----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:50:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 4.112991460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.112991460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.192280159999999 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 0.66972951493417 126.904 4 I 0.00000000000000 0.50000000000000 0.33027048506583 126.904 *5 La 0.00000000000000 0.50000000000000 0.87140651663978 138.905 6 La 0.50000000000000 0.00000000000000 0.12859348336022 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.112991460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.112991460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.192280159999999 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 0.66972951493417 126.904 > 3 4 I 0.00000000000000 0.50000000000000 0.33027048506583 126.904 > 4 *5 La 0.00000000000000 0.50000000000000 0.87140651663978 138.905 > 5 6 La 0.50000000000000 0.00000000000000 0.12859348336022 138.905 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.338974380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.338974380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.384560319999999 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 0.33486475746709 126.904 > 3 38 I 0.50000000000000 0.00000000000000 0.33486475746709 126.904 > 3 39 I 0.83333333333333 0.00000000000000 0.33486475746709 126.904 > 3 40 I 0.16666666666667 0.33333333333333 0.33486475746709 126.904 > 3 41 I 0.50000000000000 0.33333333333333 0.33486475746709 126.904 > 3 42 I 0.83333333333333 0.33333333333333 0.33486475746709 126.904 > 3 43 I 0.16666666666667 0.66666666666667 0.33486475746709 126.904 > 3 44 I 0.50000000000000 0.66666666666667 0.33486475746709 126.904 > 3 45 I 0.83333333333333 0.66666666666667 0.33486475746709 126.904 > 3 46 I 0.16666666666667 0.00000000000000 0.83486475746709 126.904 > 3 47 I 0.50000000000000 0.00000000000000 0.83486475746709 126.904 > 3 48 I 0.83333333333333 0.00000000000000 0.83486475746709 126.904 > 3 49 I 0.16666666666667 0.33333333333333 0.83486475746709 126.904 > 3 50 I 0.50000000000000 0.33333333333333 0.83486475746709 126.904 > 3 51 I 0.83333333333333 0.33333333333333 0.83486475746709 126.904 > 3 52 I 0.16666666666667 0.66666666666667 0.83486475746709 126.904 > 3 53 I 0.50000000000000 0.66666666666667 0.83486475746709 126.904 > 3 54 I 0.83333333333333 0.66666666666667 0.83486475746709 126.904 > 3 55 I 0.00000000000000 0.16666666666667 0.16513524253291 126.904 > 4 56 I 0.33333333333333 0.16666666666667 0.16513524253291 126.904 > 4 57 I 0.66666666666667 0.16666666666667 0.16513524253291 126.904 > 4 58 I 0.00000000000000 0.50000000000000 0.16513524253291 126.904 > 4 59 I 0.33333333333333 0.50000000000000 0.16513524253291 126.904 > 4 60 I 0.66666666666667 0.50000000000000 0.16513524253291 126.904 > 4 61 I 0.00000000000000 0.83333333333333 0.16513524253291 126.904 > 4 62 I 0.33333333333333 0.83333333333333 0.16513524253291 126.904 > 4 63 I 0.66666666666667 0.83333333333333 0.16513524253291 126.904 > 4 64 I 0.00000000000000 0.16666666666667 0.66513524253291 126.904 > 4 65 I 0.33333333333333 0.16666666666667 0.66513524253291 126.904 > 4 66 I 0.66666666666667 0.16666666666667 0.66513524253291 126.904 > 4 67 I 0.00000000000000 