----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:43:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.032139780000001 3.032139780000001 5.714993910000000 b 3.032139780000001 -3.032139780000001 5.714993910000000 c 3.032139780000001 3.032139780000001 -5.714993910000000 Atomic positions (fractional): *1 F 0.77958632821345 0.27958632821345 0.82201970680754 18.998 2 F 0.54243337859409 0.04243337859409 0.82201970680754 18.998 3 F 0.22041367178655 0.72041367178655 0.17798029319246 18.998 4 F 0.72041367178655 0.54243337859409 0.50000000000000 18.998 5 F 0.45756662140591 0.95756662140591 0.17798029319246 18.998 6 F 0.95756662140591 0.77958632821345 0.50000000000000 18.998 7 F 0.27958632821345 0.45756662140591 0.50000000000000 18.998 8 F 0.04243337859409 0.22041367178655 0.50000000000000 18.998 *9 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 10 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 *11 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 12 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.064279560000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.064279560000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.429987819999999 Atomic positions (fractional): *1 F 0.16100985340377 0.66100985340377 0.11857647480968 18.998 > 1 2 F 0.66100985340377 0.16100985340377 0.38142352519032 18.998 > 2 3 F 0.33899014659623 0.83899014659623 0.38142352519032 18.998 > 3 4 F 0.16100985340377 0.33899014659623 0.38142352519032 18.998 > 4 5 F 0.83899014659623 0.33899014659623 0.11857647480968 18.998 > 5 6 F 0.66100985340377 0.83899014659623 0.11857647480968 18.998 > 6 7 F 0.33899014659623 0.16100985340377 0.11857647480968 18.998 > 7 8 F 0.83899014659623 0.66100985340377 0.38142352519032 18.998 > 8 9 F 0.66100985340377 0.16100985340377 0.61857647480968 18.998 > 1 10 F 0.16100985340377 0.66100985340377 0.88142352519032 18.998 > 2 11 F 0.83899014659623 0.33899014659623 0.88142352519032 18.998 > 3 12 F 0.66100985340377 0.83899014659623 0.88142352519032 18.998 > 4 13 F 0.33899014659623 0.83899014659623 0.61857647480968 18.998 > 5 14 F 0.16100985340377 0.33899014659623 0.61857647480968 18.998 > 6 15 F 0.83899014659623 0.66100985340377 0.61857647480968 18.998 > 7 16 F 0.33899014659623 0.16100985340377 0.88142352519032 18.998 > 8 *17 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 9 18 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 10 19 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 9 20 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 10 *21 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 11 22 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 12 23 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 11 24 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.128559120000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.128559120000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.429987819999999 Atomic positions (fractional): *1 F 0.08050492670189 0.33050492670189 0.11857647480968 18.998 > 1 2 F 0.58050492670189 0.33050492670189 0.11857647480968 18.998 > 1 3 F 0.08050492670189 0.83050492670189 0.11857647480968 18.998 > 1 4 F 0.58050492670189 0.83050492670189 0.11857647480968 18.998 > 1 5 F 0.33050492670189 0.08050492670189 0.38142352519032 18.998 > 2 6 F 0.83050492670189 0.08050492670189 0.38142352519032 18.998 > 2 7 F 0.33050492670189 0.58050492670189 0.38142352519032 18.998 > 2 8 F 0.83050492670189 0.58050492670189 0.38142352519032 18.998 > 2 9 F 0.16949507329811 0.41949507329811 0.38142352519032 18.998 > 3 10 F 0.66949507329811 0.41949507329811 0.38142352519032 18.998 > 3 11 F 0.16949507329811 0.91949507329811 0.38142352519032 18.998 > 3 12 F 0.66949507329811 0.91949507329811 0.38142352519032 18.998 > 3 13 F 0.08050492670189 0.16949507329811 0.38142352519032 18.998 > 4 14 F 0.58050492670189 0.16949507329811 0.38142352519032 18.998 > 4 15 F 0.08050492670189 0.66949507329811 0.38142352519032 18.998 > 4 16 F 0.58050492670189 0.66949507329811 0.38142352519032 18.998 > 4 17 F 0.41949507329811 0.16949507329811 0.11857647480968 18.998 > 5 18 F 0.91949507329811 0.16949507329811 0.11857647480968 18.998 > 5 19 F 0.41949507329811 0.66949507329811 0.11857647480968 18.998 > 5 20 F 0.91949507329811 0.66949507329811 0.11857647480968 18.998 > 5 21 F 0.33050492670189 0.41949507329811 0.11857647480968 18.998 > 6 22 F 0.83050492670189 0.41949507329811 0.11857647480968 18.998 > 6 23 F 0.33050492670189 0.91949507329811 0.11857647480968 18.998 > 6 24 F 0.83050492670189 0.91949507329811 0.11857647480968 18.998 > 6 25 F 0.16949507329811 0.08050492670189 0.11857647480968 18.998 > 7 26 F 0.66949507329811 0.08050492670189 0.11857647480968 18.998 > 7 27 F 0.16949507329811 0.58050492670189 0.11857647480968 18.998 > 7 28 F 0.66949507329811 0.58050492670189 0.11857647480968 18.998 > 7 29 F 0.41949507329811 0.33050492670189 0.38142352519032 18.998 > 8 30 F 0.91949507329811 0.33050492670189 0.38142352519032 18.998 > 8 31 F 0.41949507329811 0.83050492670189 0.38142352519032 18.998 > 8 32 F 0.91949507329811 0.83050492670189 0.38142352519032 18.998 > 8 33 F 0.33050492670189 0.08050492670189 0.61857647480968 18.998 > 1 34 F 0.83050492670189 0.08050492670189 0.61857647480968 18.998 > 1 35 F 0.33050492670189 0.58050492670189 0.61857647480968 18.998 > 1 36 F 0.83050492670189 0.58050492670189 0.61857647480968 18.998 > 1 37 F 0.08050492670189 0.33050492670189 0.88142352519032 18.998 > 2 38 F 0.58050492670189 0.33050492670189 0.88142352519032 18.998 > 2 39 F 0.08050492670189 0.83050492670189 0.88142352519032 18.998 > 2 40 F 0.58050492670189 0.83050492670189 0.88142352519032 18.998 > 2 41 F 0.41949507329811 0.16949507329811 0.88142352519032 18.998 > 3 42 F 0.91949507329811 0.16949507329811 0.88142352519032 18.998 > 3 43 F 0.41949507329811 0.66949507329811 0.88142352519032 18.998 > 3 44 F 0.91949507329811 0.66949507329811 0.88142352519032 18.998 > 3 45 F 0.33050492670189 0.41949507329811 0.88142352519032 18.998 > 4 46 F 0.83050492670189 0.41949507329811 0.88142352519032 18.998 > 4 47 F 0.33050492670189 0.91949507329811 0.88142352519032 18.998 > 4 48 F 0.83050492670189 0.91949507329811 0.88142352519032 18.998 > 4 49 F 0.16949507329811 0.41949507329811 0.61857647480968 18.998 > 5 50 F 0.66949507329811 0.41949507329811 0.61857647480968 18.998 > 5 51 F 0.16949507329811 0.91949507329811 0.61857647480968 18.998 > 5 52 F 0.66949507329811 0.91949507329811 0.61857647480968 18.998 > 5 53 F 0.08050492670189 0.16949507329811 0.61857647480968 18.998 > 6 54 F 0.58050492670189 0.16949507329811 0.61857647480968 18.998 > 6 55 F 0.08050492670189 0.66949507329811 0.61857647480968 18.998 > 6 56 F 0.58050492670189 0.66949507329811 0.61857647480968 18.998 > 6 57 F 0.41949507329811 0.33050492670189 0.61857647480968 18.998 > 7 58 F 0.91949507329811 0.33050492670189 0.61857647480968 18.998 > 7 59 F 0.41949507329811 0.83050492670189 0.61857647480968 18.998 > 7 60 F 0.91949507329811 0.83050492670189 0.61857647480968 18.998 > 7 61 F 0.16949507329811 0.08050492670189 0.88142352519032 18.998 > 8 62 F 0.66949507329811 0.08050492670189 0.88142352519032 18.998 > 8 63 F 0.16949507329811 0.58050492670189 0.88142352519032 18.998 > 8 64 F 0.66949507329811 0.58050492670189 0.88142352519032 18.998 > 8 *65 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 9 66 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 9 67 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 9 68 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 9 69 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 10 70 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 10 71 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 10 72 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 10 73 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 9 74 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 9 75 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 9 76 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 9 77 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 10 78 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 10 79 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 10 80 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 10 *81 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 11 82 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 11 83 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 11 84 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 11 85 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 12 86 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 12 87 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 12 88 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 12 89 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 11 90 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 11 91 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 11 92 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 11 93 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 12 94 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 12 95 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 12 96 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2767500 0.0000000 0.0000000 0.0000000 2.2767500 0.0000000 0.0000000 0.0000000 2.4101635 -------------------------- Born effective charges -------------------------- 1 F -0.7593689 -0.2654856 -0.3955278 -0.2654856 -0.7593689 -0.3955278 -0.3631139 -0.3631139 -0.9260853 2 F -0.7593689 -0.2654856 0.3955278 -0.2654856 -0.7593689 0.3955278 0.3631139 0.3631139 -0.9260853 3 F -0.7593689 -0.2654856 -0.3955278 -0.2654856 -0.7593689 -0.3955278 -0.3631139 -0.3631139 -0.9260853 4 F -0.7593689 0.2654856 0.3955278 0.2654856 -0.7593689 -0.3955278 0.3631139 -0.3631139 -0.9260853 5 F -0.7593689 -0.2654856 0.3955278 -0.2654856 -0.7593689 0.3955278 0.3631139 0.3631139 -0.9260853 6 F -0.7593689 0.2654856 -0.3955278 0.2654856 -0.7593689 0.3955278 -0.3631139 0.3631139 -0.9260853 7 F -0.7593689 0.2654856 0.3955278 0.2654856 -0.7593689 -0.3955278 0.3631139 -0.3631139 -0.9260853 8 F -0.7593689 0.2654856 -0.3955278 0.2654856 -0.7593689 0.3955278 -0.3631139 0.3631139 -0.9260853 9 K 1.2276117 -0.0000000 0.0000000 -0.0000000 1.2276117 0.0000000 0.0000000 0.0000000 1.4423649 10 K 1.2276117 -0.0000000 0.0000000 -0.0000000 1.2276117 0.0000000 0.0000000 0.0000000 1.4423649 11 Au 1.8098638 0.7857838 0.0000000 0.7857838 1.8098638 0.0000000 0.0000000 0.0000000 2.2619765 12 Au 1.8098638 -0.7857838 0.0000000 -0.7857838 1.8098638 0.0000000 0.0000000 0.0000000 2.2619765 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 405 Number of blocks in projector: 405 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 109 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 85 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (405, 395), data: False |-- (73, 70), data: True |-- (85, 83), data: True |-- (109, 106), data: True |-- (138, 136), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.302 Solver_block: 160 / 160 - Time: 0.318 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.672 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 405 Number of blocks in projector: 405 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 109 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 85 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (405, 395), data: False |-- (73, 70), data: True |-- (85, 83), data: True |-- (109, 106), data: True |-- (138, 136), data: True Max drift after symmetrization by symfc projector: 0.00000000 (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 20:43:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:43:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.032139780000001 3.032139780000001 5.714993910000000 b 3.032139780000001 -3.032139780000001 5.714993910000000 c 3.032139780000001 3.032139780000001 -5.714993910000000 Atomic positions (fractional): 1 F 0.77958632821345 0.27958632821345 0.82201970680754 18.998 2 F 0.54243337859409 0.04243337859409 0.82201970680754 18.998 3 F 0.22041367178655 0.72041367178655 0.17798029319246 18.998 4 F 0.72041367178655 0.54243337859409 0.50000000000000 18.998 5 F 0.45756662140591 0.95756662140591 0.17798029319246 18.998 6 F 0.95756662140591 0.77958632821345 0.50000000000000 18.998 7 F 0.27958632821345 0.45756662140591 0.50000000000000 18.998 8 F 0.04243337859409 0.22041367178655 0.50000000000000 18.998 9 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 10 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 11 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 12 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.128559120000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.128559120000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.429987819999999 Atomic positions (fractional): 1 F 0.08050492670189 0.33050492670189 0.11857647480968 18.998 > 1 2 F 0.58050492670189 0.33050492670189 0.11857647480968 18.998 > 1 3 F 0.08050492670189 0.83050492670189 0.11857647480968 18.998 > 1 4 F 0.58050492670189 0.83050492670189 0.11857647480968 18.998 > 1 5 F 0.33050492670189 0.08050492670189 0.38142352519032 18.998 > 5 6 F 0.83050492670189 0.08050492670189 0.38142352519032 18.998 > 5 7 F 0.33050492670189 0.58050492670189 0.38142352519032 18.998 > 5 8 F 0.83050492670189 0.58050492670189 0.38142352519032 18.998 > 5 9 F 0.16949507329811 0.41949507329811 0.38142352519032 18.998 > 9 10 F 0.66949507329811 0.41949507329811 0.38142352519032 18.998 > 9 11 F 0.16949507329811 0.91949507329811 0.38142352519032 18.998 > 9 12 F 0.66949507329811 0.91949507329811 0.38142352519032 18.998 > 9 13 F 0.08050492670189 0.16949507329811 0.38142352519032 18.998 > 13 14 F 0.58050492670189 0.16949507329811 0.38142352519032 18.998 > 13 15 F 0.08050492670189 0.66949507329811 0.38142352519032 18.998 > 13 16 F 0.58050492670189 0.66949507329811 0.38142352519032 18.998 > 13 17 F 0.41949507329811 0.16949507329811 0.11857647480968 18.998 > 17 18 F 0.91949507329811 0.16949507329811 0.11857647480968 18.998 > 17 19 F 0.41949507329811 0.66949507329811 0.11857647480968 18.998 > 17 20 F 0.91949507329811 0.66949507329811 0.11857647480968 18.998 > 17 21 F 0.33050492670189 0.41949507329811 0.11857647480968 18.998 > 21 22 F 0.83050492670189 0.41949507329811 0.11857647480968 18.998 > 21 23 F 0.33050492670189 0.91949507329811 0.11857647480968 18.998 > 21 24 F 0.83050492670189 0.91949507329811 0.11857647480968 18.998 > 21 25 F 0.16949507329811 0.08050492670189 0.11857647480968 18.998 > 25 26 F 0.66949507329811 0.08050492670189 0.11857647480968 18.998 > 25 27 F 0.16949507329811 0.58050492670189 0.11857647480968 18.998 > 25 28 F 0.66949507329811 0.58050492670189 0.11857647480968 18.998 > 25 29 F 0.41949507329811 0.33050492670189 0.38142352519032 18.998 > 29 30 F 0.91949507329811 0.33050492670189 0.38142352519032 18.998 > 29 31 F 0.41949507329811 0.83050492670189 0.38142352519032 18.998 > 29 32 F 0.91949507329811 0.83050492670189 0.38142352519032 18.998 > 29 33 F 0.33050492670189 0.08050492670189 0.61857647480968 18.998 > 1 34 F 0.83050492670189 0.08050492670189 0.61857647480968 18.998 > 1 35 F 0.33050492670189 0.58050492670189 0.61857647480968 18.998 > 1 36 F 0.83050492670189 0.58050492670189 0.61857647480968 18.998 > 1 37 F 0.08050492670189 0.33050492670189 0.88142352519032 18.998 > 5 38 F 0.58050492670189 0.33050492670189 0.88142352519032 18.998 > 5 39 F 0.08050492670189 0.83050492670189 0.88142352519032 18.998 > 5 40 F 0.58050492670189 0.83050492670189 0.88142352519032 18.998 > 5 41 F 0.41949507329811 