----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:22:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.767797020000001 2.767797020000001 5.495922420000000 b 2.767797020000001 -2.767797020000001 5.495922420000000 c 2.767797020000001 2.767797020000001 -5.495922420000000 Atomic positions (fractional): *1 Bi 0.25000000000000 0.75000000000000 0.50000000000000 208.980 2 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 *3 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 *5 S 0.99701544621713 0.49701544621713 0.50000000000000 32.065 6 S 0.75298455378287 0.75298455378287 0.00000000000000 32.065 7 S 0.50298455378287 0.00298455378287 0.50000000000000 32.065 8 S 0.24701544621713 0.24701544621713 0.00000000000000 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.535594040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.535594040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.991844840000001 Atomic positions (fractional): *1 Bi 0.50000000000000 0.00000000000000 0.25000000000000 208.980 > 1 2 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 > 2 3 Bi 0.00000000000000 0.50000000000000 0.75000000000000 208.980 > 1 4 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 2 *5 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 3 6 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 4 7 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 3 8 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 4 *9 S 0.00000000000000 0.50000000000000 0.49701544621713 32.065 > 5 10 S 0.50000000000000 0.50000000000000 0.25298455378287 32.065 > 6 11 S 0.00000000000000 0.50000000000000 0.00298455378287 32.065 > 7 12 S 0.00000000000000 0.00000000000000 0.24701544621713 32.065 > 8 13 S 0.50000000000000 0.00000000000000 0.99701544621713 32.065 > 5 14 S 0.00000000000000 0.00000000000000 0.75298455378287 32.065 > 6 15 S 0.50000000000000 0.00000000000000 0.50298455378287 32.065 > 7 16 S 0.50000000000000 0.50000000000000 0.74701544621713 32.065 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.071188080000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.071188080000002 0.000000000000000 c 0.000000000000000 0.000000000000000 21.983689680000001 Atomic positions (fractional): *1 Bi 0.25000000000000 0.00000000000000 0.12500000000000 208.980 > 1 2 Bi 0.75000000000000 0.00000000000000 0.12500000000000 208.980 > 1 3 Bi 0.25000000000000 0.50000000000000 0.12500000000000 208.980 > 1 4 Bi 0.75000000000000 0.50000000000000 0.12500000000000 208.980 > 1 5 Bi 0.25000000000000 0.00000000000000 0.62500000000000 208.980 > 1 6 Bi 0.75000000000000 0.00000000000000 0.62500000000000 208.980 > 1 7 Bi 0.25000000000000 0.50000000000000 0.62500000000000 208.980 > 1 8 Bi 0.75000000000000 0.50000000000000 0.62500000000000 208.980 > 1 9 Bi 0.25000000000000 0.25000000000000 0.00000000000000 208.980 > 2 10 Bi 0.75000000000000 0.25000000000000 0.00000000000000 208.980 > 2 11 Bi 0.25000000000000 0.75000000000000 0.00000000000000 208.980 > 2 12 Bi 0.75000000000000 0.75000000000000 0.00000000000000 208.980 > 2 13 Bi 0.25000000000000 0.25000000000000 0.50000000000000 208.980 > 2 14 Bi 0.75000000000000 0.25000000000000 0.50000000000000 208.980 > 2 15 Bi 0.25000000000000 0.75000000000000 0.50000000000000 208.980 > 2 16 Bi 0.75000000000000 0.75000000000000 0.50000000000000 208.980 > 2 17 Bi 0.00000000000000 0.25000000000000 0.37500000000000 208.980 > 1 18 Bi 0.50000000000000 0.25000000000000 0.37500000000000 208.980 > 1 19 Bi 0.00000000000000 0.75000000000000 0.37500000000000 208.980 > 1 20 Bi 0.50000000000000 0.75000000000000 0.37500000000000 208.980 > 1 21 Bi 0.00000000000000 0.25000000000000 0.87500000000000 208.980 > 1 22 Bi 0.50000000000000 0.25000000000000 0.87500000000000 208.980 > 1 23 Bi 0.00000000000000 0.75000000000000 0.87500000000000 208.980 > 1 24 Bi 0.50000000000000 0.75000000000000 0.87500000000000 208.980 > 1 25 Bi 0.00000000000000 0.00000000000000 0.25000000000000 208.980 > 2 26 Bi 0.50000000000000 0.00000000000000 0.25000000000000 208.980 > 2 27 Bi 0.00000000000000 0.50000000000000 0.25000000000000 208.980 > 2 28 Bi 0.50000000000000 0.50000000000000 0.25000000000000 208.980 > 2 29 Bi 0.00000000000000 0.00000000000000 0.75000000000000 208.980 > 2 30 Bi 0.50000000000000 0.00000000000000 0.75000000000000 208.980 > 2 31 Bi 0.00000000000000 0.50000000000000 0.75000000000000 208.980 > 2 32 Bi 0.50000000000000 0.50000000000000 0.75000000000000 208.980 > 2 *33 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 3 34 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 3 35 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 3 36 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 3 37 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 3 38 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 3 39 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 3 40 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 3 41 Li 0.00000000000000 0.25000000000000 0.12500000000000 6.941 > 4 42 Li 0.50000000000000 0.25000000000000 0.12500000000000 6.941 > 4 43 Li 0.00000000000000 0.75000000000000 0.12500000000000 6.941 > 4 44 Li 0.50000000000000 0.75000000000000 0.12500000000000 6.941 > 4 45 Li 0.00000000000000 0.25000000000000 0.62500000000000 6.941 > 4 46 Li 0.50000000000000 0.25000000000000 0.62500000000000 6.941 > 4 47 Li 0.00000000000000 0.75000000000000 0.62500000000000 6.941 > 4 48 Li 0.50000000000000 0.75000000000000 0.62500000000000 6.941 > 4 49 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 3 50 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 3 51 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 3 52 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 3 53 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 3 54 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 3 55 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 3 56 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 3 57 Li 0.25000000000000 0.00000000000000 0.37500000000000 6.941 > 4 58 Li 0.75000000000000 0.00000000000000 0.37500000000000 6.941 > 4 59 Li 0.25000000000000 0.50000000000000 0.37500000000000 6.941 > 4 60 Li 0.75000000000000 0.50000000000000 0.37500000000000 6.941 > 4 61 Li 0.25000000000000 0.00000000000000 0.87500000000000 6.941 > 4 62 Li 0.75000000000000 0.00000000000000 0.87500000000000 6.941 > 4 63 Li 0.25000000000000 0.50000000000000 0.87500000000000 6.941 > 4 64 Li 0.75000000000000 0.50000000000000 0.87500000000000 6.941 > 4 *65 S 0.00000000000000 0.25000000000000 0.24850772310857 32.065 > 5 66 S 0.50000000000000 0.25000000000000 0.24850772310857 32.065 > 5 67 S 0.00000000000000 0.75000000000000 0.24850772310857 32.065 > 5 68 S 0.50000000000000 0.75000000000000 0.24850772310857 32.065 > 5 69 S 0.00000000000000 0.25000000000000 0.74850772310857 32.065 > 5 70 S 0.50000000000000 0.25000000000000 0.74850772310857 32.065 > 5 71 S 0.00000000000000 0.75000000000000 0.74850772310857 32.065 > 5 72 S 0.50000000000000 0.75000000000000 0.74850772310857 32.065 > 5 73 S 0.25000000000000 0.25000000000000 0.12649227689143 32.065 > 6 74 S 0.75000000000000 0.25000000000000 0.12649227689143 32.065 > 6 75 S 0.25000000000000 0.75000000000000 0.12649227689143 32.065 > 6 76 S 0.75000000000000 0.75000000000000 0.12649227689143 32.065 > 6 77 S 0.25000000000000 0.25000000000000 0.62649227689143 32.065 > 6 78 S 0.75000000000000 0.25000000000000 0.62649227689143 32.065 > 6 79 S 0.25000000000000 0.75000000000000 0.62649227689143 32.065 > 6 80 S 0.75000000000000 0.75000000000000 0.62649227689143 32.065 > 6 81 S 0.00000000000000 0.25000000000000 0.00149227689143 32.065 > 7 82 S 0.50000000000000 0.25000000000000 0.00149227689143 32.065 > 7 83 S 0.00000000000000 0.75000000000000 0.00149227689143 32.065 > 7 84 S 0.50000000000000 0.75000000000000 0.00149227689143 32.065 > 7 85 S 0.00000000000000 0.25000000000000 0.50149227689143 32.065 > 7 86 S 0.50000000000000 0.25000000000000 0.50149227689143 32.065 > 7 87 S 0.00000000000000 0.75000000000000 0.50149227689143 32.065 > 7 88 S 0.50000000000000 0.75000000000000 0.50149227689143 32.065 > 7 89 S 0.00000000000000 0.00000000000000 0.12350772310857 32.065 > 8 90 S 0.50000000000000 0.00000000000000 0.12350772310857 32.065 > 8 91 S 0.00000000000000 0.50000000000000 0.12350772310857 32.065 > 8 92 S 0.50000000000000 0.50000000000000 0.12350772310857 32.065 > 8 93 S 0.00000000000000 0.00000000000000 0.62350772310857 32.065 > 8 94 S 0.50000000000000 0.00000000000000 0.62350772310857 32.065 > 8 95 S 0.00000000000000 0.50000000000000 0.62350772310857 32.065 > 8 96 S 0.50000000000000 0.50000000000000 0.62350772310857 32.065 > 8 97 S 0.25000000000000 0.00000000000000 0.49850772310857 32.065 > 5 98 S 0.75000000000000 0.00000000000000 0.49850772310857 32.065 > 5 99 S 0.25000000000000 0.50000000000000 0.49850772310857 32.065 > 5 100 S 0.75000000000000 0.50000000000000 0.49850772310857 32.065 > 5 101 S 0.25000000000000 0.00000000000000 0.99850772310857 32.065 > 5 102 S 0.75000000000000 0.00000000000000 0.99850772310857 32.065 > 5 103 S 0.25000000000000 0.50000000000000 0.99850772310857 32.065 > 5 104 S 0.75000000000000 0.50000000000000 0.99850772310857 32.065 > 5 105 S 0.00000000000000 0.00000000000000 0.37649227689143 32.065 > 6 106 S 0.50000000000000 0.00000000000000 0.37649227689143 32.065 > 6 107 S 0.00000000000000 0.50000000000000 0.37649227689143 32.065 > 6 108 S 0.50000000000000 0.50000000000000 0.37649227689143 32.065 > 6 109 S 0.00000000000000 0.00000000000000 0.87649227689143 32.065 > 6 110 S 0.50000000000000 0.00000000000000 0.87649227689143 32.065 > 6 111 S 0.00000000000000 0.50000000000000 0.87649227689143 32.065 > 6 112 S 0.50000000000000 0.50000000000000 0.87649227689143 32.065 > 6 113 S 0.25000000000000 0.00000000000000 0.25149227689143 32.065 > 7 114 S 0.75000000000000 0.00000000000000 0.25149227689143 32.065 > 7 115 S 0.25000000000000 0.50000000000000 0.25149227689143 32.065 > 7 116 S 0.75000000000000 0.50000000000000 0.25149227689143 32.065 > 7 117 S 0.25000000000000 0.00000000000000 0.75149227689143 32.065 > 7 118 S 0.75000000000000 0.00000000000000 0.75149227689143 32.065 > 7 119 S 0.25000000000000 0.50000000000000 0.75149227689143 32.065 > 7 120 S 0.75000000000000 0.50000000000000 0.75149227689143 32.065 > 7 121 S 0.25000000000000 0.25000000000000 0.37350772310857 32.065 > 8 122 S 0.75000000000000 0.25000000000000 0.37350772310857 32.065 > 8 123 S 0.25000000000000 0.75000000000000 0.37350772310857 32.065 > 8 124 S 0.75000000000000 0.75000000000000 0.37350772310857 32.065 > 8 125 S 0.25000000000000 0.25000000000000 0.87350772310857 32.065 > 8 126 S 0.75000000000000 0.25000000000000 0.87350772310857 32.065 > 8 127 S 0.25000000000000 0.75000000000000 0.87350772310857 32.065 > 8 128 S 0.75000000000000 0.75000000000000 0.87350772310857 32.065 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 29.5376823 0.0000000 0.0000000 0.0000000 29.5376823 0.0000000 0.0000000 0.0000000 10.5095044 -------------------------- Born effective charges -------------------------- 1 Bi 9.2064854 0.0000000 0.0000000 0.0000000 9.2064854 0.0000000 0.0000000 0.0000000 5.1369072 2 Bi 9.2064854 0.0000000 0.0000000 0.0000000 9.2064854 0.0000000 0.0000000 0.0000000 5.1369072 3 Li 1.5036655 0.0000000 0.0000000 0.0000000 1.5036655 0.0000000 0.0000000 0.0000000 1.7997140 4 Li 1.5036655 0.0000000 0.0000000 0.0000000 1.5036655 0.0000000 0.0000000 0.0000000 1.7997140 5 S -0.7483081 0.0000000 0.0000000 0.0000000 -9.9618427 0.0000000 0.0000000 0.0000000 -3.4683106 6 S -0.7483081 0.0000000 0.0000000 0.0000000 -9.9618427 0.0000000 0.0000000 0.0000000 -3.4683106 7 S -9.9618427 0.0000000 0.0000000 0.0000000 -0.7483081 0.0000000 0.0000000 0.0000000 -3.4683106 8 S -9.9618427 0.0000000 0.0000000 0.0000000 -0.7483081 0.0000000 0.0000000 0.0000000 -3.4683106 ---------------------------------------------------------------------------- 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: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 389 Number of blocks in projector: 405 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 97 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 20 Use standard eigh solver. Tree of FC basis block matrices: - (389, 382), data: False |-- (20, 20), data: True |-- (96, 96), data: True |-- (97, 94), data: True |-- (176, 172), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.322 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.352 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 389 Number of blocks in projector: 405 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 97 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 20 Use standard eigh solver. Tree of FC basis block matrices: - (389, 382), data: False |-- (20, 20), data: True |-- (96, 96), data: True |-- (97, 94), data: True |-- (176, 172), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:22:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:22:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.767797020000001 2.767797020000001 5.495922420000000 b 2.767797020000001 -2.767797020000001 5.495922420000000 c 2.767797020000001 2.767797020000001 -5.495922420000000 Atomic positions (fractional): 1 Bi 0.25000000000000 0.75000000000000 0.50000000000000 208.980 2 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 3 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 5 S 0.99701544621713 0.49701544621713 0.50000000000000 32.065 6 S 0.75298455378287 0.75298455378287 0.00000000000000 32.065 7 S 0.50298455378287 0.00298455378287 0.50000000000000 32.065 8 S 0.24701544621713 0.24701544621713 0.00000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.071188080000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.071188080000002 0.000000000000000 c 0.000000000000000 0.000000000000000 21.983689680000001 Atomic positions (fractional): 1 Bi 0.25000000000000 0.00000000000000 0.12500000000000 208.980 > 1 2 Bi 0.75000000000000 0.00000000000000 0.12500000000000 208.980 > 1 3 Bi 0.25000000000000 0.50000000000000 0.12500000000000 208.980 > 1 4 Bi 0.75000000000000 0.50000000000000 0.12500000000000 208.980 > 1 5 Bi 0.25000000000000 0.00000000000000 0.62500000000000 208.980 > 1 6 Bi 0.75000000000000 0.00000000000000 0.62500000000000 208.980 > 1 7 Bi 0.25000000000000 0.50000000000000 0.62500000000000 208.980 > 1 8 Bi 0.75000000000000 0.50000000000000 0.62500000000000 208.980 > 1 9 Bi 0.25000000000000 0.25000000000000 0.00000000000000 208.980 > 9 10 Bi 0.75000000000000 0.25000000000000 0.00000000000000 208.980 > 9 11 Bi 0.25000000000000 0.75000000000000 0.00000000000000 208.980 > 9 12 Bi 0.75000000000000 0.75000000000000 0.00000000000000 208.980 > 9 13 Bi 0.25000000000000 0.25000000000000 0.50000000000000 208.980 > 9 14 Bi 0.75000000000000 0.25000000000000 0.50000000000000 208.980 > 9 15 Bi 0.25000000000000 0.75000000000000 0.50000000000000 208.980 > 9 16 Bi 0.75000000000000 0.75000000000000 0.50000000000000 208.980 > 9 17 Bi 0.00000000000000 0.25000000000000 0.37500000000000 208.980 > 1 18 Bi 0.50000000000000 0.25000000000000 0.37500000000000 208.980 > 1 19 Bi 0.00000000000000 0.75000000000000 0.37500000000000 208.980 > 1 20 Bi 0.50000000000000 0.75000000000000 0.37500000000000 208.980 > 1 21 Bi 0.00000000000000 0.25000000000000 0.87500000000000 208.980 > 1 22 Bi 0.50000000000000 0.25000000000000 0.87500000000000 208.980 > 1 23 Bi 0.00000000000000 0.75000000000000 0.87500000000000 208.980 > 1 24 Bi 0.50000000000000 0.75000000000000 0.87500000000000 208.980 > 1 25 Bi 0.00000000000000 0.00000000000000 0.25000000000000 208.980 > 9 26 Bi 0.50000000000000 0.00000000000000 0.25000000000000 