----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 00:22:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.777910860000000 2.777910860000000 9.069633874999999 b 2.777910860000000 -2.777910860000000 9.069633874999999 c 2.777910860000000 2.777910860000000 -9.069633874999999 Atomic positions (fractional): *1 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 *2 Rb 0.14875160409103 0.14875160409103 0.00000000000000 85.468 3 Rb 0.85124839590897 0.85124839590897 0.00000000000000 85.468 4 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 *5 I 0.35628618507822 0.35628618507822 0.00000000000000 126.904 6 I 0.64371381492178 0.64371381492178 0.00000000000000 126.904 *7 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.555821719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.555821719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.139267749999998 Atomic positions (fractional): *1 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 1 *2 Rb 0.00000000000000 0.00000000000000 0.14875160409103 85.468 > 2 3 Rb 0.50000000000000 0.50000000000000 0.35124839590897 85.468 > 3 4 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 4 5 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 1 6 Rb 0.50000000000000 0.50000000000000 0.64875160409103 85.468 > 2 7 Rb 0.00000000000000 0.00000000000000 0.85124839590897 85.468 > 3 8 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 4 *9 I 0.00000000000000 0.00000000000000 0.35628618507822 126.904 > 5 10 I 0.50000000000000 0.50000000000000 0.14371381492178 126.904 > 6 11 I 0.50000000000000 0.50000000000000 0.85628618507822 126.904 > 5 12 I 0.00000000000000 0.00000000000000 0.64371381492178 126.904 > 6 *13 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 7 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.667465159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.667465159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.139267749999998 Atomic positions (fractional): *1 Rb 0.16666666666667 0.00000000000000 0.00000000000000 85.468 > 1 2 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 1 3 Rb 0.83333333333333 0.00000000000000 0.00000000000000 85.468 > 1 4 Rb 0.16666666666667 0.33333333333333 0.00000000000000 85.468 > 1 5 Rb 0.50000000000000 0.33333333333333 0.00000000000000 85.468 > 1 6 Rb 0.83333333333333 0.33333333333333 0.00000000000000 85.468 > 1 7 Rb 0.16666666666667 0.66666666666667 0.00000000000000 85.468 > 1 8 Rb 0.50000000000000 0.66666666666667 0.00000000000000 85.468 > 1 9 Rb 0.83333333333333 0.66666666666667 0.00000000000000 85.468 > 1 *10 Rb 0.00000000000000 0.00000000000000 0.14875160409103 85.468 > 2 11 Rb 0.33333333333333 0.00000000000000 0.14875160409103 85.468 > 2 12 Rb 0.66666666666667 0.00000000000000 0.14875160409103 85.468 > 2 13 Rb 0.00000000000000 0.33333333333333 0.14875160409103 85.468 > 2 14 Rb 0.33333333333333 0.33333333333333 0.14875160409103 85.468 > 2 15 Rb 0.66666666666667 0.33333333333333 0.14875160409103 85.468 > 2 16 Rb 0.00000000000000 0.66666666666667 0.14875160409103 85.468 > 2 17 Rb 0.33333333333333 0.66666666666667 0.14875160409103 85.468 > 2 18 Rb 0.66666666666667 0.66666666666667 0.14875160409103 85.468 > 2 19 Rb 0.16666666666667 0.16666666666667 0.35124839590897 85.468 > 3 20 Rb 0.50000000000000 0.16666666666667 0.35124839590897 85.468 > 3 21 Rb 0.83333333333333 0.16666666666667 0.35124839590897 85.468 > 3 22 Rb 0.16666666666667 0.50000000000000 0.35124839590897 85.468 > 3 23 Rb 0.50000000000000 0.50000000000000 0.35124839590897 85.468 > 3 24 Rb 0.83333333333333 0.50000000000000 0.35124839590897 85.468 > 3 25 Rb 0.16666666666667 0.83333333333333 0.35124839590897 85.468 > 3 26 Rb 0.50000000000000 0.83333333333333 0.35124839590897 85.468 > 3 27 Rb 0.83333333333333 0.83333333333333 0.35124839590897 85.468 > 3 28 Rb 0.00000000000000 0.16666666666667 0.00000000000000 85.468 > 4 29 Rb 0.33333333333333 0.16666666666667 0.00000000000000 85.468 > 4 30 Rb 0.66666666666667 0.16666666666667 0.00000000000000 85.468 > 4 31 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 4 32 Rb 0.33333333333333 0.50000000000000 0.00000000000000 85.468 > 4 33 Rb 0.66666666666667 0.50000000000000 0.00000000000000 85.468 > 4 34 Rb 0.00000000000000 0.83333333333333 0.00000000000000 85.468 > 4 35 Rb 0.33333333333333 0.83333333333333 0.00000000000000 85.468 > 4 36 Rb 0.66666666666667 0.83333333333333 0.00000000000000 85.468 > 4 37 Rb 0.00000000000000 0.16666666666667 0.50000000000000 85.468 > 1 38 Rb 0.33333333333333 0.16666666666667 0.50000000000000 85.468 > 1 39 Rb 0.66666666666667 0.16666666666667 0.50000000000000 85.468 > 1 40 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 1 41 Rb 0.33333333333333 0.50000000000000 0.50000000000000 85.468 > 1 42 Rb 0.66666666666667 0.50000000000000 0.50000000000000 85.468 > 1 43 Rb 0.00000000000000 0.83333333333333 0.50000000000000 85.468 > 1 44 Rb 0.33333333333333 0.83333333333333 0.50000000000000 85.468 > 1 45 Rb 0.66666666666667 0.83333333333333 0.50000000000000 85.468 > 1 46 Rb 0.16666666666667 0.16666666666667 0.64875160409103 85.468 > 2 47 Rb 0.50000000000000 0.16666666666667 0.64875160409103 85.468 > 2 48 Rb 0.83333333333333 0.16666666666667 0.64875160409103 85.468 > 2 49 Rb 0.16666666666667 0.50000000000000 0.64875160409103 85.468 > 2 50 Rb 0.50000000000000 0.50000000000000 0.64875160409103 85.468 > 2 51 Rb 0.83333333333333 0.50000000000000 0.64875160409103 85.468 > 2 52 Rb 0.16666666666667 0.83333333333333 0.64875160409103 85.468 > 2 53 Rb 0.50000000000000 0.83333333333333 0.64875160409103 85.468 > 2 54 Rb 0.83333333333333 0.83333333333333 0.64875160409103 85.468 > 2 55 Rb 0.00000000000000 0.00000000000000 0.85124839590897 85.468 > 3 56 Rb 0.33333333333333 0.00000000000000 0.85124839590897 85.468 > 3 57 Rb 0.66666666666667 0.00000000000000 0.85124839590897 85.468 > 3 58 Rb 0.00000000000000 0.33333333333333 0.85124839590897 85.468 > 3 59 Rb 0.33333333333333 0.33333333333333 0.85124839590897 85.468 > 3 60 Rb 0.66666666666667 0.33333333333333 0.85124839590897 85.468 > 3 61 Rb 0.00000000000000 0.66666666666667 0.85124839590897 85.468 > 3 62 Rb 0.33333333333333 0.66666666666667 0.85124839590897 85.468 > 3 63 Rb 0.66666666666667 0.66666666666667 0.85124839590897 85.468 > 3 64 Rb 0.16666666666667 0.00000000000000 0.50000000000000 85.468 > 4 65 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 4 66 Rb 0.83333333333333 0.00000000000000 0.50000000000000 85.468 > 4 67 Rb 0.16666666666667 0.33333333333333 0.50000000000000 85.468 > 4 68 Rb 0.50000000000000 0.33333333333333 0.50000000000000 85.468 > 4 69 Rb 0.83333333333333 0.33333333333333 0.50000000000000 85.468 > 4 70 Rb 0.16666666666667 0.66666666666667 0.50000000000000 85.468 > 4 71 Rb 0.50000000000000 0.66666666666667 0.50000000000000 85.468 > 4 72 Rb 0.83333333333333 0.66666666666667 0.50000000000000 85.468 > 4 *73 I 0.00000000000000 0.00000000000000 0.35628618507822 126.904 > 5 74 I 0.33333333333333 0.00000000000000 0.35628618507822 126.904 > 5 75 I 0.66666666666667 0.00000000000000 0.35628618507822 126.904 > 5 76 I 0.00000000000000 0.33333333333333 0.35628618507822 126.904 > 5 77 I 0.33333333333333 0.33333333333333 0.35628618507822 126.904 > 5 78 I 0.66666666666667 0.33333333333333 0.35628618507822 126.904 > 5 79 I 0.00000000000000 0.66666666666667 0.35628618507822 126.904 > 5 80 I 0.33333333333333 0.66666666666667 0.35628618507822 126.904 > 5 81 I 0.66666666666667 0.66666666666667 0.35628618507822 126.904 > 5 82 I 0.16666666666667 0.16666666666667 0.14371381492178 126.904 > 6 83 I 0.50000000000000 0.16666666666667 0.14371381492178 126.904 > 6 84 I 0.83333333333333 0.16666666666667 0.14371381492178 126.904 > 6 85 I 0.16666666666667 0.50000000000000 0.14371381492178 126.904 > 6 86 I 0.50000000000000 0.50000000000000 0.14371381492178 126.904 > 6 87 I 0.83333333333333 0.50000000000000 0.14371381492178 126.904 > 6 88 I 0.16666666666667 0.83333333333333 0.14371381492178 126.904 > 6 89 I 0.50000000000000 0.83333333333333 0.14371381492178 126.904 > 6 90 I 0.83333333333333 0.83333333333333 0.14371381492178 126.904 > 6 91 I 0.16666666666667 0.16666666666667 0.85628618507822 126.904 > 5 92 I 0.50000000000000 0.16666666666667 0.85628618507822 126.904 > 5 93 I 0.83333333333333 0.16666666666667 0.85628618507822 126.904 > 5 94 I 0.16666666666667 0.50000000000000 0.85628618507822 126.904 > 5 95 I 0.50000000000000 0.50000000000000 0.85628618507822 126.904 > 5 96 I 0.83333333333333 0.50000000000000 0.85628618507822 126.904 > 5 97 I 0.16666666666667 0.83333333333333 0.85628618507822 126.904 > 5 98 I 0.50000000000000 0.83333333333333 0.85628618507822 126.904 > 5 99 I 0.83333333333333 0.83333333333333 0.85628618507822 126.904 > 5 100 I 0.00000000000000 0.00000000000000 0.64371381492178 126.904 > 6 101 I 0.33333333333333 0.00000000000000 0.64371381492178 126.904 > 6 102 I 0.66666666666667 0.00000000000000 0.64371381492178 126.904 > 6 103 I 0.00000000000000 0.33333333333333 0.64371381492178 126.904 > 6 104 I 0.33333333333333 0.33333333333333 0.64371381492178 126.904 > 6 105 I 0.66666666666667 0.33333333333333 0.64371381492178 126.904 > 6 106 I 0.00000000000000 0.66666666666667 0.64371381492178 126.904 > 6 107 I 0.33333333333333 0.66666666666667 0.64371381492178 126.904 > 6 108 I 0.66666666666667 0.66666666666667 0.64371381492178 126.904 > 6 *109 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 7 110 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 7 111 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 7 112 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 7 113 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 7 114 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 7 115 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 7 116 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 7 117 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 7 118 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 7 119 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 7 120 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 7 121 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 7 122 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 7 123 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 7 124 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 7 125 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 7 126 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1710688 0.0000000 0.0000000 0.0000000 3.1710688 0.0000000 0.0000000 0.0000000 3.1572611 -------------------------- Born effective charges -------------------------- 1 Rb 1.3475141 0.0000000 0.0000000 0.0000000 1.1549121 0.0000000 0.0000000 0.0000000 0.9203758 2 Rb 1.1286542 0.0000000 0.0000000 0.0000000 1.1286542 0.0000000 0.0000000 0.0000000 1.3857809 3 Rb 1.1286542 0.0000000 0.0000000 0.0000000 1.1286542 0.0000000 0.0000000 0.0000000 1.3857809 4 Rb 1.1549121 0.0000000 0.0000000 0.0000000 1.3475141 0.0000000 0.0000000 0.0000000 0.9203758 5 I -1.1951227 0.0000000 0.0000000 0.0000000 -1.1951227 0.0000000 0.0000000 0.0000000 -1.1544513 6 I -1.1951227 0.0000000 