----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:37:33]------------------------- 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 3.434918606068814 0.000000000000000 0.000000000000000 b -1.717459303034407 2.974726772787426 0.000000000000000 c 0.000000000000000 0.000000000000000 15.528957760000001 Atomic positions (fractional): *1 S 0.33333333333333 0.66666666666667 0.65148115098383 32.065 2 S 0.66666666666667 0.33333333333333 0.15148115098383 32.065 3 S 0.33333333333333 0.66666666666667 0.84851884901617 32.065 4 S 0.66666666666667 0.33333333333333 0.34851884901617 32.065 *5 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 6 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 *7 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 8 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.434918606068814 0.000000000000000 0.000000000000000 b -1.717459303034407 2.974726772787426 0.000000000000000 c 0.000000000000000 0.000000000000000 15.528957760000001 Atomic positions (fractional): *1 S 0.33333333333333 0.66666666666667 0.65148115098383 32.065 > 1 2 S 0.66666666666667 0.33333333333333 0.15148115098383 32.065 > 2 3 S 0.33333333333333 0.66666666666667 0.84851884901617 32.065 > 3 4 S 0.66666666666667 0.33333333333333 0.34851884901617 32.065 > 4 *5 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 5 6 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 6 *7 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 > 7 8 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.739674424275256 0.000000000000000 0.000000000000000 b -6.869837212137628 11.898907091149704 0.000000000000000 c 0.000000000000000 0.000000000000000 15.528957760000001 Atomic positions (fractional): *1 S 0.08333333333333 0.16666666666667 0.65148115098383 32.065 > 1 2 S 0.33333333333333 0.16666666666667 0.65148115098383 32.065 > 1 3 S 0.58333333333333 0.16666666666667 0.65148115098383 32.065 > 1 4 S 0.83333333333333 0.16666666666667 0.65148115098383 32.065 > 1 5 S 0.08333333333333 0.41666666666667 0.65148115098383 32.065 > 1 6 S 0.33333333333333 0.41666666666667 0.65148115098383 32.065 > 1 7 S 0.58333333333333 0.41666666666667 0.65148115098383 32.065 > 1 8 S 0.83333333333333 0.41666666666667 0.65148115098383 32.065 > 1 9 S 0.08333333333333 0.66666666666667 0.65148115098383 32.065 > 1 10 S 0.33333333333333 0.66666666666667 0.65148115098383 32.065 > 1 11 S 0.58333333333333 0.66666666666667 0.65148115098383 32.065 > 1 12 S 0.83333333333333 0.66666666666667 0.65148115098383 32.065 > 1 13 S 0.08333333333333 0.91666666666667 0.65148115098383 32.065 > 1 14 S 0.33333333333333 0.91666666666667 0.65148115098383 32.065 > 1 15 S 0.58333333333333 0.91666666666667 0.65148115098383 32.065 > 1 16 S 0.83333333333333 0.91666666666667 0.65148115098383 32.065 > 1 17 S 0.16666666666667 0.08333333333333 0.15148115098383 32.065 > 2 18 S 0.41666666666667 0.08333333333333 0.15148115098383 32.065 > 2 19 S 0.66666666666667 0.08333333333333 0.15148115098383 32.065 > 2 20 S 0.91666666666667 0.08333333333333 0.15148115098383 32.065 > 2 21 S 0.16666666666667 0.33333333333333 0.15148115098383 32.065 > 2 22 S 0.41666666666667 0.33333333333333 0.15148115098383 32.065 > 2 23 S 0.66666666666667 0.33333333333333 0.15148115098383 32.065 > 2 24 S 0.91666666666667 0.33333333333333 0.15148115098383 32.065 > 2 25 S 0.16666666666667 0.58333333333333 0.15148115098383 32.065 > 2 26 S 0.41666666666667 0.58333333333333 0.15148115098383 32.065 > 2 27 S 0.66666666666667 0.58333333333333 0.15148115098383 32.065 > 2 28 S 0.91666666666667 0.58333333333333 0.15148115098383 32.065 > 2 29 S 0.16666666666667 0.83333333333333 0.15148115098383 32.065 > 2 30 S 0.41666666666667 0.83333333333333 0.15148115098383 32.065 > 2 31 S 0.66666666666667 0.83333333333333 0.15148115098383 32.065 > 2 32 S 0.91666666666667 0.83333333333333 0.15148115098383 32.065 > 2 33 S 0.08333333333333 0.16666666666667 0.84851884901617 32.065 > 3 34 S 0.33333333333333 0.16666666666667 0.84851884901617 32.065 > 3 35 S 0.58333333333333 0.16666666666667 0.84851884901617 32.065 > 3 36 S 0.83333333333333 0.16666666666667 0.84851884901617 32.065 > 3 37 S 0.08333333333333 0.41666666666667 0.84851884901617 32.065 > 3 38 S 0.33333333333333 0.41666666666667 0.84851884901617 32.065 > 3 39 S 0.58333333333333 0.41666666666667 0.84851884901617 32.065 > 3 40 S 0.83333333333333 0.41666666666667 0.84851884901617 32.065 > 3 41 S 0.08333333333333 0.66666666666667 0.84851884901617 32.065 > 3 42 S 0.33333333333333 0.66666666666667 0.84851884901617 32.065 > 3 43 S 0.58333333333333 0.66666666666667 0.84851884901617 32.065 > 3 44 S 0.83333333333333 0.66666666666667 0.84851884901617 32.065 > 3 45 S 0.08333333333333 0.91666666666667 0.84851884901617 32.065 > 3 46 S 0.33333333333333 0.91666666666667 0.84851884901617 32.065 > 3 47 S 0.58333333333333 0.91666666666667 0.84851884901617 32.065 > 3 48 S 0.83333333333333 0.91666666666667 0.84851884901617 32.065 > 3 49 S 0.16666666666667 0.08333333333333 0.34851884901617 32.065 > 4 50 S 0.41666666666667 0.08333333333333 0.34851884901617 32.065 > 4 51 S 0.66666666666667 0.08333333333333 0.34851884901617 32.065 > 4 52 S 0.91666666666667 0.08333333333333 0.34851884901617 32.065 > 4 53 S 0.16666666666667 0.33333333333333 0.34851884901617 32.065 > 4 54 S 0.41666666666667 0.33333333333333 0.34851884901617 32.065 > 4 55 S 0.66666666666667 0.33333333333333 0.34851884901617 32.065 > 4 56 S 0.91666666666667 0.33333333333333 0.34851884901617 32.065 > 4 57 S 0.16666666666667 0.58333333333333 0.34851884901617 32.065 > 4 58 S 0.41666666666667 0.58333333333333 0.34851884901617 32.065 > 4 59 S 0.66666666666667 0.58333333333333 0.34851884901617 32.065 > 4 60 S 0.91666666666667 0.58333333333333 0.34851884901617 32.065 > 4 61 S 0.16666666666667 0.83333333333333 0.34851884901617 32.065 > 4 62 S 0.41666666666667 0.83333333333333 0.34851884901617 32.065 > 4 63 S 0.66666666666667 0.83333333333333 0.34851884901617 32.065 > 4 64 S 0.91666666666667 0.83333333333333 0.34851884901617 32.065 > 4 *65 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 5 66 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 5 67 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 5 68 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 5 69 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 5 70 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 5 71 K 0.50000000000000 0.25000000000000 0.50000000000000 39.098 > 5 72 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 5 73 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 5 74 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 5 75 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 5 76 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 5 77 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 5 78 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 5 79 K 0.50000000000000 0.75000000000000 0.50000000000000 39.098 > 5 80 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 5 81 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 6 82 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 6 83 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 6 84 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 6 85 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 6 86 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 6 87 K 0.50000000000000 0.25000000000000 0.00000000000000 39.098 > 6 88 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 6 89 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 6 90 K 0.25000000000000 0.50000000000000 0.00000000000000 39.098 > 6 91 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 6 92 K 0.75000000000000 0.50000000000000 0.00000000000000 39.098 > 6 93 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 6 94 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 6 95 K 0.50000000000000 0.75000000000000 0.00000000000000 39.098 > 6 96 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 6 *97 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 > 7 98 Nb 0.25000000000000 0.00000000000000 0.75000000000000 92.906 > 7 99 Nb 0.50000000000000 0.00000000000000 0.75000000000000 92.906 > 7 100 Nb 0.75000000000000 0.00000000000000 0.75000000000000 92.906 > 7 101 Nb 0.00000000000000 0.25000000000000 0.75000000000000 92.906 > 7 102 Nb 0.25000000000000 0.25000000000000 0.75000000000000 92.906 > 7 103 Nb 0.50000000000000 0.25000000000000 0.75000000000000 92.906 > 7 104 Nb 0.75000000000000 0.25000000000000 0.75000000000000 92.906 > 7 105 Nb 0.00000000000000 0.50000000000000 0.75000000000000 92.906 > 7 106 Nb 0.25000000000000 0.50000000000000 0.75000000000000 92.906 > 7 107 Nb 0.50000000000000 0.50000000000000 0.75000000000000 92.906 > 7 108 Nb 0.75000000000000 0.50000000000000 0.75000000000000 92.906 > 7 109 Nb 0.00000000000000 0.75000000000000 0.75000000000000 92.906 > 7 110 Nb 0.25000000000000 0.75000000000000 0.75000000000000 92.906 > 7 111 Nb 0.50000000000000 0.75000000000000 0.75000000000000 92.906 > 7 112 Nb 0.75000000000000 0.75000000000000 0.75000000000000 92.906 > 7 113 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 > 8 114 Nb 0.25000000000000 0.00000000000000 0.25000000000000 92.906 > 8 115 Nb 0.50000000000000 0.00000000000000 0.25000000000000 92.906 > 8 116 Nb 0.75000000000000 0.00000000000000 0.25000000000000 92.906 > 8 117 Nb 0.00000000000000 0.25000000000000 0.25000000000000 92.906 > 8 118 Nb 0.25000000000000 0.25000000000000 0.25000000000000 92.906 > 8 119 Nb 0.50000000000000 0.25000000000000 0.25000000000000 92.906 > 8 120 Nb 0.75000000000000 0.25000000000000 0.25000000000000 92.906 > 8 121 Nb 0.00000000000000 0.50000000000000 0.25000000000000 92.906 > 8 122 Nb 0.25000000000000 0.50000000000000 0.25000000000000 92.906 > 8 123 Nb 0.50000000000000 0.50000000000000 0.25000000000000 92.906 > 8 124 Nb 0.75000000000000 0.50000000000000 0.25000000000000 92.906 > 8 125 Nb 0.00000000000000 0.75000000000000 0.25000000000000 92.906 > 8 126 Nb 0.25000000000000 0.75000000000000 0.25000000000000 92.906 > 8 127 Nb 0.50000000000000 0.75000000000000 0.25000000000000 92.906 > 8 128 Nb 0.75000000000000 0.75000000000000 0.25000000000000 92.906 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.5316029 0.0000000 0.0000000 0.0000000 12.5316029 0.0000000 0.0000000 0.0000000 5.9462287 -------------------------- Born effective charges -------------------------- 1 S -0.1892855 -0.0000000 0.0000000 -0.0000000 -0.1892855 0.0000000 0.0000000 0.0000000 -0.8232726 2 S -0.1892855 -0.0000000 0.0000000 -0.0000000 -0.1892855 0.0000000 0.0000000 0.0000000 -0.8232726 3 S -0.1892855 -0.0000000 0.0000000 -0.0000000 -0.1892855 0.0000000 0.0000000 0.0000000 -0.8232726 4 S -0.1892855 -0.0000000 0.0000000 -0.0000000 -0.1892855 0.0000000 0.0000000 0.0000000 -0.8232726 5 K 0.8487209 0.0000000 0.0000000 0.0000000 0.8487209 0.0000000 0.0000000 0.0000000 2.1565455 6 K 0.8487209 0.0000000 0.0000000 0.0000000 0.8487209 0.0000000 0.0000000 0.0000000 2.1565455 7 Nb -0.4701499 -0.0000000 0.0000000 0.0000000 -0.4701499 0.0000000 0.0000000 0.0000000 -0.5100003 8 Nb -0.4701499 -0.0000000 0.0000000 0.0000000 -0.4701499 0.0000000 0.0000000 0.0000000 -0.5100003 ---------------------------------------------------------------------------- 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: 190 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): 0.016 Solver_block: 80 / 80 - Time: 0.176 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.194 --------------------------------- 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: 190 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 2026-01-07 22:37:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:37:38]------------------------- 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 3.434918606068814 0.000000000000000 0.000000000000000 b -1.717459303034407 2.974726772787426 0.000000000000000 c 0.000000000000000 0.000000000000000 15.528957760000001 Atomic positions (fractional): 1 S 0.33333333333333 0.66666666666667 0.65148115098383 32.065 2 S 0.66666666666667 0.33333333333333 0.15148115098383 32.065 3 S 0.33333333333333 0.66666666666667 0.84851884901617 32.065 4 S 0.66666666666667 0.33333333333333 0.34851884901617 32.065 5 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 6 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 7 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 8 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.739674424275256 0.000000000000000 0.000000000000000 b -6.869837212137628 11.898907091149704 0.000000000000000 c 0.000000000000000 0.000000000000000 15.528957760000001 Atomic positions (fractional): 1 S 0.08333333333333 0.16666666666667 0.65148115098383 32.065 > 1 2 S 0.33333333333333 0.16666666666667 0.65148115098383 32.065 > 1 3 S 0.58333333333333 0.16666666666667 0.65148115098383 32.065 > 1 4 S 0.83333333333333 0.16666666666667 