0.16949507329811 0.88142352519032 18.998 > 9 42 F 0.91949507329811 0.16949507329811 0.88142352519032 18.998 > 9 43 F 0.41949507329811 0.66949507329811 0.88142352519032 18.998 > 9 44 F 0.91949507329811 0.66949507329811 0.88142352519032 18.998 > 9 45 F 0.33050492670189 0.41949507329811 0.88142352519032 18.998 > 13 46 F 0.83050492670189 0.41949507329811 0.88142352519032 18.998 > 13 47 F 0.33050492670189 0.91949507329811 0.88142352519032 18.998 > 13 48 F 0.83050492670189 0.91949507329811 0.88142352519032 18.998 > 13 49 F 0.16949507329811 0.41949507329811 0.61857647480968 18.998 > 17 50 F 0.66949507329811 0.41949507329811 0.61857647480968 18.998 > 17 51 F 0.16949507329811 0.91949507329811 0.61857647480968 18.998 > 17 52 F 0.66949507329811 0.91949507329811 0.61857647480968 18.998 > 17 53 F 0.08050492670189 0.16949507329811 0.61857647480968 18.998 > 21 54 F 0.58050492670189 0.16949507329811 0.61857647480968 18.998 > 21 55 F 0.08050492670189 0.66949507329811 0.61857647480968 18.998 > 21 56 F 0.58050492670189 0.66949507329811 0.61857647480968 18.998 > 21 57 F 0.41949507329811 0.33050492670189 0.61857647480968 18.998 > 25 58 F 0.91949507329811 0.33050492670189 0.61857647480968 18.998 > 25 59 F 0.41949507329811 0.83050492670189 0.61857647480968 18.998 > 25 60 F 0.91949507329811 0.83050492670189 0.61857647480968 18.998 > 25 61 F 0.16949507329811 0.08050492670189 0.88142352519032 18.998 > 29 62 F 0.66949507329811 0.08050492670189 0.88142352519032 18.998 > 29 63 F 0.16949507329811 0.58050492670189 0.88142352519032 18.998 > 29 64 F 0.66949507329811 0.58050492670189 0.88142352519032 18.998 > 29 65 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 65 66 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 65 67 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 65 68 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 65 69 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 69 70 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 69 71 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 69 72 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 69 73 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 65 74 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 65 75 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 65 76 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 65 77 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 69 78 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 69 79 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 69 80 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 69 81 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 81 82 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 81 83 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 81 84 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 81 85 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 85 86 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 85 87 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 85 88 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 85 89 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 81 90 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 81 91 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 81 92 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 81 93 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 85 94 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 85 95 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 85 96 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2767500 0.0000000 0.0000000 0.0000000 2.2767500 0.0000000 0.0000000 0.0000000 2.4101635 -------------------------- Born effective charges -------------------------- 1 F -0.7593689 -0.2654856 -0.3955278 -0.2654856 -0.7593689 -0.3955278 -0.3631139 -0.3631139 -0.9260853 2 F -0.7593689 -0.2654856 0.3955278 -0.2654856 -0.7593689 0.3955278 0.3631139 0.3631139 -0.9260853 3 F -0.7593689 -0.2654856 -0.3955278 -0.2654856 -0.7593689 -0.3955278 -0.3631139 -0.3631139 -0.9260853 4 F -0.7593689 0.2654856 0.3955278 0.2654856 -0.7593689 -0.3955278 0.3631139 -0.3631139 -0.9260853 5 F -0.7593689 -0.2654856 0.3955278 -0.2654856 -0.7593689 0.3955278 0.3631139 0.3631139 -0.9260853 6 F -0.7593689 0.2654856 -0.3955278 0.2654856 -0.7593689 0.3955278 -0.3631139 0.3631139 -0.9260853 7 F -0.7593689 0.2654856 0.3955278 0.2654856 -0.7593689 -0.3955278 0.3631139 -0.3631139 -0.9260853 8 F -0.7593689 0.2654856 -0.3955278 0.2654856 -0.7593689 0.3955278 -0.3631139 0.3631139 -0.9260853 9 K 1.2276117 -0.0000000 0.0000000 -0.0000000 1.2276117 0.0000000 0.0000000 0.0000000 1.4423649 10 K 1.2276117 -0.0000000 0.0000000 -0.0000000 1.2276117 0.0000000 0.0000000 0.0000000 1.4423649 11 Au 1.8098638 0.7857838 0.0000000 0.7857838 1.8098638 0.0000000 0.0000000 0.0000000 2.2619765 12 Au 1.8098638 -0.7857838 0.0000000 -0.7857838 1.8098638 0.0000000 0.0000000 0.0000000 2.2619765 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yzx) 0.00000001 (yzx) 0.00000001 (yxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:43:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:43:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.032139780000001 3.032139780000001 5.714993910000000 b 3.032139780000001 -3.032139780000001 5.714993910000000 c 3.032139780000001 3.032139780000001 -5.714993910000000 Atomic positions (fractional): 1 F 0.77958632821345 0.27958632821345 0.82201970680754 18.998 2 F 0.54243337859409 0.04243337859409 0.82201970680754 18.998 3 F 0.22041367178655 0.72041367178655 0.17798029319246 18.998 4 F 0.72041367178655 0.54243337859409 0.50000000000000 18.998 5 F 0.45756662140591 0.95756662140591 0.17798029319246 18.998 6 F 0.95756662140591 0.77958632821345 0.50000000000000 18.998 7 F 0.27958632821345 0.45756662140591 0.50000000000000 18.998 8 F 0.04243337859409 0.22041367178655 0.50000000000000 18.998 9 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 10 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 11 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 12 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.128559120000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.128559120000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.429987819999999 Atomic positions (fractional): 1 F 0.08050492670189 0.33050492670189 0.11857647480968 18.998 > 1 2 F 0.58050492670189 0.33050492670189 0.11857647480968 18.998 > 1 3 F 0.08050492670189 0.83050492670189 0.11857647480968 18.998 > 1 4 F 0.58050492670189 0.83050492670189 0.11857647480968 18.998 > 1 5 F 0.33050492670189 0.08050492670189 0.38142352519032 18.998 > 5 6 F 0.83050492670189 0.08050492670189 0.38142352519032 18.998 > 5 7 F 0.33050492670189 0.58050492670189 0.38142352519032 18.998 > 5 8 F 0.83050492670189 0.58050492670189 0.38142352519032 18.998 > 5 9 F 0.16949507329811 0.41949507329811 0.38142352519032 18.998 > 9 10 F 0.66949507329811 0.41949507329811 0.38142352519032 18.998 > 9 11 F 0.16949507329811 0.91949507329811 0.38142352519032 18.998 > 9 12 F 0.66949507329811 0.91949507329811 0.38142352519032 18.998 > 9 13 F 0.08050492670189 0.16949507329811 0.38142352519032 18.998 > 13 14 F 0.58050492670189 0.16949507329811 0.38142352519032 18.998 > 13 15 F 0.08050492670189 0.66949507329811 0.38142352519032 18.998 > 13 16 F 0.58050492670189 0.66949507329811 0.38142352519032 18.998 > 13 17 F 0.41949507329811 0.16949507329811 0.11857647480968 18.998 > 17 18 F 0.91949507329811 0.16949507329811 0.11857647480968 18.998 > 17 19 F 0.41949507329811 0.66949507329811 0.11857647480968 18.998 > 17 20 F 0.91949507329811 0.66949507329811 0.11857647480968 18.998 > 17 21 F 0.33050492670189 0.41949507329811 0.11857647480968 18.998 > 21 22 F 0.83050492670189 0.41949507329811 0.11857647480968 18.998 > 21 23 F 0.33050492670189 0.91949507329811 0.11857647480968 18.998 > 21 24 F 0.83050492670189 0.91949507329811 0.11857647480968 18.998 > 21 25 F 0.16949507329811 0.08050492670189 0.11857647480968 18.998 > 25 26 F 0.66949507329811 0.08050492670189 0.11857647480968 18.998 > 25 27 F 0.16949507329811 0.58050492670189 0.11857647480968 18.998 > 25 28 F 0.66949507329811 0.58050492670189 0.11857647480968 18.998 > 25 29 F 0.41949507329811 0.33050492670189 0.38142352519032 18.998 > 29 30 F 0.91949507329811 0.33050492670189 0.38142352519032 18.998 > 29 31 F 0.41949507329811 0.83050492670189 0.38142352519032 18.998 > 29 32 F 0.91949507329811 0.83050492670189 0.38142352519032 18.998 > 29 33 F 0.33050492670189 0.08050492670189 0.61857647480968 18.998 > 1 34 F 0.83050492670189 0.08050492670189 0.61857647480968 18.998 > 1 35 F 0.33050492670189 0.58050492670189 0.61857647480968 18.998 > 1 36 F 0.83050492670189 0.58050492670189 0.61857647480968 18.998 > 1 37 F 0.08050492670189 0.33050492670189 0.88142352519032 18.998 > 5 38 F 0.58050492670189 0.33050492670189 0.88142352519032 18.998 > 5 39 F 0.08050492670189 0.83050492670189 0.88142352519032 18.998 > 5 40 F 0.58050492670189 0.83050492670189 0.88142352519032 18.998 > 5 41 F 0.41949507329811 0.16949507329811 0.88142352519032 18.998 > 9 42 F 0.91949507329811 0.16949507329811 0.88142352519032 18.998 > 9 43 F 0.41949507329811 0.66949507329811 0.88142352519032 18.998 > 9 44 F 0.91949507329811 0.66949507329811 0.88142352519032 18.998 > 9 45 F 0.33050492670189 0.41949507329811 0.88142352519032 18.998 > 13 46 F 0.83050492670189 0.41949507329811 0.88142352519032 18.998 > 13 47 F 0.33050492670189 0.91949507329811 0.88142352519032 18.998 > 13 48 F 0.83050492670189 0.91949507329811 0.88142352519032 18.998 > 13 49 F 0.16949507329811 0.41949507329811 0.61857647480968 18.998 > 17 50 F 0.66949507329811 0.41949507329811 0.61857647480968 18.998 > 17 51 F 0.16949507329811 0.91949507329811 0.61857647480968 18.998 > 17 52 F 0.66949507329811 0.91949507329811 0.61857647480968 18.998 > 17 53 F 0.08050492670189 0.16949507329811 0.61857647480968 18.998 > 21 54 F 0.58050492670189 0.16949507329811 0.61857647480968 18.998 > 21 55 F 0.08050492670189 0.66949507329811 0.61857647480968 18.998 > 21 56 F 0.58050492670189 0.66949507329811 0.61857647480968 18.998 > 21 57 F 0.41949507329811 0.33050492670189 0.61857647480968 18.998 > 25 58 F 0.91949507329811 0.33050492670189 0.61857647480968 18.998 > 25 59 F 0.41949507329811 0.83050492670189 0.61857647480968 18.998 > 25 60 F 0.91949507329811 0.83050492670189 0.61857647480968 18.998 > 25 61 F 0.16949507329811 0.08050492670189 0.88142352519032 18.998 > 29 62 F 0.66949507329811 0.08050492670189 0.88142352519032 18.998 > 29 63 F 0.16949507329811 0.58050492670189 0.88142352519032 18.998 > 29 64 F 0.66949507329811 0.58050492670189 0.88142352519032 18.998 > 29 65 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 65 66 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 65 67 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 65 68 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 65 69 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 69 70 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 69 71 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 69 72 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 69 73 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 65 74 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 65 75 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 65 76 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 65 77 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 69 78 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 69 79 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 69 80 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 69 81 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 81 82 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 81 83 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 81 84 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 81 85 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 85 86 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 85 87 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 85 88 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 85 89 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 81 90 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 81 91 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 81 92 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 81 93 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 85 94 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 85 95 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 85 96 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.2767500 0.0000000 0.0000000 0.0000000 2.2767500 0.0000000 0.0000000 0.0000000 2.4101635 -------------------------- Born effective charges -------------------------- 1 F -0.7593689 -0.2654856 -0.3955278 -0.2654856 -0.7593689 -0.3955278 -0.3631139 -0.3631139 -0.9260853 2 F -0.7593689 -0.2654856 0.3955278 -0.2654856 -0.7593689 0.3955278 0.3631139 0.3631139 -0.9260853 3 F -0.7593689 -0.2654856 -0.3955278 -0.2654856 -0.7593689 -0.3955278 -0.3631139 -0.3631139 -0.9260853 4 F -0.7593689 0.2654856 0.3955278 0.2654856 -0.7593689 -0.3955278 0.3631139 -0.3631139 -0.9260853 5 F -0.7593689 -0.2654856 0.3955278 -0.2654856 -0.7593689 0.3955278 0.3631139 0.3631139 -0.9260853 6 F -0.7593689 0.2654856 -0.3955278 0.2654856 -0.7593689 0.3955278 -0.3631139 0.3631139 -0.9260853 7 F -0.7593689 0.2654856 0.3955278 0.2654856 -0.7593689 -0.3955278 0.3631139 -0.3631139 -0.9260853 8 F -0.7593689 0.2654856 -0.3955278 0.2654856 -0.7593689 0.3955278 -0.3631139 0.3631139 -0.9260853 9 K 1.2276117 -0.0000000 0.0000000 -0.0000000 1.2276117 0.0000000 0.0000000 0.0000000 1.4423649 10 K 1.2276117 -0.0000000 0.0000000 -0.0000000 1.2276117 0.0000000 0.0000000 0.0000000 1.4423649 11 Au 1.8098638 0.7857838 0.0000000 0.7857838 1.8098638 0.0000000 0.0000000 0.0000000 2.2619765 12 Au 1.8098638 -0.7857838 0.0000000 -0.7857838 1.8098638 0.0000000 0.0000000 0.0000000 2.2619765 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yzx) 0.00000001 (yzx) 0.00000001 (yxz) 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 8 16 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 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: 0.70, Number of G-points: 287, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/65) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 2.777 ( 0.000 0.000 0.000) 0.000 3.584 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.803 ( 0.000 0.000 0.000) 0.000 3.803 ( 0.000 0.000 0.000) 0.000 4.081 ( 0.000 0.000 0.000) 0.000 4.376 ( 0.000 0.000 0.000) 0.000 4.376 ( 0.000 0.000 0.000) 0.000 5.059 ( 0.000 0.000 0.000) 0.000 5.855 ( 0.000 0.000 0.000) 0.000 6.123 ( 0.000 0.000 0.000) 0.000 6.358 ( 0.000 0.000 0.000) 0.000 6.802 ( 0.000 0.000 0.000) 0.000 7.101 ( 0.000 0.000 0.000) 0.000 7.168 ( 0.000 0.000 0.000) 0.000 7.168 ( 0.000 0.000 0.000) 0.000 7.191 ( 0.000 0.000 0.000) 0.000 7.534 ( 0.000 0.000 0.000) 0.000 7.534 ( 0.000 0.000 0.000) 0.000 16.455 ( 0.000 0.000 0.000) 0.000 16.455 ( 0.000 0.000 0.000) 0.000 17.167 ( 0.000 0.000 0.000) 0.000 17.251 ( 0.000 0.000 0.000) 0.000 17.453 ( 0.000 0.000 0.000) 0.000 17.556 ( 0.000 0.000 0.000) 0.000 17.556 ( 0.000 0.000 0.000) 0.000 17.650 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/65) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 13.243 -0.000 0.484) 13.252 0.711 ( 12.610 0.000 7.602) 14.724 1.168 ( 14.913 0.000 12.238) 19.291 1.435 ( -3.267 0.000 -1.270) 3.505 1.479 ( 1.247 0.000 1.512) 1.960 1.520 ( 0.715 -0.000 -0.644) 0.962 1.610 ( -1.936 0.000 2.074) 2.837 1.767 ( -0.489 -0.000 -4.200) 