208.980 > 9 27 Bi 0.00000000000000 0.50000000000000 0.25000000000000 208.980 > 9 28 Bi 0.50000000000000 0.50000000000000 0.25000000000000 208.980 > 9 29 Bi 0.00000000000000 0.00000000000000 0.75000000000000 208.980 > 9 30 Bi 0.50000000000000 0.00000000000000 0.75000000000000 208.980 > 9 31 Bi 0.00000000000000 0.50000000000000 0.75000000000000 208.980 > 9 32 Bi 0.50000000000000 0.50000000000000 0.75000000000000 208.980 > 9 33 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 33 34 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 33 35 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 33 36 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 33 37 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 33 38 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 33 39 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 33 40 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 33 41 Li 0.00000000000000 0.25000000000000 0.12500000000000 6.941 > 41 42 Li 0.50000000000000 0.25000000000000 0.12500000000000 6.941 > 41 43 Li 0.00000000000000 0.75000000000000 0.12500000000000 6.941 > 41 44 Li 0.50000000000000 0.75000000000000 0.12500000000000 6.941 > 41 45 Li 0.00000000000000 0.25000000000000 0.62500000000000 6.941 > 41 46 Li 0.50000000000000 0.25000000000000 0.62500000000000 6.941 > 41 47 Li 0.00000000000000 0.75000000000000 0.62500000000000 6.941 > 41 48 Li 0.50000000000000 0.75000000000000 0.62500000000000 6.941 > 41 49 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 33 50 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 33 51 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 33 52 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 33 53 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 33 54 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 33 55 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 33 56 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 33 57 Li 0.25000000000000 0.00000000000000 0.37500000000000 6.941 > 41 58 Li 0.75000000000000 0.00000000000000 0.37500000000000 6.941 > 41 59 Li 0.25000000000000 0.50000000000000 0.37500000000000 6.941 > 41 60 Li 0.75000000000000 0.50000000000000 0.37500000000000 6.941 > 41 61 Li 0.25000000000000 0.00000000000000 0.87500000000000 6.941 > 41 62 Li 0.75000000000000 0.00000000000000 0.87500000000000 6.941 > 41 63 Li 0.25000000000000 0.50000000000000 0.87500000000000 6.941 > 41 64 Li 0.75000000000000 0.50000000000000 0.87500000000000 6.941 > 41 65 S 0.00000000000000 0.25000000000000 0.24850772310857 32.065 > 65 66 S 0.50000000000000 0.25000000000000 0.24850772310857 32.065 > 65 67 S 0.00000000000000 0.75000000000000 0.24850772310857 32.065 > 65 68 S 0.50000000000000 0.75000000000000 0.24850772310857 32.065 > 65 69 S 0.00000000000000 0.25000000000000 0.74850772310857 32.065 > 65 70 S 0.50000000000000 0.25000000000000 0.74850772310857 32.065 > 65 71 S 0.00000000000000 0.75000000000000 0.74850772310857 32.065 > 65 72 S 0.50000000000000 0.75000000000000 0.74850772310857 32.065 > 65 73 S 0.25000000000000 0.25000000000000 0.12649227689143 32.065 > 73 74 S 0.75000000000000 0.25000000000000 0.12649227689143 32.065 > 73 75 S 0.25000000000000 0.75000000000000 0.12649227689143 32.065 > 73 76 S 0.75000000000000 0.75000000000000 0.12649227689143 32.065 > 73 77 S 0.25000000000000 0.25000000000000 0.62649227689143 32.065 > 73 78 S 0.75000000000000 0.25000000000000 0.62649227689143 32.065 > 73 79 S 0.25000000000000 0.75000000000000 0.62649227689143 32.065 > 73 80 S 0.75000000000000 0.75000000000000 0.62649227689143 32.065 > 73 81 S 0.00000000000000 0.25000000000000 0.00149227689143 32.065 > 81 82 S 0.50000000000000 0.25000000000000 0.00149227689143 32.065 > 81 83 S 0.00000000000000 0.75000000000000 0.00149227689143 32.065 > 81 84 S 0.50000000000000 0.75000000000000 0.00149227689143 32.065 > 81 85 S 0.00000000000000 0.25000000000000 0.50149227689143 32.065 > 81 86 S 0.50000000000000 0.25000000000000 0.50149227689143 32.065 > 81 87 S 0.00000000000000 0.75000000000000 0.50149227689143 32.065 > 81 88 S 0.50000000000000 0.75000000000000 0.50149227689143 32.065 > 81 89 S 0.00000000000000 0.00000000000000 0.12350772310857 32.065 > 89 90 S 0.50000000000000 0.00000000000000 0.12350772310857 32.065 > 89 91 S 0.00000000000000 0.50000000000000 0.12350772310857 32.065 > 89 92 S 0.50000000000000 0.50000000000000 0.12350772310857 32.065 > 89 93 S 0.00000000000000 0.00000000000000 0.62350772310857 32.065 > 89 94 S 0.50000000000000 0.00000000000000 0.62350772310857 32.065 > 89 95 S 0.00000000000000 0.50000000000000 0.62350772310857 32.065 > 89 96 S 0.50000000000000 0.50000000000000 0.62350772310857 32.065 > 89 97 S 0.25000000000000 0.00000000000000 0.49850772310857 32.065 > 65 98 S 0.75000000000000 0.00000000000000 0.49850772310857 32.065 > 65 99 S 0.25000000000000 0.50000000000000 0.49850772310857 32.065 > 65 100 S 0.75000000000000 0.50000000000000 0.49850772310857 32.065 > 65 101 S 0.25000000000000 0.00000000000000 0.99850772310857 32.065 > 65 102 S 0.75000000000000 0.00000000000000 0.99850772310857 32.065 > 65 103 S 0.25000000000000 0.50000000000000 0.99850772310857 32.065 > 65 104 S 0.75000000000000 0.50000000000000 0.99850772310857 32.065 > 65 105 S 0.00000000000000 0.00000000000000 0.37649227689143 32.065 > 73 106 S 0.50000000000000 0.00000000000000 0.37649227689143 32.065 > 73 107 S 0.00000000000000 0.50000000000000 0.37649227689143 32.065 > 73 108 S 0.50000000000000 0.50000000000000 0.37649227689143 32.065 > 73 109 S 0.00000000000000 0.00000000000000 0.87649227689143 32.065 > 73 110 S 0.50000000000000 0.00000000000000 0.87649227689143 32.065 > 73 111 S 0.00000000000000 0.50000000000000 0.87649227689143 32.065 > 73 112 S 0.50000000000000 0.50000000000000 0.87649227689143 32.065 > 73 113 S 0.25000000000000 0.00000000000000 0.25149227689143 32.065 > 81 114 S 0.75000000000000 0.00000000000000 0.25149227689143 32.065 > 81 115 S 0.25000000000000 0.50000000000000 0.25149227689143 32.065 > 81 116 S 0.75000000000000 0.50000000000000 0.25149227689143 32.065 > 81 117 S 0.25000000000000 0.00000000000000 0.75149227689143 32.065 > 81 118 S 0.75000000000000 0.00000000000000 0.75149227689143 32.065 > 81 119 S 0.25000000000000 0.50000000000000 0.75149227689143 32.065 > 81 120 S 0.75000000000000 0.50000000000000 0.75149227689143 32.065 > 81 121 S 0.25000000000000 0.25000000000000 0.37350772310857 32.065 > 89 122 S 0.75000000000000 0.25000000000000 0.37350772310857 32.065 > 89 123 S 0.25000000000000 0.75000000000000 0.37350772310857 32.065 > 89 124 S 0.75000000000000 0.75000000000000 0.37350772310857 32.065 > 89 125 S 0.25000000000000 0.25000000000000 0.87350772310857 32.065 > 89 126 S 0.75000000000000 0.25000000000000 0.87350772310857 32.065 > 89 127 S 0.25000000000000 0.75000000000000 0.87350772310857 32.065 > 89 128 S 0.75000000000000 0.75000000000000 0.87350772310857 32.065 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 29.5376823 0.0000000 0.0000000 0.0000000 29.5376823 0.0000000 0.0000000 0.0000000 10.5095044 -------------------------- Born effective charges -------------------------- 1 Bi 9.2064854 0.0000000 0.0000000 0.0000000 9.2064854 0.0000000 0.0000000 0.0000000 5.1369072 2 Bi 9.2064854 0.0000000 0.0000000 0.0000000 9.2064854 0.0000000 0.0000000 0.0000000 5.1369072 3 Li 1.5036655 0.0000000 0.0000000 0.0000000 1.5036655 0.0000000 0.0000000 0.0000000 1.7997140 4 Li 1.5036655 0.0000000 0.0000000 0.0000000 1.5036655 0.0000000 0.0000000 0.0000000 1.7997140 5 S -0.7483081 0.0000000 0.0000000 0.0000000 -9.9618427 0.0000000 0.0000000 0.0000000 -3.4683106 6 S -0.7483081 0.0000000 0.0000000 0.0000000 -9.9618427 0.0000000 0.0000000 0.0000000 -3.4683106 7 S -9.9618427 0.0000000 0.0000000 0.0000000 -0.7483081 0.0000000 0.0000000 0.0000000 -3.4683106 8 S -9.9618427 0.0000000 0.0000000 0.0000000 -0.7483081 0.0000000 0.0000000 0.0000000 -3.4683106 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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: -0.00000006 (yzy) -0.00000006 (yzy) -0.00000006 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:22:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:22:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.767797020000001 2.767797020000001 5.495922420000000 b 2.767797020000001 -2.767797020000001 5.495922420000000 c 2.767797020000001 2.767797020000001 -5.495922420000000 Atomic positions (fractional): 1 Bi 0.25000000000000 0.75000000000000 0.50000000000000 208.980 2 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 3 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 5 S 0.99701544621713 0.49701544621713 0.50000000000000 32.065 6 S 0.75298455378287 0.75298455378287 0.00000000000000 32.065 7 S 0.50298455378287 0.00298455378287 0.50000000000000 32.065 8 S 0.24701544621713 0.24701544621713 0.00000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.071188080000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.071188080000002 0.000000000000000 c 0.000000000000000 0.000000000000000 21.983689680000001 Atomic positions (fractional): 1 Bi 0.25000000000000 0.00000000000000 0.12500000000000 208.980 > 1 2 Bi 0.75000000000000 0.00000000000000 0.12500000000000 208.980 > 1 3 Bi 0.25000000000000 0.50000000000000 0.12500000000000 208.980 > 1 4 Bi 0.75000000000000 0.50000000000000 0.12500000000000 208.980 > 1 5 Bi 0.25000000000000 0.00000000000000 0.62500000000000 208.980 > 1 6 Bi 0.75000000000000 0.00000000000000 0.62500000000000 208.980 > 1 7 Bi 0.25000000000000 0.50000000000000 0.62500000000000 208.980 > 1 8 Bi 0.75000000000000 0.50000000000000 0.62500000000000 208.980 > 1 9 Bi 0.25000000000000 0.25000000000000 0.00000000000000 208.980 > 9 10 Bi 0.75000000000000 0.25000000000000 0.00000000000000 208.980 > 9 11 Bi 0.25000000000000 0.75000000000000 0.00000000000000 208.980 > 9 12 Bi 0.75000000000000 0.75000000000000 0.00000000000000 208.980 > 9 13 Bi 0.25000000000000 0.25000000000000 0.50000000000000 208.980 > 9 14 Bi 0.75000000000000 0.25000000000000 0.50000000000000 208.980 > 9 15 Bi 0.25000000000000 0.75000000000000 0.50000000000000 208.980 > 9 16 Bi 0.75000000000000 0.75000000000000 0.50000000000000 208.980 > 9 17 Bi 0.00000000000000 0.25000000000000 0.37500000000000 208.980 > 1 18 Bi 0.50000000000000 0.25000000000000 0.37500000000000 208.980 > 1 19 Bi 0.00000000000000 0.75000000000000 0.37500000000000 208.980 > 1 20 Bi 0.50000000000000 0.75000000000000 0.37500000000000 208.980 > 1 21 Bi 0.00000000000000 0.25000000000000 0.87500000000000 208.980 > 1 22 Bi 0.50000000000000 0.25000000000000 0.87500000000000 208.980 > 1 23 Bi 0.00000000000000 0.75000000000000 0.87500000000000 208.980 > 1 24 Bi 0.50000000000000 0.75000000000000 0.87500000000000 208.980 > 1 25 Bi 0.00000000000000 0.00000000000000 0.25000000000000 208.980 > 9 26 Bi 0.50000000000000 0.00000000000000 0.25000000000000 208.980 > 9 27 Bi 0.00000000000000 0.50000000000000 0.25000000000000 208.980 > 9 28 Bi 0.50000000000000 0.50000000000000 0.25000000000000 208.980 > 9 29 Bi 0.00000000000000 0.00000000000000 0.75000000000000 208.980 > 9 30 Bi 0.50000000000000 0.00000000000000 0.75000000000000 208.980 > 9 31 Bi 0.00000000000000 0.50000000000000 0.75000000000000 208.980 > 9 32 Bi 0.50000000000000 0.50000000000000 0.75000000000000 208.980 > 9 33 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 33 34 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 33 35 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 33 36 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 33 37 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 33 38 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 33 39 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 33 40 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 33 41 Li 0.00000000000000 0.25000000000000 0.12500000000000 6.941 > 41 42 Li 0.50000000000000 0.25000000000000 0.12500000000000 6.941 > 41 43 Li 0.00000000000000 0.75000000000000 0.12500000000000 6.941 > 41 44 Li 0.50000000000000 0.75000000000000 0.12500000000000 6.941 > 41 45 Li 0.00000000000000 0.25000000000000 0.62500000000000 6.941 > 41 46 Li 0.50000000000000 0.25000000000000 0.62500000000000 6.941 > 41 47 Li 0.00000000000000 0.75000000000000 0.62500000000000 6.941 > 41 48 Li 0.50000000000000 0.75000000000000 0.62500000000000 6.941 > 41 49 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 33 50 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 33 51 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 33 52 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 33 53 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 33 54 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 33 55 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 33 56 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 33 57 Li 0.25000000000000 0.00000000000000 0.37500000000000 6.941 > 41 58 Li 0.75000000000000 0.00000000000000 0.37500000000000 6.941 > 41 59 Li 0.25000000000000 0.50000000000000 0.37500000000000 6.941 > 41 60 Li 0.75000000000000 0.50000000000000 0.37500000000000 6.941 > 41 61 Li 0.25000000000000 0.00000000000000 0.87500000000000 6.941 > 41 62 Li 0.75000000000000 0.00000000000000 0.87500000000000 6.941 > 41 63 Li 0.25000000000000 0.50000000000000 0.87500000000000 6.941 > 41 64 Li 0.75000000000000 0.50000000000000 0.87500000000000 6.941 > 41 65 S 0.00000000000000 0.25000000000000 0.24850772310857 32.065 > 65 66 S 0.50000000000000 0.25000000000000 0.24850772310857 32.065 > 65 67 S 0.00000000000000 0.75000000000000 0.24850772310857 32.065 > 65 68 S 0.50000000000000 0.75000000000000 0.24850772310857 32.065 > 65 69 S 0.00000000000000 0.25000000000000 0.74850772310857 32.065 > 65 70 S 0.50000000000000 0.25000000000000 0.74850772310857 32.065 > 65 71 S 0.00000000000000 0.75000000000000 0.74850772310857 32.065 > 65 72 S 0.50000000000000 0.75000000000000 0.74850772310857 32.065 > 65 73 S 0.25000000000000 0.25000000000000 0.12649227689143 32.065 > 73 74 S 0.75000000000000 0.25000000000000 0.12649227689143 32.065 > 73 75 S 0.25000000000000 0.75000000000000 0.12649227689143 32.065 > 73 76 S 0.75000000000000 0.75000000000000 0.12649227689143 32.065 > 73 77 S 0.25000000000000 0.25000000000000 0.62649227689143 32.065 > 73 78 S 0.75000000000000 0.25000000000000 0.62649227689143 32.065 > 73 79 S 0.25000000000000 0.75000000000000 0.62649227689143 32.065 > 73 80 S 0.75000000000000 0.75000000000000 0.62649227689143 32.065 > 73 81 S 0.00000000000000 0.25000000000000 0.00149227689143 32.065 > 81 82 S 0.50000000000000 0.25000000000000 0.00149227689143 32.065 > 81 83 S 0.00000000000000 0.75000000000000 0.00149227689143 32.065 > 81 84 S 0.50000000000000 0.75000000000000 0.00149227689143 32.065 > 81 85 S 0.00000000000000 0.25000000000000 0.50149227689143 32.065 > 81 86 S 0.50000000000000 0.25000000000000 0.50149227689143 32.065 > 81 87 S 0.00000000000000 0.75000000000000 0.50149227689143 32.065 > 81 88 S 0.50000000000000 0.75000000000000 0.50149227689143 32.065 > 81 89 S 0.00000000000000 0.00000000000000 0.12350772310857 32.065 > 89 90 S 0.50000000000000 0.00000000000000 0.12350772310857 32.065 > 89 91 S 0.00000000000000 0.50000000000000 0.12350772310857 32.065 > 89 92 S 0.50000000000000 0.50000000000000 0.12350772310857 32.065 > 89 93 S 0.00000000000000 0.00000000000000 0.62350772310857 32.065 > 89 94 S 0.50000000000000 0.00000000000000 0.62350772310857 32.065 > 89 95 S 0.00000000000000 0.50000000000000 0.62350772310857 32.065 > 89 96 S 0.50000000000000 0.50000000000000 0.62350772310857 32.065 > 89 97 S 0.25000000000000 0.00000000000000 0.49850772310857 32.065 > 65 98 S 0.75000000000000 