0.0000000 0.0000000 -1.1951227 0.0000000 0.0000000 0.0000000 -1.1544513 7 O -2.3694891 0.0000000 0.0000000 0.0000000 -2.3694891 0.0000000 0.0000000 0.0000000 -2.3034109 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.248 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.255 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 00:22:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:22:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.777910860000000 2.777910860000000 9.069633874999999 b 2.777910860000000 -2.777910860000000 9.069633874999999 c 2.777910860000000 2.777910860000000 -9.069633874999999 Atomic positions (fractional): 1 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 2 Rb 0.14875160409103 0.14875160409103 0.00000000000000 85.468 3 Rb 0.85124839590897 0.85124839590897 0.00000000000000 85.468 4 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 5 I 0.35628618507822 0.35628618507822 0.00000000000000 126.904 6 I 0.64371381492178 0.64371381492178 0.00000000000000 126.904 7 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.667465159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.667465159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.139267749999998 Atomic positions (fractional): 1 Rb 0.16666666666667 0.00000000000000 0.00000000000000 85.468 > 1 2 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 1 3 Rb 0.83333333333333 0.00000000000000 0.00000000000000 85.468 > 1 4 Rb 0.16666666666667 0.33333333333333 0.00000000000000 85.468 > 1 5 Rb 0.50000000000000 0.33333333333333 0.00000000000000 85.468 > 1 6 Rb 0.83333333333333 0.33333333333333 0.00000000000000 85.468 > 1 7 Rb 0.16666666666667 0.66666666666667 0.00000000000000 85.468 > 1 8 Rb 0.50000000000000 0.66666666666667 0.00000000000000 85.468 > 1 9 Rb 0.83333333333333 0.66666666666667 0.00000000000000 85.468 > 1 10 Rb 0.00000000000000 0.00000000000000 0.14875160409103 85.468 > 10 11 Rb 0.33333333333333 0.00000000000000 0.14875160409103 85.468 > 10 12 Rb 0.66666666666667 0.00000000000000 0.14875160409103 85.468 > 10 13 Rb 0.00000000000000 0.33333333333333 0.14875160409103 85.468 > 10 14 Rb 0.33333333333333 0.33333333333333 0.14875160409103 85.468 > 10 15 Rb 0.66666666666667 0.33333333333333 0.14875160409103 85.468 > 10 16 Rb 0.00000000000000 0.66666666666667 0.14875160409103 85.468 > 10 17 Rb 0.33333333333333 0.66666666666667 0.14875160409103 85.468 > 10 18 Rb 0.66666666666667 0.66666666666667 0.14875160409103 85.468 > 10 19 Rb 0.16666666666667 0.16666666666667 0.35124839590897 85.468 > 19 20 Rb 0.50000000000000 0.16666666666667 0.35124839590897 85.468 > 19 21 Rb 0.83333333333333 0.16666666666667 0.35124839590897 85.468 > 19 22 Rb 0.16666666666667 0.50000000000000 0.35124839590897 85.468 > 19 23 Rb 0.50000000000000 0.50000000000000 0.35124839590897 85.468 > 19 24 Rb 0.83333333333333 0.50000000000000 0.35124839590897 85.468 > 19 25 Rb 0.16666666666667 0.83333333333333 0.35124839590897 85.468 > 19 26 Rb 0.50000000000000 0.83333333333333 0.35124839590897 85.468 > 19 27 Rb 0.83333333333333 0.83333333333333 0.35124839590897 85.468 > 19 28 Rb 0.00000000000000 0.16666666666667 0.00000000000000 85.468 > 28 29 Rb 0.33333333333333 0.16666666666667 0.00000000000000 85.468 > 28 30 Rb 0.66666666666667 0.16666666666667 0.00000000000000 85.468 > 28 31 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 28 32 Rb 0.33333333333333 0.50000000000000 0.00000000000000 85.468 > 28 33 Rb 0.66666666666667 0.50000000000000 0.00000000000000 85.468 > 28 34 Rb 0.00000000000000 0.83333333333333 0.00000000000000 85.468 > 28 35 Rb 0.33333333333333 0.83333333333333 0.00000000000000 85.468 > 28 36 Rb 0.66666666666667 0.83333333333333 0.00000000000000 85.468 > 28 37 Rb 0.00000000000000 0.16666666666667 0.50000000000000 85.468 > 1 38 Rb 0.33333333333333 0.16666666666667 0.50000000000000 85.468 > 1 39 Rb 0.66666666666667 0.16666666666667 0.50000000000000 85.468 > 1 40 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 1 41 Rb 0.33333333333333 0.50000000000000 0.50000000000000 85.468 > 1 42 Rb 0.66666666666667 0.50000000000000 0.50000000000000 85.468 > 1 43 Rb 0.00000000000000 0.83333333333333 0.50000000000000 85.468 > 1 44 Rb 0.33333333333333 0.83333333333333 0.50000000000000 85.468 > 1 45 Rb 0.66666666666667 0.83333333333333 0.50000000000000 85.468 > 1 46 Rb 0.16666666666667 0.16666666666667 0.64875160409103 85.468 > 10 47 Rb 0.50000000000000 0.16666666666667 0.64875160409103 85.468 > 10 48 Rb 0.83333333333333 0.16666666666667 0.64875160409103 85.468 > 10 49 Rb 0.16666666666667 0.50000000000000 0.64875160409103 85.468 > 10 50 Rb 0.50000000000000 0.50000000000000 0.64875160409103 85.468 > 10 51 Rb 0.83333333333333 0.50000000000000 0.64875160409103 85.468 > 10 52 Rb 0.16666666666667 0.83333333333333 0.64875160409103 85.468 > 10 53 Rb 0.50000000000000 0.83333333333333 0.64875160409103 85.468 > 10 54 Rb 0.83333333333333 0.83333333333333 0.64875160409103 85.468 > 10 55 Rb 0.00000000000000 0.00000000000000 0.85124839590897 85.468 > 19 56 Rb 0.33333333333333 0.00000000000000 0.85124839590897 85.468 > 19 57 Rb 0.66666666666667 0.00000000000000 0.85124839590897 85.468 > 19 58 Rb 0.00000000000000 0.33333333333333 0.85124839590897 85.468 > 19 59 Rb 0.33333333333333 0.33333333333333 0.85124839590897 85.468 > 19 60 Rb 0.66666666666667 0.33333333333333 0.85124839590897 85.468 > 19 61 Rb 0.00000000000000 0.66666666666667 0.85124839590897 85.468 > 19 62 Rb 0.33333333333333 0.66666666666667 0.85124839590897 85.468 > 19 63 Rb 0.66666666666667 0.66666666666667 0.85124839590897 85.468 > 19 64 Rb 0.16666666666667 0.00000000000000 0.50000000000000 85.468 > 28 65 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 28 66 Rb 0.83333333333333 0.00000000000000 0.50000000000000 85.468 > 28 67 Rb 0.16666666666667 0.33333333333333 0.50000000000000 85.468 > 28 68 Rb 0.50000000000000 0.33333333333333 0.50000000000000 85.468 > 28 69 Rb 0.83333333333333 0.33333333333333 0.50000000000000 85.468 > 28 70 Rb 0.16666666666667 0.66666666666667 0.50000000000000 85.468 > 28 71 Rb 0.50000000000000 0.66666666666667 0.50000000000000 85.468 > 28 72 Rb 0.83333333333333 0.66666666666667 0.50000000000000 85.468 > 28 73 I 0.00000000000000 0.00000000000000 0.35628618507822 126.904 > 73 74 I 0.33333333333333 0.00000000000000 0.35628618507822 126.904 > 73 75 I 0.66666666666667 0.00000000000000 0.35628618507822 126.904 > 73 76 I 0.00000000000000 0.33333333333333 0.35628618507822 126.904 > 73 77 I 0.33333333333333 0.33333333333333 0.35628618507822 126.904 > 73 78 I 0.66666666666667 0.33333333333333 0.35628618507822 126.904 > 73 79 I 0.00000000000000 0.66666666666667 0.35628618507822 126.904 > 73 80 I 0.33333333333333 0.66666666666667 0.35628618507822 126.904 > 73 81 I 0.66666666666667 0.66666666666667 0.35628618507822 126.904 > 73 82 I 0.16666666666667 0.16666666666667 0.14371381492178 126.904 > 82 83 I 0.50000000000000 0.16666666666667 0.14371381492178 126.904 > 82 84 I 0.83333333333333 0.16666666666667 0.14371381492178 126.904 > 82 85 I 0.16666666666667 0.50000000000000 0.14371381492178 126.904 > 82 86 I 0.50000000000000 0.50000000000000 0.14371381492178 126.904 > 82 87 I 0.83333333333333 0.50000000000000 0.14371381492178 126.904 > 82 88 I 0.16666666666667 0.83333333333333 0.14371381492178 126.904 > 82 89 I 0.50000000000000 0.83333333333333 0.14371381492178 126.904 > 82 90 I 0.83333333333333 0.83333333333333 0.14371381492178 126.904 > 82 91 I 0.16666666666667 0.16666666666667 0.85628618507822 126.904 > 73 92 I 0.50000000000000 0.16666666666667 0.85628618507822 126.904 > 73 93 I 0.83333333333333 0.16666666666667 0.85628618507822 126.904 > 73 94 I 0.16666666666667 0.50000000000000 0.85628618507822 126.904 > 73 95 I 0.50000000000000 0.50000000000000 0.85628618507822 126.904 > 73 96 I 0.83333333333333 0.50000000000000 0.85628618507822 126.904 > 73 97 I 0.16666666666667 0.83333333333333 0.85628618507822 126.904 > 73 98 I 0.50000000000000 0.83333333333333 0.85628618507822 126.904 > 73 99 I 0.83333333333333 0.83333333333333 0.85628618507822 126.904 > 73 100 I 0.00000000000000 0.00000000000000 0.64371381492178 126.904 > 82 101 I 0.33333333333333 0.00000000000000 0.64371381492178 126.904 > 82 102 I 0.66666666666667 0.00000000000000 0.64371381492178 126.904 > 82 103 I 0.00000000000000 0.33333333333333 0.64371381492178 126.904 > 82 104 I 0.33333333333333 0.33333333333333 0.64371381492178 126.904 > 82 105 I 0.66666666666667 0.33333333333333 0.64371381492178 126.904 > 82 106 I 0.00000000000000 0.66666666666667 0.64371381492178 126.904 > 82 107 I 0.33333333333333 0.66666666666667 0.64371381492178 126.904 > 82 108 I 0.66666666666667 0.66666666666667 0.64371381492178 126.904 > 82 109 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 109 110 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 109 111 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 109 112 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 109 113 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 109 114 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 109 115 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 109 116 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 109 117 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 109 118 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 109 119 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 109 120 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 109 121 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 109 122 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 109 123 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 109 124 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 109 125 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 109 126 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1710688 0.0000000 0.0000000 0.0000000 3.1710688 0.0000000 0.0000000 0.0000000 3.1572611 -------------------------- Born effective charges -------------------------- 1 Rb 1.3475141 0.0000000 0.0000000 0.0000000 1.1549121 0.0000000 0.0000000 0.0000000 0.9203758 2 Rb 1.1286542 0.0000000 0.0000000 0.0000000 1.1286542 0.0000000 0.0000000 0.0000000 1.3857809 3 Rb 1.1286542 0.0000000 0.0000000 0.0000000 1.1286542 0.0000000 0.0000000 0.0000000 1.3857809 4 Rb 1.1549121 0.0000000 0.0000000 0.0000000 1.3475141 0.0000000 0.0000000 0.0000000 0.9203758 5 I -1.1951227 0.0000000 0.0000000 0.0000000 -1.1951227 0.0000000 0.0000000 0.0000000 -1.1544513 6 I -1.1951227 0.0000000 0.0000000 0.0000000 -1.1951227 0.0000000 0.0000000 0.0000000 -1.1544513 7 O -2.3694891 0.0000000 0.0000000 0.0000000 -2.3694891 0.0000000 0.0000000 0.0000000 -2.3034109 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 10, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:23:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:23:01]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.777910860000000 2.777910860000000 9.069633874999999 b 2.777910860000000 -2.777910860000000 9.069633874999999 c 2.777910860000000 2.777910860000000 -9.069633874999999 Atomic positions (fractional): 1 