----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:13:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.451483933790160 0.000000000000000 0.000000000000000 b -1.725741966895080 2.989072767416126 0.000000000000000 c 0.000000000000000 0.000000000000000 13.454179840000000 Atomic positions (fractional): *1 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 2 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 *3 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 4 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 *5 O 0.33333333333333 0.66666666666667 0.58167840066885 15.999 6 O 0.33333333333333 0.66666666666667 0.91832159933115 15.999 7 O 0.66666666666667 0.33333333333333 0.41832159933115 15.999 8 O 0.66666666666667 0.33333333333333 0.08167840066885 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.451483933790160 0.000000000000000 0.000000000000000 b -1.725741966895080 2.989072767416126 0.000000000000000 c 0.000000000000000 0.000000000000000 13.454179840000000 Atomic positions (fractional): *1 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 1 2 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 2 *3 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 3 4 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 4 *5 O 0.33333333333333 0.66666666666667 0.58167840066885 15.999 > 5 6 O 0.33333333333333 0.66666666666667 0.91832159933115 15.999 > 6 7 O 0.66666666666667 0.33333333333333 0.41832159933115 15.999 > 7 8 O 0.66666666666667 0.33333333333333 0.08167840066885 15.999 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.805935735160640 0.000000000000000 0.000000000000000 b -6.902967867580320 11.956291069664504 0.000000000000000 c 0.000000000000000 0.000000000000000 13.454179840000000 Atomic positions (fractional): *1 Cs 0.08333333333333 0.16666666666667 0.25000000000000 132.905 > 1 2 Cs 0.33333333333333 0.16666666666667 0.25000000000000 132.905 > 1 3 Cs 0.58333333333333 0.16666666666667 0.25000000000000 132.905 > 1 4 Cs 0.83333333333333 0.16666666666667 0.25000000000000 132.905 > 1 5 Cs 0.08333333333333 0.41666666666667 0.25000000000000 132.905 > 1 6 Cs 0.33333333333333 0.41666666666667 0.25000000000000 132.905 > 1 7 Cs 0.58333333333333 0.41666666666667 0.25000000000000 132.905 > 1 8 Cs 0.83333333333333 0.41666666666667 0.25000000000000 132.905 > 1 9 Cs 0.08333333333333 0.66666666666667 0.25000000000000 132.905 > 1 10 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 1 11 Cs 0.58333333333333 0.66666666666667 0.25000000000000 132.905 > 1 12 Cs 0.83333333333333 0.66666666666667 0.25000000000000 132.905 > 1 13 Cs 0.08333333333333 0.91666666666667 0.25000000000000 132.905 > 1 14 Cs 0.33333333333333 0.91666666666667 0.25000000000000 132.905 > 1 15 Cs 0.58333333333333 0.91666666666667 0.25000000000000 132.905 > 1 16 Cs 0.83333333333333 0.91666666666667 0.25000000000000 132.905 > 1 17 Cs 0.16666666666667 0.08333333333333 0.75000000000000 132.905 > 2 18 Cs 0.41666666666667 0.08333333333333 0.75000000000000 132.905 > 2 19 Cs 0.66666666666667 0.08333333333333 0.75000000000000 132.905 > 2 20 Cs 0.91666666666667 0.08333333333333 0.75000000000000 132.905 > 2 21 Cs 0.16666666666667 0.33333333333333 0.75000000000000 132.905 > 2 22 Cs 0.41666666666667 0.33333333333333 0.75000000000000 132.905 > 2 23 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 2 24 Cs 0.91666666666667 0.33333333333333 0.75000000000000 132.905 > 2 25 Cs 0.16666666666667 0.58333333333333 0.75000000000000 132.905 > 2 26 Cs 0.41666666666667 0.58333333333333 0.75000000000000 132.905 > 2 27 Cs 0.66666666666667 0.58333333333333 0.75000000000000 132.905 > 2 28 Cs 0.91666666666667 0.58333333333333 0.75000000000000 132.905 > 2 29 Cs 0.16666666666667 0.83333333333333 0.75000000000000 132.905 > 2 30 Cs 0.41666666666667 0.83333333333333 0.75000000000000 132.905 > 2 31 Cs 0.66666666666667 0.83333333333333 0.75000000000000 132.905 > 2 32 Cs 0.91666666666667 0.83333333333333 0.75000000000000 132.905 > 2 *33 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 3 34 Tm 0.25000000000000 0.00000000000000 0.00000000000000 168.934 > 3 35 Tm 0.50000000000000 0.00000000000000 0.00000000000000 168.934 > 3 36 Tm 0.75000000000000 0.00000000000000 0.00000000000000 168.934 > 3 37 Tm 0.00000000000000 0.25000000000000 0.00000000000000 168.934 > 3 38 Tm 0.25000000000000 0.25000000000000 0.00000000000000 168.934 > 3 39 Tm 0.50000000000000 0.25000000000000 0.00000000000000 168.934 > 3 40 Tm 0.75000000000000 0.25000000000000 0.00000000000000 168.934 > 3 41 Tm 0.00000000000000 0.50000000000000 0.00000000000000 168.934 > 3 42 Tm 0.25000000000000 0.50000000000000 0.00000000000000 168.934 > 3 43 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 > 3 44 Tm 0.75000000000000 0.50000000000000 0.00000000000000 168.934 > 3 45 Tm 0.00000000000000 0.75000000000000 0.00000000000000 168.934 > 3 46 Tm 0.25000000000000 0.75000000000000 0.00000000000000 168.934 > 3 47 Tm 0.50000000000000 0.75000000000000 0.00000000000000 168.934 > 3 48 Tm 0.75000000000000 0.75000000000000 0.00000000000000 168.934 > 3 49 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 4 50 Tm 0.25000000000000 0.00000000000000 0.50000000000000 168.934 > 4 51 Tm 0.50000000000000 0.00000000000000 0.50000000000000 168.934 > 4 52 Tm 0.75000000000000 0.00000000000000 0.50000000000000 168.934 > 4 53 Tm 0.00000000000000 0.25000000000000 0.50000000000000 168.934 > 4 54 Tm 0.25000000000000 0.25000000000000 0.50000000000000 168.934 > 4 55 Tm 0.50000000000000 0.25000000000000 0.50000000000000 168.934 > 4 56 Tm 0.75000000000000 0.25000000000000 0.50000000000000 168.934 > 4 57 Tm 0.00000000000000 0.50000000000000 0.50000000000000 168.934 > 4 58 Tm 0.25000000000000 0.50000000000000 0.50000000000000 168.934 > 4 59 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 4 60 Tm 0.75000000000000 0.50000000000000 0.50000000000000 168.934 > 4 61 Tm 0.00000000000000 0.75000000000000 0.50000000000000 168.934 > 4 62 Tm 0.25000000000000 0.75000000000000 0.50000000000000 168.934 > 4 63 Tm 0.50000000000000 0.75000000000000 0.50000000000000 168.934 > 4 64 Tm 0.75000000000000 0.75000000000000 0.50000000000000 168.934 > 4 *65 O 0.08333333333333 0.16666666666667 0.58167840066885 15.999 > 5 66 O 0.33333333333333 0.16666666666667 0.58167840066885 15.999 > 5 67 O 0.58333333333333 0.16666666666667 0.58167840066885 15.999 > 5 68 O 0.83333333333333 0.16666666666667 0.58167840066885 15.999 > 5 69 O 0.08333333333333 0.41666666666667 0.58167840066885 15.999 > 5 70 O 0.33333333333333 0.41666666666667 0.58167840066885 15.999 > 5 71 O 0.58333333333333 0.41666666666667 0.58167840066885 15.999 > 5 72 O 0.83333333333333 0.41666666666667 0.58167840066885 15.999 > 5 73 O 0.08333333333333 0.66666666666667 0.58167840066885 15.999 > 5 74 O 0.33333333333333 0.66666666666667 0.58167840066885 15.999 > 5 75 O 0.58333333333333 0.66666666666667 0.58167840066885 15.999 > 5 76 O 0.83333333333333 0.66666666666667 0.58167840066885 15.999 > 5 77 O 0.08333333333333 0.91666666666667 0.58167840066885 15.999 > 5 78 O 0.33333333333333 0.91666666666667 0.58167840066885 15.999 > 5 79 O 0.58333333333333 0.91666666666667 0.58167840066885 15.999 > 5 80 O 0.83333333333333 0.91666666666667 0.58167840066885 15.999 > 5 81 O 0.08333333333333 0.16666666666667 0.91832159933115 15.999 > 6 82 O 0.33333333333333 0.16666666666667 0.91832159933115 15.999 > 6 83 O 0.58333333333333 0.16666666666667 0.91832159933115 15.999 > 6 84 O 0.83333333333333 0.16666666666667 0.91832159933115 15.999 > 6 85 O 0.08333333333333 0.41666666666667 0.91832159933115 15.999 > 6 86 O 0.33333333333333 0.41666666666667 0.91832159933115 15.999 > 6 87 O 0.58333333333333 0.41666666666667 0.91832159933115 15.999 > 6 88 O 0.83333333333333 0.41666666666667 0.91832159933115 15.999 > 6 89 O 0.08333333333333 0.66666666666667 0.91832159933115 15.999 > 6 90 O 0.33333333333333 0.66666666666667 0.91832159933115 15.999 > 6 91 O 0.58333333333333 0.66666666666667 0.91832159933115 15.999 > 6 92 O 0.83333333333333 0.66666666666667 0.91832159933115 15.999 > 6 93 O 0.08333333333333 0.91666666666667 0.91832159933115 15.999 > 6 94 O 0.33333333333333 0.91666666666667 0.91832159933115 15.999 > 6 95 O 0.58333333333333 0.91666666666667 0.91832159933115 15.999 > 6 96 O 0.83333333333333 0.91666666666667 0.91832159933115 15.999 > 6 97 O 0.16666666666667 0.08333333333333 0.41832159933115 15.999 > 7 98 O 0.41666666666667 0.08333333333333 0.41832159933115 15.999 > 7 99 O 0.66666666666667 0.08333333333333 0.41832159933115 15.999 > 7 100 O 0.91666666666667 0.08333333333333 0.41832159933115 15.999 > 7 101 O 0.16666666666667 0.33333333333333 0.41832159933115 15.999 > 7 102 O 0.41666666666667 0.33333333333333 0.41832159933115 15.999 > 7 103 O 0.66666666666667 0.33333333333333 0.41832159933115 15.999 > 7 104 O 0.91666666666667 0.33333333333333 0.41832159933115 15.999 > 7 105 O 0.16666666666667 0.58333333333333 0.41832159933115 15.999 > 7 106 O 0.41666666666667 0.58333333333333 0.41832159933115 15.999 > 7 107 O 0.66666666666667 0.58333333333333 0.41832159933115 15.999 > 7 108 O 0.91666666666667 0.58333333333333 0.41832159933115 15.999 > 7 109 O 0.16666666666667 0.83333333333333 0.41832159933115 15.999 > 7 110 O 0.41666666666667 0.83333333333333 0.41832159933115 15.999 > 7 111 O 0.66666666666667 0.83333333333333 0.41832159933115 15.999 > 7 112 O 0.91666666666667 0.83333333333333 0.41832159933115 15.999 > 7 113 O 0.16666666666667 0.08333333333333 0.08167840066885 15.999 > 8 114 O 0.41666666666667 0.08333333333333 0.08167840066885 15.999 > 8 115 O 0.66666666666667 0.08333333333333 0.08167840066885 15.999 > 8 116 O 0.91666666666667 0.08333333333333 0.08167840066885 15.999 > 8 117 O 0.16666666666667 0.33333333333333 0.08167840066885 15.999 > 8 118 O 0.41666666666667 0.33333333333333 0.08167840066885 15.999 > 8 119 O 0.66666666666667 0.33333333333333 0.08167840066885 15.999 > 8 120 O 0.91666666666667 0.33333333333333 0.08167840066885 15.999 > 8 121 O 0.16666666666667 0.58333333333333 0.08167840066885 15.999 > 8 122 O 0.41666666666667 0.58333333333333 0.08167840066885 15.999 > 8 123 O 0.66666666666667 0.58333333333333 0.08167840066885 15.999 > 8 124 O 0.91666666666667 0.58333333333333 0.08167840066885 15.999 > 8 125 O 0.16666666666667 0.83333333333333 0.08167840066885 15.999 > 8 126 O 0.41666666666667 0.83333333333333 0.08167840066885 15.999 > 8 127 O 0.66666666666667 0.83333333333333 0.08167840066885 15.999 > 8 128 O 0.91666666666667 0.83333333333333 0.08167840066885 15.999 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2800041 -0.0000000 0.0000000 0.0000000 4.2800041 0.0000000 0.0000000 0.0000000 4.2076372 -------------------------- Born effective charges -------------------------- 1 Cs 1.1069290 0.0000000 0.0000000 -0.0000000 1.1069290 0.0000000 0.0000000 0.0000000 2.0120753 2 Cs 1.1069290 0.0000000 0.0000000 -0.0000000 1.1069290 0.0000000 0.0000000 0.0000000 2.0120753 3 Tm 4.1715521 -0.0000000 0.0000000 0.0000000 4.1715521 0.0000000 0.0000000 0.0000000 2.8987693 4 Tm 4.1715521 -0.0000000 0.0000000 0.0000000 4.1715521 0.0000000 0.0000000 0.0000000 2.8987693 5 O -2.6392406 0.0000000 0.0000000 0.0000000 -2.6392406 0.0000000 0.0000000 0.0000000 -2.4554223 6 O -2.6392406 0.0000000 0.0000000 0.0000000 -2.6392406 0.0000000 0.0000000 0.0000000 -2.4554223 7 O -2.6392406 0.0000000 0.0000000 0.0000000 -2.6392406 0.0000000 0.0000000 0.0000000 -2.4554223 8 O -2.6392406 0.0000000 0.0000000 0.0000000 -2.6392406 0.0000000 0.0000000 0.0000000 -2.4554223 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 200 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 80 / 80 - Time: 0.197 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.208 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 200 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:13:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:13:39]------------------------- 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): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.451483933790160 0.000000000000000 0.000000000000000 b -1.725741966895080 2.989072767416126 0.000000000000000 c 0.000000000000000 0.000000000000000 13.454179840000000 Atomic positions (fractional): 1 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 2 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 3 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 4 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 5 O 0.33333333333333 0.66666666666667 0.58167840066885 15.999 6 O 0.33333333333333 0.66666666666667 0.91832159933115 15.999 7 O 0.66666666666667 0.33333333333333 0.41832159933115 15.999 8 O 0.66666666666667 0.33333333333333 0.08167840066885 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.805935735160640 0.000000000000000 0.000000000000000 b -6.902967867580320 11.956291069664504 0.000000000000000 c 0.000000000000000 0.000000000000000 13.454179840000000 Atomic positions (fractional): 1 Cs 0.08333333333333 0.16666666666667 0.25000000000000 132.905 > 1 2 Cs 0.33333333333333 0.16666666666667 0.25000000000000 132.905 > 1 3 Cs 0.58333333333333 0.16666666666667 0.25000000000000 132.905 > 1 4 Cs 0.83333333333333 0.16666666666667 0.25000000000000 132.905 > 1 5 Cs 0.08333333333333 0.41666666666667 0.25000000000000 132.905 > 1 6 Cs 0.33333333333333 0.41666666666667 0.25000000000000 132.905 > 1 7 Cs 0.58333333333333 0.41666666666667 0.25000000000000 132.905 > 1 8 Cs 0.83333333333333 0.41666666666667 0.25000000000000 132.905 > 1 9 Cs 0.08333333333333 0.66666666666667 0.25000000000000 132.905 > 1 10 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 1 11 Cs 0.58333333333333 0.66666666666667 0.25000000000000 132.905 > 1 12 Cs 0.83333333333333 0.66666666666667 0.25000000000000 132.905 > 1 13 Cs 0.08333333333333 0.91666666666667 0.25000000000000 132.905 > 1 14 Cs 0.33333333333333 0.91666666666667 0.25000000000000 132.905 > 1 15 Cs 0.58333333333333 0.91666666666667 0.25000000000000 132.905 > 1 16 Cs 0.83333333333333 0.91666666666667 0.25000000000000 132.905 > 1 17 Cs 0.16666666666667 0.08333333333333 0.75000000000000 132.905 > 17 18 Cs 0.41666666666667 0.08333333333333 0.75000000000000 132.905 > 17 19 Cs 0.66666666666667 0.08333333333333 0.75000000000000 132.905 > 17 20 Cs 0.91666666666667 0.08333333333333 0.75000000000000 132.905 > 17 21 Cs 0.16666666666667 0.33333333333333 0.75000000000000 132.905 > 17 22 Cs 0.41666666666667 0.33333333333333 0.75000000000000 132.905 > 17 23 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 17 24 Cs 0.91666666666667 0.33333333333333 0.75000000000000 132.905 > 17 25 Cs 0.16666666666667 0.58333333333333 0.75000000000000 132.905 > 17 26 Cs 0.41666666666667 0.58333333333333 0.75000000000000 132.905 > 17 27 Cs 0.66666666666667 0.58333333333333 0.75000000000000 132.905 > 17 28 Cs 0.91666666666667 0.58333333333333 0.75000000000000 132.905 > 17 29 Cs 0.16666666666667 0.83333333333333 0.75000000000000 132.905 > 17 30 Cs 0.41666666666667 0.83333333333333 0.75000000000000 132.905 > 17 31 Cs 0.66666666666667 0.83333333333333 0.75000000000000 132.905 > 17 32 Cs 0.91666666666667 0.83333333333333 0.75000000000000 132.905 > 17 33 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 33 34 Tm 0.25000000000000 0.00000000000000 0.00000000000000 168.934 > 33 35 Tm 0.50000000000000 0.00000000000000 0.00000000000000 168.934 > 33 36 Tm 0.75000000000000 0.00000000000000 0.00000000000000 168.934 > 33 37 Tm 0.00000000000000 0.25000000000000 0.00000000000000 168.934 > 33 38 Tm 0.25000000000000 0.25000000000000 0.00000000000000 168.934 > 33 39 Tm 0.50000000000000 0.25000000000000 0.00000000000000 168.934 > 33 40 Tm 0.75000000000000 0.25000000000000 0.00000000000000 168.934 > 33 41 Tm 0.00000000000000 0.50000000000000 0.00000000000000 168.934 > 33 42 Tm 0.25000000000000 0.50000000000000 0.00000000000000 168.934 > 33 43 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 > 33 44 Tm 0.75000000000000 0.50000000000000 0.00000000000000 168.934 > 33 45 Tm 0.00000000000000 0.75000000000000 0.00000000000000 168.934 > 33 46 Tm 0.25000000000000 0.75000000000000 0.00000000000000 168.934 > 33 47 Tm 0.50000000000000 0.75000000000000 0.00000000000000 168.934 > 33 48 Tm 0.75000000000000 0.75000000000000 0.00000000000000 168.934 > 33 49 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 49 50 Tm 0.25000000000000 0.00000000000000 0.50000000000000 168.934 > 49 51 Tm 0.50000000000000 0.00000000000000 0.50000000000000 168.934 > 49 52 Tm 0.75000000000000 0.00000000000000 0.50000000000000 168.934 > 49 53 Tm 0.00000000000000 0.25000000000000 0.50000000000000 168.934 > 49 54 Tm 0.25000000000000 0.25000000000000 0.50000000000000 168.934 > 49 55 Tm 0.50000000000000 0.25000000000000 0.50000000000000 168.934 > 49 56 Tm 0.75000000000000 0.25000000000000 0.50000000000000 168.934 > 49 57 Tm 0.00000000000000 0.50000000000000 0.50000000000000 168.934 > 49 58 Tm 0.25000000000000 0.50000000000000 0.50000000000000 168.934 > 49 59 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 49 60 Tm 0.75000000000000 0.50000000000000 0.50000000000000 168.934 > 49 61 Tm 