0.00000000000000 0.49850772310857 32.065 > 65 99 S 0.25000000000000 0.50000000000000 0.49850772310857 32.065 > 65 100 S 0.75000000000000 0.50000000000000 0.49850772310857 32.065 > 65 101 S 0.25000000000000 0.00000000000000 0.99850772310857 32.065 > 65 102 S 0.75000000000000 0.00000000000000 0.99850772310857 32.065 > 65 103 S 0.25000000000000 0.50000000000000 0.99850772310857 32.065 > 65 104 S 0.75000000000000 0.50000000000000 0.99850772310857 32.065 > 65 105 S 0.00000000000000 0.00000000000000 0.37649227689143 32.065 > 73 106 S 0.50000000000000 0.00000000000000 0.37649227689143 32.065 > 73 107 S 0.00000000000000 0.50000000000000 0.37649227689143 32.065 > 73 108 S 0.50000000000000 0.50000000000000 0.37649227689143 32.065 > 73 109 S 0.00000000000000 0.00000000000000 0.87649227689143 32.065 > 73 110 S 0.50000000000000 0.00000000000000 0.87649227689143 32.065 > 73 111 S 0.00000000000000 0.50000000000000 0.87649227689143 32.065 > 73 112 S 0.50000000000000 0.50000000000000 0.87649227689143 32.065 > 73 113 S 0.25000000000000 0.00000000000000 0.25149227689143 32.065 > 81 114 S 0.75000000000000 0.00000000000000 0.25149227689143 32.065 > 81 115 S 0.25000000000000 0.50000000000000 0.25149227689143 32.065 > 81 116 S 0.75000000000000 0.50000000000000 0.25149227689143 32.065 > 81 117 S 0.25000000000000 0.00000000000000 0.75149227689143 32.065 > 81 118 S 0.75000000000000 0.00000000000000 0.75149227689143 32.065 > 81 119 S 0.25000000000000 0.50000000000000 0.75149227689143 32.065 > 81 120 S 0.75000000000000 0.50000000000000 0.75149227689143 32.065 > 81 121 S 0.25000000000000 0.25000000000000 0.37350772310857 32.065 > 89 122 S 0.75000000000000 0.25000000000000 0.37350772310857 32.065 > 89 123 S 0.25000000000000 0.75000000000000 0.37350772310857 32.065 > 89 124 S 0.75000000000000 0.75000000000000 0.37350772310857 32.065 > 89 125 S 0.25000000000000 0.25000000000000 0.87350772310857 32.065 > 89 126 S 0.75000000000000 0.25000000000000 0.87350772310857 32.065 > 89 127 S 0.25000000000000 0.75000000000000 0.87350772310857 32.065 > 89 128 S 0.75000000000000 0.75000000000000 0.87350772310857 32.065 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 29.5376823 0.0000000 0.0000000 0.0000000 29.5376823 0.0000000 0.0000000 0.0000000 10.5095044 -------------------------- Born effective charges -------------------------- 1 Bi 9.2064854 0.0000000 0.0000000 0.0000000 9.2064854 0.0000000 0.0000000 0.0000000 5.1369072 2 Bi 9.2064854 0.0000000 0.0000000 0.0000000 9.2064854 0.0000000 0.0000000 0.0000000 5.1369072 3 Li 1.5036655 0.0000000 0.0000000 0.0000000 1.5036655 0.0000000 0.0000000 0.0000000 1.7997140 4 Li 1.5036655 0.0000000 0.0000000 0.0000000 1.5036655 0.0000000 0.0000000 0.0000000 1.7997140 5 S -0.7483081 0.0000000 0.0000000 0.0000000 -9.9618427 0.0000000 0.0000000 0.0000000 -3.4683106 6 S -0.7483081 0.0000000 0.0000000 0.0000000 -9.9618427 0.0000000 0.0000000 0.0000000 -3.4683106 7 S -9.9618427 0.0000000 0.0000000 0.0000000 -0.7483081 0.0000000 0.0000000 0.0000000 -3.4683106 8 S -9.9618427 0.0000000 0.0000000 0.0000000 -0.7483081 0.0000000 0.0000000 0.0000000 -3.4683106 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000006 (yzy) -0.00000006 (yzy) -0.00000006 (yyz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 90 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.75, Number of G-points: 297, Lambda: 0.38 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 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 1.277 ( 0.000 0.000 0.000) 0.000 1.277 ( 0.000 -0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 -0.000 -0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 -0.000) 0.000 3.878 ( 0.000 0.000 0.000) 0.000 4.559 ( -0.000 0.000 -0.000) 0.000 4.559 ( -0.000 0.000 0.000) 0.000 4.765 ( 0.000 0.000 0.000) 0.000 4.765 ( 0.000 -0.000 -0.000) 0.000 4.846 ( 0.000 0.000 0.000) 0.000 5.359 ( -0.000 0.000 0.000) 0.000 5.359 ( 0.000 0.000 0.000) 0.000 5.840 ( 0.000 -0.000 0.000) 0.000 6.628 ( 0.000 0.000 0.000) 0.000 6.690 ( 0.000 0.000 -0.000) 0.000 6.808 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 14.830 14.830 0.000) 20.973 0.879 ( 16.474 16.474 0.000) 23.297 1.173 ( 25.992 25.992 0.000) 36.758 1.504 ( 7.452 7.452 0.000) 10.538 1.690 ( 14.886 14.886 0.000) 21.052 1.719 ( 14.572 14.572 0.000) 20.609 2.408 ( -2.519 -2.519 0.000) 3.562 2.874 ( 13.065 13.065 0.000) 18.476 2.966 ( -3.080 -3.080 0.000) 4.356 3.222 ( 8.536 8.536 0.000) 12.071 3.691 ( 18.855 18.855 0.000) 26.665 3.830 ( -0.658 -0.658 0.000) 0.930 4.269 ( 9.360 9.360 0.000) 13.237 4.632 ( -2.247 -2.247 0.000) 3.178 4.766 ( 9.920 9.920 0.000) 14.028 4.825 ( 10.572 10.572 0.000) 14.951 5.119 ( 8.986 8.986 0.000) 12.708 5.669 ( 15.257 15.257 0.000) 21.577 5.823 ( 21.111 21.111 0.000) 29.855 6.025 ( 8.819 8.819 0.000) 12.471 6.694 ( 3.819 3.819 0.000) 5.401 6.786 ( 4.630 4.630 0.000) 6.547 6.875 ( 2.806 2.806 0.000) 3.968 8.871 ( -3.799 -3.799 0.000) 5.373 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 10.067 10.067 0.000) 14.237 1.421 ( 10.682 10.682 0.000) 15.107 1.902 ( 11.566 11.566 0.000) 16.356 2.013 ( 15.788 15.788 0.000) 22.327 2.022 ( 0.956 0.956 0.000) 1.352 2.271 ( 11.663 11.663 0.000) 16.494 2.370 ( 1.261 1.261 0.000) 1.783 2.724 ( -9.145 -9.145 0.000) 12.933 3.416 ( 12.096 12.096 0.000) 17.106 3.577 ( 8.282 8.282 0.000) 11.713 3.901 ( 4.329 4.329 0.000) 6.121 4.595 ( 2.147 2.147 0.000) 3.037 4.735 ( 25.430 25.430 0.000) 35.964 4.870 ( 19.608 19.608 0.000) 27.730 5.217 ( 7.642 7.642 0.000) 10.807 5.301 ( 15.611 15.611 0.000) 22.077 5.564 ( 15.505 15.505 0.000) 21.928 6.468 ( 17.206 17.206 0.000) 24.333 6.533 ( 20.911 20.911 0.000) 29.572 6.637 ( 11.029 11.029 0.000) 15.598 6.955 ( 8.753 8.753 0.000) 12.379 6.973 ( 1.441 1.441 0.000) 2.038 7.193 ( 20.554 20.554 0.000) 29.068 8.746 ( -1.274 -1.274 0.000) 1.802 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 6.429 6.429 0.000) 9.092 1.656 ( -0.318 -0.318 0.000) 0.450 1.922 ( -2.957 -2.957 0.000) 4.182 2.250 ( -12.511 -12.511 0.000) 17.693 2.359 ( 9.169 9.169 0.000) 12.968 2.487 ( 8.624 8.624 0.000) 12.196 2.518 ( 5.398 5.398 0.000) 7.634 2.633 ( 6.481 6.481 0.000) 9.166 3.792 ( 6.544 6.544 0.000) 9.254 3.845 ( 4.810 4.810 0.000) 6.802 4.152 ( 7.464 7.464 0.000) 10.556 4.636 ( 0.526 0.526 0.000) 0.745 5.352 ( 6.074 6.074 0.000) 8.590 5.410 ( 2.315 2.315 0.000) 3.274 5.658 ( 17.100 17.100 0.000) 24.183 5.895 ( 12.275 12.275 0.000) 17.359 6.572 ( 29.812 29.812 0.000) 42.161 6.798 ( 1.019 1.019 0.000) 1.441 6.973 ( -1.169 -1.169 0.000) 1.653 7.040 ( 12.899 12.899 0.000) 18.242 7.323 ( 8.503 8.503 0.000) 12.025 7.434 ( 18.955 18.955 0.000) 26.807 8.160 ( 22.494 22.494 0.000) 31.812 8.812 ( 4.161 4.161 0.000) 5.884 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( -1.541 -1.541 0.000) 2.179 1.641 ( -1.538 -1.538 0.000) 2.175 1.794 ( -4.445 -4.445 0.000) 6.286 1.848 ( -2.022 -2.022 0.000) 2.860 2.657 ( 4.474 4.474 0.000) 6.327 2.698 ( 2.348 2.348 0.000) 3.321 2.739 ( 3.938 3.938 0.000) 5.569 2.793 ( 1.359 1.359 0.000) 1.922 3.954 ( 1.845 1.845 0.000) 2.609 3.963 ( 1.252 1.252 0.000) 1.770 4.436 ( 6.010 6.010 0.000) 8.500 4.605 ( -2.375 -2.375 0.000) 3.358 5.454 ( 0.469 0.469 0.000) 0.663 5.460 ( 0.540 0.540 0.000) 0.764 6.123 ( 5.995 5.995 0.000) 8.479 6.192 ( 2.387 2.387 0.000) 3.376 6.852 ( 1.985 1.985 0.000) 2.807 6.920 ( -1.275 -1.275 0.000) 1.803 7.444 ( 6.451 6.451 0.000) 9.123 7.495 ( 7.808 7.808 0.000) 11.042 7.621 ( 11.619 11.619 0.000) 16.432 7.888 ( 2.449 2.449 0.000) 3.463 8.830 ( 10.055 10.055 0.000) 14.220 8.973 ( 1.930 1.930 0.000) 2.730 ======================= Grid point 9 (6/90) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( -0.000 9.857 4.573) 10.866 0.910 ( -0.000 15.823 3.721) 16.254 1.443 ( -0.000 5.087 -1.573) 5.325 1.829 ( -0.000 21.765 2.655) 21.926 1.886 ( -0.000 19.459 8.352) 21.176 2.000 ( -0.000 23.500 -1.505) 23.548 2.363 ( 0.000 2.295 -2.728) 3.565 2.759 ( 0.000 16.364 -20.304) 26.078 3.092 ( 0.000 1.713 -5.077) 5.358 3.113 ( -0.000 4.086 -1.750) 4.445 3.378 ( -0.000 1.750 2.089) 2.725 4.230 ( -0.000 10.146 24.366) 26.393 4.616 ( -0.000 12.492 -3.642) 13.012 4.661 ( -0.000 4.806 -1.909) 5.171 4.705 ( 0.000 -0.819 -2.887) 3.001 4.860 ( -0.000 19.472 -3.542) 19.792 5.231 ( -0.000 15.874 6.698) 17.229 5.297 ( -0.000 -4.431 3.372) 5.568 6.044 ( 0.000 13.282 -7.357) 15.184 6.520 ( 0.000 21.634 -9.465) 23.614 6.684 ( -0.000 13.264 -1.256) 13.323 6.958 ( -0.000 13.190 -4.407) 13.907 7.103 ( -0.000 22.924 9.090) 24.661 9.058 ( -0.000 1.912 2.516) 3.160 ======================= Grid point 10 (7/90) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 16.825 6.654 0.099) 18.093 1.246 ( 8.977 8.596 2.701) 12.719 1.719 ( 15.183 4.406 -1.317) 15.864 2.046 ( 2.528 4.673 -3.748) 6.502 2.236 ( -6.244 8.736 2.203) 10.962 2.442 ( -0.102 17.406 1.417) 17.464 2.563 ( 3.052 9.212 1.067) 9.763 2.849 ( -12.749 -3.196 -3.071) 13.497 3.101 ( 5.233 9.388 -21.848) 24.348 3.437 ( 9.492 6.106 -6.490) 13.019 3.995 ( 51.782 5.787 2.742) 52.176 4.369 ( -1.687 8.437 22.395) 23.991 4.623 ( -0.402 2.763 -0.600) 2.856 4.971 ( 14.033 4.581 -2.694) 15.006 5.038 ( 19.798 2.460 -5.790) 20.774 5.350 ( 10.893 16.521 8.202) 21.421 5.582 ( 17.165 8.709 10.398) 21.877 5.681 ( 31.911 1.397 7.045) 32.710 6.366 ( 8.979 7.831 -2.048) 12.088 6.732 ( 7.144 2.110 -6.143) 9.655 6.904 ( -0.260 6.826 -5.022) 8.478 7.190 ( -1.935 9.180 -0.822) 9.418 7.854 ( 1.697 38.772 3.514) 38.968 9.002 ( -7.702 3.758 2.462) 8.917 ======================= Grid point 11 (8/90) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 6.369 4.547 0.675) 7.855 1.618 ( 12.255 0.658 2.289) 12.485 2.005 ( -6.427 2.070 -5.355) 8.618 2.193 ( 8.450 -0.321 -2.383) 8.786 2.226 ( 9.178 1.975 1.966) 9.592 2.430 ( -14.883 -4.395 0.913) 15.545 2.661 ( 0.511 4.909 -1.347) 5.116 2.753 ( -1.296 5.247 1.466) 5.599 3.352 ( 8.077 1.964 -23.748) 25.161 3.640 ( 3.399 1.392 -12.073) 12.619 4.514 ( 5.294 3.147 18.801) 19.784 4.732 ( 3.385 3.971 9.176) 10.556 5.114 ( 23.060 4.589 -1.294) 23.548 5.228 ( 7.962 -1.230 -4.583) 9.269 5.637 ( 41.985 2.998 6.834) 42.643 5.894 ( 19.055 5.163 12.756) 23.505 6.104 ( 28.895 2.691 16.376) 33.322 6.554 ( 28.065 -2.093 0.703) 28.152 6.661 ( 28.696 -2.057 -0.553) 28.775 6.848 ( 6.068 -3.664 -3.723) 8.007 7.091 ( 9.347 4.883 -6.614) 12.448 7.280 ( 2.792 0.843 -2.559) 3.879 8.489 ( 3.158 17.433 0.920) 17.741 8.967 ( -3.332 3.220 2.261) 5.156 ======================= Grid point 12 (9/90) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 4.688 0.578 0.855) 4.800 1.693 ( -1.270 0.004 1.926) 2.307 1.848 ( -6.680 1.803 -2.577) 7.383 1.959 ( -15.502 0.880 0.339) 15.531 2.499 ( 13.403 -1.479 0.223) 13.487 2.533 ( 11.584 0.449 -0.782) 11.619 2.680 ( 2.002 -5.308 -1.247) 5.809 2.760 ( 0.755 -3.763 1.098) 3.992 3.495 ( 6.572 -2.592 -23.910) 24.932 3.669 ( 1.746 -2.267 -17.291) 17.526 4.646 ( 6.053 -2.332 16.363) 17.602 4.854 ( 1.508 2.290 18.094) 18.300 5.286 ( 5.774 -5.200 -4.198) 8.832 5.329 ( 6.495 -3.850 -0.803) 7.593 6.154 ( 12.665 -3.897 21.582) 25.325 6.209 ( 11.020 -4.751 18.288) 21.874 6.666 ( 10.121 -6.480 -1.412) 12.101 6.753 ( 9.381 -8.277 -1.022) 12.552 7.075 ( 38.743 -2.195 -3.420) 38.955 7.211 ( 17.729 -4.838 -4.242) 18.861 7.316 ( 8.057 -7.029 -5.358) 11.960 7.508 ( 23.655 -10.273 0.255) 25.791 8.694 ( 8.746 -5.453 -2.402) 10.583 8.932 ( 0.610 -4.587 3.660) 5.900 ======================= Grid point 17 (10/90) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( -12.002 12.002 2.547) 17.163 0.915 ( -15.140 15.140 3.153) 21.642 1.309 ( -22.184 22.184 11.956) 33.574 1.526 ( -8.648 8.648 3.027) 12.599 1.614 ( -12.672 12.672 -5.872) 18.858 1.797 ( -13.360 13.360 6.770) 20.071 2.410 ( 1.698 -1.698 -1.071) 2.629 2.570 ( -13.627 13.627 -23.231) 30.184 2.968 ( 2.427 -2.427 -1.316) 3.676 3.181 ( -7.202 7.202 -3.973) 10.933 3.737 ( -19.526 19.526 4.737) 28.018 3.987 ( -12.836 12.836 9.817) 20.637 4.307 ( -2.963 2.963 5.094) 6.596 4.550 ( 1.462 -1.462 -6.473) 6.795 4.765 ( -8.289 8.289 -0.794) 11.749 4.787 ( -10.295 10.295 -3.934) 15.082 5.119 ( -11.087 11.087 0.697) 15.696 5.658 ( -14.712 14.712 -0.989) 20.830 5.844 ( -20.188 20.188 1.961) 28.618 5.901 ( -10.746 10.746 -12.252) 19.521 6.648 ( -4.930 4.930 -5.107) 8.643 6.813 ( -2.700 2.700 -7.435) 8.359 6.905 ( -3.996 3.996 10.688) 12.090 8.931 ( 4.752 -4.752 4.974) 8.361 ======================= Grid point 18 (11/90) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -0.000 1.984 1.466) 2.467 1.452 ( -0.000 5.158 4.649) 6.944 1.576 ( 0.000 1.593 -0.692) 1.737 1.999 ( 0.000 1.421 -4.261) 4.492 2.456 ( 0.000 2.326 -6.559) 6.959 2.635 ( 0.000 -1.333 -8.817) 8.917 2.651 ( -0.000 8.150 4.371) 9.249 2.843 ( -0.000 7.075 6.307) 9.478 3.146 ( 0.000 -0.554 -2.605) 2.663 3.269 ( 0.000 4.728 -6.312) 7.887 3.483 ( -0.000 0.960 1.408) 1.704 4.564 ( 0.000 -1.423 -1.789) 2.285 4.796 ( -0.000 2.338 4.689) 5.240 4.865 ( -0.000 2.822 -0.776) 2.926 4.913 ( -0.000 3.406 3.960) 5.223 5.176 ( -0.000 -2.200 1.728) 2.797 5.462 ( -0.000 2.463 1.518) 2.893 6.269 ( -0.000 15.466 26.612) 30.780 6.443 ( -0.000 3.991 4.896) 6.316 6.574 ( 0.000 1.077 -7.022) 7.104 6.893 ( 0.000 1.988 -3.609) 4.121 7.128 ( 0.000 -3.179 -16.236) 16.544 8.467 ( -0.000 16.090 1.634) 16.173 9.132 ( -0.000 -0.874 1.973) 2.158 ======================= Grid point 19 (12/90) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 19.879 -2.017 1.593) 20.044 1.462 ( 1.299 -2.038 0.834) 2.556 1.793 ( 14.962 -0.091 -1.542) 15.041 1.977 ( 3.422 -5.779 0.010) 6.717 2.341 ( -9.894 -0.878 -4.928) 11.088 2.566 ( -3.380 -0.356 -2.677) 4.326 2.740 ( -4.378 -2.849 2.595) 5.833 2.854 ( 2.820 -3.098 -0.547) 4.225 2.965 ( -10.186 -3.191 -8.019) 13.351 3.414 ( 6.769 -3.955 -2.245) 8.155 4.179 ( 60.815 -0.736 -1.105) 60.829 4.646 ( 0.067 -3.147 4.209) 5.255 4.729 ( 12.305 0.689 0.175) 12.325 4.976 ( 4.677 -1.633 1.327) 5.129 5.055 ( 12.015 -4.333 2.761) 13.067 5.589 ( 30.892 -4.283 2.807) 31.313 5.715 ( 28.702 2.912 1.358) 28.882 6.426 ( 3.692 -6.290 15.255) 16.909 6.478 ( 3.920 -4.353 17.778) 18.718 6.570 ( 4.031 -3.625 -0.650) 5.460 6.841 ( 3.407 -13.057 -3.623) 13.972 6.965 ( 1.531 -9.459 -5.966) 11.287 8.513 ( 0.506 -11.786 -2.905) 12.149 9.092 ( -3.273 -0.505 2.462) 4.127 ======================= Grid point 20 (13/90) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 7.154 -7.668 -2.451) 10.770 1.520 ( 11.448 -6.717 4.982) 14.177 2.003 ( 8.608 -3.493 -3.339) 9.872 2.055 ( 7.527 0.696 -0.401) 7.570 2.185 ( 3.664 -4.527 0.639) 5.859 2.486 ( -7.138 -0.167 2.433) 7.543 2.511 ( 0.781 -5.292 1.592) 5.581 2.622 ( -4.727 -10.063 -3.442) 11.638 2.946 ( 7.902 -5.242 -9.946) 13.742 3.371 ( 1.744 -5.520 -2.863) 6.458 4.622 ( 6.826 -5.819 5.690) 10.622 4.917 ( 9.213 -4.091 -2.500) 10.386 4.942 ( 12.820 -7.949 -0.802) 15.106 5.066 ( 9.002 -6.632 2.912) 11.554 5.620 ( 55.638 -9.157 -1.535) 56.408 6.032 ( 27.561 -9.486 4.156) 29.442 6.277 ( 13.057 -18.646 16.499) 28.114 6.348 ( 9.952 -14.163 13.877) 22.186 6.537 ( 20.103 -5.119 0.120) 20.745 6.583 ( 20.016 -17.948 -1.049) 26.905 6.594 ( 9.202 -11.836 10.681) 18.408 6.867 ( 9.467 -12.991 0.819) 16.095 8.133 ( 5.131 -24.972 -9.069) 27.059 8.936 ( -4.251 -4.871 2.384) 6.891 ======================= Grid point 24 (14/90) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( -6.576 16.791 1.999) 18.144 1.311 ( -8.367 6.457 3.801) 11.232 1.712 ( -3.779 14.960 1.076) 15.468 1.936 ( -6.619 3.840 -7.751) 10.892 2.256 ( -4.969 -5.665 0.172) 7.537 2.518 ( -15.693 -2.237 3.844) 16.311 2.565 ( -6.144 0.146 1.429) 6.310 2.741 ( -3.476 8.530 -6.514) 11.281 2.854 ( -5.958 -13.235 -4.746) 15.270 3.331 ( -6.199 6.860 -4.233) 10.169 4.060 ( -4.778 