0.65148115098383 32.065 > 1 5 S 0.08333333333333 0.41666666666667 0.65148115098383 32.065 > 1 6 S 0.33333333333333 0.41666666666667 0.65148115098383 32.065 > 1 7 S 0.58333333333333 0.41666666666667 0.65148115098383 32.065 > 1 8 S 0.83333333333333 0.41666666666667 0.65148115098383 32.065 > 1 9 S 0.08333333333333 0.66666666666667 0.65148115098383 32.065 > 1 10 S 0.33333333333333 0.66666666666667 0.65148115098383 32.065 > 1 11 S 0.58333333333333 0.66666666666667 0.65148115098383 32.065 > 1 12 S 0.83333333333333 0.66666666666667 0.65148115098383 32.065 > 1 13 S 0.08333333333333 0.91666666666667 0.65148115098383 32.065 > 1 14 S 0.33333333333333 0.91666666666667 0.65148115098383 32.065 > 1 15 S 0.58333333333333 0.91666666666667 0.65148115098383 32.065 > 1 16 S 0.83333333333333 0.91666666666667 0.65148115098383 32.065 > 1 17 S 0.16666666666667 0.08333333333333 0.15148115098383 32.065 > 17 18 S 0.41666666666667 0.08333333333333 0.15148115098383 32.065 > 17 19 S 0.66666666666667 0.08333333333333 0.15148115098383 32.065 > 17 20 S 0.91666666666667 0.08333333333333 0.15148115098383 32.065 > 17 21 S 0.16666666666667 0.33333333333333 0.15148115098383 32.065 > 17 22 S 0.41666666666667 0.33333333333333 0.15148115098383 32.065 > 17 23 S 0.66666666666667 0.33333333333333 0.15148115098383 32.065 > 17 24 S 0.91666666666667 0.33333333333333 0.15148115098383 32.065 > 17 25 S 0.16666666666667 0.58333333333333 0.15148115098383 32.065 > 17 26 S 0.41666666666667 0.58333333333333 0.15148115098383 32.065 > 17 27 S 0.66666666666667 0.58333333333333 0.15148115098383 32.065 > 17 28 S 0.91666666666667 0.58333333333333 0.15148115098383 32.065 > 17 29 S 0.16666666666667 0.83333333333333 0.15148115098383 32.065 > 17 30 S 0.41666666666667 0.83333333333333 0.15148115098383 32.065 > 17 31 S 0.66666666666667 0.83333333333333 0.15148115098383 32.065 > 17 32 S 0.91666666666667 0.83333333333333 0.15148115098383 32.065 > 17 33 S 0.08333333333333 0.16666666666667 0.84851884901617 32.065 > 33 34 S 0.33333333333333 0.16666666666667 0.84851884901617 32.065 > 33 35 S 0.58333333333333 0.16666666666667 0.84851884901617 32.065 > 33 36 S 0.83333333333333 0.16666666666667 0.84851884901617 32.065 > 33 37 S 0.08333333333333 0.41666666666667 0.84851884901617 32.065 > 33 38 S 0.33333333333333 0.41666666666667 0.84851884901617 32.065 > 33 39 S 0.58333333333333 0.41666666666667 0.84851884901617 32.065 > 33 40 S 0.83333333333333 0.41666666666667 0.84851884901617 32.065 > 33 41 S 0.08333333333333 0.66666666666667 0.84851884901617 32.065 > 33 42 S 0.33333333333333 0.66666666666667 0.84851884901617 32.065 > 33 43 S 0.58333333333333 0.66666666666667 0.84851884901617 32.065 > 33 44 S 0.83333333333333 0.66666666666667 0.84851884901617 32.065 > 33 45 S 0.08333333333333 0.91666666666667 0.84851884901617 32.065 > 33 46 S 0.33333333333333 0.91666666666667 0.84851884901617 32.065 > 33 47 S 0.58333333333333 0.91666666666667 0.84851884901617 32.065 > 33 48 S 0.83333333333333 0.91666666666667 0.84851884901617 32.065 > 33 49 S 0.16666666666667 0.08333333333333 0.34851884901617 32.065 > 49 50 S 0.41666666666667 0.08333333333333 0.34851884901617 32.065 > 49 51 S 0.66666666666667 0.08333333333333 0.34851884901617 32.065 > 49 52 S 0.91666666666667 0.08333333333333 0.34851884901617 32.065 > 49 53 S 0.16666666666667 0.33333333333333 0.34851884901617 32.065 > 49 54 S 0.41666666666667 0.33333333333333 0.34851884901617 32.065 > 49 55 S 0.66666666666667 0.33333333333333 0.34851884901617 32.065 > 49 56 S 0.91666666666667 0.33333333333333 0.34851884901617 32.065 > 49 57 S 0.16666666666667 0.58333333333333 0.34851884901617 32.065 > 49 58 S 0.41666666666667 0.58333333333333 0.34851884901617 32.065 > 49 59 S 0.66666666666667 0.58333333333333 0.34851884901617 32.065 > 49 60 S 0.91666666666667 0.58333333333333 0.34851884901617 32.065 > 49 61 S 0.16666666666667 0.83333333333333 0.34851884901617 32.065 > 49 62 S 0.41666666666667 0.83333333333333 0.34851884901617 32.065 > 49 63 S 0.66666666666667 0.83333333333333 0.34851884901617 32.065 > 49 64 S 0.91666666666667 0.83333333333333 0.34851884901617 32.065 > 49 65 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 65 66 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 65 67 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 65 68 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 65 69 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 65 70 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 65 71 K 0.50000000000000 0.25000000000000 0.50000000000000 39.098 > 65 72 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 65 73 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 65 74 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 65 75 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 65 76 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 65 77 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 65 78 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 65 79 K 0.50000000000000 0.75000000000000 0.50000000000000 39.098 > 65 80 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 65 81 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 81 82 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 81 83 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 81 84 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 81 85 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 81 86 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 81 87 K 0.50000000000000 0.25000000000000 0.00000000000000 39.098 > 81 88 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 81 89 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 81 90 K 0.25000000000000 0.50000000000000 0.00000000000000 39.098 > 81 91 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 81 92 K 0.75000000000000 0.50000000000000 0.00000000000000 39.098 > 81 93 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 81 94 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 81 95 K 0.50000000000000 0.75000000000000 0.00000000000000 39.098 > 81 96 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 81 97 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 > 97 98 Nb 0.25000000000000 0.00000000000000 0.75000000000000 92.906 > 97 99 Nb 0.50000000000000 0.00000000000000 0.75000000000000 92.906 > 97 100 Nb 0.75000000000000 0.00000000000000 0.75000000000000 92.906 > 97 101 Nb 0.00000000000000 0.25000000000000 0.75000000000000 92.906 > 97 102 Nb 0.25000000000000 0.25000000000000 0.75000000000000 92.906 > 97 103 Nb 0.50000000000000 0.25000000000000 0.75000000000000 92.906 > 97 104 Nb 0.75000000000000 0.25000000000000 0.75000000000000 92.906 > 97 105 Nb 0.00000000000000 0.50000000000000 0.75000000000000 92.906 > 97 106 Nb 0.25000000000000 0.50000000000000 0.75000000000000 92.906 > 97 107 Nb 0.50000000000000 0.50000000000000 0.75000000000000 92.906 > 97 108 Nb 0.75000000000000 0.50000000000000 0.75000000000000 92.906 > 97 109 Nb 0.00000000000000 0.75000000000000 0.75000000000000 92.906 > 97 110 Nb 0.25000000000000 0.75000000000000 0.75000000000000 92.906 > 97 111 Nb 0.50000000000000 0.75000000000000 0.75000000000000 92.906 > 97 112 Nb 0.75000000000000 0.75000000000000 0.75000000000000 92.906 > 97 113 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 > 113 114 Nb 0.25000000000000 0.00000000000000 0.25000000000000 92.906 > 113 115 Nb 0.50000000000000 0.00000000000000 0.25000000000000 92.906 > 113 116 Nb 0.75000000000000 0.00000000000000 0.25000000000000 92.906 > 113 117 Nb 0.00000000000000 0.25000000000000 0.25000000000000 92.906 > 113 118 Nb 0.25000000000000 0.25000000000000 0.25000000000000 92.906 > 113 119 Nb 0.50000000000000 0.25000000000000 0.25000000000000 92.906 > 113 120 Nb 0.75000000000000 0.25000000000000 0.25000000000000 92.906 > 113 121 Nb 0.00000000000000 0.50000000000000 0.25000000000000 92.906 > 113 122 Nb 0.25000000000000 0.50000000000000 0.25000000000000 92.906 > 113 123 Nb 0.50000000000000 0.50000000000000 0.25000000000000 92.906 > 113 124 Nb 0.75000000000000 0.50000000000000 0.25000000000000 92.906 > 113 125 Nb 0.00000000000000 0.75000000000000 0.25000000000000 92.906 > 113 126 Nb 0.25000000000000 0.75000000000000 0.25000000000000 92.906 > 113 127 Nb 0.50000000000000 0.75000000000000 0.25000000000000 92.906 > 113 128 Nb 0.75000000000000 0.75000000000000 0.25000000000000 92.906 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.5316029 0.0000000 0.0000000 0.0000000 12.5316029 0.0000000 0.0000000 0.0000000 5.9462287 -------------------------- Born effective charges -------------------------- 1 S -0.1892855 -0.0000000 0.0000000 -0.0000000 -0.1892855 0.0000000 0.0000000 0.0000000 -0.8232726 2 S -0.1892855 -0.0000000 0.0000000 -0.0000000 -0.1892855 0.0000000 0.0000000 0.0000000 -0.8232726 3 S -0.1892855 -0.0000000 0.0000000 -0.0000000 -0.1892855 0.0000000 0.0000000 0.0000000 -0.8232726 4 S -0.1892855 -0.0000000 0.0000000 -0.0000000 -0.1892855 0.0000000 0.0000000 0.0000000 -0.8232726 5 K 0.8487209 0.0000000 0.0000000 0.0000000 0.8487209 0.0000000 0.0000000 0.0000000 2.1565455 6 K 0.8487209 0.0000000 0.0000000 0.0000000 0.8487209 0.0000000 0.0000000 0.0000000 2.1565455 7 Nb -0.4701499 -0.0000000 0.0000000 0.0000000 -0.4701499 0.0000000 0.0000000 0.0000000 -0.5100003 8 Nb -0.4701499 -0.0000000 0.0000000 0.0000000 -0.4701499 0.0000000 0.0000000 0.0000000 -0.5100003 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxy) -0.00000001 (xxy) -0.00000001 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:37:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:37:45]------------------------- 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 3.434918606068814 0.000000000000000 0.000000000000000 b -1.717459303034407 2.974726772787426 0.000000000000000 c 0.000000000000000 0.000000000000000 15.528957760000001 Atomic positions (fractional): 1 S 0.33333333333333 0.66666666666667 0.65148115098383 32.065 2 S 0.66666666666667 0.33333333333333 0.15148115098383 32.065 3 S 0.33333333333333 0.66666666666667 0.84851884901617 32.065 4 S 0.66666666666667 0.33333333333333 0.34851884901617 32.065 5 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 6 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 7 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 8 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.739674424275256 0.000000000000000 0.000000000000000 b -6.869837212137628 11.898907091149704 0.000000000000000 c 0.000000000000000 0.000000000000000 15.528957760000001 Atomic positions (fractional): 1 S 0.08333333333333 0.16666666666667 0.65148115098383 32.065 > 1 2 S 0.33333333333333 0.16666666666667 0.65148115098383 32.065 > 1 3 S 0.58333333333333 0.16666666666667 0.65148115098383 32.065 > 1 4 S 0.83333333333333 0.16666666666667 0.65148115098383 32.065 > 1 5 S 0.08333333333333 0.41666666666667 0.65148115098383 32.065 > 1 6 S 0.33333333333333 0.41666666666667 0.65148115098383 32.065 > 1 7 S 0.58333333333333 0.41666666666667 0.65148115098383 32.065 > 1 8 S 0.83333333333333 0.41666666666667 0.65148115098383 32.065 > 1 9 S 0.08333333333333 0.66666666666667 0.65148115098383 32.065 > 1 10 S 0.33333333333333 0.66666666666667 0.65148115098383 32.065 > 1 11 S 0.58333333333333 0.66666666666667 0.65148115098383 32.065 > 1 12 S 0.83333333333333 0.66666666666667 0.65148115098383 32.065 > 1 13 S 0.08333333333333 0.91666666666667 0.65148115098383 32.065 > 1 14 S 0.33333333333333 0.91666666666667 0.65148115098383 32.065 > 1 15 S 0.58333333333333 0.91666666666667 0.65148115098383 32.065 > 1 16 S 0.83333333333333 0.91666666666667 0.65148115098383 32.065 > 1 17 S 0.16666666666667 0.08333333333333 0.15148115098383 32.065 > 17 18 S 0.41666666666667 0.08333333333333 0.15148115098383 32.065 > 17 19 S 0.66666666666667 0.08333333333333 0.15148115098383 32.065 > 17 20 S 0.91666666666667 0.08333333333333 0.15148115098383 32.065 > 17 21 S 0.16666666666667 0.33333333333333 0.15148115098383 32.065 > 17 22 S 0.41666666666667 0.33333333333333 0.15148115098383 32.065 > 17 23 S 0.66666666666667 0.33333333333333 0.15148115098383 32.065 > 17 24 S 0.91666666666667 0.33333333333333 0.15148115098383 32.065 > 17 25 S 0.16666666666667 0.58333333333333 0.15148115098383 32.065 > 17 26 S 0.41666666666667 0.58333333333333 0.15148115098383 32.065 > 17 27 S 0.66666666666667 0.58333333333333 0.15148115098383 32.065 > 17 28 S 0.91666666666667 0.58333333333333 0.15148115098383 32.065 > 17 29 S 0.16666666666667 0.83333333333333 0.15148115098383 32.065 > 17 30 S 0.41666666666667 0.83333333333333 0.15148115098383 32.065 > 17 31 S 0.66666666666667 0.83333333333333 0.15148115098383 32.065 > 17 32 S 0.91666666666667 0.83333333333333 0.15148115098383 32.065 > 17 33 S 0.08333333333333 0.16666666666667 0.84851884901617 32.065 > 33 34 S 0.33333333333333 0.16666666666667 0.84851884901617 32.065 > 33 35 S 0.58333333333333 0.16666666666667 0.84851884901617 32.065 > 33 36 S 0.83333333333333 