----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:58:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.071126059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.071126059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.274726630000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 *3 I 0.50000000000000 0.00000000000000 0.67214312563173 126.904 4 I 0.00000000000000 0.50000000000000 0.32785687436827 126.904 *5 Pr 0.00000000000000 0.50000000000000 0.87338892023461 140.908 6 Pr 0.50000000000000 0.00000000000000 0.12661107976539 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.071126059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.071126059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.274726630000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 2 *3 I 0.50000000000000 0.00000000000000 0.67214312563173 126.904 > 3 4 I 0.00000000000000 0.50000000000000 0.32785687436827 126.904 > 4 *5 Pr 0.00000000000000 0.50000000000000 0.87338892023461 140.908 > 5 6 Pr 0.50000000000000 0.00000000000000 0.12661107976539 140.908 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.213378179999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.213378179999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.549453260000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 2 20 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 2 21 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 2 22 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 2 23 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 2 24 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 2 25 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 2 26 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 2 27 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 2 28 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 2 29 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 2 30 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 2 31 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 2 32 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 2 33 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 2 34 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 2 35 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 2 36 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 2 *37 I 0.16666666666667 0.00000000000000 0.33607156281586 126.904 > 3 38 I 0.50000000000000 0.00000000000000 0.33607156281586 126.904 > 3 39 I 0.83333333333333 0.00000000000000 0.33607156281586 126.904 > 3 40 I 0.16666666666667 0.33333333333333 0.33607156281586 126.904 > 3 41 I 0.50000000000000 0.33333333333333 0.33607156281586 126.904 > 3 42 I 0.83333333333333 0.33333333333333 0.33607156281586 126.904 > 3 43 I 0.16666666666667 0.66666666666667 0.33607156281586 126.904 > 3 44 I 0.50000000000000 0.66666666666667 0.33607156281586 126.904 > 3 45 I 0.83333333333333 0.66666666666667 0.33607156281586 126.904 > 3 46 I 0.16666666666667 0.00000000000000 0.83607156281586 126.904 > 3 47 I 0.50000000000000 0.00000000000000 0.83607156281586 126.904 > 3 48 I 0.83333333333333 0.00000000000000 0.83607156281586 126.904 > 3 49 I 0.16666666666667 0.33333333333333 0.83607156281586 126.904 > 3 50 I 0.50000000000000 0.33333333333333 0.83607156281586 126.904 > 3 51 I 0.83333333333333 0.33333333333333 0.83607156281586 126.904 > 3 52 I 0.16666666666667 0.66666666666667 0.83607156281586 126.904 > 3 53 I 0.50000000000000 0.66666666666667 0.83607156281586 126.904 > 3 54 I 0.83333333333333 0.66666666666667 0.83607156281586 126.904 > 3 55 I 0.00000000000000 0.16666666666667 0.16392843718414 126.904 > 4 56 I 0.33333333333333 0.16666666666667 0.16392843718414 126.904 > 4 57 I 0.66666666666667 0.16666666666667 0.16392843718414 126.904 > 4 58 I 0.00000000000000 0.50000000000000 0.16392843718414 126.904 > 4 59 I 0.33333333333333 0.50000000000000 0.16392843718414 126.904 > 4 60 I 0.66666666666667 0.50000000000000 0.16392843718414 126.904 > 4 61 I 0.00000000000000 0.83333333333333 0.16392843718414 126.904 > 4 62 I 0.33333333333333 0.83333333333333 0.16392843718414 126.904 > 4 63 I 0.66666666666667 0.83333333333333 0.16392843718414 126.904 > 4 64 I 0.00000000000000 0.16666666666667 0.66392843718414 126.904 > 4 65 I 0.33333333333333 0.16666666666667 0.66392843718414 126.904 > 4 66 I 0.66666666666667 0.16666666666667 0.66392843718414 126.904 > 4 67 I 0.00000000000000 0.50000000000000 0.66392843718414 126.904 > 4 68 I 0.33333333333333 0.50000000000000 0.66392843718414 126.904 > 4 69 I 0.66666666666667 0.50000000000000 0.66392843718414 126.904 > 4 70 I 0.00000000000000 0.83333333333333 0.66392843718414 126.904 > 4 71 I 0.33333333333333 0.83333333333333 0.66392843718414 126.904 > 4 72 I 0.66666666666667 0.83333333333333 0.66392843718414 126.904 > 4 *73 Pr 0.00000000000000 0.16666666666667 0.43669446011730 140.908 > 5 74 Pr 0.33333333333333 0.16666666666667 0.43669446011730 140.908 > 5 75 Pr 0.66666666666667 0.16666666666667 0.43669446011730 140.908 > 5 76 Pr 0.00000000000000 0.50000000000000 0.43669446011730 140.908 > 5 77 Pr 0.33333333333333 0.50000000000000 0.43669446011730 140.908 > 5 78 Pr 0.66666666666667 0.50000000000000 0.43669446011730 140.908 > 5 79 Pr 0.00000000000000 0.83333333333333 0.43669446011730 140.908 > 5 80 Pr 0.33333333333333 0.83333333333333 0.43669446011730 140.908 > 5 81 Pr 0.66666666666667 0.83333333333333 0.43669446011730 140.908 > 5 82 Pr 0.00000000000000 0.16666666666667 0.93669446011730 140.908 > 5 83 Pr 0.33333333333333 0.16666666666667 0.93669446011730 140.908 > 5 84 Pr 0.66666666666667 0.16666666666667 0.93669446011730 140.908 > 5 85 Pr 0.00000000000000 0.50000000000000 0.93669446011730 140.908 > 5 86 Pr 0.33333333333333 0.50000000000000 0.93669446011730 140.908 > 5 87 Pr 0.66666666666667 0.50000000000000 0.93669446011730 140.908 > 5 88 Pr 0.00000000000000 0.83333333333333 0.93669446011730 140.908 > 5 89 Pr 0.33333333333333 0.83333333333333 0.93669446011730 140.908 > 5 90 Pr 0.66666666666667 0.83333333333333 0.93669446011730 140.908 > 5 91 Pr 0.16666666666667 0.00000000000000 0.06330553988270 140.908 > 6 92 Pr 0.50000000000000 0.00000000000000 0.06330553988270 140.908 > 6 93 Pr 0.83333333333333 0.00000000000000 0.06330553988270 140.908 > 6 94 Pr 0.16666666666667 0.33333333333333 0.06330553988270 140.908 > 6 95 Pr 0.50000000000000 0.33333333333333 0.06330553988270 140.908 > 6 96 Pr 0.83333333333333 0.33333333333333 0.06330553988270 140.908 > 6 97 Pr 0.16666666666667 0.66666666666667 0.06330553988270 140.908 > 6 98 Pr 0.50000000000000 0.66666666666667 0.06330553988270 140.908 > 6 99 Pr 0.83333333333333 0.66666666666667 0.06330553988270 140.908 > 6 100 Pr 0.16666666666667 0.00000000000000 0.56330553988270 140.908 > 6 101 Pr 0.50000000000000 0.00000000000000 0.56330553988270 140.908 > 6 102 Pr 0.83333333333333 0.00000000000000 0.56330553988270 140.908 > 6 103 Pr 0.16666666666667 0.33333333333333 0.56330553988270 140.908 > 6 104 Pr 0.50000000000000 0.33333333333333 0.56330553988270 140.908 > 6 105 Pr 0.83333333333333 0.33333333333333 0.56330553988270 140.908 > 6 106 Pr 0.16666666666667 0.66666666666667 0.56330553988270 140.908 > 6 107 Pr 0.50000000000000 0.66666666666667 0.56330553988270 140.908 > 6 108 Pr 0.83333333333333 0.66666666666667 0.56330553988270 140.908 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2406395 0.0000000 0.0000000 0.0000000 5.2406395 0.0000000 0.0000000 0.0000000 4.3597003 -------------------------- Born effective charges -------------------------- 1 O -2.9892322 0.0000000 0.0000000 0.0000000 -2.9892322 0.0000000 0.0000000 0.0000000 -2.1986710 2 O -2.9892322 0.0000000 0.0000000 0.0000000 -2.9892322 0.0000000 0.0000000 0.0000000 -2.1986710 3 I -1.4653599 0.0000000 0.0000000 0.0000000 -1.4653599 0.0000000 0.0000000 0.0000000 -0.8216435 4 I -1.4653599 0.0000000 0.0000000 0.0000000 -1.4653599 0.0000000 0.0000000 0.0000000 -0.8216435 5 Pr 4.4545922 0.0000000 0.0000000 0.0000000 4.4545922 0.0000000 0.0000000 0.0000000 3.0203146 6 Pr 4.4545922 0.0000000 0.0000000 0.0000000 4.4545922 0.0000000 0.0000000 0.0000000 3.0203146 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 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: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.200 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.206 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 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: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:58:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:58:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.071126059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.071126059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.274726630000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 3 I 0.50000000000000 0.00000000000000 0.67214312563173 126.904 4 I 0.00000000000000 0.50000000000000 0.32785687436827 126.904 5 Pr 0.00000000000000 0.50000000000000 0.87338892023461 140.908 6 Pr 0.50000000000000 0.00000000000000 0.12661107976539 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.213378179999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.213378179999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.549453260000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 19 20 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 19 21 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 19 22 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 19 23 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 19 24 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 19 25 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 19 26 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 19 27 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 19 29 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 19 30 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 19 31 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 19 32 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 19 33 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 19 34 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 19 35 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 19 36 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 19 37 I 0.16666666666667 0.00000000000000 0.33607156281586 126.904 > 37 38 I 0.50000000000000 0.00000000000000 0.33607156281586 126.904 > 37 39 I 0.83333333333333 0.00000000000000 0.33607156281586 126.904 > 37 40 I 0.16666666666667 0.33333333333333 0.33607156281586 126.904 > 37 41 I 0.50000000000000 0.33333333333333 0.33607156281586 126.904 > 37 42 I 0.83333333333333 0.33333333333333 0.33607156281586 126.904 > 37 43 I 0.16666666666667 0.66666666666667 0.33607156281586 126.904 > 37 44 I 0.50000000000000 0.66666666666667 0.33607156281586 126.904 > 37 45 I 0.83333333333333 0.66666666666667 0.33607156281586 126.904 > 37 46 I 0.16666666666667 0.00000000000000 0.83607156281586 126.904 > 37 47 I 0.50000000000000 0.00000000000000 0.83607156281586 126.904 > 37 48 I 0.83333333333333 0.00000000000000 0.83607156281586 126.904 > 37 49 I 0.16666666666667 0.33333333333333 0.83607156281586 126.904 > 37 50 I 0.50000000000000 0.33333333333333 0.83607156281586 126.904 > 37 