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 2 Rb 0.14875160409103 0.14875160409103 0.00000000000000 85.468 3 Rb 0.85124839590897 0.85124839590897 0.00000000000000 85.468 4 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 5 I 0.35628618507822 0.35628618507822 0.00000000000000 126.904 6 I 0.64371381492178 0.64371381492178 0.00000000000000 126.904 7 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.667465159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.667465159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.139267749999998 Atomic positions (fractional): 1 Rb 0.16666666666667 0.00000000000000 0.00000000000000 85.468 > 1 2 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 1 3 Rb 0.83333333333333 0.00000000000000 0.00000000000000 85.468 > 1 4 Rb 0.16666666666667 0.33333333333333 0.00000000000000 85.468 > 1 5 Rb 0.50000000000000 0.33333333333333 0.00000000000000 85.468 > 1 6 Rb 0.83333333333333 0.33333333333333 0.00000000000000 85.468 > 1 7 Rb 0.16666666666667 0.66666666666667 0.00000000000000 85.468 > 1 8 Rb 0.50000000000000 0.66666666666667 0.00000000000000 85.468 > 1 9 Rb 0.83333333333333 0.66666666666667 0.00000000000000 85.468 > 1 10 Rb 0.00000000000000 0.00000000000000 0.14875160409103 85.468 > 10 11 Rb 0.33333333333333 0.00000000000000 0.14875160409103 85.468 > 10 12 Rb 0.66666666666667 0.00000000000000 0.14875160409103 85.468 > 10 13 Rb 0.00000000000000 0.33333333333333 0.14875160409103 85.468 > 10 14 Rb 0.33333333333333 0.33333333333333 0.14875160409103 85.468 > 10 15 Rb 0.66666666666667 0.33333333333333 0.14875160409103 85.468 > 10 16 Rb 0.00000000000000 0.66666666666667 0.14875160409103 85.468 > 10 17 Rb 0.33333333333333 0.66666666666667 0.14875160409103 85.468 > 10 18 Rb 0.66666666666667 0.66666666666667 0.14875160409103 85.468 > 10 19 Rb 0.16666666666667 0.16666666666667 0.35124839590897 85.468 > 19 20 Rb 0.50000000000000 0.16666666666667 0.35124839590897 85.468 > 19 21 Rb 0.83333333333333 0.16666666666667 0.35124839590897 85.468 > 19 22 Rb 0.16666666666667 0.50000000000000 0.35124839590897 85.468 > 19 23 Rb 0.50000000000000 0.50000000000000 0.35124839590897 85.468 > 19 24 Rb 0.83333333333333 0.50000000000000 0.35124839590897 85.468 > 19 25 Rb 0.16666666666667 0.83333333333333 0.35124839590897 85.468 > 19 26 Rb 0.50000000000000 0.83333333333333 0.35124839590897 85.468 > 19 27 Rb 0.83333333333333 0.83333333333333 0.35124839590897 85.468 > 19 28 Rb 0.00000000000000 0.16666666666667 0.00000000000000 85.468 > 28 29 Rb 0.33333333333333 0.16666666666667 0.00000000000000 85.468 > 28 30 Rb 0.66666666666667 0.16666666666667 0.00000000000000 85.468 > 28 31 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 28 32 Rb 0.33333333333333 0.50000000000000 0.00000000000000 85.468 > 28 33 Rb 0.66666666666667 0.50000000000000 0.00000000000000 85.468 > 28 34 Rb 0.00000000000000 0.83333333333333 0.00000000000000 85.468 > 28 35 Rb 0.33333333333333 0.83333333333333 0.00000000000000 85.468 > 28 36 Rb 0.66666666666667 0.83333333333333 0.00000000000000 85.468 > 28 37 Rb 0.00000000000000 0.16666666666667 0.50000000000000 85.468 > 1 38 Rb 0.33333333333333 0.16666666666667 0.50000000000000 85.468 > 1 39 Rb 0.66666666666667 0.16666666666667 0.50000000000000 85.468 > 1 40 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 1 41 Rb 0.33333333333333 0.50000000000000 0.50000000000000 85.468 > 1 42 Rb 0.66666666666667 0.50000000000000 0.50000000000000 85.468 > 1 43 Rb 0.00000000000000 0.83333333333333 0.50000000000000 85.468 > 1 44 Rb 0.33333333333333 0.83333333333333 0.50000000000000 85.468 > 1 45 Rb 0.66666666666667 0.83333333333333 0.50000000000000 85.468 > 1 46 Rb 0.16666666666667 0.16666666666667 0.64875160409103 85.468 > 10 47 Rb 0.50000000000000 0.16666666666667 0.64875160409103 85.468 > 10 48 Rb 0.83333333333333 0.16666666666667 0.64875160409103 85.468 > 10 49 Rb 0.16666666666667 0.50000000000000 0.64875160409103 85.468 > 10 50 Rb 0.50000000000000 0.50000000000000 0.64875160409103 85.468 > 10 51 Rb 0.83333333333333 0.50000000000000 0.64875160409103 85.468 > 10 52 Rb 0.16666666666667 0.83333333333333 0.64875160409103 85.468 > 10 53 Rb 0.50000000000000 0.83333333333333 0.64875160409103 85.468 > 10 54 Rb 0.83333333333333 0.83333333333333 0.64875160409103 85.468 > 10 55 Rb 0.00000000000000 0.00000000000000 0.85124839590897 85.468 > 19 56 Rb 0.33333333333333 0.00000000000000 0.85124839590897 85.468 > 19 57 Rb 0.66666666666667 0.00000000000000 0.85124839590897 85.468 > 19 58 Rb 0.00000000000000 0.33333333333333 0.85124839590897 85.468 > 19 59 Rb 0.33333333333333 0.33333333333333 0.85124839590897 85.468 > 19 60 Rb 0.66666666666667 0.33333333333333 0.85124839590897 85.468 > 19 61 Rb 0.00000000000000 0.66666666666667 0.85124839590897 85.468 > 19 62 Rb 0.33333333333333 0.66666666666667 0.85124839590897 85.468 > 19 63 Rb 0.66666666666667 0.66666666666667 0.85124839590897 85.468 > 19 64 Rb 0.16666666666667 0.00000000000000 0.50000000000000 85.468 > 28 65 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 28 66 Rb 0.83333333333333 0.00000000000000 0.50000000000000 85.468 > 28 67 Rb 0.16666666666667 0.33333333333333 0.50000000000000 85.468 > 28 68 Rb 0.50000000000000 0.33333333333333 0.50000000000000 85.468 > 28 69 Rb 0.83333333333333 0.33333333333333 0.50000000000000 85.468 > 28 70 Rb 0.16666666666667 0.66666666666667 0.50000000000000 85.468 > 28 71 Rb 0.50000000000000 0.66666666666667 0.50000000000000 85.468 > 28 72 Rb 0.83333333333333 0.66666666666667 0.50000000000000 85.468 > 28 73 I 0.00000000000000 0.00000000000000 0.35628618507822 126.904 > 73 74 I 0.33333333333333 0.00000000000000 0.35628618507822 126.904 > 73 75 I 0.66666666666667 0.00000000000000 0.35628618507822 126.904 > 73 76 I 0.00000000000000 0.33333333333333 0.35628618507822 126.904 > 73 77 I 0.33333333333333 0.33333333333333 0.35628618507822 126.904 > 73 78 I 0.66666666666667 0.33333333333333 0.35628618507822 126.904 > 73 79 I 0.00000000000000 0.66666666666667 0.35628618507822 126.904 > 73 80 I 0.33333333333333 0.66666666666667 0.35628618507822 126.904 > 73 81 I 0.66666666666667 0.66666666666667 0.35628618507822 126.904 > 73 82 I 0.16666666666667 0.16666666666667 0.14371381492178 126.904 > 82 83 I 0.50000000000000 0.16666666666667 0.14371381492178 126.904 > 82 84 I 0.83333333333333 0.16666666666667 0.14371381492178 126.904 > 82 85 I 0.16666666666667 0.50000000000000 0.14371381492178 126.904 > 82 86 I 0.50000000000000 0.50000000000000 0.14371381492178 126.904 > 82 87 I 0.83333333333333 0.50000000000000 0.14371381492178 126.904 > 82 88 I 0.16666666666667 0.83333333333333 0.14371381492178 126.904 > 82 89 I 0.50000000000000 0.83333333333333 0.14371381492178 126.904 > 82 90 I 0.83333333333333 0.83333333333333 0.14371381492178 126.904 > 82 91 I 0.16666666666667 0.16666666666667 0.85628618507822 126.904 > 73 92 I 0.50000000000000 0.16666666666667 0.85628618507822 126.904 > 73 93 I 0.83333333333333 0.16666666666667 0.85628618507822 126.904 > 73 94 I 0.16666666666667 0.50000000000000 0.85628618507822 126.904 > 73 95 I 0.50000000000000 0.50000000000000 0.85628618507822 126.904 > 73 96 I 0.83333333333333 0.50000000000000 0.85628618507822 126.904 > 73 97 I 0.16666666666667 0.83333333333333 0.85628618507822 126.904 > 73 98 I 0.50000000000000 0.83333333333333 0.85628618507822 126.904 > 73 99 I 0.83333333333333 0.83333333333333 0.85628618507822 126.904 > 73 100 I 0.00000000000000 0.00000000000000 0.64371381492178 126.904 > 82 101 I 0.33333333333333 0.00000000000000 0.64371381492178 126.904 > 82 102 I 0.66666666666667 0.00000000000000 0.64371381492178 126.904 > 82 103 I 0.00000000000000 0.33333333333333 0.64371381492178 126.904 > 82 104 I 0.33333333333333 0.33333333333333 0.64371381492178 126.904 > 82 105 I 0.66666666666667 0.33333333333333 0.64371381492178 126.904 > 82 106 I 0.00000000000000 0.66666666666667 0.64371381492178 126.904 > 82 107 I 0.33333333333333 0.66666666666667 0.64371381492178 126.904 > 82 108 I 0.66666666666667 0.66666666666667 0.64371381492178 126.904 > 82 109 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 109 110 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 109 111 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 109 112 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 109 113 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 109 114 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 109 115 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 109 116 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 109 117 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 109 118 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 109 119 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 109 120 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 109 121 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 109 122 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 109 123 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 109 124 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 109 125 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 109 126 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1710688 0.0000000 0.0000000 0.0000000 3.1710688 0.0000000 0.0000000 0.0000000 3.1572611 -------------------------- Born effective charges -------------------------- 1 Rb 1.3475141 0.0000000 0.0000000 0.0000000 1.1549121 0.0000000 0.0000000 0.0000000 0.9203758 2 Rb 1.1286542 0.0000000 0.0000000 0.0000000 1.1286542 0.0000000 0.0000000 0.0000000 1.3857809 3 Rb 1.1286542 0.0000000 0.0000000 0.0000000 1.1286542 0.0000000 0.0000000 0.0000000 1.3857809 4 Rb 1.1549121 0.0000000 0.0000000 0.0000000 1.3475141 0.0000000 0.0000000 0.0000000 0.9203758 5 I -1.1951227 0.0000000 0.0000000 0.0000000 -1.1951227 0.0000000 0.0000000 0.0000000 -1.1544513 6 I -1.1951227 0.0000000 0.0000000 0.0000000 -1.1951227 0.0000000 0.0000000 0.0000000 -1.1544513 7 O -2.3694891 0.0000000 0.0000000 0.0000000 -2.3694891 0.0000000 0.0000000 0.0000000 -2.3034109 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) 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: [ 3 9 18 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 3 3 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: 0.63, Number of G-points: 295, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 60 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 1.086 ( 0.000 0.000 0.000) 0.000 1.086 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.491 ( 0.000 0.000 0.000) 0.000 1.491 ( 0.000 0.000 0.000) 0.000 1.543 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.739 ( 0.000 0.000 0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.682 ( 0.000 0.000 0.000) 0.000 2.969 ( 0.000 0.000 0.000) 0.000 5.766 ( 0.000 0.000 0.000) 0.000 5.766 ( 0.000 0.000 0.000) 0.000 7.454 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 8.428 0.000 4.907) 9.753 0.743 ( 9.756 0.000 1.417) 9.859 1.131 ( -3.356 0.000 0.863) 3.465 1.133 ( -5.008 0.000 1.841) 5.335 1.158 ( 2.107 -0.000 -0.210) 2.118 1.253 ( 11.619 -0.000 0.397) 11.626 1.312 ( 3.228 0.000 0.940) 3.362 1.402 ( 2.937 0.000 2.311) 3.737 