0.16666666666667 0.84851884901617 32.065 > 33 37 S 0.08333333333333 0.41666666666667 0.84851884901617 32.065 > 33 38 S 0.33333333333333 0.41666666666667 0.84851884901617 32.065 > 33 39 S 0.58333333333333 0.41666666666667 0.84851884901617 32.065 > 33 40 S 0.83333333333333 0.41666666666667 0.84851884901617 32.065 > 33 41 S 0.08333333333333 0.66666666666667 0.84851884901617 32.065 > 33 42 S 0.33333333333333 0.66666666666667 0.84851884901617 32.065 > 33 43 S 0.58333333333333 0.66666666666667 0.84851884901617 32.065 > 33 44 S 0.83333333333333 0.66666666666667 0.84851884901617 32.065 > 33 45 S 0.08333333333333 0.91666666666667 0.84851884901617 32.065 > 33 46 S 0.33333333333333 0.91666666666667 0.84851884901617 32.065 > 33 47 S 0.58333333333333 0.91666666666667 0.84851884901617 32.065 > 33 48 S 0.83333333333333 0.91666666666667 0.84851884901617 32.065 > 33 49 S 0.16666666666667 0.08333333333333 0.34851884901617 32.065 > 49 50 S 0.41666666666667 0.08333333333333 0.34851884901617 32.065 > 49 51 S 0.66666666666667 0.08333333333333 0.34851884901617 32.065 > 49 52 S 0.91666666666667 0.08333333333333 0.34851884901617 32.065 > 49 53 S 0.16666666666667 0.33333333333333 0.34851884901617 32.065 > 49 54 S 0.41666666666667 0.33333333333333 0.34851884901617 32.065 > 49 55 S 0.66666666666667 0.33333333333333 0.34851884901617 32.065 > 49 56 S 0.91666666666667 0.33333333333333 0.34851884901617 32.065 > 49 57 S 0.16666666666667 0.58333333333333 0.34851884901617 32.065 > 49 58 S 0.41666666666667 0.58333333333333 0.34851884901617 32.065 > 49 59 S 0.66666666666667 0.58333333333333 0.34851884901617 32.065 > 49 60 S 0.91666666666667 0.58333333333333 0.34851884901617 32.065 > 49 61 S 0.16666666666667 0.83333333333333 0.34851884901617 32.065 > 49 62 S 0.41666666666667 0.83333333333333 0.34851884901617 32.065 > 49 63 S 0.66666666666667 0.83333333333333 0.34851884901617 32.065 > 49 64 S 0.91666666666667 0.83333333333333 0.34851884901617 32.065 > 49 65 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 65 66 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 65 67 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 65 68 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 65 69 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 65 70 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 65 71 K 0.50000000000000 0.25000000000000 0.50000000000000 39.098 > 65 72 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 65 73 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 65 74 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 65 75 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 65 76 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 65 77 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 65 78 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 65 79 K 0.50000000000000 0.75000000000000 0.50000000000000 39.098 > 65 80 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 65 81 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 81 82 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 81 83 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 81 84 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 81 85 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 81 86 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 81 87 K 0.50000000000000 0.25000000000000 0.00000000000000 39.098 > 81 88 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 81 89 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 81 90 K 0.25000000000000 0.50000000000000 0.00000000000000 39.098 > 81 91 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 81 92 K 0.75000000000000 0.50000000000000 0.00000000000000 39.098 > 81 93 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 81 94 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 81 95 K 0.50000000000000 0.75000000000000 0.00000000000000 39.098 > 81 96 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 81 97 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 > 97 98 Nb 0.25000000000000 0.00000000000000 0.75000000000000 92.906 > 97 99 Nb 0.50000000000000 0.00000000000000 0.75000000000000 92.906 > 97 100 Nb 0.75000000000000 0.00000000000000 0.75000000000000 92.906 > 97 101 Nb 0.00000000000000 0.25000000000000 0.75000000000000 92.906 > 97 102 Nb 0.25000000000000 0.25000000000000 0.75000000000000 92.906 > 97 103 Nb 0.50000000000000 0.25000000000000 0.75000000000000 92.906 > 97 104 Nb 0.75000000000000 0.25000000000000 0.75000000000000 92.906 > 97 105 Nb 0.00000000000000 0.50000000000000 0.75000000000000 92.906 > 97 106 Nb 0.25000000000000 0.50000000000000 0.75000000000000 92.906 > 97 107 Nb 0.50000000000000 0.50000000000000 0.75000000000000 92.906 > 97 108 Nb 0.75000000000000 0.50000000000000 0.75000000000000 92.906 > 97 109 Nb 0.00000000000000 0.75000000000000 0.75000000000000 92.906 > 97 110 Nb 0.25000000000000 0.75000000000000 0.75000000000000 92.906 > 97 111 Nb 0.50000000000000 0.75000000000000 0.75000000000000 92.906 > 97 112 Nb 0.75000000000000 0.75000000000000 0.75000000000000 92.906 > 97 113 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 > 113 114 Nb 0.25000000000000 0.00000000000000 0.25000000000000 92.906 > 113 115 Nb 0.50000000000000 0.00000000000000 0.25000000000000 92.906 > 113 116 Nb 0.75000000000000 0.00000000000000 0.25000000000000 92.906 > 113 117 Nb 0.00000000000000 0.25000000000000 0.25000000000000 92.906 > 113 118 Nb 0.25000000000000 0.25000000000000 0.25000000000000 92.906 > 113 119 Nb 0.50000000000000 0.25000000000000 0.25000000000000 92.906 > 113 120 Nb 0.75000000000000 0.25000000000000 0.25000000000000 92.906 > 113 121 Nb 0.00000000000000 0.50000000000000 0.25000000000000 92.906 > 113 122 Nb 0.25000000000000 0.50000000000000 0.25000000000000 92.906 > 113 123 Nb 0.50000000000000 0.50000000000000 0.25000000000000 92.906 > 113 124 Nb 0.75000000000000 0.50000000000000 0.25000000000000 92.906 > 113 125 Nb 0.00000000000000 0.75000000000000 0.25000000000000 92.906 > 113 126 Nb 0.25000000000000 0.75000000000000 0.25000000000000 92.906 > 113 127 Nb 0.50000000000000 0.75000000000000 0.25000000000000 92.906 > 113 128 Nb 0.75000000000000 0.75000000000000 0.25000000000000 92.906 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.5316029 0.0000000 0.0000000 0.0000000 12.5316029 0.0000000 0.0000000 0.0000000 5.9462287 -------------------------- Born effective charges -------------------------- 1 S -0.1892855 -0.0000000 0.0000000 -0.0000000 -0.1892855 0.0000000 0.0000000 0.0000000 -0.8232726 2 S -0.1892855 -0.0000000 0.0000000 -0.0000000 -0.1892855 0.0000000 0.0000000 0.0000000 -0.8232726 3 S -0.1892855 -0.0000000 0.0000000 -0.0000000 -0.1892855 0.0000000 0.0000000 0.0000000 -0.8232726 4 S -0.1892855 -0.0000000 0.0000000 -0.0000000 -0.1892855 0.0000000 0.0000000 0.0000000 -0.8232726 5 K 0.8487209 0.0000000 0.0000000 0.0000000 0.8487209 0.0000000 0.0000000 0.0000000 2.1565455 6 K 0.8487209 0.0000000 0.0000000 0.0000000 0.8487209 0.0000000 0.0000000 0.0000000 2.1565455 7 Nb -0.4701499 -0.0000000 0.0000000 0.0000000 -0.4701499 0.0000000 0.0000000 0.0000000 -0.5100003 8 Nb -0.4701499 -0.0000000 0.0000000 0.0000000 -0.4701499 0.0000000 0.0000000 0.0000000 -0.5100003 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxy) -0.00000001 (xxy) -0.00000001 (xyx) 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 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.77, Number of G-points: 305, Lambda: 0.26 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/66) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 66 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 1.561 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 3.031 ( 0.000 0.000 0.000) 0.000 3.373 ( 0.000 0.000 0.000) 0.000 3.373 ( 0.000 0.000 0.000) 0.000 5.684 ( 0.000 0.000 0.000) 0.000 5.772 ( 0.000 0.000 0.000) 0.000 7.867 ( 0.000 0.000 0.000) 0.000 7.867 ( 0.000 0.000 0.000) 0.000 7.909 ( 0.000 0.000 0.000) 0.000 7.909 ( 0.000 0.000 0.000) 0.000 10.324 ( 0.000 0.000 0.000) 0.000 10.324 ( 0.000 0.000 0.000) 0.000 10.335 ( 0.000 0.000 0.000) 0.000 10.335 ( 0.000 0.000 0.000) 0.000 11.269 ( 0.000 0.000 0.000) 0.000 11.473 ( 0.000 0.000 0.000) 0.000 12.292 ( 0.000 0.000 0.000) 0.000 12.350 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/66) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 27.419 15.830 0.000) 31.661 0.656 ( 28.163 16.260 0.000) 32.520 1.160 ( 50.043 28.893 0.000) 57.785 1.732 ( 14.071 8.124 0.000) 16.247 1.921 ( 27.527 15.893 0.000) 31.786 2.778 ( -9.949 -5.744 0.000) 11.488 2.937 ( 1.440 0.832 0.000) 1.663 3.246 ( 16.935 9.777 0.000) 19.555 3.408 ( 3.103 1.791 0.000) 3.583 3.625 ( 8.864 5.117 0.000) 10.235 5.472 ( -15.104 -8.720 0.000) 17.441 5.679 ( -7.679 -4.433 0.000) 8.867 7.886 ( 1.666 0.962 0.000) 1.924 7.930 ( 1.795 1.036 0.000) 2.073 7.967 ( 8.267 4.773 0.000) 9.546 7.995 ( 7.148 4.127 0.000) 8.254 10.255 ( -5.792 -3.344 0.000) 6.688 10.272 ( -5.401 -3.118 0.000) 6.236 10.311 ( -1.145 -0.661 0.000) 1.323 10.320 ( -1.255 -0.724 0.000) 1.449 11.289 ( 1.484 0.857 0.000) 1.714 11.434 ( -2.638 -1.523 0.000) 3.046 12.208 ( -7.203 -4.159 0.000) 8.318 12.258 ( -7.777 -4.490 0.000) 8.980 ======================= Grid point 2 (3/66) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 30.367 17.532 0.000) 35.065 1.273 ( 25.580 14.769 0.000) 29.538 2.146 ( 20.976 12.111 0.000) 24.221 2.262 ( 45.759 26.419 0.000) 52.838 2.585 ( -4.716 -2.723 0.000) 5.445 2.641 ( 33.235 19.188 0.000) 38.377 2.984 ( 2.633 1.520 0.000) 3.040 3.513 ( 6.069 3.504 0.000) 7.008 3.722 ( 23.192 13.390 0.000) 26.779 3.896 ( 14.059 8.117 0.000) 16.234 5.173 ( -8.304 -4.794 0.000) 9.588 5.455 ( -11.127 -6.424 0.000) 12.849 7.940 ( 3.015 1.741 0.000) 3.481 7.989 ( 3.247 1.875 0.000) 3.750 8.202 ( 11.536 6.660 0.000) 13.321 8.226 ( 12.766 7.371 0.000) 14.741 10.080 ( -9.050 -5.225 0.000) 10.451 10.101 ( -9.106 -5.257 0.000) 10.515 10.272 ( -2.300 -1.328 0.000) 2.656 10.278 ( -2.444 -1.411 0.000) 2.822 11.323 ( 1.267 0.732 0.000) 1.463 11.381 ( -1.910 -1.103 0.000) 2.206 11.970 ( -13.452 -7.766 0.000) 15.533 12.010 ( -13.701 -7.910 0.000) 15.821 ======================= Grid point 3 (4/66) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 21.355 12.329 0.000) 24.659 1.959 ( 29.776 17.191 0.000) 34.382 2.632 ( 9.798 5.657 0.000) 11.314 2.647 ( 22.197 12.815 0.000) 25.630 3.054 ( 3.396 1.961 0.000) 3.921 3.170 ( 31.348 18.099 0.000) 36.198 3.428 ( 36.743 21.213 0.000) 42.427 3.683 ( 8.671 5.006 0.000) 10.012 4.230 ( 14.614 8.437 0.000) 16.875 4.253 ( 22.378 12.920 0.000) 25.840 5.142 ( 5.366 3.098 0.000) 6.197 5.199 ( -10.772 -6.219 0.000) 12.439 8.020 ( 3.834 2.214 0.000) 4.427 8.074 ( 4.109 2.372 0.000) 4.744 8.485 ( 12.923 7.461 0.000) 14.922 8.537 ( 13.870 8.008 0.000) 16.016 9.859 ( -9.953 -5.746 0.000) 11.492 9.881 ( -9.684 -5.591 0.000) 11.182 10.206 ( -3.456 -1.995 0.000) 3.991 10.211 ( -3.340 -1.928 0.000) 3.857 11.332 ( -1.242 -0.717 0.000) 1.434 11.344 ( -0.985 -0.569 0.000) 1.138 11.608 ( -17.910 -10.340 0.000) 20.681 11.646 ( -17.868 -10.316 0.000) 20.632 ======================= Grid point 4 (5/66) ======================= q-point: ( 0.24 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( 16.127 9.311 0.000) 18.622 2.578 ( 24.472 14.129 0.000) 28.258 3.043 ( 25.063 14.470 0.000) 28.941 3.135 ( 20.211 11.669 0.000) 23.338 3.136 ( 3.646 2.105 0.000) 4.211 3.720 ( 18.259 10.542 0.000) 21.084 3.902 ( 10.316 5.956 0.000) 11.912 4.228 ( 29.317 16.926 0.000) 33.852 4.578 ( 18.083 10.440 0.000) 20.880 4.686 ( 12.016 6.938 0.000) 13.875 5.008 ( -2.655 -1.533 0.000) 3.066 5.371 ( 13.105 7.566 0.000) 15.132 8.111 ( 4.052 2.339 0.000) 4.678 8.171 ( 4.294 2.479 0.000) 4.959 8.774 ( 11.953 6.901 0.000) 13.803 8.838 ( 12.010 6.934 0.000) 13.867 9.642 ( -8.688 -5.016 0.000) 10.032 9.676 ( -7.982 -4.608 0.000) 9.217 10.117 ( -4.169 -2.407 0.000) 4.814 10.127 ( -3.927 -2.267 0.000) 4.534 11.171 ( -19.835 -11.452 0.000) 22.903 11.210 ( -19.820 -11.443 0.000) 22.886 11.278 ( -3.054 -1.763 0.000) 3.526 11.314 ( -2.102 -1.214 0.000) 2.427 ======================= Grid point 5 (6/66) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( 11.052 6.381 0.000) 12.762 3.124 ( 23.997 13.855 0.000) 27.710 3.217 ( 3.398 1.962 0.000) 3.924 3.556 ( 16.386 9.461 0.000) 18.921 3.675 ( 28.398 16.396 0.000) 32.791 4.035 ( 9.803 5.660 0.000) 11.320 4.140 ( 10.189 5.883 0.000) 11.766 4.651 ( 11.200 6.466 0.000) 12.933 4.658 ( -7.719 -4.457 0.000) 8.913 5.138 ( 27.117 15.656 0.000) 31.312 5.209 ( 13.258 7.655 0.000) 15.309 5.675 ( 12.473 7.201 0.000) 14.402 8.201 ( 3.715 2.145 0.000) 4.289 8.266 ( 3.876 2.238 0.000) 4.475 9.011 ( 8.354 4.823 0.000) 9.646 9.067 ( 7.655 4.420 0.000) 8.840 9.478 ( -5.454 -3.149 0.000) 6.298 9.523 ( -5.310 -3.066 0.000) 6.131 10.021 ( -4.172 -2.409 0.000) 4.817 10.036 ( -3.975 -2.295 0.000) 4.590 10.728 ( -18.321 -10.577 0.000) 21.155 10.766 ( -18.439 -10.646 0.000) 21.292 11.196 ( -4.020 -2.321 0.000) 4.642 11.247 ( -3.673 -2.121 0.000) 4.242 ======================= Grid point 6 (7/66) ======================= q-point: ( 0.35 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.752 ( 6.907 3.988 0.000) 7.975 3.288 ( 2.732 1.577 0.000) 3.154 3.671 ( 23.490 13.562 0.000) 27.124 3.877 ( 11.643 6.722 0.000) 13.444 4.188 ( 4.070 2.350 0.000) 4.700 4.289 ( 24.571 14.186 0.000) 28.372 4.353 ( 8.175 4.720 0.000) 9.439 4.475 ( -7.666 -4.426 0.000) 8.852 4.848 ( 6.566 3.791 0.000) 7.581 5.467 ( 8.752 5.053 0.000) 10.106 5.693 ( 20.553 11.866 0.000) 23.732 5.914 ( 8.408 4.854 0.000) 9.709 8.277 ( 2.942 1.699 0.000) 3.397 8.345 ( 3.016 1.741 0.000) 3.482 9.132 ( 1.637 0.945 0.000) 1.890 9.168 ( 1.040 0.601 0.000) 1.201 9.397 ( -1.762 -1.017 0.000) 2.034 9.434 ( -2.610 -1.507 0.000) 3.014 9.932 ( -3.445 -1.989 0.000) 3.978 9.951 ( -3.339 -1.928 0.000) 3.856 10.369 ( -12.354 -7.133 0.000) 14.266 10.405 ( -12.396 -7.157 0.000) 14.313 11.101 ( -4.190 -2.419 0.000) 4.838 11.153 ( -4.304 -2.485 0.000) 4.970 ======================= Grid point 7 (8/66) ======================= q-point: ( 0.41 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.872 ( 3.716 2.145 0.000) 4.291 3.339 ( 1.760 1.016 0.000) 2.032 4.086 ( 6.762 3.904 0.000) 7.808 4.168 ( 19.145 11.053 0.000) 22.106 4.241 ( 1.005 0.580 0.000) 1.161 4.319 ( -5.484 -3.166 0.000) 6.332 4.505 ( 5.062 2.922 0.000) 5.845 4.767 ( 16.409 9.474 0.000) 18.948 4.961 ( 3.468 2.002 0.000) 4.004 5.604 ( 3.535 2.041 0.000) 4.082 6.006 ( 5.534 3.195 0.000) 6.390 6.118 ( 10.960 6.328 0.000) 12.656 8.333 ( 1.875 1.082 0.000) 2.165 8.401 ( 1.891 1.092 0.000) 2.184 9.078 ( -5.330 -3.077 0.000) 6.155 9.135 ( -3.256 -1.880 0.000) 3.759 9.385 ( 0.337 0.194 0.000) 0.389 9.398 ( -0.654 -0.378 0.000) 0.755 9.867 ( -2.198 -1.269 0.000) 2.538 9.888 ( -2.167 -1.251 0.000) 2.502 10.179 ( -4.585 -2.647 0.000) 5.294 10.215 ( -4.547 -2.625 0.000) 5.251 11.014 ( -3.218 -1.858 0.000) 3.715 11.061 ( -3.545 -2.047 0.000) 4.094 ======================= Grid point 8 (9/66) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.927 ( 1.164 0.672 0.000) 1.344 3.367 ( 0.607 0.350 0.000) 0.700 4.188 ( 2.187 1.263 0.000) 2.526 4.227 ( -2.073 -1.197 0.000) 2.393 4.250 ( 0.056 0.032 0.000) 0.064 4.504 ( 8.511 4.914 0.000) 9.828 4.582 ( 1.682 0.971 0.000) 1.942 5.011 ( 2.790 1.611 0.000) 3.221 5.011 ( 3.184 1.838 0.000) 3.677 5.648 ( 0.772 0.445 0.000) 0.891 6.068 ( 1.037 0.599 0.000) 1.197 6.302 ( 4.224 2.439 0.000) 4.877 8.362 ( 0.642 0.371 0.000) 0.742 8.430 ( 0.642 0.371 0.000) 0.741 8.963 ( -3.310 -1.911 0.000) 3.822 9.063 ( -2.114 -1.221 0.000) 2.442 9.387 ( -0.066 -0.038 0.000) 0.076 9.403 ( 0.472 0.273 0.000) 0.545 9.834 ( -0.743 -0.429 0.000) 0.858 9.854 ( -0.741 -0.428 0.000) 0.856 10.127 ( -0.768 -0.443 0.000) 0.886 10.163 ( -0.772 -0.446 0.000) 0.892 10.962 ( -1.210 -0.699 0.000) 1.397 11.002 ( -1.394 -0.805 0.000) 1.609 ======================= Grid point 18 (10/66) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 17.043 29.519 0.000) 34.086 1.155 ( 16.677 28.885 0.000) 33.353 1.858 ( 18.870 32.684 0.000) 37.740 2.143 ( 20.404 35.340 0.000) 40.807 2.407 ( 17.564 30.422 0.000) 35.129 2.617 ( -4.543 -7.869 0.000) 9.086 2.979 ( 1.909 3.307 0.000) 3.819 3.482 ( 3.228 5.590 0.000) 6.455 3.579 ( 12.742 22.070 0.000) 25.484 3.811 ( 7.535 13.050 0.000) 15.069 5.234 ( -6.695 -11.596 0.000) 13.390 5.522 ( -6.175 -10.695 0.000) 12.350 7.928 ( 1.749 3.029 0.000) 3.498 7.965 ( 1.622 2.809 0.000) 3.244 8.139 ( 5.913 10.242 0.000) 11.827 8.146 ( 7.040 12.194 0.000) 14.081 10.132 ( -4.953 -8.578 0.000) 9.905 10.153 ( -4.968 -8.604 0.000) 9.935 10.287 ( -1.041 -1.802 0.000) 2.081 10.294 ( -1.140 -1.975 0.000) 2.280 11.315 ( 0.852 1.476 0.000) 1.704 11.393 ( -1.248 -2.162 0.000) 2.496 12.048 ( -6.884 -11.923 0.000) 13.767 12.089 ( -7.097 -12.292 0.000) 14.193 ======================= Grid point 19 (11/66) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 15.044 26.272 0.000) 30.274 1.708 ( 23.368 26.327 0.000) 35.202 2.430 ( 20.812 19.207 0.000) 28.320 2.554 ( 2.842 0.880 0.000) 2.976 2.939 ( 22.024 34.180 0.000) 40.661 3.064 ( 2.299 6.634 0.000) 7.021 3.077 ( 30.860 25.902 0.000) 40.290 3.625 ( 5.723 7.608 0.000) 9.521 4.058 ( 17.830 19.462 0.000) 26.395 4.110 ( 11.350 12.978 0.000) 17.242 5.115 ( 0.485 0.301 0.000) 0.571 5.286 ( -8.552 -10.200 0.000) 13.311 8.000 ( 2.422 4.049 0.000) 4.718 8.039 ( 3.240 3.303 0.000) 4.627 8.379 ( 9.543 10.753 0.000) 14.377 8.423 ( 10.569 12.011 0.000) 15.999 9.936 ( -7.372 -8.935 0.000) 11.584 9.952 ( -7.391 -9.418 0.000) 11.972 10.239 ( -2.370 -1.978 0.000) 3.086 10.242 ( -2.399 -2.168 0.000) 3.234 11.335 ( 0.212 0.220 0.000) 0.305 11.353 ( -1.296 -1.731 0.000) 2.162 11.747 ( -12.539 -14.495 0.000) 19.166 11.785 ( -12.556 -14.525 0.000) 19.200 ======================= Grid point 20 (12/66) ======================= q-point: ( 0.18 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( 11.029 22.739 0.000) 25.273 2.346 ( 22.273 20.974 0.000) 30.594 2.761 ( 16.175 7.483 0.000) 17.822 2.960 ( 18.624 18.899 0.000) 26.534 3.196 ( 2.710 12.784 0.000) 13.068 3.511 ( 18.906 15.204 0.000) 24.261 3.820 ( 8.056 8.988 0.000) 12.070 3.913 ( 30.897 26.587 0.000) 40.762 4.432 ( 12.065 11.592 0.000) 16.732 4.534 ( 16.573 14.910 0.000) 22.293 5.050 ( -7.134 -8.548 0.000) 11.134 5.250 ( 9.416 7.719 0.000) 12.176 8.088 ( 2.823 4.586 0.000) 5.385 8.135 ( 3.709 3.894 0.000) 5.377 8.658 ( 10.700 9.699 0.000) 14.441 8.722 ( 10.931 10.201 0.000) 14.951 9.717 ( -7.745 -8.295 0.000) 11.349 9.737 ( -6.815 -8.523 0.000) 10.912 10.166 ( -3.718 -2.044 0.000) 4.243 10.171 ( -3.413 -2.074 0.000) 3.994 11.301 ( -2.155 -2.342 0.000) 3.183 11.326 ( -1.007 -1.478 0.000) 1.788 11.348 ( -16.168 -15.655 0.000) 22.505 11.386 ( -16.115 -15.626 0.000) 22.447 ======================= Grid point 21 (13/66) ======================= q-point: ( 0.24 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( 6.476 18.972 0.000) 20.047 2.882 ( 20.326 15.643 0.000) 25.649 3.118 ( 13.017 4.603 0.000) 13.807 3.426 ( 14.506 17.238 0.000) 22.529 3.500 ( 14.532 23.529 0.000) 27.654 3.904 ( 13.350 8.040 0.000) 15.584 4.054 ( 8.826 9.598 0.000) 13.039 4.535 ( 13.969 13.451 0.000) 19.392 4.732 ( -5.453 -2.960 0.000) 6.205 4.842 ( 23.911 15.594 0.000) 28.547 5.046 ( 13.022 5.803 0.000) 14.256 5.530 ( 12.499 8.014 0.000) 14.847 8.183 ( 2.663 4.900 0.000) 5.577 8.238 ( 3.359 4.305 0.000) 5.460 8.918 ( 9.182 7.319 0.000) 11.742 8.980 ( 8.701 7.110 0.000) 11.237 9.525 ( -5.666 -6.509 0.000) 8.629 9.560 ( -4.812 -6.826 0.000) 8.352 10.076 ( -4.409 -1.842 0.000) 4.778 10.087 ( -4.087 -1.854 0.000) 4.488 10.906 ( -16.945 -15.017 0.000) 22.642 10.945 ( -17.007 -15.113 0.000) 22.751 11.228 ( -3.064 -3.334 0.000) 4.528 11.274 ( -2.489 -2.910 0.000) 3.829 ======================= Grid point 22 (14/66) ======================= q-point: ( 0.29 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.777 ( 2.355 15.892 0.000) 16.066 3.244 ( 6.823 3.684 0.000) 7.754 3.448 ( 19.128 16.885 0.000) 25.514 3.786 ( 9.940 12.798 0.000) 16.204 4.060 ( 21.525 21.067 0.000) 30.119 4.137 ( 6.950 5.394 0.000) 8.798 4.298 ( 7.414 10.248 0.000) 12.649 4.553 ( -7.614 -6.189 0.000) 9.812 4.779 ( 6.498 6.223 0.000) 8.997 5.337 ( 11.830 5.085 0.000) 12.877 5.424 ( 24.173 12.654 0.000) 27.284 5.794 ( 10.433 4.417 0.000) 11.329 8.273 ( 1.899 5.128 0.000) 5.468 8.332 ( 2.408 4.546 0.000) 5.144 9.096 ( 4.722 3.470 0.000) 5.860 9.141 ( 3.778 2.660 0.000) 4.621 9.404 ( -2.231 -4.158 0.000) 4.719 9.441 ( -2.209 -5.003 0.000) 5.469 9.984 ( -4.277 -1.348 0.000) 4.484 10.000 ( -4.025 -1.352 0.000) 4.246 10.501 ( -13.760 -11.999 0.000) 18.257 10.536 ( -13.842 -12.231 0.000) 18.472 11.135 ( -3.500 -3.918 0.000) 5.254 11.188 ( -3.433 -3.841 0.000) 5.151 ======================= Grid point 23 (15/66) ======================= q-point: ( 0.35 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.933 ( -1.029 13.726 0.000) 13.764 3.348 ( 1.419 5.045 0.000) 5.240 3.956 ( 20.019 14.693 0.000) 24.833 4.012 ( 5.970 5.342 0.000) 8.011 4.274 ( 1.921 7.764 0.000) 7.998 4.374 ( -6.011 -5.638 0.000) 8.241 4.491 ( 3.741 9.083 0.000) 9.823 4.589 ( 17.998 15.342 0.000) 23.649 4.914 ( 4.237 2.943 0.000) 5.158 5.528 ( 6.898 1.090 0.000) 6.984 5.871 ( 15.660 5.704 0.000) 16.667 5.976 ( 9.004 1.490 0.000) 9.127 8.347 ( 0.645 5.348 0.000) 5.387 8.407 ( 1.027 4.691 0.000) 4.802 9.123 ( -2.827 -2.025 0.000) 3.478 9.158 ( -1.611 -1.752 0.000) 2.380 9.361 ( 0.777 -2.573 0.000) 2.688 9.382 ( 0.047 -3.618 0.000) 3.618 9.908 ( -3.392 -0.500 0.000) 3.429 9.927 ( -3.262 -0.467 0.000) 3.295 10.229 ( -6.671 -6.869 0.000) 9.575 10.262 ( -6.506 -7.021 0.000) 9.572 11.038 ( -2.992 -3.818 0.000) 4.851 11.089 ( -3.267 -3.962 0.000) 5.135 ======================= Grid point 24 (16/66) ======================= q-point: ( 0.41 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.018 ( -3.823 12.181 0.000) 12.766 3.402 ( -1.067 5.518 0.000) 5.620 4.108 ( 3.304 -0.834 0.000) 3.408 4.242 ( -2.668 -4.128 0.000) 4.915 4.361 ( -2.279 10.336 0.000) 10.584 4.386 ( 13.602 10.201 0.000) 17.002 4.605 ( 0.305 6.968 0.000) 6.974 4.942 ( 8.925 7.704 0.000) 11.790 4.988 ( 2.191 0.941 0.000) 2.385 5.606 ( 3.248 -1.801 0.000) 3.714 6.020 ( 3.934 -1.437 0.000) 4.188 6.189 ( 10.327 0.497 0.000) 10.339 8.398 ( -1.007 5.585 0.000) 5.675 8.457 ( -0.651 4.617 0.000) 4.662 9.006 ( -5.050 -3.977 0.000) 6.428 9.082 ( -2.941 -3.476 0.000) 4.554 9.357 ( 1.459 -3.136 0.000) 3.459 9.370 ( 1.896 -2.343 0.000) 3.014 9.861 ( -2.161 0.595 0.000) 2.241 9.882 ( -2.145 0.647 0.000) 2.241 10.123 ( -0.940 -3.134 0.000) 3.272 10.158 ( -0.850 -3.153 0.000) 3.265 10.965 ( -1.387 -2.975 0.000) 3.283 11.009 ( -1.696 -3.180 0.000) 3.604 ======================= Grid point 25 (17/66) ======================= q-point: ( 0.47 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.046 ( -6.259 10.841 0.000) 12.518 3.420 ( -2.905 5.032 0.000) 5.810 4.130 ( 1.704 -2.952 0.000) 3.409 4.196 ( 1.138 -1.971 0.000) 2.275 4.394 ( -5.624 9.742 0.000) 11.249 4.571 ( -1.007 1.744 0.000) 2.014 4.642 ( -2.845 4.928 0.000) 5.690 5.011 ( 0.211 -0.366 0.000) 0.423 5.048 ( -0.526 0.912 0.000) 1.053 5.623 ( 1.644 -2.848 0.000) 3.289 6.044 ( 1.677 -2.904 0.000) 3.354 6.282 ( 2.552 -4.420 0.000) 5.104 8.418 ( -3.014 5.220 0.000) 6.028 8.474 ( -2.295 3.976 0.000) 4.591 8.934 ( 0.499 -0.864 0.000) 0.997 9.033 ( 1.012 -1.753 0.000) 2.024 9.354 ( 1.814 -3.142 0.000) 3.628 9.377 ( 1.608 -2.785 0.000) 3.216 9.846 ( -0.890 1.541 0.000) 1.780 9.867 ( -0.918 1.589 0.000) 1.835 10.104 ( 1.093 -1.894 0.000) 2.187 10.140 ( 1.094 -1.895 0.000) 2.188 10.938 ( 0.949 -1.643 0.000) 1.897 10.977 ( 0.976 -1.691 0.000) 1.953 ======================= Grid point 37 (18/66) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 14.041 24.320 0.000) 28.083 2.254 ( 15.920 27.574 0.000) 31.840 2.660 ( 6.023 10.432 0.000) 12.045 2.878 ( 14.425 24.985 0.000) 28.850 3.243 ( 6.656 11.528 0.000) 13.311 3.427 ( 11.294 19.563 0.000) 22.589 3.756 ( 21.427 37.112 0.000) 42.854 3.803 ( 5.900 10.219 0.000) 11.800 4.386 ( 8.301 14.377 0.000) 16.601 4.459 ( 11.774 20.393 0.000) 23.548 5.070 ( -6.476 -11.217 0.000) 12.952 5.207 ( 5.064 8.772 0.000) 10.129 8.091 ( 2.898 5.020 0.000) 5.797 8.121 ( 2.855 4.945 0.000) 5.710 8.613 ( 7.193 12.459 0.000) 14.386 8.677 ( 7.576 13.123 0.000) 15.153 9.745 ( -5.743 -9.947 0.000) 11.486 9.748 ( -6.107 -10.577 0.000) 12.214 10.191 ( -1.773 -3.070 0.000) 3.545 10.192 ( -1.644 -2.848 0.000) 3.288 11.308 ( -1.616 -2.799 0.000) 3.233 11.326 ( -0.783 -1.356 0.000) 1.566 11.410 ( -11.129 -19.276 0.000) 22.258 11.448 ( -11.100 -19.226 0.000) 22.201 ======================= Grid point 38 (19/66) ======================= q-point: ( 0.18 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.642 ( 7.582 23.010 0.000) 24.227 2.751 ( 14.795 18.878 0.000) 23.985 2.960 ( 13.505 13.615 0.000) 19.176 3.373 ( 14.870 22.206 0.000) 26.725 3.535 ( 9.595 20.566 0.000) 22.694 3.773 ( 11.251 11.227 0.000) 15.895 4.028 ( 7.374 12.468 0.000) 14.485 4.429 ( 18.726 23.684 0.000) 30.193 4.680 ( 11.905 13.903 0.000) 18.304 4.796 ( -1.162 4.964 0.000) 5.098 4.898 ( 6.842 -0.476 0.000) 6.858 5.429 ( 8.928 9.724 0.000) 13.201 8.194 ( 2.729 5.889 0.000) 6.490 8.229 ( 3.477 5.558 0.000) 6.556 8.855 ( 7.707 9.767 0.000) 12.442 8.923 ( 7.420 9.639 0.000) 12.164 9.548 ( -5.716 -8.425 0.000) 10.181 9.562 ( -4.689 -8.747 0.000) 9.925 10.121 ( -3.020 -2.597 0.000) 3.984 10.127 ( -2.793 -2.454 0.000) 3.718 11.003 ( -13.737 -18.735 0.000) 23.232 11.042 ( -13.776 -18.816 0.000) 23.320 11.239 ( -2.532 -3.916 0.000) 4.663 11.280 ( -1.930 -3.199 0.000) 3.736 ======================= Grid point 39 (20/66) ======================= q-point: ( 0.24 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.940 ( 1.991 21.222 0.000) 21.315 3.136 ( 12.145 10.546 0.000) 16.085 3.341 ( 