51 I 0.83333333333333 0.33333333333333 0.83607156281586 126.904 > 37 52 I 0.16666666666667 0.66666666666667 0.83607156281586 126.904 > 37 53 I 0.50000000000000 0.66666666666667 0.83607156281586 126.904 > 37 54 I 0.83333333333333 0.66666666666667 0.83607156281586 126.904 > 37 55 I 0.00000000000000 0.16666666666667 0.16392843718414 126.904 > 55 56 I 0.33333333333333 0.16666666666667 0.16392843718414 126.904 > 55 57 I 0.66666666666667 0.16666666666667 0.16392843718414 126.904 > 55 58 I 0.00000000000000 0.50000000000000 0.16392843718414 126.904 > 55 59 I 0.33333333333333 0.50000000000000 0.16392843718414 126.904 > 55 60 I 0.66666666666667 0.50000000000000 0.16392843718414 126.904 > 55 61 I 0.00000000000000 0.83333333333333 0.16392843718414 126.904 > 55 62 I 0.33333333333333 0.83333333333333 0.16392843718414 126.904 > 55 63 I 0.66666666666667 0.83333333333333 0.16392843718414 126.904 > 55 64 I 0.00000000000000 0.16666666666667 0.66392843718414 126.904 > 55 65 I 0.33333333333333 0.16666666666667 0.66392843718414 126.904 > 55 66 I 0.66666666666667 0.16666666666667 0.66392843718414 126.904 > 55 67 I 0.00000000000000 0.50000000000000 0.66392843718414 126.904 > 55 68 I 0.33333333333333 0.50000000000000 0.66392843718414 126.904 > 55 69 I 0.66666666666667 0.50000000000000 0.66392843718414 126.904 > 55 70 I 0.00000000000000 0.83333333333333 0.66392843718414 126.904 > 55 71 I 0.33333333333333 0.83333333333333 0.66392843718414 126.904 > 55 72 I 0.66666666666667 0.83333333333333 0.66392843718414 126.904 > 55 73 Pr 0.00000000000000 0.16666666666667 0.43669446011730 140.908 > 73 74 Pr 0.33333333333333 0.16666666666667 0.43669446011730 140.908 > 73 75 Pr 0.66666666666667 0.16666666666667 0.43669446011730 140.908 > 73 76 Pr 0.00000000000000 0.50000000000000 0.43669446011730 140.908 > 73 77 Pr 0.33333333333333 0.50000000000000 0.43669446011730 140.908 > 73 78 Pr 0.66666666666667 0.50000000000000 0.43669446011730 140.908 > 73 79 Pr 0.00000000000000 0.83333333333333 0.43669446011730 140.908 > 73 80 Pr 0.33333333333333 0.83333333333333 0.43669446011730 140.908 > 73 81 Pr 0.66666666666667 0.83333333333333 0.43669446011730 140.908 > 73 82 Pr 0.00000000000000 0.16666666666667 0.93669446011730 140.908 > 73 83 Pr 0.33333333333333 0.16666666666667 0.93669446011730 140.908 > 73 84 Pr 0.66666666666667 0.16666666666667 0.93669446011730 140.908 > 73 85 Pr 0.00000000000000 0.50000000000000 0.93669446011730 140.908 > 73 86 Pr 0.33333333333333 0.50000000000000 0.93669446011730 140.908 > 73 87 Pr 0.66666666666667 0.50000000000000 0.93669446011730 140.908 > 73 88 Pr 0.00000000000000 0.83333333333333 0.93669446011730 140.908 > 73 89 Pr 0.33333333333333 0.83333333333333 0.93669446011730 140.908 > 73 90 Pr 0.66666666666667 0.83333333333333 0.93669446011730 140.908 > 73 91 Pr 0.16666666666667 0.00000000000000 0.06330553988270 140.908 > 91 92 Pr 0.50000000000000 0.00000000000000 0.06330553988270 140.908 > 91 93 Pr 0.83333333333333 0.00000000000000 0.06330553988270 140.908 > 91 94 Pr 0.16666666666667 0.33333333333333 0.06330553988270 140.908 > 91 95 Pr 0.50000000000000 0.33333333333333 0.06330553988270 140.908 > 91 96 Pr 0.83333333333333 0.33333333333333 0.06330553988270 140.908 > 91 97 Pr 0.16666666666667 0.66666666666667 0.06330553988270 140.908 > 91 98 Pr 0.50000000000000 0.66666666666667 0.06330553988270 140.908 > 91 99 Pr 0.83333333333333 0.66666666666667 0.06330553988270 140.908 > 91 100 Pr 0.16666666666667 0.00000000000000 0.56330553988270 140.908 > 91 101 Pr 0.50000000000000 0.00000000000000 0.56330553988270 140.908 > 91 102 Pr 0.83333333333333 0.00000000000000 0.56330553988270 140.908 > 91 103 Pr 0.16666666666667 0.33333333333333 0.56330553988270 140.908 > 91 104 Pr 0.50000000000000 0.33333333333333 0.56330553988270 140.908 > 91 105 Pr 0.83333333333333 0.33333333333333 0.56330553988270 140.908 > 91 106 Pr 0.16666666666667 0.66666666666667 0.56330553988270 140.908 > 91 107 Pr 0.50000000000000 0.66666666666667 0.56330553988270 140.908 > 91 108 Pr 0.83333333333333 0.66666666666667 0.56330553988270 140.908 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2406395 0.0000000 0.0000000 0.0000000 5.2406395 0.0000000 0.0000000 0.0000000 4.3597003 -------------------------- Born effective charges -------------------------- 1 O -2.9892322 0.0000000 0.0000000 0.0000000 -2.9892322 0.0000000 0.0000000 0.0000000 -2.1986710 2 O -2.9892322 0.0000000 0.0000000 0.0000000 -2.9892322 0.0000000 0.0000000 0.0000000 -2.1986710 3 I -1.4653599 0.0000000 0.0000000 0.0000000 -1.4653599 0.0000000 0.0000000 0.0000000 -0.8216435 4 I -1.4653599 0.0000000 0.0000000 0.0000000 -1.4653599 0.0000000 0.0000000 0.0000000 -0.8216435 5 Pr 4.4545922 0.0000000 0.0000000 0.0000000 4.4545922 0.0000000 0.0000000 0.0000000 3.0203146 6 Pr 4.4545922 0.0000000 0.0000000 0.0000000 4.4545922 0.0000000 0.0000000 0.0000000 3.0203146 ---------------------------------------------------------------------------- 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[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 07:58:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:58:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.071126059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.071126059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.274726630000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 3 I 0.50000000000000 0.00000000000000 0.67214312563173 126.904 4 I 0.00000000000000 0.50000000000000 0.32785687436827 126.904 5 Pr 0.00000000000000 0.50000000000000 0.87338892023461 140.908 6 Pr 0.50000000000000 0.00000000000000 0.12661107976539 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.213378179999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.213378179999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.549453260000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 19 20 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 19 21 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 19 22 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 19 23 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 19 24 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 19 25 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 19 26 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 19 27 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 19 29 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 19 30 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 19 31 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 19 32 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 19 33 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 19 34 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 19 35 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 19 36 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 19 37 I 0.16666666666667 0.00000000000000 0.33607156281586 126.904 > 37 38 I 0.50000000000000 0.00000000000000 0.33607156281586 126.904 > 37 39 I 0.83333333333333 0.00000000000000 0.33607156281586 126.904 > 37 40 I 0.16666666666667 0.33333333333333 0.33607156281586 126.904 > 37 41 I 0.50000000000000 0.33333333333333 0.33607156281586 126.904 > 37 42 I 0.83333333333333 0.33333333333333 0.33607156281586 126.904 > 37 43 I 0.16666666666667 0.66666666666667 0.33607156281586 126.904 > 37 44 I 0.50000000000000 0.66666666666667 0.33607156281586 126.904 > 37 45 I 0.83333333333333 0.66666666666667 0.33607156281586 126.904 > 37 46 I 0.16666666666667 0.00000000000000 0.83607156281586 126.904 > 37 47 I 0.50000000000000 0.00000000000000 0.83607156281586 126.904 > 37 48 I 0.83333333333333 0.00000000000000 0.83607156281586 126.904 > 37 49 I 0.16666666666667 0.33333333333333 0.83607156281586 126.904 > 37 50 I 0.50000000000000 0.33333333333333 0.83607156281586 126.904 > 37 51 I 0.83333333333333 0.33333333333333 0.83607156281586 126.904 > 37 52 I 0.16666666666667 0.66666666666667 0.83607156281586 126.904 > 37 53 I 0.50000000000000 0.66666666666667 0.83607156281586 126.904 > 37 54 I 0.83333333333333 0.66666666666667 0.83607156281586 126.904 > 37 55 I 0.00000000000000 0.16666666666667 0.16392843718414 126.904 > 55 56 I 0.33333333333333 0.16666666666667 0.16392843718414 126.904 > 55 57 I 0.66666666666667 0.16666666666667 0.16392843718414 126.904 > 55 58 I 0.00000000000000 0.50000000000000 0.16392843718414 126.904 > 55 59 I 0.33333333333333 0.50000000000000 0.16392843718414 126.904 > 55 60 I 0.66666666666667 0.50000000000000 0.16392843718414 126.904 > 55 61 I 0.00000000000000 0.83333333333333 0.16392843718414 126.904 > 55 62 I 0.33333333333333 0.83333333333333 0.16392843718414 126.904 > 55 63 I 0.66666666666667 0.83333333333333 0.16392843718414 126.904 > 55 64 I 0.00000000000000 0.16666666666667 0.66392843718414 126.904 > 55 65 I 0.33333333333333 0.16666666666667 0.66392843718414 126.904 > 55 66 I 0.66666666666667 0.16666666666667 0.66392843718414 126.904 > 55 67 I 0.00000000000000 0.50000000000000 0.66392843718414 126.904 > 55 68 I 0.33333333333333 0.50000000000000 0.66392843718414 126.904 > 55 69 I 0.66666666666667 0.50000000000000 0.66392843718414 126.904 > 55 70 I 0.00000000000000 0.83333333333333 0.66392843718414 126.904 > 55 71 I 0.33333333333333 0.83333333333333 0.66392843718414 126.904 > 55 72 I 0.66666666666667 0.83333333333333 0.66392843718414 126.904 > 55 73 Pr 0.00000000000000 0.16666666666667 0.43669446011730 140.908 > 73 74 Pr 0.33333333333333 0.16666666666667 0.43669446011730 140.908 > 73 75 Pr 0.66666666666667 0.16666666666667 0.43669446011730 140.908 > 73 76 Pr 0.00000000000000 0.50000000000000 0.43669446011730 140.908 > 73 77 Pr 0.33333333333333 0.50000000000000 0.43669446011730 140.908 > 73 78 Pr 0.66666666666667 0.50000000000000 0.43669446011730 140.908 > 73 79 Pr 0.00000000000000 0.83333333333333 0.43669446011730 140.908 > 73 80 Pr 0.33333333333333 0.83333333333333 0.43669446011730 140.908 > 73 81 Pr 0.66666666666667 0.83333333333333 0.43669446011730 140.908 > 73 82 Pr 0.00000000000000 0.16666666666667 0.93669446011730 140.908 > 73 83 Pr 0.33333333333333 0.16666666666667 0.93669446011730 140.908 > 73 84 Pr 0.66666666666667 0.16666666666667 0.93669446011730 140.908 > 73 85 Pr 0.00000000000000 0.50000000000000 0.93669446011730 140.908 > 73 86 Pr 0.33333333333333 0.50000000000000 0.93669446011730 140.908 > 73 87 Pr 0.66666666666667 0.50000000000000 0.93669446011730 140.908 > 73 88 Pr 0.00000000000000 0.83333333333333 0.93669446011730 140.908 > 73 89 Pr 0.33333333333333 0.83333333333333 0.93669446011730 140.908 > 73 90 Pr 0.66666666666667 0.83333333333333 0.93669446011730 140.908 > 73 91 Pr 0.16666666666667 0.00000000000000 0.06330553988270 140.908 > 91 92 Pr 0.50000000000000 0.00000000000000 0.06330553988270 140.908 > 91 93 Pr 0.83333333333333 0.00000000000000 0.06330553988270 140.908 > 91 94 Pr 0.16666666666667 0.33333333333333 0.06330553988270 140.908 > 91 95 Pr 0.50000000000000 0.33333333333333 0.06330553988270 140.908 > 91 96 Pr 0.83333333333333 0.33333333333333 0.06330553988270 140.908 > 91 97 Pr 0.16666666666667 0.66666666666667 0.06330553988270 140.908 > 91 98 Pr 0.50000000000000 0.66666666666667 0.06330553988270 140.908 > 91 99 Pr 0.83333333333333 0.66666666666667 0.06330553988270 140.908 > 91 100 Pr 0.16666666666667 