53.655 4.009) 54.016 4.598 ( -4.751 -1.032 0.686) 4.910 4.668 ( -4.681 4.766 6.869) 9.582 4.924 ( -3.291 12.713 -2.242) 13.322 4.971 ( -8.293 12.520 -2.055) 15.157 5.475 ( -10.826 21.846 3.667) 24.656 5.707 ( -0.491 32.220 5.406) 32.675 5.939 ( -23.395 12.177 16.208) 30.957 6.318 ( -14.218 6.295 -1.768) 15.649 6.560 ( -4.568 6.564 -12.112) 14.514 6.800 ( -7.759 1.025 -7.488) 10.831 7.034 ( -9.330 -2.038 -16.980) 19.482 7.942 ( -34.331 1.191 6.154) 34.898 9.055 ( -3.196 -6.845 2.381) 7.921 ======================= Grid point 25 (15/90) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -10.573 10.573 4.493) 15.612 1.449 ( -10.649 10.649 -2.176) 15.217 1.884 ( -7.858 7.858 -4.239) 11.893 1.945 ( -11.586 11.586 1.153) 16.426 2.143 ( -0.203 0.203 0.882) 0.927 2.226 ( -10.930 10.930 7.787) 17.308 2.440 ( -5.067 5.067 -3.699) 8.064 2.655 ( 2.338 -2.338 -4.678) 5.729 2.811 ( -4.526 4.526 -6.479) 9.107 3.305 ( -3.833 3.833 -5.523) 7.739 4.542 ( -5.484 5.484 -0.722) 7.790 4.622 ( -6.668 6.668 14.833) 17.577 4.809 ( -12.228 12.228 -2.434) 17.464 4.844 ( -18.678 18.678 2.929) 26.576 5.250 ( -24.031 24.031 0.917) 33.998 5.471 ( -25.401 25.401 8.051) 36.813 5.822 ( -17.914 17.914 9.795) 27.162 6.198 ( -14.803 14.803 -11.747) 24.005 6.435 ( -23.930 23.930 -4.007) 34.078 6.563 ( -13.529 13.529 -5.894) 20.021 6.692 ( -3.225 3.225 -18.521) 19.075 6.790 ( -6.892 6.892 -13.646) 16.770 7.466 ( -15.735 15.735 12.055) 25.308 8.871 ( 1.754 -1.754 3.962) 4.675 ======================= Grid point 27 (16/90) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 0.000 -5.732 -1.534) 5.934 1.288 ( 0.000 -11.228 -7.356) 13.423 1.518 ( 0.000 -4.025 0.469) 4.052 1.912 ( -0.000 -6.687 9.354) 11.498 2.385 ( -0.000 -4.779 3.816) 6.115 2.407 ( 0.000 -15.240 -8.246) 17.328 2.550 ( 0.000 -15.412 -1.682) 15.503 2.679 ( -0.000 -5.058 4.360) 6.678 3.105 ( -0.000 -9.318 4.864) 10.512 3.132 ( -0.000 -2.084 2.991) 3.645 3.457 ( 0.000 -1.568 -2.170) 2.678 4.597 ( -0.000 1.758 3.162) 3.618 4.700 ( 0.000 -6.947 -2.099) 7.257 4.753 ( -0.000 -6.826 3.078) 7.488 4.793 ( 0.000 -8.248 -7.380) 11.068 5.268 ( 0.000 5.621 -4.228) 7.033 5.335 ( 0.000 -11.088 -3.158) 11.529 5.823 ( 0.000 -27.877 -16.591) 32.440 6.254 ( 0.000 -14.685 0.409) 14.691 6.492 ( -0.000 -6.161 10.923) 12.541 6.793 ( -0.000 -7.616 8.473) 11.393 7.056 ( -0.000 -9.351 17.498) 19.840 7.932 ( 0.000 -34.423 -6.497) 35.031 9.133 ( 0.000 -1.082 -1.651) 1.975 ======================= Grid point 28 (17/90) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 9.239 -13.400 -3.186) 16.585 1.143 ( 16.767 -7.848 -0.951) 18.537 1.622 ( 15.485 -5.117 0.471) 16.316 1.749 ( 5.109 -12.752 7.730) 15.762 2.108 ( 2.141 -21.922 -8.432) 23.586 2.132 ( 1.474 -8.749 -5.822) 10.612 2.407 ( 1.218 -7.649 0.519) 7.762 2.538 ( 9.052 -12.923 10.070) 18.718 2.867 ( -6.883 3.420 2.893) 8.213 3.210 ( 6.621 -5.486 4.461) 9.687 3.975 ( 48.010 -3.526 -4.911) 48.389 4.495 ( -0.152 -4.779 0.303) 4.791 4.538 ( 0.766 -7.104 -10.560) 12.750 4.728 ( 3.842 -17.531 0.944) 17.972 4.856 ( 14.503 -4.875 4.441) 15.932 5.051 ( 17.362 -30.799 -5.492) 35.780 5.449 ( 16.777 -15.346 -3.737) 23.042 5.754 ( 30.346 -1.466 -2.624) 30.495 5.969 ( 8.193 -18.903 9.912) 22.862 6.383 ( 7.866 -19.542 13.283) 24.904 6.613 ( 2.420 -8.116 11.382) 14.187 6.765 ( -0.948 -15.411 15.265) 21.712 7.316 ( 2.534 -20.822 -12.250) 24.290 8.987 ( -8.106 -2.710 -1.861) 8.747 ======================= Grid point 31 (18/90) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 1.933 19.529 -1.404) 19.674 1.441 ( 4.027 2.154 -2.768) 5.341 1.771 ( 2.096 14.168 -0.019) 14.322 2.020 ( 1.389 2.947 3.910) 5.090 2.329 ( 2.175 -8.947 3.030) 9.693 2.585 ( -1.488 -4.117 4.773) 6.477 2.723 ( 4.606 -2.514 -3.598) 6.363 2.831 ( 5.086 2.605 -1.616) 5.939 2.969 ( 2.973 -10.101 7.905) 13.167 3.428 ( 2.593 6.619 3.694) 8.011 4.149 ( 3.469 59.513 -1.985) 59.647 4.667 ( 1.602 -2.127 -2.804) 3.867 4.714 ( 0.637 11.728 -1.429) 11.832 4.973 ( 1.628 7.493 -0.861) 7.716 5.081 ( 2.112 11.420 -0.203) 11.615 5.611 ( 3.322 36.607 0.214) 36.758 5.684 ( -1.008 23.672 -5.396) 24.300 6.328 ( 13.345 6.140 -25.547) 29.469 6.497 ( 3.352 5.180 -4.656) 7.730 6.619 ( 0.549 4.347 7.936) 9.065 6.904 ( 2.318 1.447 3.355) 4.328 7.119 ( -1.819 -0.654 15.966) 16.082 8.474 ( 15.849 0.812 -1.495) 15.940 9.092 ( 0.473 -3.586 -2.055) 4.160 ======================= Grid point 32 (19/90) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( -1.265 5.532 -0.905) 5.746 1.618 ( -3.064 12.362 -1.016) 12.776 1.966 ( 3.024 -5.582 4.738) 7.922 2.100 ( -2.596 6.559 0.160) 7.056 2.261 ( -2.249 9.019 -0.757) 9.326 2.429 ( 1.649 -7.457 -1.220) 7.734 2.653 ( -4.159 -1.633 -1.766) 4.804 2.762 ( -3.211 -4.919 4.154) 7.195 3.022 ( -2.117 7.771 9.343) 12.335 3.464 ( -2.991 -0.380 4.060) 5.058 4.706 ( -2.322 7.000 -5.180) 9.013 4.957 ( 0.406 8.016 -2.397) 8.376 5.087 ( -5.426 12.298 1.111) 13.488 5.144 ( -1.586 11.166 -1.244) 11.346 5.725 ( -1.758 61.725 -0.175) 61.751 6.153 ( -3.106 27.056 -8.746) 28.603 6.468 ( -1.195 22.727 -7.840) 24.071 6.524 ( -7.060 6.163 -13.950) 16.805 6.657 ( -5.739 11.200 0.780) 12.609 6.709 ( -2.786 22.529 -10.401) 24.970 6.973 ( -9.100 12.292 7.367) 16.976 7.029 ( -7.464 5.434 8.391) 12.476 8.540 ( -11.597 2.673 2.374) 12.136 9.019 ( -2.278 -3.287 -1.829) 4.397 ======================= Grid point 33 (20/90) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( -5.774 5.773 3.066) 8.721 1.671 ( -4.775 4.775 -5.163) 8.500 1.893 ( 7.839 -7.839 4.399) 11.927 2.119 ( 7.973 -7.973 -3.876) 11.923 2.371 ( -10.758 10.758 1.211) 15.263 2.500 ( -5.733 5.734 -0.332) 8.115 2.568 ( -3.853 3.853 -2.054) 5.823 2.605 ( -3.918 3.918 5.180) 7.585 3.090 ( -5.973 5.973 8.843) 12.229 3.403 ( -1.879 1.879 5.576) 6.177 4.769 ( -6.738 6.739 -6.383) 11.470 5.021 ( -3.914 3.914 2.477) 6.064 5.139 ( -6.875 6.875 -3.770) 10.428 5.237 ( -6.738 6.739 -1.847) 9.707 6.411 ( -18.428 18.455 -3.991) 26.384 6.417 ( -11.108 11.080 -11.919) 19.703 6.497 ( -11.713 11.713 -15.489) 22.678 6.601 ( -4.804 4.805 -13.635) 15.234 6.815 ( -21.615 21.531 7.152) 31.336 6.817 ( -16.148 16.232 10.414) 25.153 6.951 ( -10.917 10.917 0.607) 15.450 7.279 ( -20.199 20.199 -4.920) 28.986 8.347 ( -16.286 16.286 6.414) 23.908 8.914 ( -2.221 2.221 -1.631) 3.539 ======================= Grid point 36 (21/90) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 0.000 -11.017 -9.622) 14.627 0.592 ( 0.000 -14.792 -9.954) 17.829 1.157 ( 0.000 -39.946 -13.409) 42.137 1.339 ( 0.000 -5.179 1.947) 5.533 1.551 ( 0.000 -12.028 -10.447) 15.931 1.569 ( 0.000 -19.544 2.201) 19.668 2.317 ( -0.000 -13.172 21.791) 25.463 2.470 ( -0.000 -5.607 6.137) 8.313 3.036 ( -0.000 -3.146 1.577) 3.519 3.052 ( -0.000 -3.006 2.425) 3.862 3.349 ( 0.000 -1.083 -2.140) 2.398 3.904 ( 0.000 -29.846 -3.064) 30.002 4.375 ( 0.000 2.646 -8.324) 8.734 4.575 ( -0.000 -3.055 1.626) 3.461 4.635 ( -0.000 -6.129 8.693) 10.636 4.726 ( -0.000 0.736 3.265) 3.347 4.933 ( 0.000 -12.064 -3.898) 12.678 5.368 ( 0.000 2.456 -3.415) 4.206 5.735 ( 0.000 -28.417 5.344) 28.915 5.801 ( -0.000 -20.250 9.198) 22.241 6.584 ( -0.000 -2.815 5.894) 6.532 6.794 ( -0.000 -4.796 6.961) 8.454 6.872 ( 0.000 -4.769 -10.903) 11.901 9.040 ( 0.000 1.303 -3.452) 3.690 ======================= Grid point 38 (22/90) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 13.503 9.005 0.503) 16.238 1.095 ( 6.832 21.186 -3.574) 22.545 1.625 ( 4.831 14.950 0.147) 15.712 1.824 ( 19.734 5.548 -1.833) 20.581 1.988 ( 19.571 0.654 -2.106) 19.695 2.065 ( 14.322 6.270 -0.435) 15.640 2.416 ( 3.916 1.423 -1.368) 4.386 2.839 ( 11.880 3.006 17.740) 21.560 2.928 ( -0.734 -2.457 6.615) 7.094 3.313 ( 6.141 9.290 6.066) 12.681 3.894 ( 4.383 45.414 -3.522) 45.761 4.196 ( 7.915 -0.276 -22.990) 24.316 4.566 ( 2.552 -1.782 4.397) 5.387 4.731 ( 25.203 2.812 -0.609) 25.367 4.892 ( 8.375 18.351 -0.298) 20.174 5.041 ( 10.683 12.870 4.981) 17.452 5.340 ( 12.349 12.340 -7.487) 18.996 5.706 ( -1.443 36.197 -2.107) 36.287 6.147 ( 12.917 9.870 8.049) 18.140 6.560 ( 27.836 2.725 6.589) 28.735 6.737 ( 5.902 6.195 2.783) 8.998 6.947 ( 11.894 -0.975 5.039) 12.954 7.121 ( 22.978 2.308 -9.174) 24.849 8.924 ( 2.990 -10.177 -3.647) 11.217 ======================= Grid point 39 (23/90) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 8.769 7.592 0.100) 11.600 1.574 ( 3.785 13.172 -2.241) 13.887 1.976 ( 0.881 0.691 4.070) 4.221 2.117 ( 6.638 6.464 -1.447) 9.378 2.201 ( 1.673 10.515 1.726) 10.786 2.461 ( 14.744 1.688 0.112) 14.841 2.550 ( -6.567 -12.278 0.461) 13.931 2.604 ( 7.859 -0.157 -2.689) 8.308 3.263 ( 6.947 8.880 23.312) 25.896 3.571 ( 4.797 4.529 12.312) 13.968 4.406 ( 7.154 5.543 -23.760) 25.425 4.645 ( 4.411 3.224 -2.276) 5.919 4.974 ( 8.379 31.395 0.012) 32.494 5.177 ( 7.239 7.722 5.557) 11.954 5.535 ( 8.133 24.995 -5.466) 26.847 5.667 ( 17.735 20.918 -12.098) 29.974 5.944 ( 12.335 27.134 -11.966) 32.118 6.574 ( -0.173 34.694 0.293) 34.696 6.621 ( 6.957 21.518 5.610) 23.300 6.897 ( -1.218 6.395 4.734) 8.049 6.939 ( 9.274 8.504 3.859) 13.161 7.166 ( 9.691 1.289 2.555) 10.105 7.922 ( 36.617 6.052 -3.133) 37.246 8.853 ( 6.564 -5.355 -2.976) 8.979 ======================= Grid point 40 (24/90) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 3.794 5.463 -0.856) 6.706 1.666 ( 0.101 -6.573 -2.656) 7.090 1.861 ( -1.182 -1.841 2.642) 3.431 2.029 ( -7.425 -16.122 0.914) 17.773 2.479 ( 3.894 10.913 0.359) 11.593 2.508 ( 1.434 12.226 0.821) 12.337 2.694 ( 4.293 2.705 0.316) 5.084 2.765 ( 2.797 2.305 -0.710) 3.693 3.506 ( 1.680 6.823 23.986) 24.994 3.680 ( 1.003 0.891 18.001) 18.051 4.646 ( 2.660 6.948 -21.003) 22.282 4.787 ( 3.825 1.981 -12.309) 13.041 5.352 ( -0.911 4.814 4.523) 6.668 5.362 ( 0.551 6.132 2.391) 6.605 6.127 ( 6.183 14.227 -21.501) 26.513 6.227 ( 3.840 12.204 -15.570) 20.152 6.763 ( -3.256 6.534 0.627) 7.327 6.863 ( -2.414 8.803 2.319) 9.418 7.004 ( 9.787 33.779 0.997) 35.183 7.199 ( 5.972 12.722 4.622) 14.794 7.368 ( 0.903 8.466 6.317) 10.601 7.586 ( 1.481 27.351 1.082) 27.413 8.609 ( 14.602 9.785 -0.986) 17.605 8.940 ( 3.992 1.016 -1.903) 4.537 ======================= Grid point 41 (25/90) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 3.399 -3.399 -0.214) 4.812 1.653 ( 5.360 -5.360 -3.224) 8.237 1.787 ( 0.063 -0.061 1.251) 1.254 1.799 ( -0.143 0.141 0.303) 0.364 2.660 ( -1.871 1.861 2.026) 3.327 2.661 ( -1.964 1.974 1.366) 3.102 2.757 ( -4.698 4.698 0.204) 6.648 2.802 ( -2.313 2.314 -1.107) 3.454 3.600 ( -3.592 3.594 23.563) 24.105 3.683 ( 0.238 -0.239 20.804) 20.807 4.746 ( -3.585 3.588 -17.698) 18.411 4.852 ( 1.637 -1.637 -19.124) 19.264 5.382 ( -3.559 3.561 3.494) 6.129 5.413 ( -2.187 2.188 1.499) 3.438 6.335 ( -4.522 4.529 -18.188) 19.282 6.344 ( -3.626 3.620 -17.841) 18.563 6.828 ( -4.649 4.650 1.292) 6.701 6.850 ( -3.418 3.418 0.424) 4.853 7.409 ( -4.919 4.919 7.372) 10.136 7.427 ( -4.503 4.504 6.609) 9.179 7.691 ( -12.010 12.010 2.668) 17.193 7.784 ( -7.454 7.454 -2.358) 10.802 8.887 ( -6.694 6.694 1.090) 9.529 8.968 ( -2.106 2.106 -2.849) 4.122 ======================= Grid point 46 (26/90) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( -0.000 17.053 0.000) 17.053 0.472 ( -0.000 22.476 0.000) 22.476 1.021 ( -0.000 46.038 0.000) 46.038 1.381 ( -0.000 3.134 0.000) 3.134 1.431 ( -0.000 14.521 0.000) 14.521 1.592 ( -0.000 21.045 0.000) 21.045 2.430 ( 0.000 -4.443 -0.000) 4.443 2.711 ( -0.000 13.056 0.000) 13.056 3.050 ( -0.000 3.201 0.000) 3.201 3.072 ( -0.000 4.326 0.000) 4.326 3.328 ( -0.000 1.100 0.000) 1.100 3.854 ( 0.000 -0.372 -0.000) 0.372 4.275 ( -0.000 16.553 0.000) 16.553 4.590 ( -0.000 3.090 0.000) 3.090 4.758 ( 0.000 -0.770 -0.000) 0.770 4.764 ( -0.000 17.172 0.000) 17.172 4.867 ( -0.000 2.130 0.000) 2.130 5.334 ( 0.000 -2.461 -0.000) 2.461 5.763 ( -0.000 37.064 0.000) 37.064 5.931 ( -0.000 8.796 0.000) 8.796 6.642 ( -0.000 1.107 0.000) 1.107 6.744 ( -0.000 5.728 0.000) 5.728 6.853 ( -0.000 4.918 0.000) 4.918 8.983 ( -0.000 1.980 0.000) 1.980 ======================= Grid point 47 (27/90) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 7.643 14.932 -0.000) 16.774 1.048 ( 25.307 6.110 -0.000) 26.034 1.627 ( 13.930 5.669 -0.000) 15.039 1.776 ( 5.683 25.465 -0.000) 26.092 1.972 ( 5.545 13.284 -0.000) 14.395 2.100 ( 5.169 20.058 -0.000) 20.713 2.378 ( -0.211 1.281 -0.000) 1.298 2.918 ( -10.188 -2.028 0.000) 10.388 3.173 ( 11.100 15.492 -0.000) 19.058 3.377 ( 11.337 6.514 -0.000) 13.075 3.864 ( 44.601 4.370 -0.000) 44.815 3.879 ( -1.765 5.768 -0.000) 6.032 4.620 ( -2.316 0.795 0.000) 2.449 4.722 ( 2.824 27.539 -0.000) 27.683 4.888 ( 17.618 5.934 -0.000) 18.591 5.162 ( 3.462 16.872 -0.000) 17.223 5.204 ( 18.606 0.846 -0.000) 18.625 5.685 ( 38.595 -2.340 -0.000) 38.666 6.224 ( 10.443 10.137 -0.000) 14.554 6.623 ( -0.601 33.802 -0.000) 33.807 6.753 ( 7.977 1.965 -0.000) 8.216 6.992 ( -0.947 8.442 -0.000) 8.495 7.018 ( 2.939 26.392 -0.000) 26.556 8.888 ( -10.817 4.003 0.000) 11.534 ======================= Grid point 48 (28/90) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 7.046 8.080 -0.000) 10.721 1.548 ( 13.018 3.613 -0.000) 13.510 2.041 ( -8.548 1.208 0.000) 8.632 2.081 ( 16.644 6.677 -0.000) 17.933 2.215 ( 11.829 3.132 -0.000) 12.237 2.518 ( 4.448 11.320 -0.000) 12.162 2.518 ( -1.181 12.360 -0.000) 12.416 2.554 ( -15.780 -7.702 0.000) 17.560 3.628 ( 9.279 8.412 -0.000) 12.524 3.700 ( 9.472 3.956 -0.000) 10.264 4.039 ( 3.090 8.586 -0.000) 9.126 4.621 ( 0.833 1.158 -0.000) 1.426 4.973 ( 37.260 9.350 -0.000) 38.416 5.299 ( 9.952 1.975 -0.000) 10.146 5.369 ( 7.882 16.720 -0.000) 18.484 5.613 ( 13.458 12.605 -0.000) 18.439 5.813 ( 40.998 9.918 -0.000) 42.181 6.573 ( 35.379 -0.884 -0.000) 35.390 6.672 ( 24.264 4.100 -0.000) 24.608 6.940 ( 6.129 -1.848 -0.000) 6.402 6.980 ( 5.418 12.389 -0.000) 13.522 7.169 ( 3.619 8.728 -0.000) 9.449 7.892 ( 6.078 38.215 -0.000) 38.695 8.825 ( -5.434 7.178 -0.000) 9.003 ======================= Grid point 49 (29/90) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 5.386 3.779 -0.000) 6.579 1.639 ( -5.935 0.300 0.000) 5.943 1.887 ( -3.330 -1.427 0.000) 3.623 2.036 ( -17.110 -7.736 0.000) 18.778 2.496 ( 12.136 4.364 -0.000) 12.896 2.511 ( 14.012 0.112 -0.000) 14.012 2.707 ( 0.211 5.955 -0.000) 5.959 2.733 ( 3.333 2.291 -0.000) 4.045 3.877 ( 5.622 1.808 -0.000) 5.906 3.895 ( 5.627 0.257 -0.000) 5.633 4.307 ( 6.254 7.378 -0.000) 9.672 4.632 ( -0.447 -1.245 0.000) 1.323 5.401 ( 5.820 -0.476 -0.000) 5.839 5.412 ( 3.751 -1.907 0.000) 4.208 5.905 ( 15.470 7.009 -0.000) 16.984 6.054 ( 11.169 3.024 -0.000) 11.571 6.769 ( 6.575 -2.980 0.000) 7.219 6.883 ( 15.763 -1.600 -0.000) 15.844 7.017 ( 27.757 9.144 -0.000) 29.225 7.242 ( 13.619 5.480 -0.000) 14.680 7.424 ( 8.811 1.088 -0.000) 8.878 7.595 ( 27.451 1.263 -0.000) 27.481 8.599 ( 9.638 15.486 -0.000) 18.241 8.921 ( 1.289 3.912 -0.000) 4.119 ======================= Grid point 50 (30/90) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( -6.947 1.694 0.000) 7.150 1.606 ( -1.694 6.947 0.000) 7.151 1.799 ( -1.892 -1.642 0.000) 2.505 1.799 ( 1.642 1.892 -0.000) 2.505 2.695 ( 1.740 -1.802 0.000) 2.505 2.695 ( 1.802 -1.740 0.000) 2.505 2.752 ( 3.711 -4.006 0.000) 5.460 2.753 ( 4.006 -3.710 0.000) 5.460 3.949 ( 2.511 -2.519 0.000) 3.557 3.949 ( 2.519 -2.511 0.000) 3.557 4.534 ( 4.593 3.646 -0.000) 5.865 4.534 ( -3.644 -4.591 0.000) 5.862 5.431 ( 2.858 -3.018 0.000) 4.157 5.431 ( 3.020 -2.857 0.000) 4.157 6.151 ( 3.024 -6.228 0.000) 6.923 6.151 ( 6.228 -3.023 0.000) 6.923 6.851 ( 2.121 -5.793 0.000) 6.169 6.851 ( 5.793 -2.120 0.000) 6.169 7.482 ( 2.714 -6.761 0.000) 7.286 7.482 ( 6.761 -2.713 0.000) 7.286 7.739 ( 1.950 -17.749 0.000) 17.856 7.739 ( 17.749 -1.950 0.000) 17.856 8.918 ( 1.177 -7.372 0.000) 