1.416 ( -1.690 -0.000 -0.377) 1.732 1.588 ( -1.144 -0.000 -3.670) 3.844 1.727 ( 3.049 -0.000 0.210) 3.056 1.733 ( -1.309 -0.000 -1.008) 1.652 2.050 ( 6.912 -0.000 -3.405) 7.705 2.244 ( 0.781 -0.000 -1.060) 1.316 2.481 ( -4.873 -0.000 -1.795) 5.193 2.623 ( -4.141 0.000 2.689) 4.938 2.624 ( -1.263 0.000 0.390) 1.321 3.525 ( 10.773 -0.000 -0.000) 10.773 5.892 ( 3.103 0.000 1.025) 3.268 7.407 ( -0.538 0.000 7.618) 7.637 8.185 ( 20.041 -0.000 -2.737) 20.227 ======================= Grid point 3 (3/60) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 6.862 6.862 0.000) 9.704 0.459 ( 10.269 10.269 0.000) 14.522 0.665 ( 14.570 14.570 0.000) 20.606 1.120 ( 1.622 1.622 0.000) 2.294 1.156 ( 2.947 2.947 0.000) 4.168 1.216 ( 0.398 0.398 0.000) 0.563 1.315 ( -4.770 -4.770 0.000) 6.746 1.358 ( 2.864 2.864 0.000) 4.050 1.471 ( -0.932 -0.932 0.000) 1.318 1.601 ( -0.551 -0.551 0.000) 0.779 1.674 ( -2.009 -2.009 0.000) 2.841 1.718 ( 4.766 4.766 0.000) 6.740 1.921 ( 0.236 0.236 0.000) 0.334 2.039 ( 5.856 5.856 0.000) 8.282 2.645 ( -1.828 -1.828 0.000) 2.585 2.739 ( -4.322 -4.322 0.000) 6.112 2.763 ( 3.066 3.066 0.000) 4.336 3.140 ( 5.791 5.791 0.000) 8.190 6.021 ( 13.100 13.100 0.000) 18.526 7.386 ( 5.947 5.947 0.000) 8.411 7.402 ( -1.777 -1.777 0.000) 2.513 ======================= Grid point 4 (4/60) ======================= q-point: ( 0.00 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 5.429 -0.518 0.732) 5.503 0.973 ( 5.804 3.600 0.520) 6.849 1.015 ( -2.476 -2.349 0.638) 3.471 1.103 ( -4.035 5.087 0.485) 6.511 1.214 ( 0.954 1.922 -0.504) 2.204 1.315 ( -0.159 -0.981 -1.454) 1.761 1.370 ( -0.802 -1.229 0.207) 1.482 1.413 ( 3.667 -1.266 0.920) 3.987 1.476 ( 2.776 -1.198 2.847) 4.153 1.556 ( 0.133 -1.202 -2.305) 2.603 1.711 ( 0.029 -2.505 -0.911) 2.665 1.756 ( -1.374 2.252 0.285) 2.653 2.178 ( 2.103 3.453 -1.979) 4.502 2.252 ( 2.260 -0.632 2.269) 3.264 2.379 ( -4.314 -1.511 -2.487) 5.204 2.544 ( -1.471 -1.567 1.241) 2.482 2.701 ( -0.818 6.380 0.052) 6.432 3.654 ( 3.703 -0.293 -0.019) 3.715 6.291 ( 1.234 32.222 0.178) 32.246 7.437 ( 1.531 2.369 2.322) 3.654 8.455 ( 8.326 -2.425 -0.497) 8.686 ======================= Grid point 5 (5/60) ======================= q-point: ( 0.00 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -5.910 1.784 -10.756) 12.402 0.664 ( -8.445 9.610 -2.177) 12.977 0.993 ( -14.074 4.160 -1.345) 14.737 1.137 ( -1.366 1.242 1.150) 2.175 1.195 ( 3.033 -0.912 0.396) 3.191 1.230 ( 2.437 0.471 -1.173) 2.746 1.244 ( -4.159 1.423 -1.084) 4.528 1.373 ( -1.504 2.664 1.047) 3.233 1.448 ( 1.451 -0.199 -0.391) 1.516 1.591 ( 1.249 -1.519 3.632) 4.130 1.631 ( -2.729 -3.424 0.702) 4.434 1.788 ( -1.369 4.590 0.748) 4.848 1.931 ( -5.655 1.559 2.303) 6.302 2.156 ( -5.834 0.520 4.117) 7.160 2.564 ( 4.493 -2.023 0.417) 4.945 2.704 ( 5.414 -1.851 -4.351) 7.188 2.768 ( 1.475 6.629 0.289) 6.797 3.285 ( -12.039 2.712 1.934) 12.492 6.180 ( -4.484 30.648 -0.042) 30.975 7.301 ( -19.469 1.957 4.048) 19.982 7.794 ( -4.099 -6.419 -6.456) 9.984 ======================= Grid point 6 (6/60) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 6.687 6.687 0.000) 9.457 0.812 ( 7.289 7.289 0.000) 10.308 1.118 ( 7.966 7.966 0.000) 11.266 1.126 ( -3.720 -3.720 0.000) 5.260 1.217 ( 2.074 2.074 0.000) 2.933 1.227 ( 0.214 0.214 0.000) 0.302 1.269 ( 2.207 2.207 0.000) 3.121 1.425 ( -1.248 -1.248 0.000) 1.766 1.466 ( 1.729 1.729 0.000) 2.446 1.554 ( -1.924 -1.924 0.000) 2.721 1.606 ( -1.283 -1.283 0.000) 1.814 1.893 ( 3.854 3.854 0.000) 5.450 1.948 ( 1.076 1.076 0.000) 1.522 2.261 ( 4.234 4.234 0.000) 5.987 2.535 ( -3.647 -3.647 0.000) 5.158 2.594 ( -2.732 -2.732 0.000) 3.863 2.817 ( -0.960 -0.960 0.000) 1.357 3.437 ( 9.005 9.005 0.000) 12.735 6.788 ( 23.661 23.661 0.000) 33.461 7.390 ( 1.678 1.678 0.000) 2.373 7.717 ( 9.953 9.953 0.000) 14.075 ======================= Grid point 7 (7/60) ======================= q-point: ( 0.00 -0.67 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -2.685 0.329 -0.790) 2.819 0.954 ( 2.806 -3.656 -0.207) 4.613 1.045 ( -1.811 2.075 -0.351) 2.776 1.210 ( -0.230 2.960 -0.081) 2.970 1.249 ( -0.560 4.350 1.282) 4.570 1.274 ( -1.129 -1.122 0.380) 1.636 1.365 ( 1.814 -0.188 -1.248) 2.209 1.397 ( -1.261 -2.048 -1.045) 2.622 1.450 ( 0.594 -2.481 0.382) 2.579 1.528 ( -0.820 -1.316 -0.120) 1.555 1.605 ( -1.041 -5.199 0.247) 5.308 1.839 ( 0.477 6.066 1.147) 6.192 2.194 ( -5.791 -2.108 -0.879) 6.226 2.271 ( -2.258 3.002 2.449) 4.484 2.313 ( 4.540 -2.435 0.681) 5.197 2.522 ( 2.336 -1.609 -0.858) 2.963 2.747 ( 0.928 -2.472 -0.048) 2.641 3.733 ( -3.506 8.221 0.129) 8.939 7.072 ( -1.249 42.191 0.321) 42.211 7.531 ( 1.795 2.530 -1.665) 3.521 8.385 ( -10.600 -2.658 0.845) 10.961 ======================= Grid point 9 (8/60) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 4.005 4.005 0.000) 5.664 0.987 ( -2.904 -2.904 0.000) 4.107 1.022 ( 2.935 2.935 0.000) 4.150 1.247 ( 0.902 0.902 0.000) 1.275 1.296 ( -1.015 -1.015 0.000) 1.435 1.300 ( 1.663 1.663 0.000) 2.352 1.317 ( 2.337 2.337 0.000) 3.305 1.398 ( 0.274 0.274 0.000) 0.387 1.455 ( -2.581 -2.581 0.000) 3.650 1.474 ( -0.809 -0.809 0.000) 1.144 1.561 ( -1.415 -1.415 0.000) 2.002 1.996 ( 1.222 1.222 0.000) 1.728 2.016 ( 2.194 2.194 0.000) 3.103 2.362 ( 1.204 1.204 0.000) 1.702 2.363 ( -4.676 -4.676 0.000) 6.612 2.518 ( -1.203 -1.203 0.000) 1.702 2.708 ( -3.805 -3.805 0.000) 5.381 3.803 ( 8.314 8.314 0.000) 11.758 7.511 ( 3.537 3.537 0.000) 5.003 7.723 ( 20.707 20.707 0.000) 29.284 8.107 ( 8.597 8.597 0.000) 12.158 ======================= Grid point 10 (9/60) ======================= q-point: ( 0.00 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -1.889 1.889 -2.190) 3.455 0.943 ( 2.818 -2.818 1.379) 4.216 1.046 ( -1.984 1.984 -0.948) 2.961 1.206 ( -1.060 1.060 1.464) 2.096 1.243 ( -1.411 1.411 1.300) 2.381 1.322 ( -1.849 1.849 -0.605) 2.684 1.351 ( -0.232 0.232 -1.474) 1.510 1.408 ( 1.164 -1.164 -1.502) 2.229 1.455 ( 0.656 -0.656 2.812) 2.961 1.472 ( 2.295 -2.295 -0.530) 3.289 1.517 ( -0.121 0.121 -0.092) 0.195 1.999 ( -2.163 2.163 0.553) 3.108 2.007 ( -1.258 1.258 0.739) 1.926 2.283 ( -3.855 3.855 3.895) 6.700 2.338 ( 4.179 -4.179 0.297) 5.918 2.545 ( 2.894 -2.894 -1.456) 4.344 2.705 ( 3.817 -3.817 0.088) 5.399 3.792 ( -8.718 8.718 0.337) 12.333 7.575 ( -0.572 0.572 -2.460) 2.590 7.699 ( -20.478 20.478 0.777) 28.971 8.050 ( -10.323 10.323 2.238) 14.770 ======================= Grid point 12 (10/60) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 0.817 0.817 0.000) 1.155 0.904 ( -1.130 -1.130 0.000) 1.598 1.065 ( -0.058 -0.058 0.000) 0.082 1.248 ( -0.782 -0.782 0.000) 1.107 1.263 ( -0.304 -0.304 0.000) 0.430 1.342 ( 0.467 0.467 0.000) 0.660 1.350 ( -0.040 -0.040 0.000) 0.057 1.402 ( 0.024 0.024 0.000) 0.034 1.417 ( 0.373 0.373 0.000) 0.527 1.448 ( -0.059 -0.059 0.000) 0.083 1.492 ( -1.629 -1.629 0.000) 2.304 2.045 ( 1.223 1.223 0.000) 1.729 2.070 ( 0.621 0.621 0.000) 0.878 2.194 ( -3.166 -3.166 0.000) 4.478 2.380 ( -0.035 -0.035 0.000) 0.050 2.493 ( -0.178 -0.178 0.000) 0.251 2.575 ( -2.109 -2.109 0.000) 2.983 4.041 ( 3.163 3.163 0.000) 4.473 7.617 ( 1.411 1.411 0.000) 1.995 8.311 ( 7.753 7.753 0.000) 10.964 8.348 ( 3.103 3.103 0.000) 4.388 ======================= Grid point 27 (11/60) ======================= q-point: ( 0.06 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.177 ( -9.861 0.000 0.000) 9.861 0.260 ( -12.785 0.000 0.000) 12.785 0.519 ( -23.318 0.000 0.000) 23.318 1.095 ( -0.923 0.000 0.000) 0.923 1.131 ( -4.137 0.000 0.000) 4.137 1.198 ( 0.711 -0.000 -0.000) 0.711 1.316 ( -1.925 0.000 0.000) 1.925 1.372 ( 6.900 -0.000 -0.000) 6.900 1.481 ( 0.935 -0.000 -0.000) 0.935 1.623 ( -1.344 0.000 0.000) 1.344 1.658 ( -6.231 0.000 0.000) 6.231 1.704 ( 2.255 -0.000 -0.000) 2.255 1.921 ( -0.470 0.000 0.000) 0.470 2.017 ( -10.182 0.000 0.000) 10.182 2.664 ( 1.753 -0.000 -0.000) 1.753 2.670 ( 0.802 -0.000 -0.000) 0.802 2.789 ( 6.668 -0.000 -0.000) 6.668 3.084 ( -8.325 0.000 0.000) 8.325 5.781 ( -1.409 0.000 0.000) 1.409 7.412 ( -14.099 0.000 0.000) 14.099 7.422 ( 2.921 -0.000 -0.000) 2.921 ======================= Grid point 28 (12/60) ======================= q-point: ( 0.06 0.28 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 11.295 0.000 2.361) 11.539 0.532 ( 6.393 0.000 11.836) 13.452 0.955 ( 16.952 0.000 2.712) 17.168 1.116 ( 1.913 -0.000 -0.577) 1.998 1.182 ( -1.795 0.000 0.918) 2.016 1.230 ( 5.070 0.000 0.642) 5.110 1.246 ( -5.781 0.000 0.993) 5.866 1.350 ( 2.615 -0.000 -0.258) 2.628 1.448 ( -1.461 -0.000 -0.686) 1.614 1.612 ( -1.244 -0.000 -4.506) 4.675 1.666 ( 2.762 -0.000 0.165) 2.767 1.737 ( 1.560 -0.000 -1.114) 1.917 1.908 ( 6.713 -0.000 -4.461) 8.060 2.178 ( 5.568 -0.000 -4.216) 6.984 2.584 ( -4.903 0.000 -0.199) 4.907 2.650 ( -1.196 0.000 0.257) 1.224 2.724 ( -5.975 0.000 4.312) 7.368 3.274 ( 13.476 -0.000 -1.183) 13.528 5.828 ( 3.068 0.000 0.595) 3.125 7.285 ( 20.820 -0.000 -4.520) 21.305 7.877 ( 1.477 0.000 6.496) 6.662 ======================= Grid point 29 (13/60) ======================= q-point: ( 0.06 -0.39 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( -5.612 -0.000 -0.607) 5.645 0.919 ( -7.793 0.000 -0.443) 7.805 1.047 ( 2.567 -0.000 -1.407) 2.927 1.047 ( 5.015 -0.000 -0.395) 5.031 1.192 ( -1.066 0.000 0.033) 1.067 1.326 ( 0.012 0.000 1.359) 1.359 1.387 ( 0.964 0.000 0.125) 0.972 1.425 ( -3.694 -0.000 -1.652) 4.047 1.488 ( -4.436 -0.000 -2.434) 5.060 1.569 ( 0.269 0.000 2.954) 2.966 1.699 ( 1.895 -0.000 -0.106) 1.898 1.775 ( -1.433 0.000 -0.093) 1.436 2.133 ( 0.524 0.000 2.511) 2.565 2.262 ( -3.664 -0.000 -2.552) 4.465 2.395 ( 4.129 0.000 3.007) 5.107 2.563 ( 1.596 -0.000 -1.603) 2.262 2.606 ( 0.448 -0.000 -0.185) 0.485 3.678 ( -4.029 0.000 -0.067) 4.030 5.942 ( -1.679 -0.000 -0.500) 1.752 7.412 ( -1.630 -0.000 -2.743) 3.191 8.482 ( -7.915 0.000 0.455) 7.928 ======================= Grid point 31 (14/60) ======================= q-point: ( 0.06 0.28 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 7.706 0.552 4.635) 9.010 0.830 ( 7.962 6.711 1.368) 10.502 1.094 ( -4.347 -2.677 0.341) 5.116 1.175 ( -1.149 2.889 0.841) 3.221 1.179 ( 0.954 1.937 -0.722) 2.277 1.260 ( 8.809 0.782 -0.490) 8.857 1.310 ( 2.721 0.021 0.959) 2.885 1.389 ( -0.176 -0.257 0.962) 1.011 1.429 ( 0.468 0.354 1.893) 1.982 1.568 ( -0.994 -1.572 -3.033) 3.558 1.688 ( 2.313 -3.431 -1.214) 4.313 1.783 ( -1.154 4.042 -0.638) 4.251 2.064 ( 7.008 0.850 -1.409) 7.198 2.237 ( 1.813 0.725 -2.053) 2.833 2.467 ( -4.741 -1.362 -1.686) 5.213 2.605 ( -4.247 -1.589 2.751) 5.304 2.730 ( -1.935 6.674 -0.078) 6.949 3.514 ( 9.874 0.713 -0.335) 9.905 6.250 ( 2.789 32.809 0.284) 32.928 7.426 ( 0.064 1.804 6.608) 6.850 8.140 ( 21.441 -3.886 -2.491) 21.933 ======================= Grid point 33 (15/60) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 3.343 10.280 0.000) 10.810 0.642 ( 9.659 8.889 -0.000) 13.126 0.977 ( 5.293 14.775 0.000) 15.694 1.149 ( 2.003 1.161 -0.000) 2.316 1.206 ( 2.081 -1.206 -0.000) 2.405 1.210 ( -2.150 -4.935 -0.000) 5.383 1.239 ( 0.843 4.456 0.000) 4.535 1.384 ( 3.579 -0.131 -0.000) 3.581 1.446 ( -0.829 -1.511 -0.000) 1.723 1.619 ( -2.717 0.228 0.000) 2.727 1.652 ( -2.632 1.233 0.000) 2.907 1.794 ( 4.349 1.625 -0.000) 4.643 1.956 ( -0.580 4.132 0.000) 4.172 2.185 ( 1.627 6.401 0.000) 6.605 2.593 ( -2.040 -3.323 -0.000) 3.899 2.637 ( -1.455 -5.201 -0.000) 5.401 2.771 ( 6.348 -1.400 -0.000) 6.501 3.308 ( 3.059 10.386 0.000) 10.827 6.180 ( 30.788 4.424 -0.000) 31.104 7.366 ( 0.750 -1.378 -0.000) 1.569 7.705 ( -5.296 22.618 0.000) 23.230 ======================= Grid point 34 (16/60) ======================= q-point: ( 0.06 0.28 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 4.642 0.110 1.084) 4.768 0.959 ( -3.184 -2.519 -0.630) 4.109 1.036 ( 2.693 2.273 0.518) 3.562 1.212 ( -0.469 4.177 -0.117) 4.205 1.260 ( 0.365 2.332 -0.050) 2.361 1.297 ( -0.902 0.063 -1.852) 2.061 1.349 ( -1.133 -0.665 0.304) 1.349 1.382 ( 2.761 -1.649 0.413) 3.242 1.443 ( 0.606 -2.005 1.402) 2.520 1.529 ( 0.252 -1.259 -0.296) 1.317 1.618 ( -0.019 -5.252 -1.087) 5.363 1.851 ( -1.485 5.689 -0.034) 5.879 2.183 ( 6.010 -2.740 0.330) 6.614 2.290 ( -2.173 3.248 -0.211) 3.914 2.338 ( -3.648 -2.005 -1.151) 4.319 2.510 ( -1.253 -1.609 0.125) 2.043 2.746 ( -0.867 -2.418 0.035) 2.568 3.736 ( 3.201 8.264 -0.152) 8.863 7.079 ( 0.632 42.587 -0.344) 42.593 7.500 ( 1.334 3.664 1.382) 4.137 8.400 ( 9.053 -2.689 -0.591) 9.463 ======================= Grid point 35 (17/60) ======================= q-point: ( 0.06 -0.39 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -4.366 4.366 -7.465) 9.688 0.831 ( -6.982 6.982 -1.961) 10.067 1.108 ( 3.546 -3.546 1.532) 5.243 1.115 ( -7.193 7.193 0.483) 10.184 1.196 ( -1.361 1.361 1.830) 2.656 1.247 ( -0.607 0.607 -1.509) 1.736 1.283 ( -2.218 2.218 -1.508) 3.480 1.432 ( 0.062 -0.062 -0.803) 0.808 1.445 ( -1.249 1.249 1.729) 2.471 1.558 ( 1.919 -1.919 -0.435) 2.749 1.567 ( 1.112 -1.112 3.515) 3.851 1.890 ( -3.775 3.775 0.302) 5.347 1.950 ( -1.804 1.804 0.148) 2.556 2.218 ( -4.363 4.363 4.942) 7.905 2.506 ( 3.640 -3.640 0.912) 5.228 2.647 ( 3.729 -3.729 -3.521) 6.341 2.817 ( 0.993 -0.993 -0.008) 1.405 3.419 ( -9.673 9.673 1.606) 13.773 6.790 ( -23.392 23.392 -0.193) 33.082 7.392 ( -6.995 6.995 -0.488) 9.904 7.735 ( -4.655 4.655 -1.488) 6.749 ======================= Grid point 36 (18/60) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 2.928 7.604 0.000) 8.148 0.941 ( 5.254 5.631 0.000) 7.701 1.045 ( -2.755 -4.155 -0.000) 4.986 1.221 ( 2.070 -0.195 -0.000) 2.079 1.252 ( 2.871 1.416 -0.000) 3.201 1.275 ( 1.720 6.709 0.000) 6.926 1.313 ( -0.544 1.617 0.000) 1.707 1.402 ( -0.564 -0.597 -0.000) 0.822 1.411 ( 3.134 -4.176 -0.000) 5.222 1.550 ( -3.050 -0.841 0.000) 3.164 1.619 ( -4.530 1.863 0.000) 4.898 1.888 ( 5.799 -1.898 -0.000) 6.101 2.050 ( -1.850 6.580 0.000) 6.835 2.313 ( 3.453 0.661 -0.000) 3.515 2.450 ( -3.913 -4.778 -0.000) 6.175 2.540 ( -0.849 -2.321 -0.000) 2.472 2.778 ( -1.966 -2.189 -0.000) 2.942 3.620 ( 8.698 8.272 -0.000) 12.003 7.042 ( 41.530 4.769 -0.000) 41.803 7.432 ( 4.058 2.477 -0.000) 4.754 8.084 ( -2.881 21.537 0.000) 21.728 ======================= Grid point 37 (19/60) ======================= q-point: ( 0.06 -0.72 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( -1.903 0.744 -0.890) 2.229 0.897 ( 1.733 -2.024 0.716) 2.759 1.068 ( -0.407 0.292 -0.208) 0.542 1.232 ( -1.584 0.388 0.893) 1.860 1.261 ( -0.323 -0.181 0.371) 0.524 1.337 ( 0.070 1.907 -0.895) 2.108 1.363 ( 0.069 -1.172 -0.744) 1.390 1.375 ( 0.952 1.919 -0.521) 2.205 1.404 ( 1.457 -1.465 -0.458) 2.117 1.495 ( -1.385 -3.030 1.406) 3.616 1.522 ( -0.183 -1.809 0.305) 1.844 1.959 ( 1.075 5.660 0.525) 5.785 2.118 ( -4.439 -4.054 -0.145) 6.013 2.256 ( 3.465 -3.070 0.513) 4.658 2.345 ( -2.230 3.182 2.489) 4.615 2.493 ( 1.807 -1.240 -1.576) 2.699 2.653 ( 1.277 -5.364 0.015) 5.514 3.917 ( -3.356 8.588 0.105) 9.221 7.583 ( -0.058 2.513 -0.634) 2.592 7.849 ( -1.693 32.835 0.514) 32.883 8.345 ( -10.680 -1.273 0.633) 10.775 ======================= Grid point 39 (20/60) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 0.852 3.138 0.000) 3.252 0.931 ( -1.555 -2.694 -0.000) 3.110 1.061 ( 0.663 1.082 0.000) 1.269 1.263 ( -0.560 -1.975 -0.000) 2.053 1.263 ( 0.594 0.568 -0.000) 0.822 1.335 ( 0.199 1.751 0.000) 1.762 1.351 ( 0.518 0.287 -0.000) 0.593 1.381 ( 1.428 -1.891 -0.000) 2.370 1.412 ( 0.195 0.986 0.000) 1.005 1.476 ( -2.673 -0.365 0.000) 2.698 1.542 ( -3.565 -1.041 0.000) 3.714 1.962 ( 5.332 -1.545 -0.000) 5.551 2.114 ( -3.365 4.460 0.000) 5.587 2.268 ( -3.851 -4.509 -0.000) 5.930 2.359 ( 2.247 -1.326 -0.000) 2.609 2.500 ( -0.524 -0.375 0.000) 0.644 2.654 ( -5.293 -1.366 0.000) 5.467 3.921 ( 8.485 3.000 -0.000) 9.000 7.566 ( 3.520 1.891 -0.000) 3.996 7.865 ( 32.798 0.356 -0.000) 32.800 8.362 ( -1.631 8.883 0.000) 9.031 ======================= Grid point 42 (21/60) ======================= q-point: ( 0.06 0.94 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -0.806 0.806 0.000) 1.139 0.885 ( 0.784 -0.784 -0.000) 1.108 1.066 ( -0.273 0.273 0.000) 0.386 1.234 ( 0.614 -0.614 -0.000) 0.868 1.258 ( 0.129 -0.129 -0.000) 0.183 1.353 ( -0.667 0.667 0.000) 0.944 1.354 ( -0.443 0.443 0.000) 0.626 1.402 ( 0.216 -0.216 -0.000) 0.306 1.427 ( -0.570 0.570 0.000) 0.807 1.460 ( -0.763 0.763 0.000) 1.079 1.461 ( 0.882 -0.882 -0.000) 1.248 2.053 ( 0.788 -0.788 -0.000) 1.115 2.057 ( 1.481 -1.481 -0.000) 2.094 2.189 ( -2.624 2.624 0.000) 3.711 2.365 ( 1.443 -1.443 -0.000) 2.040 2.496 ( -0.556 0.556 0.000) 0.786 2.574 ( -2.021 2.021 0.000) 2.859 4.040 ( 3.322 -3.322 -0.000) 4.699 7.621 ( 0.875 -0.875 -0.000) 1.238 8.295 ( 8.342 -8.342 -0.000) 11.798 8.345 ( 4.304 -4.304 -0.000) 6.086 ======================= Grid point 45 (22/60) ======================= q-point: ( 0.06 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -0.195 -3.173 0.604) 3.236 0.983 ( 3.589 -4.903 0.438) 6.092 1.036 ( -3.420 3.616 1.466) 5.189 1.108 ( 4.679 4.672 -0.025) 6.612 1.207 ( 1.282 -1.596 -0.217) 2.058 1.298 ( -1.058 -1.583 -0.292) 1.926 1.374 ( -0.675 0.979 0.281) 1.222 1.436 ( -1.614 -1.820 1.241) 2.731 1.490 ( -1.351 0.288 -1.863) 2.319 1.554 ( -0.922 -1.809 2.870) 3.515 1.699 ( -2.042 -0.969 -0.371) 2.290 1.741 ( 1.370 0.075 -1.891) 2.336 2.137 ( 4.889 -4.114 -2.117) 6.731 2.283 ( -1.757 -5.217 0.415) 5.521 2.354 ( -1.547 5.873 0.291) 6.081 2.554 ( -1.441 2.438 -0.137) 2.835 2.702 ( 6.323 0.928 0.087) 6.391 3.653 ( -0.449 -3.767 -0.015) 3.793 6.295 ( 31.678 -0.910 0.185) 31.691 7.489 ( 1.461 3.689 2.879) 4.902 8.440 ( -2.417 -10.030 -0.964) 10.362 ======================= Grid point 48 (23/60) ======================= q-point: ( 0.06 0.61 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 0.950 -2.609 3.329) 4.335 0.980 ( 4.844 -4.321 1.470) 6.656 1.016 ( -4.491 3.052 -0.600) 5.463 1.184 ( 1.301 -1.889 -1.655) 2.828 1.217 ( 0.759 -3.838 -0.988) 4.035 1.272 ( 3.257 0.469 -0.343) 3.309 1.346 ( -0.055 -2.158 1.537) 2.650 1.408 ( 0.699 1.530 0.153) 1.689 1.467 ( -1.693 0.971 1.036) 2.210 1.510 ( -0.134 -0.617 0.060) 0.634 1.573 ( -5.248 -1.904 -0.213) 5.587 1.867 ( 6.859 1.958 -1.863) 7.372 2.062 ( -1.903 -7.145 0.249) 7.398 2.197 ( 4.160 -4.638 -5.486) 8.301 2.416 ( -3.481 5.126 0.381) 6.208 2.597 ( -2.316 4.918 1.220) 5.572 2.779 ( -2.129 2.079 0.049) 2.976 3.602 ( 8.803 -9.249 -0.506) 12.779 7.022 ( 40.690 -4.449 -0.562) 40.936 7.571 ( -0.031 1.612 5.363) 5.600 8.009 ( -2.236 -24.551 -3.378) 24.883 ======================= Grid point 53 (24/60) ======================= q-point: ( 0.06 0.28 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 3.178 -3.178 15.390) 16.033 0.490 ( 9.930 -9.930 2.998) 14.360 0.703 ( 12.608 -12.608 4.323) 18.347 1.106 ( 1.484 -1.484 -1.389) 2.516 1.161 ( 3.425 -3.425 0.893) 4.926 1.222 ( 0.305 -0.305 0.682) 0.807 1.308 ( -4.560 4.560 -0.761) 6.494 1.322 ( 3.208 -3.208 -2.862) 5.364 1.471 ( -0.590 0.590 -0.073) 0.837 1.604 ( -0.451 0.451 0.247) 0.684 1.618 ( -1.276 1.276 -4.751) 5.082 1.716 ( 4.807 -4.807 -0.194) 6.802 1.837 ( 4.750 -4.750 -5.217) 8.505 2.066 ( 1.103 -1.103 -2.318) 2.794 2.634 ( -2.445 2.445 0.209) 3.464 2.763 ( 3.120 -3.120 0.020) 4.412 2.803 ( -3.544 3.544 4.654) 6.840 3.079 ( 6.847 -6.847 -4.137) 10.529 6.022 ( 13.395 -13.395 0.146) 18.944 6.785 ( 23.153 -23.153 -23.104) 40.074 7.951 ( -14.474 14.474 19.101) 27.997 ======================= Grid point 55 (25/60) ======================= q-point: ( 0.11 -0.11 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( -11.766 0.000 0.000) 11.766 0.507 ( -11.808 0.000 0.000) 11.808 0.925 ( -17.629 0.000 0.000) 17.629 1.122 ( -1.701 0.000 0.000) 1.701 1.173 ( 1.854 -0.000 -0.000) 1.854 1.230 ( -4.684 0.000 0.000) 4.684 1.238 ( 5.865 -0.000 -0.000) 5.865 1.353 ( -1.449 0.000 0.000) 1.449 1.455 ( 1.625 -0.000 -0.000) 1.625 1.662 ( 1.925 -0.000 -0.000) 1.925 1.664 ( -2.702 0.000 0.000) 2.702 1.746 ( -1.905 0.000 0.000) 1.905 1.962 ( -4.315 0.000 0.000) 4.315 2.201 ( -6.347 0.000 0.000) 6.347 2.614 ( 3.183 -0.000 -0.000) 3.183 2.648 ( 1.337 -0.000 -0.000) 1.337 2.658 ( 6.007 -0.000 -0.000) 6.007 3.290 ( -11.941 0.000 0.000) 11.941 5.822 ( -2.650 0.000 0.000) 2.650 7.359 ( 2.768 -0.000 -0.000) 2.768 7.785 ( -21.633 0.000 0.000) 21.633 ======================= Grid point 56 (26/60) ======================= q-point: ( 0.11 0.22 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( 11.430 0.000 3.720) 12.020 0.426 ( 6.878 0.000 13.990) 15.589 0.588 ( 17.075 0.000 9.774) 19.674 1.085 ( 1.089 -0.000 -0.982) 1.466 1.127 ( 4.590 -0.000 -0.145) 4.592 1.205 ( -0.612 0.000 0.740) 0.960 1.286 ( 3.937 -0.000 -1.994) 4.413 1.369 ( -6.388 0.000 -0.428) 6.402 1.472 ( -0.811 -0.000 -0.987) 1.278 1.623 ( 1.409 -0.000 0.022) 1.409 1.634 ( -0.700 -0.000 -5.335) 5.380 1.655 ( 6.129 -0.000 -0.361) 6.140 1.771 ( 7.949 -0.000 -6.498) 10.267 2.093 ( -0.069 -0.000 -2.900) 2.901 2.659 ( -2.495 0.000 0.464) 2.538 2.669 ( -0.652 0.000 -0.061) 0.655 2.834 ( -1.125 0.000 1.963) 2.262 3.034 ( 7.250 -0.000 -0.377) 7.260 5.777 ( 1.836 -0.000 -0.328) 1.865 6.562 ( 48.262 -0.000 -25.959) 54.800 8.160 ( -26.121 0.000 18.718) 32.135 ======================= Grid point 57 (27/60) ======================= q-point: ( 0.11 0.56 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 3.392 0.000 0.352) 3.411 0.928 ( 6.835 -0.000 0.438) 6.849 1.055 ( -5.719 0.000 0.405) 5.733 1.084 ( -5.042 0.000 2.317) 5.549 1.192 ( 1.161 -0.000 -0.035) 1.162 1.309 ( 1.667 -0.000 -0.309) 1.696 1.384 ( -0.704 -0.000 -0.132) 0.716 1.454 ( 1.898 0.000 1.089) 2.188 1.502 ( -0.069 -0.000 -1.786) 1.788 1.559 ( 3.205 0.000 3.152) 4.496 1.683 ( -0.633 -0.000 -1.980) 2.078 1.776 ( 1.257 -0.000 0.092) 1.261 2.076 ( 3.862 -0.000 -3.052) 4.922 2.301 ( 5.219 0.000 0.592) 5.252 2.370 ( -5.982 0.000 1.023) 6.068 2.570 ( -2.385 -0.000 -0.667) 2.477 2.610 ( -0.791 0.000 0.184) 0.812 3.679 ( 3.916 -0.000 0.059) 3.916 5.952 ( 0.756 0.000 0.499) 0.906 7.475 ( -4.528 0.000 3.430) 5.681 8.467 ( 9.712 -0.000 -1.026) 9.766 ======================= Grid point 62 (28/60) ======================= q-point: ( 0.11 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 5.836 2.135 3.630) 7.196 0.953 ( 5.266 5.068 1.213) 7.408 1.033 ( -3.821 -3.196 -1.070) 5.095 1.216 ( 0.617 1.325 -1.310) 1.962 1.231 ( 2.526 2.656 -0.733) 3.738 1.283 ( 3.770 1.202 -0.479) 3.986 1.318 ( 1.392 0.626 1.183) 1.931 1.400 ( -2.932 0.644 0.290) 3.016 1.433 ( -0.399 1.027 1.834) 2.140 1.536 ( -0.857 -1.664 -1.561) 2.437 1.594 ( 2.355 -5.242 -1.944) 6.067 1.887 ( -1.816 5.971 -0.380) 6.252 2.055 ( 6.566 -1.742 0.458) 6.808 2.288 ( 2.087 3.532 -3.272) 5.248 2.424 ( -4.416 -2.996 -1.525) 5.550 2.566 ( -3.891 -2.177 2.028) 4.898 2.778 ( -2.151 -1.992 0.009) 2.932 3.613 ( 8.643 8.754 -0.613) 12.317 7.035 ( 4.675 41.220 -0.695) 41.490 7.474 ( 1.506 2.873 4.295) 5.382 8.064 ( 22.122 -2.819 -2.184) 22.407 ======================= Grid point 64 (29/60) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.888 10.524 0.000) 10.561 0.816 ( 6.762 8.344 0.000) 10.740 1.093 ( -1.955 -5.003 -0.000) 5.371 1.161 ( 3.341 -2.254 -0.000) 4.030 1.192 ( 2.735 1.688 -0.000) 3.214 1.246 ( 1.162 10.765 0.000) 10.827 1.323 ( -0.517 3.555 0.000) 3.592 1.372 ( 0.591 -0.732 -0.000) 0.941 1.414 ( -0.496 -1.427 -0.000) 1.511 1.599 ( -2.169 -1.184 0.000) 2.471 1.704 ( -2.853 2.447 0.000) 3.759 1.785 ( 4.122 -1.745 -0.000) 4.476 2.077 ( -0.884 7.127 0.000) 7.181 2.249 ( 1.998 -0.121 -0.000) 2.002 2.514 ( -2.321 -4.523 -0.000) 5.084 2.553 ( -0.561 -2.850 -0.000) 2.905 2.732 ( 6.632 -2.096 -0.000) 6.955 3.517 ( 0.993 9.466 0.000) 9.518 6.247 ( 33.425 2.707 -0.000) 33.534 7.362 ( 2.710 1.158 -0.000) 2.947 8.162 ( -4.036 20.703 0.000) 21.093 ======================= Grid point 65 (30/60) ======================= q-point: ( 0.11 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 2.917 0.770 1.089) 3.207 0.918 ( -2.551 -1.614 -1.217) 3.254 1.064 ( 0.889 0.530 0.230) 1.060 1.251 ( 0.768 0.551 -0.949) 1.339 1.267 ( -1.271 -0.552 0.021) 1.386 1.331 ( 1.123 0.730 -0.586) 1.462 1.352 ( 0.374 -0.760 0.444) 0.956 1.370 ( -0.668 2.184 -0.358) 2.312 1.406 ( -1.312 -1.077 -0.194) 1.708 1.506 ( 0.250 -1.683 1.834) 2.502 1.525 ( -0.016 -3.045 -1.533) 3.410 1.964 ( -1.456 5.356 0.038) 5.550 2.115 ( 4.319 -3.542 0.088) 5.586 2.265 ( -3.941 -3.343 -0.366) 5.181 2.371 ( -0.243 2.581 0.368) 2.618 2.483 ( -0.876 -1.126 -0.995) 1.739 2.653 ( -1.344 -5.315 -0.036) 5.483 3.919 ( 3.121 8.522 -0.123) 9.076 7.571 ( 1.313 3.231 0.516) 3.526 7.860 ( 0.787 32.799 -0.500) 32.813 8.357 ( 9.463 -1.541 -0.546) 9.604 ======================= Grid point 67 (31/60) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 0.015 5.466 0.000) 5.466 0.967 ( -2.089 -3.198 -0.000) 3.819 1.030 ( 2.451 3.005 0.000) 3.878 1.213 ( 4.994 -0.180 -0.000) 4.998 1.259 ( 1.201 -1.196 -0.000) 1.695 1.326 ( 0.226 -2.747 -0.000) 2.756 1.337 ( -0.637 1.608 0.000) 1.730 1.395 ( -1.849 3.221 0.000) 3.714 1.412 ( -0.186 1.280 0.000) 1.293 1.533 ( -2.790 -0.479 0.000) 2.831 1.632 ( -5.103 -0.780 0.000) 5.162 1.849 ( 5.808 -1.832 -0.000) 6.090 2.180 ( -2.878 6.315 0.000) 6.940 2.292 ( 4.286 -2.359 -0.000) 4.892 2.345 ( -3.794 -5.673 -0.000) 6.825 2.512 ( -0.664 -0.323 0.000) 0.738 2.746 ( -2.389 -0.845 0.000) 2.534 3.738 ( 8.287 3.038 -0.000) 8.826 7.082 ( 42.799 0.288 -0.000) 42.800 7.486 ( 4.125 2.880 -0.000) 5.031 8.405 ( -2.630 8.343 0.000) 8.747 ======================= Grid point 68 (32/60) ======================= q-point: ( 0.11 -0.78 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 0.884 -0.884 1.124) 1.681 0.873 ( -0.816 0.816 -1.096) 1.592 1.066 ( 0.222 -0.222 -0.037) 0.316 1.240 ( -0.494 0.494 0.677) 0.973 1.258 ( 0.183 -0.183 -0.078) 0.271 1.342 ( 0.214 -0.214 -0.755) 0.813 1.349 ( 0.442 -0.442 -0.443) 0.766 1.369 ( 0.583 -0.583 -2.128) 2.282 1.432 ( 0.450 -0.450 2.160) 2.252 1.449 ( -0.783 0.783 -1.224) 1.651 1.508 ( 0.293 -0.293 1.758) 1.806 2.056 ( -1.262 1.262 -0.182) 1.795 2.058 ( -0.746 0.746 0.429) 1.139 2.194 ( 2.617 -2.617 0.422) 3.726 2.390 ( -1.321 1.321 2.298) 2.962 2.472 ( 0.779 -0.779 -2.151) 2.416 2.574 ( 2.043 -2.043 0.024) 2.890 4.040 ( -3.284 3.284 0.033) 4.644 7.620 ( -1.026 1.026 -0.116) 1.455 8.299 ( -8.195 8.195 0.401) 11.596 8.346 ( -3.990 3.990 0.076) 5.643 ======================= Grid point 70 (33/60) ======================= q-point: (-0.89 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 0.584 -0.315 -0.000) 0.664 0.894 ( -2.150 0.177 0.000) 2.157 1.070 ( 0.189 -0.104 -0.000) 0.216 1.223 ( 0.412 -1.859 -0.000) 1.905 1.258 ( -0.170 -1.034 -0.000) 1.048 1.350 ( 4.729 0.138 -0.000) 4.731 1.368 ( -0.760 1.454 0.000) 1.641 1.372 ( -1.314 0.199 0.000) 1.329 1.436 ( -0.268 1.378 0.000) 1.404 1.469 ( -2.312 -0.346 0.000) 2.338 1.513 ( -3.794 -1.514 0.000) 4.085 1.952 ( 5.957 0.753 -0.000) 6.005 2.119 ( -4.426 -4.856 -0.000) 6.571 2.250 ( -3.092 3.530 0.000) 4.693 2.317 ( 3.425 -2.830 -0.000) 4.443 2.511 ( -0.901 1.631 0.000) 1.863 2.653 ( -5.393 1.233 0.000) 5.532 3.916 ( 8.619 -3.469 -0.000) 9.291 7.589 ( 2.072 0.631 -0.000) 2.166 7.844 ( 32.877 -2.175 -0.000) 32.949 8.338 ( -1.092 -11.322 -0.000) 11.375 ======================= Grid point 77 (34/60) ======================= q-point: ( 0.11 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 0.203 -2.952 3.881) 4.880 0.857 ( 6.680 -7.065 1.327) 9.813 1.112 ( -4.494 3.191 1.621) 5.745 1.161 ( 0.792 -2.656 -0.711) 2.862 1.191 ( 2.324 2.846 0.255) 3.683 1.228 ( 0.190 -5.962 -1.755) 6.217 1.353 ( -0.689 -3.600 2.314) 4.335 1.400 ( -0.100 -0.070 0.211) 0.244 1.495 ( 0.462 -2.144 5.260) 5.699 1.510 ( -0.588 0.318 -2.538) 2.625 1.670 ( -3.698 -2.035 -0.638) 4.269 1.749 ( 3.894 0.604 -3.273) 5.123 2.031 ( 4.127 -6.413 -1.860) 7.849 2.169 ( -1.102 -6.190 -4.291) 7.612 2.472 ( -1.951 5.795 1.426) 6.279 2.636 ( -1.451 5.534 0.698) 5.764 2.732 ( 6.536 1.831 0.215) 6.791 3.508 ( 0.176 -10.437 -0.195) 10.440 6.256 ( 31.653 -2.873 0.348) 31.785 7.576 ( -0.420 3.725 8.589) 9.372 8.072 ( -3.211 -24.699 -4.564) 25.322 ======================= Grid point 80 (35/60) ======================= q-point: ( 0.11 0.56 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 1.009 -1.009 6.485) 6.640 0.874 ( 6.436 -6.436 2.404) 9.415 1.081 ( -3.450 3.450 -1.225) 5.031 1.099 ( 6.319 -6.319 -1.136) 9.009 1.157 ( 0.980 -0.980 -2.087) 2.505 1.272 ( 0.566 -0.566 1.043) 1.315 1.314 ( 1.441 -1.441 1.277) 2.405 1.408 ( 2.058 -2.058 -1.422) 3.239 1.480 ( -0.247 0.247 4.067) 4.082 1.507 ( -0.415 0.415 -2.385) 2.457 1.567 ( -1.913 1.913 0.396) 2.734 1.884 ( 3.611 -3.611 -0.308) 5.117 1.933 ( 2.746 -2.746 -1.807) 4.284 2.092 ( 5.363 -5.363 -7.477) 10.650 2.511 ( -4.203 4.203 0.906) 6.012 2.699 ( -4.680 4.680 2.039) 6.926 2.817 ( -1.061 1.061 0.008) 1.500 3.391 ( 10.589 -10.589 -1.176) 15.022 6.794 ( 22.855 -22.855 0.193) 32.323 7.413 ( 15.148 -15.148 1.541) 21.478 7.754 ( -3.489 3.489 0.414) 4.952 ======================= Grid point 84 (36/60) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -11.621 0.000 0.000) 11.621 0.728 ( -10.250 0.000 0.000) 10.250 1.116 ( 5.530 -0.000 -0.000) 5.530 1.122 ( 3.237 -0.000 -0.000) 3.237 1.160 ( -1.972 0.000 0.000) 1.972 1.233 ( -13.067 0.000 0.000) 13.067 1.330 ( -4.478 0.000 0.000) 4.478 1.370 ( -0.429 0.000 0.000) 0.429 1.420 ( 1.825 -0.000 -0.000) 1.825 1.628 ( 1.454 -0.000 -0.000) 1.454 1.724 ( -3.071 0.000 0.000) 3.071 1.741 ( 1.794 -0.000 -0.000) 1.794 2.086 ( -7.328 0.000 0.000) 7.328 2.241 ( 1.993 -0.000 -0.000) 1.993 2.538 ( 4.362 -0.000 -0.000) 4.362 2.566 ( 3.037 -0.000 -0.000) 3.037 2.621 ( 1.244 -0.000 -0.000) 1.244 3.526 ( -10.538 0.000 0.000) 10.538 5.881 ( -3.128 0.000 0.000) 3.128 7.333 ( -0.566 0.000 0.000) 0.566 8.209 ( -19.088 0.000 0.000) 19.088 ======================= Grid point 85 (37/60) ======================= q-point: ( 0.17 0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.140 ( -0.000 0.000 7.101) 7.101 0.140 ( -0.000 0.000 7.101) 7.101 0.476 ( -0.000 0.000 25.297) 25.297 1.074 ( 0.000 -0.000 -1.162) 1.162 1.074 ( 0.000 -0.000 -1.162) 1.162 1.210 ( -0.000 0.000 0.628) 0.628 1.210 ( -0.000 0.000 0.628) 0.628 1.480 ( 0.000 -0.000 -1.118) 1.118 1.480 ( 0.000 -0.000 -1.118) 1.118 1.541 ( 0.000 -0.000 -0.200) 0.200 1.609 ( 0.000 -0.000 -0.050) 0.050 1.609 ( 0.000 -0.000 -0.050) 0.050 1.679 ( 0.000 -0.000 -5.703) 5.703 2.182 ( 0.000 -0.000 -11.550) 11.550 2.676 ( 0.000 -0.000 -0.226) 0.226 2.676 ( 0.000 -0.000 -0.226) 0.226 2.686 ( -0.000 0.000 0.597) 0.597 3.061 ( -0.000 0.000 8.019) 8.019 5.758 ( 0.000 -0.000 -0.794) 0.794 5.758 ( 0.000 -0.000 -0.794) 0.794 8.616 ( 0.000 -0.000 -3.485) 3.485 ======================= Grid point 86 (38/60) ======================= q-point: ( 0.17 0.50 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 8.794 0.000 1.398) 8.904 0.775 ( 3.113 0.000 3.940) 5.021 1.149 ( -3.594 0.000 0.913) 3.708 1.153 ( 2.367 -0.000 -0.233) 2.379 1.178 ( -2.791 0.000 2.687) 3.874 1.232 ( 6.530 -0.000 -1.333) 6.664 1.370 ( 4.381 0.000 2.726) 5.160 1.408 ( -1.382 -0.000 -0.430) 1.448 1.462 ( 5.361 0.000 5.041) 7.359 1.522 ( -1.000 -0.000 -2.714) 2.892 1.695 ( -0.355 -0.000 -3.448) 3.466 1.731 ( 3.007 -0.000 0.209) 3.014 1.979 ( 6.078 -0.000 -3.733) 7.133 2.187 ( 6.250 -0.000 -3.934) 7.385 2.492 ( -6.087 0.000 1.983) 6.401 2.632 ( -1.300 0.000 0.384) 1.355 2.653 ( -5.664 0.000 0.633) 5.700 3.526 ( 11.009 -0.000 0.108) 11.009 5.913 ( 3.052 0.000 1.024) 3.219 7.581 ( -4.551 0.000 10.039) 11.023 8.109 ( 23.899 -0.000 -5.222) 24.463 ======================= Grid point 94 (39/60) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 3.266 3.266 2.088) 5.069 0.972 ( -2.853 -2.853 -1.489) 4.301 1.029 ( 2.672 2.672 0.714) 3.846 1.234 ( 0.756 0.756 -1.326) 1.704 1.275 ( 0.942 0.942 -1.916) 2.334 1.309 ( 1.857 1.857 0.786) 2.741 1.326 ( 0.260 0.260 1.037) 1.100 1.394 ( -0.737 -0.737 -0.134) 1.051 1.461 ( -2.495 -2.495 0.545) 3.571 1.489 ( 0.214 0.214 0.896) 0.946 1.529 ( -0.919 -0.919 -2.710) 3.005 2.006 ( 1.084 1.084 0.684) 1.678 2.010 ( 2.184 2.184 -0.536) 3.135 2.344 ( -0.810 -0.810 -1.156) 1.627 2.356 ( -1.083 -1.083 -2.057) 2.565 2.520 ( -2.355 -2.355 0.716) 3.406 2.707 ( -3.809 -3.809 -0.088) 5.387 3.799 ( 8.460 8.460 -0.378) 11.970 7.530 ( 2.687 2.687 1.986) 4.288 7.715 ( 20.631 20.631 -0.775) 29.186 8.090 ( 9.033 9.033 -1.781) 12.899 ======================= Grid point 96 (40/60) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -0.695 6.597 0.000) 6.634 0.967 ( 3.724 6.491 0.000) 7.484 1.010 ( -2.019 -2.243 -0.000) 3.018 1.097 ( 5.245 -3.608 -0.000) 6.367 1.220 ( 2.214 0.621 -0.000) 2.299 1.336 ( -0.704 -1.293 -0.000) 1.472 1.362 ( -1.646 0.324 0.000) 1.677 1.414 ( 0.107 1.769 0.000) 1.772 1.437 ( -2.064 5.740 0.000) 6.100 1.582 ( -1.975 -0.246 0.000) 1.990 1.729 ( -4.096 -0.067 0.000) 4.096 1.742 ( 4.461 -2.401 -0.000) 5.066 2.202 ( 4.113 -3.811 -0.000) 5.607 2.223 ( -1.347 7.186 0.000) 7.312 2.412 ( -2.596 -5.680 -0.000) 6.245 2.525 ( -0.554 -0.108 0.000) 0.565 2.700 ( 6.401 -0.818 -0.000) 6.453 3.654 ( -0.206 3.657 0.000) 3.663 6.289 ( 32.499 1.387 -0.000) 32.528 7.415 ( 2.737 4.073 0.000) 4.907 8.459 ( -2.362 7.581 0.000) 7.940 ======================= Grid point 97 (41/60) ======================= q-point: ( 0.17 0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 0.851 0.851 0.996) 1.562 0.892 ( -1.045 -1.045 -1.170) 1.885 1.065 ( -0.116 -0.116 0.046) 0.170 1.253 ( -0.750 -0.750 0.449) 1.152 1.255 ( 0.095 0.095 -0.804) 0.815 1.340 ( 0.295 0.295 -0.816) 0.916 1.342 ( -0.128 -0.128 0.220) 