0.00000000000000 0.56330553988270 140.908 > 91 101 Pr 0.50000000000000 0.00000000000000 0.56330553988270 140.908 > 91 102 Pr 0.83333333333333 0.00000000000000 0.56330553988270 140.908 > 91 103 Pr 0.16666666666667 0.33333333333333 0.56330553988270 140.908 > 91 104 Pr 0.50000000000000 0.33333333333333 0.56330553988270 140.908 > 91 105 Pr 0.83333333333333 0.33333333333333 0.56330553988270 140.908 > 91 106 Pr 0.16666666666667 0.66666666666667 0.56330553988270 140.908 > 91 107 Pr 0.50000000000000 0.66666666666667 0.56330553988270 140.908 > 91 108 Pr 0.83333333333333 0.66666666666667 0.56330553988270 140.908 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.2406395 0.0000000 0.0000000 0.0000000 5.2406395 0.0000000 0.0000000 0.0000000 4.3597003 -------------------------- Born effective charges -------------------------- 1 O -2.9892322 0.0000000 0.0000000 0.0000000 -2.9892322 0.0000000 0.0000000 0.0000000 -2.1986710 2 O -2.9892322 0.0000000 0.0000000 0.0000000 -2.9892322 0.0000000 0.0000000 0.0000000 -2.1986710 3 I -1.4653599 0.0000000 0.0000000 0.0000000 -1.4653599 0.0000000 0.0000000 0.0000000 -0.8216435 4 I -1.4653599 0.0000000 0.0000000 0.0000000 -1.4653599 0.0000000 0.0000000 0.0000000 -0.8216435 5 Pr 4.4545922 0.0000000 0.0000000 0.0000000 4.4545922 0.0000000 0.0000000 0.0000000 3.0203146 6 Pr 4.4545922 0.0000000 0.0000000 0.0000000 4.4545922 0.0000000 0.0000000 0.0000000 3.0203146 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 5 ] 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: 0.78, Number of G-points: 299, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 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 1.717 ( 0.000 -0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 2.168 ( 0.000 0.000 0.000) 0.000 2.168 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 -0.000) 0.000 3.099 ( -0.000 0.000 0.000) 0.000 3.810 ( -0.000 0.000 -0.000) 0.000 3.810 ( 0.000 0.000 -0.000) 0.000 5.624 ( 0.000 -0.000 -0.000) 0.000 10.369 ( 0.000 0.000 0.000) 0.000 10.369 ( 0.000 0.000 0.000) 0.000 10.478 ( 0.000 0.000 0.000) 0.000 13.944 ( -0.000 0.000 0.000) 0.000 13.944 ( 0.000 0.000 0.000) 0.000 14.193 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.267 ( 16.023 0.000 0.000) 16.023 0.521 ( 24.171 0.000 0.000) 24.171 0.838 ( 39.125 0.000 0.000) 39.125 1.712 ( -0.429 0.000 0.000) 0.429 1.817 ( 8.965 0.000 0.000) 8.965 2.198 ( 3.019 0.000 0.000) 3.019 2.371 ( -8.159 0.000 0.000) 8.159 2.889 ( 13.342 0.000 0.000) 13.342 3.020 ( -6.156 0.000 0.000) 6.156 3.794 ( -1.598 0.000 0.000) 1.598 4.024 ( 18.670 0.000 0.000) 18.670 5.568 ( -5.037 0.000 0.000) 5.037 10.439 ( 6.774 0.000 0.000) 6.774 10.463 ( -1.377 0.000 0.000) 1.377 13.606 ( -24.875 0.000 0.000) 24.875 13.626 ( 6.844 0.000 0.000) 6.844 13.893 ( -5.016 0.000 0.000) 5.016 14.371 ( 9.543 0.000 0.000) 9.543 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 21.453 0.000 0.000) 21.453 0.965 ( 18.743 0.000 0.000) 18.743 1.564 ( 30.998 0.000 0.000) 30.998 1.700 ( -0.778 0.000 0.000) 0.778 2.040 ( 11.793 0.000 0.000) 11.793 2.231 ( -5.191 0.000 0.000) 5.191 2.297 ( 6.887 0.000 0.000) 6.887 2.889 ( -6.224 0.000 0.000) 6.224 3.174 ( 13.704 0.000 0.000) 13.704 3.745 ( -3.193 0.000 0.000) 3.193 4.488 ( 24.980 0.000 0.000) 24.980 5.449 ( -5.558 0.000 0.000) 5.558 10.427 ( -1.868 0.000 0.000) 1.868 10.643 ( 12.977 0.000 0.000) 12.977 13.014 ( -31.996 0.000 0.000) 31.996 13.740 ( -9.850 0.000 0.000) 9.850 13.793 ( 8.525 0.000 0.000) 8.525 14.523 ( 5.286 0.000 0.000) 5.286 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 23.630 0.000 0.000) 23.630 1.276 ( 11.628 0.000 0.000) 11.628 1.681 ( -1.015 0.000 0.000) 1.015 2.053 ( 12.062 0.000 0.000) 12.062 2.192 ( 5.767 0.000 0.000) 5.767 2.259 ( 8.586 0.000 0.000) 8.586 2.481 ( 10.862 0.000 0.000) 10.862 2.784 ( -3.371 0.000 0.000) 3.371 3.405 ( 7.453 0.000 0.000) 7.453 3.663 ( -4.808 0.000 0.000) 4.808 4.995 ( 23.660 0.000 0.000) 23.660 5.390 ( 0.824 0.000 0.000) 0.824 10.397 ( -0.750 0.000 0.000) 0.750 10.962 ( 18.037 0.000 0.000) 18.037 12.335 ( -33.449 0.000 0.000) 33.449 13.492 ( -14.307 0.000 0.000) 14.307 13.949 ( 6.521 0.000 0.000) 6.521 14.586 ( 0.772 0.000 0.000) 0.772 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 6.175 0.000 0.000) 6.175 1.604 ( 22.943 0.000 0.000) 22.943 1.659 ( -1.184 0.000 0.000) 1.184 2.100 ( 0.309 0.000 0.000) 0.309 2.354 ( 0.601 0.000 0.000) 0.601 2.430 ( 9.905 0.000 0.000) 9.905 2.726 ( 12.598 0.000 0.000) 12.598 2.782 ( 3.405 0.000 0.000) 3.405 3.439 ( -4.200 0.000 0.000) 4.200 3.548 ( -6.492 0.000 0.000) 6.492 5.425 ( 17.747 0.000 0.000) 17.747 5.496 ( 8.826 0.000 0.000) 8.826 10.411 ( 2.451 0.000 0.000) 2.451 11.370 ( 21.482 0.000 0.000) 21.482 11.680 ( -29.826 0.000 0.000) 29.826 13.159 ( -18.156 0.000 0.000) 18.156 14.064 ( 5.028 0.000 0.000) 5.028 14.555 ( -3.643 0.000 0.000) 3.643 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 3.288 0.000 0.000) 3.288 1.632 ( -1.420 0.000 0.000) 1.420 2.023 ( 15.949 0.000 0.000) 15.949 2.120 ( 1.609 0.000 0.000) 1.609 2.340 ( 0.502 0.000 0.000) 0.502 2.545 ( 1.098 0.000 0.000) 1.098 2.891 ( 6.490 0.000 0.000) 6.490 2.980 ( 11.927 0.000 0.000) 11.927 3.269 ( -10.988 0.000 0.000) 10.988 3.397 ( -8.301 0.000 0.000) 8.301 5.689 ( 8.377 0.000 0.000) 8.377 5.703 ( 9.082 0.000 0.000) 9.082 10.513 ( 7.864 0.000 0.000) 7.864 11.135 ( -22.999 0.000 0.000) 22.999 11.829 ( 23.076 0.000 0.000) 23.076 12.755 ( -21.119 0.000 0.000) 21.119 14.171 ( 5.722 0.000 0.000) 5.722 14.446 ( -6.602 0.000 0.000) 6.602 ======================= Grid point 6 (7/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( -1.974 0.000 0.000) 1.974 1.599 ( 1.974 0.000 0.000) 1.974 2.153 ( -0.698 0.000 0.000) 0.698 2.153 ( 0.698 0.000 0.000) 0.698 2.466 ( -8.363 0.000 0.000) 8.363 2.466 ( 8.363 0.000 0.000) 8.363 3.049 ( -9.398 0.000 0.000) 9.398 3.049 ( 9.398 0.000 0.000) 9.398 3.207 ( -10.208 0.000 0.000) 10.208 3.207 ( 10.208 0.000 0.000) 10.208 5.789 ( -0.671 0.000 0.000) 0.671 5.789 ( 0.671 0.000 0.000) 0.671 10.745 ( -15.085 0.000 0.000) 15.085 10.745 ( 15.085 0.000 0.000) 15.085 12.302 ( -22.871 0.000 0.000) 22.871 12.302 ( 22.871 0.000 0.000) 22.871 14.302 ( -7.042 0.000 0.000) 7.042 14.302 ( 7.042 0.000 0.000) 7.042 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 11.616 11.616 0.000) 16.428 0.709 ( 16.997 16.997 0.000) 24.037 1.152 ( 24.391 24.391 0.000) 34.494 1.798 ( 3.716 3.716 0.000) 5.255 1.825 ( 4.714 4.714 0.000) 6.667 2.208 ( 2.116 2.116 0.000) 2.992 2.314 ( -4.729 -4.729 0.000) 6.688 2.952 ( -5.451 -5.451 0.000) 7.709 3.043 ( 11.578 11.578 0.000) 16.374 4.000 ( 7.077 7.077 0.000) 10.008 4.004 ( 9.065 9.065 0.000) 12.820 5.524 ( -3.953 -3.953 0.000) 5.591 10.291 ( -3.184 -3.184 0.000) 4.502 10.453 ( -1.671 -1.671 0.000) 2.363 13.416 ( -19.110 -19.110 0.000) 27.026 13.742 ( -9.893 -9.893 0.000) 13.990 13.843 ( 12.976 12.976 0.000) 18.351 14.503 ( 9.118 9.118 0.000) 12.895 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 19.821 6.643 0.000) 20.904 1.088 ( 17.643 11.184 0.000) 20.889 1.673 ( 24.507 9.875 0.000) 26.422 1.797 ( -0.699 8.665 0.000) 8.693 2.036 ( 11.713 -0.362 0.000) 11.719 2.213 ( -4.107 -1.388 0.000) 4.335 2.303 ( 6.753 0.696 0.000) 6.789 2.835 ( -5.471 -4.304 0.000) 6.961 3.289 ( 11.517 9.473 0.000) 14.912 3.935 ( -4.266 16.669 0.000) 17.206 4.462 ( 24.929 -2.247 0.000) 25.030 5.435 ( -3.847 -1.129 0.000) 4.010 10.368 ( 7.948 -14.083 0.000) 16.171 10.413 ( -0.575 -6.187 0.000) 6.214 12.889 ( -30.334 -12.452 0.000) 32.790 13.525 ( -12.057 -17.368 0.000) 21.143 14.074 ( 9.745 21.058 0.000) 23.204 14.669 ( 6.535 11.088 0.000) 12.871 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 22.374 3.981 0.000) 22.725 1.384 ( 11.033 9.878 0.000) 14.809 1.783 ( -0.509 9.010 0.000) 9.025 2.090 ( 10.659 3.784 0.000) 11.310 2.173 ( 5.518 -1.633 0.000) 5.754 2.254 ( 8.606 -0.430 0.000) 8.617 2.490 ( 11.235 0.958 0.000) 11.276 2.745 ( -2.661 -3.088 0.000) 4.076 3.470 ( 5.023 5.487 0.000) 7.439 3.829 ( -6.107 14.606 0.000) 15.832 4.971 ( 23.797 -2.164 0.000) 23.895 5.409 ( 2.137 1.995 0.000) 2.924 10.363 ( -1.305 -3.370 0.000) 3.614 10.654 ( 16.654 -24.282 0.000) 29.445 12.235 ( -32.444 -9.699 0.000) 33.863 13.237 ( -16.114 -21.460 0.000) 26.836 14.243 ( 6.774 23.649 0.000) 24.601 14.761 ( 2.358 13.876 0.000) 14.075 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 5.579 8.792 0.000) 10.413 1.582 ( 16.090 1.433 0.000) 16.154 1.803 ( 5.178 10.242 0.000) 11.476 2.116 ( 0.232 1.523 0.000) 1.541 2.350 ( 0.682 -0.342 0.000) 0.763 2.421 ( 10.115 -0.590 0.000) 10.133 2.743 ( 12.872 1.467 0.000) 12.956 2.756 ( 3.844 -2.042 0.000) 4.353 3.470 ( -4.825 2.834 0.000) 5.596 3.687 ( -7.724 12.333 0.000) 14.552 5.405 ( 18.031 -1.781 0.000) 18.119 5.527 ( 8.598 2.968 0.000) 9.095 10.365 ( 1.982 -4.463 0.000) 4.883 11.041 ( 20.703 -27.133 0.000) 34.129 11.598 ( -29.102 -7.967 0.000) 30.173 12.868 ( -19.758 -24.613 0.000) 31.562 14.360 ( 5.020 24.398 0.000) 24.909 14.765 ( -1.915 16.892 0.000) 17.000 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 2.820 7.850 0.000) 8.342 1.692 ( -0.041 5.645 0.000) 5.645 2.076 ( 13.924 4.978 0.000) 14.787 2.136 ( 1.684 1.575 0.000) 2.306 2.339 ( 0.790 -0.084 0.000) 0.795 2.542 ( 1.469 -0.198 0.000) 1.482 2.869 ( 6.376 -1.621 0.000) 6.578 2.989 ( 9.812 0.700 0.000) 9.837 3.316 ( -7.919 4.595 0.000) 9.156 3.514 ( -9.096 10.352 0.000) 13.781 5.690 ( 9.551 -1.088 0.000) 9.613 5.706 ( 7.477 1.662 0.000) 7.660 10.459 ( 7.507 -5.258 0.000) 9.166 11.066 ( -22.499 -6.769 0.000) 23.495 11.489 ( 22.837 -28.490 0.000) 36.513 12.435 ( -22.316 -27.063 0.000) 35.077 14.462 ( 5.219 24.067 0.000) 24.626 14.691 ( -4.958 19.932 0.000) 20.539 ======================= Grid point 19 (13/84) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( -1.482 7.034 0.000) 7.188 1.674 ( 1.482 7.034 0.000) 7.188 2.174 ( -1.298 1.980 0.000) 2.367 2.174 ( 1.298 1.980 0.000) 2.367 2.472 ( -8.073 0.621 0.000) 8.097 2.472 ( 8.073 0.621 0.000) 8.097 3.008 ( -6.666 -2.230 0.000) 7.029 3.008 ( 6.666 -2.230 0.000) 7.029 3.325 ( -8.389 9.391 0.000) 12.593 3.325 ( 8.389 9.391 0.000) 12.593 5.788 ( -0.064 0.046 0.000) 0.079 5.788 ( 0.064 0.046 0.000) 0.079 10.684 ( -14.723 -5.939 0.000) 15.876 10.684 ( 14.723 -5.939 0.000) 15.876 11.965 ( -23.380 -28.465 0.000) 36.837 11.965 ( 23.380 -28.465 0.000) 36.837 14.577 ( -5.862 22.516 0.000) 23.266 14.577 ( 5.862 22.516 0.000) 23.266 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 15.322 15.322 0.000) 21.669 1.372 ( 15.020 15.020 0.000) 21.242 1.919 ( 12.839 12.839 0.000) 18.157 1.991 ( 5.308 5.308 0.000) 7.507 2.049 ( 5.724 5.724 0.000) 8.094 2.183 ( -1.295 -1.295 0.000) 1.832 2.355 ( 5.254 5.254 0.000) 7.431 2.744 ( -4.138 -4.138 0.000) 5.853 3.483 ( 8.066 8.066 0.000) 11.407 4.253 ( 4.383 4.383 0.000) 6.199 4.496 ( 14.093 14.093 0.000) 19.930 5.423 ( 0.586 0.586 0.000) 0.829 10.134 ( -4.613 -4.613 0.000) 6.524 10.340 ( -3.355 -3.355 0.000) 4.744 12.504 ( -24.422 -24.422 0.000) 34.537 13.138 ( -19.433 -19.433 0.000) 27.483 14.470 ( 16.238 16.238 0.000) 22.964 14.892 ( 9.821 9.821 0.000) 13.889 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 19.235 10.974 0.000) 22.145 1.639 ( 9.959 13.889 0.000) 17.091 2.005 ( 0.068 11.700 0.000) 11.700 2.136 ( 