7.466 8.918 ( 7.373 -1.177 0.000) 7.466 ======================= Grid point 56 (31/90) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -0.000 6.327 2.909) 6.964 1.196 ( -0.000 12.207 1.898) 12.354 1.536 ( -0.000 4.023 -1.218) 4.203 2.042 ( 0.000 3.780 -4.436) 5.828 2.272 ( -0.000 17.931 5.869) 18.867 2.454 ( -0.000 19.111 3.441) 19.419 2.474 ( -0.000 7.363 -2.765) 7.865 2.955 ( 0.000 1.185 -20.196) 20.230 3.182 ( 0.000 2.393 -2.211) 3.258 3.224 ( 0.000 11.990 -8.063) 14.449 3.415 ( -0.000 1.837 2.093) 2.785 4.438 ( -0.000 9.862 24.562) 26.468 4.657 ( 0.000 -2.374 -3.043) 3.860 4.763 ( 0.000 4.475 -3.644) 5.771 4.790 ( -0.000 5.842 -0.946) 5.918 5.201 ( -0.000 -4.593 2.828) 5.393 5.260 ( -0.000 15.512 3.406) 15.882 5.528 ( -0.000 13.304 13.407) 18.888 6.273 ( -0.000 8.702 -0.681) 8.728 6.658 ( 0.000 3.298 -6.306) 7.116 6.908 ( 0.000 6.554 -5.432) 8.513 7.212 ( -0.000 9.018 -0.365) 9.025 7.838 ( -0.000 38.924 3.808) 39.110 9.091 ( -0.000 0.951 2.038) 2.249 ======================= Grid point 57 (32/90) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 20.014 1.627 1.445) 20.132 1.392 ( 3.070 4.943 1.919) 6.127 1.793 ( 15.673 2.677 -1.787) 16.000 2.076 ( 2.651 -1.233 -1.788) 3.427 2.374 ( -12.737 5.020 -0.736) 13.710 2.665 ( -1.243 4.258 -1.451) 4.667 2.716 ( -7.181 3.513 -3.461) 8.711 2.815 ( -5.582 1.692 0.003) 5.833 3.217 ( 3.598 2.393 -19.066) 19.549 3.530 ( 7.810 2.140 -6.567) 10.426 4.113 ( 57.246 5.343 1.642) 57.518 4.498 ( -1.238 3.784 17.420) 17.869 4.667 ( 3.695 1.608 3.175) 5.130 4.981 ( 15.224 -2.268 -2.759) 15.638 5.064 ( 14.427 -0.552 1.003) 14.473 5.557 ( 12.508 3.671 5.862) 14.293 5.616 ( 40.712 1.011 0.236) 40.725 5.810 ( 8.540 5.274 24.985) 26.926 6.435 ( 6.868 -1.237 3.071) 7.624 6.741 ( 4.622 -1.792 -4.515) 6.705 6.998 ( 1.763 1.736 -6.413) 6.874 7.265 ( -0.317 -2.591 -0.832) 2.739 8.450 ( 1.048 18.737 1.202) 18.805 9.045 ( -3.616 0.163 2.320) 4.300 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 6.952 -0.839 1.107) 7.090 1.595 ( 11.436 -3.199 1.868) 12.021 2.056 ( -5.380 2.387 -4.096) 7.171 2.144 ( 5.935 -3.277 -4.264) 8.010 2.238 ( 9.413 -1.394 1.545) 9.640 2.386 ( -11.598 0.031 3.340) 12.069 2.663 ( -0.359 -4.632 -1.846) 4.999 2.781 ( -2.762 -2.851 1.239) 4.159 3.346 ( 7.900 -2.426 -23.122) 24.554 3.611 ( 4.087 -4.209 -11.183) 12.629 4.526 ( 5.165 -1.898 13.784) 14.841 4.793 ( 4.646 1.818 14.803) 15.621 5.132 ( 14.156 -2.815 -0.343) 14.437 5.151 ( 8.436 -5.849 -4.752) 11.312 5.674 ( 52.079 0.061 7.084) 52.558 5.898 ( 19.319 -3.880 15.373) 24.992 6.049 ( 26.438 -7.833 18.955) 33.460 6.459 ( 11.648 -7.887 0.585) 14.079 6.593 ( 41.693 -3.794 1.137) 41.880 6.733 ( 6.532 -8.060 -1.719) 10.517 7.089 ( 12.494 -6.817 -5.503) 15.260 7.170 ( 6.433 -11.787 -4.571) 14.185 8.591 ( 2.120 -6.492 -2.974) 7.449 8.955 ( -2.562 -4.211 4.349) 6.573 ======================= Grid point 59 (34/90) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 5.557 -5.542 1.909) 8.077 1.609 ( 5.459 -5.474 0.218) 7.733 1.968 ( -8.770 8.770 -3.749) 12.957 2.062 ( -7.982 7.982 2.113) 11.484 2.403 ( 11.076 -11.076 -2.211) 15.819 2.468 ( 6.770 -6.771 1.845) 9.751 2.559 ( 4.447 -4.446 -0.514) 6.309 2.643 ( 4.815 -4.815 1.939) 7.080 3.406 ( 6.133 -6.132 -22.794) 24.388 3.595 ( 4.746 -4.747 -14.580) 16.051 4.564 ( 5.445 -5.446 14.009) 15.987 4.866 ( 1.291 -1.292 19.230) 19.317 5.160 ( 7.044 -7.044 -4.546) 10.950 5.214 ( 7.515 -7.515 0.534) 10.641 5.965 ( 13.731 -13.730 22.150) 29.456 6.065 ( 10.444 -10.444 21.555) 26.130 6.478 ( 12.710 -12.710 -2.820) 18.194 6.555 ( 12.610 -12.610 -0.284) 17.835 6.918 ( 22.790 -22.785 -4.910) 32.598 6.962 ( 19.591 -19.595 -4.982) 28.153 7.029 ( 14.184 -14.184 -4.827) 20.632 7.183 ( 19.854 -19.854 5.480) 28.608 8.488 ( 11.598 -11.598 -8.983) 18.701 8.827 ( 3.575 -3.575 7.535) 9.074 ======================= Grid point 65 (35/90) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -0.000 -2.198 1.688) 2.771 1.492 ( -0.000 -1.397 1.458) 2.019 1.579 ( 0.000 -1.308 -0.982) 1.636 1.950 ( 0.000 -6.465 0.284) 6.472 2.476 ( 0.000 -0.465 -9.234) 9.246 2.599 ( 0.000 -2.083 -4.448) 4.912 2.704 ( 0.000 -3.140 -1.047) 3.310 2.880 ( -0.000 -3.396 2.855) 4.437 3.125 ( 0.000 -1.324 -0.601) 1.454 3.260 ( 0.000 -5.582 -5.795) 8.046 3.493 ( -0.000 0.019 0.376) 0.377 4.546 ( 0.000 -0.314 0.135) 0.342 4.788 ( -0.000 -3.253 6.222) 7.021 4.823 ( -0.000 -5.893 3.478) 6.843 4.931 ( -0.000 -1.368 1.385) 1.947 5.220 ( 0.000 5.536 -2.807) 6.207 5.447 ( -0.000 -3.715 2.958) 4.749 6.386 ( -0.000 -6.912 12.942) 14.672 6.442 ( -0.000 -3.940 18.064) 18.489 6.528 ( 0.000 -2.923 0.978) 3.082 6.808 ( 0.000 -15.323 -2.561) 15.536 6.952 ( 0.000 -9.406 -4.539) 10.445 8.509 ( 0.000 -11.718 -3.145) 12.132 9.128 ( -0.000 0.445 2.785) 2.821 ======================= Grid point 66 (36/90) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 19.514 -5.857 1.990) 20.471 1.351 ( 1.878 -9.312 0.303) 9.505 1.755 ( 16.104 -4.561 -2.747) 16.961 1.803 ( 6.828 -10.025 5.438) 13.293 2.304 ( -8.034 -2.455 -6.041) 10.347 2.501 ( -0.335 -9.715 1.349) 9.813 2.637 ( -5.762 -5.570 -1.514) 8.156 2.720 ( 4.248 -10.001 -1.509) 10.970 2.864 ( -7.714 -4.999 -7.472) 11.846 3.293 ( 7.266 -7.169 -0.195) 10.209 4.129 ( 55.763 -3.622 -3.189) 55.971 4.556 ( 0.041 -5.601 4.941) 7.469 4.729 ( 12.950 -0.992 -0.347) 12.992 4.901 ( 7.757 -5.950 0.438) 9.786 4.927 ( 10.060 -8.031 3.475) 13.333 5.469 ( 23.225 -7.347 4.389) 24.751 5.765 ( 31.356 1.463 -0.756) 31.399 6.075 ( 8.622 -30.226 7.920) 32.414 6.272 ( 3.755 -17.030 11.780) 21.044 6.418 ( 5.598 -19.494 -0.687) 20.293 6.481 ( 3.210 -7.237 18.170) 19.820 6.787 ( 1.297 -11.074 5.899) 12.613 8.086 ( 0.614 -27.442 -9.878) 29.172 9.047 ( -5.518 -4.076 4.020) 7.951 ======================= Grid point 67 (37/90) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 11.870 -11.870 -2.300) 16.943 1.346 ( 10.694 -10.694 8.089) 17.151 1.856 ( 12.058 -12.058 -0.913) 17.077 1.918 ( 12.961 -12.961 3.120) 18.593 2.188 ( -3.297 3.297 -3.693) 5.948 2.366 ( 7.989 -7.991 -5.901) 12.748 2.371 ( 5.544 -5.542 3.012) 8.397 2.598 ( -3.163 3.163 2.918) 5.341 2.828 ( 5.397 -5.396 -8.990) 11.793 3.266 ( 4.835 -4.835 -0.746) 6.879 4.494 ( 6.055 -6.055 5.743) 10.311 4.770 ( 11.166 -11.166 1.507) 15.863 4.819 ( 5.569 -5.568 -6.706) 10.343 4.867 ( 12.486 -12.487 0.293) 17.661 5.302 ( 30.169 -30.169 -4.167) 42.869 5.520 ( 31.780 -31.780 4.669) 45.186 5.943 ( 18.882 -18.896 0.756) 26.723 5.958 ( 15.162 -15.148 16.371) 26.970 6.261 ( 14.723 -14.723 15.171) 25.762 6.366 ( 14.696 -14.695 14.345) 25.253 6.423 ( 14.999 -15.000 4.726) 21.732 6.539 ( 6.264 -6.263 9.432) 12.939 7.724 ( 13.106 -13.105 -16.365) 24.725 8.880 ( -0.236 0.236 4.068) 4.081 ======================= Grid point 71 (38/90) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -8.742 7.357 4.390) 12.240 1.592 ( -4.438 12.842 -1.462) 13.666 1.941 ( 0.437 1.533 1.081) 1.926 2.096 ( -3.829 11.310 -3.192) 12.360 2.191 ( -4.142 4.475 0.559) 6.123 2.486 ( -10.385 -1.903 1.636) 10.683 2.534 ( 2.661 -4.587 -0.807) 5.364 2.607 ( -7.142 -4.232 -1.722) 8.478 2.942 ( -6.037 9.078 -9.665) 14.570 3.393 ( -4.831 0.743 -5.632) 7.457 4.650 ( -4.672 6.817 2.260) 8.567 4.772 ( -7.585 5.722 11.667) 15.046 4.960 ( -7.482 21.970 -1.315) 23.246 5.114 ( -7.233 8.136 -2.322) 11.132 5.581 ( -10.105 47.669 2.177) 48.777 5.948 ( -15.601 22.181 12.762) 29.971 6.196 ( -18.864 18.852 13.914) 30.080 6.496 ( -12.806 11.517 -5.242) 18.003 6.566 ( -2.126 36.871 -0.956) 36.945 6.723 ( -1.519 8.297 -14.829) 17.060 6.872 ( -8.701 9.300 -4.166) 13.400 7.002 ( -9.715 1.063 -15.651) 18.452 8.001 ( -32.051 5.853 5.590) 33.057 8.919 ( -5.211 -5.101 3.419) 8.054 ======================= Grid point 74 (39/90) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 0.000 -7.914 -2.207) 8.216 1.007 ( 0.000 -16.245 -4.994) 16.996 1.423 ( 0.000 -5.178 0.258) 5.185 1.730 ( -0.000 -12.534 11.497) 17.009 2.076 ( 0.000 -16.714 -11.702) 20.403 2.107 ( 0.000 -26.178 -9.093) 27.712 2.269 ( 0.000 -7.298 2.706) 7.783 2.503 ( -0.000 -11.310 7.844) 13.764 3.006 ( -0.000 -0.756 3.877) 3.950 3.068 ( -0.000 -3.991 3.161) 5.091 3.424 ( 0.000 -1.560 -2.694) 3.113 4.543 ( 0.000 -7.651 -0.275) 7.656 4.608 ( 0.000 -9.693 -10.125) 14.017 4.616 ( -0.000 -3.455 2.767) 4.426 4.637 ( -0.000 -0.817 4.334) 4.410 4.884 ( 0.000 -36.436 -6.368) 36.988 5.312 ( 0.000 -18.284 -0.849) 18.303 5.373 ( 0.000 4.550 -4.592) 6.464 5.888 ( 0.000 -20.292 7.919) 21.783 6.296 ( -0.000 -17.990 14.956) 23.395 6.591 ( -0.000 -11.650 9.500) 15.033 6.778 ( -0.000 -16.170 15.950) 22.712 7.297 ( 0.000 -21.717 -12.050) 24.836 9.091 ( 0.000 -2.882 0.208) 2.890 ======================= Grid point 75 (40/90) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 10.306 -10.306 -0.052) 14.575 0.954 ( 13.211 -13.211 -0.130) 18.684 1.433 ( 12.501 -12.501 -0.024) 17.679 1.507 ( 9.343 -9.343 5.167) 14.188 1.695 ( 14.563 -14.563 -14.860) 25.396 1.949 ( 9.699 -9.699 -9.185) 16.508 2.274 ( 13.922 -13.922 5.657) 20.485 2.342 ( -0.667 0.667 5.827) 5.903 2.923 ( -2.370 2.370 3.477) 4.829 3.103 ( 5.604 -5.604 4.116) 8.930 3.844 ( 21.347 -21.347 -6.558) 30.893 4.069 ( 25.776 -25.776 -0.349) 36.454 4.451 ( -0.180 0.180 -8.954) 8.957 4.456 ( -0.929 0.929 3.917) 4.131 4.694 ( 8.748 -8.748 5.854) 13.686 4.732 ( 6.795 -6.795 2.745) 9.994 5.164 ( 14.197 -14.197 -4.146) 20.502 5.639 ( 11.971 -11.971 13.202) 21.469 5.643 ( 12.923 -12.923 2.349) 18.427 5.867 ( 17.249 -17.249 0.467) 24.398 6.497 ( 6.236 -6.236 11.519) 14.507 6.579 ( 2.398 -2.398 18.552) 18.859 7.106 ( 4.140 -4.140 -11.052) 12.507 8.978 ( -2.147 2.147 1.478) 3.376 ======================= Grid point 78 (41/90) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 4.322 5.900 -3.108) 7.947 1.642 ( 0.651 12.716 0.353) 12.738 1.931 ( 0.323 -4.890 1.559) 5.142 2.130 ( -0.203 6.149 3.231) 6.949 2.261 ( 2.205 8.188 -1.067) 8.547 2.439 ( -2.699 -8.502 0.067) 8.921 2.657 ( 3.806 -1.512 -1.664) 4.420 2.746 ( 4.652 -3.842 2.744) 6.628 3.024 ( 1.998 7.985 9.608) 12.651 3.472 ( 2.234 -0.797 5.027) 5.558 4.714 ( 1.480 6.942 -4.292) 8.295 4.902 ( 4.899 6.704 -7.434) 11.145 5.089 ( 4.465 17.662 0.987) 18.245 5.176 ( -0.524 9.018 1.881) 9.227 5.709 ( 3.257 58.312 -1.902) 58.434 6.140 ( 4.775 24.572 -9.812) 26.886 6.439 ( 4.907 21.643 -12.246) 25.347 6.586 ( 0.637 16.364 -3.796) 16.811 6.681 ( 3.911 21.452 -6.665) 22.801 6.737 ( -0.535 11.655 8.321) 14.331 6.986 ( 3.253 9.267 3.428) 10.403 7.123 ( 1.371 2.402 15.226) 15.475 8.508 ( 15.030 3.009 -1.239) 15.378 9.013 ( 2.908 -3.498 -2.110) 5.014 ======================= Grid point 79 (42/90) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( -0.574 5.147 -0.013) 5.179 1.724 ( 0.237 -4.413 -1.835) 4.785 1.793 ( 0.859 -2.649 2.949) 4.056 1.976 ( 3.678 -14.439 -1.502) 14.976 2.505 ( -2.825 12.223 -0.008) 12.546 2.534 ( 0.638 11.060 -0.429) 11.086 2.657 ( -3.557 1.364 0.091) 3.811 2.718 ( -3.986 -0.182 4.994) 6.393 3.175 ( -2.393 7.128 8.572) 11.402 3.440 ( -1.303 -1.479 6.518) 6.810 4.866 ( -2.642 7.879 -6.444) 10.516 5.062 ( 0.399 3.213 -3.593) 4.837 5.248 ( -4.014 6.065 -0.746) 7.311 5.326 ( -2.410 6.225 -0.477) 6.692 6.540 ( -2.665 14.253 -15.366) 21.127 6.582 ( -1.424 9.332 -14.914) 17.651 6.661 ( -4.415 8.061 -1.705) 9.348 6.746 ( -8.448 9.161 -3.731) 13.008 6.994 ( -4.044 27.925 5.302) 28.710 7.096 ( -6.106 13.919 6.198) 16.415 7.183 ( -6.390 15.100 7.717) 18.122 7.525 ( -6.060 27.180 -1.544) 27.890 8.655 ( -9.767 9.625 1.726) 13.821 8.984 ( -2.880 0.161 -1.443) 3.225 ======================= Grid point 83 (43/90) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 0.000 -0.000 -16.516) 16.516 0.363 ( 0.000 -0.000 -16.516) 16.516 0.614 ( 0.000 -0.000 -34.401) 34.401 1.270 ( -0.000 0.000 0.355) 0.355 1.270 ( -0.000 0.000 0.355) 0.355 1.437 ( 0.000 -0.000 -9.384) 9.384 1.437 ( 0.000 -0.000 -9.384) 9.384 2.483 ( -0.000 0.000 1.150) 1.150 3.002 ( -0.000 0.000 1.542) 1.542 3.002 ( -0.000 0.000 1.542) 1.542 3.337 ( 0.000 -0.000 -2.170) 2.170 3.337 ( 0.000 -0.000 -2.170) 2.170 4.544 ( -0.000 0.000 1.592) 1.592 4.544 ( -0.000 0.000 1.592) 1.592 4.733 ( -0.000 0.000 3.291) 3.291 4.733 ( -0.000 0.000 3.291) 3.291 4.794 ( -0.000 0.000 3.148) 3.148 5.393 ( 0.000 -0.000 -3.407) 3.407 5.393 ( 0.000 -0.000 -3.407) 3.407 5.525 ( -0.000 0.000 7.938) 7.938 6.547 ( -0.000 0.000 7.093) 7.093 6.749 ( -0.000 0.000 7.250) 7.250 6.832 ( 0.000 -0.000 -11.408) 11.408 9.155 ( -0.000 0.000 6.576) 6.576 ======================= Grid point 85 (44/90) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 10.416 10.416 0.766) 14.750 1.442 ( 10.814 10.814 -1.767) 15.396 1.911 ( 11.098 11.098 -1.382) 15.756 1.979 ( 2.636 2.636 4.713) 6.009 2.089 ( 14.507 14.507 -6.977) 21.669 2.173 ( 6.276 6.276 4.610) 10.001 2.454 ( 4.472 4.472 -3.095) 7.041 2.714 ( -8.265 -8.265 1.415) 11.774 3.085 ( 10.067 10.067 21.982) 26.190 3.463 ( 6.047 6.047 10.248) 13.348 4.260 ( 6.319 6.319 -24.533) 26.110 4.563 ( 4.006 4.006 2.176) 6.069 4.775 ( 23.504 23.504 -3.866) 33.464 4.851 ( 16.316 16.316 1.893) 23.152 5.267 ( 18.036 18.036 2.310) 25.611 5.299 ( 14.234 14.234 -8.495) 21.849 5.652 ( 16.190 16.190 -8.086) 24.282 6.391 ( 14.569 14.569 8.404) 22.252 6.497 ( 23.470 23.470 2.992) 33.327 6.628 ( 11.874 11.874 1.630) 16.872 6.922 ( 2.169 2.169 6.741) 7.406 6.935 ( 8.666 8.666 3.100) 12.641 7.278 ( 18.444 18.444 -8.378) 27.397 8.786 ( -1.641 -1.641 -4.131) 4.738 ======================= Grid point 86 (45/90) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 6.884 6.884 -0.420) 9.745 1.691 ( -0.322 -0.322 -3.505) 3.535 1.889 ( -2.811 -2.811 3.293) 5.162 2.224 ( -8.898 -8.898 2.615) 12.853 2.365 ( 5.465 5.465 -1.676) 7.908 2.444 ( 7.014 7.014 5.162) 11.181 2.539 ( 7.784 7.784 -3.919) 11.685 2.676 ( 5.149 5.149 -1.269) 7.392 3.423 ( 6.477 6.477 23.460) 25.185 3.640 ( 2.693 2.693 16.895) 17.319 4.542 ( 6.951 6.951 -24.834) 26.709 4.714 ( 3.509 3.509 -5.740) 7.588 5.304 ( 5.739 5.739 6.819) 10.601 5.304 ( 5.987 5.987 2.830) 8.927 5.914 ( 14.709 14.709 -22.287) 30.487 6.047 ( 14.100 14.100 -13.260) 23.947 6.590 ( 28.313 28.313 -2.241) 40.104 6.813 ( 1.322 1.322 -1.056) 2.148 6.872 ( 4.944 4.944 8.678) 11.144 7.027 ( 7.436 7.436 3.773) 11.172 7.278 ( 7.901 7.901 5.552) 12.477 7.414 ( 19.177 19.177 2.153) 27.205 8.187 ( 21.786 21.786 -2.760) 30.933 8.836 ( 3.772 3.772 -2.572) 5.922 ======================= Grid point 87 (46/90) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( -1.722 -1.722 -1.743) 2.994 1.658 ( -1.115 -1.115 -1.750) 2.355 1.788 ( -4.677 -4.677 0.852) 6.669 1.839 ( -1.654 -1.654 0.946) 2.523 2.629 ( 4.213 4.213 1.413) 6.124 2.659 ( 2.749 2.749 2.384) 4.560 2.769 ( 3.533 3.533 -1.290) 5.160 2.813 ( 1.342 1.342 0.058) 1.899 3.610 ( 3.054 3.054 23.422) 23.817 3.681 ( -0.509 -0.509 21.153) 21.165 4.763 ( 3.518 3.518 -21.743) 22.305 4.810 ( 0.938 0.938 -14.509) 14.569 5.415 ( 0.985 0.985 3.216) 3.505 5.423 ( 0.770 0.770 2.364) 2.603 6.319 ( 5.060 5.060 -18.942) 20.249 6.372 ( 2.449 2.449 -16.641) 16.997 6.844 ( 1.879 1.879 0.612) 2.727 6.898 ( -0.488 -0.488 1.947) 2.065 7.379 ( 6.324 6.324 7.043) 11.384 7.450 ( 4.633 4.633 5.667) 8.663 7.610 ( 14.150 14.150 0.559) 20.018 7.880 ( 2.770 2.770 0.918) 4.023 8.842 ( 9.909 9.909 -1.129) 14.059 8.985 ( 1.765 1.765 -1.234) 2.784 ======================= Grid point 92 (47/90) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( -0.000 11.555 0.000) 11.555 0.884 ( -0.000 18.162 0.000) 18.162 1.462 ( -0.000 4.557 0.000) 4.557 1.775 ( -0.000 27.621 0.000) 27.621 1.803 ( -0.000 20.941 0.000) 20.941 2.051 ( -0.000 22.308 0.000) 22.308 2.362 ( 0.000 -0.663 -0.000) 0.663 3.042 ( -0.000 18.108 0.000) 18.108 3.129 ( -0.000 4.271 0.000) 4.271 3.148 ( -0.000 