4.228 2.949 ( 5.148 0.000 4.613) 6.912 3.018 ( -7.666 -0.000 -11.668) 13.961 3.387 ( 5.961 -0.000 -21.517) 22.328 3.551 ( -12.372 0.000 10.594) 16.288 4.070 ( -5.364 0.000 -2.116) 5.766 4.143 ( -8.759 0.000 4.644) 9.915 4.211 ( 12.634 -0.000 -10.708) 16.561 4.308 ( -0.945 0.000 15.801) 15.829 4.844 ( 3.163 0.000 9.176) 9.706 4.937 ( -5.208 0.000 2.580) 5.812 5.848 ( -1.819 0.000 3.834) 4.243 6.060 ( -1.068 -0.000 -3.585) 3.740 6.471 ( 4.808 -0.000 1.247) 4.967 6.884 ( 1.213 0.000 3.578) 3.778 7.022 ( -3.154 -0.000 -1.854) 3.658 7.149 ( -0.840 -0.000 -2.070) 2.234 7.223 ( 1.776 -0.000 0.896) 1.990 7.315 ( 0.743 0.000 0.511) 0.901 7.527 ( 0.520 -0.000 -0.928) 1.064 7.766 ( -0.240 -0.000 -9.216) 9.219 16.433 ( -0.099 -0.000 -0.373) 0.386 16.475 ( -0.383 0.000 1.630) 1.675 17.145 ( 0.095 -0.000 -1.320) 1.323 17.199 ( -1.776 0.000 0.221) 1.789 17.553 ( 4.527 -0.000 -1.728) 4.846 17.665 ( -0.121 0.000 2.963) 2.966 17.691 ( 4.408 0.000 2.900) 5.276 18.339 ( -9.026 0.000 4.226) 9.966 ======================= Grid point 2 (3/65) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( -9.783 0.000 -0.970) 9.831 1.088 ( 9.783 -0.000 0.970) 9.831 1.307 ( -6.179 -0.000 -5.303) 8.142 1.307 ( 6.179 0.000 5.303) 8.142 1.538 ( 1.237 -0.000 -0.609) 1.378 1.538 ( -1.237 0.000 0.609) 1.378 1.698 ( -0.956 -0.000 -3.701) 3.823 1.698 ( 0.956 0.000 3.701) 3.823 3.025 ( -6.831 -0.000 -8.459) 10.873 3.025 ( 6.831 0.000 8.459) 10.873 3.312 ( 10.099 -0.000 -7.776) 12.746 3.312 ( -10.099 0.000 7.776) 12.746 3.831 ( 4.610 -0.000 -2.499) 5.243 3.831 ( -4.610 0.000 2.499) 5.243 4.458 ( 6.450 -0.000 -6.227) 8.966 4.458 ( -6.450 0.000 6.227) 8.966 4.938 ( 1.479 -0.000 -7.446) 7.592 4.938 ( -1.479 0.000 7.446) 7.592 5.916 ( -0.123 -0.000 -5.695) 5.697 5.916 ( 0.123 0.000 5.695) 5.697 6.766 ( -6.098 0.000 -3.013) 6.801 6.766 ( 6.098 -0.000 3.013) 6.801 7.033 ( -1.684 -0.000 -3.594) 3.969 7.033 ( 1.684 0.000 3.594) 3.969 7.314 ( -1.298 0.000 -0.373) 1.350 7.314 ( 1.298 -0.000 0.373) 1.350 7.578 ( -1.653 -0.000 -2.457) 2.961 7.578 ( 1.653 0.000 2.457) 2.961 16.459 ( 1.367 -0.000 -0.468) 1.445 16.459 ( -1.367 0.000 0.468) 1.445 17.146 ( 1.209 -0.000 -0.880) 1.496 17.146 ( -1.209 0.000 0.880) 1.496 17.671 ( 3.579 -0.000 -3.866) 5.268 17.671 ( -3.579 0.000 3.866) 5.268 18.000 ( -7.379 0.000 -2.317) 7.735 18.000 ( 7.379 -0.000 2.317) 7.735 ======================= Grid point 5 (4/65) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 8.286 8.286 0.000) 11.719 0.443 ( 10.395 10.395 0.000) 14.701 0.748 ( 16.511 16.511 0.000) 23.351 1.450 ( -0.328 -0.328 0.000) 0.464 1.463 ( 1.210 1.210 0.000) 1.712 1.513 ( 0.522 0.522 0.000) 0.738 1.650 ( -3.045 -3.045 0.000) 4.306 1.823 ( -2.465 -2.465 0.000) 3.486 2.790 ( -1.995 -1.995 0.000) 2.821 3.205 ( -5.472 -5.472 0.000) 7.738 3.625 ( -6.541 -6.541 0.000) 9.251 3.764 ( -2.346 -2.346 0.000) 3.318 4.069 ( 10.087 10.087 0.000) 14.265 4.152 ( 2.147 2.147 0.000) 3.036 4.175 ( 3.275 3.275 0.000) 4.632 4.276 ( -3.912 -3.912 0.000) 5.532 4.427 ( 2.091 2.091 0.000) 2.957 4.985 ( -3.328 -3.328 0.000) 4.707 5.845 ( -0.228 -0.228 0.000) 0.323 6.119 ( -0.043 -0.043 0.000) 0.061 6.406 ( 2.120 2.120 0.000) 2.999 6.820 ( 0.800 0.800 0.000) 1.131 7.074 ( -1.338 -1.338 0.000) 1.892 7.170 ( 0.062 0.062 0.000) 0.087 7.182 ( -0.440 -0.440 0.000) 0.622 7.317 ( 0.872 0.872 0.000) 1.233 7.539 ( 0.177 0.177 0.000) 0.251 7.940 ( -2.521 -2.521 0.000) 3.565 16.425 ( -1.151 -1.151 0.000) 1.628 16.469 ( 0.662 0.662 0.000) 0.937 17.167 ( 0.048 0.048 0.000) 0.069 17.259 ( 0.288 0.288 0.000) 0.407 17.509 ( 2.154 2.154 0.000) 3.046 17.563 ( 0.303 0.303 0.000) 0.429 17.640 ( -0.257 -0.257 0.000) 0.363 18.325 ( -1.747 -1.747 0.000) 2.471 ======================= Grid point 6 (5/65) ======================= q-point: ( 0.00 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 11.732 3.310 -0.607) 12.205 0.966 ( 11.331 1.054 5.349) 12.574 1.330 ( -5.408 -0.430 -2.567) 6.002 1.396 ( 2.878 -0.147 0.998) 3.050 1.487 ( 1.039 -1.992 1.761) 2.854 1.532 ( -0.390 0.199 0.644) 0.778 1.600 ( 0.842 -0.010 3.174) 3.284 1.761 ( 1.530 0.764 -1.012) 1.987 2.719 ( 1.141 -14.988 1.594) 15.116 3.025 ( -5.581 -1.824 -2.867) 6.534 3.317 ( -0.377 1.007 0.563) 1.214 3.673 ( -7.790 7.771 -11.294) 15.768 3.804 ( 0.933 -2.029 1.358) 2.614 4.038 ( -5.709 5.691 1.266) 8.159 4.416 ( -0.231 5.407 10.044) 11.410 4.463 ( 10.141 0.417 -8.857) 13.471 4.795 ( -5.001 -1.917 6.508) 8.428 4.895 ( 5.079 -2.836 2.493) 6.329 5.848 ( -0.764 2.716 3.419) 4.433 6.059 ( 0.009 1.187 -4.931) 5.072 6.586 ( 5.320 0.270 2.014) 5.694 6.918 ( 1.578 0.186 3.408) 3.760 6.931 ( -4.500 -0.905 -2.223) 5.100 7.124 ( -1.236 -0.322 -2.044) 2.410 7.239 ( 2.195 -1.774 0.872) 2.953 7.330 ( -0.565 0.168 0.258) 0.643 7.536 ( 0.146 0.009 0.060) 0.158 7.705 ( -3.615 -1.425 -4.639) 6.051 16.425 ( -0.257 -0.902 1.843) 2.068 16.475 ( 0.075 1.135 -0.386) 1.201 17.156 ( 0.720 0.404 -1.332) 1.567 17.182 ( -2.143 1.669 0.253) 2.729 17.615 ( 0.407 -1.431 2.288) 2.729 17.674 ( 1.754 0.602 -0.598) 1.948 17.769 ( 6.392 -2.449 3.000) 7.474 18.164 ( -6.111 -1.752 -1.272) 6.484 ======================= Grid point 7 (6/65) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -9.028 3.381 -3.865) 10.386 1.129 ( -9.018 0.349 -8.620) 12.480 1.289 ( 6.744 0.226 1.057) 6.830 1.394 ( 2.386 0.217 1.023) 2.605 1.498 ( -0.817 -2.058 0.782) 2.348 1.548 ( 0.747 -0.692 -0.835) 1.317 1.668 ( -1.797 -0.264 -2.380) 2.994 1.746 ( 1.240 2.513 0.842) 2.926 2.720 ( -6.533 -10.090 2.096) 12.202 3.037 ( 4.214 -8.439 -2.749) 9.825 3.183 ( -6.828 6.901 8.297) 12.770 3.521 ( 7.843 -4.297 5.567) 10.534 3.812 ( -0.406 5.873 -1.212) 6.011 4.107 ( 8.870 8.315 -2.899) 12.499 4.300 ( -9.063 -0.056 4.656) 10.189 4.617 ( 3.679 3.885 -8.161) 9.758 4.874 ( -0.001 -3.969 2.383) 4.630 4.965 ( 2.231 -1.859 -6.005) 6.670 5.924 ( -0.041 0.649 0.554) 0.854 5.980 ( 2.429 2.657 -2.115) 4.175 6.640 ( -5.959 0.592 -2.683) 6.562 6.870 ( 4.747 -1.060 3.013) 5.722 6.998 ( -1.595 0.165 -3.523) 3.871 7.061 ( 1.233 -0.269 3.565) 3.782 7.262 ( -1.983 -1.555 -1.055) 2.732 7.333 ( 1.120 -0.242 0.032) 1.146 7.537 ( -1.728 -0.100 -0.058) 1.732 7.594 ( 0.362 -0.504 4.813) 4.853 16.438 ( -0.794 0.345 1.003) 1.325 16.478 ( 0.596 -0.477 -0.692) 1.031 17.129 ( -0.966 0.324 0.980) 1.414 17.189 ( 1.608 1.141 -0.289) 1.992 17.596 ( -3.307 0.484 2.617) 4.244 17.723 ( 1.704 -0.340 -3.436) 3.850 17.849 ( -5.439 -1.635 -3.808) 6.838 18.145 ( 9.458 -3.351 0.123) 10.035 ======================= Grid point 8 (7/65) ======================= q-point: ( 0.00 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( -7.911 7.911 -5.670) 12.542 0.488 ( -6.600 6.600 -10.879) 14.334 0.986 ( -11.526 11.526 -16.662) 23.309 1.458 ( -0.376 0.376 0.358) 0.641 1.463 ( 0.273 -0.273 -1.077) 1.144 1.517 ( -0.691 0.691 -0.236) 1.005 1.649 ( 2.123 -2.123 0.204) 3.010 1.748 ( 0.142 -0.142 4.008) 4.013 2.846 ( 3.163 -3.163 -4.118) 6.080 3.038 ( 3.201 -3.201 12.066) 12.887 3.439 ( -3.104 3.104 23.478) 23.885 3.772 ( -5.532 5.532 2.943) 8.358 3.994 ( 3.267 -3.267 -12.623) 13.442 3.999 ( 5.138 -5.138 1.072) 7.345 4.293 ( 1.036 -1.036 -0.524) 1.557 4.428 ( -1.300 1.300 -9.918) 10.087 4.783 ( 2.300 -2.300 -14.128) 14.498 4.990 ( 2.830 -2.830 -0.584) 4.044 5.882 ( 0.333 -0.333 -3.201) 3.235 6.083 ( 0.896 -0.896 1.503) 1.966 6.416 ( -2.317 2.317 -0.845) 3.383 6.874 ( -0.183 0.183 -3.858) 3.866 7.055 ( 1.485 -1.485 1.629) 2.658 7.159 ( 0.443 -0.443 2.054) 2.148 7.181 ( -0.057 0.057 -0.975) 0.978 7.318 ( -1.409 1.409 -0.107) 1.996 7.523 ( -0.389 0.389 1.434) 1.536 7.742 ( -2.846 2.846 12.231) 12.876 16.455 ( 0.403 -0.403 -0.969) 1.124 16.455 ( -0.437 0.437 0.959) 1.141 17.144 ( 0.316 -0.316 1.081) 1.170 17.242 ( -0.148 0.148 0.763) 0.791 17.510 ( -2.350 2.350 0.425) 3.351 17.596 ( -0.608 0.608 -2.848) 2.975 17.672 ( -1.423 1.423 -2.256) 3.023 18.468 ( 8.857 -8.857 -8.295) 15.023 ======================= Grid point 9 (8/65) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 103 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 8.556 8.556 0.000) 12.100 0.840 ( 8.620 8.620 0.000) 12.191 1.278 ( 7.733 7.733 0.000) 10.936 1.381 ( -2.655 -2.655 0.000) 3.755 1.500 ( -3.859 -3.859 0.000) 5.457 1.530 ( 1.924 1.924 0.000) 2.720 1.532 ( -0.313 -0.313 0.000) 0.443 1.740 ( -0.029 -0.029 0.000) 0.042 2.482 ( -10.206 -10.206 0.000) 14.433 3.281 ( 6.197 6.197 0.000) 8.763 3.360 ( -5.737 -5.737 0.000) 8.113 3.546 ( -8.290 -8.290 0.000) 11.724 4.178 ( 0.037 0.037 0.000) 0.053 4.247 ( 2.691 2.691 0.000) 3.805 4.360 ( 5.394 5.394 0.000) 7.628 4.376 ( 2.987 2.987 0.000) 4.224 4.511 ( 1.675 1.675 0.000) 2.369 4.855 ( -1.122 -1.122 0.000) 1.586 5.864 ( 1.271 1.271 0.000) 1.797 6.132 ( 0.828 0.828 0.000) 1.171 6.507 ( 2.404 2.404 0.000) 3.399 6.859 ( 0.944 0.944 0.000) 1.334 6.993 ( -2.438 -2.438 0.000) 3.447 7.156 ( -0.779 -0.779 0.000) 1.101 7.174 ( 0.142 0.142 0.000) 0.201 7.336 ( -0.207 -0.207 0.000) 0.293 7.542 ( -0.123 -0.123 0.000) 0.174 7.800 ( -4.030 -4.030 0.000) 5.699 16.385 ( -0.623 -0.623 0.000) 0.881 16.506 ( 1.089 1.089 0.000) 1.540 17.174 ( 0.312 0.312 0.000) 0.442 17.261 ( -0.348 -0.348 0.000) 0.493 17.552 ( -0.328 -0.328 0.000) 0.464 17.574 ( 0.178 0.178 0.000) 0.252 17.678 ( 2.107 2.107 0.000) 2.979 18.224 ( -2.982 -2.982 0.000) 4.218 ======================= Grid point 10 (9/65) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 2.747 2.149 0.291) 3.499 1.176 ( 4.085 1.680 -0.227) 4.423 1.265 ( 2.949 1.172 1.293) 3.427 1.361 ( -2.317 -1.612 -2.191) 3.573 1.434 ( 1.442 -2.594 1.604) 3.374 1.494 ( -0.371 -2.000 -0.132) 2.038 1.648 ( 1.696 1.762 3.475) 4.250 1.805 ( -1.803 0.989 -1.242) 2.402 2.464 ( 6.731 -17.302 5.842) 19.463 2.790 ( -9.361 -1.789 -3.644) 10.203 3.312 ( 0.310 -4.527 -3.635) 5.814 3.584 ( -2.763 4.467 -8.369) 9.880 3.912 ( -4.674 10.177 9.731) 14.836 4.260 ( 4.135 9.970 -1.339) 10.877 4.356 ( -5.887 -1.114 1.958) 6.303 4.667 ( 5.709 -1.013 3.671) 6.862 4.716 ( 1.491 -0.231 -0.142) 1.515 4.945 ( 4.439 -2.461 -4.505) 6.787 5.903 ( -0.802 3.273 2.844) 4.410 6.115 ( 1.342 2.519 -5.122) 5.864 6.673 ( 3.370 -1.190 3.054) 4.701 6.827 ( -3.657 0.001 -2.567) 4.468 6.948 ( 1.160 -0.087 3.464) 3.655 7.092 ( -1.181 -0.134 -1.993) 2.321 7.249 ( 2.417 -1.959 0.953) 3.254 7.289 ( -1.739 -1.314 -0.444) 2.224 7.531 ( -0.293 -0.195 0.762) 0.840 7.595 ( -3.232 -1.524 -1.562) 3.900 16.405 ( -0.183 -0.380 2.016) 2.060 16.506 ( 0.161 1.189 -1.624) 2.019 17.166 ( -2.160 1.307 0.355) 2.550 17.189 ( 0.848 0.719 -0.646) 1.286 17.575 ( -1.155 -0.635 3.052) 3.324 17.702 ( 2.139 -1.654 0.857) 2.836 17.857 ( 7.766 -4.013 0.258) 8.745 18.016 ( -4.744 -1.378 -3.723) 6.186 ======================= Grid point 11 (10/65) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( -5.764 5.764 -5.101) 9.616 1.001 ( -6.290 6.290 -9.535) 13.040 1.385 ( 2.065 -2.065 1.838) 3.451 1.411 ( 0.385 -0.385 -0.811) 0.977 1.452 ( 1.197 -1.197 -1.912) 2.554 1.551 ( 0.509 -0.509 -0.790) 1.069 1.637 ( -0.605 0.605 -1.620) 1.833 1.801 ( -1.957 1.957 -2.220) 3.548 2.522 ( 3.774 -3.774 4.857) 7.217 2.972 ( 5.409 -5.409 -3.265) 8.317 3.223 ( -6.602 6.602 8.201) 12.427 3.495 ( 6.205 -6.205 12.278) 15.092 4.032 ( -6.273 6.273 -0.873) 8.914 4.053 ( 1.760 -1.760 -3.085) 3.965 4.381 ( -3.415 3.415 -1.778) 5.146 4.636 ( -0.278 0.278 -1.508) 1.558 4.902 ( 4.119 -4.119 -5.649) 8.115 4.918 ( 1.746 -1.746 -4.697) 5.307 5.932 ( -0.530 0.530 1.189) 1.405 6.051 ( 0.131 -0.131 -3.258) 3.263 6.578 ( -3.443 3.443 -2.382) 5.421 6.909 ( 2.859 -2.859 2.960) 5.011 6.982 ( -0.865 0.865 -3.476) 3.685 7.071 ( 0.712 -0.712 3.527) 3.668 7.212 ( -0.191 0.191 -1.321) 1.348 7.345 ( 0.783 -0.783 -0.024) 1.107 7.517 ( -0.701 0.701 0.963) 1.382 7.587 ( -0.040 0.040 5.697) 5.697 16.438 ( -0.416 0.416 2.231) 2.307 16.472 ( 0.167 -0.167 -1.714) 1.730 17.121 ( -0.593 0.593 1.039) 1.336 17.226 ( 0.271 -0.271 0.525) 0.650 17.573 ( -1.881 1.881 2.485) 3.640 17.739 ( -1.693 1.693 -5.661) 6.146 17.752 ( 0.788 -0.788 -2.787) 3.002 18.216 ( 8.005 -8.005 -0.996) 11.365 ======================= Grid point 13 (11/65) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 7.656 7.656 0.000) 10.827 1.125 ( 4.786 4.786 0.000) 6.768 1.261 ( -2.702 -2.702 0.000) 3.821 1.366 ( -0.965 -0.965 0.000) 1.364 1.379 ( -0.829 -0.829 0.000) 1.173 1.486 ( -1.381 -1.381 0.000) 1.954 1.611 ( 1.805 1.805 0.000) 2.553 1.862 ( 3.801 3.801 0.000) 5.376 2.059 ( -10.070 -10.070 0.000) 14.241 3.175 ( -3.116 -3.116 0.000) 4.406 3.179 ( -7.974 -7.974 0.000) 11.277 3.582 ( 7.886 7.886 0.000) 11.153 4.242 ( 2.149 2.149 0.000) 3.040 4.256 ( -6.666 -6.666 0.000) 9.428 4.374 ( 3.188 3.188 0.000) 4.509 4.551 ( 0.136 0.136 0.000) 0.192 4.578 ( 4.536 4.536 0.000) 6.415 4.955 ( 3.825 3.825 0.000) 5.409 5.932 ( 1.580 1.580 0.000) 2.235 6.191 ( 1.854 1.854 0.000) 2.622 6.581 ( 1.019 1.019 0.000) 1.441 6.890 ( 0.527 0.527 0.000) 0.745 6.896 ( -1.877 -1.877 0.000) 2.655 7.124 ( -0.648 -0.648 0.000) 0.916 7.179 ( 0.079 0.079 0.000) 0.112 7.298 ( -1.377 -1.377 0.000) 1.948 7.531 ( -0.323 -0.323 0.000) 0.457 7.638 ( -3.332 -3.332 0.000) 4.712 16.376 ( 0.064 0.064 0.000) 0.091 16.550 ( 0.881 0.881 0.000) 1.246 17.192 ( 0.474 0.474 0.000) 0.670 17.233 ( -0.783 -0.783 0.000) 1.107 17.529 ( -0.508 -0.508 0.000) 0.718 17.576 ( -0.051 -0.051 0.000) 0.073 17.755 ( 1.330 1.330 0.000) 1.880 18.102 ( -2.550 -2.550 0.000) 3.606 ======================= Grid point 14 (12/65) ======================= q-point: ( 0.00 -0.75 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( -2.335 2.335 -2.318) 4.035 1.252 ( -0.085 0.085 1.352) 1.357 1.310 ( 2.003 -2.003 3.679) 4.644 1.315 ( -0.112 0.112 -2.129) 2.135 1.454 ( 0.733 -0.733 -1.532) 1.849 1.507 ( 2.562 -2.562 -2.755) 4.552 1.710 ( -2.444 2.444 2.536) 4.287 1.745 ( 0.537 -0.537 5.611) 5.662 2.334 ( 10.844 -10.844 1.874) 15.449 2.662 ( -0.774 0.774 -4.449) 4.582 3.260 ( 2.250 -2.250 -0.543) 3.228 3.614 ( -6.914 6.914 -10.422) 14.290 4.047 ( -4.674 4.674 6.494) 9.267 4.157 ( -3.555 3.555 12.225) 13.219 4.549 ( 1.368 -1.368 0.985) 2.171 4.581 ( -3.150 3.150 -2.380) 5.050 4.802 ( 6.347 -6.347 0.527) 8.992 4.959 ( 1.645 -1.645 -8.906) 9.205 5.930 ( -2.116 2.116 2.382) 3.825 6.169 ( -0.480 0.480 -4.764) 4.812 6.681 ( 0.967 -0.967 3.082) 3.372 6.798 ( -0.742 0.742 -2.151) 2.393 6.959 ( 0.562 -0.562 3.534) 3.622 7.078 ( -0.555 0.555 -1.956) 2.108 7.246 ( -0.235 0.235 -0.789) 0.856 7.255 ( 2.332 -2.332 1.000) 3.446 7.525 ( -0.110 0.110 0.923) 0.936 7.540 ( -0.622 0.622 -0.373) 0.956 16.400 ( -0.089 0.089 1.854) 1.859 16.521 ( -0.543 0.543 -2.002) 2.144 17.154 ( -1.682 1.682 0.404) 2.412 17.209 ( 0.248 -0.248 -0.212) 0.410 17.556 ( -0.302 0.302 2.657) 2.691 17.707 ( 2.040 -2.040 2.104) 3.571 17.900 ( 6.644 -6.644 -0.401) 9.404 17.943 ( -1.778 1.778 -5.001) 5.597 ======================= Grid point 17 (13/65) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.223 ( 0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.458 ( -0.000 -0.000 0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.946 ( 0.000 0.000 0.000) 0.000 2.996 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.859 ( 0.000 0.000 0.000) 0.000 3.997 ( 0.000 0.000 0.000) 0.000 4.295 ( 0.000 0.000 0.000) 0.000 4.464 ( 0.000 0.000 0.000) 0.000 4.535 ( 0.000 0.000 0.000) 0.000 4.681 ( 0.000 0.000 0.000) 0.000 5.045 ( 0.000 0.000 0.000) 0.000 5.967 ( 0.000 0.000 0.000) 0.000 6.242 ( 0.000 0.000 0.000) 0.000 6.597 ( 0.000 0.000 0.000) 0.000 6.858 ( 0.000 0.000 0.000) 0.000 6.901 ( 0.000 0.000 0.000) 0.000 7.110 ( 0.000 0.000 0.000) 0.000 7.180 ( 0.000 0.000 0.000) 0.000 7.260 ( 0.000 0.000 0.000) 0.000 7.523 ( 0.000 0.000 