0.50000000000000 0.66513524253291 126.904 > 4 68 I 0.33333333333333 0.50000000000000 0.66513524253291 126.904 > 4 69 I 0.66666666666667 0.50000000000000 0.66513524253291 126.904 > 4 70 I 0.00000000000000 0.83333333333333 0.66513524253291 126.904 > 4 71 I 0.33333333333333 0.83333333333333 0.66513524253291 126.904 > 4 72 I 0.66666666666667 0.83333333333333 0.66513524253291 126.904 > 4 *73 La 0.00000000000000 0.16666666666667 0.43570325831989 138.905 > 5 74 La 0.33333333333333 0.16666666666667 0.43570325831989 138.905 > 5 75 La 0.66666666666667 0.16666666666667 0.43570325831989 138.905 > 5 76 La 0.00000000000000 0.50000000000000 0.43570325831989 138.905 > 5 77 La 0.33333333333333 0.50000000000000 0.43570325831989 138.905 > 5 78 La 0.66666666666667 0.50000000000000 0.43570325831989 138.905 > 5 79 La 0.00000000000000 0.83333333333333 0.43570325831989 138.905 > 5 80 La 0.33333333333333 0.83333333333333 0.43570325831989 138.905 > 5 81 La 0.66666666666667 0.83333333333333 0.43570325831989 138.905 > 5 82 La 0.00000000000000 0.16666666666667 0.93570325831989 138.905 > 5 83 La 0.33333333333333 0.16666666666667 0.93570325831989 138.905 > 5 84 La 0.66666666666667 0.16666666666667 0.93570325831989 138.905 > 5 85 La 0.00000000000000 0.50000000000000 0.93570325831989 138.905 > 5 86 La 0.33333333333333 0.50000000000000 0.93570325831989 138.905 > 5 87 La 0.66666666666667 0.50000000000000 0.93570325831989 138.905 > 5 88 La 0.00000000000000 0.83333333333333 0.93570325831989 138.905 > 5 89 La 0.33333333333333 0.83333333333333 0.93570325831989 138.905 > 5 90 La 0.66666666666667 0.83333333333333 0.93570325831989 138.905 > 5 91 La 0.16666666666667 0.00000000000000 0.06429674168011 138.905 > 6 92 La 0.50000000000000 0.00000000000000 0.06429674168011 138.905 > 6 93 La 0.83333333333333 0.00000000000000 0.06429674168011 138.905 > 6 94 La 0.16666666666667 0.33333333333333 0.06429674168011 138.905 > 6 95 La 0.50000000000000 0.33333333333333 0.06429674168011 138.905 > 6 96 La 0.83333333333333 0.33333333333333 0.06429674168011 138.905 > 6 97 La 0.16666666666667 0.66666666666667 0.06429674168011 138.905 > 6 98 La 0.50000000000000 0.66666666666667 0.06429674168011 138.905 > 6 99 La 0.83333333333333 0.66666666666667 0.06429674168011 138.905 > 6 100 La 0.16666666666667 0.00000000000000 0.56429674168011 138.905 > 6 101 La 0.50000000000000 0.00000000000000 0.56429674168011 138.905 > 6 102 La 0.83333333333333 0.00000000000000 0.56429674168011 138.905 > 6 103 La 0.16666666666667 0.33333333333333 0.56429674168011 138.905 > 6 104 La 0.50000000000000 0.33333333333333 0.56429674168011 138.905 > 6 105 La 0.83333333333333 0.33333333333333 0.56429674168011 138.905 > 6 106 La 0.16666666666667 0.66666666666667 0.56429674168011 138.905 > 6 107 La 0.50000000000000 0.66666666666667 0.56429674168011 138.905 > 6 108 La 0.83333333333333 0.66666666666667 0.56429674168011 138.905 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2190162 0.0000000 0.0000000 0.0000000 5.2190162 0.0000000 0.0000000 0.0000000 4.4666802 -------------------------- Born effective charges -------------------------- 1 O -3.0880544 0.0000000 0.0000000 0.0000000 -3.0880544 0.0000000 0.0000000 0.0000000 -2.3105447 2 O -3.0880544 0.0000000 0.0000000 0.0000000 -3.0880544 0.0000000 0.0000000 