2.828 0.000) 2.828 3.358 ( -0.000 1.731 0.000) 1.731 3.916 ( -0.000 6.686 0.000) 6.686 4.651 ( -0.000 16.863 0.000) 16.863 4.679 ( -0.000 5.537 0.000) 5.537 4.733 ( 0.000 -1.690 -0.000) 1.690 4.952 ( -0.000 8.138 0.000) 8.138 5.126 ( -0.000 16.851 0.000) 16.851 5.264 ( 0.000 -4.349 -0.000) 4.349 6.114 ( -0.000 9.662 0.000) 9.662 6.629 ( -0.000 34.907 0.000) 34.907 6.669 ( -0.000 1.761 0.000) 1.761 6.993 ( -0.000 26.561 0.000) 26.561 7.003 ( -0.000 9.208 0.000) 9.208 9.032 ( -0.000 2.600 0.000) 2.600 ======================= Grid point 93 (48/90) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 22.782 4.383 -0.000) 23.199 1.223 ( 3.904 10.407 -0.000) 11.116 1.736 ( 15.809 4.888 -0.000) 16.547 2.074 ( 2.553 5.032 -0.000) 5.643 2.210 ( -6.115 10.123 -0.000) 11.827 2.457 ( 1.713 14.875 -0.000) 14.973 2.527 ( 1.735 12.450 -0.000) 12.570 2.876 ( -15.997 -2.371 0.000) 16.172 3.448 ( 7.614 11.058 -0.000) 13.425 3.475 ( 12.843 3.101 -0.000) 13.212 3.970 ( 51.414 6.351 -0.000) 51.805 4.040 ( -2.977 9.285 -0.000) 9.751 4.633 ( -1.527 0.465 0.000) 1.596 5.002 ( 16.706 4.690 -0.000) 17.352 5.130 ( 25.509 1.733 -0.000) 25.568 5.266 ( 3.339 14.904 -0.000) 15.273 5.432 ( 5.281 9.409 -0.000) 10.790 5.637 ( 41.292 -1.979 -0.000) 41.340 6.380 ( 10.208 4.731 -0.000) 11.251 6.785 ( 6.768 1.225 -0.000) 6.878 6.968 ( -0.720 9.688 -0.000) 9.715 7.164 ( -1.122 7.335 -0.000) 7.421 7.821 ( 1.951 40.294 -0.000) 40.341 8.979 ( -8.036 4.144 -0.000) 9.041 ======================= Grid point 94 (49/90) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 5.902 4.169 -0.000) 7.226 1.591 ( 12.281 0.703 -0.000) 12.302 2.073 ( -13.875 1.868 0.000) 14.000 2.181 ( 18.210 3.365 -0.000) 18.518 2.229 ( 11.103 -0.741 -0.000) 11.128 2.419 ( -20.003 -5.553 0.000) 20.759 2.685 ( 1.206 4.639 -0.000) 4.793 2.723 ( -1.743 6.497 -0.000) 6.727 3.737 ( 10.011 -0.303 -0.000) 10.016 3.739 ( 7.680 2.461 -0.000) 8.065 4.210 ( 2.841 7.760 -0.000) 8.264 4.628 ( 0.746 -0.832 0.000) 1.117 5.131 ( 27.909 5.133 -0.000) 28.377 5.294 ( 8.583 -2.448 -0.000) 8.925 5.538 ( 21.081 3.030 -0.000) 21.298 5.774 ( 15.082 3.000 -0.000) 15.378 5.948 ( 47.220 2.459 -0.000) 47.284 6.547 ( 26.884 -2.124 -0.000) 26.967 6.666 ( 33.418 -3.378 -0.000) 33.588 6.882 ( 4.640 -4.432 0.000) 6.417 7.169 ( 8.408 5.325 -0.000) 9.953 7.281 ( 4.512 1.631 -0.000) 4.798 8.479 ( 3.279 18.382 -0.000) 18.672 8.946 ( -3.268 3.009 -0.000) 4.442 ======================= Grid point 95 (50/90) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 5.250 0.402 -0.000) 5.265 1.669 ( -1.479 0.755 -0.000) 1.661 1.874 ( -7.755 2.026 0.000) 8.015 1.956 ( -16.521 -0.074 0.000) 16.521 2.498 ( 15.132 -1.511 -0.000) 15.207 2.548 ( 13.112 0.976 -0.000) 13.148 2.694 ( 1.492 -6.451 0.000) 6.622 2.730 ( -0.499 -3.613 0.000) 3.647 3.858 ( 6.570 -3.842 0.000) 7.611 3.861 ( 5.908 -3.401 0.000) 6.817 4.429 ( 5.509 4.503 -0.000) 7.115 4.580 ( -1.010 -3.885 0.000) 4.014 5.341 ( 5.653 -5.027 0.000) 7.565 5.343 ( 6.374 -5.042 0.000) 8.127 5.943 ( 14.010 -2.878 -0.000) 14.303 6.012 ( 10.906 -6.898 0.000) 12.905 6.684 ( 10.375 -5.531 0.000) 11.757 6.763 ( 9.611 -9.079 0.000) 13.221 7.109 ( 41.968 -0.740 -0.000) 41.975 7.244 ( 18.110 -4.782 -0.000) 18.731 7.365 ( 8.091 -7.209 0.000) 10.837 7.508 ( 21.053 -12.105 0.000) 24.285 8.723 ( 8.535 -1.443 -0.000) 8.656 8.888 ( 0.755 -7.699 0.000) 7.736 ======================= Grid point 101 (51/90) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -0.000 2.016 2.464) 3.184 1.385 ( -0.000 6.265 2.029) 6.585 1.596 ( 0.000 1.733 -1.180) 2.097 2.060 ( 0.000 -1.761 -1.938) 2.618 2.570 ( -0.000 11.086 3.746) 11.702 2.605 ( 0.000 5.049 -7.149) 8.753 2.736 ( -0.000 8.569 4.166) 9.528 2.920 ( 0.000 -3.153 -19.638) 19.889 3.200 ( 0.000 -0.604 -2.854) 2.917 3.417 ( 0.000 5.245 -9.337) 10.710 3.449 ( -0.000 1.466 2.037) 2.510 4.586 ( -0.000 4.084 20.256) 20.664 4.604 ( 0.000 -2.670 -2.354) 3.559 4.822 ( -0.000 1.702 2.946) 3.402 4.852 ( -0.000 -1.294 1.800) 2.217 5.161 ( -0.000 2.066 0.036) 2.066 5.435 ( -0.000 2.714 0.293) 2.729 5.737 ( -0.000 6.432 25.162) 25.971 6.363 ( -0.000 -0.164 4.232) 4.235 6.691 ( 0.000 -0.789 -4.625) 4.692 6.984 ( 0.000 0.386 -6.123) 6.135 7.270 ( 0.000 -4.032 -0.347) 4.047 8.440 ( -0.000 19.230 1.358) 19.278 9.085 ( -0.000 -1.545 2.303) 2.773 ======================= Grid point 102 (52/90) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 20.116 -2.343 1.803) 20.333 1.426 ( 2.307 -1.821 2.248) 3.701 1.818 ( 16.556 -0.335 -1.380) 16.617 1.990 ( 3.853 -7.644 -0.460) 8.573 2.438 ( -14.712 1.328 -3.397) 15.158 2.653 ( -6.974 -2.918 -5.514) 9.357 2.716 ( -8.165 -3.667 -0.978) 9.004 2.842 ( -1.112 -1.750 1.770) 2.726 3.209 ( 4.274 -3.006 -17.491) 18.255 3.497 ( 7.250 -5.433 -6.297) 11.033 4.183 ( 58.208 1.069 0.550) 58.220 4.515 ( 1.490 -1.874 11.067) 11.323 4.691 ( 9.537 0.941 4.381) 10.537 4.919 ( 9.668 -3.701 4.010) 11.102 4.999 ( 14.457 -5.432 3.132) 15.758 5.509 ( 16.880 -6.245 4.813) 18.630 5.690 ( 34.262 4.027 1.058) 34.514 5.810 ( 6.595 -5.735 31.375) 32.569 6.324 ( 5.397 -9.253 4.876) 11.770 6.639 ( 3.573 -8.455 -2.712) 9.571 6.924 ( 4.845 -11.046 -4.231) 12.783 7.077 ( 2.814 -15.006 -3.595) 15.685 8.575 ( 0.062 -5.903 -3.519) 6.873 9.013 ( -2.613 -3.173 5.224) 6.647 ======================= Grid point 103 (53/90) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 9.763 -7.089 1.949) 12.222 1.475 ( 10.178 -9.013 1.366) 13.664 2.013 ( 15.136 -5.549 -0.396) 16.126 2.134 ( 11.532 -2.923 -4.234) 12.628 2.193 ( -7.883 0.488 -2.467) 8.274 2.417 ( -7.895 2.195 4.888) 9.542 2.499 ( 0.460 -9.462 -0.149) 9.475 2.639 ( -2.874 -10.902 1.359) 11.356 3.257 ( 8.375 -6.388 -20.912) 23.415 3.484 ( 6.352 -7.874 -8.898) 13.473 4.448 ( 5.434 -5.421 11.411) 13.752 4.790 ( 7.214 -2.520 16.033) 17.761 5.010 ( 8.677 -7.407 -1.736) 11.539 5.028 ( 10.205 -7.301 -0.488) 12.557 5.571 ( 37.345 -11.668 10.088) 40.405 5.785 ( 15.390 -11.215 21.078) 28.406 5.824 ( 42.715 -9.029 11.342) 45.108 6.245 ( 10.592 -13.760 -0.920) 17.389 6.496 ( 37.314 -7.085 1.071) 37.996 6.536 ( 7.608 -10.531 0.891) 13.022 6.700 ( 12.682 -29.628 -4.743) 32.576 6.873 ( 10.114 -19.803 -0.771) 22.250 8.326 ( 4.085 -16.311 -11.708) 20.490 8.825 ( -2.913 -7.495 9.219) 12.233 ======================= Grid point 110 (54/90) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 0.000 -5.819 2.049) 6.170 1.377 ( 0.000 -10.873 0.079) 10.873 1.526 ( 0.000 -3.752 -1.305) 3.972 1.750 ( -0.000 -12.513 6.330) 14.023 2.436 ( 0.000 -3.287 -9.812) 10.347 2.508 ( 0.000 -9.361 0.435) 9.371 2.546 ( 0.000 -11.551 -6.383) 13.197 2.730 ( 0.000 -10.464 -1.942) 10.643 3.084 ( -0.000 -2.999 1.871) 3.534 3.085 ( 0.000 -9.710 -3.594) 10.354 3.485 ( 0.000 -0.745 -0.795) 1.090 4.550 ( -0.000 0.618 1.913) 2.010 4.670 ( -0.000 -8.048 5.880) 9.967 4.686 ( -0.000 -7.038 4.062) 8.126 4.864 ( 0.000 -5.406 -0.715) 5.453 5.323 ( -0.000 -8.313 4.480) 9.443 5.344 ( 0.000 6.137 -3.833) 7.236 5.987 ( 0.000 -34.604 4.010) 34.835 6.234 ( -0.000 -17.048 9.066) 19.308 6.360 ( 0.000 -20.030 2.411) 20.174 6.452 ( -0.000 -6.843 20.456) 21.570 6.777 ( -0.000 -10.685 8.007) 13.352 8.083 ( 0.000 -27.657 -10.254) 29.497 9.110 ( -0.000 -2.827 4.966) 5.714 ======================= Grid point 111 (55/90) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 13.578 -14.638 1.447) 20.019 1.107 ( 10.036 -12.256 5.033) 16.621 1.573 ( 10.830 -9.241 5.498) 15.261 1.648 ( 14.337 -9.166 0.866) 17.038 2.213 ( 2.768 -15.353 -0.274) 15.603 2.241 ( -1.659 -5.025 -7.344) 9.052 2.406 ( -3.417 -14.962 -0.752) 15.365 2.540 ( 8.846 -8.587 -7.209) 14.281 2.827 ( -5.419 0.614 0.241) 5.459 3.154 ( 7.083 -6.353 1.788) 9.682 4.056 ( 50.183 -3.352 -3.367) 50.407 4.437 ( 0.071 -5.607 5.243) 7.676 4.681 ( 9.266 -4.256 -3.667) 10.836 4.706 ( 5.704 -13.628 1.221) 14.823 4.771 ( 9.745 -7.475 4.151) 12.964 5.149 ( 12.146 -42.106 -3.148) 43.936 5.398 ( 23.170 -12.324 12.038) 28.872 5.769 ( 22.607 -3.600 -0.088) 22.893 5.841 ( 6.978 -23.341 6.684) 25.262 6.102 ( 8.255 -16.663 14.492) 23.576 6.301 ( 2.062 -9.158 19.345) 21.502 6.498 ( 0.762 -15.575 11.425) 19.331 7.580 ( 3.050 -19.263 -16.900) 25.806 8.944 ( -4.952 -5.595 7.364) 10.491 ======================= Grid point 116 (56/90) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( -6.660 6.660 3.536) 10.060 1.747 ( -3.363 3.363 -0.175) 4.760 1.833 ( 6.470 -6.470 -0.303) 9.155 2.178 ( 8.104 -8.104 -2.433) 11.716 2.374 ( -8.970 8.969 -2.032) 12.846 2.424 ( -4.585 4.586 4.958) 8.163 2.582 ( -5.707 5.707 0.181) 8.073 2.638 ( -4.136 4.136 -4.617) 7.453 3.102 ( -6.347 6.346 -9.921) 13.379 3.407 ( -1.275 1.276 -6.582) 6.825 4.794 ( -6.279 6.280 2.515) 9.230 4.888 ( -5.996 5.995 12.631) 15.213 5.206 ( -6.817 6.818 -3.997) 10.437 5.270 ( -6.170 6.170 -1.581) 8.868 6.289 ( -17.988 17.987 11.922) 28.093 6.326 ( -15.487 15.488 18.295) 28.538 6.663 ( -23.949 23.949 5.927) 34.384 6.723 ( -8.496 8.495 -4.679) 12.893 6.809 ( -2.429 2.441 -2.495) 4.252 6.862 ( -7.265 7.256 -15.096) 18.257 7.099 ( -8.239 8.238 -13.547) 17.868 7.359 ( -19.701 19.701 -3.777) 28.117 8.252 ( -19.779 19.778 4.236) 28.290 8.894 ( -2.751 2.751 3.074) 4.959 ======================= Grid point 119 (57/90) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 0.000 -6.684 -3.889) 7.734 0.701 ( 0.000 -11.651 -0.441) 11.659 1.324 ( 0.000 -4.263 -0.373) 4.279 1.372 ( 0.000 -19.927 -2.380) 20.069 1.581 ( 0.000 -23.961 -9.394) 25.737 1.784 ( 0.000 -11.129 -14.331) 18.145 2.057 ( 0.000 -16.667 1.279) 16.716 2.375 ( -0.000 -0.015 6.779) 6.779 2.991 ( -0.000 -3.159 3.364) 4.615 2.993 ( -0.000 -1.783 3.894) 4.282 3.398 ( 0.000 -0.974 -2.991) 3.145 3.945 ( 0.000 -45.210 -1.562) 45.237 4.505 ( -0.000 3.811 -0.116) 3.813 4.522 ( 0.000 -1.850 -1.305) 2.264 4.534 ( -0.000 -2.980 2.816) 4.100 4.652 ( -0.000 0.661 4.400) 4.450 4.998 ( 0.000 -14.854 -3.225) 15.200 5.444 ( 0.000 2.447 -4.610) 5.219 5.517 ( -0.000 -14.681 12.909) 19.549 5.733 ( 0.000 -27.389 2.858) 27.537 6.424 ( -0.000 -5.412 11.497) 12.707 6.566 ( -0.000 -5.665 18.647) 19.489 7.071 ( 0.000 -4.668 -10.441) 11.437 9.024 ( -0.000 -3.714 6.157) 7.190 ======================= Grid point 123 (58/90) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 3.507 5.432 -2.289) 6.859 1.719 ( -1.788 -8.862 -2.684) 9.430 1.801 ( 0.015 1.695 3.450) 3.844 2.005 ( -6.216 -14.577 1.538) 15.922 2.492 ( 3.479 11.052 -0.934) 11.624 2.510 ( 2.319 10.002 -2.154) 10.491 2.672 ( 2.191 2.714 1.893) 3.969 2.726 ( 3.032 0.841 4.425) 5.430 3.183 ( 1.703 7.387 9.337) 12.027 3.440 ( 1.329 -1.883 6.669) 7.056 4.874 ( 1.744 8.057 -5.174) 9.733 5.004 ( 4.920 3.775 -9.059) 10.978 5.285 ( 0.924 5.772 2.722) 6.448 5.339 ( 1.085 6.016 0.723) 6.156 6.511 ( 5.901 16.781 -13.906) 22.579 6.535 ( 5.835 11.446 -16.302) 20.756 6.744 ( -3.153 6.293 1.817) 7.270 6.817 ( 0.706 5.483 0.929) 5.606 6.968 ( 6.394 25.797 4.101) 26.892 7.115 ( 8.919 20.206 1.622) 22.147 7.187 ( 1.149 7.931 12.763) 15.070 7.557 ( 2.849 27.945 1.864) 28.151 8.629 ( 12.539 10.025 -1.210) 16.099 8.978 ( 3.545 0.387 -1.778) 3.985 ======================= Grid point 124 (59/90) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 2.913 -2.913 -0.144) 4.121 1.713 ( 6.536 -6.537 -3.078) 9.743 1.751 ( -0.710 0.707 2.609) 2.795 1.794 ( -0.141 0.144 -0.238) 0.312 2.661 ( -1.852 1.851 -2.519) 3.633 2.668 ( -1.334 1.335 -2.332) 3.000 2.709 ( -4.323 4.323 4.380) 7.520 2.747 ( -2.496 2.496 6.639) 7.519 3.293 ( -4.122 4.119 7.929) 9.840 3.410 ( 1.513 -1.510 7.718) 8.008 4.991 ( -4.087 4.090 -7.564) 9.520 5.088 ( 0.600 -0.602 -5.730) 5.793 5.345 ( -3.484 3.482 0.180) 4.929 5.396 ( -1.216 1.217 0.283) 1.743 6.647 ( -2.158 2.156 -9.898) 10.357 6.658 ( -0.915 0.917 -10.854) 10.931 6.865 ( -5.228 5.226 -8.443) 11.222 6.873 ( -5.053 5.054 -4.469) 8.429 7.240 ( -4.119 4.115 8.712) 10.478 7.245 ( -4.553 4.558 12.564) 14.119 7.646 ( -13.973 13.974 2.195) 19.883 7.824 ( -5.306 5.306 -2.002) 7.766 8.875 ( -8.575 8.575 0.450) 12.135 9.009 ( -1.039 1.039 -1.244) 1.925 ======================= Grid point 138 (60/90) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -0.000 6.817 0.000) 6.817 1.190 ( -0.000 12.250 0.000) 12.250 1.550 ( -0.000 3.905 0.000) 3.905 2.077 ( -0.000 3.996 0.000) 3.996 2.215 ( -0.000 19.024 0.000) 19.024 2.441 ( -0.000 16.157 0.000) 16.157 2.480 ( -0.000 11.392 0.000) 11.392 3.177 ( 0.000 -0.036 -0.000) 0.036 3.204 ( -0.000 2.787 0.000) 2.787 3.371 ( -0.000 13.594 0.000) 13.594 3.393 ( -0.000 1.743 0.000) 1.743 4.097 ( -0.000 10.176 0.000) 10.176 4.690 ( 0.000 -2.636 -0.000) 2.636 4.795 ( -0.000 5.176 0.000) 5.176 4.823 ( -0.000 2.275 0.000) 2.275 5.174 ( 0.000 -3.861 -0.000) 3.861 5.232 ( -0.000 15.781 0.000) 15.781 5.390 ( -0.000 8.804 0.000) 8.804 6.274 ( -0.000 5.595 0.000) 5.595 6.714 ( -0.000 2.339 0.000) 2.339 6.977 ( -0.000 9.041 0.000) 9.041 7.178 ( -0.000 7.018 0.000) 7.018 7.802 ( -0.000 40.512 0.000) 40.512 9.073 ( -0.000 1.087 0.000) 1.087 ======================= Grid point 139 (61/90) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 21.289 1.330 -0.000) 21.331 1.376 ( 2.290 4.660 -0.000) 5.192 1.813 ( 16.783 2.597 -0.000) 16.983 2.090 ( 2.609 -2.154 0.000) 3.383 2.374 ( -13.401 6.181 -0.000) 14.757 2.679 ( -0.669 6.750 -0.000) 6.783 2.748 ( 0.892 7.727 -0.000) 7.778 2.819 ( -19.050 -3.249 0.000) 19.326 3.499 ( 13.609 -0.792 -0.000) 13.632 3.598 ( 5.557 3.593 -0.000) 6.617 4.103 ( 57.434 6.194 -0.000) 57.768 4.214 ( -3.297 7.323 -0.000) 8.031 4.631 ( 0.778 -0.668 0.000) 1.025 5.043 ( 15.525 -1.163 -0.000) 15.569 5.046 ( 21.235 -6.787 -0.000) 22.293 5.518 ( 6.292 6.921 -0.000) 9.354 5.537 ( 7.383 0.677 -0.000) 7.414 5.620 ( 41.793 0.933 -0.000) 41.803 6.400 ( 8.115 -2.817 -0.000) 8.590 6.780 ( 4.467 -2.495 0.000) 5.116 7.082 ( 1.900 0.903 -0.000) 2.104 7.239 ( 0.424 -0.836 0.000) 0.938 8.437 ( 1.207 19.854 -0.000) 19.890 9.023 ( -3.633 -0.339 0.000) 3.649 ======================= Grid point 140 (62/90) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 6.471 -0.951 -0.000) 6.541 1.571 ( 12.116 -3.007 -0.000) 12.484 2.098 ( -5.898 -0.693 0.000) 5.939 2.209 ( 4.151 0.061 -0.000) 4.151 2.213 ( 18.275 -0.365 -0.000) 18.279 2.339 ( -19.421 -2.084 0.000) 19.532 2.685 ( -0.717 -4.950 0.000) 5.002 2.761 ( -2.629 -2.761 0.000) 3.812 3.686 ( 10.543 -4.815 0.000) 11.591 3.721 ( 7.608 -4.273 0.000) 8.726 4.334 ( 3.338 4.384 -0.000) 5.511 4.577 ( 1.470 -4.375 0.000) 4.615 5.141 ( 15.712 -4.037 -0.000) 16.222 5.205 ( 8.306 -6.279 0.000) 10.412 5.573 ( 31.855 0.796 -0.000) 31.865 5.726 ( 16.548 -7.500 0.000) 18.168 5.908 ( 48.902 -5.742 -0.000) 49.238 6.458 ( 12.205 -7.122 0.000) 14.131 6.586 ( 44.478 -3.946 -0.000) 44.653 6.746 ( 5.256 -9.261 0.000) 10.649 7.144 ( 12.398 -9.115 0.000) 15.389 7.205 ( 7.019 -9.756 0.000) 12.018 8.625 ( 1.859 -2.410 0.000) 3.043 8.905 ( -2.109 -7.201 0.000) 7.504 ======================= Grid point 141 (63/90) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 5.564 -5.564 0.000) 7.869 1.596 ( 5.565 -5.565 0.000) 7.871 2.025 ( -11.114 7.033 -0.000) 13.152 2.025 ( -7.034 11.114 -0.000) 13.153 2.441 ( 5.593 -14.441 0.000) 15.486 2.441 ( 14.440 -5.593 0.000) 15.486 2.586 ( 0.745 -8.110 0.000) 8.144 2.586 ( 8.110 -0.745 0.000) 8.144 3.744 ( 7.696 -7.729 0.000) 10.907 3.744 ( 7.730 -7.696 0.000) 10.907 4.482 ( 1.672 -3.126 0.000) 3.545 4.482 ( 3.126 -1.672 0.000) 3.545 5.212 ( 7.771 -7.771 0.000) 10.990 5.212 ( 7.776 -7.776 0.000) 10.996 5.802 ( 12.102 -12.102 0.000) 17.114 5.802 ( 12.103 -12.103 0.000) 17.116 6.534 ( 12.162 -12.162 0.000) 17.199 6.534 ( 12.165 -12.165 0.000) 17.203 6.992 ( 10.424 -35.828 0.000) 37.313 6.993 ( 35.828 -10.424 0.000) 37.313 7.096 ( 12.985 -20.300 0.000) 24.098 7.096 ( 20.301 -12.986 0.000) 24.099 8.663 ( 4.604 -9.351 0.000) 10.423 8.663 ( 9.350 -4.604 0.000) 10.422 ======================= Grid point 148 (64/90) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( -0.000 -2.447 2.515) 3.509 1.435 ( -0.000 -1.640 3.165) 3.565 1.602 ( 0.000 -1.099 -1.286) 1.692 1.959 ( 0.000 -8.723 -0.369) 8.731 2.657 ( 0.000 -0.608 -7.778) 7.802 2.696 ( -0.000 1.146 1.263) 1.705 2.781 ( 0.000 -3.386 -3.820) 5.105 2.858 ( 0.000 -3.401 -10.962) 11.477 3.160 ( 0.000 -3.273 -2.595) 4.177 3.408 ( 0.000 -6.109 -9.575) 11.358 3.473 ( -0.000 0.963 1.503) 1.785 4.557 ( 0.000 -1.891 -1.183) 2.231 4.591 ( -0.000 -3.204 14.313) 14.667 4.755 ( -0.000 -6.817 3.539) 7.681 4.837 ( -0.000 -0.401 9.910) 9.918 5.265 ( -0.000 6.786 -1.892) 7.045 5.401 ( 0.000 -5.711 1.461) 5.895 5.753 ( -0.000 -5.424 32.996) 33.439 6.268 ( -0.000 -8.815 6.107) 10.724 6.600 ( 0.000 -8.357 -3.152) 8.932 6.877 ( 0.000 -12.935 -3.384) 13.370 7.050 ( 0.000 -16.368 -3.243) 16.686 8.576 ( 0.000 -5.440 -3.782) 6.625 9.042 ( -0.000 -2.646 5.644) 6.233 ======================= Grid point 149 (65/90) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 19.378 -6.789 2.271) 20.658 1.306 ( 3.714 -10.580 3.476) 11.740 1.755 ( 9.951 -10.726 0.005) 14.632 1.790 ( 15.161 -6.775 -0.701) 16.620 2.430 ( -11.963 -1.893 -5.955) 13.497 2.508 ( -1.717 -13.506 -1.636) 13.713 2.630 ( -9.332 -3.026 0.425) 9.820 2.721 ( -3.394 -9.972 1.658) 10.663 3.101 ( 5.565 -7.503 -15.909) 18.449 3.334 ( 8.705 -9.826 -3.993) 13.721 4.153 ( 50.833 -3.649 1.184) 50.978 4.438 ( 4.961 -5.342 7.048) 10.140 4.706 ( 15.587 0.097 2.422) 15.775 4.831 ( 9.268 -5.279 8.650) 13.733 4.869 ( 10.856 -7.263 4.032) 13.669 5.317 ( 15.618 -12.902 12.357) 23.729 5.571 ( 6.553 -17.190 27.449) 33.043 5.758 ( 30.903 1.984 0.881) 30.979 6.087 ( 5.196 -14.007 1.714) 15.038 6.420 ( 4.922 -13.243 -0.726) 14.146 6.498 ( 6.439 -28.507 -3.016) 29.381 6.730 ( 4.423 -20.181 1.194) 20.695 8.295 ( 0.010 -19.036 -12.429) 22.734 8.906 ( -4.059 -7.657 10.684) 13.757 ======================= Grid point 150 (66/90) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 13.035 -13.035 4.448) 18.964 1.242 ( 13.607 -13.608 1.895) 19.337 1.886 ( 12.790 -12.791 -0.178) 18.089 1.890 ( 13.601 -13.601 -2.063) 19.345 2.270 ( -3.923 3.923 -5.415) 7.753 2.339 ( 5.599 -5.599 0.539) 7.936 2.395 ( 7.825 -7.825 1.926) 11.232 2.515 ( -4.790 4.790 5.946) 9.013 3.098 ( 9.051 -9.051 -17.339) 21.552 3.316 ( 8.658 -8.658 -4.148) 12.928 4.331 ( 5.645 -5.645 10.162) 12.922 4.680 ( 9.402 -9.402 14.227) 19.473 4.849 ( 9.985 -9.987 1.208) 14.174 4.860 ( 8.119 -8.117 2.224) 11.694 5.257 ( 20.640 -20.640 13.667) 32.230 5.350 ( 28.175 -28.174 1.183) 39.863 5.731 ( 18.602 -18.647 12.868) 29.315 5.737 ( 23.412 -23.367 5.675) 33.561 6.150 ( 15.085 -15.085 -1.733) 21.403 6.278 ( 16.913 -16.912 -0.907) 23.935 6.373 ( 18.465 -18.465 2.031) 26.192 6.408 ( 10.174 -10.176 6.070) 15.617 8.052 ( 9.863 -9.863 -19.309) 23.820 8.713 ( 2.633 -2.633 13.798) 14.292 ======================= Grid point 157 (67/90) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 0.000 -7.718 2.502) 8.113 1.032 ( 0.000 -22.717 2.618) 22.868 1.438 ( 0.000 -4.770 -1.697) 5.063 1.501 ( -0.000 -11.381 11.530) 16.201 2.196 ( 0.000 -19.573 -0.075) 19.573 2.283 ( 0.000 -13.653 -10.336) 17.124 2.351 ( 0.000 -5.245 -9.803) 11.118 2.461 ( 0.000 -15.911 -2.271) 16.072 2.959 ( 0.000 -2.792 0.978) 2.958 3.004 ( -0.000 -4.643 3.494) 5.811 3.466 ( 0.000 -1.048 -1.695) 1.993 4.499 ( -0.000 -7.667 4.558) 8.920 4.556 ( -0.000 -4.071 4.276) 5.904 4.568 ( -0.000 -0.488 2.427) 2.475 4.698 ( 0.000 -12.484 -0.243) 12.487 5.037 ( 0.000 -41.224 -6.739) 41.771 5.194 ( -0.000 -16.409 14.218) 21.712 5.453 ( 0.000 4.594 -3.961) 6.066 5.793 ( 0.000 -24.271 4.695) 24.721 6.017 ( -0.000 -18.597 13.115) 22.756 6.285 ( -0.000 -8.468 22.020) 23.592 6.491 ( -0.000 -16.796 12.264) 20.797 7.554 ( 0.000 -21.140 -16.536) 26.839 9.008 ( -0.000 -7.413 9.539) 12.080 ======================= Grid point 158 (68/90) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 12.439 -12.439 4.374) 18.127 0.893 ( 11.185 -11.185 6.901) 17.257 1.404 ( 9.779 -9.779 1.494) 13.910 1.442 ( 6.965 -6.965 1.983) 10.047 1.923 ( 13.476 -13.476 -8.383) 20.820 2.076 ( 5.722 -5.722 -2.055) 8.348 2.262 ( 1.607 -1.607 -0.009) 2.273 2.347 ( 10.645 -10.645 -9.819) 17.973 2.850 ( -1.719 1.719 4.000) 4.681 3.033 ( 6.077 -6.077 3.685) 9.351 3.960 ( 23.606 -23.606 -5.687) 33.865 4.037 ( 26.721 -26.721 3.779) 37.978 4.376 ( -0.405 0.405 5.581) 5.610 4.589 ( 5.535 -5.535 -0.682) 7.858 4.595 ( 5.723 -5.723 -0.628) 8.119 4.671 ( 6.074 -6.074 3.729) 9.365 5.222 ( 15.950 -15.950 0.487) 22.562 5.382 ( 10.613 -10.613 13.973) 20.506 5.642 ( 9.567 -9.567 -0.935) 13.562 5.788 ( 11.517 -11.517 7.732) 18.029 6.167 ( 4.076 -4.076 24.065) 24.746 6.271 ( 6.841 -6.841 11.202) 14.802 7.339 ( 6.221 -6.221 -15.600) 17.909 8.849 ( 3.399 -3.399 12.747) 13.623 ======================= Grid point 166 (69/90) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 0.000 -0.000 -5.304) 5.304 0.564 ( 0.000 -0.000 -5.304) 5.304 1.226 ( 0.000 -0.000 -31.215) 31.215 1.275 ( 0.000 -0.000 -1.160) 1.160 1.275 ( 0.000 -0.000 -1.160) 1.160 1.668 ( 0.000 -0.000 -14.997) 14.997 1.668 ( 0.000 -0.000 -14.997) 14.997 2.411 ( -0.000 0.000 7.071) 7.071 2.957 ( -0.000 0.000 3.456) 3.456 2.957 ( -0.000 0.000 3.456) 3.456 3.388 ( 0.000 -0.000 -3.086) 3.086 3.388 ( 0.000 -0.000 -3.086) 3.086 4.504 ( -0.000 0.000 2.746) 2.746 4.504 ( -0.000 0.000 2.746) 2.746 4.659 ( -0.000 0.000 4.454) 4.454 4.659 ( -0.000 0.000 4.454) 4.454 4.797 ( 0.000 -0.000 -2.865) 2.865 5.353 ( -0.000 0.000 9.564) 9.564 5.469 ( 0.000 -0.000 -4.598) 4.598 5.469 ( 0.000 -0.000 -4.598) 4.598 6.364 ( -0.000 0.000 12.975) 12.975 6.505 ( -0.000 0.000 20.551) 20.551 7.030 ( 0.000 -0.000 -9.799) 9.799 8.968 ( -0.000 0.000 13.854) 13.854 ======================= Grid point 170 (70/90) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( -2.267 -2.267 -1.703) 3.630 1.700 ( -0.511 -0.511 -2.709) 2.803 1.761 ( -5.133 -5.133 2.082) 7.551 1.814 ( -0.793 -0.793 1.641) 1.988 2.640 ( 3.505 3.505 -3.174) 5.886 2.646 ( 3.594 3.594 -1.431) 5.280 2.742 ( 2.068 2.068 4.145) 5.072 2.751 ( 1.408 1.408 6.010) 6.331 3.302 ( 3.717 3.717 8.706) 10.170 3.404 ( -1.386 -1.386 7.324) 7.582 5.004 ( 3.767 3.767 -5.726) 7.821 5.055 ( 1.658 1.658 -9.269) 9.561 5.365 ( 1.984 1.984 1.989) 3.439 5.400 ( 0.628 0.628 0.526) 1.033 6.650 ( 1.983 1.983 -10.568) 10.934 6.659 ( 1.557 1.557 -10.221) 10.456 6.862 ( 4.042 4.042 -4.213) 7.101 6.907 ( 2.494 2.494 -5.940) 6.909 7.201 ( 6.197 6.197 10.869) 13.963 7.283 ( 2.361 2.361 11.126) 11.616 7.615 ( 15.266 15.266 -1.078) 21.616 7.857 ( 3.730 3.730 1.560) 5.501 8.863 ( 9.516 9.516 -0.966) 13.493 9.009 ( 1.260 1.260 -1.010) 2.048 ======================= Grid point 184 (71/90) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -0.000 2.106 0.000) 2.106 1.371 ( -0.000 5.586 0.000) 5.586 1.608 ( -0.000 1.746 0.000) 1.746 2.075 ( 0.000 -2.876 -0.000) 2.876 2.534 ( -0.000 12.041 0.000) 12.041 2.685 ( -0.000 7.471 0.000) 7.471 2.688 ( -0.000 8.019 0.000) 8.019 3.144 ( 0.000 -3.330 -0.000) 3.330 3.231 ( 0.000 -0.278 -0.000) 0.278 3.426 ( -0.000 1.510 0.000) 1.510 3.560 ( -0.000 4.805 0.000) 4.805 4.282 ( -0.000 7.518 0.000) 7.518 4.631 ( 0.000 -3.085 -0.000) 3.085 4.808 ( 0.000 -3.524 -0.000) 3.524 4.828 ( 0.000 -2.839 -0.000) 2.839 5.163 ( -0.000 3.633 0.000) 3.633 5.464 ( -0.000 6.453 0.000) 6.453 5.470 ( 0.000 -0.732 -0.000) 0.732 6.315 ( 0.000 -1.830 -0.000) 1.830 6.732 ( 0.000 -1.468 -0.000) 1.468 7.065 ( 0.000 -0.868 -0.000) 0.868 7.238 ( 0.000 -2.014 -0.000) 2.014 8.425 ( -0.000 20.440 0.000) 20.440 9.064 ( 0.000 -2.206 -0.000) 2.206 ======================= Grid point 185 (72/90) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 20.926 -2.431 -0.000) 21.067 1.403 ( 2.288 -2.258 0.000) 3.215 1.834 ( 17.443 -0.589 -0.000) 17.453 1.992 ( 3.819 -7.929 0.000) 8.800 2.461 ( -14.945 2.622 0.000) 15.173 2.711 ( -5.687 -3.222 0.000) 6.536 2.743 ( -15.584 -5.032 0.000) 16.376 2.812 ( -1.011 -1.443 0.000) 1.762 3.439 ( 13.870 -5.195 -0.000) 14.812 3.584 ( 5.151 -5.152 0.000) 7.285 4.184 ( 57.465 1.003 -0.000) 57.474 4.320 ( -2.298 3.108 -0.000) 3.866 4.617 ( 6.568 -0.294 -0.000) 6.575 4.882 ( 17.947 -9.123 0.000) 20.132 4.964 ( 16.239 -5.991 -0.000) 17.309 5.436 ( 9.996 -9.927 0.000) 14.088 5.544 ( 5.944 -3.854 0.000) 7.084 5.684 ( 36.518 4.092 -0.000) 36.746 6.279 ( 6.920 -8.502 0.000) 10.963 6.661 ( 3.206 -9.528 0.000) 10.053 6.968 ( 5.578 -13.113 0.000) 14.250 7.102 ( 3.152 -13.103 0.000) 13.477 8.615 ( -0.201 -1.224 0.000) 1.240 8.953 ( -2.189 -6.737 0.000) 7.084 ======================= Grid point 186 (73/90) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 9.400 -7.413 0.000) 11.972 1.452 ( 11.528 -9.235 0.000) 14.771 2.022 ( 14.924 -5.534 -0.000) 15.917 2.159 ( 14.615 -5.736 -0.000) 15.700 2.267 ( -7.748 5.070 -0.000) 9.260 2.335 ( -11.736 1.392 0.000) 11.819 2.503 ( -0.013 -11.533 0.000) 11.533 2.617 ( -2.968 -11.194 0.000) 11.581 3.546 ( 11.502 -9.002 0.000) 14.606 3.573 ( 9.306 -10.128 0.000) 13.754 4.376 ( 4.437 -0.408 -0.000) 4.456 4.457 ( 3.562 -7.226 0.000) 8.056 5.005 ( 13.086 -8.409 0.000) 15.555 5.049 ( 8.663 -9.210 0.000) 12.644 5.505 ( 17.970 -13.227 0.000) 22.313 5.526 ( 15.425 -7.401 0.000) 17.109 5.761 ( 61.027 -7.074 -0.000) 61.436 6.274 ( 12.086 -11.829 0.000) 16.912 6.487 ( 37.252 -6.480 -0.000) 37.812 6.518 ( 7.949 -12.989 0.000) 15.229 6.745 ( 12.906 -30.860 0.000) 33.450 6.880 ( 9.887 -22.363 0.000) 24.451 8.491 ( 4.422 -7.620 0.000) 8.810 8.681 ( -3.056 -13.920 0.000) 14.252 ======================= Grid point 195 (74/90) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -0.000 -6.282 2.871) 6.907 1.300 ( -0.000 -12.389 5.581) 13.588 1.555 ( 0.000 -3.507 -1.447) 3.794 1.700 ( 0.000 -16.783 0.610) 16.794 2.527 ( 0.000 -13.052 -3.045) 13.402 2.625 ( 0.000 -7.496 -2.314) 7.845 2.679 ( 0.000 -6.460 -8.433) 10.623 2.745 ( 0.000 -7.662 -4.851) 9.069 3.073 ( 0.000 -5.368 -0.445) 5.386 3.202 ( 0.000 -12.883 -8.233) 15.289 3.486 ( -0.000 0.252 0.516) 0.574 4.485 ( -0.000 -6.669 12.167) 13.875 4.531 ( 0.000 -0.792 0.166) 0.809 4.615 ( -0.000 -6.590 3.393) 7.412 4.794 ( -0.000 -4.341 12.025) 12.785 5.206 ( -0.000 -13.955 9.103) 16.662 5.400 ( -0.000 6.318 -2.209) 6.693 5.509 ( -0.000 -18.437 28.502) 33.945 6.035 ( 0.000 -13.973 2.822) 14.255 6.361 ( 0.000 -17.865 -2.508) 18.040 6.439 ( 0.000 -24.812 -1.414) 24.852 6.687 ( 0.000 -20.158 2.571) 20.321 8.298 ( 0.000 -19.547 -12.795) 23.362 8.952 ( -0.000 -6.994 11.503) 13.463 ======================= Grid point 196 (75/90) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 15.452 -13.378 4.197) 20.865 0.994 ( 8.019 -19.245 5.946) 21.681 1.506 ( 15.417 -9.546 1.528) 18.198 1.664 ( 14.356 -8.745 -1.590) 16.885 2.190 ( 2.820 -15.272 1.295) 15.584 2.362 ( -4.103 -9.277 -4.760) 11.205 2.420 ( -4.387 -11.814 -1.124) 12.653 2.600 ( -1.967 -3.390 1.918) 4.363 2.932 ( 5.469 -8.336 -10.870) 14.750 3.138 ( 9.155 -9.298 0.401) 13.055 4.061 ( 42.501 -4.942 3.708) 42.948 4.317 ( 5.412 -6.573 6.922) 10.973 4.653 ( 9.235 -9.198 7.226) 14.904 4.686 ( 9.711 -9.094 1.081) 13.348 4.708 ( 13.430 -8.485 3.745) 16.321 4.997 ( 15.431 -20.510 17.659) 31.154 5.177 ( 12.895 -15.823 6.481) 21.416 5.655 ( 4.815 -25.737 7.357) 27.198 5.802 ( 19.610 -4.651 -1.816) 20.236 5.948 ( 7.662 -18.005 1.062) 19.596 6.136 ( 6.362 -17.518 1.840) 18.728 6.322 ( 2.510 -16.141 8.391) 18.364 7.925 ( 3.435 -15.881 -20.463) 26.129 8.719 ( -2.227 -10.255 16.583) 19.625 ======================= Grid point 204 (76/90) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( -0.000 -6.173 3.014) 6.869 0.651 ( -0.000 -8.430 4.144) 9.393 1.319 ( -0.000 -4.983 3.771) 6.249 1.350 ( 0.000 -3.523 -2.248) 4.179 1.792 ( 0.000 -18.356 -8.413) 20.192 2.041 ( 0.000 -9.364 -13.136) 16.132 2.167 ( 0.000 -11.691 -5.675) 12.995 2.257 ( -0.000 -3.930 1.783) 4.315 2.915 ( -0.000 -2.466 4.458) 5.094 2.917 ( -0.000 -3.540 4.504) 5.728 3.447 ( 0.000 -0.748 -2.167) 2.293 3.959 ( 0.000 -45.125 0.344) 45.126 4.428 ( -0.000 0.651 4.845) 4.889 4.476 ( -0.000 -2.768 3.430) 4.408 4.579 ( -0.000 0.465 3.361) 3.393 4.591 ( 0.000 -5.475 -1.718) 5.738 5.007 ( 0.000 -11.022 4.469) 11.893 5.332 ( -0.000 -16.451 7.844) 18.225 5.524 ( 0.000 2.424 -3.938) 4.624 5.651 ( 0.000 -13.509 5.162) 14.462 6.128 ( -0.000 -7.711 26.597) 27.692 6.205 ( -0.000 -10.059 11.452) 15.243 7.282 ( 0.000 -7.262 -13.920) 15.700 8.815 ( -0.000 -11.213 16.328) 19.807 ======================= Grid point 231 (77/90) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 0.000 -2.548 -0.000) 2.548 1.405 ( 0.000 -2.590 -0.000) 2.590 1.615 ( 0.000 -1.039 -0.000) 1.039 1.961 ( 0.000 -8.986 -0.000) 8.986 2.681 ( -0.000 2.482 0.000) 2.482 2.745 ( 0.000 -2.777 -0.000) 2.777 2.764 ( -0.000 0.437 0.000) 0.437 3.039 ( 0.000 -7.205 -0.000) 7.205 3.189 ( 0.000 -3.812 -0.000) 3.812 3.455 ( -0.000 1.408 0.000) 1.408 3.549 ( 0.000 -6.238 -0.000) 6.238 4.383 ( -0.000 2.515 0.000) 2.515 4.573 ( 0.000 -2.495 -0.000) 2.495 4.689 ( 0.000 -8.009 -0.000) 8.009 4.717 ( 0.000 -6.987 -0.000) 6.987 5.283 ( -0.000 7.078 0.000) 7.078 5.361 ( 0.000 -10.168 -0.000) 10.168 5.490 ( 0.000 -3.554 -0.000) 3.554 6.207 ( 0.000 -8.183 -0.000) 8.183 6.627 ( 0.000 -9.173 -0.000) 9.173 6.913 ( 0.000 -14.984 -0.000) 14.984 7.072 ( 0.000 -14.663 -0.000) 14.663 8.619 ( 0.000 -0.416 -0.000) 0.416 8.977 ( 0.000 -6.554 -0.000) 6.554 ======================= Grid point 232 (78/90) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 20.282 -7.057 -0.000) 21.475 1.267 ( 4.398 -11.822 0.000) 12.613 1.766 ( 7.796 -14.083 0.000) 16.097 1.790 ( 17.916 -3.617 -0.000) 18.277 2.486 ( -11.309 0.050 0.000) 11.309 2.530 ( -2.896 -14.966 0.000) 15.243 2.638 ( -14.718 -4.734 0.000) 15.461 2.689 ( -3.081 -10.831 0.000) 11.260 3.293 ( 13.380 -9.193 0.000) 16.234 3.396 ( 7.355 -12.836 0.000) 14.794 4.133 ( 44.583 -5.539 -0.000) 44.925 4.330 ( -0.406 -2.418 0.000) 2.452 4.618 ( 21.558 -1.093 -0.000) 21.585 4.711 ( 14.275 -6.155 0.000) 15.545 4.825 ( 15.317 -7.527 0.000) 17.066 5.169 ( 11.358 -15.604 0.000) 19.300 5.384 ( 5.132 -11.625 0.000) 12.707 5.750 ( 30.115 1.915 -0.000) 30.176 6.093 ( 6.668 -9.563 0.000) 11.658 6.415 ( 3.246 -14.221 0.000) 14.587 6.526 ( 7.979 -30.996 0.000) 32.006 6.722 ( 5.425 -23.830 0.000) 24.439 8.459 ( -0.220 -11.855 0.000) 11.857 8.754 ( -3.434 -12.961 0.000) 13.408 ======================= Grid point 234 (79/90) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 14.470 -14.470 0.000) 20.464 1.200 ( 14.472 -14.472 0.000) 20.466 1.904 ( 6.884 -19.570 0.000) 20.746 1.904 ( 19.570 -6.884 -0.000) 20.746 2.348 ( 1.865 -13.346 0.000) 13.476 2.348 ( 13.346 -1.865 0.000) 13.476 2.392 ( -5.772 4.816 0.000) 7.517 2.392 ( -4.816 5.772 0.000) 7.517 3.337 ( 11.959 -12.132 0.000) 17.035 3.337 ( 12.132 -11.959 0.000) 17.035 4.308 ( 6.835 -6.837 0.000) 9.668 4.308 ( 6.838 -6.836 0.000) 9.669 4.836 ( 7.971 -11.928 0.000) 14.346 4.836 ( 11.928 -7.971 0.000) 14.346 5.244 ( 14.405 -17.458 0.000) 22.634 5.244 ( 17.460 -14.408 0.000) 22.637 5.664 ( 3.430 -52.584 0.000) 52.696 5.664 ( 52.583 -3.430 -0.000) 52.695 6.243 ( 12.487 -12.487 0.000) 17.660 6.243 ( 12.489 -12.489 0.000) 17.662 6.346 ( 7.566 -28.607 0.000) 29.591 6.346 ( 28.607 -7.566 -0.000) 29.591 8.407 ( 4.496 -7.896 0.000) 9.087 8.407 ( 7.896 -4.496 0.000) 9.086 ======================= Grid point 243 (80/90) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 0.000 -8.435 3.552) 9.152 0.929 ( 0.000 -23.386 7.277) 24.492 1.358 ( 0.000 -13.584 4.026) 14.168 1.471 ( 0.000 -4.455 -1.644) 4.749 2.177 ( 0.000 -19.775 0.732) 19.788 2.433 ( 0.000 -10.647 -5.758) 12.104 2.473 ( 0.000 -15.802 -0.432) 15.808 2.564 ( 0.000 -8.894 -9.346) 12.902 2.952 ( 0.000 -6.303 2.013) 6.617 2.971 ( 0.000 -8.817 -2.052) 9.053 3.483 ( 0.000 -0.439 -0.285) 0.523 4.349 ( -0.000 -6.585 11.247) 13.034 4.490 ( -0.000 -4.338 2.683) 5.101 4.534 ( -0.000 -0.437 1.313) 1.383 4.604 ( -0.000 -18.378 14.694) 23.531 4.848 ( -0.000 -19.523 14.286) 24.192 5.084 ( 0.000 -19.690 2.784) 19.886 5.511 ( 0.000 4.583 -2.232) 5.097 5.669 ( 0.000 -26.004 4.938) 26.469 5.868 ( 0.000 -18.325 2.064) 18.441 6.074 ( 0.000 -18.136 2.095) 18.257 6.297 ( -0.000 -15.961 9.397) 18.522 7.893 ( 0.000 -18.693 -20.120) 27.463 8.751 ( -0.000 -12.981 17.739) 21.981 ======================= Grid point 244 (81/90) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 11.369 -11.369 1.917) 16.193 0.732 ( 8.718 -8.718 9.389) 15.497 1.396 ( 8.640 -8.640 -0.498) 12.229 1.423 ( 7.011 -7.011 0.526) 9.929 1.999 ( 10.540 -10.540 -0.783) 14.926 2.033 ( 6.015 -6.015 3.533) 9.211 2.344 ( 2.319 -2.319 -6.320) 7.120 2.490 ( 7.994 -7.994 -3.116) 11.727 2.815 ( 2.369 -2.369 -1.477) 3.662 2.966 ( 7.693 -7.693 3.758) 11.510 3.935 ( 21.974 -21.974 6.510) 31.751 3.993 ( 20.239 -20.239 4.860) 29.032 4.302 ( 4.362 -4.362 -1.829) 6.434 4.539 ( 3.995 -3.995 1.091) 5.754 4.607 ( 5.571 -5.571 3.049) 8.449 4.649 ( 10.793 -10.793 0.997) 15.296 5.068 ( 7.640 -7.647 18.955) 21.820 5.082 ( 14.919 -14.913 12.156) 24.346 5.701 ( 8.255 -8.255 0.427) 11.682 5.718 ( 6.956 -6.956 -7.930) 12.636 5.845 ( 8.374 -8.374 9.562) 15.221 6.103 ( 6.939 -6.939 8.634) 13.071 7.683 ( 8.292 -8.292 -21.853) 24.801 8.532 ( 7.319 -7.319 21.210) 23.601 ======================= Grid point 252 (82/90) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( -0.000 0.000 3.305) 3.305 0.573 ( -0.000 0.000 3.305) 3.305 1.312 ( 0.000 -0.000 -2.612) 2.612 1.312 ( 0.000 -0.000 -2.612) 2.612 1.680 ( 0.000 -0.000 -17.203) 17.203 1.942 ( 0.000 -0.000 -14.189) 14.189 1.942 ( 0.000 -0.000 -14.189) 14.189 2.237 ( -0.000 0.000 11.425) 11.425 2.879 ( -0.000 0.000 4.858) 4.858 2.879 ( -0.000 0.000 4.858) 4.858 3.439 ( 0.000 -0.000 -2.305) 2.305 3.439 ( 0.000 -0.000 -2.305) 2.305 4.448 ( -0.000 0.000 3.241) 3.241 4.448 ( -0.000 0.000 3.241) 3.241 4.584 ( -0.000 0.000 3.522) 3.522 4.584 ( -0.000 0.000 3.522) 3.522 4.808 ( -0.000 0.000 4.508) 4.508 5.218 ( -0.000 0.000 5.448) 5.448 5.549 ( 0.000 -0.000 -3.918) 3.918 5.549 ( 0.000 -0.000 -3.918) 3.918 6.007 ( -0.000 0.000 31.796) 31.796 6.103 ( -0.000 0.000 13.957) 13.957 7.214 ( 0.000 -0.000 -11.681) 11.681 8.661 ( -0.000 0.000 19.440) 19.440 ======================= Grid point 279 (83/90) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 0.000 -6.543 -0.000) 6.543 1.243 ( 0.000 -14.156 -0.000) 14.156 1.569 ( 0.000 -3.429 -0.000) 3.429 1.696 ( 0.000 -17.319 -0.000) 17.319 2.565 ( 0.000 -15.157 -0.000) 15.157 2.643 ( 0.000 -5.685 -0.000) 5.685 2.701 ( 0.000 -6.934 -0.000) 6.934 2.862 ( 0.000 -9.864 -0.000) 9.864 3.082 ( 0.000 -6.712 -0.000) 6.712 3.319 ( 0.000 -15.564 -0.000) 15.564 3.478 ( -0.000 0.767 0.000) 0.767 4.376 ( 0.000 -3.635 -0.000) 3.635 4.509 ( 0.000 -9.199 -0.000) 9.199 4.536 ( 0.000 -1.215 -0.000) 1.215 4.577 ( 0.000 -6.523 -0.000) 6.523 5.082 ( 0.000 -16.437 -0.000) 16.437 5.335 ( 0.000 -11.536 -0.000) 11.536 5.421 ( -0.000 6.357 0.000) 6.357 6.025 ( 0.000 -9.321 -0.000) 9.321 6.382 ( 0.000 -14.384 -0.000) 14.384 6.444 ( 0.000 -31.619 -0.000) 31.619 6.668 ( 0.000 -24.423 -0.000) 24.423 8.466 ( 0.000 -12.858 -0.000) 12.858 8.792 ( 0.000 -12.132 -0.000) 12.132 ======================= Grid point 281 (84/90) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 15.344 -15.098 0.000) 21.526 0.929 ( 9.619 -20.351 0.000) 22.510 1.497 ( 17.106 -9.906 0.000) 19.767 1.682 ( 14.690 -8.185 0.000) 16.817 2.179 ( 2.281 -17.048 0.000) 17.200 2.384 ( -4.086 -18.690 0.000) 19.132 2.474 ( -3.639 -1.238 0.000) 3.844 2.547 ( -7.926 -4.308 0.000) 9.021 3.086 ( 11.597 -10.808 0.000) 15.852 3.117 ( 9.695 -13.669 0.000) 16.758 3.996 ( 31.820 -7.166 -0.000) 32.617 4.210 ( 2.040 -9.811 0.000) 10.021 4.527 ( 21.340 -4.958 -0.000) 21.908 4.673 ( 11.026 -7.173 0.000) 13.154 4.676 ( 19.419 -0.941 -0.000) 19.442 4.854 ( 14.098 -15.927 0.000) 21.271 5.106 ( 6.225 -14.502 0.000) 15.782 5.607 ( 2.867 -35.944 0.000) 36.058 5.808 ( 20.325 -7.982 -0.000) 21.836 6.004 ( 9.818 -8.658 0.000) 13.090 6.104 ( 4.504 -18.051 0.000) 18.605 6.228 ( 3.877 -21.394 0.000) 21.743 8.231 ( 5.411 -9.323 0.000) 10.780 8.446 ( -3.080 -17.131 0.000) 17.406 ======================= Grid point 292 (85/90) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( -0.000 -7.033 4.622) 8.415 0.577 ( -0.000 -6.591 3.645) 7.532 1.267 ( -0.000 4.033 1.880) 4.450 1.391 ( 0.000 -3.182 -1.866) 3.689 1.844 ( 0.000 -9.160 1.434) 9.272 2.125 ( 0.000 -14.816 3.084) 15.133 2.239 ( 0.000 -7.625 -8.120) 11.139 2.381 ( 0.000 -10.417 -7.223) 12.677 2.839 ( -0.000 -4.398 3.619) 5.696 2.841 ( -0.000 -4.553 3.288) 5.616 3.473 ( 0.000 -0.497 -0.687) 0.848 3.912 ( 0.000 -36.202 4.954) 36.539 4.340 ( -0.000 0.600 3.846) 3.892 4.419 ( -0.000 -2.423 2.461) 3.453 4.534 ( -0.000 0.151 1.574) 1.581 4.574 ( -0.000 -7.660 3.838) 8.567 4.832 ( -0.000 -8.089 10.778) 13.476 5.118 ( -0.000 -21.515 16.804) 27.300 5.581 ( 0.000 2.392 -2.201) 3.251 5.645 ( 0.000 -6.175 -5.951) 8.575 5.766 ( -0.000 -11.518 9.619) 15.006 6.035 ( -0.000 -11.103 8.405) 13.926 7.596 ( 0.000 -10.510 -20.407) 22.955 8.456 ( -0.000 -14.806 22.351) 26.810 ======================= Grid point 328 (86/90) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 0.000 -8.915 -0.000) 8.915 0.846 ( 0.000 -22.913 -0.000) 22.913 1.328 ( 0.000 -15.417 -0.000) 15.417 1.488 ( 0.000 -4.361 -0.000) 4.361 2.175 ( 0.000 -21.828 -0.000) 21.828 2.468 ( 0.000 -16.491 -0.000) 16.491 2.485 ( 0.000 -9.087 -0.000) 9.087 2.660 ( 0.000 -10.154 -0.000) 10.154 2.934 ( 0.000 -7.497 -0.000) 7.497 3.005 ( 0.000 -13.580 -0.000) 13.580 3.484 ( 0.000 -0.138 -0.000) 0.138 4.220 ( 0.000 -12.209 -0.000) 12.209 4.349 ( 0.000 -5.811 -0.000) 5.811 4.465 ( 0.000 -4.588 -0.000) 4.588 4.522 ( 0.000 -0.265 -0.000) 0.265 4.756 ( 0.000 -15.381 -0.000) 15.381 5.047 ( 0.000 -16.258 -0.000) 16.258 5.531 ( -0.000 4.570 0.000) 4.570 5.633 ( 0.000 -39.955 -0.000) 39.955 5.900 ( 0.000 -9.350 -0.000) 9.350 6.058 ( 0.000 -19.401 -0.000) 19.401 6.190 ( 0.000 -18.892 -0.000) 18.892 8.179 ( 0.000 -14.100 -0.000) 14.100 8.484 ( 0.000 -18.451 -0.000) 18.451 ======================= Grid point 330 (87/90) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 8.842 -8.842 0.000) 12.505 0.605 ( 8.845 -8.845 0.000) 12.509 1.411 ( 0.258 -16.051 0.000) 16.053 1.412 ( 16.050 -0.258 -0.000) 16.052 1.997 ( -0.369 -16.971 0.000) 16.975 1.997 ( 16.971 0.369 -0.000) 16.975 2.454 ( 2.017 -4.428 0.000) 4.866 2.454 ( 4.428 -2.017 0.000) 4.866 2.889 ( 8.051 -8.076 0.000) 11.403 2.889 ( 8.076 -8.051 0.000) 11.404 3.878 ( 4.308 -25.885 0.000) 26.241 3.878 ( 25.885 -4.308 0.000) 26.241 4.464 ( 5.708 -13.570 0.000) 14.722 4.464 ( 13.570 -5.708 0.000) 14.721 4.569 ( 4.787 -9.046 0.000) 10.234 4.569 ( 9.046 -4.787 0.000) 10.234 4.920 ( 2.806 -19.550 0.000) 19.750 4.920 ( 19.550 -2.806 -0.000) 19.750 5.732 ( 3.691 -13.395 0.000) 13.894 5.732 ( 13.395 -3.691 0.000) 13.894 5.921 ( 6.779 -6.779 0.000) 9.586 5.922 ( 6.779 -6.779 0.000) 9.587 8.110 ( 7.390 -10.102 0.000) 12.517 8.110 ( 10.102 -7.390 0.000) 12.517 ======================= Grid point 342 (88/90) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( -0.000 0.000 5.383) 5.383 0.483 ( -0.000 0.000 5.383) 5.383 1.357 ( 0.000 -0.000 -1.984) 1.984 1.357 ( 0.000 -0.000 -1.984) 1.984 1.850 ( 0.000 -0.000 -3.268) 3.268 2.027 ( -0.000 0.000 10.465) 10.465 2.158 ( 0.000 -0.000 -8.985) 8.985 2.158 ( 0.000 -0.000 -8.985) 8.985 2.793 ( -0.000 0.000 4.167) 4.167 2.793 ( -0.000 0.000 4.167) 4.167 3.467 ( 0.000 -0.000 -0.800) 0.800 3.467 ( 0.000 -0.000 -0.800) 0.800 4.395 ( -0.000 0.000 2.304) 2.304 4.395 ( -0.000 0.000 2.304) 2.304 4.536 ( -0.000 0.000 1.704) 1.704 4.536 ( -0.000 0.000 1.704) 1.704 4.629 ( -0.000 0.000 11.238) 11.238 4.992 ( -0.000 0.000 24.396) 24.396 5.605 ( 0.000 -0.000 -2.184) 2.184 5.605 ( 0.000 -0.000 -2.184) 2.184 5.614 ( -0.000 0.000 3.266) 3.266 5.898 ( -0.000 0.000 9.259) 9.259 7.485 ( 0.000 -0.000 -18.237) 18.237 8.276 ( -0.000 0.000 22.446) 22.446 ======================= Grid point 380 (89/90) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 0.000 -7.714 -0.000) 7.714 0.538 ( 0.000 -5.880 -0.000) 5.880 1.250 ( -0.000 7.184 0.000) 7.184 1.409 ( 0.000 -3.097 -0.000) 3.097 1.818 ( 0.000 -7.934 -0.000) 7.934 2.095 ( 0.000 -17.643 -0.000) 17.643 2.317 ( 0.000 -6.730 -0.000) 6.730 2.451 ( 0.000 -11.240 -0.000) 11.240 2.803 ( 0.000 -5.039 -0.000) 5.039 2.809 ( 0.000 -6.098 -0.000) 6.098 3.478 ( 0.000 -0.377 -0.000) 0.377 3.841 ( 0.000 -26.227 -0.000) 26.227 4.314 ( -0.000 2.550 0.000) 2.550 4.395 ( 0.000 -2.288 -0.000) 2.288 4.497 ( 0.000 -6.996 -0.000) 6.996 4.520 ( -0.000 0.034 0.000) 0.034 4.737 ( 0.000 -12.906 -0.000) 12.906 4.923 ( 0.000 -25.684 -0.000) 25.684 5.602 ( -0.000 2.378 0.000) 2.378 5.699 ( 0.000 -11.871 -0.000) 11.871 5.773 ( 0.000 -4.460 -0.000) 4.460 5.907 ( 0.000 -12.058 -0.000) 12.058 7.947 ( 0.000 -8.302 -0.000) 8.302 8.087 ( 0.000 -19.002 -0.000) 19.002 ======================= Grid point 431 (90/90) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 0.000 -0.000 -0.003) 0.003 0.425 ( 0.000 -0.000 -0.003) 0.003 1.376 ( 0.000 -0.000 -0.001) 0.001 1.376 ( 0.000 -0.000 -0.001) 0.001 1.894 ( 0.000 -0.000 -3.855) 3.855 1.894 ( -0.000 0.000 3.852) 3.852 2.245 ( 0.000 -0.000 -0.001) 0.001 2.245 ( 0.000 -0.000 -0.001) 0.001 2.750 ( 0.000 -0.000 -0.000) 0.000 2.750 ( 0.000 -0.000 -0.000) 0.000 3.473 ( 0.000 -0.000 -0.001) 0.001 3.473 ( 0.000 -0.000 -0.001) 0.001 4.373 ( 0.000 -0.000 -0.000) 0.000 4.373 ( 0.000 -0.000 -0.000) 0.000 4.521 ( 0.000 -0.000 -0.000) 0.000 4.521 ( 0.000 -0.000 -0.000) 0.000 4.597 ( 0.000 -0.000 -11.384) 11.384 4.597 ( -0.000 0.000 11.378) 11.378 5.626 ( 0.000 -0.000 -0.001) 0.001 5.626 ( 0.000 -0.000 -0.001) 0.001 5.726 ( 0.000 -0.000 -9.849) 9.849 5.726 ( -0.000 0.000 9.841) 9.841 7.862 ( 0.000 -0.000 -22.470) 22.470 7.862 ( -0.000 0.000 22.470) 22.470 =================== 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 3/19440 10.0 124.346 124.346 57.355 0.000 -0.000 -0.000 3/19440 20.0 25.717 25.717 6.045 0.000 -0.000 -0.000 3/19440 30.0 12.419 12.419 2.588 0.000 -0.000 -0.000 3/19440 40.0 7.625 7.625 1.523 0.000 -0.000 -0.000 3/19440 50.0 5.335 5.335 1.057 0.000 -0.000 -0.000 3/19440 60.0 4.080 4.080 0.819 0.000 -0.000 -0.000 3/19440 70.0 3.318 3.318 0.681 0.000 -0.000 -0.000 3/19440 80.0 2.815 2.815 0.591 0.000 -0.000 -0.000 3/19440 90.0 2.458 2.458 0.528 0.000 -0.000 -0.000 3/19440 100.0 2.192 2.192 0.481 0.000 -0.000 -0.000 3/19440 110.0 1.983 1.983 0.443 0.000 -0.000 -0.000 3/19440 120.0 1.815 1.815 0.411 0.000 -0.000 -0.000 3/19440 130.0 1.675 1.675 0.385 0.000 -0.000 -0.000 3/19440 140.0 1.557 1.557 0.362 0.000 -0.000 -0.000 3/19440 150.0 1.455 1.455 0.341 0.000 -0.000 -0.000 3/19440 160.0 1.367 1.367 0.323 0.000 -0.000 -0.000 3/19440 170.0 1.289 1.289 0.307 0.000 -0.000 -0.000 3/19440 180.0 1.219 1.219 0.292 0.000 -0.000 -0.000 3/19440 190.0 1.157 1.157 0.279 0.000 -0.000 -0.000 3/19440 200.0 1.101 1.101 0.266 0.000 -0.000 -0.000 3/19440 210.0 1.050 1.050 0.255 0.000 -0.000 -0.000 3/19440 220.0 1.004 1.004 0.245 0.000 -0.000 -0.000 3/19440 230.0 0.961 0.961 0.235 0.000 -0.000 -0.000 3/19440 240.0 0.922 0.922 0.226 0.000 -0.000 -0.000 3/19440 250.0 0.886 0.886 0.218 0.000 -0.000 -0.000 3/19440 260.0 0.853 0.853 0.210 0.000 -0.000 -0.000 3/19440 270.0 0.822 0.822 0.203 0.000 -0.000 -0.000 3/19440 280.0 0.794 0.794 0.197 0.000 -0.000 -0.000 3/19440 290.0 0.767 0.767 0.190 0.000 -0.000 -0.000 3/19440 300.0 0.742 0.742 0.184 0.000 -0.000 -0.000 3/19440 310.0 0.718 0.718 0.179 0.000 -0.000 -0.000 3/19440 320.0 0.696 0.696 0.174 0.000 -0.000 -0.000 3/19440 330.0 0.676 0.676 0.169 0.000 -0.000 -0.000 3/19440 340.0 0.656 0.656 0.164 0.000 -0.000 -0.000 3/19440 350.0 0.638 0.638 0.159 0.000 -0.000 -0.000 3/19440 360.0 0.620 0.620 0.155 0.000 -0.000 -0.000 3/19440 370.0 0.604 0.604 0.151 0.000 -0.000 -0.000 3/19440 380.0 0.588 0.588 0.147 0.000 -0.000 -0.000 3/19440 390.0 0.573 0.573 0.144 0.000 -0.000 -0.000 3/19440 400.0 0.559 0.559 0.140 0.000 -0.000 -0.000 3/19440 410.0 0.546 0.546 0.137 0.000 -0.000 -0.000 3/19440 420.0 0.533 0.533 0.134 0.000 -0.000 -0.000 3/19440 430.0 0.521 0.521 0.131 0.000 -0.000 -0.000 3/19440 440.0 0.509 0.509 0.128 0.000 -0.000 -0.000 3/19440 450.0 0.498 0.498 0.125 0.000 -0.000 -0.000 3/19440 460.0 0.487 0.487 0.123 0.000 -0.000 -0.000 3/19440 470.0 0.477 0.477 0.120 0.000 -0.000 -0.000 3/19440 480.0 0.467 0.467 0.118 0.000 -0.000 -0.000 3/19440 490.0 0.458 0.458 0.115 0.000 -0.000 -0.000 3/19440 500.0 0.449 0.449 0.113 0.000 -0.000 -0.000 3/19440 510.0 0.440 0.440 0.111 0.000 -0.000 -0.000 3/19440 520.0 0.431 0.431 0.109 0.000 -0.000 -0.000 3/19440 530.0 0.423 0.423 0.107 0.000 -0.000 -0.000 3/19440 540.0 0.416 0.416 0.105 0.000 -0.000 -0.000 3/19440 550.0 0.408 0.408 0.103 0.000 -0.000 -0.000 3/19440 560.0 0.401 0.401 0.101 0.000 -0.000 -0.000 3/19440 570.0 0.394 0.394 0.100 0.000 -0.000 -0.000 3/19440 580.0 0.387 0.387 0.098 0.000 -0.000 -0.000 3/19440 590.0 0.381 0.381 0.096 0.000 -0.000 -0.000 3/19440 600.0 0.374 0.374 0.095 0.000 -0.000 -0.000 3/19440 610.0 0.368 0.368 0.093 0.000 -0.000 -0.000 3/19440 620.0 0.362 0.362 0.092 0.000 -0.000 -0.000 3/19440 630.0 0.357 0.357 0.090 0.000 -0.000 -0.000 3/19440 640.0 0.351 0.351 0.089 0.000 -0.000 -0.000 3/19440 650.0 0.346 0.346 0.087 0.000 -0.000 -0.000 3/19440 660.0 0.341 0.341 0.086 0.000 -0.000 -0.000 3/19440 670.0 0.335 0.335 0.085 0.000 -0.000 -0.000 3/19440 680.0 0.331 0.331 0.084 0.000 -0.000 -0.000 3/19440 690.0 0.326 0.326 0.083 0.000 -0.000 -0.000 3/19440 700.0 0.321 0.321 0.081 0.000 -0.000 -0.000 3/19440 710.0 0.317 0.317 0.080 0.000 -0.000 -0.000 3/19440 720.0 0.312 0.312 0.079 0.000 -0.000 -0.000 3/19440 730.0 0.308 0.308 0.078 0.000 -0.000 -0.000 3/19440 740.0 0.304 0.304 0.077 0.000 -0.000 -0.000 3/19440 750.0 0.300 0.300 0.076 0.000 -0.000 -0.000 3/19440 760.0 0.296 0.296 0.075 0.000 -0.000 -0.000 3/19440 770.0 0.292 0.292 0.074 0.000 -0.000 -0.000 3/19440 780.0 0.288 0.288 0.073 0.000 -0.000 -0.000 3/19440 790.0 0.285 0.285 0.072 0.000 -0.000 -0.000 3/19440 800.0 0.281 0.281 0.071 0.000 -0.000 -0.000 3/19440 810.0 0.278 0.278 0.070 0.000 -0.000 -0.000 3/19440 820.0 0.274 0.274 0.070 0.000 -0.000 -0.000 3/19440 830.0 0.271 0.271 0.069 0.000 -0.000 -0.000 3/19440 840.0 0.268 0.268 0.068 0.000 -0.000 -0.000 3/19440 850.0 0.265 0.265 0.067 0.000 -0.000 -0.000 3/19440 860.0 0.262 0.262 0.066 0.000 -0.000 -0.000 3/19440 870.0 0.259 0.259 0.066 0.000 -0.000 -0.000 3/19440 880.0 0.256 0.256 0.065 0.000 -0.000 -0.000 3/19440 890.0 0.253 0.253 0.064 0.000 -0.000 -0.000 3/19440 900.0 0.250 0.250 0.063 0.000 -0.000 -0.000 3/19440 910.0 0.247 0.247 0.063 0.000 -0.000 -0.000 3/19440 920.0 0.245 0.245 0.062 0.000 -0.000 -0.000 3/19440 930.0 0.242 0.242 0.061 0.000 -0.000 -0.000 3/19440 940.0 0.239 0.239 0.061 0.000 -0.000 -0.000 3/19440 950.0 0.237 0.237 0.060 0.000 -0.000 -0.000 3/19440 960.0 0.235 0.235 0.060 0.000 -0.000 -0.000 3/19440 970.0 0.232 0.232 0.059 0.000 -0.000 -0.000 3/19440 980.0 0.230 0.230 0.058 0.000 -0.000 -0.000 3/19440 990.0 0.227 0.227 0.058 0.000 -0.000 -0.000 3/19440 1000.0 0.225 0.225 0.057 0.000 -0.000 -0.000 3/19440 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:23:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|