3.428 -1.643 0.000) 3.801 2.206 ( 8.556 7.005 0.000) 11.058 2.245 ( 8.583 -0.411 0.000) 8.593 2.528 ( 11.188 3.193 0.000) 11.634 2.682 ( -1.288 -2.649 0.000) 2.946 3.583 ( 1.301 4.577 0.000) 4.758 4.166 ( -7.853 15.322 0.000) 17.217 4.939 ( 23.265 0.752 0.000) 23.277 5.478 ( 4.993 4.888 0.000) 6.988 10.158 ( 4.558 -18.184 0.000) 18.747 10.300 ( 1.279 -5.373 0.000) 5.523 11.942 ( -29.158 -18.715 0.000) 34.647 12.730 ( -20.781 -26.465 0.000) 33.649 14.733 ( 9.785 21.873 0.000) 23.962 15.054 ( 5.874 13.600 0.000) 14.815 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 15.139 7.915 0.000) 17.084 1.778 ( 4.325 12.647 0.000) 13.366 2.036 ( 4.309 11.900 0.000) 12.656 2.155 ( 0.799 1.964 0.000) 2.120 2.342 ( 0.902 -0.359 0.000) 0.971 2.420 ( 9.110 0.820 0.000) 9.146 2.719 ( 4.885 -1.172 0.000) 5.023 2.784 ( 13.086 2.864 0.000) 13.396 3.541 ( -4.807 3.693 0.000) 6.061 3.980 ( -10.038 14.355 0.000) 17.516 5.373 ( 18.429 -0.462 0.000) 18.435 5.616 ( 7.799 5.679 0.000) 9.648 10.211 ( 1.927 -12.306 0.000) 12.456 10.484 ( 15.090 -22.101 0.000) 26.761 11.358 ( -27.017 -15.274 0.000) 31.035 12.281 ( -22.968 -30.788 0.000) 38.411 14.889 ( 5.961 24.824 0.000) 25.530 15.131 ( 1.662 17.410 0.000) 17.489 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 1.938 11.599 0.000) 11.760 1.850 ( 2.574 9.322 0.000) 9.671 2.181 ( 1.803 2.685 0.000) 3.234 2.212 ( 8.397 7.704 0.000) 11.395 2.339 ( 2.167 0.202 0.000) 2.176 2.538 ( 2.047 -0.116 0.000) 2.051 2.847 ( 6.905 -0.005 0.000) 6.905 3.010 ( 6.542 1.751 0.000) 6.772 3.443 ( -2.078 7.136 0.000) 7.433 3.762 ( -11.086 12.476 0.000) 16.690 5.673 ( 10.576 -0.068 0.000) 10.576 5.760 ( 5.257 3.653 0.000) 6.402 10.294 ( 6.817 -11.125 0.000) 13.048 10.854 ( 20.507 -30.029 0.000) 36.363 10.861 ( -21.104 -13.104 0.000) 24.842 11.796 ( -24.138 -33.051 0.000) 40.927 14.993 ( 4.387 25.408 0.000) 25.784 15.128 ( -1.646 21.034 0.000) 21.099 ======================= Grid point 32 (18/84) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( -0.480 10.806 0.000) 10.817 1.863 ( 0.480 10.806 0.000) 10.817 2.226 ( -2.321 2.822 0.000) 3.653 2.226 ( 2.321 2.822 0.000) 3.653 2.491 ( -6.726 1.280 0.000) 6.847 2.491 ( 6.726 1.280 0.000) 6.847 2.989 ( -6.255 0.720 0.000) 6.297 2.989 ( 6.255 0.720 0.000) 6.297 3.540 ( -9.797 10.720 0.000) 14.522 3.540 ( 9.797 10.720 0.000) 14.522 5.800 ( -1.840 1.355 0.000) 2.285 5.800 ( 1.840 1.355 0.000) 2.285 10.503 ( -13.780 -11.734 0.000) 18.099 10.503 ( 13.780 -11.734 0.000) 18.099 11.307 ( -23.358 -33.059 0.000) 40.478 11.307 ( 23.358 -33.059 0.000) 40.478 15.074 ( -3.479 23.950 0.000) 24.201 15.074 ( 3.479 23.950 0.000) 24.201 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 15.186 15.186 0.000) 21.477 1.904 ( 10.609 10.609 0.000) 15.003 2.124 ( 1.108 1.108 0.000) 1.566 2.208 ( 5.097 5.097 0.000) 7.209 2.258 ( 3.882 3.882 0.000) 5.491 2.343 ( 5.869 5.869 0.000) 8.300 2.649 ( 9.068 9.068 0.000) 12.825 2.654 ( 0.492 0.492 0.000) 0.695 3.634 ( 0.277 0.277 0.000) 0.392 4.323 ( -0.975 -0.975 0.000) 1.379 5.090 ( 14.177 14.177 0.000) 20.049 5.604 ( 7.044 7.044 0.000) 9.962 9.900 ( -6.538 -6.538 0.000) 9.246 10.219 ( -2.555 -2.555 0.000) 3.613 11.491 ( -24.377 -24.377 0.000) 34.474 12.188 ( -26.228 -26.228 0.000) 37.092 15.102 ( 14.222 14.222 0.000) 20.113 15.295 ( 9.690 9.690 0.000) 13.704 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 12.853 11.457 0.000) 17.218 2.033 ( 2.957 11.534 0.000) 11.907 2.186 ( 3.595 1.145 0.000) 3.773 2.259 ( 3.376 8.887 0.000) 9.507 2.338 ( 1.171 0.132 0.000) 1.179 2.456 ( 5.300 2.273 0.000) 5.766 2.727 ( 6.562 2.587 0.000) 7.054 2.879 ( 12.233 6.830 0.000) 14.011 3.605 ( -2.523 2.293 0.000) 3.409 4.197 ( -9.526 5.486 0.000) 10.993 5.424 ( 16.303 6.094 0.000) 17.405 5.749 ( 6.622 6.873 0.000) 9.544 9.871 ( 2.929 -16.071 0.000) 16.335 10.216 ( 2.904 -7.650 0.000) 8.183 10.986 ( -23.991 -20.451 0.000) 31.525 11.656 ( -25.694 -29.628 0.000) 39.218 15.327 ( 8.186 17.640 0.000) 19.447 15.448 ( 5.290 13.280 0.000) 14.295 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( 3.943 10.456 0.000) 11.174 2.075 ( 1.488 10.772 0.000) 10.874 2.239 ( 1.883 2.877 0.000) 3.439 2.322 ( -1.951 1.170 0.000) 2.275 2.385 ( 8.064 5.379 0.000) 9.693 2.538 ( 1.997 0.031 0.000) 1.997 2.889 ( 8.543 4.652 0.000) 9.727 3.081 ( 5.166 5.574 0.000) 7.600 3.581 ( 2.227 5.798 0.000) 6.211 3.973 ( -11.863 7.193 0.000) 13.874 5.707 ( 10.719 3.645 0.000) 11.322 5.852 ( 2.981 5.212 0.000) 6.004 9.990 ( 8.270 -17.779 0.000) 19.608 10.362 ( 11.650 -17.460 0.000) 20.990 10.539 ( -19.222 -17.872 0.000) 26.247 11.142 ( -24.163 -29.970 0.000) 38.498 15.453 ( 4.358 19.093 0.000) 19.584 15.515 ( 1.450 16.378 0.000) 16.442 ======================= Grid point 45 (22/84) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( -0.125 10.870 0.000) 10.870 2.091 ( 0.125 10.870 0.000) 10.870 2.278 ( -2.106 2.121 0.000) 2.989 2.278 ( 2.106 2.121 0.000) 2.989 2.519 ( -3.988 1.245 0.000) 4.177 2.519 ( 3.988 1.245 0.000) 4.177 3.052 ( -6.383 5.703 0.000) 8.559 3.052 ( 6.383 5.703 0.000) 8.559 3.731 ( -11.003 7.357 0.000) 13.236 3.731 ( 11.003 7.357 0.000) 13.236 5.852 ( -3.391 3.729 0.000) 5.040 5.852 ( 3.391 3.729 0.000) 5.040 10.208 ( -13.227 -16.794 0.000) 21.377 10.208 ( 13.227 -16.794 0.000) 21.377 10.687 ( -19.678 -26.350 0.000) 32.887 10.687 ( 19.678 -26.350 0.000) 32.887 15.513 ( -1.569 18.522 0.000) 18.589 15.513 ( 1.569 18.522 0.000) 18.589 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( 9.902 9.902 0.000) 14.003 2.200 ( 2.442 2.442 0.000) 3.454 2.236 ( 5.875 5.875 0.000) 8.308 2.334 ( 0.311 0.311 0.000) 0.440 2.394 ( 3.855 3.855 0.000) 5.452 2.500 ( 2.079 2.079 0.000) 2.939 2.844 ( 8.546 8.546 0.000) 12.086 3.062 ( 10.293 10.293 0.000) 14.557 3.633 ( 0.730 0.730 0.000) 1.032 4.196 ( -4.783 -4.783 0.000) 6.765 5.609 ( 10.814 10.814 0.000) 15.293 5.880 ( 5.562 5.562 0.000) 7.866 9.652 ( -4.875 -4.875 0.000) 6.895 10.102 ( -3.523 -3.523 0.000) 4.983 10.554 ( -20.868 -20.868 0.000) 29.512 11.081 ( -26.397 -26.397 0.000) 37.331 15.613 ( 10.518 10.518 0.000) 14.874 15.669 ( 8.363 8.363 0.000) 11.827 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( 2.080 4.375 0.000) 4.844 2.257 ( 3.798 8.519 0.000) 9.327 2.316 ( 1.570 5.279 0.000) 5.508 2.331 ( -0.717 0.206 0.000) 0.746 2.471 ( 4.086 2.752 0.000) 4.926 2.539 ( 1.378 0.159 0.000) 1.387 3.043 ( 10.021 9.915 0.000) 14.097 3.239 ( 4.894 9.456 0.000) 10.647 3.668 ( 4.128 2.616 0.000) 4.887 4.040 ( -9.686 -0.528 0.000) 9.701 5.818 ( 8.721 6.718 0.000) 11.008 5.960 ( 1.857 4.883 0.000) 5.224 9.666 ( 5.807 -11.844 0.000) 13.191 10.087 ( 2.592 -10.539 0.000) 10.854 10.162 ( -16.995 -17.912 0.000) 24.691 10.586 ( -21.441 -24.271 0.000) 32.385 15.769 ( 4.980 11.905 0.000) 12.905 15.792 ( 3.726 10.657 0.000) 11.289 ======================= Grid point 58 (25/84) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( -1.292 5.803 0.000) 5.945 2.280 ( 1.292 5.803 0.000) 5.945 2.322 ( -0.300 3.652 0.000) 3.665 2.322 ( 0.300 3.652 0.000) 3.665 2.538 ( -1.789 0.608 0.000) 1.889 2.538 ( 1.789 0.608 0.000) 1.889 3.218 ( -6.042 10.049 0.000) 11.725 3.218 ( 6.042 10.049 0.000) 11.725 3.827 ( -10.313 1.942 0.000) 10.495 3.827 ( 10.314 1.942 0.000) 10.495 5.945 ( -3.462 5.012 0.000) 6.092 5.945 ( 3.462 5.012 0.000) 6.092 9.861 ( -12.482 -15.435 0.000) 19.851 9.861 ( 12.482 -15.435 0.000) 19.851 10.234 ( -12.303 -18.490 0.000) 22.209 10.234 ( 12.303 -18.490 0.000) 22.209 15.825 ( -0.533 11.928 0.000) 11.939 15.825 ( 0.533 11.928 0.000) 11.939 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( 1.747 1.747 0.000) 2.470 2.332 ( -0.137 -0.137 0.000) 0.194 2.386 ( 3.813 3.813 0.000) 5.392 2.407 ( 2.629 2.629 0.000) 3.718 2.517 ( 2.061 2.061 0.000) 2.915 2.547 ( 0.574 0.574 0.000) 0.812 3.261 ( 10.438 10.438 0.000) 14.761 3.425 ( 6.741 6.741 0.000) 9.533 3.704 ( 2.191 2.191 0.000) 3.098 3.968 ( -6.066 -6.066 0.000) 8.579 5.954 ( 5.838 5.838 0.000) 8.257 6.036 ( 2.143 2.143 0.000) 3.030 9.539 ( -0.484 -0.484 0.000) 0.685 9.842 ( -13.010 -13.010 0.000) 18.399 9.925 ( -4.818 -4.818 0.000) 6.814 10.157 ( -17.159 -17.159 0.000) 24.267 15.947 ( 5.597 5.597 0.000) 7.916 15.953 ( 5.128 5.128 0.000) 7.251 ======================= Grid point 71 (27/84) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.321 ( -0.972 0.772 0.000) 1.241 2.321 ( 0.972 0.772 0.000) 1.241 2.425 ( -0.499 3.713 0.000) 3.746 2.425 ( 0.499 3.713 0.000) 3.746 2.549 ( -0.749 0.645 0.000) 0.989 2.549 ( 0.749 0.645 0.000) 0.989 3.434 ( -5.427 10.156 0.000) 11.515 3.434 ( 5.427 10.156 0.000) 11.515 3.816 ( -7.912 -2.777 0.000) 8.385 3.816 ( 7.912 -2.777 0.000) 8.385 6.037 ( -2.070 3.529 0.000) 4.092 6.037 ( 2.070 3.529 0.000) 4.092 9.626 ( -8.061 -6.995 0.000) 10.673 9.626 ( 8.061 -6.995 0.000) 10.673 9.920 ( -5.298 -11.802 0.000) 12.937 9.920 ( 5.298 -11.802 0.000) 12.937 16.004 ( -0.124 5.721 0.000) 5.722 16.004 ( 0.124 5.721 0.000) 5.722 ======================= Grid point 90 (28/84) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( 0.000 0.000 0.000) 0.000 2.329 ( 0.000 0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.559 ( 0.000 0.000 0.000) 0.000 2.559 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 3.759 ( 0.000 0.000 0.000) 0.000 3.759 ( 0.000 0.000 0.000) 0.000 6.075 ( 0.000 0.000 0.000) 0.000 6.075 ( 0.000 0.000 0.000) 0.000 9.563 ( 0.000 0.000 0.000) 0.000 9.563 ( 0.000 0.000 0.000) 0.000 9.788 ( 0.000 0.000 0.000) 0.000 9.788 ( 0.000 0.000 0.000) 0.000 16.062 ( 0.000 0.000 0.000) 0.000 16.062 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.248 ( -0.000 0.000 10.284) 10.284 0.248 ( -0.000 -0.000 10.284) 10.284 0.316 ( -0.000 -0.000 13.066) 13.066 1.671 ( 0.000 0.000 -3.610) 3.610 1.671 ( 0.000 0.000 -3.610) 3.610 2.192 ( -0.000 -0.000 1.837) 1.837 2.192 ( 0.000 0.000 1.837) 1.837 2.455 ( -0.000 0.000 -4.401) 4.401 3.402 ( -0.000 0.000 1.588) 1.588 3.809 ( 0.000 0.000 -0.112) 0.112 3.809 ( 0.000 0.000 -0.112) 0.112 5.628 ( 0.000 0.000 0.309) 0.309 10.372 ( 0.000 0.000 0.192) 0.192 10.372 ( -0.000 0.000 0.192) 0.192 10.477 ( -0.000 0.000 -0.060) 0.060 13.944 ( 0.000 0.000 -0.014) 0.014 13.944 ( -0.000 0.000 -0.014) 0.014 15.772 ( 0.000 0.000 0.063) 0.063 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 7.961 0.000 6.303) 10.154 0.580 ( 21.992 0.000 4.688) 22.486 0.875 ( 36.659 0.000 2.797) 36.766 1.669 ( -0.206 0.000 -3.472) 3.478 1.801 ( 10.223 0.000 -1.886) 10.395 2.219 ( 2.713 0.000 1.613) 3.156 2.312 ( -3.772 0.000 -3.940) 5.454 2.603 ( 17.601 0.000 -10.742) 20.620 3.181 ( -10.640 0.000 4.526) 11.562 3.793 ( -1.582 0.000 -0.099) 1.586 4.091 ( 20.380 0.000 3.586) 20.694 5.558 ( -5.204 0.000 -0.491) 5.227 10.441 ( 6.735 0.000 0.159) 6.737 10.463 ( -1.275 0.000 -0.048) 1.276 11.965 ( 82.173 0.000 -52.788) 97.668 13.862 ( -10.560 0.000 0.710) 10.583 13.893 ( -5.015 0.000 -0.013) 5.015 15.118 ( -38.579 0.000 20.351) 43.618 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 19.091 0.000 -1.329) 19.138 1.002 ( 18.202 0.000 3.086) 18.462 1.566 ( 29.289 0.000 -0.065) 29.290 1.663 ( -0.376 0.000 -3.054) 3.077 2.042 ( 12.161 0.000 0.226) 12.163 2.227 ( -2.556 0.000 -0.356) 2.580 2.310 ( 6.438 0.000 1.023) 6.519 2.864 ( 2.157 0.000 -2.576) 3.360 3.091 ( 6.281 0.000 -5.173) 8.137 3.744 ( -3.170 0.000 -0.065) 3.171 4.566 ( 24.866 0.000 5.545) 25.477 5.444 ( -5.107 0.000 -0.376) 5.121 10.429 ( -1.784 0.000 0.128) 1.789 10.643 ( 12.918 0.000 0.074) 12.918 12.911 ( 3.206 0.000 -8.962) 9.518 13.563 ( -2.820 0.000 -11.966) 12.294 13.740 ( -9.852 0.000 -0.013) 9.852 14.670 ( -7.659 0.000 7.583) 10.778 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 22.993 0.000 -3.561) 23.267 1.304 ( 11.177 0.000 2.395) 11.430 1.654 ( -0.518 0.000 -2.374) 2.430 2.001 ( 10.666 0.000 -3.577) 11.249 2.221 ( 7.794 0.000 2.507) 8.188 2.309 ( 9.544 0.000 3.203) 10.067 2.486 ( 10.557 0.000 0.403) 10.565 2.791 ( -4.437 0.000 0.807) 4.510 3.307 ( 9.223 0.000 -7.732) 12.035 3.663 ( -4.787 0.000 -0.027) 4.787 5.064 ( 22.927 0.000 5.183) 23.506 5.390 ( 0.888 0.000 0.069) 0.890 10.400 ( -0.820 0.000 0.158) 0.836 10.962 ( 17.983 0.000 -0.022) 17.983 12.395 ( -35.198 0.000 5.210) 35.582 13.492 ( -14.316 0.000 -0.021) 14.316 13.809 ( 13.694 0.000 -10.970) 17.546 14.605 ( -1.587 0.000 1.109) 1.936 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 5.660 0.000 1.569) 5.874 1.553 ( 22.818 0.000 -3.941) 23.155 1.641 ( -0.700 0.000 -1.541) 1.692 2.094 ( 2.547 0.000 -0.767) 2.660 2.366 ( 2.093 0.000 1.816) 2.771 2.477 ( 6.411 0.000 3.179) 7.156 2.727 ( 12.496 0.000 0.087) 12.496 2.766 ( 3.006 0.000 -1.413) 3.321 3.384 ( -2.086 0.000 -4.357) 4.830 3.548 ( -6.481 0.000 -0.000) 6.481 5.469 ( 14.715 0.000 2.926) 15.003 5.503 ( 10.864 0.000 1.029) 10.913 10.410 ( 2.194 0.000 -0.111) 2.197 11.369 ( 21.451 0.000 -0.093) 21.451 11.698 ( -31.514 0.000 1.557) 31.553 13.158 ( -18.173 0.000 -0.043) 18.173 14.024 ( 7.947 0.000 -3.186) 8.562 14.553 ( -3.885 0.000 -0.181) 3.889 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.42 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 2.843 0.000 0.699) 2.928 1.624 ( -1.014 0.000 -0.739) 1.255 1.975 ( 16.679 0.000 -2.925) 16.934 2.160 ( 4.184 0.000 1.852) 4.576 2.337 ( -2.150 0.000 0.643) 2.245 2.539 ( -1.003 0.000 -1.016) 1.427 2.885 ( 7.356 0.000 -0.412) 7.367 2.980 ( 11.912 0.000 0.005) 11.912 3.252 ( -9.446 0.000 -1.353) 9.543 3.397 ( -8.302 0.000 0.007) 8.302 5.688 ( 8.961 0.000 0.258) 8.965 5.739 ( 7.989 0.000 2.513) 8.375 10.506 ( 7.578 0.000 -0.585) 7.600 11.131 ( -23.658 0.000 -0.379) 23.661 11.828 ( 23.073 0.000 -0.121) 23.073 12.754 ( -21.141 0.000 -0.076) 21.141 14.166 ( 6.568 0.000 -0.349) 6.578 14.446 ( -6.395 0.000 -0.054) 6.395 ======================= Grid point 175 (35/84) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( -1.600 0.000 -0.037) 1.600 1.598 ( 1.600 0.000 -0.037) 1.600 2.173 ( -4.417 0.000 1.836) 4.783 2.173 ( 4.417 0.000 1.836) 4.783 2.427 ( -9.032 0.000 -3.286) 9.611 2.427 ( 9.032 0.000 -3.286) 9.611 3.052 ( -9.161 0.000 0.229) 9.164 3.052 ( 9.161 0.000 0.229) 9.164 3.207 ( -10.213 0.000 0.001) 10.213 3.207 ( 10.213 0.000 0.001) 10.213 5.804 ( -1.618 0.000 1.191) 2.009 5.804 ( 1.618 0.000 1.191) 2.009 10.735 ( -15.082 0.000 -0.870) 15.107 10.735 ( 15.082 0.000 -0.870) 15.107 12.301 ( -22.887 0.000 -0.109) 22.887 12.301 ( 22.887 0.000 -0.109) 22.887 14.305 ( -7.024 0.000 0.213) 7.027 14.305 ( 7.024 0.000 0.213) 7.027 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 7.659 7.659 2.187) 11.049 0.752 ( 16.115 16.115 3.450) 23.050 1.174 ( 23.164 23.164 1.578) 32.797 1.747 ( 3.528 3.528 -4.005) 6.398 1.826 ( 5.768 5.768 -0.194) 8.160 2.233 ( 2.084 2.084 1.764) 3.434 2.278 ( -3.468 -3.468 -2.685) 5.591 2.769 ( 11.586 11.586 -9.941) 19.165 3.089 ( -4.810 -4.810 1.433) 6.952 4.007 ( 9.201 9.201 0.184) 13.013 4.086 ( 7.806 7.806 5.322) 12.256 5.515 ( -3.728 -3.728 -0.557) 5.301 10.290 ( -3.130 -3.130 -0.097) 4.428 10.460 ( -1.530 -1.530 0.616) 2.250 12.679 ( 42.519 42.519 -38.552) 71.428 13.741 ( -9.948 -9.948 -0.125) 14.069 13.824 ( -8.852 -8.852 -0.009) 12.519 14.886 ( -13.666 -13.666 15.248) 24.617 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.17 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 18.381 5.632 -2.478) 19.383 1.120 ( 17.397 10.866 2.704) 20.689 1.664 ( 22.368 8.948 -0.808) 24.105 1.763 ( 0.287 8.750 -2.986) 9.250 2.041 ( 11.933 0.203 0.790) 11.961 2.210 ( -1.909 -1.463 -0.409) 2.440 2.317 ( 6.301 1.067 1.183) 6.499 2.845 ( -3.927 -3.087 1.057) 5.106 3.169 ( 11.482 8.636 -8.810) 16.853 3.962 ( -4.846 18.744 1.620) 19.428 4.525 ( 24.975 -3.760 4.681) 25.686 5.432 ( -3.520 -0.926 -0.186) 3.645 10.361 ( 6.950 -12.559 -0.624) 14.368 10.427 ( 0.351 -7.259 1.151) 7.358 12.939 ( -22.021 -6.381 4.764) 23.417 13.519 ( -11.084 -16.125 -0.740) 19.581 13.806 ( 14.419 21.165 -18.668) 31.692 14.757 ( -0.490 7.255 4.534) 8.569 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.25 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 22.147 3.877 -3.692) 22.785 1.411 ( 10.699 9.807 2.310) 14.696 1.755 ( -0.134 8.948 -2.395) 9.264 2.032 ( 9.498 3.126 -3.797) 10.696 2.201 ( 7.328 -1.760 2.263) 7.869 2.308 ( 9.657 0.070 3.331) 10.215 2.493 ( 10.728 0.880 0.248) 10.767 2.752 ( -3.776 -3.155 0.686) 4.968 3.380 ( 7.121 6.396 -6.853) 11.772 3.844 ( -6.620 15.779 0.962) 17.138 5.028 ( 23.233 -3.254 4.387) 23.866 5.410 ( 2.146 2.013 0.095) 2.944 10.365 ( -1.325 -3.252 0.186) 3.517 10.656 ( 16.532 -24.096 0.178) 29.222 12.292 ( -34.684 -10.183 4.796) 36.465 13.235 ( -16.148 -21.518 -0.077) 26.904 14.123 ( 12.789 25.329 -9.430) 29.901 14.775 ( 0.864 13.475 0.769) 13.525 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.33 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 15.392 2.894 -2.399) 15.845 1.573 ( 7.661 7.726 1.028) 10.929 1.772 ( 3.693 9.941 -2.423) 10.878 2.112 ( 2.386 1.768 -0.647) 3.039 2.359 ( 2.857 -0.634 1.615) 3.343 2.468 ( 6.145 -0.673 3.110) 6.920 2.736 ( 9.398 -0.306 -0.788) 9.436 2.745 ( 6.930 -0.403 -0.755) 6.983 3.423 ( -2.851 3.623 -3.596) 5.847 3.693 ( -8.091 12.791 0.386) 15.140 5.446 ( 16.965 -2.306 3.261) 17.429 5.529 ( 8.885 2.817 0.152) 9.322 10.365 ( 1.731 -4.376 -0.050) 4.706 11.041 ( 20.680 -26.976 0.073) 33.991 11.614 ( -30.605 -8.186 1.359) 31.710 12.866 ( -19.762 -24.682 -0.141) 31.619 14.323 ( 7.473 24.670 -2.950) 25.945 14.764 ( -2.083 17.001 -0.049) 17.128 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.42 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 2.468 7.763 0.626) 8.170 1.687 ( 0.310 5.943 -0.455) 5.968 2.024 ( 14.353 4.590 -2.836) 15.333 2.181 ( 4.767 2.090 1.771) 5.498 2.337 ( -2.040 -0.006 0.763) 2.178 2.536 ( -0.433 -0.211 -0.969) 1.082 2.864 ( 7.135 -1.507 -0.299) 7.299 2.984 ( 9.760 0.365 -0.383) 9.774 3.305 ( -6.508 5.008 -0.915) 8.262 3.515 ( -9.237 10.440 0.054) 13.940 5.701 ( 8.489 0.894 0.652) 8.561 5.726 ( 8.137 -0.678 1.821) 8.366 10.453 ( 7.241 -5.158 -0.500) 8.904 11.061 ( -23.066 -6.722 -0.342) 24.028 11.490 ( 22.801 -28.352 0.043) 36.383 12.434 ( -22.273 -27.079 -0.105) 35.062 14.456 ( 5.993 23.930 -0.507) 24.674 14.691 ( -4.852 19.988 0.008) 20.568 ======================= Grid point 188 (41/84) ======================= q-point: (-0.50 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( -1.202 7.134 0.056) 7.235 1.675 ( 1.202 7.134 0.056) 7.235 2.194 ( -4.297 2.022 1.898) 5.114 2.194 ( 4.297 2.022 1.898) 5.114 2.436 ( -8.825 0.845 -3.125) 9.400 2.436 ( 8.825 0.845 -3.125) 9.400 3.010 ( -6.349 -2.326 0.160) 6.763 3.010 ( 6.349 -2.326 0.160) 6.763 3.325 ( -8.356 9.390 -0.007) 12.570 3.325 ( 8.356 9.390 -0.007) 12.570 5.802 ( -0.863 -0.085 1.080) 1.385 5.802 ( 0.863 -0.085 1.080) 1.385 10.675 ( -14.716 -5.815 -0.764) 15.842 10.675 ( 14.716 -5.815 -0.764) 15.842 11.965 ( -23.330 -28.397 -0.024) 36.752 11.965 ( 23.330 -28.397 -0.024) 36.752 14.578 ( -5.936 22.408 0.095) 23.181 14.578 ( 5.936 22.408 0.095) 23.181 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 14.999 14.999 -3.698) 21.532 1.400 ( 14.959 14.959 2.438) 21.295 1.888 ( 11.680 11.680 -2.144) 16.657 1.938 ( 5.498 5.498 -4.232) 8.852 2.087 ( 5.377 5.377 2.702) 8.070 2.187 ( 0.585 0.585 0.235) 0.861 2.375 ( 5.046 5.046 1.425) 7.276 2.761 ( -4.383 -4.383 1.490) 6.375 3.379 ( 9.859 9.859 -7.677) 15.917 4.336 ( 3.644 3.644 5.818) 7.772 4.501 ( 14.083 14.083 0.441) 19.921 5.424 ( 0.674 0.674 0.072) 0.956 10.143 ( -4.269 -4.269 0.701) 6.078 10.343 ( -3.641 -3.641 0.316) 5.159 12.584 ( -25.882 -25.882 6.750) 37.220 13.135 ( -19.446 -19.446 -0.262) 27.501 14.294 ( 22.013 22.013 -13.556) 33.955 14.921 ( 7.997 7.997 1.555) 11.416 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.25 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 19.535 11.160 -3.624) 22.788 1.665 ( 9.702 13.873 2.267) 17.080 1.974 ( 0.687 11.353 -2.612) 11.669 2.119 ( 4.952 4.374 -3.829) 7.637 2.164 ( 7.924 -1.154 1.531) 8.153 2.322 ( 9.116 1.740 3.611) 9.958 2.534 ( 10.297 3.530 0.488) 10.896 2.687 ( -2.190 -2.826 0.417) 3.600 3.520 ( 3.276 6.112 -4.716) 8.386 4.205 ( -9.376 16.415 2.790) 19.109 4.965 ( 23.497 -1.118 2.064) 23.614 5.479 ( 4.958 4.869 0.091) 6.950 10.172 ( 4.613 -18.309 1.162) 18.916 10.296 ( 0.996 -5.088 -0.329) 5.196 11.982 ( -31.002 -19.771 3.278) 36.915 12.727 ( -20.761 -26.504 -0.209) 33.668 14.653 ( 13.271 23.900 -6.272) 28.048 15.061 ( 5.350 13.378 0.424) 14.414 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 16.374 8.286 -2.419) 18.510 1.798 ( 4.085 12.615 1.634) 13.360 2.000 ( 3.105 11.619 -2.597) 12.304 2.161 ( 2.322 2.781 -0.167) 3.627 2.344 ( 4.308 -0.673 1.012) 4.476 2.460 ( 4.887 0.087 2.620) 5.546 2.707 ( 5.120 -0.908 -0.994) 5.294 2.781 ( 12.566 2.996 -0.349) 12.923 3.513 ( -3.379 4.595 -2.130) 6.088 3.996 ( -10.897 14.774 1.140) 18.393 5.397 ( 18.147 -1.512 1.930) 18.312 5.618 ( 7.871 5.715 0.084) 9.728 10.214 ( 1.431 -11.963 0.279) 12.052 10.485 ( 15.288 -22.296 0.108) 27.034 11.369 ( -28.018 -15.567 0.889) 32.065 12.279 ( -22.939 -30.769 -0.186) 38.379 14.860 ( 7.532 25.238 -2.369) 26.444 15.133 ( 1.575 17.496 0.135) 17.567 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.42 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 2.901 10.444 -0.135) 10.840 1.858 ( 1.737 10.667 0.675) 10.828 2.141 ( 7.616 5.963 -1.843) 9.847 2.250 ( 7.351 4.858 0.710) 8.840 2.338 ( -1.938 0.121 1.200) 2.283 2.531 ( 0.754 -0.226 -0.919) 1.210 2.844 ( 7.340 0.052 -0.190) 7.342 3.002 ( 6.555 1.755 -0.689) 6.821 3.439 ( -1.295 7.399 -0.349) 7.519 3.766 ( -11.430 12.619 0.255) 17.028 5.690 ( 10.208 -0.574 1.380) 10.317 5.764 ( 5.485 3.615 0.332) 6.578 10.291 ( 6.578 -10.975 -0.281) 12.798 10.854 ( 4.954 -23.557 -0.026) 24.072 10.861 ( -5.965 -19.439 -0.005) 20.334 11.795 ( -24.055 -33.019 -0.092) 40.852 14.984 ( 5.002 25.335 -0.688) 25.834 15.130 ( -1.683 21.063 0.084) 21.130 ======================= Grid point 201 (46/84) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( -0.545 10.896 0.223) 10.912 1.866 ( 0.545 10.896 0.223) 10.912 2.246 ( -3.996 2.721 1.858) 5.179 2.246 ( 3.996 2.721 1.858) 5.179 2.463 ( -7.471 1.794 -2.504) 8.081 2.463 ( 7.471 1.794 -2.504) 8.081 2.988 ( -5.914 0.516 -0.096) 5.937 2.988 ( 5.914 0.516 -0.096) 5.937 3.540 ( -9.799 10.763 0.028) 14.555 3.540 ( 9.799 10.763 0.028) 14.555 5.810 ( -1.526 1.154 0.799) 2.073 5.810 ( 1.526 1.154 0.799) 2.073 10.497 ( -13.774 -11.543 -0.496) 17.979 10.497 ( 13.774 -11.543 -0.496) 17.979 11.307 ( -23.260 -33.019 0.065) 40.390 11.307 ( 23.260 -33.019 0.065) 40.390 15.073 ( -3.672 23.855 -0.075) 24.136 15.073 ( 3.672 23.855 -0.075) 24.136 