0.0000000 -2.3105447 3 I -1.4613500 0.0000000 0.0000000 0.0000000 -1.4613500 0.0000000 0.0000000 0.0000000 -0.8754352 4 I -1.4613500 0.0000000 0.0000000 0.0000000 -1.4613500 0.0000000 0.0000000 0.0000000 -0.8754352 5 La 4.5494044 0.0000000 0.0000000 0.0000000 4.5494044 0.0000000 0.0000000 0.0000000 3.1859799 6 La 4.5494044 0.0000000 0.0000000 0.0000000 4.5494044 0.0000000 0.0000000 0.0000000 3.1859799 ---------------------------------------------------------------------------- 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: 0.145 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.152 --------------------------------- 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 (yy) 0.00000000 (yy) 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 08:50:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:50:08]------------------------- 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 4.112991460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.112991460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.192280159999999 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 0.66972951493417 126.904 4 I 0.00000000000000 0.50000000000000 0.33027048506583 126.904 5 La 0.00000000000000 0.50000000000000 0.87140651663978 138.905 6 La 0.50000000000000 0.00000000000000 0.12859348336022 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.338974380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.338974380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.384560319999999 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 0.33486475746709 126.904 > 37 38 I 0.50000000000000 0.00000000000000 0.33486475746709 126.904 > 37 39 I 0.83333333333333 0.00000000000000 0.33486475746709 126.904 > 37 40 I 0.16666666666667 0.33333333333333 0.33486475746709 126.904 > 37 41 I 0.50000000000000 0.33333333333333 0.33486475746709 126.904 > 37 42 I 0.83333333333333 0.33333333333333 0.33486475746709 126.904 > 37 43 I 0.16666666666667 0.66666666666667 0.33486475746709 126.904 > 37 44 I 0.50000000000000 0.66666666666667 0.33486475746709 126.904 > 37 45 I 0.83333333333333 0.66666666666667 0.33486475746709 126.904 > 37 46 I 0.16666666666667 0.00000000000000 0.83486475746709 126.904 > 37 47 I 0.50000000000000 0.00000000000000 0.83486475746709 126.904 > 37 48 I 0.83333333333333 0.00000000000000 0.83486475746709 126.904 > 37 49 I 0.16666666666667 0.33333333333333 0.83486475746709 126.904 > 37 50 I 0.50000000000000 0.33333333333333 0.83486475746709 126.904 > 37 51 I 0.83333333333333 0.33333333333333 0.83486475746709 126.904 > 37 52 I 0.16666666666667 0.66666666666667 0.83486475746709 126.904 > 37 53 I 0.50000000000000 0.66666666666667 0.83486475746709 126.904 > 37 54 I 0.83333333333333 0.66666666666667 0.83486475746709 126.904 > 37 55 I 0.00000000000000 0.16666666666667 0.16513524253291 126.904 > 55 56 I 0.33333333333333 0.16666666666667 0.16513524253291 126.904 > 55 57 I 0.66666666666667 0.16666666666667 0.16513524253291 126.904 > 55 58 I 0.00000000000000 0.50000000000000 0.16513524253291 126.904 > 55 59 I 0.33333333333333 0.50000000000000 0.16513524253291 126.904 > 55 60 I 0.66666666666667 0.50000000000000 0.16513524253291 126.904 > 55 61 I 0.00000000000000 0.83333333333333 0.16513524253291 126.904 > 55 62 I 0.33333333333333 