0.000) 0.000 7.563 ( 0.000 0.000 0.000) 0.000 16.379 ( 0.000 0.000 0.000) 0.000 16.569 ( 0.000 0.000 0.000) 0.000 17.201 ( 0.000 0.000 0.000) 0.000 17.217 ( 0.000 0.000 0.000) 0.000 17.518 ( 0.000 0.000 0.000) 0.000 17.574 ( 0.000 0.000 0.000) 0.000 17.782 ( 0.000 0.000 0.000) 0.000 18.044 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 35 (14/65) ======================= q-point: ( 0.06 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( -15.063 0.000 -0.000) 15.063 0.318 ( -15.220 0.000 -0.000) 15.220 0.510 ( -24.276 0.000 -0.000) 24.276 1.445 ( -0.672 0.000 -0.000) 0.672 1.456 ( -1.285 0.000 -0.000) 1.285 1.509 ( -0.017 0.000 -0.000) 0.017 1.676 ( 3.893 -0.000 0.000) 3.893 1.867 ( 1.207 -0.000 0.000) 1.207 2.807 ( -2.889 0.000 -0.000) 2.889 3.423 ( 11.856 -0.000 0.000) 11.856 3.662 ( 11.358 -0.000 0.000) 11.358 3.676 ( -3.228 0.000 -0.000) 3.228 3.842 ( -3.808 0.000 -0.000) 3.808 4.103 ( 0.317 -0.000 0.000) 0.317 4.279 ( -13.151 0.000 -0.000) 13.151 4.312 ( 6.210 -0.000 0.000) 6.210 4.416 ( -4.098 0.000 -0.000) 4.098 5.020 ( 3.763 -0.000 0.000) 3.763 5.840 ( 1.382 -0.000 0.000) 1.382 6.119 ( 0.283 -0.000 0.000) 0.283 6.384 ( -2.475 0.000 -0.000) 2.475 6.812 ( -0.907 0.000 -0.000) 0.907 7.088 ( 1.354 -0.000 0.000) 1.354 7.180 ( -1.124 0.000 -0.000) 1.124 7.187 ( 0.436 -0.000 0.000) 0.436 7.298 ( -0.459 0.000 -0.000) 0.459 7.535 ( -0.098 0.000 -0.000) 0.098 7.967 ( 2.543 -0.000 0.000) 2.543 16.448 ( 0.574 -0.000 0.000) 0.574 16.452 ( 0.292 -0.000 0.000) 0.292 17.167 ( -0.008 0.000 -0.000) 0.008 17.233 ( 1.534 -0.000 0.000) 1.534 17.486 ( -3.180 0.000 -0.000) 3.180 17.584 ( -2.542 0.000 -0.000) 2.542 17.643 ( 0.693 -0.000 0.000) 0.693 18.341 ( 1.920 -0.000 0.000) 1.920 ======================= Grid point 36 (15/65) ======================= q-point: ( 0.06 0.19 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 6.857 0.000 9.610) 11.806 0.458 ( 11.100 0.000 10.916) 15.569 0.842 ( 15.322 0.000 20.873) 25.893 1.457 ( 0.831 0.000 1.015) 1.312 1.459 ( 0.592 -0.000 0.291) 0.659 1.510 ( -0.146 0.000 0.057) 0.156 1.668 ( -2.804 0.000 -0.719) 2.895 1.752 ( 2.328 -0.000 -5.062) 5.572 2.870 ( 2.536 0.000 5.455) 6.016 3.178 ( -6.538 -0.000 -17.901) 19.058 3.283 ( 3.708 -0.000 -21.871) 22.183 3.691 ( 3.840 -0.000 -3.221) 5.012 4.040 ( -0.942 0.000 7.329) 7.390 4.108 ( 0.311 0.000 7.850) 7.857 4.320 ( -8.400 0.000 4.193) 9.388 4.379 ( -4.181 0.000 8.595) 9.558 4.836 ( -4.211 0.000 10.784) 11.577 5.020 ( -2.754 0.000 0.078) 2.755 5.883 ( -1.357 0.000 3.807) 4.042 6.095 ( -2.678 0.000 -0.082) 2.679 6.392 ( 2.713 -0.000 0.683) 2.798 6.876 ( -0.919 0.000 4.119) 4.221 7.071 ( -1.528 -0.000 -1.494) 2.136 7.163 ( -0.470 -0.000 -1.997) 2.052 7.193 ( 1.120 0.000 0.914) 1.445 7.287 ( 2.583 -0.000 -0.666) 2.668 7.517 ( 0.363 -0.000 -1.613) 1.654 7.690 ( 8.794 -0.000 -12.957) 15.659 16.439 ( -0.381 -0.000 -0.767) 0.856 16.468 ( 1.158 -0.000 -0.129) 1.165 17.152 ( -0.865 0.000 -0.301) 0.916 17.231 ( -1.243 0.000 -0.210) 1.260 17.482 ( 2.311 -0.000 -0.229) 2.322 17.614 ( 2.866 0.000 2.450) 3.770 17.635 ( 3.040 -0.000 1.029) 3.210 18.590 ( -16.047 0.000 9.920) 18.865 ======================= Grid point 37 (16/65) ======================= q-point: ( 0.06 0.44 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 9.958 -0.000 4.689) 11.007 1.128 ( 8.795 0.000 9.226) 12.746 1.287 ( -7.216 0.000 -1.062) 7.294 1.391 ( -1.741 -0.000 -1.585) 2.355 1.517 ( 0.738 -0.000 -0.681) 1.004 1.555 ( 0.119 0.000 0.705) 0.715 1.675 ( 1.216 0.000 3.368) 3.581 1.715 ( -0.691 -0.000 -1.851) 1.976 2.866 ( 6.955 -0.000 2.090) 7.262 3.051 ( 5.539 -0.000 -19.457) 20.230 3.164 ( 3.620 0.000 4.394) 5.693 3.533 ( -10.505 0.000 7.039) 12.645 3.825 ( -4.636 -0.000 -6.263) 7.792 3.953 ( -5.723 0.000 -1.861) 6.018 4.319 ( 5.858 -0.000 -1.008) 5.944 4.564 ( -3.759 0.000 9.590) 10.300 4.922 ( 0.123 -0.000 -4.397) 4.398 4.978 ( -2.172 0.000 7.272) 7.590 5.929 ( -1.262 0.000 6.202) 6.329 5.938 ( -2.081 -0.000 -4.137) 4.631 6.634 ( 6.489 -0.000 2.632) 7.003 6.881 ( -5.032 -0.000 -2.962) 5.839 6.997 ( 1.729 0.000 3.556) 3.954 7.064 ( -1.299 -0.000 -3.610) 3.837 7.282 ( 1.706 0.000 0.883) 1.921 7.333 ( -0.451 0.000 0.278) 0.530 7.538 ( 2.039 -0.000 0.105) 2.042 7.599 ( -0.142 -0.000 -5.272) 5.274 16.434 ( 0.997 -0.000 -0.543) 1.135 16.483 ( -0.738 0.000 0.076) 0.742 17.127 ( 0.550 -0.000 -0.851) 1.013 17.174 ( -1.416 0.000 0.543) 1.517 17.592 ( 3.851 -0.000 -2.719) 4.714 17.726 ( -1.468 0.000 3.476) 3.773 17.867 ( 5.777 0.000 3.204) 6.606 18.182 ( -10.398 0.000 0.595) 10.415 ======================= Grid point 38 (17/65) ======================= q-point: ( 0.06 -0.31 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( -12.870 0.000 1.589) 12.968 0.959 ( -11.144 0.000 -5.549) 12.449 1.335 ( 5.826 0.000 3.351) 6.721 1.395 ( -5.738 0.000 -1.759) 6.001 1.511 ( -1.747 -0.000 -2.720) 3.233 1.521 ( 0.224 -0.000 -0.808) 0.838 1.602 ( -0.515 -0.000 -3.063) 3.106 1.757 ( -0.277 0.000 2.799) 2.812 2.905 ( 2.828 0.000 5.250) 5.964 3.078 ( -7.013 0.000 -2.696) 7.513 3.294 ( 11.381 -0.000 -12.103) 16.613 3.491 ( -2.332 0.000 19.474) 19.613 3.920 ( 6.422 -0.000 2.080) 6.750 3.952 ( 9.664 -0.000 -3.459) 10.265 4.341 ( -2.925 -0.000 -11.039) 11.420 4.456 ( -10.568 0.000 10.989) 15.246 4.816 ( 5.990 -0.000 -6.237) 8.648 4.930 ( -4.735 -0.000 -3.850) 6.103 5.817 ( 0.957 -0.000 -3.692) 3.814 6.046 ( 0.275 0.000 5.070) 5.078 6.583 ( -5.878 0.000 -1.846) 6.161 6.916 ( -1.722 -0.000 -3.418) 3.827 6.940 ( 4.788 -0.000 2.164) 5.255 7.127 ( 1.299 0.000 2.065) 2.440 7.263 ( -1.999 0.000 -0.751) 2.135 7.324 ( -0.059 -0.000 -0.434) 0.438 7.536 ( -0.285 0.000 -0.126) 0.312 7.720 ( 3.656 0.000 5.046) 6.231 16.438 ( -0.658 0.000 -0.056) 0.660 16.459 ( 1.017 -0.000 -1.853) 2.113 17.152 ( -0.548 0.000 1.304) 1.414 17.162 ( 1.710 -0.000 -0.454) 1.769 17.641 ( 1.986 -0.000 -3.779) 4.269 17.658 ( -5.163 0.000 3.170) 6.058 17.797 ( -6.185 -0.000 -3.143) 6.937 18.183 ( 6.639 -0.000 0.574) 6.663 ======================= Grid point 40 (18/65) ======================= q-point: ( 0.06 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 11.017 6.091 1.980) 12.743 0.718 ( 12.327 1.773 6.915) 14.244 1.236 ( 11.289 5.573 9.678) 15.879 1.429 ( -3.218 -0.588 -0.271) 3.283 1.469 ( 0.583 -0.816 -0.406) 1.082 1.533 ( 0.502 0.775 0.212) 0.947 1.601 ( -1.502 -0.824 2.288) 2.859 1.747 ( 0.045 -1.263 -2.196) 2.533 2.759 ( -4.084 -12.557 0.722) 13.225 3.041 ( 1.639 1.501 -7.262) 7.594 3.405 ( -5.060 -0.246 -8.803) 10.157 3.740 ( -2.705 13.679 -0.541) 13.954 3.885 ( -6.469 -10.329 -2.617) 12.466 4.104 ( 4.824 -3.669 -1.034) 6.149 4.278 ( 2.657 4.652 -3.987) 6.678 4.428 ( -0.435 7.059 11.731) 13.698 4.797 ( 3.214 -3.671 10.572) 11.643 4.909 ( -4.839 -2.569 1.954) 5.816 5.868 ( -0.955 1.539 3.239) 3.711 6.066 ( -0.634 0.518 -3.544) 3.637 6.485 ( 4.272 1.369 1.382) 4.694 6.888 ( 1.168 0.424 3.514) 3.727 7.009 ( -3.029 -1.316 -1.940) 3.830 7.145 ( -0.849 -0.386 -2.049) 2.251 7.199 ( 1.548 -1.405 0.944) 2.294 7.333 ( 0.243 0.951 0.473) 1.090 7.531 ( 0.344 0.292 -0.862) 0.973 7.758 ( -1.221 -0.894 -8.235) 8.373 16.434 ( -0.770 -0.257 1.373) 1.595 16.471 ( 0.417 0.136 -0.224) 0.492 17.145 ( 0.347 0.139 -1.624) 1.666 17.224 ( -1.714 1.738 -0.339) 2.464 17.565 ( 2.986 1.256 -0.628) 3.300 17.650 ( 3.676 -1.470 2.285) 4.571 17.683 ( 0.277 -0.435 4.106) 4.139 18.299 ( -7.210 -3.454 2.539) 8.388 ======================= Grid point 41 (19/65) ======================= q-point: ( 0.06 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -8.695 1.810 -0.873) 8.925 1.108 ( 8.695 1.810 0.873) 8.925 1.304 ( -6.231 -0.117 -4.431) 7.646 1.304 ( 6.231 -0.117 4.431) 7.646 1.521 ( 0.225 -1.714 -0.944) 1.970 1.521 ( -0.225 -1.714 0.944) 1.970 1.709 ( -1.543 1.094 -3.943) 4.373 1.709 ( 1.543 1.094 3.943) 4.373 2.889 ( -8.891 -10.999 -0.608) 14.156 2.889 ( 8.891 -10.999 0.608) 14.156 3.345 ( -2.363 2.002 -2.913) 4.252 3.345 ( 2.363 2.002 2.913) 4.252 3.918 ( 0.619 7.653 -4.956) 9.139 3.918 ( -0.619 7.653 4.956) 9.139 4.487 ( 8.020 2.466 -7.659) 11.361 4.487 ( -8.020 2.466 7.659) 11.361 4.910 ( 1.867 -2.677 -6.933) 7.663 4.910 ( -1.867 -2.677 6.933) 7.663 5.939 ( 0.320 2.105 -5.539) 5.934 5.939 ( -0.320 2.105 5.539) 5.934 6.762 ( -5.518 -0.357 -3.246) 6.412 6.762 ( 5.518 -0.357 3.246) 6.412 7.032 ( -1.561 -0.087 -3.581) 3.907 7.032 ( 1.561 -0.087 3.581) 3.907 7.302 ( -1.827 -1.092 -0.643) 2.224 7.302 ( 1.827 -1.092 0.643) 2.224 7.572 ( -1.520 -0.544 -2.207) 2.734 7.572 ( 1.520 -0.544 2.207) 2.734 16.458 ( 0.433 -0.074 -1.509) 1.572 16.458 ( -0.433 -0.074 1.509) 1.572 17.156 ( 1.524 0.834 -0.804) 1.914 17.156 ( -1.524 0.834 0.804) 1.914 17.667 ( 2.820 -0.341 -3.846) 4.781 17.667 ( -2.820 -0.341 3.846) 4.781 17.977 ( -6.963 -2.205 -2.956) 7.879 17.977 ( 6.963 -2.205 2.956) 7.879 ======================= Grid point 44 (20/65) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 0.232 14.089 -0.000) 14.091 0.683 ( 6.046 12.124 -0.000) 13.548 1.097 ( 8.698 16.312 -0.000) 18.486 1.426 ( -1.737 -1.971 0.000) 2.627 1.490 ( 1.717 1.110 0.000) 2.045 1.535 ( 0.094 1.478 -0.000) 1.481 1.560 ( -1.756 -4.998 0.000) 5.297 1.785 ( -3.515 -1.267 -0.000) 3.737 2.732 ( -12.984 -3.114 -0.000) 13.352 3.183 ( 2.644 2.216 0.000) 3.450 3.392 ( 0.208 -13.961 0.000) 13.963 3.776 ( -11.583 0.925 -0.000) 11.620 4.026 ( 18.314 -1.505 0.000) 18.376 4.135 ( 2.666 -8.887 0.000) 9.278 4.172 ( 4.981 0.420 0.000) 4.998 4.486 ( -5.927 14.482 -0.000) 15.648 4.517 ( -1.144 5.908 -0.000) 6.018 4.891 ( -1.650 -5.344 0.000) 5.593 5.829 ( 1.844 -1.067 0.000) 2.130 6.119 ( 0.481 0.060 0.000) 0.485 6.469 ( 1.220 3.880 -0.000) 4.067 6.843 ( 0.527 1.380 -0.000) 1.477 7.031 ( -1.224 -2.835 0.000) 3.087 7.169 ( -0.430 -0.854 0.000) 0.956 7.188 ( -1.409 1.572 -0.000) 2.110 7.328 ( 0.985 0.229 0.000) 1.011 7.540 ( 0.209 -0.078 0.000) 0.223 7.867 ( -2.357 -4.469 0.000) 5.053 16.406 ( -1.386 -0.673 -0.000) 1.541 16.477 ( 1.676 0.201 0.000) 1.688 17.169 ( 0.159 0.139 0.000) 0.211 17.231 ( 2.585 -2.366 0.000) 3.504 17.566 ( -0.986 2.603 -0.000) 2.784 17.609 ( -2.905 3.451 -0.000) 4.511 17.643 ( 1.462 1.379 0.000) 2.010 18.269 ( -1.413 -3.548 0.000) 3.819 ======================= Grid point 45 (21/65) ======================= q-point: ( 0.06 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 9.396 5.627 3.393) 11.466 1.020 ( 9.661 4.230 2.264) 10.787 1.322 ( -4.902 -0.320 -0.366) 4.926 1.386 ( -0.240 -0.858 0.504) 1.024 1.423 ( 0.084 -3.977 0.284) 3.988 1.518 ( -1.407 -1.456 0.123) 2.029 1.610 ( 1.728 1.094 2.854) 3.512 1.801 ( 2.310 2.996 1.059) 3.929 2.405 ( -2.005 -14.359 5.667) 15.566 2.993 ( -8.283 -2.064 -10.759) 13.734 3.301 ( -0.339 -3.112 -0.518) 3.173 3.607 ( -1.244 -3.211 -2.656) 4.349 4.015 ( -2.658 12.248 1.013) 12.574 4.180 ( 2.302 7.674 -4.899) 9.391 4.458 ( 4.976 -0.872 -1.118) 5.175 4.505 ( -0.800 1.972 7.959) 8.239 4.745 ( -1.313 -2.544 7.522) 8.048 4.845 ( 4.142 -1.173 -3.154) 5.337 5.913 ( 0.075 3.127 3.011) 4.342 6.091 ( 0.863 1.831 -4.765) 5.177 6.596 ( 3.710 0.794 2.518) 4.554 6.905 ( -3.577 -1.605 -2.380) 4.586 6.924 ( 1.173 0.411 3.414) 3.634 7.115 ( -1.022 -0.532 -1.993) 2.302 7.205 ( 1.665 -1.295 1.009) 2.338 7.322 ( -1.335 -0.959 -0.039) 1.644 7.535 ( -0.093 -0.151 -0.036) 0.181 7.664 ( -3.338 -2.418 -3.569) 5.453 16.409 ( -0.313 -0.551 2.403) 2.485 16.499 ( 0.507 1.146 -1.889) 2.266 17.168 ( 0.854 0.683 -1.129) 1.572 17.215 ( -2.094 1.129 -0.466) 2.424 17.595 ( -0.777 -0.385 3.763) 3.862 17.668 ( 1.218 -1.458 3.286) 3.795 17.721 ( 5.180 -1.283 -0.460) 5.357 18.116 ( -4.850 -2.822 -2.761) 6.254 ======================= Grid point 46 (22/65) ======================= q-point: ( 0.06 -0.56 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -7.097 5.041 -1.742) 8.878 1.157 ( -7.850 2.652 -6.821) 10.732 1.299 ( 5.503 0.712 1.028) 5.644 1.392 ( 2.436 -0.893 0.641) 2.673 1.442 ( -0.591 -2.802 -1.162) 3.091 1.522 ( 2.251 -1.879 -0.447) 2.966 1.673 ( -2.779 0.915 -2.148) 3.630 1.805 ( 1.764 2.866 1.217) 3.579 2.512 ( -3.039 -9.436 -1.587) 10.040 2.821 ( 8.908 -11.763 2.335) 14.939 3.318 ( -3.045 5.369 0.124) 6.174 3.427 ( 1.583 -3.223 7.806) 8.592 4.004 ( -1.827 10.402 2.979) 10.973 4.206 ( -2.426 3.053 -4.696) 6.103 4.390 ( -2.160 7.465 4.391) 8.926 4.677 ( -0.264 0.792 -4.123) 4.206 4.782 ( 3.454 -4.155 -1.047) 5.504 4.896 ( 2.002 -4.696 -5.277) 7.342 5.955 ( -1.614 2.230 2.708) 3.861 6.032 ( 1.539 2.144 -3.391) 4.297 6.661 ( -4.405 1.417 -2.847) 5.433 6.839 ( 3.853 -1.870 3.136) 5.308 7.004 ( -1.207 0.416 -3.443) 3.672 7.053 ( 1.009 -0.463 3.460) 3.633 7.232 ( -1.595 -1.124 -1.260) 2.323 7.316 ( 1.886 -1.432 0.544) 2.430 7.534 ( -0.980 -0.167 -0.017) 0.994 7.579 ( 0.810 -0.894 3.621) 3.817 16.446 ( -0.478 0.444 2.127) 2.225 16.468 ( 0.335 -0.362 -2.050) 2.108 17.143 ( -1.391 0.953 1.013) 1.967 17.208 ( 1.371 0.533 0.159) 1.479 17.613 ( -2.068 1.088 3.026) 3.823 17.713 ( 2.311 -0.650 -3.478) 4.226 17.810 ( -4.411 -1.730 -5.579) 7.319 18.055 ( 7.359 -5.104 2.097) 9.198 ======================= Grid point 48 (23/65) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 3.942 12.111 -0.000) 12.736 1.018 ( 5.227 8.298 -0.000) 9.807 1.319 ( -2.774 -3.263 0.000) 4.283 1.380 ( -0.255 1.904 -0.000) 1.921 1.427 ( -2.876 -2.416 -0.000) 3.756 1.513 ( -0.912 -1.241 0.000) 1.540 1.575 ( 1.492 2.081 -0.000) 2.560 1.786 ( 2.311 3.418 -0.000) 4.126 2.336 ( -15.757 -3.104 -0.000) 16.060 3.121 ( 2.304 -14.718 0.000) 14.898 3.431 ( 6.943 8.398 -0.000) 10.896 3.473 ( -14.095 -1.332 -0.000) 14.158 4.064 ( 9.805 -10.079 0.000) 14.061 4.283 ( 7.571 -3.871 0.000) 8.503 4.342 ( 3.289 5.874 -0.000) 6.732 4.532 ( -3.588 2.708 -0.000) 4.496 4.596 ( -3.253 5.986 -0.000) 6.813 4.887 ( 2.506 4.649 -0.000) 5.282 5.878 ( 3.327 0.130 0.000) 3.330 6.153 ( 1.745 1.172 0.000) 2.102 6.566 ( 0.416 3.299 -0.000) 3.326 6.881 ( 0.382 1.153 -0.000) 1.215 6.932 ( -1.511 -3.456 0.000) 3.772 7.137 ( -0.569 -1.036 0.000) 1.182 7.193 ( -1.360 1.666 -0.000) 2.151 7.321 ( -0.782 -1.114 0.000) 1.361 7.535 ( -0.114 -0.459 0.000) 0.473 7.708 ( -3.186 -4.705 0.000) 5.682 16.379 ( -0.493 -0.009 -0.000) 0.493 16.522 ( 1.782 0.413 0.000) 1.829 17.182 ( 0.509 0.344 0.000) 0.615 17.223 ( 1.650 -2.634 0.000) 3.108 17.549 ( -1.357 -0.149 -0.000) 1.366 17.612 ( -3.161 2.940 -0.000) 4.317 17.741 ( 0.281 4.325 -0.000) 4.334 18.150 ( -2.003 -4.087 0.000) 4.551 ======================= Grid point 49 (24/65) ======================= q-point: ( 0.06 0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -1.084 1.539 1.163) 2.212 1.215 ( 3.307 1.962 0.845) 3.937 1.277 ( 0.892 -0.806 3.887) 4.068 1.334 ( -1.473 -0.774 -0.915) 1.899 1.413 ( 4.583 0.998 -1.532) 4.934 1.455 ( -0.197 -1.539 -1.347) 2.055 1.691 ( 2.315 2.512 4.550) 5.689 1.829 ( -5.833 1.542 1.591) 6.240 2.136 ( 6.599 -14.060 6.689) 16.910 2.755 ( -6.973 -1.478 -14.190) 15.879 3.226 ( 0.955 -3.216 3.423) 4.793 3.661 ( 1.450 2.914 -10.497) 10.990 4.146 ( -5.124 10.835 9.490) 15.287 4.301 ( -8.492 -0.877 11.607) 14.408 4.453 ( 5.349 6.269 -4.152) 9.228 4.630 ( 8.786 -4.543 1.027) 9.944 4.670 ( -2.427 -2.533 1.681) 3.890 4.920 ( 2.516 -0.003 -9.221) 9.559 5.965 ( -1.007 2.412 2.525) 3.634 6.161 ( 1.073 1.774 -4.858) 5.282 6.652 ( 1.659 -0.731 3.684) 4.106 6.827 ( -1.838 0.005 -2.719) 3.282 6.947 ( 0.626 -0.031 3.544) 3.599 7.090 ( -0.630 -0.061 -1.922) 2.024 7.211 ( 1.666 -1.502 1.128) 2.511 7.263 ( -1.291 -1.013 -0.679) 1.776 7.527 ( -0.126 -0.208 0.348) 0.424 7.565 ( -1.777 -1.173 -1.079) 2.387 16.401 ( -0.045 0.004 2.044) 2.044 16.526 ( 0.039 0.719 -2.550) 2.650 17.189 ( -1.240 0.855 -0.037) 1.506 17.201 ( 0.125 0.415 -0.637) 0.771 17.566 ( -0.757 -0.155 3.606) 3.688 17.669 ( 1.555 -1.434 4.422) 4.902 17.781 ( 4.532 -2.890 -1.524) 5.587 17.991 ( -2.781 -0.919 -4.968) 5.767 ======================= Grid point 52 (25/65) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 0.882 3.761 -0.000) 3.863 1.200 ( 0.607 1.649 -0.000) 1.757 1.218 ( -0.771 -0.612 -0.000) 0.985 1.347 ( -1.241 -0.787 -0.000) 1.469 1.433 ( 3.297 6.278 -0.000) 7.091 1.466 ( -0.764 -0.376 -0.000) 0.852 1.643 ( 1.099 1.153 -0.000) 1.592 1.788 ( -2.123 -8.092 0.000) 8.366 2.077 ( -12.326 9.273 -0.000) 15.424 2.902 ( 5.235 -12.287 0.000) 13.356 3.247 ( -9.269 3.785 -0.000) 10.012 3.757 ( 6.495 8.992 -0.000) 11.093 4.083 ( 13.906 -12.845 0.000) 18.931 4.105 ( -6.739 -7.382 0.000) 9.996 4.505 ( 1.410 3.917 -0.000) 4.163 4.624 ( -7.577 7.624 -0.000) 10.749 4.635 ( 4.320 0.743 0.000) 4.383 5.027 ( 1.443 2.764 -0.000) 3.118 5.938 ( 2.605 -0.892 0.000) 2.754 6.223 ( 1.706 1.024 0.000) 1.990 6.608 ( -1.045 1.551 -0.000) 1.870 6.857 ( 0.043 -1.834 0.000) 1.835 6.902 ( -0.102 0.598 -0.000) 0.607 7.111 ( -0.103 -0.625 0.000) 0.633 7.198 ( -1.583 1.699 -0.000) 2.323 7.270 ( -0.904 -1.164 0.000) 1.474 7.523 ( -0.035 -0.365 0.000) 0.366 7.578 ( -1.400 -2.336 0.000) 2.723 16.378 ( 0.039 0.100 -0.000) 0.107 16.557 ( 1.161 -0.172 0.000) 1.173 17.190 ( 1.116 -1.547 0.000) 1.907 17.210 ( 0.515 -0.279 0.000) 0.585 17.526 ( -0.696 0.113 -0.000) 0.705 17.606 ( -2.838 2.586 -0.000) 3.840 17.806 ( -2.203 3.795 -0.000) 4.388 18.048 ( -0.405 -2.562 0.000) 2.594 ======================= Grid point 56 (26/65) ======================= q-point: ( 0.06 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 0.950 7.230 0.697) 7.326 1.143 ( 1.410 3.598 0.666) 3.922 1.250 ( 0.275 1.830 1.061) 2.133 1.397 ( -1.745 -2.392 3.293) 4.428 1.490 ( -2.356 -0.497 -1.903) 3.070 1.526 ( -0.831 0.263 -1.016) 1.339 1.618 ( 1.047 0.768 -3.646) 3.871 1.786 ( 0.798 0.136 2.996) 3.103 2.823 ( -2.571 -2.885 -4.343) 5.813 2.834 ( -16.886 0.566 -3.674) 17.291 3.360 ( 2.146 -0.743 4.703) 5.222 3.482 ( 4.300 -7.375 6.253) 10.583 3.772 ( 2.881 -3.588 -7.591) 8.876 4.031 ( 10.526 4.722 4.523) 12.392 4.377 ( -0.633 -3.236 -1.302) 3.545 4.664 ( 1.625 8.900 6.382) 11.071 4.716 ( -0.676 -2.163 -8.888) 9.172 4.999 ( -2.286 4.544 1.206) 5.228 5.843 ( 2.301 0.434 -3.037) 3.835 6.068 ( 1.776 0.865 5.500) 5.844 6.696 ( -0.937 5.085 -2.419) 5.709 6.827 ( 0.013 -5.380 2.348) 5.870 6.950 ( -0.085 1.523 -3.419) 3.744 7.095 ( -0.122 -1.561 2.044) 2.575 7.286 ( -1.455 2.188 -0.731) 2.728 7.311 ( -0.719 -1.225 0.178) 1.431 7.534 ( -0.066 -0.453 -1.210) 1.293 7.622 ( -0.983 -4.212 1.991) 4.762 16.419 ( -0.968 -0.416 -1.760) 2.051 16.479 ( 1.388 0.332 0.369) 1.475 17.141 ( 0.928 -1.723 -0.485) 2.016 17.174 ( 0.668 0.932 0.756) 1.373 17.588 ( -0.490 -2.031 -2.895) 3.570 17.733 ( -1.156 2.800 1.675) 3.461 17.931 ( -2.818 9.377 -0.990) 9.841 18.042 ( -1.000 -5.738 2.564) 6.364 ======================= Grid point 60 (27/65) ======================= q-point: ( 0.06 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 1.609 -2.940 6.015) 6.886 1.246 ( -0.346 -0.951 0.896) 1.351 1.316 ( 0.069 0.648 2.584) 2.665 1.348 ( -1.357 2.652 -3.246) 4.406 1.464 ( -0.351 1.040 0.871) 1.401 1.534 ( -0.891 3.564 0.234) 3.681 1.670 ( 1.477 0.173 -2.544) 2.947 1.765 ( -0.691 -0.921 -1.443) 1.846 2.501 ( -4.931 -5.570 0.309) 7.445 2.784 ( -12.276 10.863 -5.159) 17.185 3.302 ( 0.230 -1.401 4.036) 4.278 3.418 ( 8.470 -12.067 3.054) 15.056 3.926 ( 6.522 5.141 -4.985) 9.686 4.170 ( -2.690 -7.367 -5.683) 9.685 4.407 ( 8.876 4.716 5.126) 11.282 4.642 ( -3.441 -2.285 -3.970) 5.729 4.865 ( 0.090 7.306 2.601) 7.756 5.011 ( -3.287 1.925 5.185) 6.434 5.890 ( 1.504 -0.225 -2.097) 2.590 6.142 ( 2.035 1.097 4.875) 5.395 6.690 ( 0.013 -2.675 -0.588) 2.739 6.799 ( -0.679 1.950 -0.030) 2.065 6.970 ( -0.478 0.939 -3.470) 3.627 7.068 ( 0.389 -1.134 2.001) 2.332 7.254 ( -0.957 -1.376 0.715) 1.822 7.300 ( -1.859 2.269 -0.797) 3.040 7.521 ( 0.288 -0.791 -1.635) 1.839 7.536 ( -0.078 -2.371 0.111) 2.375 16.400 ( -0.171 -0.247 -1.670) 1.697 16.505 ( 0.972 -0.327 1.017) 1.445 17.126 ( 0.981 -1.494 -0.510) 1.859 17.208 ( 0.391 0.799 0.072) 0.892 17.551 ( 0.250 -1.140 -2.051) 2.360 17.748 ( -1.749 2.051 -0.259) 2.708 17.920 ( 0.367 -4.112 4.055) 5.787 18.042 ( -6.685 9.709 0.592) 11.803 ======================= Grid point 63 (28/65) ======================= q-point: ( 0.06 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 4.823 -5.445 8.993) 11.567 0.928 ( 0.983 -9.765 10.911) 14.675 1.385 ( 0.583 0.868 1.963) 2.224 1.420 ( 0.302 1.388 0.740) 1.602 1.483 ( -1.669 -0.322 0.446) 1.757 1.545 ( 0.926 -0.820 0.852) 1.502 1.642 ( -0.770 -0.616 1.457) 1.760 1.748 ( 2.557 -1.170 2.422) 3.711 2.644 ( -7.439 -0.850 -9.787) 12.322 3.046 ( 2.179 -3.395 -1.673) 4.367 3.065 ( 3.915 -3.855 -8.067) 9.761 3.648 ( -5.840 3.722 -11.023) 13.018 3.889 ( 1.858 5.610 4.022) 7.149 4.172 ( -3.131 -0.925 3.127) 4.521 4.251 ( 5.503 4.545 1.533) 7.300 4.641 ( 0.651 -0.269 7.466) 7.499 4.913 ( -0.454 2.608 1.660) 3.124 4.995 ( -2.447 0.781 4.648) 5.310 5.938 ( -1.109 1.387 1.816) 2.540 6.035 ( 1.531 2.885 2.252) 3.967 6.524 ( 1.729 -5.078 1.989) 5.721 6.955 ( -1.522 3.413 -2.741) 4.635 6.969 ( 0.388 -1.114 3.483) 3.677 7.082 ( -0.365 0.839 -3.584) 3.699 7.225 ( -1.297 -1.459 1.263) 2.325 7.345 ( 0.752 -0.109 0.481) 0.899 7.505 ( 0.515 -1.401 -1.426) 2.064 7.580 ( 0.452 -1.735 -7.061) 7.285 16.427 ( 0.560 -0.247 -1.316) 1.451 16.478 ( -0.326 -0.632 0.072) 0.715 17.120 ( -0.393 0.144 -0.593) 0.726 17.218 ( 0.964 1.091 -0.271) 1.481 17.537 ( 1.415 -2.378 -1.455) 3.126 17.722 ( -0.060 -2.246 3.696) 4.326 17.762 ( 0.023 -2.403 2.837) 3.718 18.365 ( -5.856 11.636 3.120) 13.395 ======================= Grid point 69 (29/65) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( -13.966 0.000 -0.000) 13.966 0.623 ( -14.192 0.000 -0.000) 14.192 0.986 ( -21.364 0.000 -0.000) 21.364 1.454 ( 1.625 -0.000 0.000) 1.625 1.462 ( -0.953 0.000 -0.000) 0.953 1.533 ( -2.080 0.000 -0.000) 2.080 1.576 ( 5.261 -0.000 0.000) 5.261 1.833 ( 1.954 -0.000 0.000) 1.954 2.897 ( -5.885 0.000 -0.000) 5.885 3.188 ( 9.808 -0.000 0.000) 9.808 3.388 ( 14.704 -0.000 0.000) 14.704 3.764 ( -5.036 0.000 -0.000) 5.036 3.959 ( -7.194 0.000 -0.000) 7.194 4.038 ( 5.586 -0.000 0.000) 5.586 4.128 ( 11.124 -0.000 0.000) 11.124 4.531 ( -6.330 0.000 -0.000) 6.330 4.562 ( -13.456 0.000 -0.000) 13.456 4.909 ( 6.883 -0.000 0.000) 6.883 5.805 ( 1.801 -0.000 0.000) 1.801 6.114 ( 0.221 -0.000 0.000) 0.221 6.457 ( -4.429 0.000 -0.000) 4.429 6.838 ( -1.546 0.000 -0.000) 1.546 7.044 ( 2.930 -0.000 0.000) 2.930 7.173 ( 0.870 -0.000 0.000) 0.870 7.212 ( -1.868 0.000 -0.000) 1.868 7.309 ( -0.563 0.000 -0.000) 0.563 7.537 ( -0.024 0.000 -0.000) 0.024 7.892 ( 4.631 -0.000 0.000) 4.631 16.437 ( 0.367 -0.000 0.000) 0.367 16.443 ( 0.506 -0.000 0.000) 0.506 17.168 ( -0.068 0.000 -0.000) 0.068 17.196 ( 1.960 -0.000 0.000) 1.960 17.582 ( -6.074 0.000 -0.000) 6.074 17.623 ( 1.261 -0.000 0.000) 1.261 17.649 ( -3.507 0.000 -0.000) 3.507 18.283 ( 3.669 -0.000 0.000) 3.669 ======================= Grid point 70 (30/65) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( -0.000 0.000 14.843) 14.843 0.321 ( -0.000 0.000 14.843) 14.843 0.637 ( -0.000 0.000 28.236) 28.236 1.447 ( -0.000 0.000 0.881) 0.881 1.447 ( -0.000 0.000 0.881) 0.881 1.514 ( -0.000 0.000 0.164) 0.164 1.700 ( 0.000 -0.000 -1.629) 1.629 1.700 ( 0.000 -0.000 -1.629) 1.629 2.844 ( -0.000 0.000 5.704) 5.704 3.243 ( 0.000 -0.000 -21.937) 21.937 3.243 ( 0.000 -0.000 -21.937) 21.937 3.573 ( 0.000 -0.000 -0.938) 0.938 4.101 ( -0.000 0.000 11.299) 11.299 4.101 ( -0.000 0.000 11.299) 11.299 4.427 ( -0.000 0.000 6.236) 6.236 4.427 ( -0.000 0.000 6.236) 6.236 4.980 ( 0.000 -0.000 -8.088) 8.088 5.048 ( 0.000 -0.000 -0.909) 0.909 5.898 ( -0.000 0.000 3.779) 3.779 6.157 ( -0.000 0.000 2.710) 2.710 6.364 ( -0.000 0.000 0.489) 0.489 6.937 ( -0.000 0.000 1.164) 1.164 7.086 ( 0.000 -0.000 -1.334) 1.334 7.169 ( 0.000 -0.000 -2.038) 2.038 7.180 ( -0.000 0.000 0.990) 0.990 7.180 ( -0.000 0.000 0.990) 0.990 7.513 ( 0.000 -0.000 -1.852) 1.852 7.513 ( 0.000 -0.000 -1.852) 1.852 16.444 ( 0.000 -0.000 -0.939) 0.939 16.444 ( 0.000 -0.000 -0.939) 0.939 17.170 ( -0.000 0.000 0.244) 0.244 17.245 ( 0.000 -0.000 -0.498) 0.498 17.458 ( -0.000 0.000 0.437) 0.437 17.582 ( -0.000 0.000 2.296) 2.296 17.582 ( -0.000 0.000 2.296) 2.296 18.861 ( 0.000 -0.000 -0.191) 0.191 ======================= Grid point 71 (31/65) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 6.113 0.000 10.621) 12.255 0.925 ( 10.126 0.000 11.244) 15.132 1.379 ( 2.981 0.000 5.451) 6.213 1.412 ( -4.439 0.000 -0.737) 4.500 1.508 ( 0.168 -0.000 -0.506) 0.534 1.526 ( 2.267 0.000 1.817) 2.905 1.654 ( 0.626 0.000 2.131) 2.221 1.717 ( 0.744 0.000 0.447) 0.868 2.774 ( 1.947 -0.000 -9.289) 9.491 2.910 ( 6.586 -0.000 -21.381) 22.373 3.087 ( 3.908 0.000 7.353) 8.327 3.677 ( -1.095 -0.000 -2.212) 2.468 3.982 ( -8.962 -0.000 -5.519) 10.525 4.048 ( -5.203 0.000 2.212) 5.654 4.285 ( -3.174 0.000 3.603) 4.802 4.620 ( -1.859 0.000 12.168) 12.310 4.924 ( 0.207 -0.000 -1.043) 1.063 5.016 ( -1.275 0.000 4.287) 4.472 5.962 ( -1.797 0.000 6.211) 6.465 6.006 ( -4.666 0.000 -1.038) 4.780 6.506 ( 5.667 -0.000 1.844) 5.960 6.966 ( 1.164 0.000 3.472) 3.662 6.971 ( -3.590 -0.000 -2.643) 4.458 7.086 ( -0.864 -0.000 -3.600) 3.702 7.247 ( 1.627 0.000 1.164) 2.001 7.329 ( 0.948 0.000 0.653) 1.152 7.499 ( 1.729 -0.000 -1.533) 2.310 7.575 ( 2.622 -0.000 -7.398) 7.849 16.420 ( 0.336 -0.000 -0.741) 0.813 16.482 ( 0.991 -0.000 -0.898) 1.337 17.128 ( -0.711 0.000 -0.281) 0.765 17.202 ( -1.293 0.000 0.059) 1.295 17.522 ( 2.790 -0.000 -1.073) 2.989 17.727 ( 1.383 0.000 2.489) 2.848 17.759 ( 4.707 0.000 3.139) 5.658 18.431 ( -13.533 0.000 3.673) 14.023 ======================= Grid point 72 (32/65) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -10.557 0.000 1.172) 10.622 1.126 ( -1.294 0.000 0.877) 1.563 1.248 ( -1.317 0.000 1.912) 2.322 1.419 ( 2.405 0.000 3.982) 4.652 1.517 ( 0.936 -0.000 -1.245) 1.557 1.530 ( -1.296 -0.000 -2.504) 2.820 1.608 ( 0.111 -0.000 -3.623) 3.625 1.777 ( -0.596 0.000 3.714) 3.762 2.840 ( 6.544 -0.000 -7.629) 10.051 3.170 ( -2.012 -0.000 -4.249) 4.701 3.181 ( 0.925 0.000 5.260) 5.341 3.446 ( 2.338 0.000 3.401) 4.127 3.758 ( 8.500 -0.000 -3.851) 9.331 3.904 ( -4.254 0.000 5.088) 6.632 4.384 ( -0.181 -0.000 -0.802) 0.822 4.640 ( -7.262 0.000 9.172) 11.698 4.726 ( 1.498 -0.000 -10.835) 10.938 5.025 ( -4.182 0.000 0.417) 4.203 5.818 ( -1.211 -0.000 -3.104) 3.332 6.049 ( -0.512 0.000 5.674) 5.697 6.707 ( -5.953 0.000 -2.145) 6.327 6.826 ( 6.229 -0.000 2.233) 6.618 6.951 ( -1.651 -0.000 -3.409) 3.787 7.096 ( 1.697 0.000 2.060) 2.669 7.303 ( -1.769 0.000 -0.548) 1.852 7.317 ( 0.658 -0.000 -0.011) 0.658 7.534 ( 0.528 -0.000 -1.410) 1.505 7.632 ( 4.569 -0.000 2.153) 5.051 16.437 ( 1.070 -0.000 -1.334) 1.710 16.457 ( -0.937 -0.000 -0.509) 1.066 17.131 ( 1.220 -0.000 -0.465) 1.306 17.166 ( -0.766 0.000 0.820) 1.123 17.593 ( 2.471 -0.000 -2.907) 3.815 17.745 ( -3.050 0.000 2.565) 3.985 17.961 ( -9.980 0.000 -1.169) 10.048 18.053 ( 6.128 -0.000 2.132) 6.488 ======================= Grid point 78 (33/65) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 7.970 7.970 8.307) 14.002 0.827 ( 8.533 8.533 -0.205) 12.069 1.347 ( 4.093 4.093 4.606) 7.397 1.405 ( -2.147 -2.147 1.966) 3.617 1.439 ( -1.927 -1.927 -3.023) 4.070 1.539 ( -0.389 -0.389 0.457) 0.715 1.589 ( 0.123 0.123 2.814) 2.819 1.748 ( 1.725 1.725 1.319) 2.773 2.528 ( -9.174 -9.174 3.136) 13.348 3.069 ( 0.342 0.342 -11.129) 11.140 3.361 ( -4.043 -4.043 -2.183) 6.121 3.675 ( -6.339 -6.339 1.217) 9.047 4.020 ( 4.694 4.694 -5.023) 8.324 4.075 ( 5.510 5.510 -7.088) 10.533 4.348 ( 2.700 2.700 0.994) 3.946 4.534 ( 2.168 2.168 7.940) 8.511 4.740 ( -0.545 -0.545 11.464) 11.490 4.845 ( -3.010 -3.010 -0.149) 4.259 5.899 ( 1.239 1.239 2.838) 3.335 6.078 ( 0.563 0.563 -3.914) 3.995 6.528 ( 2.773 2.773 1.851) 4.337 6.902 ( 0.891 0.891 3.423) 3.648 6.969 ( -2.571 -2.571 -2.150) 4.224 7.133 ( -0.760 -0.760 -2.021) 2.289 7.185 ( 0.165 0.165 0.991) 1.018 7.340 ( -0.343 -0.343 0.306) 0.573 7.535 ( 0.097 0.097 -0.587) 0.603 7.725 ( -2.380 -2.380 -5.974) 6.857 16.420 ( -0.784 -0.784 2.643) 2.866 16.485 ( 0.860 0.860 -1.802) 2.174 17.153 ( 0.589 0.589 -1.618) 1.820 17.243 ( -0.280 -0.280 -1.002) 1.077 17.605 ( 1.324 1.324 1.515) 2.408 17.624 ( 0.657 0.657 4.267) 4.367 17.677 ( -0.053 -0.053 1.773) 1.775 18.214 ( -4.585 -4.585 -0.581) 6.511 ======================= Grid point 79 (34/65) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -6.273 2.778 -0.239) 6.865 1.157 ( 6.273 2.778 0.239) 6.865 1.309 ( -5.532 0.565 -2.330) 6.029 1.309 ( 5.532 0.565 2.330) 6.029 1.471 ( -1.232 -2.890 -1.536) 3.497 1.471 ( 1.232 -2.890 1.536) 3.497 1.743 ( -2.821 2.170 -4.191) 5.499 1.743 ( 2.821 2.170 4.191) 5.499 2.635 ( -5.695 -12.736 -8.717) 16.451 2.635 ( 5.695 -12.736 8.717) 16.451 3.379 ( -1.114 1.411 -8.175) 8.371 3.379 ( 1.114 1.411 8.175) 8.371 4.111 ( 4.956 10.422 -8.098) 14.098 4.111 ( -4.956 10.422 8.098) 14.098 4.544 ( 7.922 2.691 -9.427) 12.604 4.544 ( -7.922 2.691 9.427) 12.604 4.831 ( 2.831 -4.903 -5.636) 7.989 4.831 ( -2.831 -4.903 5.636) 7.989 5.994 ( 1.069 2.927 -5.210) 6.070 5.994 ( -1.069 2.927 5.210) 6.070 6.753 ( -3.975 -0.424 -3.813) 5.524 6.753 ( 3.975 -0.424 3.813) 5.524 7.030 ( -1.199 -0.071 -3.549) 3.747 7.030 ( 1.199 -0.071 3.549) 3.747 7.272 ( -2.188 -1.659 -1.020) 2.929 7.272 ( 2.188 -1.659 1.020) 2.929 7.557 ( -1.173 -0.849 -1.589) 2.150 7.557 ( 1.173 -0.849 1.589) 2.150 16.458 ( 0.428 0.057 -2.575) 2.611 16.458 ( -0.428 0.057 2.575) 2.611 17.175 ( -0.458 0.938 -0.050) 1.045 17.175 ( 0.458 0.938 0.050) 1.045 17.661 ( 1.892 -0.204 -3.969) 4.402 17.661 ( -1.892 -0.204 3.969) 4.402 17.917 ( -5.877 -3.289 -4.610) 8.161 17.917 ( 5.877 -3.289 4.610) 8.161 ======================= Grid point 82 (35/65) ======================= q-point: ( 0.12 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( -0.395 13.116 -0.000) 13.122 0.925 ( 3.506 11.072 -0.000) 11.614 1.370 ( 1.160 8.553 -0.000) 8.632 1.373 ( -2.366 -3.026 0.000) 3.842 1.469 ( -1.049 -3.250 0.000) 3.415 1.505 ( 1.521 0.295 0.000) 1.550 1.565 ( -0.380 1.226 -0.000) 1.284 1.780 ( -1.314 1.243 -0.000) 1.809 2.693 ( -18.416 0.439 -0.000) 18.421 3.083 ( 1.310 -15.635 0.000) 15.690 3.282 ( 8.164 7.199 0.000) 10.885 3.741 ( -11.344 -4.775 -0.000) 12.308 3.898 ( 5.731 -13.354 0.000) 14.532 4.036 ( 12.983 1.893 0.000) 13.121 4.245 ( 5.595 6.605 -0.000) 8.657 4.646 ( -1.440 6.343 -0.000) 6.505 4.658 ( -6.460 -1.731 -0.000) 6.688 4.846 ( 1.756 5.174 -0.000) 5.464 5.809 ( 2.914 -0.676 0.000) 2.991 6.123 ( 1.030 0.447 0.000) 1.123 6.562 ( 0.076 4.982 -0.000) 4.983 6.875 ( 0.193 1.615 -0.000) 1.626 6.957 ( -0.847 -4.375 0.000) 4.456 7.147 ( -0.347 -1.252 0.000) 1.300 7.229 ( -1.856 2.257 -0.000) 2.922 7.326 ( 0.309 -0.369 0.000) 0.481 7.535 ( 0.079 -0.431 0.000) 0.438 7.762 ( -1.913 -5.556 0.000) 5.876 16.398 ( -1.361 -0.129 -0.000) 1.367 16.479 ( 2.217 0.069 0.000) 2.218 17.172 ( 0.480 -0.294 0.000) 0.563 17.181 ( 1.832 -1.801 0.000) 2.569 17.578 ( -1.279 -0.807 -0.000) 1.513 17.684 ( -3.150 3.488 -0.000) 4.700 17.738 ( 0.128 7.281 -0.000) 7.282 18.182 ( -1.049 -4.872 0.000) 4.984 ======================= Grid point 83 (36/65) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 6.250 6.250 5.293) 10.302 1.122 ( 5.358 5.358 -0.363) 7.586 1.307 ( -2.156 -2.156 3.627) 4.738 1.356 ( -0.472 -0.472 -2.009) 2.117 1.363 ( -1.337 -1.337 0.046) 1.891 1.482 ( -1.849 -1.849 -0.452) 2.653 1.644 ( 2.094 