0.00000000000000 0.75000000000000 0.50000000000000 168.934 > 49 62 Tm 0.25000000000000 0.75000000000000 0.50000000000000 168.934 > 49 63 Tm 0.50000000000000 0.75000000000000 0.50000000000000 168.934 > 49 64 Tm 0.75000000000000 0.75000000000000 0.50000000000000 168.934 > 49 65 O 0.08333333333333 0.16666666666667 0.58167840066885 15.999 > 65 66 O 0.33333333333333 0.16666666666667 0.58167840066885 15.999 > 65 67 O 0.58333333333333 0.16666666666667 0.58167840066885 15.999 > 65 68 O 0.83333333333333 0.16666666666667 0.58167840066885 15.999 > 65 69 O 0.08333333333333 0.41666666666667 0.58167840066885 15.999 > 65 70 O 0.33333333333333 0.41666666666667 0.58167840066885 15.999 > 65 71 O 0.58333333333333 0.41666666666667 0.58167840066885 15.999 > 65 72 O 0.83333333333333 0.41666666666667 0.58167840066885 15.999 > 65 73 O 0.08333333333333 0.66666666666667 0.58167840066885 15.999 > 65 74 O 0.33333333333333 0.66666666666667 0.58167840066885 15.999 > 65 75 O 0.58333333333333 0.66666666666667 0.58167840066885 15.999 > 65 76 O 0.83333333333333 0.66666666666667 0.58167840066885 15.999 > 65 77 O 0.08333333333333 0.91666666666667 0.58167840066885 15.999 > 65 78 O 0.33333333333333 0.91666666666667 0.58167840066885 15.999 > 65 79 O 0.58333333333333 0.91666666666667 0.58167840066885 15.999 > 65 80 O 0.83333333333333 0.91666666666667 0.58167840066885 15.999 > 65 81 O 0.08333333333333 0.16666666666667 0.91832159933115 15.999 > 81 82 O 0.33333333333333 0.16666666666667 0.91832159933115 15.999 > 81 83 O 0.58333333333333 0.16666666666667 0.91832159933115 15.999 > 81 84 O 0.83333333333333 0.16666666666667 0.91832159933115 15.999 > 81 85 O 0.08333333333333 0.41666666666667 0.91832159933115 15.999 > 81 86 O 0.33333333333333 0.41666666666667 0.91832159933115 15.999 > 81 87 O 0.58333333333333 0.41666666666667 0.91832159933115 15.999 > 81 88 O 0.83333333333333 0.41666666666667 0.91832159933115 15.999 > 81 89 O 0.08333333333333 0.66666666666667 0.91832159933115 15.999 > 81 90 O 0.33333333333333 0.66666666666667 0.91832159933115 15.999 > 81 91 O 0.58333333333333 0.66666666666667 0.91832159933115 15.999 > 81 92 O 0.83333333333333 0.66666666666667 0.91832159933115 15.999 > 81 93 O 0.08333333333333 0.91666666666667 0.91832159933115 15.999 > 81 94 O 0.33333333333333 0.91666666666667 0.91832159933115 15.999 > 81 95 O 0.58333333333333 0.91666666666667 0.91832159933115 15.999 > 81 96 O 0.83333333333333 0.91666666666667 0.91832159933115 15.999 > 81 97 O 0.16666666666667 0.08333333333333 0.41832159933115 15.999 > 97 98 O 0.41666666666667 0.08333333333333 0.41832159933115 15.999 > 97 99 O 0.66666666666667 0.08333333333333 0.41832159933115 15.999 > 97 100 O 0.91666666666667 0.08333333333333 0.41832159933115 15.999 > 97 101 O 0.16666666666667 0.33333333333333 0.41832159933115 15.999 > 97 102 O 0.41666666666667 0.33333333333333 0.41832159933115 15.999 > 97 103 O 0.66666666666667 0.33333333333333 0.41832159933115 15.999 > 97 104 O 0.91666666666667 0.33333333333333 0.41832159933115 15.999 > 97 105 O 0.16666666666667 0.58333333333333 0.41832159933115 15.999 > 97 106 O 0.41666666666667 0.58333333333333 0.41832159933115 15.999 > 97 107 O 0.66666666666667 0.58333333333333 0.41832159933115 15.999 > 97 108 O 0.91666666666667 0.58333333333333 0.41832159933115 15.999 > 97 109 O 0.16666666666667 0.83333333333333 0.41832159933115 15.999 > 97 110 O 0.41666666666667 0.83333333333333 0.41832159933115 15.999 > 97 111 O 0.66666666666667 0.83333333333333 0.41832159933115 15.999 > 97 112 O 0.91666666666667 0.83333333333333 0.41832159933115 15.999 > 97 113 O 0.16666666666667 0.08333333333333 0.08167840066885 15.999 > 113 114 O 0.41666666666667 0.08333333333333 0.08167840066885 15.999 > 113 115 O 0.66666666666667 0.08333333333333 0.08167840066885 15.999 > 113 116 O 0.91666666666667 0.08333333333333 0.08167840066885 15.999 > 113 117 O 0.16666666666667 0.33333333333333 0.08167840066885 15.999 > 113 118 O 0.41666666666667 0.33333333333333 0.08167840066885 15.999 > 113 119 O 0.66666666666667 0.33333333333333 0.08167840066885 15.999 > 113 120 O 0.91666666666667 0.33333333333333 0.08167840066885 15.999 > 113 121 O 0.16666666666667 0.58333333333333 0.08167840066885 15.999 > 113 122 O 0.41666666666667 0.58333333333333 0.08167840066885 15.999 > 113 123 O 0.66666666666667 0.58333333333333 0.08167840066885 15.999 > 113 124 O 0.91666666666667 0.58333333333333 0.08167840066885 15.999 > 113 125 O 0.16666666666667 0.83333333333333 0.08167840066885 15.999 > 113 126 O 0.41666666666667 0.83333333333333 0.08167840066885 15.999 > 113 127 O 0.66666666666667 0.83333333333333 0.08167840066885 15.999 > 113 128 O 0.91666666666667 0.83333333333333 0.08167840066885 15.999 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2800041 -0.0000000 0.0000000 0.0000000 4.2800041 0.0000000 0.0000000 0.0000000 4.2076372 -------------------------- Born effective charges -------------------------- 1 Cs 1.1069290 0.0000000 0.0000000 -0.0000000 1.1069290 0.0000000 0.0000000 0.0000000 2.0120753 2 Cs 1.1069290 0.0000000 0.0000000 -0.0000000 1.1069290 0.0000000 0.0000000 0.0000000 2.0120753 3 Tm 4.1715521 -0.0000000 0.0000000 0.0000000 4.1715521 0.0000000 0.0000000 0.0000000 2.8987693 4 Tm 4.1715521 -0.0000000 0.0000000 0.0000000 4.1715521 0.0000000 0.0000000 0.0000000 2.8987693 5 O -2.6392406 0.0000000 0.0000000 0.0000000 -2.6392406 0.0000000 0.0000000 0.0000000 -2.4554223 6 O -2.6392406 0.0000000 0.0000000 0.0000000 -2.6392406 0.0000000 0.0000000 0.0000000 -2.4554223 7 O -2.6392406 0.0000000 0.0000000 0.0000000 -2.6392406 0.0000000 0.0000000 0.0000000 -2.4554223 8 O -2.6392406 0.0000000 0.0000000 0.0000000 -2.6392406 0.0000000 0.0000000 0.0000000 -2.4554223 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000008 (yyy) 0.00000008 (yyy) 0.00000008 (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 2026-01-08 23:13:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:13:46]------------------------- 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): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.451483933790160 0.000000000000000 0.000000000000000 b -1.725741966895080 2.989072767416126 0.000000000000000 c 0.000000000000000 0.000000000000000 13.454179840000000 Atomic positions (fractional): 1 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 2 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 3 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 4 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 5 O 0.33333333333333 0.66666666666667 0.58167840066885 15.999 6 O 0.33333333333333 0.66666666666667 0.91832159933115 15.999 7 O 0.66666666666667 0.33333333333333 0.41832159933115 15.999 8 O 0.66666666666667 0.33333333333333 0.08167840066885 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.805935735160640 0.000000000000000 0.000000000000000 b -6.902967867580320 11.956291069664504 0.000000000000000 c 0.000000000000000 0.000000000000000 13.454179840000000 Atomic positions (fractional): 1 Cs 0.08333333333333 0.16666666666667 0.25000000000000 132.905 > 1 2 Cs 0.33333333333333 0.16666666666667 0.25000000000000 132.905 > 1 3 Cs 0.58333333333333 0.16666666666667 0.25000000000000 132.905 > 1 4 Cs 0.83333333333333 0.16666666666667 0.25000000000000 132.905 > 1 5 Cs 0.08333333333333 0.41666666666667 0.25000000000000 132.905 > 1 6 Cs 0.33333333333333 0.41666666666667 0.25000000000000 132.905 > 1 7 Cs 0.58333333333333 0.41666666666667 0.25000000000000 132.905 > 1 8 Cs 0.83333333333333 0.41666666666667 0.25000000000000 132.905 > 1 9 Cs 0.08333333333333 0.66666666666667 0.25000000000000 132.905 > 1 10 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 1 11 Cs 0.58333333333333 0.66666666666667 0.25000000000000 132.905 > 1 12 Cs 0.83333333333333 0.66666666666667 0.25000000000000 132.905 > 1 13 Cs 0.08333333333333 0.91666666666667 0.25000000000000 132.905 > 1 14 Cs 0.33333333333333 0.91666666666667 0.25000000000000 132.905 > 1 15 Cs 0.58333333333333 0.91666666666667 0.25000000000000 132.905 > 1 16 Cs 0.83333333333333 0.91666666666667 0.25000000000000 132.905 > 1 17 Cs 0.16666666666667 0.08333333333333 0.75000000000000 132.905 > 17 18 Cs 0.41666666666667 0.08333333333333 0.75000000000000 132.905 > 17 19 Cs 0.66666666666667 0.08333333333333 0.75000000000000 132.905 > 17 20 Cs 0.91666666666667 0.08333333333333 0.75000000000000 132.905 > 17 21 Cs 0.16666666666667 0.33333333333333 0.75000000000000 132.905 > 17 22 Cs 0.41666666666667 0.33333333333333 0.75000000000000 132.905 > 17 23 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 17 24 Cs 0.91666666666667 0.33333333333333 0.75000000000000 132.905 > 17 25 Cs 0.16666666666667 0.58333333333333 0.75000000000000 132.905 > 17 26 Cs 0.41666666666667 0.58333333333333 0.75000000000000 132.905 > 17 27 Cs 0.66666666666667 0.58333333333333 0.75000000000000 132.905 > 17 28 Cs 0.91666666666667 0.58333333333333 0.75000000000000 132.905 > 17 29 Cs 0.16666666666667 0.83333333333333 0.75000000000000 132.905 > 17 30 Cs 0.41666666666667 0.83333333333333 0.75000000000000 132.905 > 17 31 Cs 0.66666666666667 0.83333333333333 0.75000000000000 132.905 > 17 32 Cs 0.91666666666667 0.83333333333333 0.75000000000000 132.905 > 17 33 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 33 34 Tm 0.25000000000000 0.00000000000000 0.00000000000000 168.934 > 33 35 Tm 0.50000000000000 0.00000000000000 0.00000000000000 168.934 > 33 36 Tm 0.75000000000000 0.00000000000000 0.00000000000000 168.934 > 33 37 Tm 0.00000000000000 0.25000000000000 0.00000000000000 168.934 > 33 38 Tm 0.25000000000000 0.25000000000000 0.00000000000000 168.934 > 33 39 Tm 0.50000000000000 0.25000000000000 0.00000000000000 168.934 > 33 40 Tm 0.75000000000000 0.25000000000000 0.00000000000000 168.934 > 33 41 Tm 0.00000000000000 0.50000000000000 0.00000000000000 168.934 > 33 42 Tm 0.25000000000000 0.50000000000000 0.00000000000000 168.934 > 33 43 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 > 33 44 Tm 0.75000000000000 0.50000000000000 0.00000000000000 168.934 > 33 45 Tm 0.00000000000000 0.75000000000000 0.00000000000000 168.934 > 33 46 Tm 0.25000000000000 0.75000000000000 0.00000000000000 168.934 > 33 47 Tm 0.50000000000000 0.75000000000000 0.00000000000000 168.934 > 33 48 Tm 0.75000000000000 0.75000000000000 0.00000000000000 168.934 > 33 49 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 49 50 Tm 0.25000000000000 0.00000000000000 0.50000000000000 168.934 > 49 51 Tm 0.50000000000000 0.00000000000000 0.50000000000000 168.934 > 49 52 Tm 0.75000000000000 0.00000000000000 0.50000000000000 168.934 > 49 53 Tm 0.00000000000000 0.25000000000000 0.50000000000000 168.934 > 49 54 Tm 0.25000000000000 0.25000000000000 0.50000000000000 168.934 > 49 55 Tm 0.50000000000000 0.25000000000000 0.50000000000000 168.934 > 49 56 Tm 0.75000000000000 0.25000000000000 0.50000000000000 168.934 > 49 57 Tm 0.00000000000000 0.50000000000000 0.50000000000000 168.934 > 49 58 Tm 0.25000000000000 0.50000000000000 0.50000000000000 168.934 > 49 59 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 49 60 Tm 0.75000000000000 0.50000000000000 0.50000000000000 168.934 > 49 61 Tm 0.00000000000000 0.75000000000000 0.50000000000000 168.934 > 49 62 Tm 0.25000000000000 0.75000000000000 0.50000000000000 168.934 > 49 63 Tm 0.50000000000000 0.75000000000000 0.50000000000000 168.934 > 49 64 Tm 0.75000000000000 0.75000000000000 0.50000000000000 168.934 > 49 65 O 0.08333333333333 0.16666666666667 0.58167840066885 15.999 > 65 66 O 0.33333333333333 0.16666666666667 0.58167840066885 15.999 > 65 67 O 0.58333333333333 0.16666666666667 0.58167840066885 15.999 > 65 68 O 0.83333333333333 0.16666666666667 0.58167840066885 15.999 > 65 69 O 0.08333333333333 0.41666666666667 0.58167840066885 15.999 > 65 70 O 0.33333333333333 0.41666666666667 0.58167840066885 15.999 > 65 71 O 0.58333333333333 0.41666666666667 0.58167840066885 15.999 > 65 72 O 0.83333333333333 0.41666666666667 0.58167840066885 15.999 > 65 73 O 0.08333333333333 0.66666666666667 0.58167840066885 15.999 > 65 74 O 0.33333333333333 0.66666666666667 0.58167840066885 15.999 > 65 75 O 0.58333333333333 0.66666666666667 0.58167840066885 15.999 > 65 76 O 0.83333333333333 0.66666666666667 0.58167840066885 15.999 > 65 77 O 0.08333333333333 0.91666666666667 0.58167840066885 15.999 > 65 78 O 0.33333333333333 0.91666666666667 0.58167840066885 15.999 > 65 79 O 0.58333333333333 0.91666666666667 0.58167840066885 15.999 > 65 80 O 0.83333333333333 0.91666666666667 0.58167840066885 15.999 > 65 81 O 0.08333333333333 0.16666666666667 0.91832159933115 15.999 > 81 82 O 0.33333333333333 0.16666666666667 0.91832159933115 15.999 > 81 83 O 0.58333333333333 0.16666666666667 0.91832159933115 15.999 > 81 84 O 0.83333333333333 0.16666666666667 0.91832159933115 15.999 > 81 85 O 0.08333333333333 0.41666666666667 0.91832159933115 15.999 > 81 86 O 0.33333333333333 0.41666666666667 0.91832159933115 15.999 > 81 87 O 0.58333333333333 0.41666666666667 0.91832159933115 15.999 > 81 88 O 0.83333333333333 0.41666666666667 0.91832159933115 15.999 > 81 89 O 0.08333333333333 0.66666666666667 0.91832159933115 15.999 > 81 90 O 0.33333333333333 0.66666666666667 0.91832159933115 15.999 > 81 91 O 0.58333333333333 0.66666666666667 0.91832159933115 15.999 > 81 92 O 0.83333333333333 0.66666666666667 0.91832159933115 15.999 > 81 93 O 0.08333333333333 0.91666666666667 0.91832159933115 15.999 > 81 94 O 0.33333333333333 0.91666666666667 0.91832159933115 15.999 > 81 95 O 0.58333333333333 0.91666666666667 0.91832159933115 15.999 > 81 96 O 0.83333333333333 0.91666666666667 0.91832159933115 15.999 > 81 97 O 0.16666666666667 0.08333333333333 0.41832159933115 15.999 > 97 98 O 0.41666666666667 0.08333333333333 0.41832159933115 15.999 > 97 99 O 0.66666666666667 0.08333333333333 0.41832159933115 15.999 > 97 100 O 0.91666666666667 0.08333333333333 0.41832159933115 15.999 > 97 101 O 0.16666666666667 0.33333333333333 0.41832159933115 15.999 > 97 102 O 0.41666666666667 0.33333333333333 0.41832159933115 15.999 > 97 103 O 0.66666666666667 0.33333333333333 0.41832159933115 15.999 > 97 104 O 0.91666666666667 0.33333333333333 0.41832159933115 15.999 > 97 105 O 0.16666666666667 0.58333333333333 0.41832159933115 15.999 > 97 106 O 0.41666666666667 0.58333333333333 0.41832159933115 15.999 > 97 107 O 0.66666666666667 0.58333333333333 0.41832159933115 15.999 > 97 108 O 0.91666666666667 0.58333333333333 0.41832159933115 15.999 > 97 109 O 0.16666666666667 0.83333333333333 0.41832159933115 15.999 > 97 110 O 0.41666666666667 0.83333333333333 0.41832159933115 15.999 > 97 111 O 0.66666666666667 0.83333333333333 0.41832159933115 15.999 > 97 112 O 0.91666666666667 0.83333333333333 0.41832159933115 15.999 > 97 113 O 0.16666666666667 0.08333333333333 0.08167840066885 15.999 > 113 114 O 0.41666666666667 0.08333333333333 0.08167840066885 15.999 > 113 115 O 0.66666666666667 0.08333333333333 0.08167840066885 15.999 > 113 116 O 0.91666666666667 0.08333333333333 0.08167840066885 15.999 > 113 117 O 0.16666666666667 0.33333333333333 0.08167840066885 15.999 > 113 118 O 0.41666666666667 0.33333333333333 0.08167840066885 15.999 > 113 119 O 0.66666666666667 0.33333333333333 0.08167840066885 15.999 > 113 120 O 0.91666666666667 0.33333333333333 0.08167840066885 15.999 > 113 121 O 0.16666666666667 0.58333333333333 0.08167840066885 15.999 > 113 122 O 0.41666666666667 0.58333333333333 0.08167840066885 15.999 > 113 123 O 0.66666666666667 0.58333333333333 0.08167840066885 15.999 > 113 124 O 0.91666666666667 0.58333333333333 0.08167840066885 15.999 > 113 125 O 0.16666666666667 0.83333333333333 0.08167840066885 15.999 > 113 126 O 0.41666666666667 0.83333333333333 0.08167840066885 15.999 > 113 127 O 0.66666666666667 0.83333333333333 0.08167840066885 15.999 > 113 128 O 0.91666666666667 0.83333333333333 0.08167840066885 15.999 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2800041 -0.0000000 0.0000000 0.0000000 4.2800041 0.0000000 0.0000000 0.0000000 4.2076372 -------------------------- Born effective charges -------------------------- 1 Cs 1.1069290 0.0000000 0.0000000 -0.0000000 1.1069290 0.0000000 0.0000000 0.0000000 2.0120753 2 Cs 1.1069290 0.0000000 0.0000000 -0.0000000 1.1069290 0.0000000 0.0000000 0.0000000 2.0120753 3 Tm 4.1715521 -0.0000000 0.0000000 0.0000000 4.1715521 0.0000000 0.0000000 0.0000000 2.8987693 4 Tm 4.1715521 -0.0000000 0.0000000 0.0000000 4.1715521 0.0000000 0.0000000 0.0000000 2.8987693 5 O -2.6392406 0.0000000 0.0000000 0.0000000 -2.6392406 0.0000000 0.0000000 0.0000000 -2.4554223 6 O -2.6392406 0.0000000 0.0000000 0.0000000 -2.6392406 0.0000000 0.0000000 0.0000000 -2.4554223 7 O -2.6392406 0.0000000 0.0000000 0.0000000 -2.6392406 0.0000000 0.0000000 0.0000000 -2.4554223 8 O -2.6392406 0.0000000 0.0000000 0.0000000 -2.6392406 0.0000000 0.0000000 0.0000000 -2.4554223 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000008 (yyy) 0.00000008 (yyy) 0.00000008 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 17 17 4 ] 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: 0.80, Number of G-points: 291, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/99) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 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 1.072 ( 0.000 0.000 0.000) 0.000 1.072 ( 0.000 0.000 0.000) 0.000 1.428 ( 0.000 0.000 0.000) 0.000 1.428 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 6.794 ( 0.000 0.000 0.000) 0.000 6.794 ( 0.000 0.000 0.000) 0.000 6.834 ( 0.000 0.000 0.000) 0.000 6.834 ( 0.000 0.000 0.000) 0.000 9.217 ( 0.000 0.000 0.000) 0.000 10.809 ( 0.000 0.000 0.000) 0.000 10.809 ( 0.000 0.000 0.000) 0.000 10.836 ( 0.000 0.000 0.000) 0.000 10.836 ( 0.000 0.000 0.000) 0.000 14.226 ( 0.000 0.000 0.000) 0.000 14.272 ( 0.000 0.000 0.000) 0.000 14.293 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/99) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 15.032 8.678 0.000) 17.357 0.596 ( 25.239 14.572 0.000) 29.144 1.002 ( 42.745 24.679 0.000) 49.358 1.260 ( 14.827 8.560 0.000) 17.120 1.475 ( 29.255 16.891 0.000) 33.781 1.478 ( 4.248 2.453 0.000) 4.905 1.619 ( 15.297 8.832 0.000) 17.663 1.842 ( 4.945 2.855 0.000) 5.710 1.993 ( 16.461 9.504 0.000) 19.007 2.870 ( 0.043 0.025 0.000) 0.050 3.242 ( -9.801 -5.659 0.000) 11.317 3.659 ( -0.162 -0.093 0.000) 0.187 6.882 ( 7.558 4.364 0.000) 8.727 6.908 ( 6.386 3.687 0.000) 7.374 7.440 ( 48.255 27.860 0.000) 55.720 9.068 ( -12.075 -6.971 0.000) 13.943 10.564 ( -22.735 -13.126 0.000) 26.253 10.779 ( -2.586 -1.493 0.000) 2.986 10.804 ( -2.754 -1.590 0.000) 3.181 10.892 ( 6.419 3.706 0.000) 7.412 13.574 ( -20.748 -11.979 0.000) 23.958 14.121 ( -14.433 -8.333 0.000) 16.665 14.269 ( 0.002 0.001 0.000) 0.003 14.439 ( 11.558 6.673 0.000) 13.346 ======================= Grid point 2 (3/99) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 14.394 8.310 0.000) 16.620 1.129 ( 21.365 12.335 0.000) 24.670 1.612 ( 7.258 4.190 0.000) 8.381 1.659 ( 18.848 10.882 0.000) 21.764 1.905 ( 35.895 20.724 0.000) 41.448 2.004 ( 9.093 5.250 0.000) 10.500 2.030 ( 18.663 10.775 0.000) 21.550 2.149 ( 24.973 14.418 0.000) 28.836 2.509 ( 28.206 16.285 0.000) 32.569 2.911 ( 4.824 2.785 0.000) 5.570 3.106 ( 1.232 0.711 0.000) 1.422 3.654 ( -0.173 -0.100 0.000) 0.200 7.112 ( 11.184 6.457 0.000) 12.914 7.121 ( 13.048 7.533 0.000) 15.066 8.575 ( 45.100 26.039 0.000) 52.078 8.729 ( -16.314 -9.419 0.000) 18.838 9.896 ( -33.610 -19.405 0.000) 38.809 10.698 ( -4.301 -2.483 0.000) 4.966 10.716 ( -4.798 -2.770 0.000) 5.540 11.054 ( 7.009 4.047 0.000) 8.094 13.042 ( -25.586 -14.772 0.000) 29.544 13.685 ( -22.804 -13.166 0.000) 26.332 14.292 ( 2.446 1.412 0.000) 2.824 14.665 ( 8.178 4.721 0.000) 9.443 ======================= Grid point 3 (4/99) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 12.876 7.434 0.000) 14.868 1.560 ( 16.612 9.591 0.000) 19.182 1.796 ( 8.656 4.998 0.000) 9.996 2.077 ( 17.423 10.059 0.000) 20.119 2.243 ( 11.631 6.715 0.000) 13.430 2.388 ( 12.398 7.158 0.000) 14.316 2.409 ( -0.541 -0.312 0.000) 0.625 2.623 ( 27.880 16.096 0.000) 32.193 3.129 ( 16.403 9.470 0.000) 18.941 3.240 ( 32.597 18.820 0.000) 37.640 3.442 ( 25.597 14.778 0.000) 29.556 3.654 ( 0.447 0.258 0.000) 0.517 7.396 ( 13.407 7.740 0.000) 15.481 7.449 ( 15.161 8.753 0.000) 17.506 8.358 ( -15.205 -8.779 0.000) 17.558 9.138 ( -31.236 -18.034 0.000) 36.069 9.363 ( 23.487 13.560 0.000) 27.121 10.595 ( -4.590 -2.650 0.000) 5.300 10.595 ( -5.687 -3.283 0.000) 6.567 11.191 ( 4.839 2.794 0.000) 5.588 12.425 ( -28.420 -16.408 0.000) 32.816 13.128 ( -25.467 -14.704 0.000) 29.407 14.387 ( 5.628 3.249 0.000) 6.498 14.813 ( 4.901 2.830 0.000) 5.659 ======================= Grid point 4 (5/99) ======================= q-point: ( 0.24 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 10.411 6.011 0.000) 12.021 1.890 ( 12.653 7.305 0.000) 14.611 1.995 ( 8.697 5.021 0.000) 10.042 2.301 ( -6.962 -4.020 0.000) 8.039 2.440 ( 14.435 8.334 0.000) 16.669 2.514 ( 11.824 6.827 0.000) 13.654 2.634 ( 10.385 5.996 0.000) 11.991 3.199 ( 23.031 13.297 0.000) 26.594 3.541 ( 18.811 10.861 0.000) 21.721 3.638 ( -0.479 -0.276 0.000) 0.553 3.981 ( 31.078 17.943 0.000) 35.885 4.097 ( 28.249 16.310 0.000) 32.619 7.705 ( 13.503 7.796 0.000) 15.592 7.790 ( 14.606 8.433 0.000) 16.866 8.067 ( -9.866 -5.696 0.000) 11.392 8.539 ( -20.490 -11.830 0.000) 23.660 9.688 ( 6.869 3.966 0.000) 7.932 10.464 ( -5.759 -3.325 0.000) 6.650 10.497 ( -3.980 -2.298 0.000) 4.596 11.272 ( 2.384 1.376 0.000) 2.752 11.764 ( -29.425 -16.989 0.000) 33.977 12.559 ( -24.034 -13.876 0.000) 27.752 14.522 ( 5.585 3.225 0.000) 6.450 14.893 ( 2.282 1.318 0.000) 2.635 ======================= Grid point 5 (6/99) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 7.449 4.301 0.000) 8.602 2.132 ( -7.554 -4.362 0.000) 8.723 2.142 ( 9.615 5.551 0.000) 11.102 2.184 ( 7.785 4.495 0.000) 8.990 2.731 ( 11.178 6.454 0.000) 12.907 2.766 ( 10.145 5.857 0.000) 11.714 2.873 ( 10.226 5.904 0.000) 11.807 3.611 ( -2.076 -1.198 0.000) 2.397 3.672 ( 18.580 10.727 0.000) 21.455 3.934 ( 15.117 8.728 0.000) 17.455 4.624 ( 25.251 14.579 0.000) 29.157 4.689 ( 23.393 13.506 0.000) 27.012 7.928 ( -2.145 -1.238 0.000) 2.477 8.006 ( 13.053 7.536 0.000) 15.073 8.110 ( 13.713 7.917 0.000) 15.835 8.239 ( -5.511 -3.182 0.000) 6.364 9.750 ( -0.113 -0.065 0.000) 0.130 10.331 ( -6.092 -3.517 0.000) 7.034 10.408 ( -4.105 -2.370 0.000) 4.740 11.103 ( -28.478 -16.442 0.000) 32.883 11.305 ( 0.737 0.426 0.000) 0.851 12.055 ( -20.021 -11.559 0.000) 23.118 14.616 ( 2.326 1.343 0.000) 2.686 14.920 ( 0.108 0.062 0.000) 0.125 ======================= Grid point 6 (7/99) ======================= q-point: ( 0.35 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 4.279 2.470 0.000) 4.941 1.974 ( -5.960 -3.441 0.000) 6.882 2.327 ( 6.656 3.843 0.000) 7.686 2.345 ( 6.389 3.689 0.000) 7.377 2.948 ( 7.972 4.603 0.000) 9.206 2.969 ( 7.586 4.380 0.000) 8.759 3.072 ( 6.824 3.940 0.000) 7.879 3.541 ( -4.036 -2.330 0.000) 4.661 4.040 ( 13.704 7.912 0.000) 15.824 4.215 ( 9.711 5.607 0.000) 11.214 5.125 ( 18.819 10.865 0.000) 21.730 5.150 ( 17.081 9.862 0.000) 19.723 7.963 ( 4.653 2.687 0.000) 5.373 8.283 ( 8.735 5.043 0.000) 10.086 8.301 ( 12.868 7.429 0.000) 14.858 8.420 ( 13.634 7.872 0.000) 15.744 9.724 ( -1.669 -0.963 0.000) 1.927 10.181 ( -7.224 -4.171 0.000) 8.341 10.298 ( -5.782 -3.338 0.000) 6.677 10.484 ( -25.746 -14.865 0.000) 29.729 11.315 ( 0.304 0.176 0.000) 0.352 11.656 ( -15.032 -8.679 0.000) 17.358 14.625 ( -1.309 -0.756 0.000) 1.512 14.903 ( -1.464 -0.845 0.000) 1.691 ======================= Grid point 7 (8/99) ======================= q-point: ( 0.41 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 0.318 0.184 0.000) 0.367 1.881 ( -1.913 -1.105 0.000) 2.209 2.447 ( 3.928 2.268 0.000) 4.535 2.467 ( 4.197 2.423 0.000) 4.846 3.094 ( 4.812 2.778 0.000) 5.557 3.109 ( 4.673 2.698 0.000) 5.396 3.174 ( 2.273 1.312 0.000) 2.625 3.440 ( -4.431 -2.558 0.000) 5.116 4.292 ( 8.453 4.880 0.000) 9.761 4.384 ( 5.407 3.122 0.000) 6.244 5.465 ( 10.619 6.131 0.000) 12.262 5.478 ( 12.118 6.996 0.000) 13.992 8.103 ( 6.686 3.860 0.000) 7.721 8.583 ( 11.586 6.689 0.000) 13.379 8.589 ( 16.913 9.765 0.000) 19.530 8.723 ( 12.618 7.285 0.000) 14.570 9.686 ( -1.556 -0.899 0.000) 1.797 9.939 ( -22.193 -12.813 0.000) 25.626 10.006 ( -7.833 -4.522 0.000) 9.045 10.145 ( -7.362 -4.250 0.000) 8.501 11.324 ( 0.541 0.313 0.000) 0.625 11.374 ( -9.724 -5.614 0.000) 11.228 14.572 ( -2.858 -1.650 0.000) 3.301 14.862 ( -1.868 -1.078 0.000) 2.157 ======================= Grid point 8 (9/99) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( -0.794 -0.458 0.000) 0.917 1.870 ( 0.202 0.116 0.000) 0.233 2.507 ( 1.331 0.769 0.000) 1.537 2.532 ( 1.431 0.826 0.000) 1.653 3.167 ( 1.616 0.933 0.000) 1.866 3.180 ( 1.580 0.912 0.000) 1.825 3.196 ( 0.203 0.117 0.000) 0.234 3.362 ( -1.973 -1.139 0.000) 2.278 4.422 ( 2.909 1.680 0.000) 3.359 4.465 ( 1.751 1.011 0.000) 2.022 5.629 ( 3.671 2.120 0.000) 4.239 5.666 ( 4.265 2.462 0.000) 4.925 8.223 ( 3.089 1.783 0.000) 3.567 8.791 ( 5.545 3.202 0.000) 6.403 8.953 ( 6.229 3.596 0.000) 7.193 9.002 ( 18.322 10.578 0.000) 21.156 9.470 ( -18.980 -10.958 0.000) 21.916 9.659 ( -0.707 -0.408 0.000) 0.816 9.857 ( -4.220 -2.436 0.000) 4.873 9.998 ( -4.366 -2.521 0.000) 5.042 11.221 ( -3.497 -2.019 0.000) 4.038 11.336 ( 0.353 0.204 0.000) 0.408 14.518 ( -1.439 -0.831 0.000) 1.662 14.829 ( -0.848 -0.489 0.000) 0.979 ======================= Grid point 18 (10/99) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 8.435 14.610 0.000) 16.870 1.007 ( 13.496 23.376 0.000) 26.992 1.555 ( 11.167 19.341 0.000) 22.334 1.574 ( 4.777 8.273 0.000) 9.553 1.677 ( 21.263 36.829 0.000) 42.526 1.908 ( 10.728 18.582 0.000) 21.456 1.957 ( 4.995 8.652 0.000) 9.991 1.977 ( 16.646 28.832 0.000) 33.293 2.341 ( 14.483 25.085 0.000) 28.966 2.887 ( 1.542 2.670 0.000) 3.083 3.114 ( -2.329 -4.035 0.000) 4.659 3.655 ( -0.116 -0.200 0.000) 0.231 7.052 ( 6.162 10.672 0.000) 12.323 7.054 ( 7.329 12.694 0.000) 14.658 8.281 ( 28.372 49.142 0.000) 56.744 8.827 ( -9.316 -16.135 0.000) 18.631 10.105 ( -18.433 -31.927 0.000) 36.867 10.727 ( -2.120 -3.673 0.000) 4.241 10.732 ( -2.826 -4.895 0.000) 5.652 11.008 ( 4.051 7.016 0.000) 8.102 13.197 ( -14.028 -24.297 0.000) 28.055 13.821 ( -12.124 -20.999 0.000) 24.247 14.279 ( 0.829 1.435 0.000) 1.657 14.609 ( 5.069 8.779 0.000) 10.137 ======================= Grid point 19 (11/99) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 10.242 11.726 0.000) 15.569 1.444 ( 13.156 17.937 0.000) 22.244 1.747 ( 5.978 9.254 0.000) 11.017 1.958 ( 13.304 18.223 0.000) 22.562 2.171 ( 8.118 11.591 0.000) 14.151 2.267 ( 11.633 12.043 0.000) 16.744 2.379 ( 23.124 25.525 0.000) 34.442 2.381 ( 5.574 5.691 0.000) 7.966 2.946 ( 24.239 26.967 0.000) 36.259 3.026 ( 9.587 9.956 0.000) 13.822 3.248 ( 14.766 16.128 0.000) 21.867 3.652 ( -0.058 -0.149 0.000) 0.160 7.310 ( 9.587 13.276 0.000) 16.375 7.357 ( 10.922 15.959 0.000) 19.339 8.482 ( -12.275 -14.525 0.000) 19.018 9.132 ( 24.127 26.724 0.000) 36.004 9.404 ( -25.672 -28.991 0.000) 38.724 10.624 ( -3.483 -5.877 0.000) 6.832 10.642 ( -3.681 -3.126 0.000) 4.829 11.139 ( 4.446 4.076 0.000) 6.032 12.659 ( -20.951 -23.263 0.000) 31.307 13.339 ( -18.983 -21.024 0.000) 28.326 14.339 ( 3.487 3.329 0.000) 4.821 14.754 ( 4.570 3.585 0.000) 5.808 ======================= Grid point 20 (12/99) ======================= q-point: ( 0.18 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 9.595 9.018 0.000) 13.168 1.802 ( 10.445 14.149 0.000) 17.587 1.950 ( 6.126 10.427 0.000) 12.093 2.337 ( 7.308 10.599 0.000) 12.875 2.363 ( -0.235 1.004 0.000) 1.031 2.443 ( 8.821 13.179 0.000) 15.859 2.530 ( 9.285 7.461 0.000) 11.912 2.969 ( 21.171 18.271 0.000) 27.965 3.361 ( 15.761 13.834 0.000) 20.971 3.643 ( -0.029 0.383 0.000) 0.384 3.673 ( 28.237 24.209 0.000) 37.194 3.823 ( 24.657 21.283 0.000) 32.572 7.619 ( 10.129 14.382 0.000) 17.591 7.712 ( 10.685 17.551 0.000) 20.548 8.159 ( -10.102 -10.777 0.000) 14.771 8.740 ( -21.414 -21.248 0.000) 30.167 9.600 ( 10.711 9.706 0.000) 14.454 10.505 ( -3.905 -5.139 0.000) 6.454 10.549 ( -4.120 -1.937 0.000) 4.553 11.231 ( 3.337 1.048 0.000) 3.498 12.043 ( -24.818 -21.834 0.000) 33.055 12.795 ( -21.303 -18.325 0.000) 28.100 14.451 ( 5.445 2.881 0.000) 6.160 14.837 ( 3.639 -0.697 0.000) 3.705 ======================= Grid point 21 (13/99) ======================= q-point: ( 0.24 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 7.699 6.307 0.000) 9.953 2.085 ( 7.730 12.108 0.000) 14.365 2.153 ( 5.191 10.812 0.000) 11.993 2.201 ( -6.495 -5.958 0.000) 8.814 2.672 ( 8.664 14.883 0.000) 17.221 2.715 ( 7.676 13.172 0.000) 15.246 2.762 ( 9.651 7.074 0.000) 11.967 3.466 ( 18.832 13.324 0.000) 23.069 3.629 ( -1.204 -0.815 0.000) 1.454 3.765 ( 15.653 11.435 0.000) 19.385 4.351 ( 25.545 19.117 0.000) 31.906 4.440 ( 23.454 18.096 0.000) 29.624 7.920 ( 8.974 12.363 0.000) 15.277 7.947 ( -3.907 -5.418 0.000) 6.680 8.057 ( 8.445 17.583 0.000) 19.506 8.309 ( -9.674 -9.738 0.000) 13.726 9.746 ( 1.580 1.834 0.000) 2.420 10.391 ( -4.670 -3.391 0.000) 5.771 10.466 ( -4.200 -0.575 0.000) 4.240 11.276 ( 2.154 -1.026 0.000) 2.386 11.399 ( -26.326 -19.692 0.000) 32.876 12.276 ( -20.171 -14.286 0.000) 24.718 14.556 ( 4.625 -0.169 0.000) 4.628 14.869 ( 2.870 -3.896 0.000) 4.839 ======================= Grid point 22 (14/99) ======================= q-point: ( 0.29 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 5.305 3.824 0.000) 6.540 2.034 ( -6.123 -5.407 0.000) 8.168 2.305 ( 4.861 10.823 0.000) 11.864 2.334 ( 3.575 10.560 0.000) 11.149 2.932 ( 5.222 13.730 0.000) 14.689 2.953 ( 4.800 12.658 0.000) 13.538 2.985 ( 8.673 5.625 0.000) 10.337 3.580 ( -3.010 -1.981 0.000) 3.604 3.869 ( 15.552 8.961 0.000) 17.949 4.092 ( 11.655 7.040 0.000) 13.616 4.906 ( 20.529 13.732 0.000) 24.698 4.956 ( 18.670 13.234 0.000) 22.885 7.908 ( 2.923 -0.451 0.000) 2.957 8.100 ( 7.970 -2.587 0.000) 8.379 8.306 ( 5.391 14.012 0.000) 15.013 8.369 ( 7.721 17.526 0.000) 19.151 9.741 ( -1.488 -0.992 0.000) 1.788 10.270 ( -6.815 -2.078 0.000) 7.125 10.382 ( -5.883 0.160 0.000) 5.885 10.775 ( -25.532 -16.476 0.000) 30.387 11.293 ( 1.584 -1.672 0.000) 2.303 11.839 ( -16.841 -10.073 0.000) 19.623 14.595 ( 2.036 -3.476 0.000) 4.028 14.862 ( 2.023 -5.848 0.000) 6.188 ======================= Grid point 23 (15/99) ======================= q-point: ( 0.35 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 2.174 1.418 0.000) 2.596 1.903 ( -3.425 -3.640 0.000) 4.998 2.462 ( 1.688 9.721 0.000) 9.867 2.478 ( 1.631 9.584 0.000) 9.722 3.116 ( 3.080 6.512 0.000) 7.204 3.120 ( 1.641 12.614 0.000) 12.720 3.154 ( 2.906 8.351 0.000) 8.843 3.490 ( -4.468 -2.637 0.000) 5.188 4.168 ( 11.432 4.941 0.000) 12.454 4.302 ( 7.517 3.108 0.000) 8.135 5.320 ( 15.054 8.650 0.000) 17.362 5.333 ( 13.076 8.509 0.000) 15.601 8.017 ( 7.264 3.069 0.000) 7.886 8.297 ( 16.922 -0.231 0.000) 16.924 8.586 ( 7.809 17.032 0.000) 18.737 8.665 ( 7.558 15.687 0.000) 17.412 9.704 ( -1.141 -0.994 0.000) 1.513 10.089 ( -12.256 -6.104 0.000) 13.692 10.238 ( -20.392 -8.214 0.000) 21.984 10.256 ( -8.838 -0.704 0.000) 8.866 11.304 ( 1.540 -1.131 0.000) 1.910 11.509 ( -12.477 -6.024 0.000) 13.856 14.564 ( -0.186 -5.169 0.000) 5.172 14.828 ( 1.387 -6.489 0.000) 6.636 ======================= Grid point 24 (16/99) ======================= q-point: ( 0.41 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( -0.896 -0.571 0.000) 1.062 1.857 ( 0.439 -1.398 0.000) 1.465 2.555 ( -1.296 8.587 0.000) 8.685 2.572 ( -0.871 8.010 0.000) 8.057 3.185 ( 1.185 0.978 0.000) 1.536 3.236 ( -1.867 11.367 0.000) 11.519 3.254 ( -2.327 10.967 0.000) 11.211 3.393 ( -3.681 -1.903 0.000) 4.143 4.354 ( 6.650 1.274 0.000) 6.771 4.418 ( 4.313 0.190 0.000) 4.317 5.567 ( 7.025 4.025 0.000) 8.097 5.584 ( 8.642 3.602 0.000) 9.362 8.172 ( 5.854 3.384 0.000) 6.762 8.622 ( 18.216 1.629 0.000) 18.289 8.877 ( 8.315 12.370 0.000) 14.905 8.912 ( 5.605 10.020 0.000) 11.481 9.702 ( -0.019 3.634 0.000) 3.634 9.709 ( -18.830 -6.334 0.000) 19.867 9.964 ( -10.740 -1.550 0.000) 10.851 10.074 ( -9.586 -3.018 0.000) 10.049 11.300 ( -7.443 -1.714 0.000) 7.638 11.322 ( 1.285 -0.532 0.000) 1.391 14.506 ( -0.305 -4.780 0.000) 4.789 14.790 ( 1.637 -6.021 0.000) 6.240 ======================= Grid point 25 (17/99) ======================= q-point: ( 0.47 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 0.044 -0.076 0.000) 0.088 1.859 ( 0.726 -1.258 0.000) 1.452 2.586 ( -4.119 7.135 0.000) 8.239 2.605 ( -3.662 6.342 0.000) 7.323 3.197 ( -0.023 0.039 0.000) 0.045 3.278 ( -5.838 10.113 0.000) 11.677 3.288 ( -5.670 9.821 0.000) 11.340 3.348 ( 0.165 -0.285 0.000) 0.329 4.417 ( 1.220 -2.112 0.000) 2.439 4.455 ( 1.177 -2.039 0.000) 2.354 5.648 ( 0.170 -0.294 0.000) 0.340 5.677 ( 0.813 -1.408 0.000) 1.625 8.245 ( -0.283 0.491 0.000) 0.567 8.830 ( -0.230 0.398 0.000) 0.459 9.015 ( -1.239 2.146 0.000) 2.479 9.037 ( 6.552 -11.348 0.000) 13.104 9.471 ( -9.414 16.306 0.000) 18.828 9.751 ( -5.687 9.851 0.000) 11.375 9.845 ( -0.262 0.453 0.000) 0.524 9.939 ( 1.903 -3.297 0.000) 3.807 11.227 ( -1.441 2.495 0.000) 2.881 11.331 ( 0.424 -0.735 0.000) 0.849 14.477 ( 1.853 -3.210 0.000) 3.707 14.773 ( 2.924 -5.065 0.000) 5.849 ======================= Grid point 37 (18/99) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 6.746 11.685 0.000) 13.492 1.788 ( 9.571 16.578 0.000) 19.142 1.957 ( 6.693 11.592 0.000) 13.386 2.333 ( 11.038 19.118 0.000) 22.076 2.370 ( -2.870 -4.971 0.000) 5.740 2.438 ( 8.413 14.571 0.000) 16.825 2.484 ( 6.146 10.646 0.000) 12.293 2.872 ( 13.946 24.155 0.000) 27.892 3.293 ( 9.842 17.048 0.000) 19.685 3.542 ( 18.402 31.872 0.000) 36.803 3.648 ( -0.152 -0.263 0.000) 0.304 3.708 ( 16.171 28.009 0.000) 32.342 7.610 ( 9.466 16.396 0.000) 18.933 7.718 ( 11.407 19.758 0.000) 22.815 8.193 ( -8.069 -13.976 0.000) 16.139 8.823 ( -16.333 -28.289 0.000) 32.666 9.549 ( 8.705 15.077 0.000) 17.410 10.509 ( -3.099 -5.367 0.000) 6.198 10.579 ( -1.824 -3.160 0.000) 3.649 11.203 ( 1.304 2.259 0.000) 2.609 12.152 ( -16.041 -27.784 0.000) 32.082 12.892 ( -13.678 -23.691 0.000) 27.356 14.416 ( 2.393 4.144 0.000) 4.785 14.795 ( 0.359 0.622 0.000) 0.718 ======================= Grid point 38 (19/99) ======================= q-point: ( 0.18 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 6.413 8.359 0.000) 10.535 2.092 ( 7.899 15.064 0.000) 17.009 2.188 ( 5.733 13.301 0.000) 14.484 2.236 ( -5.083 -7.056 0.000) 8.697 2.678 ( 7.665 8.720 0.000) 11.610 2.693 ( 9.280 18.458 0.000) 20.660 2.748 ( 7.777 16.042 0.000) 17.828 3.322 ( 14.769 17.244 0.000) 22.704 3.637 ( -0.691 -0.746 0.000) 1.017 3.650 ( 12.354 14.921 0.000) 19.371 4.164 ( 20.755 25.045 0.000) 32.527 4.275 ( 19.089 23.554 0.000) 30.318 7.913 ( 7.028 12.554 0.000) 14.387 7.957 ( -4.983 -8.125 0.000) 9.531 8.109 ( 9.318 20.671 0.000) 22.674 8.365 ( -9.956 -13.755 0.000) 16.980 9.736 ( 2.844 4.124 0.000) 5.010 10.421 ( -2.481 -2.861 0.000) 3.787 10.525 ( -2.371 -0.098 0.000) 2.373 11.228 ( 1.317 -1.277 0.000) 1.834 11.583 ( -20.033 -24.619 0.000) 31.740 12.430 ( -15.717 -18.320 0.000) 24.138 14.486 ( 2.812 0.438 0.000) 2.846 14.785 ( 0.859 -4.317 0.000) 4.402 ======================= Grid point 39 (20/99) ======================= q-point: ( 0.24 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 5.070 5.273 0.000) 7.315 2.074 ( -5.547 -6.830 0.000) 8.799 2.352 ( 5.248 14.725 0.000) 15.632 2.405 ( 3.508 14.349 0.000) 14.772 2.896 ( 8.419 6.852 0.000) 10.855 3.006 ( 5.909 18.482 0.000) 19.404 3.024 ( 5.333 17.143 0.000) 17.953 3.604 ( -1.928 -1.709 0.000) 2.577 3.708 ( 14.069 11.087 0.000) 17.913 3.976 ( 10.965 9.736 0.000) 14.663 4.717 ( 19.005 17.741 0.000) 25.999 4.791 ( 17.475 17.125 0.000) 24.468 7.861 ( 0.637 -2.589 0.000) 2.667 7.966 ( 1.462 -7.653 0.000) 7.791 8.369 ( 5.070 15.345 0.000) 16.161 8.453 ( 6.528 21.088 0.000) 22.075 9.755 ( -1.335 -1.205 0.000) 1.798 10.360 ( -3.972 0.806 0.000) 4.053 10.494 ( -4.127 3.972 0.000) 5.728 11.002 ( -21.603 -20.378 0.000) 29.698 11.231 ( 2.130 -3.526 0.000) 4.120 12.010 ( -15.429 -12.652 0.000) 19.953 14.513 ( 2.308 -4.023 0.000) 4.638 14.748 ( 2.048 -8.022 0.000) 8.279 ======================= Grid point 40 (21/99) ======================= q-point: ( 0.29 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 3.160 2.689 0.000) 4.150 1.925 ( -4.354 -5.604 0.000) 7.097 2.556 ( 1.873 14.306 0.000) 14.428 2.584 ( 0.720 14.446 0.000) 14.464 3.075 ( 5.778 4.027 0.000) 7.043 3.251 ( 1.705 17.671 0.000) 17.753 3.265 ( 2.393 18.102 0.000) 18.260 3.539 ( -3.555 -1.527 0.000) 3.869 4.015 ( 12.100 5.638 0.000) 13.349 4.205 ( 7.734 4.404 0.000) 8.900 5.152 ( 15.373 10.831 0.000) 18.805 5.196 ( 13.776 10.717 0.000) 17.453 7.926 ( 6.362 2.576 0.000) 6.863 8.018 ( 12.324 -4.185 0.000) 13.015 8.639 ( 6.380 17.070 0.000) 18.224 8.745 ( 4.461 18.966 0.000) 19.484 9.702 ( -1.249 -3.111 0.000) 3.352 10.261 ( -10.547 -0.770 0.000) 10.575 10.435 ( -8.975 5.691 0.000) 10.627 10.483 ( -18.761 -10.288 0.000) 21.396 11.242 ( 3.290 -3.341 0.000) 4.689 11.665 ( -13.089 -7.618 0.000) 15.144 14.489 ( 1.422 -6.775 0.000) 6.923 14.702 ( 3.067 -9.948 0.000) 10.410 ======================= Grid point 41 (22/99) ======================= q-point: ( 0.35 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( -0.030 0.179 0.000) 0.182 1.834 ( -0.638 -3.297 0.000) 3.359 2.695 ( -1.495 13.192 0.000) 13.276 2.710 ( -2.347 13.735 0.000) 13.934 3.170 ( 2.200 1.957 0.000) 2.944 3.379 ( -1.908 4.990 0.000) 5.343 3.449 ( -2.296 18.442 0.000) 18.585 3.493 ( -4.930 11.239 0.000) 12.273 4.229 ( 9.029 1.108 0.000) 9.096 4.334 ( 5.166 0.082 0.000) 5.167 5.453 ( 11.048 4.595 0.000) 11.966 5.470 ( 9.383 4.972 0.000) 10.619 8.095 ( 7.801 5.207 0.000) 9.379 8.281 ( 20.185 -1.057 0.000) 20.213 8.888 ( 5.024 10.917 0.000) 12.017 8.961 ( 2.095 12.412 0.000) 12.587 9.688 ( 2.894 -0.828 0.000) 3.010 9.944 ( -14.719 -7.871 0.000) 16.691 10.216 ( -16.183 6.999 0.000) 17.631 10.292 ( -13.909 5.254 0.000) 14.868 11.274 ( 3.184 -1.854 0.000) 3.684 11.423 ( -9.063 -2.758 0.000) 9.473 14.439 ( 1.032 -7.061 0.000) 7.136 14.660 ( 3.796 -10.226 0.000) 10.908 ======================= Grid point 42 (23/99) ======================= q-point: ( 0.41 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( -0.831 -0.529 0.000) 0.985 1.823 ( 1.439 -2.117 0.000) 2.559 2.764 ( -4.396 11.035 0.000) 11.878 2.774 ( -5.571 12.951 0.000) 14.098 3.201 ( -0.007 1.232 0.000) 1.232 3.347 ( -1.056 -1.368 0.000) 1.729 3.544 ( -7.444 17.743 0.000) 19.241 3.546 ( -8.270 18.133 0.000) 19.930 4.342 ( 4.883 -2.379 0.000) 5.432 4.390 ( 3.247 -3.119 0.000) 4.502 5.611 ( 4.130 0.110 0.000) 4.132 5.613 ( 5.296 -0.872 0.000) 5.367 8.245 ( 2.887 4.191 0.000) 5.089 8.635 ( 20.987 -0.969 0.000) 21.009 8.925 ( -5.256 -6.297 0.000) 8.202 9.050 ( -0.306 3.545 0.000) 3.558 9.785 ( -0.236 4.364 0.000) 4.370 9.795 ( 8.048 1.028 0.000) 8.113 9.992 ( -20.686 13.138 0.000) 24.505 10.089 ( -16.261 8.754 0.000) 18.467 11.303 ( 1.809 -1.399 0.000) 2.287 11.304 ( -4.450 1.794 0.000) 4.798 14.398 ( 1.975 -5.782 0.000) 6.110 14.634 ( 4.708 -9.579 0.000) 10.674 ======================= Grid point 55 (24/99) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 3.757 6.507 0.000) 7.514 2.088 ( -4.486 -7.770 0.000) 8.972 2.385 ( 8.329 14.427 0.000) 16.659 2.455 ( 7.694 13.326 0.000) 15.387 2.853 ( 5.214 9.032 0.000) 10.429 3.053 ( 10.227 17.714 0.000) 20.455 3.070 ( 9.315 16.134 0.000) 18.630 3.612 ( -1.061 -1.837 0.000) 2.121 3.638 ( 8.467 14.666 0.000) 16.935 3.928 ( 7.412 12.838 0.000) 14.824 4.637 ( 13.016 22.544 0.000) 26.032 4.722 ( 12.315 21.330 0.000) 24.630 7.842 ( -1.548 -2.682 0.000) 3.097 7.914 ( -4.563 -7.903 0.000) 9.125 8.405 ( 7.857 13.609 0.000) 15.715 8.509 ( 10.938 18.946 0.000) 21.876 9.761 ( -0.885 -1.532 0.000) 1.769 10.401 ( 0.376 0.650 0.000) 0.751 10.560 ( 2.085 3.611 0.000) 4.170 11.089 ( -14.489 -25.096 0.000) 28.978 11.186 ( -1.613 -2.794 0.000) 3.227 12.085 ( -9.597 -16.623 0.000) 19.195 14.468 ( -1.224 -2.120 0.000) 2.448 14.682 ( -3.321 -5.753 0.000) 6.643 ======================= Grid point 56 (25/99) ======================= q-point: ( 0.24 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 2.871 3.761 0.000) 4.732 1.939 ( -4.356 -6.781 0.000) 8.060 2.648 ( 5.208 14.753 0.000) 15.646 2.699 ( 4.226 15.087 0.000) 15.668 3.021 ( 5.582 5.825 0.000) 8.068 3.364 ( 5.129 15.313 0.000) 16.149 3.375 ( 6.657 18.114 0.000) 19.298 3.578 ( -0.852 1.254 0.000) 1.515 3.895 ( 8.717 7.755 0.000) 11.667 4.142 ( 5.974 7.123 0.000) 9.297 5.034 ( 12.043 13.980 0.000) 18.452 5.096 ( 11.138 13.340 0.000) 17.378 7.833 ( 3.698 -3.968 0.000) 5.424 7.864 ( 3.847 3.236 0.000) 5.027 8.684 ( 6.972 14.597 0.000) 16.177 8.838 ( 6.598 17.170 0.000) 18.394 9.693 ( -2.461 -4.965 0.000) 5.542 10.388 ( -5.992 -3.480 0.000) 6.929 10.634 ( -2.967 9.911 0.000) 10.346 10.651 ( -11.415 -9.782 0.000) 15.033 11.140 ( 2.069 -5.578 0.000) 5.949 11.781 ( -10.178 -10.629 0.000) 14.716 14.412 ( -0.481 -5.662 0.000) 5.683 14.573 ( -0.525 -9.213 0.000) 9.228 ======================= Grid point 57 (26/99) ======================= q-point: ( 0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 1.092 1.488 0.000) 1.846 1.818 ( -2.352 -5.091 0.000) 5.608 2.839 ( 0.782 13.248 0.000) 13.271 2.888 ( -0.136 16.121 0.000) 16.121 3.151 ( 3.681 4.446 0.000) 5.772 3.421 ( -2.437 -1.964 0.000) 3.130 3.644 ( 2.727 19.632 0.000) 19.821 3.710 ( 0.327 20.207 0.000) 20.210 4.087 ( 8.388 1.607 0.000) 8.540 4.268 ( 3.382 2.316 0.000) 4.099 5.318 ( 10.011 5.715 0.000) 11.527 5.359 ( 8.971 5.432 0.000) 10.487 7.971 ( 14.076 0.132 0.000) 14.077 8.022 ( 7.679 7.468 0.000) 10.711 8.907 ( 4.579 9.257 0.000) 10.327 9.058 ( 1.630 12.073 0.000) 12.183 9.617 ( 0.928 -5.569 0.000) 5.646 10.058 ( -13.273 -16.058 0.000) 20.834 10.569 ( -9.118 14.760 0.000) 17.350 10.608 ( -12.200 11.313 0.000) 16.638 11.166 ( 6.167 -4.162 0.000) 7.440 11.539 ( -8.633 -5.211 0.000) 10.084 14.351 ( 0.624 -6.749 0.000) 6.778 14.489 ( 2.562 -11.180 0.000) 11.469 ======================= Grid point 58 (27/99) ======================= q-point: ( 0.35 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( -1.400 -0.451 0.000) 1.471 1.774 ( 1.303 -2.893 0.000) 3.173 2.934 ( -2.460 9.562 0.000) 9.874 3.009 ( -4.406 16.153 0.000) 16.743 3.234 ( -0.034 5.928 0.000) 5.928 3.353 ( -1.929 -2.612 0.000) 3.247 3.839 ( -3.184 19.889 0.000) 20.143 3.880 ( -5.988 22.651 0.000) 23.429 4.214 ( 7.021 -2.375 0.000) 7.412 4.309 ( 1.620 -2.103 0.000) 2.655 5.489 ( 7.483 -1.250 0.000) 7.587 5.511 ( 6.563 -1.193 0.000) 6.671 8.232 ( 5.992 8.748 0.000) 10.604 8.275 ( 19.318 0.820 0.000) 19.336 8.970 ( -3.503 -1.126 0.000) 3.680 9.113 ( -3.253 3.513 0.000) 4.788 9.642 ( 7.111 -4.659 0.000) 8.502 9.762 ( -3.745 -10.988 0.000) 11.608 10.481 ( -15.364 13.246 0.000) 20.286 10.533 ( -16.805 23.197 0.000) 28.645 11.233 ( 4.576 -2.289 0.000) 5.116 11.395 ( -5.001 -0.279 0.000) 5.009 14.307 ( 1.641 -5.959 0.000) 6.181 14.441 ( 4.901 -11.698 0.000) 12.683 ======================= Grid point 59 (28/99) ======================= q-point: ( 0.41 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( -0.081 0.140 0.000) 0.162 1.775 ( 1.573 -2.725 0.000) 3.146 2.958 ( -4.212 7.295 0.000) 8.424 3.052 ( -8.487 14.700 0.000) 16.974 3.263 ( -3.505 6.071 0.000) 7.010 3.322 ( 0.592 -1.025 0.000) 1.184 3.912 ( -10.244 17.743 0.000) 20.488 3.941 ( -12.185 21.105 0.000) 24.370 4.275 ( 1.912 -3.312 0.000) 3.824 4.297 ( 3.414 -5.914 0.000) 6.829 5.547 ( 3.335 -5.776 0.000) 6.669 5.561 ( 3.052 -5.286 0.000) 6.104 8.339 ( -2.985 5.170 0.000) 5.970 8.520 ( 6.150 -10.652 0.000) 12.300 8.850 ( -0.755 1.308 0.000) 1.511 9.087 ( -0.859 1.487 0.000) 1.717 9.696 ( 5.041 -8.731 0.000) 10.081 9.696 ( 4.913 -8.510 0.000) 9.826 10.403 ( -11.024 19.095 0.000) 22.049 10.493 ( -17.082 29.586 0.000) 34.163 11.263 ( 1.665 -2.883 0.000) 3.329 11.354 ( -1.652 2.861 0.000) 3.304 14.291 ( 2.816 -4.878 0.000) 5.632 14.425 ( 6.502 -11.262 0.000) 13.004 ======================= Grid point 74 (29/99) ======================= q-point: ( 0.24 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 1.296 2.245 0.000) 2.592 1.814 ( -3.295 -5.707 0.000) 6.590 2.901 ( 5.737 9.937 0.000) 11.474 2.982 ( 7.643 13.238 0.000) 15.286 3.137 ( 3.902 6.759 0.000) 7.805 3.432 ( -1.864 -3.228 0.000) 3.728 3.718 ( 9.330 16.160 0.000) 18.660 3.817 ( 10.153 17.586 0.000) 20.306 4.013 ( 2.514 4.355 0.000) 5.029 4.257 ( 2.717 4.706 0.000) 5.434 5.255 ( 4.814 8.339 0.000) 9.629 5.303 ( 4.369 7.568 0.000) 8.738 7.845 ( 3.207 5.555 0.000) 6.414 7.992 ( 5.509 9.542 0.000) 11.018 8.913 ( 4.900 8.487 0.000) 9.800 9.110 ( 5.931 10.272 0.000) 11.861 9.575 ( -3.651 -6.323 0.000) 7.302 10.091 ( -11.407 -19.758 0.000) 22.815 10.730 ( 5.886 10.195 0.000) 11.772 10.838 ( 4.879 8.451 0.000) 9.759 11.030 ( -2.335 -4.045 0.000) 4.671 11.592 ( -4.868 -8.432 0.000) 9.736 14.308 ( -2.634 -4.562 0.000) 5.268 14.403 ( -4.443 -7.696 0.000) 8.887 ======================= Grid point 75 (30/99) ======================= q-point: ( 0.29 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( -0.923 0.565 0.000) 1.082 1.729 ( -0.281 -3.898 0.000) 3.908 3.015 ( 0.436 4.057 0.000) 4.080 3.204 ( 1.447 15.534 0.000) 15.602 3.301 ( 3.671 11.189 0.000) 11.776 3.359 ( -2.151 -3.400 0.000) 4.023 3.978 ( 3.730 11.147 0.000) 11.755 4.079 ( 4.955 -2.112 0.000) 5.386 4.137 ( 3.528 21.874 0.000) 22.157 4.336 ( 0.055 7.095 0.000) 7.095 5.365 ( 4.281 -1.111 0.000) 4.423 5.397 ( 3.668 -1.701 0.000) 4.043 8.041 ( 11.524 7.079 0.000) 13.524 8.218 ( 7.492 12.136 0.000) 14.262 9.009 ( -0.266 1.868 0.000) 1.887 9.217 ( -3.021 4.504 0.000) 5.423 9.486 ( 2.761 -7.675 0.000) 8.157 9.725 ( -8.595 -17.231 0.000) 19.256 10.837 ( -12.002 10.658 0.000) 16.051 10.919 ( -1.894 18.652 0.000) 18.748 11.090 ( 9.467 -3.225 0.000) 10.001 11.458 ( -3.923 -3.097 0.000) 4.998 14.241 ( -0.215 -4.170 0.000) 4.176 14.279 ( 0.139 -9.735 0.000) 9.736 ======================= Grid point 76 (31/99) ======================= q-point: ( 0.35 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( -1.334 -0.087 0.000) 1.337 1.720 ( 1.676 -2.546 0.000) 3.048 3.035 ( -0.723 1.743 0.000) 1.887 3.307 ( -0.555 -1.929 0.000) 2.007 3.328 ( -5.320 15.841 0.000) 16.711 3.432 ( -3.152 12.963 0.000) 13.341 4.048 ( 2.511 -3.163 0.000) 4.039 4.152 ( 5.806 -5.185 0.000) 7.784 4.336 ( -6.993 23.129 0.000) 24.163 4.399 ( -7.070 16.607 0.000) 18.050 5.396 ( 5.352 -8.239 0.000) 9.825 5.414 ( 5.071 -8.677 0.000) 10.051 8.314 ( 11.325 2.789 0.000) 11.663 8.433 ( 1.980 11.137 0.000) 11.312 8.934 ( -6.996 -0.581 0.000) 7.020 9.143 ( -5.084 0.533 0.000) 5.112 9.500 ( 6.738 -9.344 0.000) 11.520 9.514 ( 2.385 -13.843 0.000) 14.047 10.755 ( -10.483 13.254 0.000) 16.898 11.012 ( -10.872 22.829 0.000) 25.285 11.183 ( 4.537 -2.963 0.000) 5.418 11.402 ( -1.575 0.652 0.000) 1.705 14.215 ( 1.262 -3.312 0.000) 3.544 14.218 ( 4.200 -10.379 0.000) 11.196 ======================= Grid point 92 (32/99) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( -0.957 -1.658 0.000) 1.914 1.677 ( -0.211 -0.366 0.000) 0.422 3.047 ( 0.171 0.296 0.000) 0.342 3.302 ( -1.226 -2.124 0.000) 2.452 3.480 ( 6.845 11.856 0.000) 13.690 3.536 ( 6.516 11.286 0.000) 13.032 3.987 ( -3.129 -5.419 0.000) 6.258 4.052 ( -1.362 -2.358 0.000) 2.723 4.540 ( 10.455 18.109 0.000) 20.911 4.583 ( 8.570 14.843 0.000) 17.140 5.281 ( -3.924 -6.796 0.000) 7.847 5.300 ( -4.346 -7.527 0.000) 8.691 8.227 ( 6.039 10.461 0.000) 12.079 8.473 ( 7.249 12.555 0.000) 14.498 9.011 ( -0.541 -0.937 0.000) 1.082 9.246 ( -1.461 -2.531 0.000) 2.922 9.336 ( -3.101 -5.371 0.000) 6.202 9.405 ( -8.201 -14.204 0.000) 16.401 10.969 ( 0.934 1.617 0.000) 1.867 11.073 ( 1.375 2.382 0.000) 2.750 11.233 ( 6.847 11.859 0.000) 13.694 11.416 ( -0.651 -1.128 0.000) 1.303 14.122 ( -3.382 -5.858 0.000) 6.764 14.187 ( -0.854 -1.479 0.000) 1.707 ======================= Grid point 93 (33/99) ======================= q-point: ( 0.35 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( -0.483 0.837 0.000) 0.966 1.676 ( 1.065 -1.844 0.000) 2.130 3.048 ( -0.056 0.097 0.000) 0.111 3.281 ( 0.400 -0.693 0.000) 0.800 3.616 ( -7.347 12.725 0.000) 14.694 3.679 ( -5.843 10.121 0.000) 11.686 3.901 ( 5.261 -9.113 0.000) 10.522 4.008 ( 4.474 -7.749 0.000) 8.948 4.762 ( -10.813 18.729 0.000) 21.626 4.774 ( -10.250 17.753 0.000) 20.500 5.175 ( 7.607 -13.176 0.000) 15.214 5.183 ( 7.915 -13.709 0.000) 15.829 8.359 ( -0.717 1.241 0.000) 1.433 8.626 ( -3.861 6.687 0.000) 7.722 8.995 ( -3.858 6.683 0.000) 7.716 9.170 ( -1.758 3.046 0.000) 3.517 9.244 ( 7.166 -12.412 0.000) 14.332 9.305 ( 5.293 -9.168 0.000) 10.586 10.971 ( -4.799 8.313 0.000) 9.599 11.111 ( 2.582 -4.472 0.000) 5.164 11.348 ( -5.578 9.661 0.000) 11.155 11.412 ( -0.103 0.179 0.000) 0.207 14.062 ( 2.616 -4.532 0.000) 5.233 14.174 ( 0.543 -0.940 0.000) 1.085 ======================= Grid point 307 (34/99) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( 0.000 0.000 17.641) 17.641 0.333 ( -0.000 -0.000 17.641) 17.641 0.843 ( 0.000 0.000 44.845) 44.845 0.926 ( -0.000 0.000 -12.901) 12.901 0.926 ( 0.000 -0.000 -12.901) 12.901 1.527 ( 0.000 -0.000 7.809) 7.809 1.527 ( -0.000 -0.000 7.809) 7.809 1.754 ( -0.000 -0.000 -3.330) 3.330 1.754 ( 0.000 -0.000 -3.330) 3.330 2.398 ( -0.000 -0.000 -36.749) 36.749 3.760 ( -0.000 -0.000 24.861) 24.861 4.437 ( 0.000 0.000 -9.746) 9.746 6.800 ( 0.000 0.000 0.597) 0.597 6.800 ( 0.000 0.000 0.597) 0.597 6.828 ( -0.000 0.000 -0.603) 0.603 6.828 ( 0.000 0.000 -0.603) 0.603 10.813 ( -0.000 -0.000 0.401) 0.401 10.813 ( -0.000 -0.000 0.401) 0.401 10.832 ( -0.000 0.000 -0.396) 0.396 10.832 ( 0.000 0.000 -0.396) 0.396 14.232 ( 0.000 0.000 0.635) 0.635 14.264 ( 0.000 -0.000 -0.785) 0.785 14.289 ( -0.000 -0.000 0.151) 0.151 14.294 ( 0.000 0.000 0.004) 0.004 ======================= Grid point 308 (35/99) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 22.044 12.727 8.713) 26.905 0.804 ( 10.456 6.037 28.049) 30.537 1.114 ( 14.304 8.258 -11.680) 20.229 1.125 ( 33.960 19.607 17.346) 42.879 1.326 ( 27.180 15.692 -10.914) 33.228 1.590 ( 5.605 3.236 8.064) 10.340 1.742 ( 17.995 10.389 8.156) 22.322 1.812 ( 5.074 2.930 -3.181) 6.667 1.963 ( 16.933 9.777 -3.183) 19.811 2.398 ( 0.865 0.500 -34.891) 34.905 3.581 ( -11.025 -6.365 20.505) 24.135 3.851 ( -15.693 -9.060 10.054) 20.723 6.886 ( 7.389 4.266 0.393) 8.541 6.904 ( 6.560 3.787 -0.395) 7.585 7.507 ( 50.990 29.439 7.622) 59.369 8.367 ( 50.503 29.158 -47.100) 74.961 10.560 ( -22.149 -12.788 -0.293) 25.577 10.639 ( -6.983 -4.032 -9.296) 12.306 10.783 ( -2.612 -1.508 0.372) 3.039 10.800 ( -2.731 -1.577 -0.371) 3.176 13.849 ( -26.463 -15.279 14.443) 33.798 14.095 ( -15.628 -9.023 -2.620) 18.234 14.287 ( 1.303 0.752 1.766) 2.320 14.391 ( 9.424 5.441 -3.679) 11.487 ======================= Grid point 309 (36/99) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 8.246 4.761 26.690) 28.338 1.176 ( 20.300 11.720 4.910) 23.949 1.464 ( 14.611 8.436 -9.178) 19.206 1.789 ( 12.017 6.938 7.253) 15.657 1.857 ( 15.909 9.185 -14.239) 23.243 1.955 ( 34.370 19.844 5.461) 40.061 1.979 ( 9.379 5.415 -2.680) 11.156 2.248 ( 21.127 12.198 4.658) 24.836 2.480 ( 27.664 15.972 -3.340) 32.118 2.553 ( 18.080 10.439 -20.843) 29.500 3.400 ( -3.502 -2.022 16.227) 16.723 3.673 ( -3.263 -1.884 0.599) 3.816 7.113 ( 11.458 6.615 0.144) 13.231 7.120 ( 