.342 ( 0.000 -0.000 0.000) 0.000 7.342 ( 0.000 -0.000 0.000) 0.000 7.492 ( 0.000 -0.000 0.000) 0.000 8.804 ( 0.000 -0.000 0.000) 0.000 13.128 ( 0.000 -0.000 0.000) 0.000 13.128 ( 0.000 -0.000 0.000) 0.000 20.794 ( 0.000 -0.000 0.000) 0.000 22.554 ( 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 3/24192 10.0 851.815 851.815 383.854 -0.000 0.000 0.000 3/24192 20.0 169.468 169.468 63.589 -0.000 0.000 0.000 3/24192 30.0 68.220 68.220 22.184 -0.000 0.000 0.000 3/24192 40.0 40.030 40.030 12.232 -0.000 0.000 0.000 3/24192 50.0 28.201 28.201 8.283 -0.000 0.000 0.000 3/24192 60.0 21.905 21.905 6.232 -0.000 0.000 0.000 3/24192 70.0 18.033 18.033 4.992 -0.000 0.000 0.000 3/24192 80.0 15.413 15.413 4.167 -0.000 0.000 0.000 3/24192 90.0 13.519 13.519 3.583 -0.000 0.000 0.000 3/24192 100.0 12.080 12.080 3.152 -0.000 0.000 0.000 3/24192 110.0 10.946 10.946 2.824 -0.000 0.000 0.000 3/24192 120.0 10.026 10.026 2.568 -0.000 0.000 0.000 3/24192 130.0 9.263 9.263 2.367 -0.000 0.000 0.000 3/24192 140.0 8.619 8.619 2.205 -0.000 0.000 0.000 3/24192 150.0 8.066 8.066 2.074 -0.000 0.000 0.000 3/24192 160.0 7.587 7.587 1.966 -0.000 0.000 0.000 3/24192 170.0 7.167 7.167 1.876 -0.000 0.000 0.000 3/24192 180.0 6.794 6.794 1.800 -0.000 0.000 0.000 3/24192 190.0 6.462 6.462 1.735 -0.000 0.000 0.000 3/24192 200.0 6.164 6.164 1.678 -0.000 0.000 0.000 3/24192 210.0 5.894 5.894 1.628 -0.000 0.000 0.000 3/24192 220.0 5.649 5.649 1.582 -0.000 0.000 0.000 3/24192 230.0 5.425 5.425 1.542 -0.000 0.000 0.000 3/24192 240.0 5.219 5.219 1.504 -0.000 0.000 0.000 3/24192 250.0 5.029 5.029 1.469 -0.000 0.000 0.000 3/24192 260.0 4.853 4.853 1.437 -0.000 0.000 0.000 3/24192 270.0 4.689 4.689 1.406 -0.000 0.000 0.000 3/24192 280.0 4.537 4.537 1.377 -0.000 0.000 0.000 3/24192 290.0 4.395 4.395 1.349 -0.000 0.000 0.000 3/24192 300.0 4.262 4.262 1.323 -0.000 0.000 0.000 3/24192 310.0 4.136 4.136 1.297 -0.000 0.000 0.000 3/24192 320.0 4.018 4.018 1.273 -0.000 0.000 0.000 3/24192 330.0 3.907 3.907 1.249 -0.000 0.000 0.000 3/24192 340.0 3.802 3.802 1.226 -0.000 0.000 0.000 3/24192 350.0 3.703 3.703 1.204 -0.000 0.000 0.000 3/24192 360.0 3.608 3.608 1.182 -0.000 0.000 0.000 3/24192 370.0 3.519 3.519 1.162 -0.000 0.000 0.000 3/24192 380.0 3.433 3.433 1.141 -0.000 0.000 0.000 3/24192 390.0 3.352 3.352 1.122 -0.000 0.000 0.000 3/24192 400.0 3.275 3.275 1.103 -0.000 0.000 0.000 3/24192 410.0 3.201 3.201 1.084 -0.000 0.000 0.000 3/24192 420.0 3.130 3.130 1.066 -0.000 0.000 0.000 3/24192 430.0 3.062 3.062 1.049 -0.000 0.000 0.000 3/24192 440.0 2.998 2.998 1.032 -0.000 0.000 0.000 3/24192 450.0 2.936 2.936 1.015 -0.000 0.000 0.000 3/24192 460.0 2.876 2.876 0.999 -0.000 0.000 0.000 3/24192 470.0 2.819 2.819 0.983 -0.000 0.000 0.000 3/24192 480.0 2.764 2.764 0.968 -0.000 0.000 0.000 3/24192 490.0 2.711 2.711 0.953 -0.000 0.000 0.000 3/24192 500.0 2.660 2.660 0.939 -0.000 0.000 0.000 3/24192 510.0 2.611 2.611 0.924 -0.000 0.000 0.000 3/24192 520.0 2.563 2.563 0.911 -0.000 0.000 0.000 3/24192 530.0 2.518 2.518 0.897 -0.000 0.000 0.000 3/24192 540.0 2.473 2.473 0.884 -0.000 0.000 0.000 3/24192 550.0 2.431 2.431 0.871 -0.000 0.000 0.000 3/24192 560.0 2.390 2.390 0.859 -0.000 0.000 0.000 3/24192 570.0 2.350 2.350 0.847 -0.000 0.000 0.000 3/24192 580.0 2.311 2.311 0.835 -0.000 0.000 0.000 3/24192 590.0 2.274 2.274 0.824 -0.000 0.000 0.000 3/24192 600.0 2.238 2.238 0.812 -0.000 0.000 0.000 3/24192 610.0 2.203 2.203 0.801 -0.000 0.000 0.000 3/24192 620.0 2.169 2.169 0.791 -0.000 0.000 0.000 3/24192 630.0 2.136 2.136 0.780 -0.000 0.000 0.000 3/24192 640.0 2.104 2.104 0.770 -0.000 0.000 0.000 3/24192 650.0 2.073 2.073 0.760 -0.000 0.000 0.000 3/24192 660.0 2.043 2.043 0.750 -0.000 0.000 0.000 3/24192 670.0 2.014 2.014 0.741 -0.000 0.000 0.000 3/24192 680.0 1.985 1.985 0.732 -0.000 0.000 0.000 3/24192 690.0 1.957 1.957 0.723 -0.000 0.000 0.000 3/24192 700.0 1.931 1.931 0.714 -0.000 0.000 0.000 3/24192 710.0 1.904 1.904 0.705 -0.000 0.000 0.000 3/24192 720.0 1.879 1.879 0.697 -0.000 0.000 0.000 3/24192 730.0 1.854 1.854 0.688 -0.000 0.000 0.000 3/24192 740.0 1.830 1.830 0.680 -0.000 0.000 0.000 3/24192 750.0 1.806 1.806 0.672 -0.000 0.000 0.000 3/24192 760.0 1.783 1.783 0.664 -0.000 0.000 0.000 3/24192 770.0 1.761 1.761 0.657 -0.000 0.000 0.000 3/24192 780.0 1.739 1.739 0.649 -0.000 0.000 0.000 3/24192 790.0 1.718 1.718 0.642 -0.000 0.000 0.000 3/24192 800.0 1.697 1.697 0.635 -0.000 0.000 0.000 3/24192 810.0 1.676 1.676 0.628 -0.000 0.000 0.000 3/24192 820.0 1.657 1.657 0.621 -0.000 0.000 0.000 3/24192 830.0 1.637 1.637 0.615 -0.000 0.000 0.000 3/24192 840.0 1.618 1.618 0.608 -0.000 0.000 0.000 3/24192 850.0 1.600 1.600 0.602 -0.000 0.000 0.000 3/24192 860.0 1.582 1.582 0.595 -0.000 0.000 0.000 3/24192 870.0 1.564 1.564 0.589 -0.000 0.000 0.000 3/24192 880.0 1.547 1.547 0.583 -0.000 0.000 0.000 3/24192 890.0 1.530 1.530 0.577 -0.000 0.000 0.000 3/24192 900.0 1.513 1.513 0.571 -0.000 0.000 0.000 3/24192 910.0 1.497 1.497 0.566 -0.000 0.000 0.000 3/24192 920.0 1.481 1.481 0.560 -0.000 0.000 0.000 3/24192 930.0 1.465 1.465 0.554 -0.000 0.000 0.000 3/24192 940.0 1.450 1.450 0.549 -0.000 0.000 0.000 3/24192 950.0 1.435 1.435 0.544 -0.000 0.000 0.000 3/24192 960.0 1.421 1.421 0.539 -0.000 0.000 0.000 3/24192 970.0 1.406 1.406 0.533 -0.000 0.000 0.000 3/24192 980.0 1.392 1.392 0.528 -0.000 0.000 0.000 3/24192 990.0 1.379 1.379 0.523 -0.000 0.000 0.000 3/24192 1000.0 1.365 1.365 0.519 -0.000 0.000 0.000 3/24192 Thermal conductivity related properties were written into "kappa-m41224.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:32:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|