0.83333333333333 0.16513524253291 126.904 > 55 63 I 0.66666666666667 0.83333333333333 0.16513524253291 126.904 > 55 64 I 0.00000000000000 0.16666666666667 0.66513524253291 126.904 > 55 65 I 0.33333333333333 0.16666666666667 0.66513524253291 126.904 > 55 66 I 0.66666666666667 0.16666666666667 0.66513524253291 126.904 > 55 67 I 0.00000000000000 0.50000000000000 0.66513524253291 126.904 > 55 68 I 0.33333333333333 0.50000000000000 0.66513524253291 126.904 > 55 69 I 0.66666666666667 0.50000000000000 0.66513524253291 126.904 > 55 70 I 0.00000000000000 0.83333333333333 0.66513524253291 126.904 > 55 71 I 0.33333333333333 0.83333333333333 0.66513524253291 126.904 > 55 72 I 0.66666666666667 0.83333333333333 0.66513524253291 126.904 > 55 73 La 0.00000000000000 0.16666666666667 0.43570325831989 138.905 > 73 74 La 0.33333333333333 0.16666666666667 0.43570325831989 138.905 > 73 75 La 0.66666666666667 0.16666666666667 0.43570325831989 138.905 > 73 76 La 0.00000000000000 0.50000000000000 0.43570325831989 138.905 > 73 77 La 0.33333333333333 0.50000000000000 0.43570325831989 138.905 > 73 78 La 0.66666666666667 0.50000000000000 0.43570325831989 138.905 > 73 79 La 0.00000000000000 0.83333333333333 0.43570325831989 138.905 > 73 80 La 0.33333333333333 0.83333333333333 0.43570325831989 138.905 > 73 81 La 0.66666666666667 0.83333333333333 0.43570325831989 138.905 > 73 82 La 0.00000000000000 0.16666666666667 0.93570325831989 138.905 > 73 83 La 0.33333333333333 0.16666666666667 0.93570325831989 138.905 > 73 84 La 0.66666666666667 0.16666666666667 0.93570325831989 138.905 > 73 85 La 0.00000000000000 0.50000000000000 0.93570325831989 138.905 > 73 86 La 0.33333333333333 0.50000000000000 0.93570325831989 138.905 > 73 87 La 0.66666666666667 0.50000000000000 0.93570325831989 138.905 > 73 88 La 0.00000000000000 0.83333333333333 0.93570325831989 138.905 > 73 89 La 0.33333333333333 0.83333333333333 0.93570325831989 138.905 > 73 90 La 0.66666666666667 0.83333333333333 0.93570325831989 138.905 > 73 91 La 0.16666666666667 0.00000000000000 0.06429674168011 138.905 > 91 92 La 0.50000000000000 0.00000000000000 0.06429674168011 138.905 > 91 93 La 0.83333333333333 0.00000000000000 0.06429674168011 138.905 > 91 94 La 0.16666666666667 0.33333333333333 0.06429674168011 138.905 > 91 95 La 0.50000000000000 0.33333333333333 0.06429674168011 138.905 > 91 96 La 0.83333333333333 0.33333333333333 0.06429674168011 138.905 > 91 97 La 0.16666666666667 0.66666666666667 0.06429674168011 138.905 > 91 98 La 0.50000000000000 0.66666666666667 0.06429674168011 138.905 > 91 99 La 0.83333333333333 0.66666666666667 0.06429674168011 138.905 > 91 100 La 0.16666666666667 0.00000000000000 0.56429674168011 138.905 > 91 101 La 0.50000000000000 0.00000000000000 0.56429674168011 138.905 > 91 102 La 0.83333333333333 0.00000000000000 0.56429674168011 138.905 > 91 103 La 0.16666666666667 0.33333333333333 0.56429674168011 138.905 > 91 104 La 0.50000000000000 0.33333333333333 0.56429674168011 138.905 > 91 105 La 0.83333333333333 0.33333333333333 0.56429674168011 138.905 > 91 106 La 0.16666666666667 0.66666666666667 0.56429674168011 138.905 > 91 107 La 0.50000000000000 0.66666666666667 0.56429674168011 138.905 > 91 108 La 0.83333333333333 0.66666666666667 0.56429674168011 138.905 