14.080 16.992 0.000) 22.068 3.781 ( 8.553 17.411 0.000) 19.398 3.978 ( 15.031 24.172 0.000) 28.464 4.043 ( 10.865 6.601 0.000) 12.713 4.295 ( 7.346 14.685 0.000) 16.419 4.616 ( -7.723 -7.741 0.000) 10.935 4.761 ( 5.209 9.824 0.000) 11.120 5.153 ( 21.941 14.878 0.000) 26.509 5.184 ( 12.038 6.993 0.000) 13.922 5.667 ( 9.282 5.380 0.000) 10.729 8.299 ( 2.240 6.602 0.000) 6.972 8.343 ( 2.825 6.397 0.000) 6.993 9.050 ( 5.595 5.768 0.000) 8.035 9.103 ( 4.657 4.864 0.000) 6.734 9.398 ( -3.189 -6.057 0.000) 6.845 9.421 ( -2.613 -6.897 0.000) 7.375 10.040 ( -3.694 -1.904 0.000) 4.156 10.051 ( -3.451 -1.779 0.000) 3.883 10.594 ( -13.099 -16.034 0.000) 20.704 10.628 ( -13.278 -16.396 0.000) 21.098 11.147 ( -3.099 -4.835 0.000) 5.743 11.199 ( -2.884 -4.587 0.000) 5.419 ======================= Grid point 40 (21/66) ======================= q-point: ( 0.29 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.139 ( -2.153 19.718 0.000) 19.835 3.368 ( 4.712 8.854 0.000) 10.030 3.789 ( 17.451 17.145 0.000) 24.464 3.996 ( 3.243 7.217 0.000) 7.912 4.290 ( 7.567 10.112 0.000) 12.630 4.413 ( -5.355 -6.828 0.000) 8.678 4.476 ( 14.616 19.564 0.000) 24.420 4.540 ( 4.119 13.986 0.000) 14.580 4.901 ( 2.365 6.635 0.000) 7.044 5.405 ( 8.491 1.697 0.000) 8.659 5.623 ( 19.314 7.251 0.000) 20.630 5.840 ( 7.769 0.255 0.000) 7.774 8.398 ( 1.213 7.300 0.000) 7.400 8.448 ( 1.442 7.289 0.000) 7.431 9.136 ( 0.080 0.274 0.000) 0.286 9.160 ( -0.315 -0.825 0.000) 0.883 9.319 ( -0.199 -4.450 0.000) 4.454 9.336 ( -0.291 -5.357 0.000) 5.365 9.963 ( -3.462 -0.828 0.000) 3.560 9.980 ( -3.260 -0.705 0.000) 3.335 10.270 ( -8.344 -10.939 0.000) 13.758 10.298 ( -8.234 -11.447 0.000) 14.101 11.044 ( -2.927 -5.131 0.000) 5.907 11.097 ( -3.086 -5.201 0.000) 6.048 ======================= Grid point 41 (22/66) ======================= q-point: ( 0.35 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.262 ( -5.483 18.659 0.000) 19.448 3.495 ( -0.309 9.842 0.000) 9.847 4.073 ( 1.380 1.630 0.000) 2.136 4.217 ( 7.909 4.663 0.000) 9.181 4.275 ( 4.191 2.493 0.000) 4.876 4.476 ( 2.226 10.084 0.000) 10.327 4.701 ( -0.273 11.795 0.000) 11.798 4.874 ( 10.463 13.023 0.000) 16.705 4.985 ( 0.611 5.437 0.000) 5.471 5.510 ( 4.889 -2.751 0.000) 5.610 5.910 ( 7.540 -1.259 0.000) 7.645 5.980 ( 12.437 -1.306 0.000) 12.505 8.483 ( -0.227 8.064 0.000) 8.067 8.533 ( -0.534 8.070 0.000) 8.088 9.052 ( -5.291 -4.899 0.000) 7.211 9.100 ( -3.583 -3.988 0.000) 5.361 9.287 ( 1.555 -5.039 0.000) 5.274 9.304 ( 1.788 -4.064 0.000) 4.440 9.910 ( -2.568 0.614 0.000) 2.640 9.930 ( -2.476 0.701 0.000) 2.573 10.101 ( -1.994 -6.084 0.000) 6.403 10.132 ( -1.576 -6.091 0.000) 6.291 10.953 ( -1.739 -4.642 0.000) 4.957 11.000 ( -2.100 -4.902 0.000) 5.333 ======================= Grid point 42 (23/66) ======================= q-point: ( 0.41 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.323 ( -8.423 17.614 0.000) 19.524 3.556 ( -3.906 9.835 0.000) 10.582 4.093 ( 0.653 -0.422 0.000) 0.777 4.153 ( -0.182 -4.645 0.000) 4.648 4.566 ( -2.072 8.018 0.000) 8.281 4.567 ( 7.021 7.739 0.000) 10.449 4.770 ( -3.615 9.474 0.000) 10.140 5.029 ( -1.416 4.754 0.000) 4.961 5.059 ( 1.580 4.094 0.000) 4.388 5.543 ( 3.433 -4.190 0.000) 5.417 5.964 ( 3.444 -3.871 0.000) 5.181 6.137 ( 8.158 -5.641 0.000) 9.918 8.547 ( -2.428 9.069 0.000) 9.388 8.579 ( -3.385 7.467 0.000) 8.199 8.931 ( -2.440 -3.210 0.000) 4.032 9.001 ( -1.420 -4.586 0.000) 4.801 9.272 ( 2.597 -5.279 0.000) 5.883 9.302 ( 2.635 -4.422 0.000) 5.147 9.887 ( -1.670 1.843 0.000) 2.487 9.908 ( -1.666 1.867 0.000) 2.502 10.053 ( 1.348 -3.999 0.000) 4.220 10.089 ( 1.416 -3.941 0.000) 4.187 10.900 ( 0.374 -3.477 0.000) 3.497 10.939 ( 0.202 -3.731 0.000) 3.736 ======================= Grid point 55 (24/66) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.046 ( 10.058 17.421 0.000) 20.116 3.080 ( 8.767 15.185 0.000) 17.534 3.301 ( 11.327 19.619 0.000) 22.654 3.810 ( 12.069 20.904 0.000) 24.137 3.954 ( 4.378 7.583 0.000) 8.756 3.977 ( 13.533 23.440 0.000) 27.066 4.314 ( 9.111 15.780 0.000) 18.221 4.649 ( -5.852 -10.137 0.000) 11.705 4.770 ( 6.480 11.223 0.000) 12.959 5.026 ( 11.714 20.289 0.000) 23.428 5.106 ( 6.749 11.689 0.000) 13.497 5.609 ( 4.606 7.977 0.000) 9.211 8.314 ( 3.564 6.174 0.000) 7.129 8.352 ( 3.898 6.751 0.000) 7.795 9.029 ( 4.326 7.493 0.000) 8.652 9.086 ( 3.698 6.405 0.000) 7.396 9.397 ( -3.787 -6.558 0.000) 7.573 9.405 ( -3.951 -6.844 0.000) 7.903 10.063 ( -1.824 -3.159 0.000) 3.648 10.074 ( -1.687 -2.922 0.000) 3.374 10.628 ( -10.760 -18.636 0.000) 21.519 10.662 ( -10.986 -19.029 0.000) 21.973 11.149 ( -2.968 -5.141 0.000) 5.936 11.200 ( -2.755 -4.772 0.000) 5.510 ======================= Grid point 56 (25/66) ======================= q-point: ( 0.24 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.331 ( 3.311 17.699 0.000) 18.006 3.363 ( 7.842 12.722 0.000) 14.945 3.703 ( 13.249 18.647 0.000) 22.875 4.044 ( 0.270 7.965 0.000) 7.969 4.207 ( 12.451 10.522 0.000) 16.301 4.409 ( 4.477 6.653 0.000) 8.019 4.477 ( 2.487 6.509 0.000) 6.968 4.615 ( 6.198 16.914 0.000) 18.013 4.945 ( 3.137 9.363 0.000) 9.874 5.300 ( 6.295 4.408 0.000) 7.685 5.409 ( 14.113 10.814 0.000) 17.780 5.736 ( 4.682 1.704 0.000) 4.982 8.436 ( 2.899 7.076 0.000) 7.647 8.488 ( 3.203 8.029 0.000) 8.644 9.133 ( 1.563 2.288 0.000) 2.771 9.157 ( 0.271 0.196 0.000) 0.334 9.290 ( -2.152 -5.136 0.000) 5.569 9.298 ( -1.585 -5.201 0.000) 5.438 10.001 ( -2.320 -1.921 0.000) 3.012 10.016 ( -2.149 -1.713 0.000) 2.748 10.295 ( -8.628 -13.596 0.000) 16.103 10.317 ( -8.968 -14.565 0.000) 17.104 11.042 ( -3.128 -5.639 0.000) 6.448 11.096 ( -3.174 -5.656 0.000) 6.485 ======================= Grid point 57 (26/66) ======================= q-point: ( 0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.520 ( -1.669 18.047 0.000) 18.124 3.587 ( 3.274 13.002 0.000) 13.408 4.095 ( -0.827 3.834 0.000) 3.922 4.110 ( 13.746 14.553 0.000) 20.019 4.263 ( -4.084 -7.046 0.000) 8.143 4.458 ( 7.676 4.940 0.000) 9.128 4.836 ( 0.681 15.316 0.000) 15.331 4.847 ( 10.158 17.043 0.000) 19.841 5.078 ( 0.149 11.866 0.000) 11.867 5.402 ( 4.337 -1.958 0.000) 4.758 5.710 ( 13.592 1.702 0.000) 13.698 5.814 ( 5.221 -2.472 0.000) 5.777 8.550 ( 1.736 7.748 0.000) 7.940 8.615 ( 1.573 9.261 0.000) 9.394 9.087 ( -4.535 -5.026 0.000) 6.769 9.124 ( -2.776 -2.597 0.000) 3.801 9.219 ( -0.091 -5.564 0.000) 5.564 9.241 ( 0.287 -4.414 0.000) 4.424 9.953 ( -1.967 -0.169 0.000) 1.975 9.972 ( -1.842 -0.043 0.000) 1.843 10.078 ( -3.941 -8.505 0.000) 9.373 10.098 ( -3.020 -8.512 0.000) 9.032 10.938 ( -2.368 -5.416 0.000) 5.911 10.988 ( -2.677 -5.712 0.000) 6.308 ======================= Grid point 58 (27/66) ======================= q-point: ( 0.35 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.635 ( -5.856 18.243 0.000) 19.160 3.729 ( -2.067 13.470 0.000) 13.628 4.101 ( -1.196 1.480 0.000) 1.903 4.118 ( -2.185 -6.071 0.000) 6.452 4.489 ( 12.126 10.378 0.000) 15.961 4.580 ( 4.230 0.090 0.000) 4.231 4.943 ( -3.723 12.172 0.000) 12.729 5.087 ( 2.055 7.953 0.000) 8.214 5.176 ( -3.677 13.515 0.000) 14.006 5.433 ( 4.107 -4.406 0.000) 6.024 5.861 ( 4.442 -2.867 0.000) 5.287 5.911 ( 10.782 -5.625 0.000) 12.161 8.646 ( 0.503 7.715 0.000) 7.731 8.720 ( -1.046 10.337 0.000) 10.390 8.943 ( -4.269 -5.645 0.000) 7.078 9.016 ( -5.183 -3.728 0.000) 6.384 9.175 ( 1.693 -6.104 0.000) 6.334 9.214 ( 1.844 -5.022 0.000) 5.349 9.931 ( -1.410 1.458 0.000) 2.029 9.952 ( -1.383 1.420 0.000) 1.983 9.985 ( 0.647 -5.742 0.000) 5.778 10.019 ( 1.001 -5.516 0.000) 5.606 10.862 ( -0.605 -4.449 0.000) 4.489 10.902 ( -0.957 -4.911 0.000) 5.003 ======================= Grid point 59 (28/66) ======================= q-point: ( 0.41 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.676 ( -9.935 17.208 0.000) 19.870 3.779 ( -7.100 12.297 0.000) 14.200 4.066 ( 2.269 -3.931 0.000) 4.539 4.096 ( -0.432 0.749 0.000) 0.865 4.616 ( 1.409 -2.440 0.000) 2.818 4.670 ( -1.108 1.919 0.000) 2.216 4.968 ( -5.899 10.217 0.000) 11.797 5.113 ( -1.172 2.031 0.000) 2.345 5.212 ( -7.294 12.634 0.000) 14.588 5.457 ( 2.424 -4.199 0.000) 4.848 5.885 ( 2.171 -3.760 0.000) 4.341 5.979 ( 5.737 -9.937 0.000) 11.474 8.705 ( -2.832 4.905 0.000) 5.664 8.753 ( -5.827 10.093 0.000) 11.655 8.907 ( -0.802 1.394 0.000) 1.608 8.908 ( 2.378 -4.124 0.000) 4.760 9.158 ( 3.368 -5.834 0.000) 6.737 9.204 ( 2.971 -5.147 0.000) 5.943 9.927 ( -1.217 2.108 0.000) 2.434 9.948 ( -1.155 2.001 0.000) 2.311 9.965 ( 2.757 -4.776 0.000) 5.515 10.003 ( 2.710 -4.693 0.000) 5.419 10.834 ( 1.764 -3.055 0.000) 3.528 10.867 ( 1.931 -3.344 0.000) 3.861 ======================= Grid point 74 (29/66) ======================= q-point: ( 0.24 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.626 ( 7.652 13.253 0.000) 15.304 3.629 ( 7.186 12.447 0.000) 14.372 4.061 ( 10.008 17.335 0.000) 20.016 4.143 ( 1.712 2.965 0.000) 3.424 4.264 ( -4.856 -8.410 0.000) 9.711 4.389 ( 3.871 6.705 0.000) 7.742 4.849 ( 10.451 18.102 0.000) 20.902 4.925 ( 7.755 13.433 0.000) 15.511 5.146 ( 6.262 10.846 0.000) 12.523 5.350 ( 0.319 0.552 0.000) 0.638 5.583 ( 4.055 7.024 0.000) 8.110 5.749 ( 0.159 0.275 0.000) 0.317 8.573 ( 3.841 6.653 0.000) 7.682 8.649 ( 4.581 7.935 0.000) 9.162 9.103 ( -3.051 -5.285 0.000) 6.102 9.135 ( -1.180 -2.044 0.000) 2.360 9.191 ( -2.688 -4.656 0.000) 5.376 9.216 ( -2.033 -3.522 0.000) 4.066 9.969 ( -0.659 -1.141 0.000) 1.318 9.988 ( -0.564 -0.977 0.000) 1.129 10.072 ( -5.616 -9.727 0.000) 11.231 10.077 ( -4.823 -8.354 0.000) 9.646 10.931 ( -3.098 -5.366 0.000) 6.196 10.982 ( -3.298 -5.712 0.000) 6.596 ======================= Grid point 75 (30/66) ======================= q-point: ( 0.29 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.832 ( 1.963 13.173 0.000) 13.319 3.860 ( 3.431 13.538 0.000) 13.966 4.117 ( -3.950 -5.215 0.000) 6.542 4.168 ( -2.623 3.611 0.000) 4.463 4.385 ( 11.018 11.047 0.000) 15.603 4.479 ( 4.508 -1.937 0.000) 4.907 5.114 ( -0.613 12.048 0.000) 12.063 5.139 ( 4.219 12.090 0.000) 12.805 5.332 ( 1.480 -4.827 0.000) 5.049 5.346 ( 1.776 13.941 0.000) 14.053 5.697 ( 6.938 -2.686 0.000) 7.440 5.771 ( 3.189 -1.125 0.000) 3.382 8.688 ( 2.077 5.604 0.000) 5.976 8.786 ( 2.503 6.389 0.000) 6.862 8.979 ( -4.513 -4.046 0.000) 6.061 9.069 ( -3.368 -2.111 0.000) 3.975 9.108 ( -0.983 -5.429 0.000) 5.517 9.154 ( -0.596 -4.384 0.000) 4.424 9.932 ( -1.816 -6.303 0.000) 6.560 9.959 ( -0.422 0.744 0.000) 0.856 9.960 ( -1.150 -5.682 0.000) 5.798 9.979 ( -0.433 0.670 0.000) 0.798 10.838 ( -1.851 -4.516 0.000) 4.881 10.879 ( -2.250 -5.125 0.000) 5.597 ======================= Grid point 76 (31/66) ======================= q-point: ( 0.35 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.960 ( -3.218 14.237 0.000) 14.596 3.985 ( 0.633 3.415 0.000) 3.473 4.042 ( -5.280 7.226 0.000) 8.949 4.134 ( -3.552 1.798 0.000) 3.981 4.518 ( 4.338 -5.446 0.000) 6.963 4.630 ( 7.760 2.795 0.000) 8.248 5.166 ( -3.776 0.264 0.000) 3.785 5.167 ( -5.122 10.356 0.000) 11.553 5.381 ( 4.003 -0.113 0.000) 4.005 5.459 ( -4.706 13.658 0.000) 14.446 5.765 ( 7.388 -8.808 0.000) 11.496 5.819 ( 2.749 -1.296 0.000) 3.040 8.743 ( 0.318 1.259 0.000) 1.298 8.826 ( 1.585 -4.022 0.000) 4.323 8.937 ( -3.540 8.982 0.000) 9.654 9.002 ( -4.701 3.163 0.000) 5.666 9.057 ( 1.485 -5.435 0.000) 5.634 9.114 ( 1.423 -4.675 0.000) 4.887 9.874 ( 1.537 -5.344 0.000) 5.561 9.912 ( 1.645 -5.163 0.000) 5.419 9.964 ( -0.643 1.681 0.000) 1.800 9.981 ( -0.625 1.343 0.000) 1.481 10.785 ( 0.252 -3.111 0.000) 3.121 10.813 ( 0.080 -3.837 0.000) 3.838 ======================= Grid point 92 (32/66) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.972 ( -1.259 -2.181 0.000) 2.518 4.042 ( 4.839 8.382 0.000) 9.679 4.177 ( 6.141 10.636 0.000) 12.281 4.223 ( 0.673 1.166 0.000) 1.347 4.419 ( -1.770 -3.066 0.000) 3.540 4.543 ( 2.622 4.542 0.000) 5.244 5.215 ( -2.730 -4.729 0.000) 5.460 5.294 ( 3.526 6.107 0.000) 7.051 5.334 ( 3.507 6.074 0.000) 7.013 5.581 ( 4.955 8.583 0.000) 9.910 5.629 ( -1.901 -3.293 0.000) 3.803 5.776 ( 0.695 1.204 0.000) 1.390 8.749 ( 0.352 0.609 0.000) 0.704 8.786 ( -1.984 -3.436 0.000) 3.968 9.015 ( -2.110 -3.654 0.000) 4.220 9.018 ( 3.015 5.223 0.000) 6.031 9.066 ( 0.873 1.511 0.000) 1.745 9.077 ( -1.763 -3.053 0.000) 3.526 9.830 ( -2.241 -3.881 0.000) 4.481 9.867 ( -2.077 -3.598 0.000) 4.154 9.978 ( 0.607 1.052 0.000) 1.215 9.994 ( 0.361 0.625 0.000) 0.722 10.767 ( -1.397 -2.420 0.000) 2.794 10.793 ( -1.923 -3.330 0.000) 3.845 ======================= Grid point 93 (33/66) ======================= q-point: ( 0.35 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.943 ( 0.912 -1.580 0.000) 1.824 4.157 ( -0.973 1.684 0.000) 1.945 4.201 ( -5.007 8.672 0.000) 10.014 4.310 ( -7.452 12.907 0.000) 14.904 4.389 ( 4.089 -7.082 0.000) 8.178 4.576 ( 4.242 -7.348 0.000) 8.485 5.160 ( 0.022 -0.037 0.000) 0.043 5.357 ( -5.134 8.893 0.000) 10.269 5.397 ( -0.424 0.735 0.000) 0.849 5.580 ( 5.252 -9.097 0.000) 10.505 5.678 ( -4.435 