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 15.689 15.689 -3.012) 22.392 1.929 ( 10.375 10.375 2.188) 14.835 2.143 ( 1.111 1.111 1.327) 2.056 2.174 ( 5.707 5.707 -2.974) 8.602 2.213 ( 5.154 5.154 -2.424) 7.682 2.394 ( 4.783 4.783 3.025) 7.410 2.651 ( 0.068 0.068 -0.176) 0.201 2.659 ( 8.862 8.862 0.730) 12.553 3.600 ( 1.541 1.541 -2.527) 3.337 4.366 ( -1.933 -1.933 3.291) 4.279 5.092 ( 14.052 14.052 0.163) 19.873 5.605 ( 7.084 7.084 0.095) 10.019 9.912 ( -6.784 -6.784 0.957) 9.642 10.217 ( -2.466 -2.466 -0.151) 3.490 11.511 ( -25.250 -25.250 1.560) 35.743 12.185 ( -26.177 -26.177 -0.182) 37.020 15.059 ( 15.644 15.644 -3.458) 22.392 15.299 ( 9.611 9.611 0.300) 13.596 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.33 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 13.838 11.839 -1.784) 18.299 2.053 ( 2.799 11.536 1.651) 11.985 2.187 ( 2.411 3.728 -0.274) 4.448 2.242 ( 3.728 7.047 -1.369) 8.089 2.338 ( 4.168 0.202 0.365) 4.189 2.472 ( 2.859 0.924 1.077) 3.192 2.722 ( 6.742 2.908 -0.458) 7.357 2.881 ( 11.820 7.129 0.166) 13.804 3.592 ( -1.744 2.866 -0.980) 3.495 4.217 ( -10.521 5.404 1.546) 11.928 5.429 ( 16.447 5.417 0.388) 17.320 5.751 ( 6.719 6.972 0.217) 9.685 9.876 ( 2.547 -16.247 0.402) 16.450 10.217 ( 3.055 -7.518 0.056) 8.115 10.992 ( -24.426 -20.620 0.484) 31.970 11.655 ( -25.654 -29.568 -0.106) 39.146 15.306 ( 8.974 18.019 -1.708) 20.203 15.451 ( 5.226 13.298 0.237) 14.290 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.42 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 4.497 10.475 -0.215) 11.402 2.089 ( 1.040 10.852 0.997) 10.947 2.239 ( 2.685 3.702 0.169) 4.576 2.339 ( 0.642 0.436 0.126) 0.787 2.373 ( 5.292 5.650 0.253) 7.745 2.527 ( 1.528 -0.165 -1.045) 1.858 2.886 ( 8.577 4.606 -0.223) 9.738 3.076 ( 4.958 5.841 -0.401) 7.672 3.580 ( 2.580 5.928 -0.060) 6.466 3.979 ( -12.288 7.224 0.425) 14.261 5.713 ( 10.734 3.182 0.504) 11.207 5.857 ( 3.062 5.236 0.369) 6.077 9.989 ( 8.090 -17.742 -0.099) 19.500 10.365 ( 11.665 -17.403 0.223) 20.952 10.539 ( -19.402 -17.709 0.003) 26.269 11.142 ( -24.093 -29.930 -0.021) 38.423 15.443 ( 4.784 19.085 -0.752) 19.690 15.516 ( 1.316 16.351 0.089) 16.404 ======================= Grid point 214 (50/84) ======================= q-point: (-0.50 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( -0.569 10.851 0.285) 10.870 2.095 ( 0.569 10.851 0.285) 10.870 2.295 ( -2.772 1.946 1.500) 3.704 2.295 ( 2.772 1.946 1.500) 3.704 2.502 ( -4.255 1.713 -1.528) 4.835 2.502 ( 4.255 1.713 -1.528) 4.835 3.048 ( -6.233 5.640 -0.349) 8.413 3.048 ( 6.233 5.640 -0.349) 8.413 3.733 ( -11.033 7.407 0.108) 13.289 3.733 ( 11.033 7.407 0.108) 13.289 5.858 ( -3.348 3.544 0.473) 4.899 5.858 ( 3.348 3.544 0.473) 4.899 10.205 ( -13.276 -16.614 -0.184) 21.267 10.205 ( 13.276 -16.614 -0.184) 21.267 10.689 ( -19.577 -26.310 0.128) 32.795 10.689 ( 19.577 -26.310 0.128) 32.795 15.510 ( -1.815 18.444 -0.217) 18.534 15.510 ( 1.815 18.444 -0.217) 18.534 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 10.121 10.121 -1.027) 14.350 2.223 ( 2.697 2.697 1.336) 4.042 2.250 ( 5.677 5.677 1.189) 8.116 2.335 ( 0.996 0.996 0.387) 1.461 2.380 ( 4.166 4.166 -1.258) 6.024 2.493 ( 1.235 1.235 -0.715) 1.887 2.841 ( 8.527 8.527 -0.204) 12.061 3.066 ( 10.179 10.179 0.339) 14.400 3.629 ( 1.057 1.057 -0.302) 1.526 4.209 ( -5.270 -5.270 1.016) 7.522 5.608 ( 10.780 10.780 -0.136) 15.246 5.885 ( 5.621 5.621 0.362) 7.958 9.653 ( -5.062 -5.062 0.062) 7.160 10.105 ( -3.417 -3.417 0.270) 4.841 10.558 ( -20.887 -20.887 0.342) 29.541 11.081 ( -26.381 -26.381 -0.042) 37.309 15.599 ( 10.813 10.813 -1.162) 15.336 15.672 ( 8.285 8.285 0.195) 11.719 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.42 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( 3.465 5.797 0.007) 6.754 2.271 ( 2.079 6.844 0.601) 7.178 2.321 ( 1.347 4.937 0.696) 5.165 2.347 ( 0.110 0.951 1.389) 1.687 2.461 ( 4.035 2.867 -0.806) 5.015 2.526 ( 1.505 0.054 -1.251) 1.958 3.040 ( 9.980 9.905 -0.298) 14.064 3.239 ( 4.611 9.549 -0.062) 10.604 3.669 ( 4.308 2.729 0.122) 5.101 4.045 ( -9.947 -0.620 0.367) 9.973 5.818 ( 8.858 6.564 -0.008) 11.025 5.965 ( 1.811 4.857 0.375) 5.197 9.665 ( 5.824 -11.829 -0.096) 13.186 10.091 ( 2.562 -10.483 0.347) 10.797 10.166 ( -17.046 -17.705 0.314) 24.579 10.586 ( -21.395 -24.306 -0.010) 32.381 15.760 ( 5.231 11.951 -0.721) 13.065 15.792 ( 3.558 10.568 -0.007) 11.151 ======================= Grid point 227 (53/84) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( -1.119 5.727 0.048) 5.836 2.281 ( 1.119 5.727 0.048) 5.836 2.338 ( -0.742 3.560 1.375) 3.887 2.338 ( 0.742 3.560 1.375) 3.887 2.527 ( -1.712 0.792 -0.959) 2.116 2.527 ( 1.712 0.792 -0.959) 2.116 3.214 ( -6.078 10.128 -0.304) 11.816 3.214 ( 6.078 10.128 -0.304) 11.816 3.830 ( -10.306 1.997 0.191) 10.500 3.830 ( 10.306 1.997 0.191) 10.500 5.948 ( -3.592 4.897 0.224) 6.077 5.948 ( 3.592 4.897 0.224) 6.077 9.862 ( -12.665 -15.252 0.100) 19.825 9.862 ( 12.665 -15.252 0.100) 19.825 10.236 ( -12.148 -18.498 0.173) 22.131 10.236 ( 12.148 -18.498 0.173) 22.131 15.820 ( -0.756 11.867 -0.332) 11.896 15.820 ( 0.756 11.867 -0.332) 11.896 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.42 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( 1.754 1.754 0.413) 2.515 2.335 ( 0.063 0.063 0.042) 0.099 2.400 ( 3.419 3.419 1.409) 5.036 2.416 ( 2.602 2.602 0.823) 3.771 2.509 ( 2.124 2.124 -0.673) 3.078 2.534 ( 0.791 0.791 -1.197) 1.638 3.258 ( 10.473 10.473 -0.265) 14.813 3.423 ( 6.581 6.581 -0.151) 9.309 3.708 ( 2.334 2.334 0.348) 3.320 3.971 ( -6.088 -6.088 0.255) 8.614 5.953 ( 5.893 5.893 -0.067) 8.334 6.039 ( 2.049 2.049 0.275) 2.911 9.540 ( -0.305 -0.305 0.046) 0.434 9.849 ( -12.905 -12.905 0.609) 18.260 9.929 ( -4.913 -4.913 0.333) 6.956 10.155 ( -17.206 -17.206 -0.110) 24.333 15.939 ( 5.695 5.695 -0.604) 8.076 15.951 ( 4.998 4.998 -0.191) 7.070 ======================= Grid point 240 (55/84) ======================= q-point: (-0.50 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( -0.928 0.722 0.276) 1.208 2.325 ( 0.928 0.722 0.276) 1.208 2.435 ( -0.394 3.621 0.894) 3.750 2.435 ( 0.394 3.621 0.894) 3.750 2.541 ( -0.601 0.760 -0.734) 1.216 2.541 ( 0.601 0.760 -0.734) 1.216 3.431 ( -5.407 10.111 -0.248) 11.468 3.431 ( 5.407 10.111 -0.248) 11.468 3.820 ( -7.806 -2.640 0.337) 8.247 3.820 ( 7.806 -2.640 0.337) 8.247 6.039 ( -2.189 3.480 0.091) 4.112 6.039 ( 2.189 3.480 0.091) 4.112 9.632 ( -8.326 -6.733 0.459) 10.718 9.632 ( 8.326 -6.733 0.459) 10.718 9.921 ( -5.082 -11.966 0.041) 13.001 9.921 ( 5.082 -11.966 0.041) 13.001 15.999 ( -0.256 5.687 -0.412) 5.707 15.999 ( 0.257 5.687 -0.412) 5.708 ======================= Grid point 259 (56/84) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.332 ( 0.000 0.000 0.205) 0.205 2.332 ( 0.000 0.000 0.205) 0.205 2.469 ( 0.000 0.000 0.793) 0.793 2.469 ( 0.000 0.000 0.793) 0.793 2.553 ( 0.000 0.000 -0.588) 0.588 2.553 ( 0.000 0.000 -0.588) 0.588 3.564 ( 0.000 0.000 -0.459) 0.459 3.564 ( 0.000 0.000 -0.459) 0.459 3.766 ( 0.000 0.000 0.625) 0.625 3.766 ( 0.000 0.000 0.625) 0.625 6.076 ( 0.000 0.000 0.051) 0.051 6.076 ( 0.000 0.000 0.051) 0.051 9.573 ( 0.000 0.000 0.796) 0.796 9.573 ( 0.000 0.000 0.796) 0.796 9.785 ( 0.000 0.000 -0.215) 0.215 9.785 ( 0.000 0.000 -0.215) 0.215 16.057 ( 0.000 0.000 -0.440) 0.440 16.057 ( 0.000 0.000 -0.440) 0.440 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 0.000 -0.000 4.318) 4.318 0.413 ( 0.000 0.000 4.318) 4.318 0.525 ( 0.000 0.000 5.441) 5.441 1.599 ( 0.000 0.000 -2.223) 2.223 1.599 ( -0.000 0.000 -2.223) 2.223 2.226 ( 0.000 -0.000 0.947) 0.947 2.226 ( 0.000 0.000 0.947) 0.947 2.366 ( 0.000 0.000 -2.788) 2.788 3.432 ( 0.000 0.000 0.860) 0.860 3.807 ( 0.000 0.000 -0.069) 0.069 3.807 ( -0.000 0.000 -0.069) 0.069 5.634 ( -0.000 -0.000 0.190) 0.190 10.375 ( 0.000 0.000 0.119) 0.119 10.375 ( -0.000 0.000 0.119) 0.119 10.476 ( -0.000 -0.000 -0.037) 0.037 13.944 ( 0.000 0.000 -0.008) 0.008 13.944 ( -0.000 -0.000 -0.008) 0.008 15.773 ( -0.000 0.000 0.039) 0.039 ======================= Grid point 339 (58/84) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( -0.752 0.000 4.049) 4.118 0.674 ( 19.522 0.000 2.888) 19.735 0.921 ( 33.533 0.000 1.029) 33.548 1.598 ( -0.061 0.000 -2.219) 2.219 1.754 ( 13.055 0.000 -1.543) 13.146 2.249 ( 2.350 0.000 0.850) 2.499 2.253 ( -1.945 0.000 -1.403) 2.398 2.469 ( 13.193 0.000 -2.689) 13.464 3.234 ( -11.735 0.000 1.029) 11.780 3.791 ( -1.557 0.000 -0.061) 1.559 4.140 ( 23.981 0.000 1.056) 24.004 5.553 ( -6.010 0.000 -0.020) 6.010 10.444 ( 6.672 0.000 0.098) 6.673 10.461 ( -1.087 0.000 -0.083) 1.090 11.363 ( 74.761 0.000 -10.447) 75.487 13.868 ( -9.655 0.000 0.116) 9.656 13.892 ( -5.014 0.000 -0.008) 5.014 15.326 ( -34.924 0.000 3.197) 35.070 ======================= Grid point 340 (59/84) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 14.526 0.000 -0.700) 14.543 1.069 ( 17.584 0.000 2.253) 17.727 1.557 ( 26.347 0.000 -0.544) 26.353 1.597 ( -0.039 0.000 -2.197) 2.198 2.055 ( 15.046 0.000 0.793) 15.067 2.216 ( 0.031 0.000 -0.549) 0.550 2.330 ( 5.833 0.000 0.572) 5.861 2.795 ( 16.107 0.000 -2.450) 16.292 3.025 ( -8.172 0.000 -1.124) 8.249 3.743 ( -3.132 0.000 -0.041) 3.132 4.661 ( 25.764 0.000 2.511) 25.886 5.437 ( -4.678 0.000 -0.185) 4.682 10.431 ( -1.638 0.000 0.038) 1.638 10.645 ( 12.822 0.000 0.046) 12.822 12.730 ( 50.241 0.000 -5.291) 50.519 13.416 ( -32.909 0.000 -2.605) 33.012 13.740 ( -9.855 0.000 -0.008) 9.855 14.768 ( -14.807 0.000 1.854) 14.923 ======================= Grid point 341 (60/84) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 22.142 0.000 -2.272) 22.259 1.361 ( 10.626 0.000 2.139) 10.839 1.597 ( 0.086 0.000 -2.120) 2.122 1.938 ( 10.657 0.000 -1.715) 10.794 2.276 ( 7.456 0.000 1.892) 7.692 2.358 ( 12.456 0.000 1.047) 12.500 2.494 ( 10.095 0.000 0.240) 10.098 2.820 ( -7.471 0.000 1.503) 7.621 3.148 ( 12.597 0.000 -5.221) 13.636 3.662 ( -4.752 0.000 -0.017) 4.752 5.160 ( 22.314 0.000 2.691) 22.475 5.392 ( 1.035 0.000 0.039) 1.036 10.402 ( -0.919 0.000 0.068) 0.922 10.962 ( 17.896 0.000 -0.014) 17.896 12.518 ( -41.047 0.000 4.475) 41.290 13.491 ( -14.330 0.000 -0.013) 14.330 13.584 ( 25.660 0.000 -7.219) 26.657 14.618 ( -3.489 0.000 0.152) 3.492 ======================= Grid point 342 (61/84) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 23.234 0.000 -2.241) 23.341 1.513 ( 4.711 0.000 1.865) 5.067 1.600 ( 0.199 0.000 -1.847) 1.858 2.073 ( 4.705 0.000 -0.728) 4.761 2.418 ( 4.249 0.000 2.002) 4.697 2.532 ( 1.353 0.000 1.467) 1.996 2.729 ( 12.333 0.000 0.054) 12.334 2.734 ( 2.600 0.000 -1.129) 2.835 3.297 ( 1.339 0.000 -2.617) 2.940 3.548 ( -6.464 0.000 -0.000) 6.464 5.494 ( 8.715 0.000 0.228) 8.718 5.554 ( 15.607 0.000 2.020) 15.738 10.407 ( 1.798 0.000 -0.085) 1.800 11.367 ( 21.402 0.000 -0.058) 21.402 11.732 ( -34.539 0.000 1.071) 34.556 13.157 ( -18.201 0.000 -0.027) 18.201 13.960 ( 12.603 0.000 -1.947) 12.752 14.548 ( -4.022 0.000 -0.189) 4.026 ======================= Grid point 343 (62/84) ======================= q-point: ( 0.42 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 1.769 0.000 1.070) 2.067 1.603 ( -0.003 0.000 -1.094) 1.094 1.927 ( 19.856 0.000 -1.246) 19.895 2.171 ( 5.164 0.000 -0.289) 5.172 2.393 ( -5.461 0.000 4.043) 6.795 2.487 ( -3.973 0.000 -3.628) 