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2190162 0.0000000 0.0000000 0.0000000 5.2190162 0.0000000 0.0000000 0.0000000 4.4666802 -------------------------- Born effective charges -------------------------- 1 O -3.0880544 0.0000000 0.0000000 0.0000000 -3.0880544 0.0000000 0.0000000 0.0000000 -2.3105447 2 O -3.0880544 0.0000000 0.0000000 0.0000000 -3.0880544 0.0000000 0.0000000 0.0000000 -2.3105447 3 I -1.4613500 0.0000000 0.0000000 0.0000000 -1.4613500 0.0000000 0.0000000 0.0000000 -0.8754352 4 I -1.4613500 0.0000000 0.0000000 0.0000000 -1.4613500 0.0000000 0.0000000 0.0000000 -0.8754352 5 La 4.5494044 0.0000000 0.0000000 0.0000000 4.5494044 0.0000000 0.0000000 0.0000000 3.1859799 6 La 4.5494044 0.0000000 0.0000000 0.0000000 4.5494044 0.0000000 0.0000000 0.0000000 3.1859799 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:50:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:50:13]------------------------- 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 4.112991460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.112991460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.192280159999999 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 0.66972951493417 126.904 4 I 0.00000000000000 0.50000000000000 0.33027048506583 126.904 5 La 0.00000000000000 0.50000000000000 0.87140651663978 138.905 6 La 0.50000000000000 0.00000000000000 0.12859348336022 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.338974380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.338974380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.384560319999999 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 0.33486475746709 126.904 > 37 38 I 0.50000000000000 0.00000000000000 0.33486475746709 126.904 > 37 39 I 0.83333333333333 0.00000000000000 0.33486475746709 126.904 > 37 40 I 0.16666666666667 0.33333333333333 0.33486475746709 126.904 > 37 41 I 0.50000000000000 0.33333333333333 0.33486475746709 126.904 > 37 42 I 0.83333333333333 0.33333333333333 0.33486475746709 126.904 > 37 43 I 0.16666666666667 0.66666666666667 0.33486475746709 126.904 > 37 44 I 0.50000000000000 0.66666666666667 0.33486475746709 126.904 > 37 45 I 0.83333333333333 0.66666666666667 0.33486475746709 126.904 > 37 46 I 0.16666666666667 0.00000000000000 0.83486475746709 126.904 > 37 47 I 0.50000000000000 0.00000000000000 0.83486475746709 126.904 > 37 48 I 0.83333333333333 0.00000000000000 0.83486475746709 126.904 > 37 49 I 0.16666666666667 0.33333333333333 0.83486475746709 126.904 > 37 50 I 0.50000000000000 0.33333333333333 0.83486475746709 126.904 > 37 51 I 0.83333333333333 0.33333333333333 0.83486475746709 126.904 > 37 52 I 0.16666666666667 0.66666666666667 0.83486475746709 126.904 > 37 53 I 0.50000000000000 0.66666666666667 0.83486475746709 126.904 > 37 54 I 0.83333333333333 0.66666666666667 0.83486475746709 126.904 > 37 55 I 0.00000000000000 0.16666666666667 0.16513524253291 126.904 > 55 56 I 0.33333333333333 0.16666666666667 0.16513524253291 126.904 > 55 57 I 0.66666666666667 0.16666666666667 0.16513524253291 126.904 > 55 58 I 0.00000000000000 0.50000000000000 0.16513524253291 126.904 > 55 59 I 0.33333333333333 0.50000000000000 0.16513524253291 126.904 > 55 60 I 0.66666666666667 0.50000000000000 0.16513524253291 126.904 > 55 61 I 