0.285 1.369 ( -0.538 -0.538 -1.803) 1.956 1.421 ( 0.435 0.435 1.597) 1.711 1.467 ( -0.807 -0.807 -1.225) 1.674 1.506 ( -0.180 -0.180 1.652) 1.672 2.050 ( 1.161 1.161 0.432) 1.697 2.066 ( 0.662 0.662 -0.413) 1.024 2.197 ( -2.902 -2.902 0.134) 4.107 2.401 ( 0.312 0.312 1.701) 1.757 2.467 ( -0.334 -0.334 -2.122) 2.174 2.575 ( -2.087 -2.087 -0.024) 2.952 4.041 ( 3.204 3.204 -0.046) 4.531 7.618 ( 1.293 1.293 0.102) 1.832 8.307 ( 7.900 7.900 -0.402) 11.180 8.347 ( 3.390 3.390 -0.062) 4.795 ======================= Grid point 99 (42/60) ======================= q-point: (-0.83 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 0.324 -1.632 -0.000) 1.664 0.959 ( -4.276 2.442 0.000) 4.924 1.048 ( 2.135 -1.245 -0.000) 2.471 1.216 ( 0.368 -2.584 -0.000) 2.610 1.229 ( 6.515 1.813 -0.000) 6.762 1.273 ( -1.043 -2.519 -0.000) 2.726 1.378 ( -0.091 1.942 0.000) 1.944 1.414 ( -2.519 -1.381 0.000) 2.872 1.442 ( -0.498 1.664 0.000) 1.737 1.529 ( -3.448 -0.348 0.000) 3.466 1.604 ( -5.140 -1.403 0.000) 5.328 1.824 ( 6.679 -0.377 -0.000) 6.689 2.214 ( -4.502 -6.515 -0.000) 7.919 2.229 ( 5.285 -3.874 -0.000) 6.553 2.309 ( -2.894 5.593 0.000) 6.298 2.531 ( -1.035 2.367 0.000) 2.583 2.748 ( -2.497 0.967 0.000) 2.677 3.732 ( 8.201 -3.648 -0.000) 8.976 7.069 ( 42.004 -1.530 -0.000) 42.032 7.548 ( 1.851 3.411 0.000) 3.881 8.376 ( -2.558 -11.463 -0.000) 11.745 ======================= Grid point 103 (43/60) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 1.282 -1.282 -0.000) 1.813 0.929 ( -2.822 2.822 0.000) 3.990 1.057 ( 1.486 -1.486 -0.000) 2.102 1.190 ( 1.443 -1.443 -0.000) 2.041 1.231 ( 1.566 -1.566 -0.000) 2.215 1.328 ( 1.777 -1.777 -0.000) 2.513 1.379 ( 1.110 -1.110 -0.000) 1.570 1.393 ( -0.987 0.987 0.000) 1.396 1.459 ( -0.775 0.775 0.000) 1.096 1.477 ( -2.184 2.184 0.000) 3.089 1.507 ( -1.343 1.343 0.000) 1.899 1.993 ( 1.778 -1.778 -0.000) 2.515 1.994 ( 2.151 -2.151 -0.000) 3.042 2.244 ( 4.552 -4.552 -0.000) 6.438 2.336 ( -4.475 4.475 0.000) 6.328 2.560 ( -2.762 2.762 0.000) 3.906 2.704 ( -3.821 3.821 0.000) 5.403 3.789 ( 8.831 -8.831 -0.000) 12.489 7.602 ( -0.856 0.856 0.000) 1.210 7.691 ( 20.402 -20.402 -0.000) 28.853 8.026 ( 11.339 -11.339 -0.000) 16.036 ======================= Grid point 110 (44/60) ======================= q-point: ( 0.17 0.50 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 9.727 -7.589 2.256) 12.542 0.740 ( 0.207 -0.816 8.606) 8.647 1.004 ( 2.545 -12.553 -0.474) 12.817 1.112 ( 0.464 -2.159 -1.342) 2.584 1.192 ( -3.681 3.069 0.016) 4.792 1.243 ( 1.538 1.684 0.156) 2.286 1.292 ( 0.682 -3.153 3.159) 4.514 1.360 ( 1.528 -3.815 0.213) 4.115 1.472 ( 1.527 0.001 2.528) 2.954 1.524 ( -1.108 0.684 -2.401) 2.731 1.626 ( -3.225 -1.897 -0.025) 3.742 1.760 ( 5.660 -0.002 -2.668) 6.257 1.891 ( 3.989 -7.189 -1.607) 8.377 2.033 ( -0.174 -7.175 -8.071) 10.801 2.578 ( -2.403 4.647 1.294) 5.389 2.759 ( 4.012 3.746 0.263) 5.495 2.774 ( 0.715 4.792 2.193) 5.318 3.257 ( 1.669 -13.851 -0.981) 13.986 6.182 ( 30.342 -4.642 0.178) 30.695 7.263 ( 2.358 -37.072 -0.436) 37.149 7.881 ( -6.755 9.459 2.793) 11.954 ======================= Grid point 114 (45/60) ======================= q-point: ( 0.22 -0.22 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -6.685 0.000 0.000) 6.685 0.914 ( -8.275 0.000 0.000) 8.275 1.034 ( 1.234 -0.000 -0.000) 1.234 1.043 ( 4.674 -0.000 -0.000) 4.674 1.193 ( -1.024 0.000 0.000) 1.024 1.344 ( 0.924 -0.000 -0.000) 0.924 1.388 ( 1.084 -0.000 -0.000) 1.084 1.407 ( -3.191 0.000 0.000) 3.191 1.461 ( -6.824 0.000 0.000) 6.824 1.604 ( 0.610 -0.000 -0.000) 0.610 1.692 ( 2.852 -0.000 -0.000) 2.852 1.774 ( -1.521 0.000 0.000) 1.521 2.156 ( 5.558 -0.000 -0.000) 5.558 2.236 ( -7.343 0.000 0.000) 7.343 2.439 ( 5.457 -0.000 -0.000) 5.457 2.533 ( 0.307 -0.000 -0.000) 0.307 2.604 ( 0.275 -0.000 -0.000) 0.275 3.677 ( -4.074 0.000 0.000) 4.074 5.937 ( -2.141 0.000 0.000) 2.141 7.386 ( -4.625 0.000 0.000) 4.625 8.485 ( -7.144 0.000 0.000) 7.144 ======================= Grid point 116 (46/60) ======================= q-point: ( 0.22 0.44 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 10.374 0.000 2.286) 10.623 0.738 ( 1.042 0.000 9.167) 9.226 0.984 ( 14.257 -0.000 -0.308) 14.261 1.104 ( 2.363 -0.000 -0.641) 2.449 1.201 ( -1.704 0.000 1.022) 1.987 1.254 ( -1.164 0.000 0.889) 1.465 1.300 ( 2.201 0.000 4.414) 4.933 1.354 ( 5.067 0.000 2.208) 5.527 1.433 ( -1.110 -0.000 -0.792) 1.364 1.538 ( -0.624 -0.000 -2.418) 2.498 1.669 ( 2.888 -0.000 0.161) 2.892 1.696 ( 0.464 -0.000 -3.746) 3.775 1.836 ( 7.799 -0.000 -2.880) 8.313 2.047 ( 7.512 -0.000 -8.262) 11.166 2.603 ( -4.779 0.000 1.429) 4.988 2.655 ( -0.920 0.000 0.254) 0.955 2.791 ( -7.735 0.000 2.663) 8.181 3.261 ( 14.512 -0.000 -0.174) 14.513 5.840 ( 3.903 0.000 0.594) 3.948 7.245 ( 40.652 -0.000 -0.216) 40.652 7.959 ( -12.575 0.000 2.338) 12.791 ======================= Grid point 129 (47/60) ======================= q-point: (-0.78 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -0.078 -2.191 -0.000) 2.193 0.987 ( 3.846 -4.792 -0.000) 6.145 1.053 ( -4.595 4.806 0.000) 6.649 1.106 ( 4.808 4.745 -0.000) 6.755 1.205 ( 0.780 -1.981 -0.000) 2.129 1.297 ( -1.058 -2.604 -0.000) 2.810 1.377 ( -0.165 1.355 0.000) 1.365 1.455 ( -0.544 1.937 0.000) 2.012 1.463 ( -2.087 -2.763 -0.000) 3.463 1.595 ( -2.715 0.465 0.000) 2.755 1.696 ( 5.657 -1.982 -0.000) 5.994 1.711 ( -5.208 -1.285 0.000) 5.364 2.115 ( 5.619 -4.734 -0.000) 7.347 2.280 ( -1.987 -6.770 -0.000) 7.056 2.366 ( -2.503 6.293 0.000) 6.772 2.550 ( -0.740 2.782 0.000) 2.879 2.703 ( 6.282 1.030 -0.000) 6.366 3.653 ( -0.517 -3.782 -0.000) 3.817 6.297 ( 31.410 -0.738 -0.000) 31.418 7.520 ( 0.911 6.431 0.000) 6.495 8.429 ( -2.335 -11.056 -0.000) 11.300 ======================= Grid point 133 (48/60) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 0.572 -1.077 -0.000) 1.219 0.996 ( 4.895 -3.656 -0.000) 6.110 1.011 ( -5.415 2.516 0.000) 5.971 1.166 ( 0.894 -2.222 -0.000) 2.395 1.206 ( 0.653 -4.662 -0.000) 4.708 1.270 ( 3.951 1.556 -0.000) 4.246 1.364 ( -0.346 -2.647 -0.000) 2.669 1.403 ( 0.028 0.514 0.000) 0.515 1.471 ( -0.609 0.989 0.000) 1.161 1.525 ( -2.460 0.435 0.000) 2.498 1.578 ( -5.011 -1.355 0.000) 5.191 1.839 ( 8.192 1.877 -0.000) 8.405 2.065 ( -3.568 -8.136 -0.000) 8.884 2.136 ( 6.101 -5.431 -0.000) 8.168 2.422 ( -4.020 5.420 0.000) 6.748 2.609 ( -2.040 5.171 0.000) 5.559 2.779 ( -2.233 2.045 0.000) 3.028 3.597 ( 8.799 -9.493 -0.000) 12.943 7.016 ( 40.436 -4.325 -0.000) 40.667 7.631 ( -2.048 5.056 0.000) 5.455 7.969 ( -1.385 -27.682 -0.000) 27.716 ======================= Grid point 144 (49/60) ======================= q-point: ( 0.22 0.44 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 9.476 -9.476 3.021) 13.737 0.656 ( 9.628 -9.628 5.416) 14.654 0.828 ( 0.795 -0.795 7.115) 7.203 1.077 ( 1.237 -1.237 -1.545) 2.333 1.213 ( 4.357 -4.357 5.154) 8.033 1.239 ( -0.034 0.034 1.067) 1.068 1.283 ( 2.743 -2.743 -1.101) 4.032 1.289 ( -4.060 4.060 -1.185) 5.862 1.471 ( 0.507 -0.507 0.234) 0.754 1.540 ( -0.921 0.921 -2.732) 3.027 1.609 ( -0.260 0.260 0.227) 0.433 1.712 ( 4.888 -4.888 -0.189) 6.916 1.763 ( 5.508 -5.508 -2.647) 8.227 1.930 ( 1.747 -1.747 -10.960) 11.235 2.651 ( -2.510 2.510 1.054) 3.703 2.764 ( 3.226 -3.226 0.021) 4.563 2.854 ( 1.628 -1.628 0.764) 2.426 3.055 ( 1.062 -1.062 1.279) 1.973 6.025 ( 13.984 -13.984 0.146) 19.777 6.532 ( 27.043 -27.043 -6.715) 38.829 8.146 ( -13.907 13.907 4.613) 20.201 ======================= Grid point 145 (50/60) ======================= q-point: ( 0.28 0.72 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 2.385 -0.000 -0.000) 2.385 0.932 ( 6.358 -0.000 -0.000) 6.358 1.059 ( -6.081 0.000 0.000) 6.081 1.110 ( -6.354 0.000 0.000) 6.354 1.191 ( 1.215 -0.000 -0.000) 1.215 1.309 ( 2.590 -0.000 -0.000) 2.590 1.383 ( -0.562 0.000 0.000) 0.562 1.460 ( -2.212 0.000 0.000) 2.212 1.486 ( 3.560 -0.000 -0.000) 3.560 1.624 ( -1.297 0.000 0.000) 1.297 1.630 ( 3.266 -0.000 -0.000) 3.266 1.777 ( 1.170 -0.000 -0.000) 1.170 2.044 ( 5.299 -0.000 -0.000) 5.299 2.298 ( 5.954 -0.000 -0.000) 5.954 2.394 ( -5.652 0.000 0.000) 5.652 2.558 ( -2.988 0.000 0.000) 2.988 2.611 ( -0.960 0.000 0.000) 0.960 3.679 ( 3.846 -0.000 -0.000) 3.846 5.957 ( 0.295 -0.000 -0.000) 0.295 7.511 ( -7.777 0.000 0.000) 7.777 8.455 ( 10.828 -0.000 -0.000) 10.828 ======================= Grid point 148 (51/60) ======================= q-point: ( 0.28 0.39 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 9.754 0.000 3.284) 10.292 0.561 ( 18.901 0.000 3.860) 19.291 0.843 ( -2.551 0.000 11.373) 11.656 1.065 ( 1.442 -0.000 -1.080) 1.801 1.157 ( 7.221 0.000 4.729) 8.632 1.221 ( -0.421 0.000 0.869) 0.966 1.266 ( 3.481 -0.000 -0.321) 3.495 1.360 ( -5.021 0.000 -0.286) 5.029 1.450 ( -0.563 -0.000 -1.115) 1.249 1.552 ( -0.960 -0.000 -2.968) 3.119 1.624 ( 1.549 -0.000 0.009) 1.549 1.645 ( 5.391 -0.000 -0.854) 5.459 1.690 ( 6.315 -0.000 -2.481) 6.785 1.930 ( 2.731 -0.000 -12.345) 12.643 2.668 ( -0.350 -0.000 -0.061) 0.356 2.677 ( -2.484 0.000 0.972) 2.668 2.832 ( 9.403 -0.000 -0.791) 9.436 3.097 ( -4.333 0.000 4.496) 6.244 5.771 ( 2.692 -0.000 -0.329) 2.712 6.313 ( 46.685 -0.000 -5.731) 47.036 8.312 ( -19.034 0.000 2.236) 19.165 ======================= Grid point 165 (52/60) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 0.055 -0.870 -0.000) 0.871 0.870 ( 6.785 -6.565 -0.000) 9.441 1.135 ( -6.362 3.030 0.000) 7.047 1.154 ( 0.343 -2.680 -0.000) 2.702 1.188 ( 2.502 1.923 -0.000) 3.155 1.211 ( 0.241 -5.800 -0.000) 5.805 1.380 ( -0.855 -4.123 -0.000) 4.211 1.397 ( 0.175 0.157 -0.000) 0.235 1.484 ( -0.570 0.711 0.000) 0.911 1.580 ( -2.845 -1.384 0.000) 3.164 1.674 ( 7.924 0.128 -0.000) 7.925 1.679 ( -4.572 -2.142 0.000) 5.049 2.011 ( 5.922 -5.868 -0.000) 8.337 2.123 ( -2.068 -8.642 -0.000) 8.886 2.489 ( -2.512 5.766 0.000) 6.290 2.640 ( -1.059 6.147 0.000) 6.237 2.735 ( 6.318 1.929 -0.000) 6.606 3.507 ( -0.080 -10.613 -0.000) 10.614 6.260 ( 31.107 -2.884 -0.000) 31.241 7.676 ( -2.119 9.380 0.000) 9.617 8.013 ( -2.298 -30.164 -0.000) 30.251 ======================= Grid point 169 (53/60) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -0.471 0.471 0.000) 0.666 0.901 ( 6.245 -6.245 -0.000) 8.832 1.069 ( -3.294 3.294 0.000) 4.659 1.086 ( 6.402 -6.402 -0.000) 9.054 1.134 ( 0.589 -0.589 -0.000) 0.833 1.282 ( 0.570 -0.570 -0.000) 0.806 1.324 ( 1.395 -1.395 -0.000) 1.973 1.396 ( 1.171 -1.171 -0.000) 1.657 1.483 ( -0.323 0.323 0.000) 0.457 1.543 ( -0.301 0.301 0.000) 0.426 1.571 ( -1.911 1.911 0.000) 2.703 1.881 ( 3.527 -3.527 -0.000) 4.988 1.898 ( 3.053 -3.053 -0.000) 4.318 2.013 ( 6.719 -6.719 -0.000) 9.502 2.522 ( -4.404 4.404 0.000) 6.228 2.718 ( -5.077 5.077 0.000) 7.180 2.818 ( -1.095 1.095 0.000) 1.548 3.380 ( 10.877 -10.877 -0.000) 15.383 6.796 ( 22.587 -22.587 -0.000) 31.943 7.431 ( 19.003 -19.003 -0.000) 26.875 7.756 ( -7.350 7.350 0.000) 10.395 ======================= Grid point 177 (54/60) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 8.319 -0.000 -0.000) 8.319 0.812 ( 0.821 -0.000 -0.000) 0.821 1.151 ( 2.574 -0.000 -0.000) 2.574 1.158 ( -3.800 0.000 0.000) 3.800 1.213 ( 8.226 -0.000 -0.000) 8.226 1.215 ( -3.660 0.000 0.000) 