12.776 7.376 -0.139) 14.753 8.618 ( 38.529 22.245 4.171) 44.685 8.730 ( -6.610 -3.816 -0.310) 7.639 9.954 ( -26.710 -15.421 6.900) 31.604 10.688 ( 8.472 4.891 -30.265) 31.806 10.701 ( -4.374 -2.525 0.263) 5.058 10.714 ( -4.725 -2.728 -0.268) 5.463 13.235 ( -27.309 -15.767 15.257) 35.031 13.633 ( -23.756 -13.716 -5.465) 27.971 14.342 ( 3.648 2.106 5.025) 6.557 14.598 ( 8.098 4.676 -6.420) 11.343 ======================= Grid point 310 (37/99) ======================= q-point: ( 0.18 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 9.183 5.302 18.844) 21.623 1.588 ( 15.894 9.177 2.892) 18.580 1.749 ( 10.911 6.299 -4.322) 13.319 2.041 ( 2.884 1.665 -21.990) 22.241 2.114 ( 15.464 8.928 3.328) 18.164 2.226 ( 12.008 6.933 -1.818) 13.984 2.616 ( 14.122 8.153 6.632) 17.603 2.645 ( 24.978 14.421 2.467) 28.947 3.090 ( 22.739 13.128 -1.890) 26.325 3.195 ( 30.959 17.874 -4.225) 35.997 3.519 ( 16.843 9.724 6.243) 20.426 3.655 ( 2.535 1.464 -0.364) 2.950 7.404 ( 13.660 7.887 0.779) 15.793 7.441 ( 14.901 8.603 -0.778) 17.223 8.430 ( -15.447 -8.918 7.461) 19.335 8.886 ( -16.019 -9.249 -15.784) 24.317 9.718 ( 8.350 4.821 26.659) 28.349 10.595 ( -4.824 -2.785 0.002) 5.571 10.595 ( -5.446 -3.144 -0.002) 6.289 10.868 ( 5.670 3.274 -29.129) 29.855 12.611 ( -27.354 -15.793 15.293) 35.093 13.062 ( -25.721 -14.850 -6.879) 30.487 14.452 ( 5.738 3.313 6.523) 9.298 14.751 ( 5.346 3.087 -6.295) 8.817 ======================= Grid point 311 (38/99) ======================= q-point: ( 0.24 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 8.088 4.670 12.972) 15.984 1.904 ( 12.176 7.030 1.461) 14.136 1.978 ( 9.424 5.441 -1.688) 11.012 2.058 ( -1.078 -0.623 -18.947) 18.988 2.452 ( 13.898 8.024 1.247) 16.097 2.505 ( 12.097 6.984 -0.989) 14.004 2.828 ( 7.256 4.189 13.620) 15.991 3.170 ( 19.547 11.285 -3.506) 22.841 3.529 ( 17.507 10.108 -0.704) 20.228 3.596 ( 5.987 3.457 -3.618) 7.802 4.016 ( 28.491 16.449 2.965) 33.032 4.091 ( 27.647 15.962 -0.681) 31.931 7.717 ( 13.656 7.884 1.258) 15.818 7.777 ( 14.435 8.334 -1.281) 16.718 8.120 ( -10.757 -6.211 5.563) 13.610 8.441 ( -17.337 -10.009 -8.964) 21.934 9.892 ( 3.714 2.144 20.082) 20.535 10.469 ( -5.489 -3.169 0.502) 6.358 10.492 ( -4.232 -2.443 -0.479) 4.910 10.912 ( -2.301 -1.329 -28.501) 28.624 12.019 ( -23.789 -13.735 17.703) 32.680 12.494 ( -23.753 -13.714 -6.878) 28.277 14.581 ( 5.105 2.947 5.920) 8.354 14.843 ( 2.799 1.616 -5.205) 6.127 ======================= Grid point 312 (39/99) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 5.729 3.308 8.575) 10.830 2.000 ( -3.676 -2.123 -12.023) 12.751 2.148 ( 9.361 5.404 0.609) 10.826 2.177 ( 8.070 4.659 -0.633) 9.340 2.736 ( 11.007 6.355 0.548) 12.721 2.761 ( 10.279 5.934 -0.512) 11.880 2.995 ( 7.474 4.315 11.195) 14.136 3.453 ( 4.487 2.591 -11.136) 12.283 3.778 ( 12.826 7.405 5.762) 15.892 3.917 ( 14.840 8.568 -1.788) 17.228 4.636 ( 24.826 14.333 1.147) 28.690 4.682 ( 23.539 13.590 -0.796) 27.192 7.971 ( -2.113 -1.220 4.335) 4.975 8.021 ( 13.133 7.582 1.517) 15.240 8.094 ( 13.598 7.851 -1.590) 15.782 8.188 ( -4.266 -2.463 -5.042) 7.049 9.894 ( -2.644 -1.527 14.826) 15.137 10.343 ( -5.783 -3.339 1.187) 6.782 10.397 ( -4.379 -2.528 -1.115) 5.178 10.733 ( -13.798 -7.966 -25.426) 30.005 11.587 ( -13.286 -7.671 16.430) 22.479 12.001 ( -19.303 -11.145 -5.723) 23.012 14.664 ( 1.984 1.145 4.891) 5.401 14.879 ( 0.419 0.242 -4.214) 4.242 ======================= Grid point 313 (40/99) ======================= q-point: ( 0.35 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 3.079 1.778 5.131) 6.242 1.909 ( -3.887 -2.244 -6.340) 7.768 2.330 ( 6.617 3.820 0.263) 7.645 2.343 ( 6.428 3.711 -0.268) 7.427 2.951 ( 7.915 4.570 0.310) 9.144 2.966 ( 7.641 4.412 -0.300) 8.829 3.144 ( 5.014 2.895 7.052) 9.125 3.466 ( -1.895 -1.094 -7.248) 7.571 4.080 ( 12.234 7.063 3.622) 14.584 4.198 ( 9.910 5.722 -1.800) 11.584 5.129 ( 18.569 10.721 0.451) 21.446 5.147 ( 17.347 10.015 -0.284) 20.032 8.019 ( 5.836 3.370 5.605) 8.766 8.247 ( 8.804 5.083 -3.949) 10.906 8.317 ( 12.954 7.479 1.705) 15.055 8.402 ( 13.492 7.790 -1.865) 15.690 9.804 ( -4.752 -2.744 8.601) 10.202 10.199 ( -6.982 -4.031 1.833) 8.268 10.282 ( -5.967 -3.445 -1.674) 7.091 10.328 ( -20.155 -11.636 -14.490) 27.415 11.397 ( -4.619 -2.667 7.183) 8.946 11.624 ( -13.881 -8.014 -3.446) 16.395 14.670 ( -1.307 -0.755 4.499) 4.745 14.866 ( -1.422 -0.821 -3.813) 4.152 ======================= Grid point 314 (41/99) ======================= q-point: ( 0.41 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 0.118 0.068 3.387) 3.390 1.845 ( -1.419 -0.819 -3.614) 3.968 2.450 ( 3.966 2.290 0.306) 4.590 2.464 ( 4.156 2.400 -0.315) 4.809 3.096 ( 4.793 2.767 0.228) 5.539 3.106 ( 4.695 2.710 -0.217) 5.425 3.213 ( 1.271 0.734 3.993) 4.254 3.400 ( -3.367 -1.944 -4.006) 5.582 4.310 ( 7.820 4.515 1.718) 9.191 4.374 ( 5.727 3.306 -1.077) 6.700 5.469 ( 10.900 6.293 0.350) 12.591 5.478 ( 11.941 6.894 -0.053) 13.789 8.195 ( 8.448 4.877 9.111) 13.348 8.544 ( 16.126 9.311 -5.158) 19.322 8.602 ( 11.702 6.756 1.952) 13.652 8.701 ( 12.421 7.171 -2.243) 14.517 9.692 ( -4.827 -2.787 1.178) 5.697 9.871 ( -19.432 -11.219 -6.403) 23.334 10.028 ( -7.718 -4.456 2.231) 9.187 10.127 ( -7.395 -4.269 -1.941) 8.757 11.334 ( -1.675 -0.967 1.008) 2.181 11.372 ( -8.092 -4.672 -0.367) 9.351 14.620 ( -2.661 -1.536 4.757) 5.663 14.824 ( -1.970 -1.138 -3.929) 4.540 ======================= Grid point 315 (42/99) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( -0.616 -0.356 3.600) 3.669 1.836 ( 0.089 0.052 -3.517) 3.518 2.510 ( 1.346 0.777 0.371) 1.597 2.528 ( 1.416 0.818 -0.382) 1.679 3.169 ( 1.611 0.930 0.201) 1.871 3.178 ( 1.586 0.916 -0.188) 1.841 3.221 ( -0.106 -0.061 2.517) 2.520 3.338 ( -1.632 -0.942 -2.441) 3.083 4.430 ( 2.708 1.564 0.831) 3.236 4.461 ( 1.898 1.096 -0.484) 2.244 5.637 ( 3.793 2.190 0.818) 4.456 5.663 ( 4.205 2.427 -0.341) 4.867 8.349 ( 4.084 2.358 12.886) 13.721 8.813 ( 5.617 3.243 2.203) 6.849 8.920 ( 14.917 8.612 -9.672) 19.755 8.926 ( 6.087 3.514 -2.654) 7.513 9.460 ( -15.043 -8.685 0.264) 17.372 9.610 ( -2.396 -1.384 -4.746) 5.494 9.880 ( -4.199 -2.424 2.345) 5.386 9.979 ( -4.316 -2.492 -1.894) 5.331 11.240 ( -2.837 -1.638 1.926) 3.800 11.322 ( -0.221 -0.128 -1.503) 1.525 14.570 ( -1.324 -0.764 5.149) 5.371 14.789 ( -0.911 -0.526 -4.164) 4.295 ======================= Grid point 325 (43/99) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 4.467 7.736 28.716) 30.073 1.060 ( 12.729 22.048 5.543) 26.055 1.380 ( 9.359 16.210 -10.091) 21.265 1.720 ( 12.111 20.976 7.842) 25.459 1.740 ( 11.824 20.480 -12.052) 26.542 1.743 ( 15.021 26.017 6.803) 30.802 1.930 ( 5.144 8.909 -2.809) 10.664 2.104 ( 13.581 23.523 6.960) 28.040 2.314 ( 14.492 25.101 -2.822) 29.122 2.466 ( 5.563 9.635 -28.021) 30.149 3.429 ( -3.693 -6.397 17.420) 18.922 3.698 ( -2.862 -4.957 2.289) 6.164 7.053 ( 6.337 10.976 0.024) 12.674 7.054 ( 7.164 12.409 -0.008) 14.329 8.353 ( 26.750 46.333 7.598) 54.037 8.747 ( 0.954 1.653 -8.450) 8.662 10.127 ( -16.391 -28.391 2.911) 32.912 10.613 ( 1.731 2.999 -23.759) 24.010 10.730 ( -2.162 -3.744 0.291) 4.334 10.758 ( -0.906 -1.570 -3.901) 4.301 13.403 ( -15.546 -26.927 15.514) 34.748 13.776 ( -12.762 -22.105 -4.788) 25.970 14.320 ( 1.599 2.769 4.161) 5.248 14.544 ( 4.870 8.435 -6.069) 11.476 ======================= Grid point 326 (44/99) ======================= q-point: ( 0.12 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 6.896 7.794 21.380) 23.778 1.477 ( 12.600 17.180 3.438) 21.580 1.678 ( 8.571 12.251 -5.918) 16.080 2.002 ( 4.668 4.787 -20.118) 21.200 2.015 ( 10.944 15.359 4.317) 19.347 2.152 ( 8.360 11.975 -2.058) 14.748 2.408 ( 22.068 24.361 3.061) 33.012 2.497 ( 11.857 12.488 3.926) 17.662 2.886 ( 19.799 22.658 -6.219) 30.725 2.921 ( 24.675 25.944 -3.615) 35.986 3.416 ( 5.686 6.043 11.209) 13.946 3.647 ( -0.230 -0.411 -1.173) 1.264 7.317 ( 9.779 13.686 0.729) 16.837 7.351 ( 10.722 15.600 -0.679) 18.942 8.552 ( -11.372 -13.358 7.144) 18.941 8.951 ( 1.986 2.197 -12.600) 12.944 9.683 ( -3.420 -4.827 23.048) 23.795 10.605 ( -1.757 -5.580 -4.097) 7.142 10.643 ( -3.756 -3.262 0.110) 4.976 10.827 ( 4.213 6.037 -25.738) 26.771 12.840 ( -20.914 -23.302 14.993) 34.716 13.277 ( -19.379 -21.459 -6.550) 29.647 14.399 ( 3.906 3.601 6.115) 8.101 14.690 ( 4.814 3.963 -6.431) 8.958 ======================= Grid point 327 (45/99) ======================= q-point: ( 0.18 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 7.350 6.761 14.987) 18.009 1.820 ( 10.019 13.709 1.937) 17.090 1.923 ( 7.059 11.109 -2.635) 13.423 2.058 ( 0.481 -0.061 -20.849) 20.855 2.363 ( 10.913 15.681 1.788) 19.188 2.431 ( 9.048 13.561 -1.206) 16.347 2.749 ( 7.414 5.780 12.381) 15.546 2.965 ( 19.462 16.707 -0.722) 25.659 3.357 ( 15.748 13.963 0.147) 21.047 3.517 ( 11.748 10.050 -7.584) 17.221 3.767 ( 17.692 15.428 4.426) 23.888 3.829 ( 22.811 19.611 0.347) 30.084 7.633 ( 10.188 14.847 1.412) 18.062 7.699 ( 10.570 17.121 -1.362) 20.167 8.221 ( -10.973 -11.587 6.491) 17.228 8.607 ( -17.275 -17.248 -11.529) 26.997 9.832 ( 6.969 5.486 22.020) 23.739 10.504 ( -3.311 -5.019 -0.424) 6.027 10.546 ( -4.303 -2.176 -0.253) 4.829 10.914 ( 1.052 0.509 -27.001) 27.026 12.255 ( -22.068 -19.623 16.507) 33.831 12.728 ( -21.238 -18.364 -7.102) 28.961 14.512 ( 5.260 2.370 6.066) 8.371 14.784 ( 4.020 -0.112 -5.501) 6.815 ======================= Grid point 328 (46/99) ======================= q-point: ( 0.24 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 6.064 4.793 10.224) 12.817 2.027 ( -2.149 -2.414 -14.939) 15.285 2.094 ( 7.420 11.935 0.959) 14.086 2.143 ( 5.538 10.990 -1.140) 12.359 2.679 ( 8.467 14.589 0.706) 16.882 2.710 ( 7.640 13.573 -0.608) 15.588 2.914 ( 6.983 4.687 12.824) 15.336 3.367 ( 11.043 7.681 -9.086) 16.233 3.666 ( 7.576 5.563 2.839) 9.819 3.753 ( 15.092 10.948 -1.340) 18.693 4.369 ( 24.832 18.654 1.717) 31.105 4.431 ( 23.484 18.015 -0.982) 29.614 7.936 ( 8.580 12.134 1.695) 14.957 7.978 ( -1.726 -3.067 2.352) 4.233 8.050 ( 6.081 14.407 0.181) 15.639 8.245 ( -7.924 -7.817 -6.083) 12.684 9.910 ( -0.329 -0.177 16.671) 16.675 10.400 ( -4.309 -3.062 0.807) 5.348 10.456 ( -4.462 -1.045 -1.050) 4.701 10.844 ( -7.048 -5.920 -27.213) 28.728 11.745 ( -16.900 -13.467 18.544) 28.475 12.215 ( -19.644 -14.148 -6.572) 25.085 14.606 ( 4.368 -0.768 5.012) 6.693 14.827 ( 3.133 -3.390 -4.368) 6.355 ======================= Grid point 329 (47/99) ======================= q-point: ( 0.29 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 4.024 2.692 6.421) 8.042 1.945 ( -3.522 -3.453 -8.557) 9.877 2.309 ( 4.670 10.814 0.448) 11.787 2.330 ( 3.746 10.639 -0.410) 11.287 2.934 ( 5.210 13.510 0.318) 14.483 2.950 ( 4.906 13.009 -0.320) 13.907 3.078 ( 6.512 4.001 8.918) 11.745 3.475 ( 0.252 -0.079 -9.433) 9.437 3.932 ( 13.008 7.539 4.999) 15.844 4.073 ( 11.677 6.999 -1.977) 13.757 4.915 ( 20.223 13.618 0.814) 24.394 4.950 ( 18.918 13.264 -0.657) 23.114 7.945 ( 3.922 -0.989 3.673) 5.464 8.086 ( 7.355 -3.239 -1.821) 8.240 8.301 ( 6.236 15.695 -0.039) 16.888 8.352 ( 7.658 17.385 -1.677) 19.071 9.852 ( -3.896 -2.733 11.552) 12.494 10.287 ( -6.701 -1.871 1.524) 7.123 10.361 ( -6.186 -1.033 -2.566) 6.776 10.550 ( -16.740 -9.771 -18.291) 26.651 11.451 ( -6.781 -6.191 12.141) 15.223 11.793 ( -15.817 -9.802 -4.966) 19.259 14.638 ( 2.059 -3.863 4.295) 6.132 14.826 ( 2.045 -5.535 -3.698) 6.964 ======================= Grid point 330 (48/99) ======================= q-point: ( 0.35 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 1.569 0.768 3.732) 4.121 1.859 ( -2.288 -2.738 -4.371) 5.643 2.465 ( 1.659 9.735 0.275) 9.880 2.476 ( 1.610 9.651 -0.215) 9.786 3.120 ( 1.814 11.810 0.232) 11.950 3.127 ( 1.762 11.281 0.147) 11.419 3.195 ( 2.753 3.413 4.826) 6.520 3.436 ( -2.940 -1.726 -5.390) 6.378 4.196 ( 10.436 4.444 2.575) 11.632 4.288 ( 7.851 3.246 -1.507) 8.628 5.323 ( 14.802 8.615 0.270) 17.128 5.333 ( 13.418 8.510 -0.120) 15.889 8.077 ( 9.360 2.685 5.825) 11.347 8.278 ( 16.510 0.150 -2.375) 16.681 8.588 ( 7.489 16.900 0.431) 18.490 8.646 ( 7.464 15.725 -1.824) 17.502 9.751 ( -4.261 -2.378 5.232) 7.154 10.069 ( -15.857 -9.692 -5.284) 19.321 10.171 ( -11.657 -2.038 -2.184) 12.034 10.245 ( -10.460 -0.759 -1.897) 10.658 11.346 ( -1.681 -2.503 3.927) 4.951 11.487 ( -11.018 -5.669 -2.328) 12.608 14.607 ( 0.110 -5.389 4.288) 6.888 14.793 ( 1.211 -6.319 -3.620) 7.382 ======================= Grid point 331 (49/99) ======================= q-point: ( 0.41 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( -0.612 -0.675 3.181) 3.309 1.825 ( 0.341 -1.250 -3.246) 3.495 2.558 ( -1.255 8.537 0.285) 8.633 2.570 ( -0.964 8.140 -0.229) 8.200 3.209 ( 0.603 2.049 2.093) 2.991 3.237 ( -1.689 10.926 0.108) 11.057 3.257 ( -2.411 9.600 0.653) 9.920 3.365 ( -3.071 -1.250 -2.901) 4.406 4.366 ( 6.223 1.063 1.189) 6.424 4.411 ( 4.593 0.310 -0.756) 4.665 5.572 ( 7.344 3.926 0.410) 8.338 5.584 ( 8.468 3.634 -0.118) 9.216 8.267 ( 8.224 2.710 9.447) 12.815 8.603 ( 19.059 1.197 -3.050) 19.338 8.852 ( 4.940 11.097 -1.670) 12.262 8.897 ( 6.038 11.029 -1.839) 12.707 9.677 ( -8.536 0.978 -1.421) 8.709 9.704 ( -11.723 -1.273 -1.363) 11.870 9.970 ( -9.765 -2.163 1.052) 10.057 10.054 ( -9.541 -3.166 -2.046) 10.259 11.302 ( -5.409 -1.438 0.372) 5.609 11.322 ( -0.797 -1.024 -0.131) 1.305 14.553 ( 0.058 -5.002 4.669) 6.843 14.753 ( 1.417 -5.873 -3.851) 7.164 ======================= Grid point 332 (50/99) ======================= q-point: ( 0.47 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 0.158 -0.273 3.511) 3.525 1.826 ( 0.638 -1.105 -3.438) 3.668 2.589 ( -4.072 7.053 0.295) 8.149 2.602 ( -3.754 6.503 -0.244) 7.513 3.218 ( -0.008 0.013 2.112) 2.112 3.281 ( -5.768 9.990 0.297) 11.539 3.285 ( -5.330 9.231 -0.389) 10.666 3.327 ( -0.197 0.341 -2.008) 2.047 4.425 ( 1.217 -2.109 0.725) 2.541 4.451 ( 1.187 -2.056 -0.412) 2.409 5.655 ( 0.309 -0.534 0.640) 0.889 5.675 ( 0.753 -1.304 -0.259) 1.528 8.359 ( 0.667 -1.155 11.668) 11.744 8.861 ( -0.607 1.052 3.162) 3.388 8.895 ( 4.566 -7.909 -10.956) 14.263 9.020 ( -0.484 0.838 -3.233) 3.374 9.506 ( -8.826 15.287 3.583) 18.011 9.699 ( -6.040 10.462 -4.903) 13.037 9.857 ( 0.122 -0.211 1.205) 1.229 9.924 ( 1.722 -2.982 -1.522) 3.764 11.244 ( -1.091 1.889 1.671) 2.748 11.317 ( 0.213 -0.369 -1.438) 1.500 14.526 ( 2.052 -3.555 4.890) 6.384 14.735 ( 2.802 -4.853 -3.990) 6.879 ======================= Grid point 344 (51/99) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 5.036 8.722 15.735) 18.682 1.808 ( 9.268 16.053 2.076) 18.653 1.926 ( 7.357 12.743 -3.025) 15.023 2.050 ( 0.378 0.655 -21.336) 21.350 2.355 ( 10.435 18.074 2.057) 20.972 2.428 ( 8.881 15.382 -1.218) 17.803 2.709 ( 4.984 8.632 11.422) 15.160 2.875 ( 12.981 22.484 0.037) 25.962 3.288 ( 10.475 18.142 0.116) 20.949 3.446 ( 12.096 20.951 -7.100) 25.213 3.706 ( 6.627 11.478 3.275) 13.652 3.725 ( 14.193 24.584 1.343) 28.419 7.626 ( 9.737 16.865 1.660) 19.544 7.703 ( 11.127 19.273 -1.555) 22.309 8.258 ( -8.656 -14.993 6.900) 18.637 8.672 ( -12.756 -22.094 -12.652) 28.477 9.794 ( 5.159 8.936 22.529) 24.780 10.502 ( -2.681 -4.644 -1.459) 5.557 10.576 ( -1.979 -3.427 -0.211) 3.963 10.904 ( 0.810 1.404 -25.446) 25.498 12.352 ( -14.758 -25.562 16.092) 33.618 12.824 ( -13.756 -23.826 -7.171) 28.431 14.475 ( 2.143 3.712 5.902) 7.294 14.742 ( 0.741 1.284 -5.482) 5.679 ======================= Grid point 345 (52/99) ======================= q-point: ( 0.18 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 5.020 6.408 11.102) 13.766 2.033 ( -1.405 -2.240 -16.674) 16.882 2.105 ( 7.664 14.848 1.288) 16.758 2.173 ( 6.219 13.557 -1.626) 15.004 2.701 ( 8.927 18.070 0.828) 20.172 2.732 ( 8.088 16.169 -0.262) 18.081 2.860 ( 5.251 6.053 13.153) 15.402 3.268 ( 11.249 13.026 -6.018) 18.233 3.622 ( 4.198 5.454 -0.844) 6.935 3.641 ( 11.525 13.517 -0.969) 17.790 4.189 ( 19.818 23.990 2.335) 31.205 4.265 ( 18.949 23.290 -1.074) 30.044 7.934 ( 6.541 11.995 2.075) 13.819 7.982 ( -3.745 -6.123 1.874) 7.418 8.103 ( 7.387 17.077 0.204) 18.607 8.294 ( -7.878 -10.450 -6.612) 14.662 9.907 ( 1.352 1.826 17.194) 17.343 10.427 ( -2.071 -2.298 0.332) 3.111 10.515 ( -2.662 -0.608 -0.993) 2.905 10.868 ( -3.160 -5.452 -26.161) 26.910 11.866 ( -15.174 -19.139 18.610) 30.706 12.363 ( -15.508 -18.312 -7.175) 25.046 14.533 ( 2.525 -0.302 4.753) 5.390 14.745 ( 1.153 -3.647 -4.202) 5.682 ======================= Grid point 346 (53/99) ======================= q-point: ( 0.24 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 3.893 3.814 7.290) 9.102 1.962 ( -2.922 -4.011 -10.371) 11.497 2.360 ( 5.054 14.712 0.797) 15.576 2.398 ( 3.827 14.424 -0.780) 14.944 2.995 ( 6.211 11.209 5.396) 13.905 3.016 ( 6.584 15.930 2.028) 17.356 3.026 ( 4.814 13.369 2.992) 14.521 3.456 ( 2.737 1.808 -11.110) 11.584 3.808 ( 10.039 8.197 6.020) 14.290 3.957 ( 10.832 9.500 -2.002) 14.546 4.729 ( 18.697 17.560 1.209) 25.679 4.782 ( 17.632 17.135 -1.002) 24.607 7.879 ( 0.828 -3.690 1.800) 4.188 7.956 ( 1.356 -7.587 -1.246) 7.808 8.370 ( 5.696 17.078 0.421) 18.007 8.433 ( 6.549 20.704 -1.940) 21.802 9.882 ( -2.949 -2.905 13.137) 13.774 10.377 ( -3.823 1.037 1.241) 4.152 10.468 ( -4.929 2.714 -2.932) 6.344 10.677 ( -9.533 -10.405 -21.376) 25.614 11.503 ( -9.040 -11.000 16.867) 22.073 11.950 ( -14.753 -12.637 -6.406) 20.454 14.550 ( 2.275 -4.664 3.754) 6.405 14.716 ( 2.091 -7.485 -3.282) 8.436 ======================= Grid point 347 (54/99) ======================= q-point: ( 0.29 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 2.320 1.631 4.190) 5.060 1.869 ( -2.817 -4.070 -5.411) 7.333 2.562 ( 1.700 14.408 0.509) 14.517 2.582 ( 0.885 14.487 -0.311) 14.518 3.136 ( 4.086 3.061 6.013) 7.888 3.251 ( 1.609 16.992 -0.123) 17.069 3.268 ( 2.602 18.051 0.444) 18.243 3.465 ( -1.334 0.052 -7.062) 7.187 4.058 ( 10.541 5.014 3.888) 12.303 4.186 ( 7.989 4.396 -1.987) 9.333 5.158 ( 15.137 10.792 0.683) 18.603 5.190 ( 14.011 10.708 -0.635) 17.646 7.946 ( 7.809 1.484 1.993) 8.194 8.012 ( 11.955 -3.356 -0.733) 12.439 8.648 ( 6.064 17.453 1.081) 18.508 8.724 ( 4.661 18.707 -2.051) 19.388 9.782 ( -3.494 -4.441 8.395) 10.119 10.232 ( -12.982 -8.280 -7.532) 17.141 10.355 ( -9.475 3.242 -2.630) 10.353 10.452 ( -10.672 3.213 -2.774) 11.485 11.338 ( -1.848 -5.394 8.498) 10.233 11.621 ( -11.839 -7.560 -4.587) 14.777 14.523 ( 1.705 -7.296 3.407) 8.231 14.673 ( 2.862 -9.532 -2.959) 10.383 ======================= Grid point 348 (55/99) ======================= q-point: ( 0.35 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 0.017 -0.282 2.599) 2.615 1.805 ( -0.386 -2.711 -2.952) 4.027 2.699 ( -1.681 13.410 0.352) 13.519 2.709 ( -2.265 13.728 -0.075) 13.914 3.202 ( 1.421 1.194 3.304) 3.789 3.354 ( -1.690 2.155 -2.795) 3.913 3.451 ( -2.420 18.484 0.270) 18.644 3.478 ( -3.956 14.572 -1.201) 15.147 4.248 ( 8.230 0.849 1.925) 8.495 4.322 ( 5.579 0.159 -1.262) 5.722 5.456 ( 10.838 4.626 0.285) 11.787 5.468 ( 9.668 4.886 -0.220) 10.835 8.138 ( 10.164 3.930 4.108) 11.646 8.270 ( 19.190 -0.560 -1.379) 19.248 8.891 ( 4.164 11.299 0.434) 12.050 8.943 ( 2.350 12.267 -1.781) 12.616 9.715 ( 0.368 -1.580 3.028) 3.435 9.905 ( -12.233 -7.037 -4.345) 14.766 10.209 ( -14.952 7.405 0.378) 16.690 10.283 ( -15.138 5.730 -1.368) 16.244 11.300 ( 0.884 -2.173 2.516) 3.440 11.404 ( -7.602 -2.751 -1.953) 8.317 14.474 ( 1.513 -7.604 3.567) 8.535 14.631 ( 3.456 -9.831 -3.061) 10.861 ======================= Grid point 349 (56/99) ======================= q-point: ( 0.41 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( -0.448 -0.768 2.858) 2.993 1.795 ( 1.155 -1.884 -2.901) 3.647 2.767 ( -4.644 11.448 0.289) 12.358 2.774 ( -5.459 12.760 -0.005) 13.878 3.220 ( -0.090 0.699 1.952) 2.075 3.322 ( -0.856 -1.103 -2.400) 2.777 3.545 ( -7.665 18.005 0.097) 19.569 3.547 ( -7.983 17.925 0.068) 19.622 4.351 ( 4.615 -2.532 0.867) 5.335 4.384 ( 3.465 -3.048 -0.566) 4.650 5.612 ( 4.359 -0.095 0.089) 4.361 5.613 ( 5.160 -0.770 0.043) 5.218 8.314 ( 5.062 2.342 6.916) 8.885 8.600 ( 18.609 -2.109 -4.421) 19.243 8.926 ( -5.256 -2.562 1.038) 5.938 9.035 ( 0.120 2.680 -1.943) 3.313 9.779 ( 2.406 3.485 -0.469) 4.261 9.789 ( 4.827 1.692 -0.616) 5.151 10.000 ( -19.631 13.005 0.987) 23.568 10.068 ( -17.012 9.346 -1.940) 19.507 11.302 ( -1.062 0.331 0.005) 1.113 11.305 ( -1.678 0.124 0.001) 1.682 14.437 ( 2.460 -6.455 3.819) 7.893 14.603 ( 4.379 -9.122 -3.244) 10.626 ======================= Grid point 362 (57/99) ======================= q-point: ( 0.18 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 2.795 4.842 7.593) 9.429 1.967 ( -2.458 -4.257 -11.079) 12.121 2.395 ( 8.280 14.341 0.993) 16.589 2.444 ( 7.825 13.553 -1.087) 15.687 2.971 ( 4.097 7.096 10.711) 13.485 3.056 ( 10.113 17.515 0.219) 20.226 3.069 ( 9.115 15.788 0.140) 18.231 3.436 ( 2.315 4.009 -11.384) 12.289 3.762 ( 5.534 9.585 6.051) 12.613 3.909 ( 7.223 12.510 -1.993) 14.583 4.651 ( 12.833 22.227 1.400) 25.704 4.711 ( 12.353 21.396 -1.143) 24.732 7.853 ( -2.152 -3.727 1.091) 4.440 7.904 ( -4.403 -7.626 -1.022) 8.865 8.410 ( 8.759 15.171 0.772) 17.535 8.486 ( 10.743 18.608 -2.199) 21.599 9.894 ( -1.920 -3.326 13.663) 14.193 10.418 ( 0.515 0.891 1.202) 1.582 10.539 ( 1.821 3.154 -2.050) 4.179 10.694 ( -6.862 -11.886 -23.413) 27.139 11.529 ( -8.377 -14.509 18.595) 25.029 12.018 ( -9.516 -16.482 -7.064) 20.300 14.502 ( -1.555 -2.693 3.411) 4.616 14.653 ( -3.035 -5.256 -2.991) 6.766 ======================= Grid point 363 (58/99) ======================= q-point: ( 0.24 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 2.031 2.468 4.512) 5.529 1.875 ( -2.882 -4.718 -6.172) 8.286 2.657 ( 5.148 14.914 0.868) 15.801 2.693 ( 4.472 15.087 -0.678) 15.750 3.097 ( 4.082 4.131 7.468) 9.461 3.358 ( 4.090 12.933 -1.032) 13.604 3.377 ( 6.802 18.310 0.173) 19.534 3.483 ( 2.209 5.126 -8.079) 9.820 3.960 ( 7.160 6.872 5.361) 11.280 4.120 ( 6.028 6.987 -2.375) 9.529 5.043 ( 11.891 13.865 0.952) 18.290 5.087 ( 11.253 13.413 -0.902) 17.532 7.837 ( 3.878 -2.852 0.471) 4.837 7.860 ( 4.066 2.039 -0.443) 4.570 8.701 ( 6.920 15.003 1.876) 16.628 8.810 ( 6.635 16.769 -2.705) 18.236 9.790 ( -3.805 -6.323 10.126) 12.530 10.330 ( -10.143 -12.309 -10.713) 19.213 10.520 ( -2.992 5.501 -3.223) 7.043 10.620 ( -1.172 7.969 -2.904) 8.562 11.311 ( -3.626 -8.650 13.562) 16.489 11.721 ( -9.549 -10.571 -6.356) 15.599 14.438 ( -0.492 -6.225 2.561) 6.749 14.551 ( -0.523 -8.731 -2.242) 9.030 ======================= Grid point 364 (59/99) ======================= q-point: ( 0.29 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 0.729 0.633 2.237) 2.436 1.789 ( -1.661 -3.965 -2.890) 5.180 2.851 ( 0.649 13.975 1.075) 14.032 2.884 ( 0.014 15.906 -0.419) 15.912 3.188 ( 2.607 2.899 3.820) 5.458 3.380 ( -1.843 -1.789 -4.193) 4.917 3.649 ( 2.744 19.825 0.529) 20.021 3.691 ( 1.543 20.458 -1.605) 20.579 4.124 ( 6.944 1.792 3.507) 7.983 4.249 ( 3.775 2.232 -2.051) 4.841 5.324 ( 9.854 5.668 0.613) 11.385 5.353 ( 9.120 5.467 -0.612) 10.651 7.982 ( 13.498 1.025 1.107) 13.582 8.019 ( 8.989 6.174 -0.411) 10.913 8.923 ( 4.217 9.607 1.800) 10.645 9.030 ( 2.059 11.575 -2.751) 12.074 9.675 ( -1.135 -6.473 6.104) 8.969 9.995 ( -11.060 -13.846 -6.893) 19.014 10.533 ( -8.670 13.136 -0.446) 15.746 10.619 ( -11.063 12.388 -1.194) 16.651 11.239 ( 2.326 -4.455 6.920) 8.553 11.497 ( -7.318 -5.030 -4.435) 9.926 14.372 ( 0.925 -7.465 2.201) 7.838 14.470 ( 2.293 -10.591 -1.950) 11.010 ======================= Grid point 365 (60/99) ======================= q-point: ( 0.35 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( -0.932 -0.778 1.826) 2.192 1.754 ( 0.981 -2.494 -2.024) 3.359 2.951 ( -2.887 10.623 1.575) 11.121 3.003 ( -4.258 15.442 -0.685) 16.033 3.245 ( -0.189 4.548 1.252) 4.721 3.329 ( -1.545 -1.631 -2.313) 3.225 3.845 ( -3.382 20.290 0.607) 20.579 3.873 ( -5.277 22.201 -0.625) 22.828 4.231 ( 5.912 -2.334 1.676) 6.573 4.298 ( 2.199 -2.153 -1.208) 3.306 5.492 ( 7.358 -1.249 0.336) 7.471 5.508 ( 6.710 -1.210 -0.333) 6.826 8.244 ( 8.269 6.907 1.173) 10.838 8.276 ( 17.517 1.706 -0.010) 17.600 8.988 ( -3.352 -0.272 1.852) 3.839 9.086 ( -3.087 2.775 -2.589) 4.892 9.657 ( 5.381 -5.058 1.766) 7.593 9.753 ( -2.535 -9.153 -1.428) 9.604 10.465 ( -14.712 15.129 -0.497) 21.109 10.525 ( -17.004 19.716 -1.444) 26.075 11.263 ( 2.731 -1.390 2.941) 4.248 11.378 ( -3.943 -0.018 -1.895) 4.375 14.327 ( 2.164 -6.904 2.106) 7.535 14.422 ( 4.464 -10.951 -1.905) 11.978 ======================= Grid point 366 (61/99) ======================= q-point: ( 0.41 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 0.169 -0.293 2.189) 2.215 1.753 ( 1.335 -2.313 -2.258) 3.497 2.976 ( -4.769 8.259 1.757) 9.698 3.042 ( -7.904 13.690 -1.023) 15.841 3.267 ( -2.967 5.139 0.423) 5.950 3.307 ( 0.039 -0.068 -1.363) 1.366 3.919 ( -10.596 18.353 0.609) 21.202 3.939 ( -11.965 20.724 -0.269) 23.931 4.279 ( 2.209 -3.827 0.368) 4.434 4.294 ( 3.266 -5.657 -0.302) 6.539 5.549 ( 3.302 -5.718 0.220) 6.607 5.559 ( 3.104 -5.376 -0.204) 6.211 8.364 ( -1.588 2.750 2.660) 4.142 8.494 ( 4.772 -8.266 -2.709) 9.921 8.891 ( -0.621 1.076 4.024) 4.211 9.055 ( -0.362 0.628 -3.213) 3.294 9.695 ( 4.679 -8.104 0.064) 9.358 9.703 ( 4.361 -7.554 0.363) 8.730 10.399 ( -11.451 19.833 0.054) 22.901 10.468 ( -15.636 27.082 -2.415) 31.365 11.282 ( 0.704 -1.219 1.889) 2.356 11.347 ( -1.553 2.690 -0.826) 3.214 14.312 ( 3.423 -5.929 2.093) 7.160 14.406 ( 6.023 -10.433 -1.914) 12.198 ======================= Grid point 381 (62/99) ======================= q-point: ( 0.24 0.24 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 0.718 1.244 2.145) 2.581 1.784 ( -2.486 -4.307 -2.927) 5.770 2.919 ( 6.228 10.787 1.650) 12.564 2.974 ( 7.530 13.042 -0.856) 15.084 3.176 ( 2.700 4.677 4.121) 6.793 3.387 ( -1.406 -2.435 -4.627) 5.414 3.723 ( 9.412 16.302 0.554) 18.832 3.780 ( 9.885 17.122 -2.675) 19.951 4.073 ( 2.813 4.872 5.077) 7.578 4.234 ( 2.731 4.731 -2.504) 6.009 5.262 ( 4.746 8.220 0.725) 9.519 5.296 ( 4.431 7.675 -0.712) 8.890 7.867 ( 3.548 6.146 2.184) 7.425 7.971 ( 5.176 8.964 -2.197) 10.582 8.935 ( 4.928 8.535 2.349) 10.131 9.074 ( 5.618 9.730 -3.569) 11.789 9.649 ( -4.305 -7.456 7.551) 11.452 10.020 ( -9.742 -16.874 -7.729) 20.961 10.687 ( 5.153 8.925 -1.100) 10.365 10.802 ( 4.671 8.091 -3.601) 10.012 11.174 ( -2.468 -4.274 11.657) 12.659 11.538 ( -4.478 -7.757 -5.731) 10.633 14.323 ( -2.922 -5.062 1.514) 6.038 14.390 ( -4.199 -7.274 -1.324) 8.503 ======================= Grid point 382 (63/99) ======================= q-point: ( 0.29 0.24 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( -0.767 -0.017 0.763) 1.082 1.718 ( -0.302 -3.159 -1.076) 3.350 3.046 ( 0.290 4.548 3.108) 5.516 3.181 ( 0.997 12.508 -2.439) 12.782 3.306 ( 2.995 10.132 0.520) 10.578 3.345 ( -0.978 0.148 -1.282) 1.619 3.985 ( 4.122 10.923 0.761) 11.700 4.043 ( 5.180 6.861 -2.356) 8.914 4.191 ( 2.599 12.613 4.015) 13.490 4.317 ( 0.368 7.495 -2.034) 7.775 5.369 ( 4.188 -1.193 0.481) 4.381 5.392 ( 3.754 -1.611 -0.480) 4.113 8.067 ( 11.041 7.648 2.656) 13.692 8.193 ( 8.206 11.192 -2.631) 14.125 9.028 ( -0.365 1.617 2.137) 2.705 9.173 ( -2.280 3.229 -4.181) 5.754 9.531 ( 0.636 -7.886 4.743) 9.224 9.714 ( -6.830 -14.239 -1.940) 15.911 10.790 ( -6.349 11.042 -1.858) 12.872 10.890 ( -4.671 12.722 -3.734) 14.057 11.185 ( 4.922 0.343 8.113) 9.496 11.427 ( -2.720 -1.923 -3.348) 4.723 14.247 ( -0.182 -5.027 0.610) 5.067 14.274 ( 0.070 -8.959 -0.546) 8.976 ======================= Grid point 383 (64/99) ======================= q-point: ( 0.35 0.24 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( -0.869 -0.427 1.169) 1.518 1.707 ( 1.257 -2.163 -1.273) 2.807 3.065 ( -0.890 1.834 3.031) 3.653 3.234 ( -1.877 3.201 -4.934) 6.174 3.374 ( -3.717 10.830 2.321) 11.683 3.427 ( -3.307 12.738 -0.633) 13.175 4.064 ( 2.874 -3.124 1.657) 4.556 4.137 ( 5.103 -4.298 -1.501) 6.839 4.347 ( -6.765 21.559 1.039) 22.620 4.391 ( -6.924 17.194 -0.842) 18.555 5.399 ( 5.309 -8.293 0.276) 9.851 5.412 ( 5.110 -8.604 -0.268) 10.011 8.332 ( 10.028 3.884 1.764) 10.898 8.414 ( 3.287 9.591 -1.835) 10.304 8.957 ( -5.851 -1.196 2.319) 6.406 9.093 ( -4.803 -1.216 -4.353) 6.595 9.515 ( 5.740 -8.814 1.918) 10.691 9.548 ( 1.956 -11.078 1.983) 11.423 10.752 ( -9.584 13.045 0.377) 16.192 10.916 ( -8.604 15.498 -7.276) 19.161 11.266 ( 1.217 3.085 5.968) 6.828 11.397 ( -1.414 1.688 -0.813) 2.347 14.215 ( 1.698 -4.391 0.033) 4.708 14.217 ( 3.750 -9.336 -0.059) 10.061 ======================= Grid point 399 (65/99) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( -0.824 -1.428 0.106) 1.652 1.674 ( -0.299 -0.517 -0.226) 0.639 3.077 ( 0.072 0.124 3.171) 3.174 3.252 ( -0.610 -1.057 -4.628) 4.787 3.501 ( 6.391 11.070 1.598) 12.882 3.534 ( 6.454 11.179 -0.250) 12.911 3.999 ( -2.885 -4.998 1.107) 5.876 4.044 ( -1.624 -2.812 -0.831) 3.352 4.546 ( 10.165 17.607 0.611) 20.340 4.576 ( 8.828 15.290 -0.677) 17.669 5.284 ( -3.977 -6.888 0.299) 7.959 5.297 ( -4.275 -7.405 -0.268) 8.555 8.261 ( 6.213 10.762 3.493) 12.908 8.434 ( 7.038 12.189 -3.887) 14.602 9.013 ( -1.442 -2.498 0.718) 2.972 9.158 ( -2.931 -5.076 -6.430) 8.701 9.391 ( -2.908 -5.036 4.887) 7.596 9.465 ( -5.730 -9.925 3.219) 11.904 10.930 ( 1.773 3.070 -2.208) 4.177 11.019 ( 1.203 2.084 -4.925) 5.481 11.300 ( 4.882 8.456 5.406) 11.160 11.419 ( 0.375 0.650 -0.275) 0.800 14.132 ( -3.003 -5.202 0.981) 6.086 14.178 ( -1.215 -2.105 -0.956) 2.612 ======================= Grid point 400 (66/99) ======================= q-point: ( 0.35 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( -0.261 0.451 0.424) 0.672 1.671 ( 0.833 -1.443 -0.478) 1.734 3.077 ( -0.031 0.053 2.978) 2.979 3.238 ( 0.220 -0.380 -4.087) 4.111 3.633 ( -7.040 12.194 1.434) 14.153 3.674 ( -6.021 10.428 -0.543) 12.054 3.919 ( 5.176 -8.966 1.770) 10.503 3.994 ( 4.593 -7.956 -1.433) 9.298 4.763 ( -10.700 18.532 0.118) 21.400 4.771 ( -10.301 17.841 -0.235) 20.603 5.177 ( 7.621 -13.200 0.160) 15.243 5.182 ( 7.839 -13.577 -0.074) 15.677 8.397 ( -1.170 2.026 3.940) 4.583 8.585 ( -3.499 6.061 -4.128) 8.125 8.977 ( -1.606 2.781 -1.180) 3.421 9.057 ( 1.228 -2.127 -6.227) 6.693 9.355 ( 3.579 -6.197 5.836) 9.234 9.355 ( 3.632 -6.293 4.159) 8.372 10.950 ( -3.926 6.801 -1.430) 7.982 11.039 ( 0.365 -0.632 -5.709) 5.756 11.395 ( -3.524 6.104 3.404) 7.828 11.429 ( -0.658 1.139 1.284) 1.838 14.079 ( 2.284 -3.956 1.705) 4.876 14.158 ( 0.819 -1.419 -1.631) 2.312 ======================= Grid point 614 (67/99) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 0.000 0.000 -16.264) 16.264 0.650 ( 0.000 -0.000 -16.264) 16.264 0.650 ( 0.000 -0.000 16.264) 16.264 0.650 ( 0.000 0.000 16.264) 16.264 1.656 ( 0.000 -0.000 -42.290) 42.290 1.656 ( -0.000 0.000 42.290) 42.290 1.663 ( 0.000 0.000 -6.331) 6.331 1.663 ( 0.000 0.000 -6.331) 6.331 1.663 ( 0.000 -0.000 6.331) 6.331 1.663 ( 0.000 0.000 6.331) 6.331 4.171 ( 0.000 0.000 -18.615) 18.615 4.171 ( 0.000 0.000 18.615) 18.615 6.814 ( -0.000 0.000 -0.848) 0.848 6.814 ( -0.000 0.000 -0.848) 0.848 6.814 ( 0.000 -0.000 0.848) 0.848 6.814 ( -0.000 0.000 0.848) 0.848 10.823 ( -0.000 0.000 -0.563) 0.563 10.823 ( -0.000 0.000 -0.563) 0.563 10.823 ( 0.000 0.000 0.563) 0.563 10.823 ( -0.000 0.000 0.563) 0.563 14.247 ( 0.000 0.000 -0.954) 0.954 14.247 ( -0.000 0.000 0.954) 0.954 14.292 ( 0.000 0.000 -0.153) 0.153 14.292 ( 0.000 0.000 0.153) 0.153 ======================= Grid point 616 (68/99) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 17.181 9.920 -12.227) 23.304 0.885 ( 17.181 9.920 12.227) 23.304 1.117 ( 27.677 15.979 -11.652) 34.016 1.117 ( 27.677 15.979 11.652) 34.016 1.709 ( 7.141 4.123 -37.784) 38.673 1.709 ( 7.141 4.123 37.784) 38.673 1.725 ( 5.413 3.125 -6.123) 8.750 1.725 ( 5.413 3.125 6.123) 8.750 1.877 ( 17.444 10.071 -5.965) 21.007 1.877 ( 17.444 10.071 5.965) 21.007 3.862 ( -15.904 -9.182 -8.449) 20.214 3.862 ( -15.904 -9.182 8.449) 20.214 6.895 ( 6.977 4.028 -0.557) 8.075 6.895 ( 6.977 4.028 0.557) 8.075 7.755 ( 57.949 33.457 -20.607) 70.015 7.755 ( 57.949 33.457 20.607) 70.015 10.564 ( -19.389 -11.194 -1.133) 22.417 10.564 ( -19.389 -11.194 1.133) 22.417 10.792 ( -2.673 -1.544 -0.526) 3.132 10.792 ( -2.673 -1.544 0.526) 3.132 14.021 ( -19.627 -11.332 -5.723) 23.375 14.021 ( -19.627 -11.332 5.723) 23.375 14.330 ( 4.842 2.796 -2.798) 6.252 14.330 ( 4.842 2.796 2.798) 6.252 ======================= Grid point 618 (69/99) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 17.749 10.248 -8.100) 22.038 1.300 ( 17.749 10.248 8.100) 22.038 1.494 ( 6.719 3.879 -25.077) 26.250 1.494 ( 6.719 3.879 25.077) 26.250 1.905 ( 10.277 5.934 -5.182) 12.949 1.905 ( 10.277 5.934 5.182) 12.949 2.124 ( 25.723 14.851 -12.949) 32.403 2.124 ( 25.723 14.851 12.949) 32.403 2.418 ( 29.452 17.004 -3.643) 34.203 2.418 ( 29.452 17.004 3.643) 34.203 3.620 ( -5.645 -3.259 -7.189) 9.704 3.620 ( -5.645 -3.259 7.189) 9.704 7.117 ( 12.117 6.996 -0.200) 13.993 7.117 ( 12.117 6.996 0.200) 13.993 8.698 ( 17.577 10.148 -3.445) 20.586 8.698 ( 17.577 10.148 3.445) 20.586 10.194 ( -6.746 -3.895 -20.028) 21.489 10.194 ( -6.746 -3.895 20.028) 21.489 10.707 ( -4.550 -2.627 -0.376) 5.268 10.707 ( -4.550 -2.627 0.376) 5.268 13.484 ( -26.069 -15.051 -10.715) 31.952 13.484 ( -26.069 -15.051 10.715) 31.952 14.462 ( 6.299 3.637 -7.448) 10.411 14.462 ( 6.299 3.637 7.448) 10.411 ======================= Grid point 620 (70/99) ======================= q-point: ( 0.18 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 4.242 2.449 -24.262) 24.752 1.604 ( 4.242 2.449 24.262) 24.752 1.660 ( 13.895 8.022 -4.687) 16.715 1.660 ( 13.895 8.022 4.687) 16.715 2.178 ( 13.221 7.633 -3.226) 15.603 2.178 ( 13.221 7.633 3.226) 15.603 2.672 ( 21.300 12.297 -1.085) 24.619 2.672 ( 21.300 12.297 1.085) 24.619 3.111 ( 27.451 15.849 -3.870) 31.933 3.111 ( 27.451 15.849 3.870) 31.933 3.619 ( 7.737 4.467 -3.850) 9.728 3.619 ( 7.737 4.467 3.850) 9.728 7.422 ( 14.277 8.243 -1.101) 16.522 7.422 ( 14.277 8.243 1.101) 16.522 8.620 ( -15.562 -8.985 -12.569) 21.929 8.620 ( -15.562 -8.985 12.569) 21.929 10.273 ( 7.452 4.302 -32.362) 33.486 10.273 ( 7.452 4.302 32.362) 33.486 10.595 ( -5.132 -2.963 -0.005) 5.926 10.595 ( -5.132 -2.963 0.005) 5.926 12.880 ( -26.453 -15.273 -12.545) 33.021 12.880 ( -26.453 -15.273 12.545) 33.021 14.603 ( 5.814 3.357 -8.869) 11.124 14.603 ( 5.814 3.357 8.869) 11.124 ======================= Grid point 622 (71/99) ======================= q-point: ( 0.24 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 