0.00000000000000 0.83333333333333 0.16513524253291 126.904 > 55 62 I 0.33333333333333 0.83333333333333 0.16513524253291 126.904 > 55 63 I 0.66666666666667 0.83333333333333 0.16513524253291 126.904 > 55 64 I 0.00000000000000 0.16666666666667 0.66513524253291 126.904 > 55 65 I 0.33333333333333 0.16666666666667 0.66513524253291 126.904 > 55 66 I 0.66666666666667 0.16666666666667 0.66513524253291 126.904 > 55 67 I 0.00000000000000 0.50000000000000 0.66513524253291 126.904 > 55 68 I 0.33333333333333 0.50000000000000 0.66513524253291 126.904 > 55 69 I 0.66666666666667 0.50000000000000 0.66513524253291 126.904 > 55 70 I 0.00000000000000 0.83333333333333 0.66513524253291 126.904 > 55 71 I 0.33333333333333 0.83333333333333 0.66513524253291 126.904 > 55 72 I 0.66666666666667 0.83333333333333 0.66513524253291 126.904 > 55 73 La 0.00000000000000 0.16666666666667 0.43570325831989 138.905 > 73 74 La 0.33333333333333 0.16666666666667 0.43570325831989 138.905 > 73 75 La 0.66666666666667 0.16666666666667 0.43570325831989 138.905 > 73 76 La 0.00000000000000 0.50000000000000 0.43570325831989 138.905 > 73 77 La 0.33333333333333 0.50000000000000 0.43570325831989 138.905 > 73 78 La 0.66666666666667 0.50000000000000 0.43570325831989 138.905 > 73 79 La 0.00000000000000 0.83333333333333 0.43570325831989 138.905 > 73 80 La 0.33333333333333 0.83333333333333 0.43570325831989 138.905 > 73 81 La 0.66666666666667 0.83333333333333 0.43570325831989 138.905 > 73 82 La 0.00000000000000 0.16666666666667 0.93570325831989 138.905 > 73 83 La 0.33333333333333 0.16666666666667 0.93570325831989 138.905 > 73 84 La 0.66666666666667 0.16666666666667 0.93570325831989 138.905 > 73 85 La 0.00000000000000 0.50000000000000 0.93570325831989 138.905 > 73 86 La 0.33333333333333 0.50000000000000 0.93570325831989 138.905 > 73 87 La 0.66666666666667 0.50000000000000 0.93570325831989 138.905 > 73 88 La 0.00000000000000 0.83333333333333 0.93570325831989 138.905 > 73 89 La 0.33333333333333 0.83333333333333 0.93570325831989 138.905 > 73 90 La 0.66666666666667 0.83333333333333 0.93570325831989 138.905 > 73 91 La 0.16666666666667 0.00000000000000 0.06429674168011 138.905 > 91 92 La 0.50000000000000 0.00000000000000 0.06429674168011 138.905 > 91 93 La 0.83333333333333 0.00000000000000 0.06429674168011 138.905 > 91 94 La 0.16666666666667 0.33333333333333 0.06429674168011 138.905 > 91 95 La 0.50000000000000 0.33333333333333 0.06429674168011 138.905 > 91 96 La 0.83333333333333 0.33333333333333 0.06429674168011 138.905 > 91 97 La 0.16666666666667 0.66666666666667 0.06429674168011 138.905 > 91 98 La 0.50000000000000 0.66666666666667 0.06429674168011 138.905 > 91 99 La 0.83333333333333 0.66666666666667 0.06429674168011 138.905 > 91 100 La 0.16666666666667 0.00000000000000 0.56429674168011 138.905 > 91 101 La 0.50000000000000 0.00000000000000 0.56429674168011 138.905 > 91 102 La 0.83333333333333 0.00000000000000 0.56429674168011 138.905 > 91 103 La 0.16666666666667 0.33333333333333 0.56429674168011 138.905 > 91 104 La 0.50000000000000 0.33333333333333 0.56429674168011 138.905 > 91 105 La 0.83333333333333 0.33333333333333 0.56429674168011 138.905 > 91 106 La 0.16666666666667 0.66666666666667 0.56429674168011 138.905 > 91 107 La 0.50000000000000 0.66666666666667 0.56429674168011 138.905 > 