5.381 2.880 ( 8.603 0.000 -0.044) 8.603 2.980 ( 11.886 0.000 0.003) 11.886 3.226 ( -7.092 0.000 -0.781) 7.134 3.397 ( -8.303 0.000 0.004) 8.303 5.695 ( 9.421 0.000 0.261) 9.425 5.787 ( 6.803 0.000 1.401) 6.946 10.494 ( 7.125 0.000 -0.366) 7.135 11.123 ( -24.761 0.000 -0.224) 24.762 11.825 ( 23.068 0.000 -0.075) 23.068 12.752 ( -21.176 0.000 -0.047) 21.176 14.159 ( 7.919 0.000 -0.209) 7.922 14.445 ( -6.034 0.000 -0.041) 6.034 ======================= Grid point 344 (63/84) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -0.622 0.000 -0.023) 0.623 1.597 ( 0.623 0.000 -0.023) 0.623 2.228 ( -7.070 0.000 2.886) 7.637 2.228 ( 7.070 0.000 2.886) 7.637 2.344 ( -7.741 0.000 -3.755) 8.603 2.344 ( 7.741 0.000 -3.755) 8.603 3.056 ( -8.672 0.000 0.122) 8.673 3.056 ( 8.672 0.000 0.122) 8.673 3.207 ( -10.220 0.000 0.000) 10.220 3.207 ( 10.220 0.000 0.000) 10.220 5.828 ( -2.682 0.000 0.726) 2.778 5.828 ( 2.682 0.000 0.726) 2.778 10.717 ( -15.081 0.000 -0.537) 15.090 10.717 ( 15.081 0.000 -0.537) 15.090 12.299 ( -22.912 0.000 -0.067) 22.912 12.299 ( 22.912 0.000 -0.067) 22.912 14.309 ( -6.991 0.000 0.131) 6.992 14.309 ( 6.991 0.000 0.131) 6.992 ======================= Grid point 352 (64/84) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 1.350 1.350 1.847) 2.656 0.824 ( 14.936 14.936 2.285) 21.246 1.199 ( 21.281 21.281 0.515) 30.101 1.667 ( 3.224 3.224 -2.472) 5.186 1.818 ( 8.377 8.377 -0.268) 11.850 2.229 ( -2.306 -2.306 -1.410) 3.553 2.264 ( 1.981 1.981 0.861) 2.931 2.624 ( 13.442 13.442 -3.241) 19.285 3.106 ( -8.645 -8.645 0.366) 12.231 4.010 ( 9.421 9.421 0.117) 13.324 4.166 ( 9.731 9.731 1.851) 13.885 5.508 ( -3.815 -3.815 -0.146) 5.397 10.287 ( -3.109 -3.109 -0.152) 4.399 10.474 ( -1.240 -1.240 0.470) 1.815 12.153 ( 57.021 57.021 -11.034) 81.391 13.738 ( -10.038 -10.038 -0.077) 14.196 13.827 ( -11.610 -11.610 0.158) 16.420 15.063 ( -18.938 -18.938 3.101) 26.962 ======================= Grid point 353 (65/84) ======================= q-point: ( 0.17 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 15.605 3.768 -1.531) 16.127 1.180 ( 17.214 10.403 2.023) 20.215 1.644 ( 19.969 8.032 -0.690) 21.535 1.694 ( 0.744 8.107 -2.428) 8.495 2.070 ( 13.840 1.827 1.383) 14.029 2.194 ( 0.052 -1.768 -0.809) 1.945 2.340 ( 5.639 1.362 0.653) 5.838 2.888 ( 1.375 0.992 3.161) 3.587 2.993 ( 7.069 5.170 -6.669) 11.008 3.986 ( -5.079 20.659 0.560) 21.282 4.609 ( 25.376 -4.971 2.283) 25.959 5.429 ( -3.126 -0.656 -0.098) 3.196 10.348 ( 6.169 -11.418 -0.413) 12.984 10.451 ( 1.020 -7.669 0.744) 7.773 13.098 ( 1.953 10.369 9.996) 14.534 13.381 ( 2.932 11.034 -14.354) 18.341 13.544 ( -12.044 -16.403 -1.719) 20.423 14.814 ( -4.625 4.642 1.052) 6.637 ======================= Grid point 354 (66/84) ======================= q-point: ( 0.25 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 21.997 3.764 -2.329) 22.438 1.466 ( 10.258 9.705 2.064) 14.271 1.698 ( 0.343 8.890 -2.110) 9.144 1.967 ( 9.881 2.958 -1.716) 10.456 2.248 ( 7.301 -2.415 1.514) 7.837 2.358 ( 12.183 0.178 1.082) 12.232 2.499 ( 9.841 0.870 0.208) 9.881 2.773 ( -6.358 -3.722 0.925) 7.425 3.247 ( 10.358 8.504 -4.033) 13.995 3.859 ( -7.138 17.094 0.358) 18.528 5.110 ( 22.736 -4.571 2.342) 23.309 5.412 ( 2.173 2.044 0.059) 2.984 10.368 ( -1.231 -3.182 0.054) 3.413 10.661 ( 16.204 -23.652 0.175) 28.671 12.398 ( -39.719 -11.701 3.543) 41.558 13.235 ( -16.376 -21.658 0.020) 27.152 13.932 ( 22.382 28.213 -5.948) 36.501 14.783 ( -0.266 13.234 0.110) 13.237 ======================= Grid point 355 (67/84) ======================= q-point: ( 0.33 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 19.916 2.502 -1.769) 20.150 1.609 ( 4.449 8.739 1.603) 9.937 1.719 ( 2.916 9.648 -1.939) 10.264 2.093 ( 4.426 1.924 -0.695) 4.876 2.406 ( 5.334 -1.116 1.788) 5.736 2.523 ( 0.962 -0.793 1.520) 1.966 2.711 ( 3.933 -1.637 -0.953) 4.366 2.734 ( 12.202 0.685 -0.340) 12.226 3.354 ( 0.050 5.034 -2.015) 5.423 3.699 ( -8.436 13.362 0.135) 15.803 5.511 ( 14.609 -2.125 2.080) 14.908 5.530 ( 10.219 1.688 -0.110) 10.358 10.364 ( 1.351 -4.239 -0.047) 4.449 11.043 ( 20.630 -26.712 0.066) 33.751 11.642 ( -33.216 -8.608 0.894) 34.325 12.864 ( -19.777 -24.795 -0.085) 31.717 14.264 ( 11.375 25.104 -1.802) 27.620 14.762 ( -2.174 17.221 -0.084) 17.358 ======================= Grid point 356 (68/84) ======================= q-point: ( 0.42 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 1.722 7.227 0.841) 7.477 1.674 ( 0.950 6.869 -0.712) 6.970 1.978 ( 18.002 4.919 -1.164) 18.698 2.188 ( 5.172 1.598 -0.433) 5.431 2.395 ( -5.112 0.213 3.968) 6.475 2.488 ( -3.114 0.103 -3.361) 4.583 2.861 ( 8.204 -1.394 0.015) 8.321 2.976 ( 9.750 -0.193 -0.283) 9.756 3.287 ( -4.434 5.664 -0.490) 7.210 3.515 ( -9.390 10.543 0.015) 14.119 5.712 ( 8.437 1.693 0.323) 8.611 5.764 ( 7.604 -2.023 1.168) 7.954 10.443 ( 6.820 -4.995 -0.312) 8.459 11.055 ( -24.027 -6.647 -0.202) 24.930 11.490 ( 22.759 -28.135 0.023) 36.187 12.432 ( -22.204 -27.103 -0.064) 35.037 14.445 ( 7.231 23.706 -0.308) 24.786 14.691 ( -4.663 20.080 -0.001) 20.614 ======================= Grid point 357 (69/84) ======================= q-point: (-0.50 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( -0.480 7.291 0.033) 7.307 1.676 ( 0.480 7.291 0.033) 7.307 2.252 ( -6.737 2.235 3.230) 7.798 2.252 ( 6.737 2.235 3.230) 7.798 2.353 ( -8.572 1.051 -3.965) 9.503 2.353 ( 8.572 1.051 -3.965) 9.503 3.013 ( -5.733 -2.465 0.084) 6.241 3.013 ( 5.733 -2.465 0.084) 6.241 3.325 ( -8.300 9.385 -0.006) 12.529 3.325 ( 8.300 9.385 -0.006) 12.529 5.824 ( -1.660 -0.291 0.660) 1.809 5.824 ( 1.660 -0.291 0.660) 1.809 10.660 ( -14.707 -5.617 -0.472) 15.750 10.660 ( 14.707 -5.617 -0.472) 15.750 11.964 ( -23.252 -28.285 -0.014) 36.615 11.964 ( 23.252 -28.285 -0.014) 36.615 14.580 ( -6.051 22.235 0.059) 23.043 14.580 ( 6.051 22.235 0.059) 23.043 ======================= Grid point 366 (70/84) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 14.523 14.523 -2.390) 20.678 1.457 ( 15.122 15.122 2.042) 21.483 1.849 ( 5.441 5.441 -2.942) 8.237 1.849 ( 10.910 10.910 -1.132) 15.471 2.143 ( 2.551 2.551 2.160) 4.204 2.184 ( 4.726 4.726 -0.682) 6.718 2.400 ( 4.813 4.813 0.669) 6.839 2.799 ( -5.401 -5.401 1.477) 7.780 3.235 ( 12.636 12.636 -4.278) 18.375 4.437 ( 3.119 3.119 2.697) 5.170 4.510 ( 14.066 14.066 0.272) 19.894 5.425 ( 0.820 0.820 0.040) 1.160 10.155 ( -3.634 -3.634 0.279) 5.147 10.352 ( -4.182 -4.182 0.345) 5.924 12.738 ( -30.555 -30.555 5.433) 43.551 13.129 ( -19.466 -19.466 -0.162) 27.529 14.020 ( 31.132 31.132 -8.704) 44.880 14.940 ( 6.877 6.877 0.324) 9.731 ======================= Grid point 367 (71/84) ======================= q-point: ( 0.25 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 20.211 11.551 -2.229) 23.386 1.721 ( 9.264 14.207 2.300) 17.116 1.911 ( 1.615 10.705 -2.475) 11.105 2.056 ( 7.360 5.235 -1.616) 9.176 2.196 ( 6.554 -2.156 0.974) 6.968 2.375 ( 10.288 1.767 1.178) 10.504 2.545 ( 9.272 3.936 0.371) 10.080 2.697 ( -4.135 -3.310 0.404) 5.312 3.433 ( 5.924 8.315 -2.489) 10.508 4.253 ( -11.026 18.245 1.254) 21.355 5.006 ( 23.777 -3.773 1.244) 24.107 5.481 ( 4.892 4.841 0.057) 6.883 10.195 ( 5.023 -18.517 0.681) 19.198 10.290 ( 0.225 -4.631 -0.166) 4.639 12.050 ( -34.331 -21.721 2.176) 40.684 12.723 ( -20.745 -26.597 -0.122) 33.731 14.528 ( 18.631 27.071 -3.821) 33.085 15.067 ( 5.021 13.308 0.100) 14.224 ======================= Grid point 368 (72/84) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 18.456 8.875 -1.412) 20.527 1.838 ( 3.045 12.709 1.645) 13.172 1.946 ( 2.892 11.717 -1.959) 12.226 2.148 ( 3.576 3.211 -0.582) 4.841 2.377 ( 7.409 -1.494 1.275) 7.665 2.505 ( 0.160 -0.843 1.231) 1.501 2.686 ( 5.502 -0.397 -0.662) 5.556 2.772 ( 12.085 3.404 -0.343) 12.560 3.473 ( -1.385 5.886 -1.124) 6.150 4.016 ( -11.962 15.504 0.546) 19.590 5.436 ( 17.775 -3.156 1.195) 18.092 5.619 ( 7.936 5.840 0.020) 9.853 10.220 ( 0.677 -11.394 0.153) 11.415 10.487 ( 15.559 -22.631 0.088) 27.463 11.387 ( -29.697 -16.068 0.568) 33.770 12.275 ( -22.891 -30.738 -0.114) 38.325 14.812 ( 10.020 25.891 -1.448) 27.800 15.135 ( 1.525 17.667 0.056) 17.732 ======================= Grid point 369 (73/84) ======================= q-point: ( 0.42 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( 3.949 9.966 -0.075) 10.720 1.872 ( 0.601 11.490 0.478) 11.516 2.115 ( 12.915 7.750 -0.618) 15.074 2.233 ( 5.153 2.704 -1.047) 5.913 2.403 ( -3.987 0.612 3.703) 5.476 2.491 ( -0.952 0.133 -2.707) 2.872 2.842 ( 7.942 -0.007 -0.024) 7.942 2.987 ( 6.672 1.812 -0.442) 6.928 3.432 ( -0.194 7.770 -0.176) 7.774 3.770 ( -11.897 12.847 0.121) 17.510 5.719 ( 9.612 -1.517 0.911) 9.774 5.770 ( 5.867 3.709 0.136) 6.942 10.285 ( 6.198 -10.729 -0.176) 12.392 10.853 ( -18.474 -14.241 -0.018) 23.325 10.861 ( 16.780 -28.540 0.000) 33.108 11.793 ( -23.919 -32.965 -0.054) 40.728 14.970 ( 5.990 25.214 -0.421) 25.919 15.131 ( -1.731 21.112 0.049) 21.183 ======================= Grid point 370 (74/84) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( -0.685 11.024 0.128) 11.046 1.871 ( 0.685 11.024 0.128) 11.046 2.301 ( -5.616 2.049 2.939) 6.661 2.301 ( 5.616 2.049 2.939) 6.661 2.395 ( -8.472 3.130 -3.323) 9.624 2.395 ( 8.472 3.130 -3.323) 9.624 2.986 ( -5.334 0.207 -0.057) 5.338 2.986 ( 5.334 0.207 -0.057) 5.338 3.541 ( -9.785 10.828 0.012) 14.594 3.541 ( 9.785 10.828 0.012) 14.594 5.826 ( -0.934 0.835 0.491) 1.345 5.826 ( 0.934 0.835 0.491) 1.345 10.487 ( -13.765 -11.237 -0.308) 17.772 10.487 ( 13.765 -11.237 -0.308) 17.772 11.309 ( -23.107 -32.953 0.041) 40.247 11.309 ( 23.107 -32.953 0.041) 40.247 15.071 ( -3.982 23.701 -0.046) 24.033 15.071 ( 3.982 23.701 -0.046) 24.033 ======================= Grid point 380 (75/84) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 16.613 16.613 -1.776) 23.561 1.992 ( 10.106 10.106 3.288) 14.666 2.096 ( 6.492 6.492 -3.719) 9.906 2.151 ( 2.729 2.729 -0.527) 3.895 2.192 ( 4.289 4.289 0.339) 6.075 2.443 ( 4.450 4.450 1.209) 6.409 2.649 ( -0.823 -0.823 -0.061) 1.165 2.673 ( 8.620 8.620 0.396) 12.197 3.554 ( 3.245 3.245 -1.321) 4.776 4.429 ( -3.108 -3.108 1.785) 4.744 5.095 ( 13.850 13.850 0.100) 19.587 5.607 ( 7.147 7.147 0.061) 10.108 9.931 ( -7.169 -7.169 0.588) 10.155 10.214 ( -2.334 -2.334 -0.091) 3.302 11.543 ( -26.729 -26.729 0.997) 37.814 12.182 ( -26.093 -26.093 -0.112) 36.902 14.990 ( 17.858 17.858 -2.109) 25.343 15.304 ( 9.611 9.611 0.135) 13.593 ======================= Grid point 381 (76/84) ======================= q-point: ( 0.33 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 15.507 12.592 -0.969) 19.999 2.095 ( 1.601 11.501 1.883) 11.763 2.165 ( 2.646 8.497 -1.499) 9.025 2.216 ( 3.454 3.780 -0.715) 5.171 2.354 ( 7.971 -0.611 0.693) 8.025 2.489 ( -0.551 -0.782 0.384) 1.031 2.713 ( 7.084 3.441 -0.269) 7.880 2.884 ( 11.194 7.659 0.088) 13.564 3.574 ( -0.639 3.667 -0.519) 3.758 4.247 ( -11.976 5.411 0.865) 13.170 5.437 ( 16.678 4.301 0.249) 17.226 5.756 ( 6.871 7.142 0.133) 9.911 9.884 ( 1.927 -16.528 0.248) 16.642 10.218 ( 3.301 -7.309 0.036) 8.020 11.002 ( -25.146 -20.902 0.304) 32.701 11.653 ( -25.587 -29.472 -0.065) 39.029 15.272 ( 10.225 18.619 -1.049) 21.267 15.455 ( 5.155 13.345 0.135) 14.307 ======================= Grid point 382 (77/84) ======================= q-point: ( 0.42 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 