7.682 0.000) 8.871 5.792 ( 1.199 -2.076 0.000) 2.398 8.738 ( 0.187 -0.324 0.000) 0.374 8.756 ( 1.359 -2.354 0.000) 2.718 8.977 ( 1.304 -2.259 0.000) 2.609 9.045 ( 1.138 -1.971 0.000) 2.276 9.082 ( -2.469 4.276 0.000) 4.938 9.086 ( -1.963 3.401 0.000) 3.927 9.789 ( 1.541 -2.669 0.000) 3.082 9.829 ( 1.526 -2.642 0.000) 3.051 9.991 ( -0.540 0.936 0.000) 1.080 9.999 ( -0.214 0.371 0.000) 0.429 10.745 ( 0.510 -0.883 0.000) 1.020 10.757 ( 0.988 -1.712 0.000) 1.976 ======================= Grid point 307 (34/66) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( -0.000 -0.000 31.045) 31.045 0.697 ( 0.000 0.000 31.045) 31.045 1.289 ( -0.000 0.000 -22.565) 22.565 1.289 ( 0.000 0.000 -22.565) 22.565 1.328 ( -0.000 0.000 59.611) 59.611 2.482 ( -0.000 0.000 -44.913) 44.913 3.067 ( -0.000 -0.000 10.880) 10.880 3.067 ( 0.000 0.000 10.880) 10.880 3.284 ( 0.000 0.000 -7.927) 7.927 3.284 ( 0.000 -0.000 -7.927) 7.927 6.029 ( -0.000 0.000 25.757) 25.757 6.549 ( -0.000 0.000 -19.214) 19.214 7.878 ( 0.000 -0.000 0.909) 0.909 7.878 ( -0.000 0.000 0.909) 0.909 7.899 ( 0.000 -0.000 -0.891) 0.891 7.899 ( 0.000 -0.000 -0.891) 0.891 10.327 ( 0.000 0.000 0.225) 0.225 10.327 ( 0.000 0.000 0.225) 0.225 10.332 ( 0.000 -0.000 -0.226) 0.226 10.332 ( 0.000 0.000 -0.226) 0.226 11.321 ( 0.000 0.000 4.356) 4.356 11.423 ( 0.000 0.000 -4.245) 4.245 12.366 ( 0.000 0.000 1.339) 1.339 12.396 ( -0.000 -0.000 -1.172) 1.172 ======================= Grid point 308 (35/66) ======================= q-point: ( 0.06 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 19.850 11.461 23.232) 32.636 1.089 ( 19.803 11.433 28.168) 36.281 1.471 ( 14.681 8.476 -21.001) 26.990 1.620 ( 28.611 16.519 34.906) 48.062 1.641 ( 24.635 14.223 -18.069) 33.700 2.480 ( 2.856 1.649 -32.909) 33.073 3.093 ( 2.299 1.327 11.405) 11.710 3.264 ( 15.221 8.788 8.413) 19.486 3.318 ( 2.943 1.699 -8.118) 8.801 3.492 ( 12.940 7.471 -10.120) 18.046 5.689 ( -21.685 -12.520 14.466) 28.918 5.847 ( -27.262 -15.740 3.463) 31.670 7.897 ( 1.699 0.981 0.940) 2.175 7.919 ( 1.763 1.018 -0.922) 2.235 7.982 ( 7.861 4.538 0.814) 9.113 7.992 ( 7.522 4.343 -0.242) 8.689 10.259 ( -5.697 -3.289 0.378) 6.590 10.268 ( -5.495 -3.173 -0.348) 6.355 10.313 ( -1.173 -0.677 0.198) 1.368 10.318 ( -1.227 -0.709 -0.198) 1.431 11.318 ( 0.491 0.283 2.863) 2.918 11.393 ( -1.714 -0.990 -3.378) 3.915 12.243 ( -9.195 -5.309 1.784) 10.766 12.260 ( -8.484 -4.898 -0.045) 9.796 ======================= Grid point 309 (36/66) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 22.884 13.212 16.688) 31.252 1.521 ( 21.057 12.157 21.625) 32.540 1.886 ( 20.204 11.665 -19.339) 30.303 2.069 ( 12.335 7.122 -27.137) 30.648 2.487 ( 41.064 23.708 17.928) 50.693 2.821 ( 27.334 15.781 -5.953) 32.119 3.172 ( 4.731 2.732 12.986) 14.089 3.418 ( 5.836 3.370 -8.605) 10.930 3.671 ( 19.067 11.008 1.885) 22.097 3.815 ( 15.467 8.930 -7.416) 19.338 5.294 ( -11.234 -6.486 8.332) 15.417 5.428 ( -12.708 -7.337 -3.331) 15.048 7.953 ( 3.073 1.774 1.029) 3.695 7.977 ( 3.190 1.842 -1.010) 3.819 8.211 ( 11.694 6.751 0.670) 13.519 8.223 ( 12.299 7.101 -0.354) 14.206 10.085 ( -9.067 -5.235 0.451) 10.479 10.096 ( -9.097 -5.252 -0.437) 10.513 10.273 ( -2.336 -1.349 0.131) 2.700 10.276 ( -2.407 -1.390 -0.131) 2.783 11.335 ( 0.638 0.368 1.053) 1.285 11.364 ( -0.992 -0.573 -1.373) 1.789 11.983 ( -13.776 -7.953 1.008) 15.939 12.003 ( -13.857 -8.000 -0.658) 16.014 ======================= Grid point 310 (37/66) ======================= q-point: ( 0.18 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 20.119 11.616 13.748) 26.995 2.069 ( 25.981 15.000 10.336) 31.730 2.342 ( 18.804 10.856 -19.282) 29.039 2.380 ( 17.348 10.016 -16.988) 26.265 3.313 ( 7.683 4.436 15.239) 17.633 3.347 ( 31.331 18.089 13.305) 38.547 3.544 ( 33.989 19.624 1.297) 39.269 3.583 ( 8.547 4.934 -9.085) 13.414 4.078 ( 15.435 8.912 -2.165) 17.954 4.214 ( 20.033 11.566 -8.111) 24.513 5.174 ( -1.049 -0.606 2.734) 2.991 5.213 ( -4.991 -2.882 -0.129) 5.765 8.034 ( 3.903 2.253 1.155) 4.653 8.061 ( 4.040 2.333 -1.135) 4.802 8.499 ( 13.131 7.581 1.150) 15.206 8.525 ( 13.599 7.851 -1.059) 15.739 9.865 ( -9.884 -5.707 0.452) 11.422 9.875 ( -9.750 -5.629 -0.440) 11.267 10.207 ( -3.426 -1.978 0.113) 3.958 10.210 ( -3.368 -1.945 -0.112) 3.891 11.334 ( -1.168 -0.674 0.183) 1.361 11.340 ( -1.060 -0.612 -0.311) 1.262 11.618 ( -17.891 -10.329 0.852) 20.676 11.637 ( -17.875 -10.320 -0.748) 20.654 ======================= Grid point 311 (38/66) ======================= q-point: ( 0.24 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 15.255 8.808 11.941) 21.281 2.661 ( 25.436 14.686 7.662) 30.354 2.714 ( 13.484 7.785 -18.692) 24.327 2.883 ( 25.883 14.944 -11.595) 32.058 3.527 ( 10.942 6.318 16.112) 20.475 3.802 ( 10.456 6.037 -9.102) 15.120 3.881 ( 16.477 9.513 13.462) 23.307 4.231 ( 18.497 10.679 -16.889) 27.229 4.423 ( 20.120 11.616 12.294) 26.285 4.699 ( 21.076 12.168 -9.277) 26.045 5.123 ( 1.058 0.611 10.220) 10.292 5.310 ( 9.226 5.327 -5.930) 12.192 8.126 ( 4.112 2.374 1.283) 4.919 8.156 ( 4.234 2.444 -1.262) 5.049 8.791 ( 11.977 6.915 1.384) 13.899 8.822 ( 12.003 6.930 -1.305) 13.921 9.651 ( -8.509 -4.913 0.729) 9.852 9.668 ( -8.156 -4.709 -0.712) 9.445 10.120 ( -4.107 -2.371 0.213) 4.747 10.125 ( -3.986 -2.301 -0.209) 4.608 11.179 ( -19.582 -11.305 0.683) 22.621 11.198 ( -19.336 -11.164 -0.938) 22.347 11.290 ( -3.300 -1.905 0.865) 3.908 11.307 ( -2.586 -1.493 -0.621) 3.050 ======================= Grid point 312 (39/66) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.665 ( 10.337 5.968 10.354) 15.801 2.958 ( 8.198 4.733 -15.763) 18.387 3.235 ( 24.854 14.349 9.807) 30.328 3.498 ( 26.745 15.441 -12.979) 33.499 3.794 ( 11.919 6.882 14.070) 19.682 4.046 ( 10.507 6.066 -8.538) 14.836 4.146 ( 7.702 4.447 9.290) 12.861 4.401 ( 1.614 0.932 -13.481) 13.609 4.871 ( 12.991 7.500 12.047) 19.240 5.110 ( 13.980 8.072 -8.730) 18.353 5.329 ( 17.428 10.062 12.926) 23.918 5.576 ( 13.227 7.636 -8.840) 17.647 8.217 ( 3.754 2.168 1.381) 4.550 8.249 ( 3.835 2.214 -1.361) 4.633 9.026 ( 8.156 4.709 1.219) 9.496 9.054 ( 7.807 4.508 -1.145) 9.088 9.490 ( -5.408 -3.122 0.973) 6.320 9.512 ( -5.337 -3.081 -0.945) 6.234 10.025 ( -4.121 -2.379 0.324) 4.770 10.032 ( -4.023 -2.323 -0.316) 4.656 10.737 ( -18.333 -10.584 0.754) 21.182 10.756 ( -18.388 -10.617 -0.839) 21.250 11.210 ( -3.952 -2.282 1.107) 4.696 11.235 ( -3.775 -2.180 -1.027) 4.479 ======================= Grid point 313 (40/66) ======================= q-point: ( 0.35 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.855 ( 6.416 3.704 9.078) 11.717 3.104 ( 4.872 2.813 -12.801) 13.983 3.781 ( 22.421 12.945 9.811) 27.686 4.046 ( 9.667 5.581 11.590) 16.091 4.051 ( 19.690 11.368 -13.487) 26.435 4.266 ( 8.475 4.893 -7.797) 12.513 4.275 ( 4.997 2.885 3.746) 6.879 4.388 ( -1.437 -0.830 -5.738) 5.973 5.071 ( 6.526 3.768 14.733) 16.548 5.352 ( 7.648 4.416 -10.118) 13.430 5.759 ( 17.387 10.038 5.200) 20.739 5.868 ( 11.513 6.647 -4.108) 13.914 8.294 ( 2.960 1.709 1.436) 3.707 8.328 ( 2.996 1.730 -1.418) 3.739 9.140 ( 1.407 0.813 0.737) 1.784 9.159 ( 1.105 0.638 -0.812) 1.513 9.407 ( -1.922 -1.110 0.839) 2.373 9.425 ( -2.352 -1.358 -0.732) 2.812 9.937 ( -3.417 -1.973 0.399) 3.966 9.947 ( -3.364 -1.942 -0.388) 3.904 10.378 ( -12.359 -7.135 0.722) 14.289 10.395 ( -12.378 -7.147 -0.776) 14.314 11.114 ( -4.225 -2.439 1.143) 5.010 11.141 ( -4.281 -2.472 -1.089) 5.062 ======================= Grid point 314 (41/66) ======================= q-point: ( 0.41 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.966 ( 3.459 1.997 8.288) 9.201 3.189 ( 2.659 1.535 -11.072) 11.490 4.195 ( 9.137 5.275 2.601) 10.866 4.225 ( 5.922 3.419 10.071) 12.173 4.261 ( 2.336 1.349 -2.287) 3.536 4.345 ( 4.778 2.758 6.408) 8.455 4.424 ( 5.250 3.031 -7.239) 9.442 4.551 ( 12.553 7.248 -11.762) 18.667 5.203 ( 5.223 3.015 14.159) 15.389 5.479 ( 3.819 2.205 -10.504) 11.392 6.049 ( 7.135 4.119 3.018) 8.774 6.103 ( 9.551 5.514 -1.608) 11.145 8.350 ( 1.878 1.084 1.455) 2.612 8.384 ( 1.886 1.089 -1.439) 2.611 9.091 ( -4.761 -2.749 1.134) 5.614 9.119 ( -3.721 -2.148 -1.272) 4.481 9.390 ( 0.042 0.024 0.329) 0.332 9.396 ( -0.443 -0.256 -0.200) 0.549 9.873 ( -2.190 -1.264 0.431) 2.565 9.883 ( -2.174 -1.255 -0.419) 2.545 10.188 ( -4.571 -2.639 0.735) 5.329 10.206 ( -4.552 -2.628 -0.778) 5.314 11.026 ( -3.301 -1.906 1.020) 3.946 11.050 ( -3.465 -2.000 -0.974) 4.118 ======================= Grid point 315 (42/66) ======================= q-point: ( 0.47 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.017 ( 1.088 0.628 7.942) 8.040 3.229 ( 0.852 0.492 -10.350) 10.397 4.239 ( -0.410 -0.237 0.908) 1.024 4.253 ( -0.389 -0.225 -0.147) 0.473 4.315 ( 1.953 1.128 9.412) 9.678 4.504 ( 1.744 1.007 -6.963) 7.248 4.558 ( 6.568 3.792 5.453) 9.340 4.740 ( 3.758 2.170 -11.141) 11.956 5.298 ( 2.503 1.445 12.751) 13.075 5.539 ( 1.449 0.836 -9.054) 9.207 6.141 ( 1.672 0.965 5.441) 5.773 6.253 ( 3.286 1.897 -4.274) 5.715 8.379 ( 0.642 0.371 1.457) 1.635 8.413 ( 0.642 0.370 -1.442) 1.621 8.988 ( -2.948 -1.702 2.138) 4.020 9.038 ( -2.350 -1.357 -2.081) 3.419 9.391 ( 0.039 0.022 0.353) 0.356 9.399 ( 0.305 0.176 -0.344) 0.492 9.839 ( -0.743 -0.429 0.438) 0.963 9.849 ( -0.741 -0.428 -0.424) 0.955 10.135 ( -0.766 -0.442 0.747) 1.158 10.153 ( -0.769 -0.444 -0.779) 1.181 10.972 ( -1.256 -0.725 0.881) 1.697 10.993 ( -1.348 -0.778 -0.836) 1.767 ======================= Grid point 325 (43/66) ======================= q-point: ( 0.06 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 14.165 24.535 16.583) 32.827 1.375 ( 10.419 18.046 22.847) 30.922 1.789 ( 12.446 21.557 -14.865) 28.992 1.975 ( 8.747 15.150 -26.333) 31.614 2.230 ( 22.924 39.705 18.705) 49.516 2.653 ( 11.184 19.371 -11.934) 25.352 3.160 ( 3.231 5.597 12.604) 14.164 3.394 ( 3.471 6.013 -7.683) 10.355 3.550 ( 10.666 18.474 3.219) 21.573 3.715 ( 8.090 14.013 -8.169) 18.126 5.374 ( -8.521 -14.758 9.425) 19.474 5.512 ( -8.627 -14.942 -2.512) 17.436 7.938 ( 1.710 2.962 0.822) 3.517 7.957 ( 1.642 2.844 -0.754) 3.369 8.143 ( 6.127 10.612 0.350) 12.258 8.148 ( 6.640 11.500 0.024) 13.280 10.137 ( -4.959 -8.589 0.443) 9.928 10.148 ( -4.967 -8.604 -0.425) 9.944 10.288 ( -1.066 -1.846 0.147) 2.136 10.292 ( -1.115 -1.932 -0.147) 2.235 11.330 ( 0.444 0.769 1.446) 1.697 11.370 ( -0.649 -1.124 -1.867) 2.274 12.063 ( -7.192 -12.456 1.144) 14.429 12.083 ( -7.239 -12.538 -0.589) 14.490 ======================= Grid point 326 (44/66) ======================= q-point: ( 0.12 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 16.825 19.363 10.005) 27.534 1.862 ( 17.686 20.546 10.454) 29.056 2.221 ( 10.115 18.124 -15.290) 25.779 2.285 ( 14.904 18.794 -15.830) 28.740 3.010 ( 25.325 23.679 10.575) 36.248 3.181 ( 21.699 18.234 2.080) 28.419 3.354 ( 10.596 19.048 13.206) 25.485 3.554 ( 5.945 10.320 -5.197) 12.994 3.946 ( 13.539 16.483 -3.961) 21.696 4.029 ( 14.095 12.020 -7.478) 19.976 5.189 ( -2.467 -2.845 5.062) 6.309 5.269 ( -6.613 -7.853 -1.986) 10.457 8.010 ( 2.613 3.849 0.838) 4.727 8.029 ( 3.022 3.475 -0.818) 4.677 8.391 ( 9.767 11.018 0.995) 14.757 8.413 ( 10.269 11.636 -0.871) 15.543 9.940 ( -7.376 -9.053 0.348) 11.683 9.948 ( -7.387 -9.295 -0.334) 11.878 10.240 ( -2.377 -2.026 0.073) 3.124 10.242 ( -2.392 -2.121 -0.074) 3.198 11.338 ( -0.118 -0.215 0.292) 0.381 11.347 ( -0.879 -1.197 -0.448) 1.551 11.758 ( -12.589 -14.556 0.860) 19.264 11.777 ( -12.595 -14.567 -0.731) 19.271 ======================= Grid point 327 (45/66) ======================= q-point: ( 0.18 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 14.051 16.855 6.929) 23.011 2.390 ( 22.094 15.438 0.231) 26.954 2.596 ( 13.270 18.914 -4.508) 23.541 2.766 ( 14.621 24.751 -13.231) 31.645 3.420 ( 11.399 8.489 14.025) 19.968 3.639 ( 16.320 10.653 1.155) 19.523 3.780 ( 8.784 13.261 3.971) 16.394 3.999 ( 25.023 23.677 -2.135) 34.515 4.274 ( 10.961 10.753 -0.432) 15.361 4.470 ( 20.231 14.306 -9.519) 26.543 5.130 ( -2.420 -2.444 6.025) 6.938 5.231 ( 5.401 4.113 -2.550) 7.252 8.100 ( 3.052 4.389 0.995) 5.438 8.124 ( 3.495 4.044 -1.000) 5.438 8.675 ( 10.760 9.833 1.384) 14.642 8.707 ( 10.873 10.082 -1.306) 14.885 9.722 ( -7.512 -8.347 0.436) 11.238 9.732 ( -7.047 -8.460 -0.416) 11.019 10.167 ( -3.641 -2.054 0.112) 4.182 10.170 ( -3.488 -2.069 -0.113) 4.057 11.304 ( -2.483 -2.703 0.291) 3.682 11.314 ( -2.930 -3.226 -0.641) 4.405 11.363 ( -14.510 -14.109 0.930) 20.260 11.380 ( -15.513 -15.057 -0.596) 21.627 ======================= Grid point 328 (46/66) ======================= q-point: ( 0.24 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.612 ( 9.090 14.884 7.613) 19.030 2.837 ( 14.395 8.497 -11.179) 20.109 3.047 ( 16.798 21.165 7.495) 28.041 3.295 ( 18.890 24.292 -12.405) 33.179 3.702 ( 10.068 11.465 14.227) 20.862 3.957 ( 10.267 10.261 -8.039) 16.593 4.042 ( 9.589 6.073 11.011) 15.814 4.363 ( 4.610 3.169 -17.241) 18.126 4.704 ( 18.484 14.501 10.738) 25.831 4.931 ( 17.211 10.877 -8.222) 21.958 5.176 ( 8.687 