91 108 La 0.83333333333333 0.66666666666667 0.56429674168011 138.905 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.2190162 0.0000000 0.0000000 0.0000000 5.2190162 0.0000000 0.0000000 0.0000000 4.4666802 -------------------------- Born effective charges -------------------------- 1 O -3.0880544 0.0000000 0.0000000 0.0000000 -3.0880544 0.0000000 0.0000000 0.0000000 -2.3105447 2 O -3.0880544 0.0000000 0.0000000 0.0000000 -3.0880544 0.0000000 0.0000000 0.0000000 -2.3105447 3 I -1.4613500 0.0000000 0.0000000 0.0000000 -1.4613500 0.0000000 0.0000000 0.0000000 -0.8754352 4 I -1.4613500 0.0000000 0.0000000 0.0000000 -1.4613500 0.0000000 0.0000000 0.0000000 -0.8754352 5 La 4.5494044 0.0000000 0.0000000 0.0000000 4.5494044 0.0000000 0.0000000 0.0000000 3.1859799 6 La 4.5494044 0.0000000 0.0000000 0.0000000 4.5494044 0.0000000 0.0000000 0.0000000 3.1859799 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) --------------------------- 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: 0.77, Number of G-points: 307, 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 4.65e-08 4.65e-08 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 1.779 ( 0.000 0.000 -0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 2.265 ( -0.000 0.000 -0.000) 0.000 2.265 ( 0.000 0.000 -0.000) 0.000 2.449 ( -0.000 0.000 -0.000) 0.000 2.975 ( -0.000 0.000 0.000) 0.000 3.763 ( -0.000 0.000 0.000) 0.000 3.763 ( 0.000 0.000 0.000) 0.000 5.613 ( -0.000 0.000 -0.000) 0.000 8.946 ( 0.000 0.000 0.000) 0.000 8.946 ( -0.000 0.000 0.000) 0.000 9.239 ( -0.000 0.000 -0.000) 0.000 12.332 ( 0.000 0.000 0.000) 0.000 12.332 ( -0.000 0.000 0.000) 0.000 13.718 ( 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 4.65e-08 4.65e-08 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.286 ( 16.412 0.000 0.000) 16.412 0.529 ( 25.102 0.000 0.000) 25.102 0.815 ( 38.374 0.000 0.000) 38.374 1.778 ( -0.086 0.000 0.000) 0.086 1.861 ( 7.466 0.000 0.000) 7.466 2.288 ( 2.355 0.000 0.000) 2.355 2.327 ( -7.974 0.000 0.000) 7.974 2.906 ( -5.623 0.000 0.000) 5.623 2.907 ( 13.412 0.000 0.000) 13.412 3.747 ( -1.582 0.000 0.000) 1.582 3.956 ( 17.199 0.000 0.000) 17.199 5.549 ( -5.913 0.000 0.000) 5.913 9.006 ( 5.847 0.000 0.000) 5.847 9.231 ( -0.666 0.000 0.000) 0.666 12.220 ( -11.471 0.000 0.000) 11.471 12.280 ( -5.165 0.000 0.000) 5.165 12.763 ( 7.725 0.000 0.000) 7.725 13.688 ( -2.220 0.000 0.000) 2.220 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 21.087 0.000 0.000) 21.087 0.997 ( 20.538 0.000 0.000) 20.538 1.518 ( 30.076 0.000 0.000) 30.076 1.775 ( -0.155 0.000 0.000) 0.155 2.043 ( 9.461 0.000 0.000) 9.461 2.187 ( -5.409 0.000 0.000) 5.409 2.365 ( 5.376 0.000 0.000) 5.376 2.789 ( -5.326 0.000 0.000) 5.326 3.197 ( 14.143 0.000 0.000) 14.143 3.699 ( -3.169 0.000 0.000) 3.169 4.384 ( 23.585 0.000 0.000) 23.585 5.408 ( -6.810 0.000 0.000) 6.810 9.181 ( 11.383 0.000 0.000) 11.383 9.217 ( -0.543 0.000 0.000) 0.543 11.858 ( -23.903 0.000 0.000) 23.903 12.125 ( -10.096 0.000 0.000) 10.096 12.952 ( 9.890 0.000 0.000) 9.890 13.659 ( -0.308 0.000 0.000) 0.308 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 23.109 0.000 0.000) 23.109 1.347 ( 13.832 0.000 0.000) 13.832 1.772 ( -0.233 0.000 0.000) 0.233 1.977 ( 11.055 0.000 0.000) 11.055 2.150 ( 5.793 0.000 