3.541 2.044 -19.086) 19.519 1.695 ( 3.541 2.044 19.086) 19.519 1.940 ( 10.917 6.303 -2.195) 12.795 1.940 ( 10.917 6.303 2.195) 12.795 2.480 ( 12.874 7.433 -1.550) 14.946 2.480 ( 12.874 7.433 1.550) 14.946 3.050 ( 11.461 6.617 -9.575) 16.334 3.050 ( 11.461 6.617 9.575) 16.334 3.538 ( 14.226 8.214 -1.996) 16.548 3.538 ( 14.226 8.214 1.996) 16.548 4.066 ( 27.011 15.595 -2.110) 31.261 4.066 ( 27.011 15.595 2.110) 31.261 7.747 ( 14.036 8.104 -1.794) 16.307 7.747 ( 14.036 8.104 1.794) 16.307 8.262 ( -13.290 -7.673 -9.278) 17.933 8.262 ( -13.290 -7.673 9.278) 17.933 10.362 ( -0.381 -0.220 -28.966) 28.969 10.362 ( -0.381 -0.220 28.966) 28.969 10.481 ( -4.852 -2.801 -0.694) 5.645 10.481 ( -4.852 -2.801 0.694) 5.645 12.308 ( -23.278 -13.440 -12.958) 29.840 12.308 ( -23.278 -13.440 12.958) 29.840 14.716 ( 3.973 2.294 -7.801) 9.050 14.716 ( 3.973 2.294 7.801) 9.050 ======================= Grid point 624 (72/99) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 1.596 0.921 -13.223) 13.350 1.754 ( 1.596 0.921 13.223) 13.350 2.163 ( 8.730 5.041 -0.877) 10.119 2.163 ( 8.730 5.041 0.877) 10.119 2.749 ( 10.624 6.134 -0.747) 12.291 2.749 ( 10.624 6.134 0.747) 12.291 3.227 ( 5.200 3.002 -12.849) 14.183 3.227 ( 5.200 3.002 12.849) 14.183 3.866 ( 14.021 8.095 -3.716) 16.612 3.866 ( 14.021 8.095 3.716) 16.612 4.661 ( 24.045 13.882 -1.374) 27.798 4.661 ( 24.045 13.882 1.374) 27.798 8.057 ( 13.348 7.707 -2.195) 15.569 8.057 ( 13.348 7.707 2.195) 15.569 8.076 ( -2.606 -1.505 -6.446) 7.114 8.076 ( -2.606 -1.505 6.446) 7.114 10.264 ( -7.803 -4.505 -23.826) 25.472 10.264 ( -7.803 -4.505 23.826) 25.472 10.370 ( -5.064 -2.924 -1.626) 6.069 10.370 ( -5.064 -2.924 1.626) 6.069 11.844 ( -17.237 -9.952 -11.179) 22.829 11.844 ( -17.237 -9.952 11.179) 22.829 14.776 ( 1.187 0.685 -6.402) 6.547 14.776 ( 1.187 0.685 6.402) 6.547 ======================= Grid point 626 (73/99) ======================= q-point: ( 0.35 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( -0.038 -0.022 -7.808) 7.808 1.770 ( -0.038 -0.022 7.808) 7.808 2.336 ( 6.522 3.765 -0.375) 7.540 2.336 ( 6.522 3.765 0.375) 7.540 2.959 ( 7.777 4.490 -0.431) 8.991 2.959 ( 7.777 4.490 0.431) 8.991 3.304 ( 1.595 0.921 -9.410) 9.589 3.304 ( 1.595 0.921 9.410) 9.589 4.149 ( 10.639 6.143 -3.405) 12.748 4.149 ( 10.639 6.143 3.405) 12.748 5.139 ( 17.965 10.372 -0.540) 20.751 5.139 ( 17.965 10.372 0.540) 20.751 8.143 ( 7.955 4.593 -6.817) 11.439 8.143 ( 7.955 4.593 6.817) 11.439 8.358 ( 13.195 7.618 -2.516) 15.443 8.358 ( 13.195 7.618 2.516) 15.443 10.033 ( -11.874 -6.856 -15.381) 20.605 10.033 ( -11.874 -6.856 15.381) 20.605 10.241 ( -6.447 -3.722 -2.473) 7.844 10.241 ( -6.447 -3.722 2.473) 7.844 11.530 ( -10.468 -6.044 -6.439) 13.696 11.530 ( -10.468 -6.044 6.439) 13.696 14.772 ( -1.343 -0.775 -5.839) 6.041 14.772 ( -1.343 -0.775 5.839) 6.041 ======================= Grid point 628 (74/99) ======================= q-point: ( 0.41 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -0.509 -0.294 -4.887) 4.922 1.762 ( -0.509 -0.294 4.887) 4.922 2.457 ( 4.060 2.344 -0.439) 4.709 2.457 ( 4.060 2.344 0.439) 4.709 3.101 ( 4.744 2.739 -0.314) 5.487 3.101 ( 4.744 2.739 0.314) 5.487 3.306 ( -1.023 -0.591 -5.551) 5.675 3.306 ( -1.023 -0.591 5.551) 5.675 4.346 ( 6.628 3.827 -1.904) 7.887 4.346 ( 6.628 3.827 1.904) 7.887 5.475 ( 11.471 6.623 -0.253) 13.248 5.475 ( 11.471 6.623 0.253) 13.248 8.393 ( 12.761 7.367 -10.609) 18.157 8.393 ( 12.761 7.367 10.609) 18.157 8.650 ( 12.022 6.941 -2.945) 14.191 8.650 ( 12.022 6.941 2.945) 14.191 9.751 ( -12.395 -7.156 -5.335) 15.274 9.751 ( -12.395 -7.156 5.335) 15.274 10.079 ( -7.517 -4.340 -2.928) 9.160 10.079 ( -7.517 -4.340 2.928) 9.160 11.357 ( -5.149 -2.973 -1.195) 6.064 11.357 ( -5.149 -2.973 1.195) 6.064 14.727 ( -2.269 -1.310 -6.087) 6.627 14.727 ( -2.269 -1.310 6.087) 6.627 ======================= Grid point 630 (75/99) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( -0.231 -0.133 -4.998) 5.005 1.753 ( -0.231 -0.133 4.998) 5.005 2.519 ( 1.381 0.797 -0.532) 1.681 2.519 ( 1.381 0.797 0.532) 1.681 3.173 ( 1.599 0.923 -0.275) 1.866 3.173 ( 1.599 0.923 0.275) 1.866 3.280 ( -0.853 -0.493 -3.488) 3.624 3.280 ( -0.853 -0.493 3.488) 3.624 4.448 ( 2.276 1.314 -0.910) 2.782 4.448 ( 2.276 1.314 0.910) 2.782 5.653 ( 4.029 2.326 -0.760) 4.714 5.653 ( 4.029 2.326 0.760) 4.714 8.650 ( 7.787 4.496 -17.537) 19.707 8.650 ( 7.787 4.496 17.537) 19.707 8.867 ( 5.819 3.360 -3.387) 7.524 8.867 ( 5.819 3.360 3.387) 7.524 9.511 ( -7.080 -4.088 -4.904) 9.534 9.511 ( -7.080 -4.088 4.904) 9.534 9.932 ( -4.224 -2.439 -2.950) 5.700 9.932 ( -4.224 -2.439 2.950) 5.700 11.284 ( -1.492 -0.861 -2.437) 2.985 11.284 ( -1.492 -0.861 2.437) 2.985 14.685 ( -1.092 -0.631 -6.512) 6.633 14.685 ( -1.092 -0.631 6.512) 6.633 ======================= Grid point 650 (76/99) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 11.031 19.107 -8.971) 23.816 1.199 ( 11.031 19.107 8.971) 23.816 1.441 ( 5.996 10.386 -22.073) 25.121 1.441 ( 5.996 10.386 22.073) 25.121 1.853 ( 5.611 9.719 -5.486) 12.491 1.853 ( 5.611 9.719 5.486) 12.491 1.968 ( 13.632 23.611 -19.503) 33.521 1.968 ( 13.632 23.611 19.503) 33.521 2.241 ( 15.130 26.205 -4.641) 30.613 2.241 ( 15.130 26.205 4.641) 30.613 3.662 ( -4.748 -8.224 -7.145) 11.883 3.662 ( -4.748 -8.224 7.145) 11.883 7.053 ( 6.756 11.701 -0.026) 13.511 7.053 ( 6.756 11.701 0.026) 13.511 8.544 ( 18.600 32.216 -11.993) 39.085 8.544 ( 18.600 32.216 11.993) 39.085 10.251 ( -8.393 -14.536 -12.015) 20.642 10.251 ( -8.393 -14.536 12.015) 20.642 10.737 ( -2.211 -3.829 -0.513) 4.451 10.737 ( -2.211 -3.829 0.513) 4.451 13.642 ( -14.419 -24.975 -9.799) 30.458 13.642 ( -14.419 -24.975 9.799) 30.458 14.422 ( 3.401 5.891 -6.407) 9.345 14.422 ( 3.401 5.891 6.407) 9.345 ======================= Grid point 652 (77/99) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 7.684 9.874 -10.175) 16.127 1.557 ( 7.684 9.874 10.175) 16.127 1.574 ( 6.780 8.941 -13.166) 17.299 1.574 ( 6.780 8.941 13.166) 17.299 2.097 ( 9.188 13.181 -3.857) 16.523 2.097 ( 9.188 13.181 3.857) 16.523 2.482 ( 18.012 19.748 -4.033) 27.031 2.482 ( 18.012 19.748 4.033) 27.031 2.859 ( 23.938 26.004 -2.487) 35.432 2.859 ( 23.938 26.004 2.487) 35.432 3.582 ( 0.889 0.735 -6.206) 6.312 3.582 ( 0.889 0.735 6.206) 6.312 7.334 ( 10.247 14.666 -1.008) 17.920 7.334 ( 10.247 14.666 1.008) 17.920 8.727 ( -7.636 -8.786 -11.186) 16.144 8.727 ( -7.636 -8.786 11.186) 16.144 10.189 ( 5.566 3.772 -30.371) 31.106 10.189 ( 5.566 3.772 30.371) 31.106 10.649 ( -3.868 -3.081 -0.863) 5.020 10.649 ( -3.868 -3.081 0.863) 5.020 13.102 ( -20.312 -22.557 -12.126) 32.687 13.102 ( -20.312 -22.557 12.126) 32.687 14.543 ( 4.670 4.085 -8.582) 10.589 14.543 ( 4.670 4.085 8.582) 10.589 ======================= Grid point 654 (78/99) ======================= q-point: ( 0.18 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 3.476 2.875 -21.171) 21.646 1.657 ( 3.476 2.875 21.171) 21.646 1.869 ( 8.769 12.575 -3.092) 15.639 1.869 ( 8.769 12.575 3.092) 15.639 2.400 ( 9.762 14.459 -2.023) 17.563 2.400 ( 9.762 14.459 2.023) 17.563 2.917 ( 13.652 11.502 -5.375) 18.643 2.917 ( 13.652 11.502 5.375) 18.643 3.397 ( 13.936 12.109 -4.615) 19.030 3.397 ( 13.936 12.109 4.615) 19.030 3.822 ( 19.668 16.963 -1.479) 26.015 3.822 ( 19.668 16.963 1.479) 26.015 7.666 ( 10.352 15.991 -1.988) 19.153 7.666 ( 10.352 15.991 1.988) 19.153 8.388 ( -13.340 -13.656 -11.029) 22.047 8.388 ( -13.340 -13.656 11.029) 22.047 10.317 ( 3.979 0.084 -26.911) 27.204 10.317 ( 3.979 0.084 26.911) 27.204 10.552 ( -4.731 -1.531 -2.665) 5.641 10.552 ( -4.731 -1.531 2.665) 5.641 12.538 ( -21.257 -18.665 -13.090) 31.170 12.538 ( -21.257 -18.665 13.090) 31.170 14.651 ( 4.741 1.170 -8.091) 9.450 14.651 ( 4.741 1.170 8.091) 9.450 ======================= Grid point 656 (79/99) ======================= q-point: ( 0.24 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 2.364 1.456 -15.658) 15.903 1.731 ( 2.364 1.456 15.658) 15.903 2.118 ( 6.583 11.519 -1.458) 13.347 2.118 ( 6.583 11.519 1.458) 13.347 2.695 ( 7.995 14.062 -0.943) 16.203 2.695 ( 7.995 14.062 0.943) 16.203 3.160 ( 6.804 4.537 -12.737) 15.136 3.160 ( 6.804 4.537 12.737) 15.136 3.716 ( 13.219 9.601 -2.468) 16.523 3.716 ( 13.219 9.601 2.468) 16.523 4.404 ( 23.842 18.081 -1.841) 29.979 4.404 ( 23.842 18.081 1.841) 29.979 7.975 ( 7.396 10.973 -2.049) 13.391 7.975 ( 7.396 10.973 2.049) 13.391 8.120 ( -4.397 -2.792 -6.471) 8.307 8.120 ( -4.397 -2.792 6.471) 8.307 10.303 ( -2.912 -4.457 -21.705) 22.349 10.303 ( -2.912 -4.457 21.705) 22.349 10.454 ( -5.548 -0.891 -4.122) 6.968 10.454 ( -5.548 -0.891 4.122) 6.968 12.035 ( -18.324 -13.824 -12.660) 26.214 12.035 ( -18.324 -13.824 12.660) 26.214 14.720 ( 3.755 -2.124 -6.596) 7.882 14.720 ( 3.755 -2.124 6.596) 7.882 ======================= Grid point 658 (80/99) ======================= q-point: ( 0.29 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 0.727 -0.094 -9.961) 9.987 1.763 ( 0.727 -0.094 9.961) 9.987 2.320 ( 4.214 10.755 -0.621) 11.568 2.320 ( 4.214 10.755 0.621) 11.568 2.942 ( 5.057 13.268 -0.476) 14.207 2.942 ( 5.057 13.268 0.476) 14.207 3.275 ( 3.360 1.831 -11.391) 12.016 3.275 ( 3.360 1.831 11.391) 12.016 4.018 ( 11.871 6.995 -3.936) 14.330 4.018 ( 11.871 6.995 3.936) 14.330 4.933 ( 19.541 13.398 -1.049) 23.717 4.933 ( 19.541 13.398 1.049) 23.717 8.026 ( 5.835 -2.491 -4.384) 7.712 8.026 ( 5.835 -2.491 4.384) 7.712 8.317 ( 7.314 17.087 -1.685) 18.662 8.317 ( 7.314 17.087 1.685) 18.662 10.141 ( -8.725 -7.032 -18.084) 21.274 10.141 ( -8.725 -7.032 18.084) 21.274 10.344 ( -7.157 0.014 -3.278) 7.872 10.344 ( -7.157 0.014 3.278) 7.872 11.658 ( -12.733 -8.813 -9.457) 18.145 11.658 ( -12.733 -8.813 9.457) 18.145 14.735 ( 2.074 -4.735 -5.622) 7.638 14.735 ( 2.074 -4.735 5.622) 7.638 ======================= Grid point 660 (81/99) ======================= q-point: ( 0.35 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( -0.115 -0.872 -5.604) 5.672 1.761 ( -0.115 -0.872 5.604) 5.672 2.471 ( 1.616 9.730 -0.362) 9.870 2.471 ( 1.616 9.730 0.362) 9.870 3.125 ( 1.700 12.037 -0.265) 12.159 3.125 ( 1.700 12.037 0.265) 12.159 3.313 ( 0.073 0.308 -7.179) 7.186 3.313 ( 0.073 0.308 7.179) 7.186 4.248 ( 8.865 3.693 -2.711) 9.979 4.248 ( 8.865 3.693 2.711) 9.979 5.329 ( 14.153 8.545 -0.296) 16.535 5.329 ( 14.153 8.545 0.296) 16.535 8.198 ( 13.784 1.501 -6.140) 15.164 8.198 ( 13.784 1.501 6.140) 15.164 8.609 ( 7.282 16.188 -1.802) 17.842 8.609 ( 7.282 16.188 1.802) 17.842 9.897 ( -11.295 -6.243 -10.004) 16.329 9.897 ( -11.295 -6.243 10.004) 16.329 10.197 ( -9.796 -0.710 -2.861) 10.230 10.197 ( -9.796 -0.710 2.861) 10.230 11.426 ( -7.079 -4.508 -4.124) 9.350 11.426 ( -7.079 -4.508 4.124) 9.350 14.704 ( 0.720 -5.879 -5.553) 8.119 14.704 ( 0.720 -5.879 5.553) 8.119 ======================= Grid point 662 (82/99) ======================= q-point: ( 0.41 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( -0.044 -0.942 -4.508) 4.605 1.749 ( -0.044 -0.942 4.508) 4.605 2.564 ( -1.134 8.377 -0.375) 8.461 2.564 ( -1.134 8.377 0.375) 8.461 3.235 ( -1.177 9.203 -0.538) 9.293 3.235 ( -1.177 9.203 0.538) 9.293 3.299 ( -2.049 1.420 -3.637) 4.409 3.299 ( -2.049 1.420 3.637) 4.409 4.391 ( 5.338 0.643 -1.341) 5.541 4.391 ( 5.338 0.643 1.341) 5.541 5.579 ( 7.977 3.748 -0.339) 8.820 5.579 ( 7.977 3.748 0.339) 8.820 8.471 ( 14.698 1.386 -10.690) 18.228 8.471 ( 14.698 1.386 10.690) 18.228 8.855 ( 4.428 10.923 -1.978) 11.952 8.855 ( 4.428 10.923 1.978) 11.952 9.673 ( -10.510 1.104 -1.186) 10.634 9.673 ( -10.510 1.104 1.186) 10.634 10.007 ( -9.327 -3.074 -2.647) 10.171 10.007 ( -9.327 -3.074 2.647) 10.171 11.314 ( -3.125 -1.339 -0.712) 3.474 11.314 ( -3.125 -1.339 0.712) 3.474 14.658 ( 0.808 -5.474 -5.969) 8.139 14.658 ( 0.808 -5.474 5.969) 8.139 ======================= Grid point 664 (83/99) ======================= q-point: ( 0.47 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( 0.410 -0.711 -4.883) 4.951 1.744 ( 0.410 -0.711 4.883) 4.951 2.596 ( -3.935 6.816 -0.391) 7.880 2.596 ( -3.935 6.816 0.391) 7.880 3.264 ( -1.287 2.230 -2.299) 3.452 3.264 ( -1.287 2.230 2.299) 3.452 3.291 ( -4.332 7.504 -1.091) 8.733 3.291 ( -4.332 7.504 1.091) 8.733 4.440 ( 1.206 -2.089 -0.790) 2.538 4.440 ( 1.206 -2.089 0.790) 2.538 5.667 ( 0.569 -0.985 -0.589) 1.281 5.667 ( 0.569 -0.985 0.589) 1.281 8.633 ( 3.122 -5.407 -16.090) 17.259 8.633 ( 3.122 -5.407 16.090) 17.259 8.938 ( -1.376 2.384 -4.828) 5.558 8.938 ( -1.376 2.384 4.828) 5.558 9.595 ( -7.394 12.807 -5.697) 15.848 9.595 ( -7.394 12.807 5.697) 15.848 9.889 ( 1.102 -1.908 -2.054) 3.012 9.889 ( 1.102 -1.908 2.054) 3.012 11.282 ( -0.371 0.643 -2.196) 2.318 11.282 ( -0.371 0.643 2.196) 2.318 14.636 ( 2.465 -4.269 -6.215) 7.932 14.636 ( 2.465 -4.269 6.215) 7.932 ======================= Grid point 688 (84/99) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 2.246 3.890 -21.855) 22.312 1.641 ( 2.246 3.890 21.855) 22.312 1.862 ( 8.446 14.628 -3.410) 17.232 1.862 ( 8.446 14.628 3.410) 17.232 2.396 ( 9.501 16.457 -2.145) 19.123 2.396 ( 9.501 16.457 2.145) 19.123 2.850 ( 9.526 16.499 -3.707) 19.409 2.850 ( 9.526 16.499 3.707) 19.409 3.329 ( 10.588 18.338 -4.671) 21.684 3.329 ( 10.588 18.338 4.671) 21.684 3.739 ( 10.514 18.210 -0.253) 21.029 3.739 ( 10.514 18.210 0.253) 21.029 7.665 ( 10.419 18.046 -2.327) 20.967 7.665 ( 10.419 18.046 2.327) 20.967 8.436 ( -10.125 -17.536 -11.772) 23.423 8.436 ( -10.125 -17.536 11.772) 23.423 10.276 ( 1.998 3.461 -26.170) 26.474 10.276 ( 1.998 3.461 26.170) 26.474 10.588 ( -1.910 -3.308 -3.220) 4.995 10.588 ( -1.910 -3.308 3.220) 4.995 12.633 ( -14.062 -24.356 -13.143) 31.043 12.633 ( -14.062 -24.356 13.143) 31.043 14.611 ( 1.510 2.616 -7.954) 8.509 14.611 ( 1.510 2.616 7.954) 8.509 ======================= Grid point 690 (85/99) ======================= q-point: ( 0.18 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 2.035 2.294 -16.923) 17.199 1.710 ( 2.035 2.294 16.923) 17.199 2.137 ( 7.042 14.299 -2.026) 16.068 2.137 ( 7.042 14.299 2.026) 16.068 2.719 ( 8.454 17.230 -0.965) 19.216 2.719 ( 8.454 17.230 0.965) 19.216 3.100 ( 6.330 7.108 -11.624) 15.024 3.100 ( 6.330 7.108 11.624) 15.024 3.622 ( 9.736 11.689 -0.798) 15.233 3.622 ( 9.736 11.689 0.798) 15.233 4.234 ( 18.945 23.096 -2.190) 29.952 4.234 ( 18.945 23.096 2.190) 29.952 7.978 ( 4.092 7.997 -2.171) 9.242 7.978 ( 4.092 7.997 2.171) 9.242 8.164 ( -2.593 -1.313 -6.267) 6.908 8.164 ( -2.593 -1.313 6.267) 6.908 10.301 ( -0.635 -1.460 -21.152) 21.211 10.301 ( -0.635 -1.460 21.152) 21.211 10.514 ( -3.189 -2.438 -3.772) 5.509 10.514 ( -3.189 -2.438 3.772) 5.509 12.169 ( -15.080 -18.419 -13.539) 27.386 12.169 ( -15.080 -18.419 13.539) 27.386 14.642 ( 1.843 -2.007 -6.298) 6.862 14.642 ( 1.843 -2.007 6.298) 6.862 ======================= Grid point 692 (86/99) ======================= q-point: ( 0.24 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 0.933 0.293 -11.491) 11.533 1.748 ( 0.933 0.293 11.491) 11.533 2.379 ( 4.500 14.609 -1.138) 15.329 2.379 ( 4.500 14.609 1.138) 15.329 3.014 ( 5.664 17.799 -0.432) 18.684 3.014 ( 5.664 17.799 0.432) 18.684 3.232 ( 4.065 2.858 -12.579) 13.525 3.232 ( 4.065 2.858 12.579) 13.525 3.901 ( 10.385 8.843 -4.027) 14.222 3.901 ( 10.385 8.843 4.027) 14.222 4.757 ( 18.091 17.263 -1.556) 25.054 4.757 ( 18.091 17.263 1.556) 25.054 7.920 ( 1.148 -6.100 -2.370) 6.644 7.920 ( 1.148 -6.100 2.370) 6.644 8.393 ( 6.409 19.490 -1.977) 20.612 8.393 ( 6.409 19.490 1.977) 20.612 10.203 ( -6.332 -6.174 -19.656) 21.554 10.203 ( -6.332 -6.174 19.656) 21.554 10.453 ( -3.727 1.892 -3.602) 5.518 10.453 ( -3.727 1.892 3.602) 5.518 11.776 ( -12.777 -12.405 -12.168) 21.569 11.776 ( -12.777 -12.405 12.168) 21.569 14.636 ( 2.189 -6.126 -4.956) 8.178 14.636 ( 2.189 -6.126 4.956) 8.178 ======================= Grid point 694 (87/99) ======================= q-point: ( 0.29 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 0.054 -1.020 -6.558) 6.637 1.751 ( 0.054 -1.020 6.558) 6.637 2.573 ( 1.300 14.516 -0.597) 14.586 2.573 ( 1.300 14.516 0.597) 14.586 3.237 ( 1.219 11.890 -2.268) 12.165 3.237 ( 1.219 11.890 2.268) 12.165 3.319 ( 2.398 7.069 -6.882) 10.153 3.319 ( 2.398 7.069 6.882) 10.153 4.132 ( 8.833 4.495 -3.682) 10.573 4.132 ( 8.833 4.495 3.682) 10.573 5.174 ( 14.574 10.727 -0.936) 18.120 5.174 ( 14.574 10.727 0.936) 18.120 7.987 ( 10.434 -1.061 -2.004) 10.678 7.987 ( 10.434 -1.061 2.004) 10.678 8.680 ( 5.289 18.137 -2.265) 19.027 8.680 ( 5.289 18.137 2.265) 19.027 9.997 ( -8.662 -7.813 -13.830) 18.092 9.997 ( -8.662 -7.813 13.830) 18.092 10.390 ( -8.873 5.407 -3.581) 10.991 10.390 ( -8.873 5.407 3.581) 10.991 11.501 ( -8.106 -7.098 -8.122) 13.493 11.501 ( -8.106 -7.098 8.122) 13.493 14.601 ( 2.322 -8.466 -4.482) 9.857 14.601 ( 2.322 -8.466 4.482) 9.857 ======================= Grid point 696 (88/99) ======================= q-point: ( 0.35 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( -0.040 -1.438 -3.880) 4.138 1.738 ( -0.040 -1.438 3.880) 4.138 2.706 ( -2.018 13.672 -0.300) 13.824 2.706 ( -2.018 13.672 0.300) 13.824 3.280 ( -0.365 0.201 -4.614) 4.633 3.280 ( -0.365 0.201 4.614) 4.633 3.460 ( -2.834 17.889 -0.702) 18.126 3.460 ( -2.834 17.889 0.702) 18.126 4.289 ( 6.728 0.420 -2.175) 7.083 4.289 ( 6.728 0.420 2.175) 7.083 5.463 ( 10.290 4.729 -0.366) 11.330 5.463 ( 10.290 4.729 0.366) 11.330 8.220 ( 15.386 1.272 -3.978) 15.942 8.220 ( 15.386 1.272 3.978) 15.942 8.909 ( 2.942 11.929 -1.509) 12.379 8.909 ( 2.942 11.929 1.509) 12.379 9.801 ( -5.792 -3.937 -5.879) 9.144 9.801 ( -5.792 -3.937 5.879) 9.144 10.242 ( -15.239 6.660 -2.620) 16.836 10.242 ( -15.239 6.660 2.620) 16.836 11.355 ( -3.754 -2.606 -3.102) 5.523 11.355 ( -3.754 -2.606 3.102) 5.523 14.555 ( 2.554 -8.791 -4.661) 10.273 14.555 ( 2.554 -8.791 4.661) 10.273 ======================= Grid point 698 (89/99) ======================= q-point: ( 0.41 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 0.402 -1.330 -4.049) 4.281 1.726 ( 0.402 -1.330 4.049) 4.281 2.772 ( -5.118 12.216 -0.177) 13.246 2.772 ( -5.118 12.216 0.177) 13.246 3.269 ( -0.411 -0.345 -3.053) 3.100 3.269 ( -0.411 -0.345 3.053) 3.100 3.547 ( -7.797 17.999 -0.078) 19.616 3.547 ( -7.797 17.999 0.078) 19.616 4.369 ( 4.016 -2.830 -0.998) 5.013 4.369 ( 4.016 -2.830 0.998) 5.013 5.614 ( 4.806 -0.483 -0.019) 4.830 5.614 ( 4.806 -0.483 0.019) 4.830 8.470 ( 11.099 -1.257 -8.773) 14.203 8.470 ( 11.099 -1.257 8.773) 14.203 8.977 ( -1.772 1.408 -3.772) 4.399 8.977 ( -1.772 1.408 3.772) 4.399 9.778 ( 3.426 2.542 -0.396) 4.284 9.778 ( 3.426 2.542 0.396) 4.284 10.029 ( -18.215 11.314 -2.021) 21.538 10.029 ( -18.215 11.314 2.021) 21.538 11.304 ( -1.418 0.252 -0.161) 1.449 11.304 ( -1.418 0.252 0.161) 1.449 14.523 ( 3.496 -7.895 -4.961) 9.958 14.523 ( 3.496 -7.895 4.961) 9.958 ======================= Grid point 724 (90/99) ======================= q-point: ( 0.18 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 0.463 0.801 -12.041) 12.077 1.741 ( 0.463 0.801 12.041) 12.077 2.419 ( 8.089 14.011 -1.462) 16.245 2.419 ( 8.089 14.011 1.462) 16.245 3.060 ( 9.870 17.095 -0.132) 19.740 3.060 ( 9.870 17.095 0.132) 19.740 3.208 ( 2.395 4.149 -12.813) 13.679 3.208 ( 2.395 4.149 12.813) 13.679 3.854 ( 6.587 11.410 -3.927) 13.748 3.854 ( 6.587 11.410 3.927) 13.748 4.683 ( 12.522 21.689 -1.781) 25.107 4.683 ( 12.522 21.689 1.781) 25.107 7.879 ( -3.479 -6.026 -1.574) 7.134 7.879 ( -3.479 -6.026 1.574) 7.134 8.440 ( 10.069 17.440 -2.347) 20.274 8.440 ( 10.069 17.440 2.347) 20.274 10.229 ( -3.931 -6.809 -20.947) 22.374 10.229 ( -3.931 -6.809 20.947) 22.374 10.495 ( 0.891 1.543 -2.007) 2.684 10.495 ( 0.891 1.543 2.007) 2.684 11.827 ( -9.222 -15.973 -13.322) 22.752 11.827 ( -9.222 -15.973 13.322) 22.752 14.580 ( -2.316 -4.011 -4.511) 6.466 14.580 ( -2.316 -4.011 4.511) 6.466 ======================= Grid point 726 (91/99) ======================= q-point: ( 0.24 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( -0.165 -0.815 -7.229) 7.277 1.743 ( -0.165 -0.815 7.229) 7.277 2.676 ( 4.889 15.074 -1.068) 15.883 2.676 ( 4.889 15.074 1.068) 15.883 3.264 ( 1.272 1.586 -9.315) 9.534 3.264 ( 1.272 1.586 9.315) 9.534 3.386 ( 7.298 18.443 -1.293) 19.877 3.386 ( 7.298 18.443 1.293) 19.877 4.055 ( 6.269 6.721 -4.496) 10.231 4.055 ( 6.269 6.721 4.496) 10.231 5.065 ( 11.553 13.618 -1.311) 17.907 5.065 ( 11.553 13.618 1.311) 17.907 7.849 ( 4.170 -0.444 -0.703) 4.252 7.849 ( 4.170 -0.444 0.703) 4.252 8.751 ( 6.765 15.886 -3.274) 17.574 8.751 ( 6.765 15.886 3.274) 17.574 10.044 ( -7.119 -9.884 -16.236) 20.298 10.044 ( -7.119 -9.884 16.236) 20.298 10.553 ( -1.094 7.966 -3.829) 8.906 10.553 ( -1.094 7.966 3.829) 8.906 11.552 ( -7.596 -10.204 -11.518) 17.161 11.552 ( -7.596 -10.204 11.518) 17.161 14.497 ( -0.511 -7.518 -3.386) 8.261 14.497 ( -0.511 -7.518 3.386) 8.261 ======================= Grid point 728 (92/99) ======================= q-point: ( 0.29 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( -0.310 -1.540 -3.560) 3.891 1.725 ( -0.310 -1.540 3.560) 3.891 2.871 ( 0.362 15.195 -0.968) 15.230 2.871 ( 0.362 15.195 0.968) 15.230 3.282 ( 0.183 -0.015 -5.794) 5.797 3.282 ( 0.183 -0.015 5.794) 5.797 3.665 ( 2.572 20.287 -1.140) 20.481 3.665 ( 2.572 20.287 1.140) 20.481 4.195 ( 4.968 2.033 -3.613) 6.471 4.195 ( 4.968 2.033 3.613) 6.471 5.339 ( 9.483 5.563 -0.867) 11.028 5.339 ( 9.483 5.563 0.867) 11.028 8.005 ( 11.615 3.398 -1.116) 12.154 8.005 ( 11.615 3.398 1.116) 12.154 8.971 ( 3.161 10.513 -3.178) 11.429 8.971 ( 3.161 10.513 3.178) 11.429 9.828 ( -5.889 -9.278 -9.709) 14.664 9.828 ( -5.889 -9.278 9.709) 14.664 10.569 ( -9.456 12.190 -3.320) 15.781 10.569 ( -9.456 12.190 3.320) 15.781 11.382 ( -3.503 -4.724 -7.539) 9.562 11.382 ( -3.503 -4.724 7.539) 9.562 14.423 ( 1.625 -9.091 -2.928) 9.688 14.423 ( 1.625 -9.091 2.928) 9.688 ======================= Grid point 730 (93/99) ======================= q-point: ( 0.35 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 0.097 -1.601 -2.708) 3.147 1.707 ( 0.097 -1.601 2.708) 3.147 2.982 ( -3.718 13.241 -1.559) 13.841 2.982 ( -3.718 13.241 1.559) 13.841 3.281 ( -0.746 1.225 -2.518) 2.898 3.281 ( -0.746 1.225 2.518) 2.898 3.859 ( -4.095 21.226 -0.831) 21.634 3.859 ( -4.094 21.226 0.831) 21.634 4.267 ( 3.812 -2.252 -1.991) 4.855 4.267 ( 3.812 -2.252 1.991) 4.855 5.500 ( 7.044 -1.238 -0.474) 7.168 5.500 ( 7.044 -1.237 0.474) 7.168 8.267 ( 13.114 3.821 -1.035) 13.698 8.267 ( 13.114 3.821 1.035) 13.698 9.033 ( -3.004 1.339 -2.816) 4.330 9.033 ( -3.004 1.339 2.816) 4.330 9.706 ( 1.170 -6.348 -3.142) 7.179 9.706 ( 1.170 -6.348 3.142) 7.179 10.484 ( -15.672 16.576 -2.308) 22.928 10.484 ( -15.672 16.576 2.308) 22.928 11.327 ( -1.004 -0.140 -3.429) 3.576 11.327 ( -1.004 -0.140 3.429) 3.576 14.376 ( 3.356 -9.025 -2.831) 10.037 14.376 ( 3.356 -9.025 2.831) 10.037 ======================= Grid point 732 (94/99) ======================= q-point: ( 0.41 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 0.758 -1.313 -3.132) 3.480 1.700 ( 0.758 -1.313 3.132) 3.480 3.013 ( -6.311 10.932 -2.012) 12.782 3.013 ( -6.311 10.932 2.012) 12.782 3.281 ( -1.483 2.569 -1.173) 3.190 3.281 ( -1.483 2.569 1.173) 3.190 3.931 ( -11.347 19.654 -0.584) 22.702 3.931 ( -11.347 19.654 0.584) 22.702 4.287 ( 2.812 -4.871 -0.475) 5.645 4.287 ( 2.812 -4.871 0.475) 5.645 5.554 ( 3.212 -5.563 -0.303) 6.431 5.554 ( 3.212 -5.563 0.303) 6.431 8.429 ( 1.592 -2.758 -3.901) 5.036 8.429 ( 1.592 -2.758 3.901) 5.036 8.978 ( -0.193 0.334 -4.802) 4.818 8.978 ( -0.193 0.334 4.802) 4.818 9.701 ( 4.077 -7.062 -0.444) 8.167 9.701 ( 4.077 -7.062 0.444) 8.167 10.420 ( -13.043 22.590 -2.228) 26.180 10.420 ( -13.043 22.590 2.228) 26.180 11.321 ( -0.834 1.445 -1.955) 2.570 11.321 ( -0.834 1.445 1.955) 2.570 14.360 ( 4.787 -8.292 -2.830) 9.984 14.360 ( 4.787 -8.292 2.830) 9.984 ======================= Grid point 762 (95/99) ======================= q-point: ( 0.24 0.24 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( -0.776 -1.345 -3.508) 3.837 1.720 ( -0.776 -1.345 3.508) 3.837 2.951 ( 7.078 12.260 -1.575) 14.244 2.951 ( 7.078 12.260 1.575) 14.244 3.279 ( 0.324 0.562 -6.330) 6.363 3.279 ( 0.324 0.562 6.330) 6.363 3.741 ( 9.645 16.706 -1.454) 19.346 3.741 ( 9.645 16.706 1.454) 19.346 4.167 ( 2.787 4.827 -4.558) 7.199 4.167 ( 2.787 4.827 4.558) 7.199 5.279 ( 4.585 7.942 -1.015) 9.226 5.279 ( 4.585 7.942 1.015) 9.226 7.919 ( 4.366 7.562 -3.098) 9.265 7.919 ( 4.366 7.562 3.098) 9.265 8.997 ( 5.140 8.903 -4.134) 11.080 8.997 ( 5.140 8.903 4.134) 11.080 9.832 ( -6.407 -11.098 -11.198) 17.018 9.832 ( -6.407 -11.098 11.198) 17.018 10.723 ( 4.494 7.784 -4.095) 9.877 10.723 ( 4.494 7.784 4.095) 9.877 11.386 ( -3.518 -6.093 -10.306) 12.478 11.386 ( -3.518 -6.093 10.306) 12.478 14.358 ( -3.583 -6.206 -2.003) 7.440 14.358 ( -3.583 -6.206 2.003) 7.440 ======================= Grid point 764 (96/99) ======================= q-point: ( 0.29 0.24 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( -0.467 -1.511 -1.287) 2.039 1.694 ( -0.467 -1.511 1.287) 2.039 3.117 ( 0.299 7.092 -4.112) 8.203 3.117 ( 0.299 7.092 4.112) 8.203 3.321 ( 1.306 6.555 -1.112) 6.775 3.321 ( 1.306 6.555 1.112) 6.775 4.006 ( 4.863 9.937 -1.541) 11.170 4.006 ( 4.863 9.937 1.541) 11.170 4.264 ( 1.272 8.954 -3.587) 9.729 4.264 ( 1.272 8.954 3.587) 9.729 5.381 ( 3.967 -1.398 -0.679) 4.261 5.381 ( 3.968 -1.398 0.679) 4.261 8.130 ( 9.740 9.234 -3.743) 13.934 8.130 ( 9.740 9.234 3.743) 13.934 9.089 ( -1.089 1.771 -4.282) 4.760 9.089 ( -1.089 1.771 4.282) 4.760 9.638 ( -3.142 -9.702 -5.786) 11.725 9.638 ( -3.142 -9.702 5.786) 11.725 10.811 ( -4.997 10.453 -3.688) 12.159 10.811 ( -4.997 10.453 3.688) 12.159 11.331 ( 0.307 0.154 -6.883) 6.891 11.331 ( 0.307 0.154 6.883) 6.891 14.261 ( -0.073 -7.034 -0.819) 7.082 14.261 ( -0.073 -7.034 0.819) 7.082 ======================= Grid point 766 (97/99) ======================= q-point: ( 0.35 0.24 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 0.217 -1.273 -1.723) 2.153 1.678 ( 0.217 -1.273 1.723) 2.153 3.140 ( -1.338 2.283 -4.860) 5.533 3.140 ( -1.338 2.283 4.860) 5.533 3.408 ( -3.577 12.010 -1.363) 12.605 3.408 ( -3.577 12.010 1.363) 12.605 4.102 ( 3.847 -3.316 -2.165) 5.521 4.102 ( 3.847 -3.316 2.165) 5.521 4.370 ( -6.686 18.955 -1.298) 20.141 4.370 ( -6.686 18.955 1.298) 20.141 5.405 ( 5.207 -8.439 -0.385) 9.924 5.405 ( 5.207 -8.439 0.385) 9.924 8.373 ( 6.690 6.554 -2.430) 9.676 8.373 ( 6.690 6.554 2.430) 9.676 9.014 ( -4.668 -2.120 -3.741) 6.346 9.014 ( -4.668 -2.120 3.741) 6.346 9.553 ( 3.171 -8.563 -1.448) 9.246 9.553 ( 3.171 -8.563 1.448) 9.246 10.797 ( -8.647 12.938 -4.737) 16.267 10.797 ( -8.647 12.938 4.737) 16.267 11.358 ( -0.551 3.448 -3.557) 4.984 11.358 ( -0.551 3.448 3.557) 4.984 14.216 ( 2.717 -6.882 -0.069) 7.400 14.216 ( 2.717 -6.882 0.069) 7.400 ======================= Grid point 798 (98/99) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( -0.539 -0.933 -0.238) 1.104 1.670 ( -0.539 -0.933 0.238) 1.104 3.157 ( -0.172 -0.297 -5.074) 5.085 3.157 ( -0.172 -0.297 5.074) 5.085 3.525 ( 6.324 10.953 -0.884) 12.679 3.525 ( 6.324 10.953 0.884) 12.679 4.023 ( -2.262 -3.918 -1.349) 4.721 4.023 ( -2.262 -3.918 1.349) 4.721 4.561 ( 9.480 16.420 -0.917) 18.982 4.561 ( 9.480 16.420 0.917) 18.982 5.291 ( -4.118 -7.132 -0.400) 8.245 5.291 ( -4.118 -7.132 0.400) 8.245 8.345 ( 6.611 11.451 -5.145) 14.188 8.345 ( 6.611 11.451 5.145) 14.188 9.056 ( -2.650 -4.590 -4.058) 6.676 9.056 ( -2.650 -4.590 4.058) 6.676 9.471 ( -3.687 -6.386 -2.632) 7.829 9.471 ( -3.687 -6.386 2.632) 7.829 10.935 ( 1.520 2.633 -2.976) 4.255 10.935 ( 1.520 2.633 2.976) 4.255 11.387 ( 2.434 4.216 -3.346) 5.908 11.387 ( 2.434 4.216 3.346) 5.908 14.155 ( -2.101 -3.639 -1.368) 4.419 14.155 ( -2.101 -3.639 1.368) 4.419 ======================= Grid point 800 (99/99) ======================= q-point: ( 0.35 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 0.282 -0.488 -0.638) 0.851 1.660 ( 0.282 -0.488 0.638) 0.851 3.151 ( 0.046 -0.080 -4.748) 4.749 3.151 ( 0.046 -0.080 4.748) 4.749 3.658 ( -6.486 11.234 -1.164) 13.024 3.658 ( -6.486 11.234 1.164) 13.024 3.958 ( 4.894 -8.476 -2.254) 10.043 3.958 ( 4.894 -8.476 2.254) 10.043 4.766 ( -10.469 18.133 -0.252) 20.940 4.766 ( -10.469 18.133 0.252) 20.940 5.180 ( 7.699 -13.335 -0.164) 15.399 5.180 ( 7.699 -13.335 0.164) 15.399 8.490 ( -2.346 4.064 -5.560) 7.276 8.490 ( -2.346 4.064 5.560) 7.276 8.979 ( 0.579 -1.004 -1.987) 2.300 8.979 ( 0.579 -1.004 1.987) 2.300 9.408 ( 2.790 -4.832 -0.431) 5.596 9.408 ( 2.790 -4.832 0.431) 5.596 10.955 ( -1.999 3.462 -2.547) 4.740 10.955 ( -1.999 3.462 2.547) 4.740 11.437 ( -1.787 3.095 -0.842) 3.672 11.437 ( -1.787 3.095 0.842) 3.672 14.119 ( 1.524 -2.640 -2.357) 3.853 14.119 ( 1.524 -2.640 2.357) 3.853 =================== 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 3/27744 10.0 1898.358 1898.358 887.848 -0.000 0.000 -0.000 3/27744 20.0 303.142 303.142 217.267 -0.000 0.000 -0.000 3/27744 30.0 129.287 129.287 87.825 -0.000 0.000 -0.000 3/27744 40.0 86.266 86.266 51.484 -0.000 0.000 -0.000 3/27744 50.0 66.841 66.841 36.058 -0.000 0.000 -0.000 3/27744 60.0 54.520 54.520 27.708 -0.000 0.000 -0.000 3/27744 70.0 45.542 45.542 22.479 -0.000 0.000 -0.000 3/27744 80.0 38.692 38.692 18.892 -0.000 0.000 -0.000 3/27744 90.0 33.368 33.368 16.280 -0.000 0.000 -0.000 3/27744 100.0 29.174 29.174 14.296 -0.000 0.000 -0.000 3/27744 110.0 25.828 25.828 12.742 -0.000 0.000 -0.000 3/27744 120.0 23.121 23.121 11.493 -0.000 0.000 -0.000 3/27744 130.0 20.900 20.900 10.469 -0.000 0.000 -0.000 3/27744 140.0 19.056 19.056 9.614 -0.000 0.000 -0.000 3/27744 150.0 17.503 17.503 8.891 -0.000 0.000 -0.000 3/27744 160.0 16.182 16.182 8.271 -0.000 0.000 -0.000 3/27744 170.0 15.046 15.046 7.733 -0.000 0.000 -0.000 3/27744 180.0 14.060 14.060 7.263 -0.000 0.000 -0.000 3/27744 190.0 13.196 13.196 6.848 -0.000 0.000 -0.000 3/27744 200.0 12.434 12.434 6.478 -0.000 0.000 -0.000 3/27744 210.0 11.756 11.756 6.148 -0.000 0.000 -0.000 3/27744 220.0 11.150 11.150 5.850 -0.000 0.000 -0.000 3/27744 230.0 10.605 10.605 5.580 -0.000 0.000 -0.000 3/27744 240.0 10.111 10.111 5.335 -0.000 0.000 -0.000 3/27744 250.0 9.663 9.663 5.110 -0.000 0.000 -0.000 3/27744 260.0 9.253 9.253 4.904 -0.000 0.000 -0.000 3/27744 270.0 8.878 8.878 4.715 -0.000 0.000 -0.000 3/27744 280.0 8.532 8.532 4.539 -0.000 0.000 -0.000 3/27744 290.0 8.213 8.213 4.377 -0.000 0.000 -0.000 3/27744 300.0 7.917 7.917 4.226 -0.000 0.000 -0.000 3/27744 310.0 7.643 7.643 4.085 -0.000 0.000 -0.000 3/27744 320.0 7.387 7.387 3.953 -0.000 0.000 -0.000 3/27744 330.0 7.148 7.148 3.830 -0.000 0.000 -0.000 3/27744 340.0 6.925 6.925 3.714 -0.000 0.000 -0.000 3/27744 350.0 6.715 6.715 3.605 -0.000 0.000 -0.000 3/27744 360.0 6.518 6.518 3.503 -0.000 0.000 -0.000 3/27744 370.0 6.332 6.332 3.406 -0.000 0.000 -0.000 3/27744 380.0 6.157 6.157 3.314 -0.000 0.000 -0.000 3/27744 390.0 5.992 5.992 3.227 -0.000 0.000 -0.000 3/27744 400.0 5.835 5.835 3.145 -0.000 0.000 -0.000 3/27744 410.0 5.686 5.686 3.067 -0.000 0.000 -0.000 3/27744 420.0 5.545 5.545 2.992 -0.000 0.000 -0.000 3/27744 430.0 5.411 5.411 2.922 -0.000 0.000 -0.000 3/27744 440.0 5.283 5.283 2.854 -0.000 0.000 -0.000 3/27744 450.0 5.161 5.161 2.790 -0.000 0.000 -0.000 3/27744 460.0 5.045 5.045 2.728 -0.000 0.000 -0.000 3/27744 470.0 4.934 4.934 2.669 -0.000 0.000 -0.000 3/27744 480.0 4.828 4.828 2.613 -0.000 0.000 -0.000 3/27744 490.0 4.726 4.726 2.559 -0.000 0.000 -0.000 3/27744 500.0 4.629 4.629 2.507 -0.000 0.000 -0.000 3/27744 510.0 4.536 4.536 2.457 -0.000 0.000 -0.000 3/27744 520.0 4.446 4.446 2.410 -0.000 0.000 -0.000 3/27744 530.0 4.360 4.360 2.364 -0.000 0.000 -0.000 3/27744 540.0 4.277 4.277 2.319 -0.000 0.000 -0.000 3/27744 550.0 4.197 4.197 2.277 -0.000 0.000 -0.000 3/27744 560.0 4.120 4.120 2.236 -0.000 0.000 -0.000 3/27744 570.0 4.046 4.046 2.196 -0.000 0.000 -0.000 3/27744 580.0 3.975 3.975 2.158 -0.000 0.000 -0.000 3/27744 590.0 3.906 3.906 2.121 -0.000 0.000 -0.000 3/27744 600.0 3.840 3.840 2.085 -0.000 0.000 -0.000 3/27744 610.0 3.776 3.776 2.051 -0.000 -0.000 -0.000 3/27744 620.0 3.713 3.713 2.017 -0.000 -0.000 -0.000 3/27744 630.0 3.653 3.653 1.985 -0.000 -0.000 -0.000 3/27744 640.0 3.595 3.595 1.954 -0.000 -0.000 -0.000 3/27744 650.0 3.539 3.539 1.924 -0.000 -0.000 -0.000 3/27744 660.0 3.484 3.484 1.894 -0.000 -0.000 -0.000 3/27744 670.0 3.431 3.431 1.866 -0.000 -0.000 -0.000 3/27744 680.0 3.380 3.380 1.838 -0.000 -0.000 -0.000 3/27744 690.0 3.330 3.330 1.811 -0.000 -0.000 -0.000 3/27744 700.0 3.282 3.282 1.785 -0.000 -0.000 -0.000 3/27744 710.0 3.235 3.235 1.760 -0.000 -0.000 -0.000 3/27744 720.0 3.189 3.189 1.735 -0.000 -0.000 -0.000 3/27744 730.0 3.145 3.145 1.711 -0.000 -0.000 -0.000 3/27744 740.0 3.102 3.102 1.688 -0.000 -0.000 -0.000 3/27744 750.0 3.060 3.060 1.666 -0.000 -0.000 -0.000 3/27744 760.0 3.019 3.019 1.644 -0.000 -0.000 -0.000 3/27744 770.0 2.980 2.980 1.622 -0.000 -0.000 -0.000 3/27744 780.0 2.941 2.941 1.601 -0.000 -0.000 -0.000 3/27744 790.0 2.903 2.903 1.581 -0.000 -0.000 -0.000 3/27744 800.0 2.867 2.867 1.561 -0.000 -0.000 -0.000 3/27744 810.0 2.831 2.831 1.542 -0.000 -0.000 -0.000 3/27744 820.0 2.796 2.796 1.523 -0.000 -0.000 -0.000 3/27744 830.0 2.762 2.762 1.504 -0.000 -0.000 -0.000 3/27744 840.0 2.729 2.729 1.486 -0.000 -0.000 -0.000 3/27744 850.0 2.696 2.696 1.469 -0.000 -0.000 -0.000 3/27744 860.0 2.664 2.664 1.452 -0.000 -0.000 -0.000 3/27744 870.0 2.633 2.633 1.435 -0.000 -0.000 -0.000 3/27744 880.0 2.603 2.603 1.418 -0.000 -0.000 -0.000 3/27744 890.0 2.574 2.574 1.402 -0.000 -0.000 -0.000 3/27744 900.0 2.545 2.545 1.387 -0.000 -0.000 -0.000 3/27744 910.0 2.517 2.517 1.372 -0.000 -0.000 -0.000 3/27744 920.0 2.489 2.489 1.357 -0.000 -0.000 -0.000 3/27744 930.0 2.462 2.462 1.342 -0.000 -0.000 -0.000 3/27744 940.0 2.436 2.436 1.328 -0.000 -0.000 -0.000 3/27744 950.0 2.410 2.410 1.314 -0.000 -0.000 -0.000 3/27744 960.0 2.384 2.384 1.300 -0.000 -0.000 -0.000 3/27744 970.0 2.360 2.360 1.286 -0.000 -0.000 -0.000 3/27744 980.0 2.335 2.335 1.273 -0.000 -0.000 -0.000 3/27744 990.0 2.312 2.312 1.260 -0.000 -0.000 -0.000 3/27744 1000.0 2.288 2.288 1.248 -0.000 -0.000 -0.000 3/27744 Thermal conductivity related properties were written into "kappa-m17174.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:14:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|