3.660 1.390 ( 4.533 -0.000 -0.000) 4.533 1.403 ( -1.203 0.000 0.000) 1.203 1.489 ( 0.367 -0.000 -0.000) 0.367 1.573 ( 1.447 -0.000 -0.000) 1.447 1.616 ( 1.764 -0.000 -0.000) 1.764 1.733 ( 2.986 -0.000 -0.000) 2.986 1.939 ( 5.644 -0.000 -0.000) 5.644 2.144 ( 8.751 -0.000 -0.000) 8.751 2.516 ( -5.790 0.000 0.000) 5.790 2.636 ( -1.318 0.000 0.000) 1.318 2.656 ( -6.758 0.000 0.000) 6.758 3.528 ( 11.032 -0.000 -0.000) 11.032 5.923 ( 3.026 -0.000 -0.000) 3.026 7.700 ( -11.343 0.000 0.000) 11.343 8.039 ( 30.674 -0.000 -0.000) 30.674 ======================= Grid point 180 (55/60) ======================= q-point: ( 0.33 0.33 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( -0.000 0.000 4.443) 4.443 0.250 ( -0.000 0.000 4.443) 4.443 0.909 ( -0.000 0.000 20.650) 20.650 1.050 ( 0.000 -0.000 -1.276) 1.276 1.050 ( 0.000 -0.000 -1.276) 1.276 1.224 ( -0.000 0.000 0.761) 0.761 1.224 ( -0.000 0.000 0.761) 0.761 1.456 ( 0.000 -0.000 -1.244) 1.244 1.456 ( 0.000 -0.000 -1.244) 1.244 1.537 ( 0.000 -0.000 -0.201) 0.201 1.574 ( 0.000 -0.000 -4.278) 4.278 1.608 ( 0.000 -0.000 -0.072) 0.072 1.608 ( 0.000 -0.000 -0.072) 0.072 1.922 ( 0.000 -0.000 -15.564) 15.564 2.671 ( 0.000 -0.000 -0.228) 0.228 2.671 ( 0.000 -0.000 -0.228) 0.228 2.702 ( -0.000 0.000 0.827) 0.827 3.200 ( -0.000 0.000 6.016) 6.016 5.742 ( 0.000 -0.000 -0.796) 0.796 5.742 ( 0.000 -0.000 -0.796) 0.796 8.544 ( 0.000 -0.000 -3.536) 3.536 ======================= Grid point 202 (56/60) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 9.924 -7.120 -0.000) 12.214 0.827 ( -0.625 2.287 0.000) 2.371 0.991 ( 2.727 -13.670 -0.000) 13.940 1.098 ( 0.039 -2.495 -0.000) 2.495 1.193 ( -5.592 2.922 0.000) 6.309 1.242 ( 2.553 1.546 -0.000) 2.984 1.317 ( -0.296 -2.618 -0.000) 2.634 1.371 ( 0.546 -2.900 -0.000) 2.951 1.482 ( 0.707 -0.519 -0.000) 0.877 1.555 ( -1.251 -0.962 0.000) 1.578 1.631 ( -3.245 -2.117 0.000) 3.874 1.701 ( 8.896 2.034 -0.000) 9.126 1.880 ( 6.051 -7.020 -0.000) 9.268 1.937 ( -1.727 -9.800 -0.000) 9.951 2.592 ( -2.524 4.416 0.000) 5.087 2.759 ( 6.057 2.523 -0.000) 6.562 2.797 ( -1.383 6.736 0.000) 6.877 3.248 ( 1.064 -14.219 -0.000) 14.259 6.184 ( 30.187 -4.729 -0.000) 30.556 7.263 ( 2.174 -42.836 -0.000) 42.891 7.904 ( -6.577 13.399 0.000) 14.926 ======================= Grid point 210 (57/60) ======================= q-point: ( 0.39 0.61 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 9.946 -0.000 -0.000) 9.946 0.833 ( -3.064 0.000 0.000) 3.064 0.967 ( 15.842 -0.000 -0.000) 15.842 1.097 ( 2.605 -0.000 -0.000) 2.605 1.212 ( -1.678 0.000 0.000) 1.678 1.262 ( -1.399 0.000 0.000) 1.399 1.321 ( 2.848 -0.000 -0.000) 2.848 1.420 ( 5.154 -0.000 -0.000) 5.154 1.425 ( -0.914 0.000 0.000) 0.914 1.575 ( 1.837 -0.000 -0.000) 1.837 1.594 ( -2.126 0.000 0.000) 2.126 1.671 ( 2.952 -0.000 -0.000) 2.952 1.809 ( 7.253 -0.000 -0.000) 7.253 1.955 ( 9.981 -0.000 -0.000) 9.981 2.618 ( -4.365 0.000 0.000) 4.365 2.658 ( -0.784 0.000 0.000) 0.784 2.816 ( -8.374 0.000 0.000) 8.374 3.261 ( 14.378 -0.000 -0.000) 14.378 5.846 ( 4.320 -0.000 -0.000) 4.320 7.249 ( 47.110 -0.000 -0.000) 47.110 7.977 ( -16.468 0.000 0.000) 16.468 ======================= Grid point 240 (58/60) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 9.356 -9.356 -0.000) 13.231 0.702 ( 12.398 -12.398 -0.000) 17.534 0.890 ( -3.394 3.394 0.000) 4.799 1.060 ( 1.087 -1.087 -0.000) 1.537 1.256 ( 0.844 -0.844 -0.000) 1.193 1.267 ( 1.410 -1.410 -0.000) 1.994 1.271 ( -4.871 4.871 0.000) 6.888 1.294 ( 3.881 -3.881 -0.000) 5.488 1.470 ( 0.918 -0.918 -0.000) 1.298 1.547 ( -0.245 0.245 0.000) 0.347 1.611 ( -0.169 0.169 0.000) 0.239 1.710 ( 4.928 -4.928 -0.000) 6.969 1.745 ( 5.967 -5.967 -0.000) 8.438 1.769 ( 2.847 -2.847 -0.000) 4.027 2.662 ( -2.421 2.421 0.000) 3.424 2.764 ( 3.280 -3.280 -0.000) 4.638 2.857 ( 4.282 -4.282 -0.000) 6.055 3.076 ( -2.330 2.330 0.000) 3.295 6.027 ( 14.279 -14.279 -0.000) 20.194 6.477 ( 27.338 -27.338 -0.000) 38.661 8.181 ( -12.620 12.620 0.000) 17.847 ======================= Grid point 244 (59/60) ======================= q-point: ( 0.44 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 9.169 -0.000 -0.000) 9.169 0.598 ( 20.395 -0.000 -0.000) 20.395 0.930 ( -6.221 0.000 0.000) 6.221 1.053 ( 1.630 -0.000 -0.000) 1.630 1.230 ( -0.331 0.000 0.000) 0.331 1.240 ( 5.274 -0.000 -0.000) 5.274 1.264 ( 2.701 -0.000 -0.000) 2.701 1.365 ( -2.295 0.000 0.000) 2.295 1.439 ( -0.436 0.000 0.000) 0.436 1.556 ( 0.046 -0.000 -0.000) 0.046 1.614 ( 1.429 -0.000 -0.000) 1.429 1.624 ( 1.624 -0.000 -0.000) 1.624 1.671 ( 5.742 -0.000 -0.000) 5.742 1.767 ( 7.382 -0.000 -0.000) 7.382 2.667 ( -0.199 0.000 0.000) 0.199 2.686 ( -2.362 0.000 0.000) 2.362 2.825 ( 10.872 -0.000 -0.000) 10.872 3.143 ( -6.663 0.000 0.000) 6.663 5.767 ( 3.120 -0.000 -0.000) 3.120 6.268 ( 45.712 -0.000 -0.000) 45.712 8.324 ( -16.106 0.000 0.000) 16.106 ======================= Grid point 279 (60/60) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( -0.000 0.000 0.000) 0.000 0.292 ( -0.000 0.000 0.000) 0.000 1.036 ( -0.000 0.000 0.000) 0.000 1.036 ( -0.000 0.000 0.000) 0.000 1.136 ( -0.000 0.000 0.000) 0.000 1.232 ( -0.000 0.000 0.000) 0.000 1.232 ( -0.000 0.000 0.000) 0.000 1.443 ( -0.000 0.000 0.000) 0.000 1.443 ( -0.000 0.000 0.000) 0.000 1.535 ( -0.000 0.000 0.000) 0.000 1.562 ( 0.000 -0.000 -0.000) 0.000 1.607 ( -0.000 0.000 0.000) 0.000 1.607 ( -0.000 0.000 0.000) 0.000 1.709 ( -0.000 0.000 0.000) 0.000 2.669 ( -0.000 0.000 0.000) 0.000 2.669 ( -0.000 0.000 0.000) 0.000 2.710 ( -0.000 0.000 0.000) 0.000 3.258 ( -0.000 0.000 0.000) 0.000 5.734 ( -0.000 0.000 0.000) 0.000 5.734 ( -0.000 0.000 0.000) 0.000 8.508 ( -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 3/10206 10.0 22.256 22.256 14.496 0.000 -0.000 -0.000 3/10206 20.0 5.611 5.611 2.961 0.000 -0.000 -0.000 3/10206 30.0 3.182 3.182 1.568 0.000 -0.000 -0.000 3/10206 40.0 2.303 2.303 1.088 0.000 -0.000 -0.000 3/10206 50.0 1.847 1.847 0.843 0.000 -0.000 -0.000 3/10206 60.0 1.563 1.563 0.693 0.000 -0.000 -0.000 3/10206 70.0 1.367 1.367 0.590 0.000 -0.000 -0.000 3/10206 80.0 1.222 1.222 0.516 0.000 -0.000 -0.000 3/10206 90.0 1.109 1.109 0.459 0.000 -0.000 -0.000 3/10206 100.0 1.017 1.017 0.414 0.000 -0.000 -0.000 3/10206 110.0 0.940 0.940 0.377 0.000 -0.000 -0.000 3/10206 120.0 0.875 0.875 0.347 0.000 -0.000 -0.000 3/10206 130.0 0.818 0.818 0.321 0.000 -0.000 -0.000 3/10206 140.0 0.768 0.768 0.299 0.000 -0.000 -0.000 3/10206 150.0 0.724 0.724 0.280 0.000 -0.000 -0.000 3/10206 160.0 0.685 0.685 0.263 0.000 -0.000 -0.000 3/10206 170.0 0.649 0.649 0.248 0.000 -0.000 -0.000 3/10206 180.0 0.617 0.617 0.234 0.000 -0.000 -0.000 3/10206 190.0 0.588 0.588 0.223 0.000 -0.000 -0.000 3/10206 200.0 0.562 0.562 0.212 0.000 -0.000 -0.000 3/10206 210.0 0.537 0.537 0.202 0.000 -0.000 -0.000 3/10206 220.0 0.515 0.515 0.193 0.000 -0.000 -0.000 3/10206 230.0 0.494 0.494 0.185 0.000 -0.000 -0.000 3/10206 240.0 0.475 0.475 0.177 0.000 -0.000 -0.000 3/10206 250.0 0.458 0.458 0.170 0.000 -0.000 -0.000 3/10206 260.0 0.441 0.441 0.164 0.000 -0.000 -0.000 3/10206 270.0 0.426 0.426 0.158 0.000 -0.000 -0.000 3/10206 280.0 0.412 0.412 0.152 0.000 -0.000 -0.000 3/10206 290.0 0.398 0.398 0.147 0.000 -0.000 -0.000 3/10206 300.0 0.386 0.386 0.142 0.000 -0.000 -0.000 3/10206 310.0 0.374 0.374 0.138 0.000 -0.000 -0.000 3/10206 320.0 0.363 0.363 0.134 0.000 -0.000 -0.000 3/10206 330.0 0.352 0.352 0.130 0.000 -0.000 -0.000 3/10206 340.0 0.342 0.342 0.126 0.000 -0.000 -0.000 3/10206 350.0 0.333 0.333 0.122 0.000 -0.000 -0.000 3/10206 360.0 0.324 0.324 0.119 0.000 -0.000 -0.000 3/10206 370.0 0.315 0.315 0.116 0.000 -0.000 -0.000 3/10206 380.0 0.307 0.307 0.113 0.000 -0.000 -0.000 3/10206 390.0 0.300 0.300 0.110 0.000 -0.000 -0.000 3/10206 400.0 0.293 0.293 0.107 0.000 -0.000 -0.000 3/10206 410.0 0.286 0.286 0.105 0.000 -0.000 -0.000 3/10206 420.0 0.279 0.279 0.102 0.000 -0.000 -0.000 3/10206 430.0 0.273 0.273 0.100 0.000 -0.000 -0.000 3/10206 440.0 0.267 0.267 0.098 0.000 -0.000 -0.000 3/10206 450.0 0.261 0.261 0.095 0.000 -0.000 -0.000 3/10206 460.0 0.255 0.255 0.093 0.000 -0.000 -0.000 3/10206 470.0 0.250 0.250 0.091 0.000 -0.000 -0.000 3/10206 480.0 0.245 0.245 0.090 0.000 -0.000 -0.000 3/10206 490.0 0.240 0.240 0.088 0.000 -0.000 -0.000 3/10206 500.0 0.235 0.235 0.086 0.000 -0.000 -0.000 3/10206 510.0 0.231 0.231 0.084 0.000 -0.000 -0.000 3/10206 520.0 0.226 0.226 0.083 0.000 -0.000 -0.000 3/10206 530.0 0.222 0.222 0.081 0.000 -0.000 -0.000 3/10206 540.0 0.218 0.218 0.080 0.000 -0.000 -0.000 3/10206 550.0 0.214 0.214 0.078 0.000 -0.000 -0.000 3/10206 560.0 0.211 0.211 0.077 0.000 -0.000 -0.000 3/10206 570.0 0.207 0.207 0.076 0.000 -0.000 -0.000 3/10206 580.0 0.203 0.203 0.074 0.000 -0.000 -0.000 3/10206 590.0 0.200 0.200 0.073 0.000 -0.000 -0.000 3/10206 600.0 0.197 0.197 0.072 0.000 -0.000 -0.000 3/10206 610.0 0.194 0.194 0.071 0.000 -0.000 -0.000 3/10206 620.0 0.191 0.191 0.069 0.000 -0.000 -0.000 3/10206 630.0 0.188 0.188 0.068 0.000 -0.000 -0.000 3/10206 640.0 0.185 0.185 0.067 0.000 -0.000 -0.000 3/10206 650.0 0.182 0.182 0.066 0.000 -0.000 -0.000 3/10206 660.0 0.179 0.179 0.065 0.000 -0.000 -0.000 3/10206 670.0 0.176 0.176 0.064 0.000 -0.000 -0.000 3/10206 680.0 0.174 0.174 0.063 0.000 -0.000 -0.000 3/10206 690.0 0.171 0.171 0.062 0.000 -0.000 -0.000 3/10206 700.0 0.169 0.169 0.062 0.000 -0.000 -0.000 3/10206 710.0 0.167 0.167 0.061 0.000 -0.000 -0.000 3/10206 720.0 0.164 0.164 0.060 0.000 -0.000 -0.000 3/10206 730.0 0.162 0.162 0.059 0.000 -0.000 -0.000 3/10206 740.0 0.160 0.160 0.058 0.000 -0.000 -0.000 3/10206 750.0 0.158 0.158 0.057 0.000 -0.000 -0.000 3/10206 760.0 0.156 0.156 0.057 0.000 -0.000 -0.000 3/10206 770.0 0.154 0.154 0.056 0.000 -0.000 -0.000 3/10206 780.0 0.152 0.152 0.055 0.000 -0.000 -0.000 3/10206 790.0 0.150 0.150 0.055 0.000 -0.000 -0.000 3/10206 800.0 0.148 0.148 0.054 0.000 -0.000 -0.000 3/10206 810.0 0.146 0.146 0.053 0.000 -0.000 -0.000 3/10206 820.0 0.144 0.144 0.053 0.000 -0.000 -0.000 3/10206 830.0 0.143 0.143 0.052 0.000 -0.000 -0.000 3/10206 840.0 0.141 0.141 0.051 0.000 -0.000 -0.000 3/10206 850.0 0.139 0.139 0.051 0.000 -0.000 -0.000 3/10206 860.0 0.138 0.138 0.050 0.000 -0.000 -0.000 3/10206 870.0 0.136 0.136 0.050 0.000 -0.000 -0.000 3/10206 880.0 0.135 0.135 0.049 0.000 -0.000 -0.000 3/10206 890.0 0.133 0.133 0.048 0.000 -0.000 -0.000 3/10206 900.0 0.132 0.132 0.048 0.000 -0.000 -0.000 3/10206 910.0 0.130 0.130 0.047 0.000 -0.000 -0.000 3/10206 920.0 0.129 0.129 0.047 0.000 -0.000 -0.000 3/10206 930.0 0.128 0.128 0.046 0.000 -0.000 -0.000 3/10206 940.0 0.126 0.126 0.046 0.000 -0.000 -0.000 3/10206 950.0 0.125 0.125 0.045 0.000 -0.000 -0.000 3/10206 960.0 0.124 0.124 0.045 0.000 -0.000 -0.000 3/10206 970.0 0.122 0.122 0.044 0.000 -0.000 -0.000 3/10206 980.0 0.121 0.121 0.044 0.000 -0.000 -0.000 3/10206 990.0 0.120 0.120 0.044 0.000 -0.000 -0.000 3/10206 1000.0 0.119 0.119 0.043 0.000 -0.000 -0.000 3/10206 Thermal conductivity related properties were written into "kappa-m3918.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:23:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|