5.170 14.697) 17.838 5.435 ( 11.092 6.966 -8.677) 15.712 8.197 ( 2.852 4.733 1.150) 5.645 8.224 ( 3.200 4.437 -1.155) 5.591 8.934 ( 9.056 7.263 1.367) 11.689 8.966 ( 8.815 7.159 -1.279) 11.428 9.534 ( -5.451 -6.579 0.751) 8.576 9.551 ( -5.024 -6.737 -0.721) 8.435 10.079 ( -4.325 -1.849 0.226) 4.709 10.084 ( -4.164 -1.855 -0.227) 4.564 10.915 ( -16.932 -15.016 0.753) 22.644 10.934 ( -16.954 -15.056 -0.865) 22.691 11.241 ( -2.955 -3.259 1.014) 4.514 11.263 ( -2.659 -3.039 -0.909) 4.139 ======================= Grid point 329 (47/66) ======================= q-point: ( 0.29 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.859 ( 3.753 13.338 7.534) 15.772 3.077 ( 5.563 7.952 -11.607) 15.130 3.565 ( 19.832 18.131 10.812) 28.965 3.855 ( 19.520 19.528 -14.330) 31.108 3.968 ( 8.066 9.833 12.384) 17.752 4.200 ( 6.683 7.773 -4.668) 11.264 4.231 ( 6.407 6.308 2.576) 9.353 4.395 ( -0.087 -1.089 -9.134) 9.199 4.997 ( 7.091 5.395 13.360) 16.058 5.243 ( 10.404 5.286 -8.493) 14.433 5.534 ( 19.348 9.707 8.553) 23.275 5.715 ( 12.944 5.874 -6.941) 15.819 8.287 ( 2.037 4.979 1.252) 5.523 8.317 ( 2.290 4.688 -1.243) 5.363 9.107 ( 4.427 3.203 0.940) 5.544 9.130 ( 3.957 2.801 -0.941) 4.938 9.414 ( -2.197 -4.329 0.825) 4.924 9.433 ( -2.189 -4.752 -0.752) 5.286 9.988 ( -4.210 -1.352 0.331) 4.434 9.996 ( -4.084 -1.354 -0.329) 4.315 10.509 ( -13.771 -12.050 0.708) 18.313 10.527 ( -13.811 -12.165 -0.772) 18.421 11.148 ( -3.492 -3.906 1.157) 5.366 11.175 ( -3.457 -3.866 -1.095) 5.301 ======================= Grid point 330 (48/66) ======================= q-point: ( 0.35 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.013 ( -0.200 12.012 7.157) 13.984 3.210 ( 1.104 8.038 -9.980) 12.862 4.045 ( 16.208 12.307 7.716) 21.765 4.131 ( 5.996 2.992 7.119) 9.777 4.276 ( 3.265 5.630 -5.894) 8.781 4.323 ( 3.816 5.849 0.716) 7.020 4.391 ( 7.739 7.731 -6.574) 12.762 4.459 ( 5.378 10.052 -5.469) 12.644 5.139 ( 5.458 3.099 14.169) 15.497 5.412 ( 5.949 1.568 -10.071) 11.802 5.908 ( 14.231 4.660 2.813) 15.236 5.961 ( 10.915 2.568 -1.656) 11.335 8.362 ( 0.744 5.200 1.293) 5.410 8.392 ( 0.935 4.872 -1.265) 5.120 9.130 ( -2.529 -2.003 0.640) 3.289 9.147 ( -1.929 -1.872 -0.828) 2.813 9.368 ( 0.586 -2.820 0.510) 2.925 9.378 ( 0.220 -3.337 -0.341) 3.362 9.913 ( -3.355 -0.492 0.407) 3.415 9.923 ( -3.290 -0.476 -0.398) 3.348 10.237 ( -6.626 -6.901 0.687) 9.591 10.254 ( -6.543 -6.977 -0.732) 9.593 11.052 ( -3.064 -3.857 1.096) 5.047 11.077 ( -3.201 -3.929 -1.049) 5.175 ======================= Grid point 331 (49/66) ======================= q-point: ( 0.41 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.096 ( -3.153 10.856 6.891) 13.239 3.281 ( -1.785 7.725 -9.086) 12.059 4.173 ( 2.931 -2.390 3.867) 5.409 4.236 ( -0.476 -3.190 -1.620) 3.609 4.385 ( 3.079 9.436 5.189) 11.200 4.481 ( 5.010 7.591 5.769) 10.770 4.542 ( 1.660 9.284 -4.508) 10.454 4.692 ( 6.440 6.791 -11.303) 14.675 5.252 ( 4.470 1.906 12.815) 13.705 5.496 ( 3.588 -0.423 -9.186) 9.871 6.076 ( 5.548 -1.293 4.087) 7.012 6.157 ( 8.645 -0.253 -2.927) 9.130 8.414 ( -0.924 5.402 1.279) 5.628 8.443 ( -0.744 4.926 -1.208) 5.126 9.024 ( -4.431 -3.874 1.546) 6.085 9.062 ( -3.372 -3.613 -1.648) 5.209 9.361 ( 1.518 -2.969 0.311) 3.349 9.368 ( 1.732 -2.574 -0.248) 3.113 9.866 ( -2.156 0.613 0.446) 2.286 9.877 ( -2.148 0.639 -0.428) 2.282 10.132 ( -0.916 -3.130 0.736) 3.344 10.149 ( -0.872 -3.139 -0.766) 3.347 10.977 ( -1.464 -3.029 0.937) 3.492 10.998 ( -1.618 -3.131 -0.894) 3.636 ======================= Grid point 332 (50/66) ======================= q-point: ( 0.47 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.123 ( -5.571 9.649 6.802) 13.054 3.304 ( -3.974 6.884 -8.828) 11.879 4.186 ( 1.964 -3.402 3.127) 5.021 4.211 ( 1.306 -2.262 0.626) 2.686 4.445 ( -4.738 8.206 4.596) 10.531 4.550 ( -1.399 2.423 -3.526) 4.501 4.638 ( -2.929 5.073 2.271) 6.282 4.775 ( -0.983 1.703 -9.843) 10.038 5.305 ( 0.433 -0.750 12.031) 12.062 5.527 ( 1.138 -1.971 -8.146) 8.458 6.113 ( 2.085 -3.611 5.368) 6.797 6.229 ( 2.459 -4.260 -4.562) 6.709 8.433 ( -2.884 4.995 1.242) 5.900 8.462 ( -2.534 4.388 -1.128) 5.191 8.959 ( 0.688 -1.192 2.076) 2.491 9.008 ( 0.936 -1.622 -2.080) 2.799 9.360 ( 1.762 -3.053 0.488) 3.559 9.371 ( 1.659 -2.874 -0.500) 3.356 9.851 ( -0.901 1.560 0.455) 1.858 9.862 ( -0.914 1.584 -0.433) 1.879 10.113 ( 1.090 -1.889 0.749) 2.306 10.131 ( 1.091 -1.889 -0.773) 2.314 10.948 ( 0.957 -1.658 0.848) 2.093 10.968 ( 0.971 -1.681 -0.805) 2.102 ======================= Grid point 344 (51/66) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.233 ( 13.125 22.733 -0.191) 26.250 2.251 ( 11.170 19.348 0.385) 22.344 2.607 ( 12.663 21.933 0.996) 25.346 2.768 ( 15.346 26.580 -10.136) 32.322 3.342 ( 8.219 14.235 10.694) 19.610 3.540 ( 10.038 17.386 -0.625) 20.086 3.784 ( 6.719 11.638 5.424) 14.492 3.897 ( 17.764 30.769 5.774) 35.995 4.249 ( 6.674 11.559 -6.875) 15.014 4.340 ( 12.377 21.437 -9.367) 26.466 5.142 ( -2.515 -4.356 4.571) 6.797 5.205 ( 2.529 4.381 -0.997) 5.156 8.098 ( 2.874 4.978 0.606) 5.780 8.113 ( 2.853 4.942 -0.637) 5.742 8.629 ( 7.294 12.633 1.406) 14.655 8.662 ( 7.483 12.962 -1.323) 15.025 9.746 ( -5.831 -10.100 0.079) 11.663 9.748 ( -6.014 -10.416 -0.057) 12.027 10.191 ( -1.741 -3.016 0.023) 3.482 10.191 ( -1.677 -2.905 -0.027) 3.354 11.311 ( -1.533 -2.655 0.254) 3.076 11.319 ( -1.203 -2.084 -0.472) 2.452 11.421 ( -10.907 -18.891 0.898) 21.832 11.440 ( -10.980 -19.018 -0.700) 21.971 ======================= Grid point 345 (52/66) ======================= q-point: ( 0.18 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.614 ( 10.067 18.929 0.154) 21.441 2.687 ( 15.388 15.581 -5.667) 22.620 3.048 ( 11.494 24.342 9.481) 28.540 3.290 ( 14.163 27.272 -10.763) 32.561 3.648 ( 11.003 14.188 12.053) 21.625 3.878 ( 11.487 13.838 -2.445) 18.150 3.981 ( 5.598 7.389 6.969) 11.598 4.329 ( 4.793 6.779 -19.053) 20.783 4.569 ( 16.083 20.107 10.266) 27.719 4.774 ( 14.987 15.775 -7.273) 22.943 5.122 ( 2.466 2.247 13.349) 13.760 5.349 ( 6.927 7.346 -7.371) 12.501 8.202 ( 2.927 5.791 0.711) 6.527 8.220 ( 3.301 5.626 -0.767) 6.568 8.872 ( 7.630 9.735 1.487) 12.458 8.907 ( 7.486 9.670 -1.389) 12.308 9.552 ( -5.455 -8.496 0.318) 10.101 9.559 ( -4.942 -8.657 -0.283) 9.972 10.122 ( -2.963 -2.563 0.129) 3.920 10.126 ( -2.849 -2.492 -0.135) 3.788 11.012 ( -13.708 -18.703 0.737) 23.200 11.031 ( -13.712 -18.723 -0.875) 23.223 11.251 ( -2.433 -3.808 0.920) 4.612 11.271 ( -2.117 -3.428 -0.792) 4.106 ======================= Grid point 346 (53/66) ======================= q-point: ( 0.24 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.941 ( 6.182 17.742 1.853) 18.880 3.044 ( 9.952 12.375 -6.852) 17.296 3.485 ( 12.911 22.269 12.742) 28.722 3.792 ( 14.017 24.971 -13.666) 31.730 3.956 ( 7.102 13.034 12.292) 19.272 4.136 ( 8.302 4.515 7.701) 12.191 4.206 ( 8.292 14.444 -8.241) 18.582 4.376 ( 0.514 -1.220 -13.470) 13.535 4.943 ( 7.740 9.375 9.904) 15.681 5.120 ( 10.919 8.130 -5.918) 14.844 5.326 ( 14.673 9.251 12.339) 21.286 5.568 ( 10.289 6.057 -8.791) 14.826 8.310 ( 2.410 6.557 0.921) 7.046 8.332 ( 2.702 6.452 -0.947) 7.058 9.064 ( 5.314 5.469 1.118) 7.706 9.090 ( 4.847 5.018 -1.098) 7.063 9.404 ( -3.024 -6.219 0.525) 6.935 9.416 ( -2.737 -6.639 -0.445) 7.195 10.043 ( -3.632 -1.875 0.242) 4.095 10.048 ( -3.511 -1.813 -0.250) 3.959 10.602 ( -13.134 -16.114 0.687) 20.800 10.619 ( -13.222 -16.293 -0.760) 20.997 11.160 ( -3.054 -4.785 1.140) 5.790 11.187 ( -2.945 -4.659 -1.071) 5.615 ======================= Grid point 347 (54/66) ======================= q-point: ( 0.29 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.169 ( 0.434 17.337 3.214) 17.638 3.279 ( 3.547 12.277 -6.254) 14.227 3.920 ( 14.256 16.487 11.195) 24.503 4.094 ( 2.934 4.726 5.583) 7.881 4.248 ( 8.038 10.155 -11.874) 17.571 4.306 ( 4.841 6.845 -7.040) 10.947 4.374 ( 5.336 9.808 4.489) 12.034 4.498 ( 5.205 13.448 -4.759) 15.185 5.094 ( 3.960 4.729 12.268) 13.732 5.319 ( 6.715 2.464 -7.760) 10.554 5.686 ( 16.256 5.385 5.020) 17.846 5.794 ( 10.673 1.921 -4.116) 11.599 8.411 ( 1.288 7.323 1.075) 7.513 8.436 ( 1.403 7.316 -1.045) 7.522 9.140 ( -0.061 -0.144 0.383) 0.414 9.152 ( -0.265 -0.701 -0.619) 0.972 9.325 ( -0.214 -4.580 0.477) 4.609 9.334 ( -0.260 -5.025 -0.248) 5.038 9.967 ( -3.406 -0.800 0.353) 3.516 9.976 ( -3.305 -0.739 -0.357) 3.405 10.277 ( -8.309 -11.056 0.560) 13.842 10.290 ( -8.254 -11.310 -0.608) 14.014 11.058 ( -2.971 -5.154 1.155) 6.060 11.084 ( -3.050 -5.188 -1.105) 6.119 ======================= Grid point 348 (55/66) ======================= q-point: ( 0.35 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.306 ( -4.040 16.889 3.964) 17.813 3.418 ( -1.486 12.694 -5.716) 14.001 4.118 ( 2.079 -0.488 3.582) 4.170 4.209 ( -0.354 -3.416 -4.274) 5.483 4.333 ( 10.444 10.401 9.251) 17.402 4.527 ( 3.431 6.574 -0.911) 7.471 4.616 ( 3.753 15.806 -3.932) 16.714 4.706 ( 3.404 14.221 -6.430) 15.974 5.201 ( 3.920 3.505 11.519) 12.663 5.418 ( 4.415 -0.731 -7.972) 9.142 5.936 ( 8.899 -1.594 1.904) 9.239 5.971 ( 11.098 -1.615 -1.019) 11.261 8.496 ( -0.269 8.134 1.128) 8.216 8.522 ( -0.416 8.145 -1.006) 8.218 9.062 ( -4.810 -4.720 0.858) 6.794 9.085 ( -3.942 -4.255 -1.143) 5.912 9.293 ( 1.529 -4.825 0.432) 5.080 9.301 ( 1.638 -4.337 -0.279) 4.645 9.915 ( -2.533 0.639 0.439) 2.649 9.925 ( -2.487 0.681 -0.426) 2.613 10.109 ( -1.888 -6.065 0.655) 6.386 10.124 ( -1.679 -6.069 -0.673) 6.333 10.966 ( -1.830 -4.711 1.011) 5.154 10.989 ( -2.011 -4.841 -0.971) 5.331 ======================= Grid point 349 (56/66) ======================= q-point: ( 0.41 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.370 ( -7.415 16.007 4.215) 18.137 3.483 ( -5.214 12.272 -5.543) 14.440 4.132 ( 1.408 -1.676 2.621) 3.415 4.164 ( 0.396 -3.739 0.101) 3.761 4.542 ( 3.751 5.434 1.069) 6.689 4.592 ( -1.221 3.127 -1.306) 3.602 4.773 ( -1.739 13.012 1.089) 13.173 4.849 ( -1.972 10.293 -6.282) 12.219 5.280 ( 1.971 0.956 10.343) 10.573 5.467 ( 3.049 -2.241 -6.630) 7.634 6.009 ( 4.659 -5.015 3.749) 7.805 6.095 ( 6.959 -5.734 -3.541) 9.688 8.558 ( -2.658 8.914 0.884) 9.344 8.575 ( -3.123 8.139 -0.497) 8.732 8.945 ( -2.141 -3.809 1.304) 4.559 8.981 ( -1.623 -4.461 -1.638) 5.022 9.279 ( 2.580 -5.080 0.652) 5.734 9.295 ( 2.596 -4.654 -0.645) 5.368 9.892 ( -1.667 1.858 0.476) 2.542 9.903 ( -1.664 1.870 -0.440) 2.542 10.062 ( 1.358 -3.971 0.756) 4.264 10.080 ( 1.392 -3.941 -0.761) 4.249 10.910 ( 0.333 -3.545 0.839) 3.658 10.930 ( 0.247 -3.672 -0.803) 3.767 ======================= Grid point 362 (57/66) ======================= q-point: ( 0.18 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.978 ( 10.041 17.391 -2.014) 20.182 3.009 ( 9.546 16.535 -4.223) 19.554 3.505 ( 12.345 21.382 14.259) 28.511 3.811 ( 14.153 24.513 -12.521) 30.951 3.965 ( 10.004 17.327 11.119) 22.890 4.068 ( 2.533 4.387 10.212) 11.399 4.206 ( 9.531 16.508 -9.284) 21.203 4.365 ( -0.747 -1.294 -16.171) 16.240 4.921 ( 7.564 13.102 7.985) 17.106 5.060 ( 7.191 12.456 -4.384) 15.036 5.244 ( 6.105 10.574 14.074) 18.632 5.506 ( 4.744 8.217 -9.235) 13.240 8.323 ( 3.661 6.341 0.783) 7.363 8.342 ( 3.826 6.627 -0.833) 7.697 9.044 ( 4.122 7.140 1.206) 8.332 9.072 ( 3.809 6.597 -1.183) 7.709 9.400 ( -3.799 -6.580 0.218) 7.601 9.404 ( -3.880 -6.721 -0.130) 7.762 10.066 ( -1.791 -3.101 0.211) 3.587 10.071 ( -1.722 -2.983 -0.221) 3.452 10.635 ( -10.809 -18.722 0.680) 21.629 10.652 ( -10.921 -18.915 -0.757) 21.855 11.162 ( -2.923 -5.062 1.125) 5.953 11.188 ( -2.815 -4.876 -1.054) 5.728 ======================= Grid point 363 (58/66) ======================= q-point: ( 0.24 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.291 ( 6.164 17.250 -1.270) 18.362 3.315 ( 7.660 14.688 -3.006) 16.836 3.886 ( 9.686 16.727 14.063) 23.904 4.121 ( 0.601 6.245 5.067) 8.065 4.209 ( 7.677 8.176 -8.627) 14.149 4.301 ( 4.368 7.743 -7.488) 11.623 4.371 ( 8.016 13.346 2.698) 15.800 4.531 ( 8.258 16.132 -7.366) 19.562 5.095 ( 3.225 6.842 9.396) 12.062 5.252 ( 5.041 5.250 -4.679) 8.653 5.504 ( 11.256 8.034 7.412) 15.690 5.664 ( 6.605 3.531 -6.279) 9.773 8.449 ( 2.999 7.351 1.115) 8.017 8.475 ( 3.151 7.826 -1.092) 8.507 9.136 ( 1.128 1.508 0.333) 1.912 9.148 ( 0.486 0.454 -0.659) 0.936 9.295 ( -1.937 -4.935 0.327) 5.312 9.299 ( -1.650 -4.980 0.010) 5.246 10.005 ( -2.277 -1.875 0.313) 2.966 10.012 ( -2.193 -1.772 -0.327) 2.838 10.300 ( -8.705 -13.826 0.433) 16.344 10.311 ( -8.874 -14.309 -0.485) 16.845 11.056 ( -3.143 -5.649 1.183) 6.572 11.083 ( -3.166 -5.657 -1.131) 6.581 ======================= Grid point 364 (59/66) ======================= q-point: ( 0.29 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.520 ( 0.362 17.532 0.441) 17.541 3.552 ( 2.618 15.006 -2.355) 15.413 4.085 ( 2.409 1.405 2.827) 3.971 4.185 ( -0.961 -3.407 -5.364) 6.427 4.291 ( 6.653 11.378 11.221) 17.310 4.491 ( 6.386 5.592 -2.557) 8.865 4.711 ( 6.420 18.823 -2.653) 20.064 4.794 ( 4.776 15.385 -5.431) 17.000 5.206 ( 1.880 7.227 7.946) 10.905 5.349 ( 3.146 