5.217 10.612 -0.030) 11.825 2.108 ( 0.070 10.796 0.566) 10.811 2.254 ( 5.108 4.826 1.401) 7.165 2.300 ( 5.682 4.024 -2.433) 7.376 2.422 ( -1.197 1.239 2.803) 3.290 2.491 ( 1.247 -0.092 -2.141) 2.480 2.882 ( 8.614 4.493 -0.127) 9.716 3.068 ( 4.641 6.276 -0.241) 7.810 3.579 ( 3.087 6.119 -0.023) 6.853 3.987 ( -12.929 7.304 0.236) 14.851 5.723 ( 10.752 2.425 0.317) 11.026 5.864 ( 3.194 5.288 0.225) 6.181 9.987 ( 7.798 -17.681 -0.062) 19.324 10.369 ( 11.693 -17.312 0.139) 20.891 10.539 ( -19.701 -17.445 -0.001) 26.315 11.142 ( -23.977 -29.866 -0.010) 38.299 15.428 ( 5.470 19.070 -0.463) 19.844 15.518 ( 1.104 16.308 0.053) 16.346 ======================= Grid point 383 (78/84) ======================= q-point: (-0.50 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.100 ( -0.962 10.789 0.148) 10.832 2.100 ( 0.962 10.789 0.148) 10.832 2.333 ( -2.909 1.262 1.550) 3.530 2.333 ( 2.909 1.262 1.550) 3.530 2.463 ( -4.128 2.907 -1.540) 5.279 2.463 ( 4.128 2.907 -1.540) 5.279 3.041 ( -5.997 5.532 -0.210) 8.161 3.041 ( 5.997 5.532 -0.210) 8.161 3.735 ( -11.066 7.489 0.061) 13.362 3.735 ( 11.066 7.489 0.061) 13.362 5.867 ( -3.273 3.248 0.292) 4.620 5.867 ( 3.273 3.248 0.292) 4.620 10.202 ( -13.353 -16.325 -0.117) 21.091 10.202 ( 13.353 -16.325 -0.117) 21.091 10.692 ( -19.418 -26.242 0.082) 32.645 10.692 ( 19.418 -26.242 0.082) 32.645 15.506 ( -2.211 18.317 -0.134) 18.450 15.506 ( 2.211 18.317 -0.134) 18.450 ======================= Grid point 394 (79/84) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 11.150 11.150 -0.365) 15.773 2.237 ( 2.264 2.264 0.103) 3.203 2.282 ( 5.051 5.051 1.479) 7.294 2.346 ( 4.967 4.967 -1.519) 7.186 2.355 ( 2.725 2.725 1.024) 3.987 2.473 ( -0.565 -0.565 -0.788) 1.122 2.837 ( 8.486 8.486 -0.125) 12.001 3.073 ( 10.003 10.003 0.206) 14.148 3.624 ( 1.541 1.541 -0.157) 2.184 4.229 ( -6.008 -6.008 0.605) 8.518 5.605 ( 10.725 10.725 -0.084) 15.168 5.892 ( 5.715 5.715 0.223) 8.086 9.654 ( -5.366 -5.366 0.038) 7.588 10.111 ( -3.246 -3.246 0.167) 4.593 10.565 ( -20.920 -20.920 0.213) 29.587 11.080 ( -26.355 -26.355 -0.026) 37.272 15.575 ( 11.285 11.285 -0.717) 15.975 15.676 ( 8.167 8.167 0.117) 11.550 ======================= Grid point 395 (80/84) ======================= q-point: ( 0.42 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( 4.070 7.039 0.371) 8.140 2.272 ( 1.277 4.372 -0.277) 4.563 2.348 ( 1.450 5.780 1.500) 6.145 2.372 ( 1.240 2.967 0.207) 3.223 2.452 ( 2.803 1.585 0.496) 3.258 2.489 ( 2.274 -0.033 -1.910) 2.970 3.034 ( 9.910 9.876 -0.187) 13.992 3.237 ( 4.161 9.693 -0.035) 10.548 3.672 ( 4.576 2.909 0.082) 5.423 4.052 ( -10.359 -0.745 0.222) 10.388 5.818 ( 9.081 6.312 -0.004) 11.059 5.972 ( 1.737 4.814 0.231) 5.123 9.663 ( 5.843 -11.813 -0.063) 13.179 10.098 ( 2.522 -10.385 0.217) 10.689 10.173 ( -17.137 -17.370 0.192) 24.402 10.586 ( -21.313 -24.365 -0.004) 32.371 15.746 ( 5.635 12.023 -0.446) 13.285 15.792 ( 3.290 10.425 -0.005) 10.932 ======================= Grid point 396 (81/84) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( -0.512 5.692 0.029) 5.715 2.282 ( 0.512 5.692 0.029) 5.715 2.369 ( -0.929 3.243 1.131) 3.558 2.369 ( 0.929 3.243 1.131) 3.558 2.504 ( -1.342 1.167 -0.873) 1.981 2.504 ( 1.342 1.167 -0.873) 1.981 3.208 ( -6.147 10.248 -0.188) 11.952 3.208 ( 6.147 10.248 -0.188) 11.952 3.834 ( -10.292 2.096 0.117) 10.504 3.834 ( 10.292 2.096 0.117) 10.504 5.953 ( -3.799 4.710 0.139) 6.053 5.953 ( 3.799 4.710 0.139) 6.053 9.864 ( -12.962 -14.966 0.053) 19.798 9.864 ( 12.962 -14.966 0.053) 19.798 10.240 ( -11.896 -18.503 0.115) 21.997 10.240 ( 11.896 -18.503 0.115) 21.997 15.814 ( -1.115 11.768 -0.205) 11.823 15.814 ( 1.115 11.768 -0.205) 11.823 ======================= Grid point 408 (82/84) ======================= q-point: ( 0.42 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( 1.437 1.437 0.502) 2.093 2.331 ( 0.970 0.970 -0.312) 1.407 2.437 ( 2.530 2.530 0.819) 3.671 2.442 ( 2.205 2.205 2.137) 3.780 2.492 ( 2.254 2.254 -0.727) 3.269 2.498 ( 1.466 1.466 -1.917) 2.824 3.252 ( 10.525 10.525 -0.175) 14.886 3.420 ( 6.323 6.323 -0.093) 8.942 3.716 ( 2.562 2.562 0.220) 3.630 3.976 ( -6.116 -6.116 0.164) 8.652 5.952 ( 5.980 5.980 -0.042) 8.458 6.045 ( 1.898 1.898 0.169) 2.690 9.541 ( -0.029 -0.029 0.017) 0.044 9.862 ( -12.735 -12.735 0.376) 18.014 9.936 ( -5.053 -5.053 0.217) 7.149 10.153 ( -17.281 -17.281 -0.068) 24.439 15.927 ( 5.852 5.852 -0.373) 8.284 15.947 ( 4.788 4.788 -0.118) 6.772 ======================= Grid point 409 (83/84) ======================= q-point: (-0.50 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( -0.662 0.682 0.157) 0.963 2.330 ( 0.662 0.682 0.157) 0.963 2.457 ( -0.184 3.463 0.896) 3.582 2.457 ( 0.184 3.463 0.896) 3.582 2.522 ( -0.281 0.912 -0.786) 1.237 2.522 ( 0.281 0.912 -0.786) 1.237 3.426 ( -5.386 10.026 -0.162) 11.383 3.426 ( 5.386 10.026 -0.162) 11.383 3.827 ( -7.640 -2.405 0.216) 8.012 3.827 ( 7.640 -2.405 0.216) 8.012 6.040 ( -2.382 3.398 0.056) 4.151 6.040 ( 2.382 3.398 0.056) 4.151 9.641 ( -8.775 -6.310 0.268) 10.812 9.641 ( 8.775 -6.310 0.268) 10.812 9.922 ( -4.712 -12.232 0.040) 13.108 9.922 ( 4.712 -12.232 0.040) 13.108 15.991 ( -0.470 5.631 -0.255) 5.656 15.991 ( 0.470 5.631 -0.255) 5.657 ======================= Grid point 428 (84/84) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( 0.000 0.000 0.125) 0.125 2.336 ( 0.000 0.000 0.125) 0.125 2.489 ( 0.000 0.000 0.789) 0.789 2.489 ( 0.000 0.000 0.789) 0.789 2.537 ( 0.000 0.000 -0.663) 0.663 2.537 ( 0.000 0.000 -0.663) 0.663 3.554 ( 0.000 0.000 -0.284) 0.284 3.554 ( 0.000 0.000 -0.284) 0.284 3.779 ( 0.000 0.000 0.386) 0.386 3.779 ( 0.000 0.000 0.386) 0.386 6.077 ( 0.000 0.000 0.031) 0.031 6.077 ( 0.000 0.000 0.031) 0.031 9.589 ( 0.000 0.000 0.491) 0.491 9.589 ( 0.000 0.000 0.491) 0.491 9.781 ( 0.000 0.000 -0.133) 0.133 9.781 ( 0.000 0.000 -0.133) 0.133 16.048 ( 0.000 0.000 -0.272) 0.272 16.048 ( 0.000 0.000 -0.272) 0.272 =================== 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 3/12960 10.0 295.923 295.923 22.809 0.000 -0.000 0.000 3/12960 20.0 111.862 111.862 6.625 0.000 0.000 0.000 3/12960 30.0 70.445 70.445 3.756 0.000 0.000 0.000 3/12960 40.0 50.606 50.606 2.699 0.000 0.000 0.000 3/12960 50.0 39.336 39.336 2.116 0.000 0.000 0.000 3/12960 60.0 32.213 32.213 1.740 0.000 0.000 0.000 3/12960 70.0 27.360 27.360 1.479 0.000 0.000 0.000 3/12960 80.0 23.861 23.861 1.287 0.000 0.000 0.000 3/12960 90.0 21.224 21.224 1.141 0.000 0.000 0.000 3/12960 100.0 19.163 19.163 1.026 0.000 0.000 0.000 3/12960 110.0 17.504 17.504 0.934 0.000 0.000 0.000 3/12960 120.0 16.135 16.135 0.858 0.000 0.000 0.000 3/12960 130.0 14.982 14.982 0.794 0.000 0.000 0.000 3/12960 140.0 13.995 13.995 0.740 0.000 0.000 0.000 3/12960 150.0 13.139 13.139 0.694 0.000 0.000 0.000 3/12960 160.0 12.386 12.386 0.653 0.000 0.000 0.000 3/12960 170.0 11.719 11.719 0.617 0.000 0.000 0.000 3/12960 180.0 11.123 11.123 0.585 0.000 0.000 0.000 3/12960 190.0 10.585 10.585 0.556 0.000 0.000 0.000 3/12960 200.0 10.099 10.099 0.530 0.000 0.000 0.000 3/12960 210.0 9.656 9.656 0.507 0.000 0.000 0.000 3/12960 220.0 9.250 9.250 0.485 0.000 0.000 0.000 3/12960 230.0 8.877 8.877 0.466 0.000 0.000 0.000 3/12960 240.0 8.533 8.533 0.448 0.000 0.000 0.000 3/12960 250.0 8.215 8.215 0.431 0.000 0.000 0.000 3/12960 260.0 7.920 7.920 0.415 0.000 0.000 0.000 3/12960 270.0 7.645 7.645 0.401 0.000 0.000 0.000 3/12960 280.0 7.388 7.388 0.387 0.000 0.000 0.000 3/12960 290.0 7.148 7.148 0.375 0.000 0.000 0.000 3/12960 300.0 6.923 6.923 0.363 0.000 0.000 0.000 3/12960 310.0 6.711 6.711 0.352 0.000 0.000 0.000 3/12960 320.0 6.512 6.512 0.341 0.000 0.000 0.000 3/12960 330.0 6.324 6.324 0.332 0.000 0.000 0.000 3/12960 340.0 6.147 6.147 0.322 0.000 0.000 0.000 3/12960 350.0 5.979 5.979 0.313 0.000 0.000 0.000 3/12960 360.0 5.820 5.820 0.305 0.000 0.000 0.000 3/12960 370.0 5.669 5.669 0.297 0.000 0.000 0.000 3/12960 380.0 5.526 5.526 0.290 0.000 0.000 0.000 3/12960 390.0 5.389 5.389 0.283 0.000 0.000 0.000 3/12960 400.0 5.260 5.260 0.276 0.000 0.000 0.000 3/12960 410.0 5.136 5.136 0.269 0.000 0.000 0.000 3/12960 420.0 5.018 5.018 0.263 0.000 0.000 0.000 3/12960 430.0 4.905 4.905 0.257 0.000 0.000 0.000 3/12960 440.0 4.797 4.797 0.252 0.000 0.000 0.000 3/12960 450.0 4.693 4.693 0.246 0.000 0.000 0.000 3/12960 460.0 4.594 4.594 0.241 0.000 0.000 0.000 3/12960 470.0 4.499 4.499 0.236 0.000 0.000 0.000 3/12960 480.0 4.408 4.408 0.231 0.000 0.000 0.000 3/12960 490.0 4.320 4.320 0.227 0.000 0.000 0.000 3/12960 500.0 4.236 4.236 0.222 0.000 0.000 0.000 3/12960 510.0 4.155 4.155 0.218 0.000 0.000 0.000 3/12960 520.0 4.077 4.077 0.214 0.000 0.000 0.000 3/12960 530.0 4.002 4.002 0.210 0.000 0.000 0.000 3/12960 540.0 3.929 3.929 0.206 0.000 0.000 0.000 3/12960 550.0 3.860 3.860 0.202 0.000 0.000 0.000 3/12960 560.0 3.792 3.792 0.199 0.000 0.000 0.000 3/12960 570.0 3.727 3.727 0.196 0.000 0.000 0.000 3/12960 580.0 3.664 3.664 0.192 0.000 0.000 0.000 3/12960 590.0 3.603 3.603 0.189 0.000 0.000 0.000 3/12960 600.0 3.544 3.544 0.186 0.000 0.000 0.000 3/12960 610.0 3.487 3.487 0.183 0.000 0.000 0.000 3/12960 620.0 3.432 3.432 0.180 0.000 0.000 0.000 3/12960 630.0 3.378 3.378 0.177 0.000 0.000 0.000 3/12960 640.0 3.326 3.326 0.175 0.000 0.000 0.000 3/12960 650.0 3.276 3.276 0.172 0.000 0.000 0.000 3/12960 660.0 3.227 3.227 0.169 0.000 0.000 0.000 3/12960 670.0 3.180 3.180 0.167 0.000 0.000 0.000 3/12960 680.0 3.133 3.133 0.164 0.000 0.000 0.000 3/12960 690.0 3.089 3.089 0.162 0.000 0.000 0.000 3/12960 700.0 3.045 3.045 0.160 0.000 0.000 0.000 3/12960 710.0 3.003 3.003 0.158 0.000 0.000 0.000 3/12960 720.0 2.962 2.962 0.155 0.000 0.000 0.000 3/12960 730.0 2.922 2.922 0.153 0.000 0.000 0.000 3/12960 740.0 2.883 2.883 0.151 0.000 0.000 0.000 3/12960 750.0 2.845 2.845 0.149 0.000 0.000 0.000 3/12960 760.0 2.808 2.808 0.147 0.000 0.000 0.000 3/12960 770.0 2.772 2.772 0.145 0.000 0.000 0.000 3/12960 780.0 2.737 2.737 0.144 0.000 0.000 0.000 3/12960 790.0 2.702 2.702 0.142 0.000 0.000 0.000 3/12960 800.0 2.669 2.669 0.140 0.000 0.000 0.000 3/12960 810.0 2.636 2.636 0.138 0.000 0.000 0.000 3/12960 820.0 2.604 2.604 0.137 0.000 0.000 0.000 3/12960 830.0 2.573 2.573 0.135 0.000 0.000 0.000 3/12960 840.0 2.543 2.543 0.133 0.000 0.000 0.000 3/12960 850.0 2.513 2.513 0.132 0.000 0.000 0.000 3/12960 860.0 2.485 2.485 0.130 0.000 0.000 0.000 3/12960 870.0 2.456 2.456 0.129 0.000 0.000 0.000 3/12960 880.0 2.429 2.429 0.127 0.000 0.000 0.000 3/12960 890.0 2.402 2.402 0.126 0.000 0.000 0.000 3/12960 900.0 2.375 2.375 0.125 0.000 0.000 0.000 3/12960 910.0 2.349 2.349 0.123 0.000 0.000 0.000 3/12960 920.0 2.324 2.324 0.122 0.000 0.000 0.000 3/12960 930.0 2.299 2.299 0.121 0.000 0.000 0.000 3/12960 940.0 2.275 2.275 0.119 0.000 0.000 0.000 3/12960 950.0 2.251 2.251 0.118 0.000 0.000 0.000 3/12960 960.0 2.228 2.228 0.117 0.000 0.000 0.000 3/12960 970.0 2.205 2.205 0.116 0.000 0.000 0.000 3/12960 980.0 2.183 2.183 0.115 0.000 0.000 0.000 3/12960 990.0 2.161 2.161 0.113 0.000 0.000 0.000 3/12960 1000.0 2.139 2.139 0.112 0.000 0.000 0.000 3/12960 Thermal conductivity related properties were written into "kappa-m12125.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:59:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|