2.094 2.973) 4.197 1.868 ( 2.585 2.585 0.173) 3.660 2.155 ( -8.705 -8.705 8.332) 14.865 2.907 ( -6.613 -6.613 -17.652) 19.976 3.232 ( -2.015 -2.015 5.114) 5.855 3.610 ( 2.376 2.376 -5.165) 6.162 4.194 ( 3.056 3.056 5.270) 6.816 4.330 ( 6.126 6.126 -5.383) 10.199 4.464 ( -3.939 -3.939 10.305) 11.714 4.467 ( 2.568 2.568 -0.035) 3.632 4.708 ( -1.272 -1.272 5.486) 5.773 4.862 ( 2.492 2.492 -7.957) 8.702 5.962 ( 1.385 1.385 2.742) 3.370 6.130 ( 1.821 1.821 -4.840) 5.482 6.619 ( 1.427 1.427 3.209) 3.791 6.867 ( -1.968 -1.968 -2.583) 3.797 6.934 ( 0.590 0.590 3.479) 3.578 7.103 ( -0.619 -0.619 -1.940) 2.129 7.192 ( 0.125 0.125 1.117) 1.131 7.294 ( -1.571 -1.571 -0.385) 2.255 7.531 ( -0.234 -0.234 0.019) 0.332 7.611 ( -2.560 -2.560 -2.232) 4.253 16.402 ( -0.117 -0.117 2.281) 2.287 16.519 ( 0.684 0.684 -2.543) 2.721 17.183 ( 0.736 0.736 -0.765) 1.292 17.220 ( -0.670 -0.670 -0.818) 1.251 17.587 ( -0.958 -0.958 4.589) 4.785 17.645 ( 0.330 0.330 5.824) 5.843 17.722 ( 1.262 1.262 -2.911) 3.415 18.053 ( -3.133 -3.133 -4.145) 6.067 ======================= Grid point 84 (37/65) ======================= q-point: ( 0.12 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( -5.157 5.157 0.278) 7.298 1.231 ( -3.652 3.652 -4.649) 6.949 1.303 ( 0.951 -0.951 2.373) 2.728 1.356 ( 1.347 -1.347 0.345) 1.936 1.400 ( 1.330 -1.330 -3.323) 3.819 1.472 ( 2.883 -2.883 -0.130) 4.080 1.715 ( -3.348 3.348 -2.392) 5.305 1.844 ( -0.221 0.221 2.855) 2.872 2.367 ( 3.502 -3.502 -7.032) 8.601 2.579 ( 11.047 -11.047 7.677) 17.408 3.392 ( -1.556 1.556 -9.188) 9.448 3.397 ( -0.191 0.191 10.808) 10.811 4.188 ( -7.381 7.381 6.582) 12.340 4.312 ( -6.467 6.467 -0.945) 9.194 4.515 ( -2.644 2.644 -3.206) 4.926 4.645 ( 0.300 -0.300 7.735) 7.747 4.718 ( 4.104 -4.104 -10.760) 12.226 4.791 ( 4.505 -4.505 -1.980) 6.671 6.006 ( -2.444 2.444 3.619) 5.004 6.059 ( -0.391 0.391 -3.754) 3.795 6.698 ( -2.154 2.154 -3.081) 4.333 6.796 ( 2.313 -2.313 3.244) 4.607 7.015 ( -0.638 0.638 -3.363) 3.482 7.042 ( 0.589 -0.589 3.360) 3.462 7.222 ( -0.211 0.211 -1.392) 1.423 7.279 ( 2.015 -2.015 1.016) 3.025 7.533 ( -0.099 0.099 -0.234) 0.272 7.559 ( 1.004 -1.004 2.172) 2.595 16.455 ( -0.339 0.339 2.977) 3.015 16.464 ( 0.123 -0.123 -2.992) 2.997 17.166 ( -1.230 1.230 0.678) 1.867 17.208 ( 0.508 -0.508 0.227) 0.753 17.637 ( -1.148 1.148 4.139) 4.446 17.691 ( 1.434 -1.434 -3.583) 4.117 17.800 ( -1.110 1.110 -7.523) 7.685 17.947 ( 5.100 -5.100 4.628) 8.569 ======================= Grid point 86 (38/65) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 1.563 8.398 -0.000) 8.542 1.168 ( 1.938 5.887 -0.000) 6.198 1.258 ( -2.607 -2.222 -0.000) 3.425 1.388 ( -2.220 -0.721 -0.000) 2.334 1.411 ( -0.869 1.789 -0.000) 1.989 1.487 ( -1.166 -1.053 -0.000) 1.571 1.612 ( 1.779 1.431 0.000) 2.283 1.813 ( -0.674 -1.552 0.000) 1.692 2.399 ( -17.936 9.303 -0.000) 20.205 2.813 ( 3.350 -14.527 0.000) 14.909 3.444 ( -9.196 -1.625 -0.000) 9.338 3.624 ( 6.542 10.147 -0.000) 12.073 3.800 ( 12.671 -15.067 0.000) 19.686 4.195 ( 0.003 -4.697 0.000) 4.697 4.462 ( 2.371 5.393 -0.000) 5.891 4.535 ( 3.430 -1.135 0.000) 3.613 4.740 ( -3.419 7.575 -0.000) 8.311 5.000 ( 0.831 5.097 -0.000) 5.164 5.872 ( 3.429 -0.507 0.000) 3.467 6.179 ( 2.285 1.305 0.000) 2.632 6.636 ( -1.600 3.220 -0.000) 3.595 6.856 ( 0.092 -3.657 0.000) 3.658 6.905 ( -0.151 1.130 -0.000) 1.140 7.114 ( -0.175 -1.173 0.000) 1.186 7.238 ( -2.057 2.459 -0.000) 3.206 7.293 ( -1.172 -1.526 0.000) 1.924 7.523 ( 0.069 -0.737 0.000) 0.740 7.614 ( -1.811 -4.254 0.000) 4.624 16.381 ( -0.394 0.082 -0.000) 0.402 16.524 ( 1.922 -0.146 0.000) 1.927 17.161 ( 1.461 -2.371 0.000) 2.785 17.198 ( 0.697 0.426 0.000) 0.816 17.542 ( -0.754 -0.513 -0.000) 0.912 17.678 ( -3.780 3.182 -0.000) 4.941 17.865 ( -3.192 7.704 -0.000) 8.339 18.060 ( -0.649 -4.542 0.000) 4.588 ======================= Grid point 87 (39/65) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -0.000 -0.000 1.696) 1.696 1.240 ( -0.000 -0.000 1.161) 1.161 1.254 ( -0.000 -0.000 4.780) 4.780 1.328 ( -0.000 -0.000 -0.394) 0.394 1.437 ( -0.000 -0.000 -4.242) 4.242 1.437 ( -0.000 -0.000 -2.011) 2.011 1.731 ( -0.000 -0.000 5.200) 5.200 1.893 ( -0.000 -0.000 13.607) 13.607 1.920 ( -0.000 -0.000 -2.377) 2.377 2.738 ( -0.000 -0.000 -19.392) 19.392 3.192 ( -0.000 -0.000 7.326) 7.326 3.693 ( -0.000 -0.000 -12.186) 12.186 4.229 ( -0.000 -0.000 17.011) 17.011 4.388 ( -0.000 -0.000 5.824) 5.824 4.496 ( -0.000 -0.000 2.754) 2.754 4.528 ( 0.000 0.000 -0.761) 0.761 4.650 ( -0.000 -0.000 -2.704) 2.704 4.924 ( -0.000 -0.000 -10.559) 10.559 5.992 ( -0.000 -0.000 2.334) 2.334 6.181 ( -0.000 -0.000 -4.797) 4.797 6.645 ( -0.000 -0.000 3.951) 3.951 6.827 ( -0.000 -0.000 -2.764) 2.764 6.947 ( -0.000 -0.000 3.591) 3.591 7.089 ( -0.000 -0.000 -1.884) 1.884 7.195 ( -0.000 -0.000 1.217) 1.217 7.252 ( -0.000 -0.000 -0.787) 0.787 7.524 ( -0.000 -0.000 0.183) 0.183 7.552 ( -0.000 -0.000 -0.866) 0.866 16.402 ( -0.000 -0.000 2.027) 2.027 16.534 ( -0.000 -0.000 -2.885) 2.885 17.198 ( -0.000 -0.000 -0.234) 0.234 17.206 ( -0.000 -0.000 -0.724) 0.724 17.566 ( -0.000 -0.000 3.945) 3.945 17.652 ( -0.000 -0.000 6.516) 6.516 17.750 ( -0.000 -0.000 -2.864) 2.864 17.981 ( -0.000 -0.000 -5.495) 5.495 ======================= Grid point 92 (40/65) ======================= q-point: ( 0.12 -0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( -0.821 0.821 -0.000) 1.161 1.221 ( -1.486 1.486 -0.000) 2.102 1.237 ( -0.678 0.678 -0.000) 0.958 1.337 ( 0.059 -0.059 0.000) 0.084 1.470 ( -0.498 0.498 -0.000) 0.704 1.562 ( -2.553 2.553 -0.000) 3.611 1.653 ( 0.293 -0.293 0.000) 0.414 1.668 ( 0.795 -0.795 0.000) 1.124 2.330 ( -14.789 14.789 -0.000) 20.916 2.682 ( 8.850 -8.850 0.000) 12.515 3.331 ( -4.175 4.175 -0.000) 5.905 3.779 ( 15.904 -15.904 0.000) 22.491 3.932 ( -3.516 3.516 -0.000) 4.972 3.973 ( 1.271 -1.271 0.000) 1.797 4.542 ( -0.898 0.898 -0.000) 1.270 4.608 ( 3.381 -3.381 0.000) 4.782 4.792 ( -7.011 7.011 -0.000) 9.915 5.063 ( -0.885 0.885 -0.000) 1.252 5.905 ( 2.018 -2.018 0.000) 2.853 6.228 ( 0.526 -0.526 0.000) 0.744 6.642 ( -1.644 1.644 -0.000) 2.324 6.825 ( 1.258 -1.258 0.000) 1.780 6.914 ( -0.602 0.602 -0.000) 0.851 7.099 ( 0.522 -0.522 0.000) 0.738 7.243 ( -2.410 2.410 -0.000) 3.408 7.255 ( 0.224 -0.224 0.000) 0.316 7.515 ( 0.447 -0.447 0.000) 0.632 7.545 ( 0.897 -0.897 0.000) 1.269 16.379 ( 0.000 -0.000 0.000) 0.000 16.544 ( 1.068 -1.068 0.000) 1.510 17.149 ( 1.848 -1.848 0.000) 2.614 17.212 ( -0.076 0.076 -0.000) 0.108 17.529 ( -0.093 0.093 -0.000) 0.131 17.670 ( -3.416 3.416 -0.000) 4.831 17.913 ( -6.345 6.345 -0.000) 8.973 18.000 ( 2.035 -2.035 0.000) 2.878 ======================= Grid point 96 (41/65) ======================= q-point: ( 0.12 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 0.942 -3.717 9.150) 9.921 1.269 ( -1.311 1.867 1.208) 2.582 1.312 ( -0.020 -1.426 4.943) 5.145 1.359 ( 0.151 4.221 -1.837) 4.606 1.481 ( -1.334 -0.226 -0.477) 1.434 1.553 ( -0.656 1.507 -0.763) 1.812 1.638 ( 1.474 1.680 -5.004) 5.480 1.769 ( 0.262 -1.183 3.370) 3.581 2.592 ( -4.342 -10.671 -8.666) 14.416 3.032 ( -4.169 4.045 0.413) 5.823 3.179 ( 0.270 -6.803 1.829) 7.050 3.424 ( -4.144 -2.719 -0.102) 4.957 3.787 ( 7.190 4.767 -5.219) 10.082 4.134 ( 7.673 4.242 1.047) 8.830 4.311 ( -1.510 -2.103 4.547) 5.233 4.705 ( -2.754 0.896 -4.050) 4.979 4.830 ( 2.802 6.967 3.001) 8.087 5.069 ( -1.994 2.017 2.838) 4.013 5.873 ( 0.161 2.640 -1.765) 3.180 6.094 ( 2.239 1.600 5.304) 5.975 6.688 ( 0.054 -5.990 1.354) 6.142 6.815 ( -0.702 4.449 -1.630) 4.790 6.978 ( -0.308 1.190 -3.426) 3.640 7.062 ( 0.194 -1.590 2.035) 2.589 7.280 ( -1.339 -1.595 0.573) 2.160 7.327 ( -0.739 1.651 -0.494) 1.875 7.514 ( 0.342 -1.608 -2.338) 2.858 7.539 ( -0.143 -3.650 0.078) 3.653 16.408 ( -0.580 -0.540 -1.296) 1.519 16.483 ( 1.086 -0.165 -0.207) 1.118 17.115 ( 0.117 -0.721 -0.348) 0.809 17.194 ( 0.809 0.988 0.170) 1.288 17.546 ( 0.183 -1.881 -1.673) 2.524 17.774 ( -0.794 1.128 1.152) 1.797 17.923 ( -0.458 -5.453 2.776) 6.136 18.159 ( -4.246 12.282 0.994) 13.033 ======================= Grid point 100 (42/65) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 1.421 -1.421 10.235) 10.431 1.180 ( 3.021 -3.021 6.580) 7.845 1.351 ( -1.468 1.468 -1.617) 2.631 1.392 ( -1.906 1.906 -2.475) 3.660 1.483 ( -0.636 0.636 0.921) 1.288 1.574 ( 0.048 -0.048 1.357) 1.358 1.665 ( 0.093 -0.093 1.125) 1.133 1.775 ( -0.965 0.965 -4.823) 5.013 2.400 ( 2.641 -2.641 -4.607) 5.931 3.054 ( -12.870 12.870 -0.600) 18.211 3.103 ( 14.703 -14.703 -2.150) 20.904 3.322 ( -1.377 1.377 0.064) 1.949 3.978 ( 4.064 -4.064 -5.009) 7.624 4.117 ( -5.362 5.362 1.798) 7.793 4.417 ( 4.312 -4.312 1.253) 6.225 4.650 ( -3.425 3.425 0.318) 4.855 4.970 ( -1.828 1.828 0.844) 2.719 5.038 ( -1.680 1.680 5.468) 5.962 5.903 ( -1.559 1.559 -0.829) 2.355 6.153 ( 0.162 -0.162 4.601) 4.607 6.618 ( 3.425 -3.425 1.017) 4.949 6.856 ( -2.766 2.766 -1.598) 4.225 6.987 ( -0.692 0.692 -3.379) 3.518 7.047 ( 0.873 -0.873 1.927) 2.288 7.237 ( 0.163 -0.163 0.846) 0.877 7.338 ( -1.329 1.329 -0.582) 1.967 7.497 ( 1.445 -1.451 -2.421) 3.171 7.497 ( 1.447 -1.441 -0.771) 2.183 16.396 ( 0.065 -0.065 -1.431) 1.434 16.491 ( 0.980 -0.980 0.184) 1.399 17.108 ( 0.249 -0.249 -0.302) 0.464 17.218 ( -0.152 0.152 -0.225) 0.311 17.529 ( 0.944 -0.944 -1.319) 1.877 17.780 ( -0.872 0.872 0.146) 1.241 17.848 ( 2.617 -2.617 3.817) 5.316 18.249 ( -9.833 9.833 1.561) 13.993 ======================= Grid point 103 (43/65) ======================= q-point: ( 0.12 0.38 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 2.638 -2.638 13.368) 13.879 0.761 ( 4.845 -4.845 13.266) 14.931 1.332 ( 3.942 -3.942 12.488) 13.676 1.450 ( -1.000 1.000 -0.584) 1.530 1.490 ( -0.279 0.279 1.014) 1.088 1.523 ( 1.101 -1.101 0.335) 1.593 1.643 ( -0.589 0.589 -0.011) 0.833 1.710 ( 1.954 -1.954 1.456) 3.123 2.674 ( -3.435 3.435 -16.121) 16.837 2.927 ( 6.784 -6.784 -21.540) 23.580 3.028 ( 0.843 -0.843 7.638) 7.731 3.643 ( 2.842 -2.842 -6.645) 7.766 4.013 ( -6.959 6.959 0.276) 9.846 4.237 ( -0.325 0.325 4.884) 4.906 4.324 ( -6.725 6.725 3.921) 10.287 4.644 ( -0.581 0.581 9.127) 9.164 4.922 ( 1.952 -1.952 1.586) 3.184 5.016 ( -1.201 1.201 1.758) 2.444 5.974 ( -1.814 1.814 4.863) 5.499 6.095 ( -2.732 2.732 2.318) 4.506 6.441 ( 2.816 -2.816 1.302) 4.190 6.955 ( 0.235 -0.235 3.295) 3.311 7.009 ( -1.789 1.789 -2.424) 3.503 7.096 ( -0.435 0.435 -3.614) 3.666 7.208 ( 0.042 -0.042 1.349) 1.351 7.323 ( 2.140 -2.140 0.387) 3.051 7.481 ( 0.895 -0.895 -2.260) 2.590 7.530 ( 2.590 -2.590 -7.067) 7.960 16.424 ( 0.247 -0.247 -1.517) 1.557 16.457 ( 1.066 -1.066 -0.751) 1.685 17.135 ( -1.251 1.251 0.086) 1.772 17.229 ( 0.029 -0.029 -0.500) 0.502 17.498 ( 1.484 -1.484 -0.485) 2.154 17.674 ( 1.297 -1.297 3.864) 4.277 17.721 ( 2.183 -2.183 2.087) 3.726 18.598 ( -9.791 9.791 3.783) 14.354 ======================= Grid point 105 (44/65) ======================= q-point: ( 0.19 -0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -12.185 0.000 -0.000) 12.185 0.898 ( -12.368 0.000 -0.000) 12.368 1.352 ( -12.730 0.000 -0.000) 12.730 1.404 ( 2.918 -0.000 0.000) 2.918 1.478 ( 3.903 -0.000 0.000) 3.903 1.481 ( -0.778 0.000 -0.000) 0.778 1.571 ( -1.251 0.000 -0.000) 1.251 1.801 ( 0.431 -0.000 0.000) 0.431 3.048 ( -8.601 0.000 -0.000) 8.601 3.056 ( 2.109 -0.000 0.000) 2.109 3.069 ( 15.910 -0.000 0.000) 15.910 3.833 ( 15.727 -0.000 0.000) 15.727 3.874 ( -5.545 0.000 -0.000) 5.545 3.891 ( 8.329 -0.000 0.000) 8.329 4.161 ( -10.667 0.000 -0.000) 10.667 4.659 ( -5.960 0.000 -0.000) 5.960 4.745 ( 8.751 -0.000 0.000) 8.751 4.815 ( -10.869 0.000 -0.000) 10.869 5.776 ( 0.770 -0.000 0.000) 0.770 6.113 ( -0.159 0.000 -0.000) 0.159 6.561 ( -5.592 0.000 -0.000) 5.592 6.873 ( -1.785 0.000 -0.000) 1.785 6.966 ( 4.660 -0.000 0.000) 4.660 7.151 ( 1.320 -0.000 0.000) 1.320 7.254 ( -2.103 0.000 -0.000) 2.103 7.318 ( -0.221 0.000 -0.000) 0.221 7.534 ( 0.368 -0.000 0.000) 0.368 7.782 ( 5.863 -0.000 0.000) 5.863 16.432 ( 0.613 -0.000 0.000) 0.613 16.437 ( -0.383 0.000 -0.000) 0.383 17.157 ( 1.756 -0.000 0.000) 1.756 17.170 ( -0.199 0.000 -0.000) 0.199 17.593 ( 1.596 -0.000 0.000) 1.596 17.720 ( -3.185 0.000 -0.000) 3.185 17.736 ( -8.877 0.000 -0.000) 8.877 18.192 ( 5.056 -0.000 0.000) 5.056 ======================= Grid point 107 (45/65) ======================= q-point: ( 0.19 0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 0.355 0.000 15.144) 15.148 0.735 ( 7.564 0.000 13.649) 15.605 1.282 ( 5.437 0.000 17.323) 18.156 1.465 ( -0.831 0.000 -0.025) 0.831 1.485 ( 1.475 0.000 1.193) 1.897 1.512 ( -0.470 0.000 0.065) 0.474 1.653 ( -0.431 0.000 -0.161) 0.460 1.686 ( 1.950 -0.000 -0.697) 2.071 2.762 ( -0.017 -0.000 -18.920) 18.920 2.801 ( 3.768 -0.000 -21.743) 22.067 3.021 ( 2.289 0.000 7.584) 7.922 3.606 ( 5.009 -0.000 -3.754) 6.260 4.144 ( -5.997 0.000 -1.595) 6.205 4.169 ( -4.283 0.000 3.246) 5.375 4.441 ( -11.647 0.000 4.603) 12.523 4.649 ( -1.060 0.000 12.827) 12.871 4.884 ( 4.408 -0.000 -1.511) 4.659 5.028 ( -0.035 0.000 0.772) 0.773 5.996 ( -1.286 0.000 6.109) 6.243 6.129 ( -6.758 0.000 2.356) 7.157 6.412 ( 3.289 -0.000 1.023) 3.444 6.955 ( -0.306 0.000 3.006) 3.021 7.027 ( -1.879 -0.000 -2.278) 2.953 7.100 ( -0.477 -0.000 -3.601) 3.632 7.218 ( 1.044 0.000 1.305) 1.671 7.281 ( 4.060 -0.000 0.152) 4.063 7.470 ( 0.991 -0.000 -2.496) 2.685 7.501 ( 3.706 -0.000 -5.693) 6.793 16.418 ( -0.025 -0.000 -1.067) 1.068 16.446 ( 2.125 -0.000 -1.485) 2.593 17.155 ( -1.642 0.000 0.321) 1.673 17.224 ( -0.777 0.000 -0.380) 0.865 17.480 ( 1.207 -0.000 0.112) 1.212 17.678 ( 2.977 0.000 3.085) 4.288 17.679 ( 2.692 0.000 2.545) 3.704 18.711 ( -12.289 0.000 2.706) 12.583 ======================= Grid point 108 (46/65) ======================= q-point: ( 0.19 0.56 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 4.256 0.000 10.475) 11.307 1.280 ( -6.632 0.000 0.138) 6.634 1.320 ( 6.003 0.000 7.047) 9.257 1.354 ( -5.091 0.000 -1.357) 5.269 1.501 ( 0.486 -0.000 -0.633) 0.798 1.556 ( 0.358 -0.000 -0.285) 0.458 1.622 ( -3.072 -0.000 -6.955) 7.604 1.763 ( 1.625 0.000 5.047) 5.302 2.652 ( 9.865 -0.000 -15.767) 18.599 2.975 ( 14.996 -0.000 6.571) 16.372 3.285 ( -3.826 0.000 6.374) 7.435 3.510 ( -4.792 -0.000 -6.302) 7.917 3.660 ( -1.773 -0.000 -8.345) 8.531 4.028 ( -7.099 0.000 6.927) 9.919 4.341 ( 3.123 0.000 2.247) 3.847 4.761 ( -4.651 0.000 7.884) 9.154 4.768 ( -4.536 -0.000 -8.537) 9.667 5.090 ( -1.856 0.000 2.488) 3.104 5.875 ( -4.420 0.000 -1.746) 4.753 6.067 ( -1.223 0.000 5.663) 5.794 6.688 ( 7.069 -0.000 1.972) 7.339 6.823 ( -5.233 0.000 -2.104) 5.640 6.982 ( -1.293 -0.000 -3.418) 3.654 7.060 ( 1.776 0.000 2.052) 2.714 7.297 ( 1.234 -0.000 0.460) 1.317 7.333 ( -1.064 0.000 -0.242) 1.091 7.510 ( 1.976 -0.000 -2.694) 3.341 7.541 ( 4.140 -0.000 0.091) 4.141 16.417 ( 0.816 -0.000 -0.839) 1.170 16.468 ( -0.004 -0.000 -1.037) 1.037 17.116 ( 0.183 -0.000 -0.260) 0.318 17.183 ( -0.879 0.000 0.290) 0.926 17.544 ( 2.178 -0.000 -1.543) 2.669 17.782 ( -0.554 0.000 1.609) 1.701 17.930 ( 5.782 -0.000 2.277) 6.215 18.204 ( -13.303 0.000 1.155) 13.353 ======================= Grid point 119 (47/65) ======================= q-point: ( 0.19 -0.69 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -1.581 2.301 0.133) 2.795 1.213 ( 1.581 2.301 -0.133) 2.795 1.326 ( -2.431 1.102 -0.071) 2.671 1.326 ( 2.431 1.102 0.071) 2.671 1.411 ( -2.232 -2.810 -2.030) 4.123 1.411 ( 2.232 -2.810 2.030) 4.123 1.799 ( -3.667 3.136 -3.980) 6.254 1.799 ( 3.667 3.136 3.980) 6.254 2.395 ( -4.007 -9.743 -15.902) 19.075 2.395 ( 4.007 -9.743 15.902) 19.075 3.403 ( 0.149 0.880 -11.292) 11.327 3.403 ( -0.149 0.880 11.292) 11.327 4.327 ( 5.462 10.200 -6.671) 13.356 4.327 ( -5.462 10.200 6.671) 13.356 4.587 ( 5.286 1.335 -9.729) 11.153 4.587 ( -5.286 1.335 9.730) 11.153 4.711 ( 4.116 -6.627 -4.474) 8.993 4.711 ( -4.116 -6.627 4.474) 8.993 6.048 ( 1.063 2.035 -4.858) 5.373 6.048 ( -1.063 2.035 4.858) 5.373 6.746 ( -1.968 -0.228 -4.354) 4.784 6.746 ( 1.968 -0.228 4.354) 4.784 7.029 ( -0.646 -0.002 -3.517) 3.576 7.029 ( 0.646 -0.002 3.517) 3.576 7.240 ( -1.533 -1.272 -1.334) 2.398 7.240 ( 1.533 -1.272 1.334) 2.398 7.541 ( -0.660 -0.662 -0.954) 1.335 7.541 ( 0.660 -0.662 0.954) 1.335 16.460 ( 0.207 0.142 -3.131) 3.141 16.460 ( -0.207 0.142 3.131) 3.141 17.191 ( -0.835 0.497 -0.002) 0.972 17.191 ( 0.835 0.497 0.002) 0.972 17.661 ( 1.271 0.232 -4.256) 4.448 17.661 ( -1.271 0.232 4.256) 4.448 17.853 ( -3.803 -2.619 -6.847) 8.259 17.853 ( 3.803 -2.619 6.847) 8.259 ======================= Grid point 122 (48/65) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 0.264 9.246 -0.000) 9.250 1.130 ( 1.502 8.685 -0.000) 8.814 1.316 ( -2.674 -2.052 -0.000) 3.371 1.417 ( -0.922 0.128 -0.000) 0.931 1.450 ( -1.800 -1.191 -0.000) 2.159 1.503 ( 0.105 -0.495 0.000) 0.506 1.582 ( 0.724 0.355 0.000) 0.806 1.824 ( -0.494 1.700 -0.000) 1.770 2.761 ( 1.716 -15.233 0.000) 15.329 2.791 ( -19.544 9.379 -0.000) 21.678 3.466 ( 9.670 10.171 -0.000) 14.034 3.542 ( 4.314 -15.623 0.000) 16.208 3.651 ( -2.898 -8.711 0.000) 9.181 4.086 ( 7.785 2.734 0.000) 8.251 4.418 ( 1.721 9.282 -0.000) 9.440 4.535 ( -1.930 -7.140 0.000) 7.396 4.773 ( -0.282 5.945 -0.000) 5.951 4.996 ( -0.317 6.682 -0.000) 6.689 5.810 ( 2.372 0.904 0.000) 2.539 6.137 ( 1.573 0.905 0.000) 1.815 6.667 ( -1.238 4.976 -0.000) 5.128 6.854 ( 0.110 -5.402 0.000) 5.403 6.907 ( -0.112 1.514 -0.000) 1.518 7.118 ( -0.142 -1.556 0.000) 1.562 7.277 ( -1.589 2.259 -0.000) 2.762 7.312 ( -0.569 -0.970 0.000) 1.124 7.521 ( 0.145 -1.057 0.000) 1.066 7.646 ( -1.159 -5.539 0.000) 5.659 16.397 ( -1.149 -0.102 -0.000) 1.154 16.481 ( 2.128 0.083 0.000) 2.129 17.136 ( 0.905 -1.701 0.000) 1.927 17.183 ( 0.612 0.515 0.000) 0.799 17.554 ( -0.426 -1.311 0.000) 1.379 17.747 ( -2.578 2.501 -0.000) 3.592 17.924 ( -2.274 10.698 -0.000) 10.937 18.073 ( -0.537 -5.594 0.000) 5.620 ======================= Grid point 127 (49/65) ======================= q-point: ( 0.19 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( -0.138 1.757 -0.000) 1.763 1.242 ( -2.354 0.911 -0.000) 2.524 1.252 ( -1.417 2.274 -0.000) 2.679 1.351 ( -1.365 -2.263 0.000) 2.643 1.479 ( -0.448 0.372 -0.000) 0.582 1.525 ( 2.497 7.680 -0.000) 8.076 1.628 ( 2.059 0.017 0.000) 2.059 1.749 ( -4.741 -3.732 -0.000) 6.034 2.540 ( 4.958 -11.581 0.000) 12.597 2.670 ( -17.874 15.713 -0.000) 23.799 3.398 ( 1.854 -4.595 0.000) 4.955 3.469 ( 9.476 -14.742 0.000) 17.525 3.828 ( 6.247 8.520 -0.000) 10.565 4.104 ( -5.636 -3.196 -0.000) 6.479 4.502 ( 6.309 -2.296 0.000) 6.714 4.562 ( -1.356 4.467 -0.000) 4.668 4.888 ( -2.162 6.238 -0.000) 6.602 5.076 ( -0.712 2.257 -0.000) 2.366 5.868 ( 1.299 0.357 0.000) 1.347 6.203 ( 1.853 0.861 0.000) 2.043 6.673 ( -1.408 -0.569 -0.000) 1.519 6.807 ( 0.496 -0.135 0.000) 0.514 6.926 ( -0.539 0.952 -0.000) 1.094 7.090 ( 0.360 -1.130 0.000) 1.186 7.262 ( -0.889 -1.193 0.000) 1.488 7.290 ( -1.962 2.265 -0.000) 2.996 7.504 ( 0.666 -1.181 0.000) 1.356 7.538 ( -0.012 -3.052 0.000) 3.052 16.381 ( -0.277 -0.072 -0.000) 0.286 16.515 ( 1.665 -0.792 0.000) 1.844 17.120 ( 0.903 -1.426 0.000) 1.687 17.209 ( 0.422 0.534 -0.000) 0.681 17.529 ( 0.042 -0.679 0.000) 0.681 17.737 ( -2.921 2.520 -0.000) 3.858 17.968 ( 1.051 -4.239 0.000) 4.368 18.053 ( -6.774 10.225 -0.000) 12.266 ======================= Grid point 134 (50/65) ======================= q-point: ( 0.19 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 1.859 -1.102 13.036) 13.214 1.156 ( -0.360 -6.721 9.187) 11.388 1.378 ( -1.312 2.591 -1.554) 3.294 1.427 ( -1.292 2.664 -1.115) 3.164 1.488 ( -0.161 0.960 0.594) 1.141 1.552 ( 1.787 -1.356 -0.179) 2.250 1.674 ( -1.181 0.530 0.740) 1.491 1.770 ( 1.659 1.678 -0.985) 2.557 2.407 ( -2.974 -6.859 -11.226) 13.488 2.816 ( 12.229 -14.237 -4.552) 19.312 3.227 ( -3.226 -0.262 7.619) 8.278 3.437 ( -9.206 5.265 -7.207) 12.822 3.885 ( 3.568 4.168 -3.355) 6.431 4.230 ( -1.486 6.093 1.844) 6.537 4.296 ( 3.649 -0.313 1.846) 4.101 4.742 ( -4.972 2.562 1.737) 5.856 4.943 ( 3.387 3.642 1.914) 5.329 5.080 ( -1.570 -0.724 2.914) 3.388 5.954 ( -3.142 5.027 0.361) 5.940 6.131 ( 1.908 1.871 4.675) 5.385 6.563 ( 1.793 -5.700 1.336) 6.122 6.902 ( -1.578 3.635 -1.843) 4.370 6.999 ( -0.454 0.775 -3.285) 3.406 7.032 ( 0.524 -1.194 1.828) 2.245 7.249 ( -1.204 -1.285 0.837) 1.950 7.350 ( 0.220 0.439 -0.077) 0.497 7.467 ( 1.220 -2.760 -3.080) 4.312 7.475 ( 0.777 -2.581 -1.276) 2.983 16.399 ( -0.291 -0.342 -1.088) 1.177 16.468 ( 1.174 -1.291 -0.727) 1.890 17.114 ( -0.771 0.679 -0.033) 1.027 17.212 ( 0.665 0.719 -0.209) 1.002 17.513 ( 0.618 -1.333 -0.708) 1.630 17.779 ( 0.632 -0.622 1.276) 1.554 17.821 ( 0.297 -4.330 2.503) 5.010 18.423 ( -6.411 12.730 1.914) 14.381 ======================= Grid point 139 (51/65) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -9.736 0.000 -0.000) 9.736 1.122 ( -8.921 0.000 -0.000) 8.921 1.349 ( 1.893 -0.000 0.000) 1.893 1.427 ( 0.653 -0.000 0.000) 0.653 1.469 ( 0.577 -0.000 0.000) 0.577 1.492 ( -0.314 0.000 -0.000) 0.314 1.579 ( 0.447 -0.000 0.000) 0.447 1.830 ( -2.246 0.000 -0.000) 2.246 2.743 ( 15.409 -0.000 0.000) 15.409 3.129 ( -9.222 0.000 -0.000) 9.222 3.240 ( -9.538 0.000 -0.000) 9.538 3.474 ( 18.753 -0.000 0.000) 18.753 3.706 ( 9.395 -0.000 0.000) 9.395 3.991 ( -5.796 0.000 -0.000) 5.796 4.399 ( -11.913 0.000 -0.000) 11.913 4.560 ( 8.830 -0.000 0.000) 8.830 4.772 ( -4.935 0.000 -0.000) 4.935 5.002 ( -7.154 0.000 -0.000) 7.154 5.784 ( -1.753 0.000 -0.000) 1.753 6.120 ( -0.598 0.000 -0.000) 0.598 6.681 ( -5.889 0.000 -0.000) 5.889 6.852 ( 6.278 -0.000 0.000) 6.278 6.909 ( -1.658 0.000 -0.000) 1.658 7.119 ( 1.695 -0.000 0.000) 1.695 7.296 ( -1.869 0.000 -0.000) 1.869 7.317 ( 0.390 -0.000 0.000) 0.390 7.519 ( 1.206 -0.000 0.000) 1.206 7.658 ( 6.002 -0.000 0.000) 6.002 16.419 ( 0.628 -0.000 0.000) 0.628 16.449 ( -0.629 0.000 -0.000) 0.629 17.126 ( 1.144 -0.000 0.000) 1.144 17.176 ( -0.389 0.000 -0.000) 0.389 17.559 ( 1.643 -0.000 0.000) 1.643 17.774 ( -2.008 0.000 -0.000) 2.008 17.949 ( -11.806 0.000 -0.000) 11.806 18.079 ( 5.864 -0.000 0.000) 5.864 ======================= Grid point 141 (52/65) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -0.000 0.000 15.156) 15.156 0.650 ( -0.000 0.000 15.156) 15.156 1.213 ( -0.000 0.000 23.790) 23.790 1.469 ( -0.000 0.000 0.701) 0.701 1.469 ( -0.000 0.000 0.701) 0.701 1.518 ( -0.000 0.000 0.187) 0.187 1.660 ( 0.000 -0.000 -1.437) 1.437 1.660 ( 0.000 -0.000 -1.437) 1.437 2.761 ( 0.000 -0.000 -21.742) 21.742 2.761 ( 0.000 -0.000 -21.742) 21.742 2.997 ( -0.000 0.000 7.462) 7.462 3.547 ( 0.000 -0.000 -1.320) 1.320 4.208 ( -0.000 0.000 0.838) 0.838 4.208 ( -0.000 0.000 0.838) 0.838 4.661 ( -0.000 0.000 12.488) 12.488 4.661 ( -0.000 0.000 12.488) 12.488 4.757 ( 0.000 -0.000 -11.329) 11.329 5.027 ( 0.000 -0.000 -0.886) 0.886 6.010 ( -0.000 0.000 6.064) 6.064 6.220 ( -0.000 0.000 2.728) 2.728 6.377 ( -0.000 0.000 0.681) 0.681 6.969 ( -0.000 0.000 1.658) 1.658 7.047 ( 0.000 -0.000 -2.113) 2.113 7.105 ( 0.000 -0.000 -3.623) 3.623 7.207 ( -0.000 0.000 1.365) 1.365 7.207 ( -0.000 0.000 1.365) 1.365 7.460 ( 0.000 -0.000 -2.819) 2.819 7.460 ( 0.000 -0.000 -2.819) 2.819 16.419 ( 0.000 -0.000 -1.233) 1.233 16.419 ( 0.000 -0.000 -1.233) 1.233 17.177 ( -0.000 0.000 0.349) 0.349 17.233 ( 0.000 -0.000 -0.550) 0.550 17.469 ( -0.000 0.000 0.480) 0.480 17.645 ( -0.000 0.000 3.139) 3.139 17.645 ( -0.000 0.000 3.139) 3.139 18.856 ( 0.000 -0.000 -0.273) 0.273 ======================= Grid point 142 (53/65) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 1.758 0.000 14.182) 14.291 1.165 ( 7.542 0.000 9.578) 12.191 1.396 ( -3.626 0.000 -0.956) 3.750 1.440 ( -3.755 0.000 0.679) 3.816 1.499 ( -0.302 -0.000 -0.341) 0.456 1.519 ( 2.468 -0.000 -1.159) 2.727 1.713 ( -4.239 -0.000 -3.453) 5.467 1.724 ( 1.924 0.000 4.794) 5.165 2.470 ( 7.428 -0.000 -17.926) 19.404 2.657 ( 14.838 -0.000 -1.279) 14.892 3.253 ( 4.413 0.000 7.051) 8.318 3.562 ( -0.087 -0.000 -5.131) 5.132 3.846 ( -12.944 0.000 -6.203) 14.353 4.171 ( -5.111 0.000 5.689) 7.648 4.314 ( -2.265 0.000 -0.347) 2.291 4.837 ( -2.787 0.000 7.534) 8.033 4.863 ( -3.723 -0.000 -3.087) 4.837 5.096 ( 1.229 0.000 2.392) 2.689 6.002 ( -7.766 0.000 0.209) 7.769 6.097 ( -1.595 0.000 5.390) 5.621 6.544 ( 6.533 -0.000 1.417) 6.684 6.918 ( -3.902 0.000 -1.901) 4.340 7.004 ( -0.868 -0.000 -3.419) 3.528 7.026 ( 1.376 0.000 1.960) 2.395 7.269 ( 1.395 0.000 0.786) 1.602 7.340 ( 0.665 -0.000 0.290) 0.725 7.454 ( 3.063 -0.000 -3.573) 4.706 7.466 ( 3.014 -0.000 -1.261) 3.267 16.404 ( 0.473 -0.000 -0.672) 0.822 16.453 ( 1.498 -0.000 -1.358) 2.022 17.127 ( -1.247 0.000 0.042) 1.248 17.201 ( -0.856 0.000 -0.098) 0.862 17.506 ( 1.481 -0.000 -0.420) 1.540 17.771 ( 1.474 0.000 1.491) 2.097 17.819 ( 4.838 -0.000 2.126) 5.284 18.492 ( -13.976 0.000 1.898) 14.104 ======================= Grid point 157 (54/65) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 0.000 0.000 -1.509) 1.509 1.239 ( -0.000 -0.000 1.509) 1.509 1.353 ( -0.000 -0.000 -2.989) 2.989 1.353 ( 0.000 0.000 2.989) 2.989 1.365 ( 0.000 0.000 -4.584) 4.584 1.365 ( 0.000 0.000 4.584) 4.584 1.843 ( 0.000 0.000 -4.563) 4.563 1.843 ( -0.000 -0.000 4.563) 4.563 2.281 ( 0.000 0.000 -20.641) 20.641 2.281 ( 0.000 0.000 20.641) 20.641 3.413 ( -0.000 -0.000 -12.313) 12.313 3.413 ( -0.000 -0.000 12.313) 12.313 4.489 ( -0.000 -0.000 -3.113) 3.113 4.489 ( -0.000 -0.000 3.113) 3.113 4.573 ( 0.000 0.000 -3.952) 3.952 4.573 ( 0.000 0.000 3.952) 3.952 4.615 ( -0.000 -0.000 -16.867) 16.867 4.615 ( 0.000 0.000 16.867) 16.867 6.070 ( -0.000 -0.000 -4.680) 4.680 6.070 ( -0.000 -0.000 4.680) 4.680 6.744 ( 0.000 0.000 -4.565) 4.565 6.744 ( -0.000 -0.000 4.565) 4.565 7.029 ( -0.000 -0.000 -3.503) 3.503 7.029 ( -0.000 -0.000 3.503) 3.503 7.226 ( -0.000 -0.000 -1.479) 1.479 7.226 ( 0.000 0.000 1.479) 1.479 7.533 ( -0.000 -0.000 -0.687) 0.687 7.533 ( -0.000 -0.000 0.687) 0.687 16.462 ( 0.000 0.000 -3.294) 3.294 16.462 ( 0.000 0.000 3.294) 3.294 17.196 ( -0.000 -0.000 -0.134) 0.134 17.196 ( 0.000 0.000 0.134) 0.134 17.665 ( -0.000 -0.000 -4.597) 4.597 17.665 ( -0.000 -0.000 4.597) 4.597 17.823 ( -0.000 -0.000 -8.315) 8.315 17.823 ( 0.000 0.000 8.315) 8.315 ======================= Grid point 162 (55/65) ======================= q-point: ( 0.25 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 0.286 1.526 -0.000) 1.553 1.271 ( -1.090 4.291 -0.000) 4.427 1.309 ( -2.793 2.075 -0.000) 3.479 1.383 ( -1.429 -4.163 0.000) 4.402 1.490 ( 1.024 6.315 -0.000) 6.397 1.491 ( -0.618 -0.283 -0.000) 0.680 1.578 ( 2.334 -0.771 0.000) 2.458 1.824 ( -2.413 -1.444 -0.000) 2.812 2.470 ( 2.133 -12.729 0.000) 12.907 3.050 ( -18.512 14.372 -0.000) 23.436 3.177 ( 9.698 -18.825 0.000) 21.176 3.490 ( -2.233 -7.298 0.000) 7.632 3.673 ( 9.584 9.180 0.000) 13.271 4.149 ( 1.386 3.560 -0.000) 3.820 4.404 ( 1.931 -5.219 0.000) 5.565 4.602 ( -2.352 8.258 -0.000) 8.587 4.888 ( 1.542 5.112 -0.000) 5.339 5.095 ( -0.911 2.740 -0.000) 2.887 5.855 ( 0.070 3.603 -0.000) 3.603 6.160 ( 1.946 1.303 0.000) 2.342 6.699 ( -1.026 -4.773 0.000) 4.882 6.801 ( 0.199 3.138 -0.000) 3.145 6.936 ( -0.349 1.199 -0.000) 1.249 7.084 ( 0.180 -1.605 0.000) 1.615 7.286 ( -1.256 -1.362 0.000) 1.853 7.320 ( -0.918 1.722 -0.000) 1.952 7.489 ( 0.676 -2.060 0.000) 2.168 7.540 ( -0.145 -4.569 0.000) 4.571 16.392 ( -0.830 -0.303 -0.000) 0.883 16.478 ( 1.756 -0.509 0.000) 1.829 17.112 ( 0.020 -0.563 0.000) 0.563 17.196 ( 0.732 0.692 0.000) 1.007 17.528 ( 0.072 -1.226 0.000) 1.228 17.784 ( -1.497 1.078 -0.000) 1.845 17.956 ( 0.137 -5.541 0.000) 5.542 18.172 ( -4.358 13.060 -0.000) 13.768 ======================= Grid point 166 (56/65) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 0.434 -0.434 0.000) 0.613 1.278 ( -1.289 1.289 -0.000) 1.823 1.300 ( -4.087 4.087 -0.000) 5.780 1.309 ( 1.528 -1.528 0.000) 2.161 1.493 ( -0.633 0.633 -0.000) 0.895 1.607 ( 2.132 -2.132 0.000) 3.015 1.676 ( -2.549 2.549 -0.000) 3.605 1.681 ( -1.157 1.157 -0.000) 1.636 2.348 ( 6.979 -6.979 0.000) 9.869 3.009 ( -16.483 16.483 -0.000) 23.311 3.092 ( 16.799 -16.799 0.000) 23.757 3.379 ( 1.596 -1.596 0.000) 2.257 3.898 ( 1.807 -1.807 0.000) 2.556 4.132 ( -5.699 5.699 -0.000) 8.059 4.431 ( 4.686 -4.686 0.000) 6.627 4.653 ( -4.533 4.533 -0.000) 6.410 4.977 ( -2.149 2.149 -0.000) 3.040 5.103 ( -0.636 0.636 -0.000) 0.899 5.895 ( -2.307 2.307 -0.000) 3.263 6.210 ( 0.241 -0.241 0.000) 0.341 6.626 ( 2.902 -2.902 0.000) 4.104 6.840 ( -2.324 2.324 -0.000) 3.286 6.944 ( -0.737 0.737 -0.000) 1.043 7.069 ( 0.903 -0.903 0.000) 1.277 7.247 ( 0.130 -0.130 0.000) 0.183 7.329 ( -1.451 1.451 -0.000) 2.052 7.473 ( 1.779 -1.779 0.000) 2.516 7.488 ( 1.806 -1.806 0.000) 2.555 16.380 ( -0.063 0.063 -0.000) 0.090 16.491 ( 1.471 -1.471 0.000) 2.081 17.105 ( 0.078 -0.078 0.000) 0.110 17.216 ( -0.067 0.067 -0.000) 0.094 17.516 ( 0.604 -0.604 0.000) 0.854 17.778 ( -1.340 1.340 -0.000) 1.894 17.892 ( 2.978 -2.978 0.000) 4.211 18.268 ( -10.103 10.103 -0.000) 14.287 ======================= Grid point 174 (57/65) ======================= q-point: ( 0.25 0.50 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 1.103 -1.103 13.975) 14.062 1.043 ( 3.108 -3.108 11.860) 12.648 1.413 ( -1.351 1.351 -3.171) 3.703 1.479 ( -1.610 1.610 0.162) 2.283 1.509 ( -0.622 0.622 3.058) 3.182 1.518 ( 0.867 -0.867 -0.637) 1.381 1.674 ( -0.271 0.271 3.251) 3.273 1.787 ( 1.053 -1.053 1.818) 2.350 2.325 ( 0.807 -0.807 -14.559) 14.604 2.551 ( 10.789 -10.789 -11.205) 18.930 3.190 ( 1.840 -1.840 6.182) 6.707 3.524 ( -2.004 2.004 -3.888) 4.812 3.993 ( -6.532 6.532 -1.671) 9.388 4.264 ( 2.740 -2.740 0.036) 3.876 4.370 ( -6.072 6.072 -1.030) 8.648 4.806 ( -3.594 3.594 5.354) 7.382 4.962 ( 1.851 -1.851 2.583) 3.678 5.059 ( 0.858 -0.858 1.826) 2.192 6.065 ( -5.089 5.089 2.752) 7.705 6.164 ( -1.131 1.131 3.542) 3.886 6.467 ( 3.303 -3.303 0.979) 4.772 6.960 ( -1.968 1.968 -1.758) 3.292 7.009 ( -0.001 0.001 -0.454) 0.454 7.016 ( 0.157 -0.157 -1.208) 1.228 7.234 ( 0.019 -0.019 0.933) 0.934 7.332 ( 2.359 -2.359 0.389) 3.359 7.419 ( 1.288 -1.288 -3.271) 3.744 7.434 ( 1.394 -1.394 -1.815) 2.680 16.395 ( 0.002 -0.002 -1.000) 1.000 16.436 ( 1.564 -1.564 -0.920) 2.395 17.140 ( -1.549 1.549 0.190) 2.199 17.220 ( 0.008 -0.008 -0.306) 0.306 17.492 ( 0.716 -0.716 -0.107) 1.018 17.748 ( 1.938 -1.938 2.642) 3.806 17.759 ( 1.631 -1.631 1.268) 2.633 18.652 ( -8.604 8.604 1.414) 12.250 ======================= Grid point 175 (58/65) ======================= q-point: ( 0.31 -0.31 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( -1.306 0.000 -0.000) 1.306 1.283 ( -6.506 0.000 -0.000) 6.506 1.343 ( -1.549 0.000 -0.000) 1.549 1.399 ( 4.997 -0.000 0.000) 4.997 1.479 ( -5.776 0.000 -0.000) 5.776 1.494 ( 0.136 -0.000 0.000) 0.136 1.555 ( 1.727 -0.000 0.000) 1.727 1.849 ( 0.595 -0.000 0.000) 0.595 2.448 ( 12.935 -0.000 0.000) 12.935 3.071 ( 20.074 -0.000 0.000) 20.074 3.406 ( -16.521 0.000 -0.000) 16.521 3.414 ( -6.714 0.000 -0.000) 6.714 3.514 ( 8.973 -0.000 0.000) 8.973 4.117 ( -6.535 0.000 -0.000) 6.535 4.395 ( 6.807 -0.000 0.000) 6.807 4.635 ( -10.659 0.000 -0.000) 10.659 4.862 ( -3.765 0.000 -0.000) 3.765 5.106 ( -2.788 0.000 -0.000) 2.788 5.856 ( -5.407 0.000 -0.000) 5.407 6.137 ( -1.039 0.000 -0.000) 1.039 6.711 ( 7.309 -0.000 0.000) 7.309 6.798 ( -5.332 0.000 -0.000) 5.332 6.939 ( -1.302 0.000 -0.000) 