1.071 -4.812) 5.848 5.744 ( 11.278 0.492 2.495) 11.561 5.793 ( 7.288 -1.685 -1.803) 7.694 8.567 ( 1.721 8.147 1.441) 8.451 8.600 ( 1.645 8.912 -1.338) 9.161 9.092 ( -3.949 -4.469 0.510) 5.986 9.110 ( -3.059 -3.265 -1.017) 4.589 9.228 ( -0.188 -5.268 0.676) 5.314 9.239 ( -0.003 -4.676 -0.283) 4.684 9.957 ( -1.924 -0.160 0.400) 1.972 9.967 ( -1.863 -0.109 -0.424) 1.914 10.083 ( -3.695 -8.446 0.425) 9.229 10.093 ( -3.238 -8.459 -0.417) 9.067 10.951 ( -2.448 -5.496 1.076) 6.112 10.976 ( -2.602 -5.643 -1.037) 6.300 ======================= Grid point 365 (60/66) ======================= q-point: ( 0.35 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.652 ( -4.994 17.446 1.577) 18.215 3.698 ( -3.075 15.158 -2.334) 15.642 4.100 ( 0.608 -1.561 1.016) 1.960 4.130 ( -0.506 -3.191 -0.756) 3.318 4.500 ( 5.936 5.291 3.519) 8.696 4.597 ( 2.535 0.780 -2.393) 3.573 4.926 ( 0.874 14.763 1.351) 14.850 5.007 ( 0.610 15.211 -4.412) 15.850 5.290 ( -0.333 5.643 6.096) 8.313 5.394 ( 2.671 -1.333 -3.472) 4.579 5.870 ( 5.771 -4.282 0.948) 7.248 5.897 ( 8.879 -5.633 -1.231) 10.587 8.667 ( 0.354 8.389 1.735) 8.574 8.704 ( -0.368 9.760 -1.421) 9.870 8.958 ( -4.685 -5.208 1.338) 7.132 8.994 ( -5.075 -4.187 -1.729) 6.803 9.185 ( 1.656 -5.868 0.859) 6.157 9.205 ( 1.720 -5.333 -0.788) 5.658 9.936 ( -1.356 1.405 0.444) 2.003 9.947 ( -1.316 1.349 -0.447) 1.937 9.994 ( 0.670 -5.566 0.745) 5.656 10.011 ( 0.875 -5.499 -0.682) 5.610 10.872 ( -0.694 -4.572 0.857) 4.703 10.892 ( -0.870 -4.803 -0.829) 4.951 ======================= Grid point 366 (61/66) ======================= q-point: ( 0.41 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.696 ( -9.275 16.065 1.790) 18.637 3.746 ( -7.920 13.718 -2.528) 16.041 4.095 ( 1.734 -3.004 1.893) 3.952 4.110 ( 0.368 -0.638 0.622) 0.964 4.587 ( 1.153 -1.996 -1.443) 2.720 4.607 ( -0.209 0.363 -3.424) 3.450 5.028 ( -6.964 12.062 3.528) 14.368 5.079 ( -6.246 10.819 -1.659) 12.603 5.306 ( -1.664 2.883 5.977) 6.841 5.416 ( 1.617 -2.801 -3.748) 4.951 5.898 ( 3.324 -5.757 1.417) 6.797 5.945 ( 5.149 -8.918 -2.570) 10.614 8.729 ( -3.716 6.436 1.801) 7.646 8.755 ( -5.586 9.675 -0.245) 11.174 8.894 ( 2.105 -3.643 -0.756) 4.275 8.895 ( 0.138 -0.241 -0.748) 0.798 9.170 ( 3.269 -5.661 0.966) 6.608 9.193 ( 3.071 -5.319 -0.976) 6.219 9.933 ( -1.167 2.022 0.458) 2.380 9.943 ( -1.145 1.983 -0.427) 2.330 9.975 ( 2.696 -4.670 0.818) 5.454 9.994 ( 2.681 -4.644 -0.764) 5.416 10.843 ( 1.810 -3.135 0.717) 3.690 10.859 ( 1.893 -3.279 -0.695) 3.849 ======================= Grid point 381 (62/66) ======================= q-point: ( 0.24 0.24 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.606 ( 8.186 14.179 -1.077) 16.407 3.607 ( 8.258 14.303 -1.179) 16.558 4.069 ( 1.797 3.113 3.094) 4.743 4.177 ( -2.532 -4.385 -5.901) 7.775 4.305 ( 6.634 11.490 10.746) 17.074 4.452 ( 3.553 6.154 0.860) 7.158 4.751 ( 10.707 18.544 -3.709) 21.732 4.829 ( 7.592 13.150 -7.247) 16.825 5.238 ( 4.498 7.791 6.005) 10.816 5.334 ( 1.948 3.373 -2.314) 4.531 5.633 ( 2.952 5.113 3.797) 7.019 5.713 ( 0.987 1.709 -3.119) 3.691 8.593 ( 4.029 6.979 1.644) 8.225 8.631 ( 4.403 7.627 -1.553) 8.942 9.104 ( -2.572 -4.455 0.287) 5.152 9.120 ( -1.668 -2.890 -1.051) 3.499 9.203 ( -2.556 -4.427 0.875) 5.186 9.216 ( -2.192 -3.797 -0.203) 4.389 9.974 ( -0.661 -1.146 0.370) 1.373 9.983 ( -0.631 -1.093 -0.431) 1.334 10.074 ( -5.355 -9.276 0.099) 10.711 10.076 ( -4.976 -8.618 -0.067) 9.952 10.944 ( -3.152 -5.459 1.102) 6.399 10.970 ( -3.251 -5.632 -1.063) 6.589 ======================= Grid point 382 (63/66) ======================= q-point: ( 0.29 0.24 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.843 ( 2.277 14.650 0.754) 14.845 3.854 ( 3.319 15.017 -0.350) 15.384 4.087 ( -1.582 -2.152 -1.151) 2.908 4.111 ( 0.679 -1.146 -3.065) 3.342 4.478 ( 2.060 5.431 6.062) 8.396 4.537 ( 4.294 -0.027 2.086) 4.774 5.022 ( 2.826 11.831 -2.664) 12.452 5.077 ( 7.441 12.546 -5.640) 15.639 5.382 ( -0.331 2.750 2.365) 3.642 5.384 ( 0.862 10.006 1.997) 10.240 5.714 ( 5.595 -3.141 1.291) 6.545 5.748 ( 3.863 -2.137 -1.748) 4.748 8.713 ( 2.168 5.750 2.082) 6.488 8.762 ( 2.378 6.124 -2.069) 6.888 8.999 ( -4.024 -3.408 1.739) 5.553 9.043 ( -3.408 -2.462 -2.064) 4.683 9.122 ( -1.067 -5.263 1.101) 5.481 9.145 ( -0.927 -4.740 -0.831) 4.901 9.937 ( -1.537 -5.760 0.463) 5.980 9.949 ( -1.031 -4.460 -0.581) 4.614 9.968 ( -0.694 -0.576 0.447) 1.006 9.976 ( -0.508 0.316 -0.260) 0.652 10.848 ( -1.955 -4.678 0.882) 5.146 10.869 ( -2.154 -4.982 -0.859) 5.495 ======================= Grid point 383 (64/66) ======================= q-point: ( 0.35 0.24 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.963 ( -3.610 11.631 1.038) 12.222 3.998 ( -4.325 14.384 -1.372) 15.083 4.052 ( 0.491 -0.590 2.798) 2.902 4.117 ( -1.111 1.493 -2.109) 2.813 4.516 ( 2.783 -3.295 1.442) 4.548 4.588 ( 1.936 -1.569 -3.885) 4.616 5.165 ( 2.675 7.839 3.861) 9.139 5.250 ( -1.900 8.900 -0.569) 9.119 5.371 ( -0.393 0.057 2.229) 2.264 5.445 ( -4.935 9.237 -2.151) 10.691 5.764 ( 5.962 -7.146 0.471) 9.318 5.795 ( 3.604 -2.866 -1.872) 4.970 8.770 ( 0.849 0.596 2.182) 2.416 8.814 ( 1.719 -2.131 -1.411) 3.080 8.944 ( -4.230 6.961 1.021) 8.209 8.979 ( -4.562 3.966 -1.815) 6.312 9.071 ( 1.439 -5.260 1.212) 5.586 9.100 ( 1.404 -4.889 -1.209) 5.228 9.884 ( 1.567 -5.251 0.806) 5.538 9.903 ( 1.621 -5.143 -0.812) 5.453 9.969 ( -0.649 1.572 0.447) 1.758 9.978 ( -0.631 1.408 -0.304) 1.572 10.792 ( 0.210 -3.303 0.599) 3.364 10.806 ( 0.123 -3.666 -0.592) 3.716 ======================= Grid point 399 (65/66) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.012 ( -0.898 -1.556 3.549) 3.978 4.064 ( 3.134 5.429 1.229) 6.388 4.145 ( 3.008 5.210 -4.738) 7.658 4.145 ( 6.423 11.126 -2.441) 13.077 4.469 ( -2.024 -3.506 4.028) 5.711 4.545 ( -0.541 -0.937 -1.706) 2.020 5.180 ( 2.732 4.733 1.521) 5.672 5.270 ( 3.992 6.915 -5.070) 9.458 5.430 ( 0.771 1.335 7.552) 7.708 5.558 ( 2.895 5.014 -3.749) 6.898 5.652 ( -0.737 -1.276 3.245) 3.564 5.734 ( 0.523 0.907 -3.520) 3.672 8.764 ( -0.102 -0.176 1.192) 1.209 8.784 ( -1.318 -2.283 -0.412) 2.668 9.021 ( 2.020 3.499 0.567) 4.079 9.032 ( -1.645 -2.849 1.340) 3.553 9.045 ( 1.144 1.982 -1.482) 2.727 9.063 ( -1.717 -2.974 -1.262) 3.659 9.839 ( -2.179 -3.774 0.809) 4.432 9.858 ( -2.095 -3.629 -0.793) 4.264 9.983 ( 0.542 0.938 0.400) 1.155 9.991 ( 0.422 0.730 -0.254) 0.881 10.774 ( -1.535 -2.658 0.547) 3.118 10.787 ( -1.797 -3.113 -0.548) 3.636 ======================= Grid point 400 (66/66) ======================= q-point: ( 0.35 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.992 ( 0.536 -0.928 4.207) 4.342 4.098 ( -0.378 0.655 -4.843) 4.902 4.230 ( -5.220 9.042 2.441) 10.722 4.286 ( -6.299 10.910 -2.221) 12.792 4.418 ( 3.301 -5.718 3.098) 7.294 4.512 ( 3.411 -5.907 -4.856) 8.373 5.226 ( -0.167 0.290 5.342) 5.352 5.343 ( -0.419 0.726 -4.631) 4.706 5.438 ( -3.526 6.106 6.295) 9.452 5.563 ( 0.933 -1.616 -3.686) 4.132 5.679 ( -1.067 1.848 2.112) 3.002 5.752 ( 1.184 -2.051 -3.379) 4.126 8.749 ( 0.521 -0.903 0.820) 1.326 8.759 ( 1.128 -1.954 0.020) 2.256 8.993 ( 1.263 -2.187 1.416) 2.896 9.027 ( 1.181 -2.045 -1.455) 2.774 9.075 ( -2.398 4.153 -0.328) 4.807 9.078 ( -2.125 3.680 -0.527) 4.282 9.799 ( 1.530 -2.650 0.879) 3.184 9.819 ( 1.522 -2.636 -0.825) 3.153 9.995 ( -0.462 0.801 0.247) 0.957 9.999 ( -0.299 0.517 -0.099) 0.605 10.748 ( 0.633 -1.096 0.246) 1.290 10.754 ( 0.872 -1.511 -0.261) 1.764 =================== 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 3/20808 10.0 3020.507 3020.507 660.261 0.000 0.000 -0.000 3/20808 20.0 989.384 989.384 399.895 0.000 -0.000 0.000 3/20808 30.0 360.781 360.781 143.152 0.000 -0.000 0.000 3/20808 40.0 203.144 203.144 75.438 0.000 -0.000 0.000 3/20808 50.0 145.137 145.137 51.174 0.000 -0.000 0.000 3/20808 60.0 113.771 113.771 39.065 0.000 -0.000 0.000 3/20808 70.0 92.970 92.970 31.575 0.000 -0.000 0.000 3/20808 80.0 77.988 77.988 26.394 0.000 -0.000 0.000 3/20808 90.0 66.779 66.779 22.591 0.000 -0.000 0.000 3/20808 100.0 58.182 58.182 19.694 0.000 -0.000 0.000 3/20808 110.0 51.449 51.449 17.426 0.000 -0.000 0.000 3/20808 120.0 46.074 46.074 15.611 0.000 -0.000 0.000 3/20808 130.0 41.706 41.706 14.132 0.000 -0.000 0.000 3/20808 140.0 38.098 38.098 12.905 0.000 -0.000 0.000 3/20808 150.0 35.075 35.075 11.874 0.000 -0.000 0.000 3/20808 160.0 32.507 32.507 10.996 0.000 -0.000 0.000 3/20808 170.0 30.301 30.301 10.241 0.000 -0.000 0.000 3/20808 180.0 28.385 28.385 9.584 0.000 -0.000 0.000 3/20808 190.0 26.706 26.706 9.007 0.000 -0.000 0.000 3/20808 200.0 25.222 25.222 8.498 0.000 -0.000 0.000 3/20808 210.0 23.901 23.901 8.044 0.000 -0.000 0.000 3/20808 220.0 22.716 22.716 7.637 0.000 -0.000 0.000 3/20808 230.0 21.648 21.648 7.271 0.000 -0.000 0.000 3/20808 240.0 20.679 20.679 6.939 0.000 -0.000 0.000 3/20808 250.0 19.797 19.797 6.636 0.000 -0.000 0.000 3/20808 260.0 18.990 18.990 6.360 0.000 -0.000 0.000 3/20808 270.0 18.248 18.248 6.106 0.000 -0.000 0.000 3/20808 280.0 17.563 17.563 5.873 0.000 -0.000 0.000 3/20808 290.0 16.930 16.930 5.656 0.000 -0.000 0.000 3/20808 300.0 16.343 16.343 5.456 0.000 -0.000 0.000 3/20808 310.0 15.795 15.795 5.270 0.000 -0.000 0.000 3/20808 320.0 15.285 15.285 5.096 0.000 -0.000 0.000 3/20808 330.0 14.807 14.807 4.934 0.000 -0.000 0.000 3/20808 340.0 14.359 14.359 4.782 0.000 -0.000 0.000 3/20808 350.0 13.938 13.938 4.639 0.000 -0.000 0.000 3/20808 360.0 13.541 13.541 4.504 0.000 -0.000 0.000 3/20808 370.0 13.167 13.167 4.378 0.000 -0.000 0.000 3/20808 380.0 12.814 12.814 4.258 0.000 -0.000 0.000 3/20808 390.0 12.479 12.479 4.145 0.000 -0.000 0.000 3/20808 400.0 12.162 12.162 4.038 0.000 -0.000 0.000 3/20808 410.0 11.860 11.860 3.936 0.000 -0.000 0.000 3/20808 420.0 11.574 11.574 3.840 0.000 -0.000 0.000 3/20808 430.0 11.301 11.301 3.748 0.000 -0.000 0.000 3/20808 440.0 11.041 11.041 3.660 0.000 -0.000 0.000 3/20808 450.0 10.793 10.793 3.577 0.000 -0.000 0.000 3/20808 460.0 10.556 10.556 3.497 0.000 -0.000 0.000 3/20808 470.0 10.330 10.330 3.421 0.000 -0.000 0.000 3/20808 480.0 10.113 10.113 3.348 0.000 -0.000 0.000 3/20808 490.0 9.905 9.905 3.278 0.000 -0.000 0.000 3/20808 500.0 9.705 9.705 3.212 0.000 -0.000 0.000 3/20808 510.0 9.514 9.514 3.147 0.000 -0.000 0.000 3/20808 520.0 9.330 9.330 3.086 0.000 -0.000 0.000 3/20808 530.0 9.153 9.153 3.026 0.000 -0.000 0.000 3/20808 540.0 8.983 8.983 2.970 0.000 -0.000 0.000 3/20808 550.0 8.819 8.819 2.915 0.000 -0.000 0.000 3/20808 560.0 8.661 8.661 2.862 0.000 -0.000 0.000 3/20808 570.0 8.508 8.508 2.811 0.000 -0.000 0.000 3/20808 580.0 8.361 8.361 2.762 0.000 -0.000 0.000 3/20808 590.0 8.219 8.219 2.714 0.000 -0.000 0.000 3/20808 600.0 8.082 8.082 2.669 0.000 -0.000 0.000 3/20808 610.0 7.949 7.949 2.624 0.000 -0.000 0.000 3/20808 620.0 7.821 7.821 2.581 0.000 -0.000 0.000 3/20808 630.0 7.697 7.697 2.540 0.000 -0.000 0.000 3/20808 640.0 7.576 7.576 2.500 0.000 -0.000 0.000 3/20808 650.0 7.460 7.460 2.461 0.000 -0.000 0.000 3/20808 660.0 7.347 7.347 2.423 0.000 -0.000 0.000 3/20808 670.0 7.237 7.237 2.387 0.000 -0.000 0.000 3/20808 680.0 7.131 7.131 2.351 0.000 -0.000 0.000 3/20808 690.0 7.027 7.027 2.317 0.000 -0.000 0.000 3/20808 700.0 6.927 6.927 2.284 0.000 -0.000 0.000 3/20808 710.0 6.829 6.829 2.251 0.000 -0.000 0.000 3/20808 720.0 6.735 6.735 2.220 0.000 -0.000 0.000 3/20808 730.0 6.643 6.643 2.189 0.000 -0.000 0.000 3/20808 740.0 6.553 6.553 2.159 0.000 -0.000 0.000 3/20808 750.0 6.466 6.466 2.130 0.000 -0.000 0.000 3/20808 760.0 6.381 6.381 2.102 0.000 -0.000 0.000 3/20808 770.0 6.298 6.298 2.075 0.000 -0.000 0.000 3/20808 780.0 6.217 6.217 2.048 0.000 -0.000 0.000 3/20808 790.0 6.139 6.139 2.022 0.000 -0.000 0.000 3/20808 800.0 6.062 6.062 1.997 0.000 -0.000 0.000 3/20808 810.0 5.988 5.988 1.972 0.000 -0.000 0.000 3/20808 820.0 5.915 5.915 1.948 0.000 -0.000 0.000 3/20808 830.0 5.844 5.844 1.924 0.000 -0.000 0.000 3/20808 840.0 5.774 5.774 1.901 0.000 -0.000 0.000 3/20808 850.0 5.707 5.707 1.879 0.000 -0.000 0.000 3/20808 860.0 5.640 5.640 1.857 0.000 -0.000 0.000 3/20808 870.0 5.576 5.576 1.835 0.000 -0.000 0.000 3/20808 880.0 5.512 5.512 1.814 0.000 -0.000 0.000 3/20808 890.0 5.451 5.451 1.794 0.000 -0.000 0.000 3/20808 900.0 5.390 5.390 1.774 0.000 -0.000 0.000 3/20808 910.0 5.331 5.331 1.754 0.000 -0.000 0.000 3/20808 920.0 5.273 5.273 1.735 0.000 -0.000 0.000 3/20808 930.0 5.217 5.217 1.716 0.000 -0.000 0.000 3/20808 940.0 5.162 5.162 1.698 0.000 -0.000 0.000 3/20808 950.0 5.107 5.107 1.680 0.000 -0.000 0.000 3/20808 960.0 5.054 5.054 1.663 0.000 -0.000 0.000 3/20808 970.0 5.003 5.003 1.645 0.000 -0.000 0.000 3/20808 980.0 4.952 4.952 1.629 0.000 -0.000 0.000 3/20808 990.0 4.902 4.902 1.612 0.000 -0.000 0.000 3/20808 1000.0 4.853 4.853 1.596 0.000 -0.000 0.000 3/20808 Thermal conductivity related properties were written into "kappa-m17173.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:38:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|