1.302 7.083 ( 1.792 -0.000 0.000) 1.792 7.302 ( 0.983 -0.000 0.000) 0.983 7.328 ( -1.240 0.000 -0.000) 1.240 7.481 ( 2.525 -0.000 0.000) 2.525 7.542 ( 5.127 -0.000 0.000) 5.127 16.406 ( 0.571 -0.000 0.000) 0.571 16.455 ( 0.258 -0.000 0.000) 0.258 17.113 ( 0.028 -0.000 0.000) 0.028 17.186 ( -0.593 0.000 -0.000) 0.593 17.527 ( 1.421 -0.000 0.000) 1.421 17.799 ( -0.330 0.000 -0.000) 0.330 17.956 ( 5.876 -0.000 0.000) 5.876 18.219 ( -14.121 0.000 -0.000) 14.121 ======================= Grid point 178 (59/65) ======================= q-point: ( 0.31 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 0.327 0.000 14.287) 14.290 1.027 ( 5.221 0.000 12.249) 13.316 1.438 ( -0.811 -0.000 -2.700) 2.819 1.466 ( 1.891 -0.000 -3.301) 3.804 1.512 ( -0.770 0.000 0.023) 0.771 1.534 ( -5.253 0.000 6.990) 8.744 1.692 ( 1.128 0.000 4.189) 4.338 1.751 ( 1.249 0.000 3.905) 4.099 2.354 ( 3.784 -0.000 -18.332) 18.719 2.404 ( 8.760 -0.000 -12.076) 14.919 3.170 ( 3.050 0.000 5.374) 6.179 3.539 ( 1.511 -0.000 -2.173) 2.647 4.096 ( -9.872 0.000 -2.215) 10.117 4.207 ( -0.059 0.000 0.792) 0.794 4.440 ( -7.177 0.000 -3.563) 8.013 4.878 ( -1.330 0.000 7.645) 7.760 4.902 ( -0.062 0.000 2.822) 2.823 5.049 ( 2.727 -0.000 0.894) 2.870 6.127 ( -1.185 0.000 5.211) 5.344 6.173 ( -7.850 0.000 1.433) 7.979 6.433 ( 3.968 -0.000 0.785) 4.045 6.981 ( -2.097 -0.000 -1.733) 2.721 7.006 ( 0.547 0.000 1.615) 1.705 7.018 ( -0.453 -0.000 -3.442) 3.472 7.244 ( 0.955 0.000 0.914) 1.322 7.289 ( 3.966 -0.000 0.407) 3.987 7.410 ( 0.985 -0.000 -2.793) 2.962 7.418 ( 1.586 -0.000 -1.962) 2.523 16.397 ( 0.194 -0.000 -0.750) 0.775 16.416 ( 1.747 -0.000 -1.113) 2.071 17.161 ( -1.800 0.000 0.228) 1.814 17.217 ( -0.572 0.000 -0.274) 0.634 17.484 ( 0.662 -0.000 0.151) 0.679 17.731 ( 2.045 0.000 1.874) 2.774 17.737 ( 2.905 0.000 2.104) 3.587 18.745 ( -9.611 0.000 0.809) 9.645 ======================= Grid point 201 (60/65) ======================= q-point: (-0.69 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 1.075 -1.222 0.000) 1.628 1.292 ( 0.282 -4.280 0.000) 4.289 1.317 ( -2.743 1.074 -0.000) 2.946 1.389 ( -3.232 4.812 -0.000) 5.797 1.503 ( -0.399 1.422 -0.000) 1.477 1.548 ( 2.872 -1.997 0.000) 3.498 1.634 ( 1.460 6.727 -0.000) 6.884 1.784 ( -3.526 -2.068 -0.000) 4.088 2.250 ( 2.766 -8.368 0.000) 8.814 2.789 ( 11.602 -18.327 0.000) 21.691 3.327 ( -13.659 11.208 -0.000) 17.669 3.354 ( 0.798 -5.638 0.000) 5.695 3.829 ( 4.093 6.436 -0.000) 7.628 4.242 ( -3.394 5.325 -0.000) 6.314 4.322 ( 4.673 -3.003 0.000) 5.554 4.752 ( -4.914 6.300 -0.000) 7.990 4.974 ( 2.179 2.911 -0.000) 3.636 5.113 ( -0.397 -0.743 0.000) 0.843 5.958 ( -3.450 6.213 -0.000) 7.107 6.190 ( 1.661 1.451 0.000) 2.206 6.577 ( 1.614 -5.833 0.000) 6.052 6.881 ( -1.426 3.652 -0.000) 3.920 6.956 ( -0.483 0.814 -0.000) 0.947 7.054 ( 0.526 -1.316 0.000) 1.417 7.259 ( -1.177 -1.177 0.000) 1.664 7.346 ( -0.169 0.780 -0.000) 0.798 7.435 ( 1.669 -3.092 0.000) 3.514 7.461 ( 0.896 -3.116 0.000) 3.242 16.386 ( -0.529 -0.270 -0.000) 0.594 16.458 ( 1.627 -1.443 0.000) 2.175 17.114 ( -0.854 0.834 -0.000) 1.194 17.210 ( 0.606 0.594 0.000) 0.849 17.505 ( 0.360 -0.917 0.000) 0.985 17.791 ( 0.029 -0.371 0.000) 0.372 17.851 ( 0.956 -4.506 0.000) 4.607 18.444 ( -6.396 12.719 -0.000) 14.237 ======================= Grid point 211 (61/65) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 1.746 -0.000 0.000) 1.746 1.290 ( 5.211 -0.000 0.000) 5.211 1.373 ( -2.021 0.000 -0.000) 2.021 1.398 ( -2.173 0.000 -0.000) 2.173 1.495 ( -0.506 0.000 -0.000) 0.506 1.534 ( -1.396 0.000 -0.000) 1.396 1.619 ( -6.730 0.000 -0.000) 6.730 1.820 ( 1.735 -0.000 0.000) 1.735 2.223 ( 8.651 -0.000 0.000) 8.651 2.660 ( 19.501 -0.000 0.000) 19.501 3.346 ( 7.040 -0.000 0.000) 7.040 3.502 ( -1.979 0.000 -0.000) 1.979 3.762 ( -16.968 0.000 -0.000) 16.968 4.237 ( -2.427 0.000 -0.000) 2.427 4.304 ( -0.255 0.000 -0.000) 0.255 4.825 ( -7.587 0.000 -0.000) 7.587 4.927 ( -2.546 0.000 -0.000) 2.546 5.117 ( 1.507 -0.000 0.000) 1.507 6.005 ( -8.726 0.000 -0.000) 8.726 6.163 ( -1.408 0.000 -0.000) 1.408 6.561 ( 6.897 -0.000 0.000) 6.897 6.896 ( -4.023 0.000 -0.000) 4.023 6.962 ( -0.860 0.000 -0.000) 0.860 7.048 ( 1.480 -0.000 0.000) 1.480 7.278 ( 1.256 -0.000 0.000) 1.256 7.342 ( 0.217 -0.000 0.000) 0.217 7.417 ( 3.366 -0.000 0.000) 3.366 7.451 ( 3.599 -0.000 0.000) 3.599 16.396 ( 0.445 -0.000 0.000) 0.445 16.436 ( 1.463 -0.000 0.000) 1.463 17.127 ( -1.381 0.000 -0.000) 1.381 17.200 ( -0.709 0.000 -0.000) 0.709 17.502 ( 1.015 -0.000 0.000) 1.015 17.788 ( 1.317 -0.000 0.000) 1.317 17.843 ( 4.910 -0.000 0.000) 4.910 18.513 ( -13.750 0.000 -0.000) 13.750 ======================= Grid point 215 (62/65) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -0.000 0.000 13.477) 13.477 0.970 ( -0.000 0.000 13.477) 13.477 1.445 ( 0.000 -0.000 -3.395) 3.395 1.445 ( 0.000 -0.000 -3.395) 3.395 1.521 ( -0.000 0.000 0.101) 0.101 1.643 ( -0.000 0.000 14.638) 14.638 1.680 ( -0.000 0.000 3.896) 3.896 1.680 ( -0.000 0.000 3.896) 3.896 2.315 ( 0.000 -0.000 -18.286) 18.286 2.315 ( 0.000 -0.000 -18.286) 18.286 3.138 ( -0.000 0.000 4.823) 4.823 3.521 ( 0.000 -0.000 -0.929) 0.929 4.206 ( 0.000 -0.000 -0.451) 0.451 4.206 ( 0.000 -0.000 -0.451) 0.451 4.528 ( 0.000 -0.000 -8.606) 8.606 4.892 ( -0.000 0.000 7.786) 7.786 4.892 ( -0.000 0.000 7.786) 7.786 5.014 ( 0.000 -0.000 -0.253) 0.253 6.140 ( -0.000 0.000 5.172) 5.172 6.267 ( -0.000 0.000 1.464) 1.464 6.391 ( -0.000 0.000 0.474) 0.474 7.002 ( -0.000 0.000 1.169) 1.169 7.003 ( 0.000 -0.000 -1.682) 1.682 7.022 ( 0.000 -0.000 -3.461) 3.461 7.234 ( -0.000 0.000 0.936) 0.936 7.234 ( -0.000 0.000 0.936) 0.936 7.402 ( 0.000 -0.000 -2.162) 2.162 7.402 ( 0.000 -0.000 -2.162) 2.162 16.395 ( 0.000 -0.000 -0.819) 0.819 16.395 ( 0.000 -0.000 -0.819) 0.819 17.183 ( -0.000 0.000 0.249) 0.249 17.223 ( 0.000 -0.000 -0.302) 0.302 17.477 ( -0.000 0.000 0.264) 0.264 17.706 ( -0.000 0.000 2.157) 2.157 17.706 ( -0.000 0.000 2.157) 2.157 18.850 ( 0.000 -0.000 -0.195) 0.195 ======================= Grid point 244 (63/65) ======================= q-point: ( 0.38 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 1.479 -1.479 0.000) 2.092 1.220 ( 2.322 -2.322 0.000) 3.284 1.336 ( -1.343 1.343 -0.000) 1.899 1.446 ( 1.462 -1.462 0.000) 2.068 1.511 ( 0.170 -0.170 0.000) 0.241 1.576 ( -5.508 5.508 -0.000) 7.789 1.741 ( -1.444 1.444 -0.000) 2.043 1.753 ( -1.160 1.160 -0.000) 1.641 2.128 ( 3.576 -3.576 0.000) 5.058 2.448 ( 13.821 -13.821 0.000) 19.546 3.264 ( 3.032 -3.032 0.000) 4.288 3.480 ( -3.878 3.878 -0.000) 5.484 3.969 ( -7.088 7.088 -0.000) 10.023 4.263 ( 2.962 -2.962 0.000) 4.189 4.344 ( -3.842 3.842 -0.000) 5.433 4.866 ( -4.866 4.866 -0.000) 6.881 4.999 ( 0.536 -0.536 0.000) 0.759 5.081 ( 1.818 -1.818 0.000) 2.571 6.093 ( -6.227 6.227 -0.000) 8.807 6.212 ( -0.373 0.373 -0.000) 0.528 6.478 ( 3.471 -3.471 0.000) 4.909 6.940 ( -1.978 1.978 -0.000) 2.797 6.970 ( -0.465 0.465 -0.000) 0.658 7.032 ( 0.757 -0.757 0.000) 1.071 7.245 ( 0.003 -0.003 0.000) 0.005 7.337 ( 2.319 -2.319 0.000) 3.280 7.383 ( 0.972 -0.972 0.000) 1.375 7.412 ( 1.601 -1.601 0.000) 2.264 16.384 ( -0.091 0.091 -0.000) 0.129 16.424 ( 1.594 -1.594 0.000) 2.255 17.142 ( -1.598 1.598 -0.000) 2.260 17.217 ( -0.005 0.005 -0.000) 0.006 17.491 ( 0.489 -0.489 0.000) 0.691 17.773 ( 1.267 -1.267 0.000) 1.792 17.779 ( 2.192 -2.192 0.000) 3.100 18.666 ( -8.103 8.103 -0.000) 11.460 ======================= Grid point 249 (64/65) ======================= q-point: ( 0.44 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 1.499 -0.000 0.000) 1.499 1.199 ( 3.306 -0.000 0.000) 3.306 1.378 ( 0.715 -0.000 0.000) 0.715 1.389 ( 1.703 -0.000 0.000) 1.703 1.513 ( -0.878 0.000 -0.000) 0.878 1.656 ( -9.035 0.000 -0.000) 9.035 1.733 ( -4.012 0.000 -0.000) 4.012 1.788 ( 1.197 -0.000 0.000) 1.197 2.094 ( 3.945 -0.000 0.000) 3.945 2.284 ( 16.436 -0.000 0.000) 16.436 3.232 ( 3.845 -0.000 0.000) 3.845 3.515 ( 0.223 -0.000 0.000) 0.223 4.068 ( -11.780 0.000 -0.000) 11.780 4.215 ( 1.408 -0.000 0.000) 1.408 4.385 ( -3.804 0.000 -0.000) 3.804 4.942 ( -3.712 0.000 -0.000) 3.712 4.967 ( -1.288 0.000 -0.000) 1.288 5.059 ( 3.527 -0.000 0.000) 3.527 6.189 ( -8.053 0.000 -0.000) 8.053 6.191 ( -1.125 0.000 -0.000) 1.125 6.442 ( 4.285 -0.000 0.000) 4.285 6.960 ( -2.156 0.000 -0.000) 2.156 6.975 ( -0.421 0.000 -0.000) 0.421 7.024 ( 0.824 -0.000 0.000) 0.824 7.255 ( 0.927 -0.000 0.000) 0.927 7.294 ( 3.823 -0.000 0.000) 3.823 7.379 ( 0.381 -0.000 0.000) 0.381 7.395 ( 1.815 -0.000 0.000) 1.815 16.388 ( 0.247 -0.000 0.000) 0.247 16.403 ( 1.481 -0.000 0.000) 1.481 17.164 ( -1.846 0.000 -0.000) 1.846 17.214 ( -0.541 0.000 -0.000) 0.541 17.486 ( 0.520 -0.000 0.000) 0.520 17.753 ( 1.796 -0.000 0.000) 1.796 17.761 ( 2.875 -0.000 0.000) 2.875 18.754 ( -8.799 0.000 -0.000) 8.799 ======================= Grid point 287 (65/65) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -0.000 0.000 0.000) 0.000 1.163 ( -0.000 0.000 0.000) 0.000 1.368 ( -0.000 0.000 0.000) 0.000 1.368 ( -0.000 0.000 0.000) 0.000 1.522 ( -0.000 0.000 0.000) 0.000 1.776 ( -0.000 0.000 0.000) 0.000 1.776 ( -0.000 0.000 0.000) 0.000 1.811 ( -0.000 0.000 0.000) 0.000 2.054 ( 0.000 -0.000 -0.000) 0.000 2.054 ( 0.000 -0.000 -0.000) 0.000 3.192 ( -0.000 0.000 0.000) 0.000 3.510 ( -0.000 0.000 0.000) 0.000 4.200 ( -0.000 0.000 0.000) 0.000 4.200 ( -0.000 0.000 0.000) 0.000 4.426 ( -0.000 0.000 0.000) 0.000 4.980 ( -0.000 0.000 0.000) 0.000 4.980 ( -0.000 0.000 0.000) 0.000 5.012 ( -0.000 0.000 0.000) 0.000 6.203 ( -0.000 0.000 0.000) 0.000 6.283 ( -0.000 0.000 0.000) 0.000 6.396 ( -0.000 0.000 0.000) 0.000 6.979 ( -0.000 0.000 0.000) 0.000 6.983 ( -0.000 0.000 0.000) 0.000 7.015 ( -0.000 0.000 0.000) 0.000 7.244 ( -0.000 0.000 0.000) 0.000 7.244 ( -0.000 0.000 0.000) 0.000 7.376 ( -0.000 0.000 0.000) 0.000 7.376 ( -0.000 0.000 0.000) 0.000 16.386 ( -0.000 0.000 0.000) 0.000 16.386 ( -0.000 0.000 0.000) 0.000 17.186 ( -0.000 0.000 0.000) 0.000 17.220 ( -0.000 0.000 0.000) 0.000 17.480 ( -0.000 0.000 0.000) 0.000 17.731 ( -0.000 0.000 0.000) 0.000 17.731 ( -0.000 0.000 0.000) 0.000 18.848 ( -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 3/18432 10.0 140.864 140.864 160.356 0.000 -0.000 -0.000 3/18432 20.0 39.175 39.175 46.871 0.000 -0.000 -0.000 3/18432 30.0 17.966 17.966 21.461 0.000 -0.000 -0.000 3/18432 40.0 10.392 10.392 12.313 0.000 -0.000 -0.000 3/18432 50.0 7.010 7.010 8.249 0.000 -0.000 -0.000 3/18432 60.0 5.224 5.224 6.132 0.000 -0.000 -0.000 3/18432 70.0 4.155 4.155 4.884 0.000 -0.000 -0.000 3/18432 80.0 3.454 3.454 4.076 0.000 -0.000 -0.000 3/18432 90.0 2.962 2.962 3.512 0.000 -0.000 -0.000 3/18432 100.0 2.598 2.598 3.097 0.000 -0.000 -0.000 3/18432 110.0 2.319 2.319 2.778 0.000 -0.000 -0.000 3/18432 120.0 2.098 2.098 2.524 0.000 -0.000 -0.000 3/18432 130.0 1.920 1.920 2.316 0.000 -0.000 -0.000 3/18432 140.0 1.773 1.773 2.143 0.000 -0.000 -0.000 3/18432 150.0 1.649 1.649 1.996 0.000 -0.000 -0.000 3/18432 160.0 1.544 1.544 1.870 0.000 -0.000 -0.000 3/18432 170.0 1.453 1.453 1.759 0.000 -0.000 -0.000 3/18432 180.0 1.374 1.374 1.662 0.000 -0.000 -0.000 3/18432 190.0 1.304 1.304 1.576 0.000 -0.000 -0.000 3/18432 200.0 1.241 1.241 1.499 0.000 -0.000 -0.000 3/18432 210.0 1.186 1.186 1.429 0.000 -0.000 -0.000 3/18432 220.0 1.135 1.135 1.366 0.000 -0.000 -0.000 3/18432 230.0 1.089 1.089 1.308 0.000 -0.000 -0.000 3/18432 240.0 1.047 1.047 1.255 0.000 -0.000 -0.000 3/18432 250.0 1.009 1.009 1.207 0.000 -0.000 -0.000 3/18432 260.0 0.973 0.973 1.162 0.000 -0.000 -0.000 3/18432 270.0 0.940 0.940 1.121 0.000 -0.000 -0.000 3/18432 280.0 0.910 0.910 1.082 0.000 -0.000 -0.000 3/18432 290.0 0.881 0.881 1.046 0.000 -0.000 -0.000 3/18432 300.0 0.854 0.854 1.012 0.000 -0.000 -0.000 3/18432 310.0 0.829 0.829 0.981 0.000 -0.000 -0.000 3/18432 320.0 0.805 0.805 0.951 0.000 -0.000 -0.000 3/18432 330.0 0.783 0.783 0.923 0.000 -0.000 -0.000 3/18432 340.0 0.762 0.762 0.897 0.000 -0.000 -0.000 3/18432 350.0 0.742 0.742 0.872 0.000 -0.000 -0.000 3/18432 360.0 0.723 0.723 0.849 0.000 -0.000 -0.000 3/18432 370.0 0.705 0.705 0.827 0.000 -0.000 -0.000 3/18432 380.0 0.688 0.688 0.806 0.000 -0.000 -0.000 3/18432 390.0 0.672 0.672 0.786 0.000 -0.000 -0.000 3/18432 400.0 0.656 0.656 0.766 0.000 -0.000 -0.000 3/18432 410.0 0.641 0.641 0.748 0.000 -0.000 -0.000 3/18432 420.0 0.627 0.627 0.731 0.000 -0.000 -0.000 3/18432 430.0 0.613 0.613 0.714 0.000 -0.000 -0.000 3/18432 440.0 0.600 0.600 0.699 0.000 -0.000 -0.000 3/18432 450.0 0.588 0.588 0.683 0.000 -0.000 -0.000 3/18432 460.0 0.576 0.576 0.669 0.000 -0.000 -0.000 3/18432 470.0 0.564 0.564 0.655 0.000 -0.000 -0.000 3/18432 480.0 0.553 0.553 0.642 0.000 -0.000 -0.000 3/18432 490.0 0.543 0.543 0.629 0.000 -0.000 -0.000 3/18432 500.0 0.532 0.532 0.617 0.000 -0.000 -0.000 3/18432 510.0 0.523 0.523 0.605 0.000 -0.000 -0.000 3/18432 520.0 0.513 0.513 0.593 0.000 -0.000 -0.000 3/18432 530.0 0.504 0.504 0.583 0.000 -0.000 -0.000 3/18432 540.0 0.495 0.495 0.572 0.000 -0.000 -0.000 3/18432 550.0 0.486 0.486 0.562 0.000 -0.000 -0.000 3/18432 560.0 0.478 0.478 0.552 0.000 -0.000 -0.000 3/18432 570.0 0.470 0.470 0.542 0.000 -0.000 -0.000 3/18432 580.0 0.462 0.462 0.533 0.000 -0.000 -0.000 3/18432 590.0 0.455 0.455 0.524 0.000 -0.000 -0.000 3/18432 600.0 0.448 0.448 0.516 0.000 -0.000 -0.000 3/18432 610.0 0.441 0.441 0.507 0.000 -0.000 -0.000 3/18432 620.0 0.434 0.434 0.499 0.000 -0.000 -0.000 3/18432 630.0 0.427 0.427 0.492 0.000 -0.000 -0.000 3/18432 640.0 0.421 0.421 0.484 0.000 -0.000 -0.000 3/18432 650.0 0.415 0.415 0.477 0.000 -0.000 -0.000 3/18432 660.0 0.409 0.409 0.470 0.000 -0.000 -0.000 3/18432 670.0 0.403 0.403 0.463 0.000 -0.000 -0.000 3/18432 680.0 0.397 0.397 0.456 0.000 -0.000 -0.000 3/18432 690.0 0.391 0.391 0.449 0.000 -0.000 -0.000 3/18432 700.0 0.386 0.386 0.443 0.000 -0.000 -0.000 3/18432 710.0 0.381 0.381 0.437 0.000 -0.000 -0.000 3/18432 720.0 0.376 0.376 0.431 0.000 -0.000 -0.000 3/18432 730.0 0.371 0.371 0.425 0.000 -0.000 -0.000 3/18432 740.0 0.366 0.366 0.419 0.000 -0.000 -0.000 3/18432 750.0 0.361 0.361 0.414 0.000 -0.000 -0.000 3/18432 760.0 0.356 0.356 0.409 0.000 -0.000 -0.000 3/18432 770.0 0.352 0.352 0.403 0.000 -0.000 -0.000 3/18432 780.0 0.348 0.348 0.398 0.000 -0.000 -0.000 3/18432 790.0 0.343 0.343 0.393 0.000 -0.000 -0.000 3/18432 800.0 0.339 0.339 0.388 0.000 -0.000 -0.000 3/18432 810.0 0.335 0.335 0.384 0.000 -0.000 -0.000 3/18432 820.0 0.331 0.331 0.379 0.000 -0.000 -0.000 3/18432 830.0 0.327 0.327 0.374 0.000 -0.000 -0.000 3/18432 840.0 0.323 0.323 0.370 0.000 -0.000 -0.000 3/18432 850.0 0.320 0.320 0.366 0.000 -0.000 -0.000 3/18432 860.0 0.316 0.316 0.361 0.000 -0.000 -0.000 3/18432 870.0 0.312 0.312 0.357 0.000 -0.000 -0.000 3/18432 880.0 0.309 0.309 0.353 0.000 -0.000 -0.000 3/18432 890.0 0.306 0.306 0.349 0.000 -0.000 -0.000 3/18432 900.0 0.302 0.302 0.346 0.000 -0.000 -0.000 3/18432 910.0 0.299 0.299 0.342 0.000 -0.000 -0.000 3/18432 920.0 0.296 0.296 0.338 0.000 -0.000 -0.000 3/18432 930.0 0.293 0.293 0.334 0.000 -0.000 -0.000 3/18432 940.0 0.290 0.290 0.331 0.000 -0.000 -0.000 3/18432 950.0 0.287 0.287 0.327 0.000 -0.000 -0.000 3/18432 960.0 0.284 0.284 0.324 0.000 -0.000 -0.000 3/18432 970.0 0.281 0.281 0.321 0.000 -0.000 -0.000 3/18432 980.0 0.278 0.278 0.318 0.000 -0.000 -0.000 3/18432 990.0 0.275 0.275 0.314 0.000 -0.000 -0.000 3/18432 1000.0 0.273 0.273 0.311 0.000 -0.000 -0.000 3/18432 Thermal conductivity related properties were written into "kappa-m4816.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:44:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|