0.000) 5.793 2.204 ( 5.527 0.000 0.000) 5.527 2.510 ( 8.977 0.000 0.000) 8.977 2.714 ( -1.415 0.000 0.000) 1.415 3.427 ( 7.047 0.000 0.000) 7.047 3.619 ( -4.784 0.000 0.000) 4.784 4.864 ( 22.834 0.000 0.000) 22.834 5.325 ( -0.177 0.000 0.000) 0.177 9.220 ( 1.058 0.000 0.000) 1.058 9.462 ( 16.194 0.000 0.000) 16.194 11.292 ( -30.616 0.000 0.000) 30.616 11.874 ( -14.546 0.000 0.000) 14.546 13.135 ( 7.774 0.000 0.000) 7.774 13.666 ( 0.396 0.000 0.000) 0.396 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 7.648 0.000 0.000) 7.648 1.587 ( 22.128 0.000 0.000) 22.128 1.765 ( -0.407 0.000 0.000) 0.407 2.019 ( -0.271 0.000 0.000) 0.271 2.251 ( -0.303 0.000 0.000) 0.303 2.374 ( 9.893 0.000 0.000) 9.893 2.720 ( 11.340 0.000 0.000) 11.340 2.745 ( 4.069 0.000 0.000) 4.069 3.443 ( -5.430 0.000 0.000) 5.430 3.505 ( -6.465 0.000 0.000) 6.465 5.280 ( 17.625 0.000 0.000) 17.625 5.414 ( 8.001 0.000 0.000) 8.001 9.273 ( 4.601 0.000 0.000) 4.601 9.829 ( 19.807 0.000 0.000) 19.807 10.669 ( -29.880 0.000 0.000) 29.880 11.540 ( -18.243 0.000 0.000) 18.243 13.268 ( 5.607 0.000 0.000) 5.607 13.655 ( -1.773 0.000 0.000) 1.773 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 3.806 0.000 0.000) 3.806 1.753 ( -0.844 0.000 0.000) 0.844 1.965 ( 12.330 0.000 0.000) 12.330 2.024 ( 0.838 0.000 0.000) 0.838 2.259 ( 4.042 0.000 0.000) 4.042 2.495 ( 1.768 0.000 0.000) 1.768 2.852 ( 6.232 0.000 0.000) 6.232 2.953 ( 11.368 0.000 0.000) 11.368 3.249 ( -12.190 0.000 0.000) 12.190 3.356 ( -8.235 0.000 0.000) 8.235 5.559 ( 9.627 0.000 0.000) 9.627 5.585 ( 7.254 0.000 0.000) 7.254 9.419 ( 10.114 0.000 0.000) 10.114 10.114 ( -24.367 0.000 0.000) 24.367 10.254 ( 21.847 0.000 0.000) 21.847 11.142 ( -20.888 0.000 0.000) 20.888 13.375 ( 5.287 0.000 0.000) 5.287 13.591 ( -4.440 0.000 0.000) 4.440 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( -1.816 0.000 0.000) 1.816 1.728 ( 1.816 0.000 0.000) 1.816 2.045 ( -0.642 0.000 0.000) 0.642 2.045 ( 0.642 0.000 0.000) 0.642 2.430 ( -8.135 0.000 0.000) 8.135 2.430 ( 8.135 0.000 0.000) 8.135 3.011 ( -10.047 0.000 0.000) 10.047 3.011 ( 10.047 0.000 0.000) 10.047 3.171 ( -10.007 0.000 0.000) 10.007 3.171 ( 10.007 0.000 0.000) 10.007 5.661 ( -0.379 0.000 0.000) 0.379 5.661 ( 0.379 0.000 0.000) 0.379 9.693 ( -17.076 0.000 0.000) 17.076 9.693 ( 17.076 0.000 0.000) 17.076 10.703 ( -22.173 0.000 0.000) 22.173 10.703 ( 22.173 0.000 0.000) 22.173 13.486 ( -5.562 0.000 0.000) 5.562 13.486 ( 5.562 0.000 0.000) 5.562 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 11.976 11.976 0.000) 16.936 0.695 ( 16.711 16.711 0.000) 23.633 1.142 ( 24.705 24.705 0.000) 34.937 1.853 ( 3.400 3.400 0.000) 4.808 1.867 ( 3.869 3.869 0.000) 5.471 2.267 ( -4.976 -4.976 0.000) 7.038 2.312 ( 2.421 2.421 0.000) 3.424 2.842 ( -5.141 -5.141 0.000) 7.271 3.054 ( 11.514 11.514 0.000) 16.283 3.918 ( 5.982 5.982 0.000) 8.459 3.954 ( 9.024 9.024 0.000) 12.762 5.497 ( -4.656 -4.656 0.000) 6.585 8.863 ( -3.379 -3.379 0.000) 4.779 9.234 ( -0.732 -0.732 0.000) 1.035 12.144 ( -9.329 -9.329 0.000) 13.194 12.164 ( -9.786 -9.786 0.000) 13.839 12.962 ( 12.662 12.662 0.000) 17.907 13.691 ( 0.654 0.654 0.000) 0.925 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 19.486 7.334 0.000) 20.821 1.084 ( 19.231 8.817 0.000) 21.156 1.652 ( 23.767 11.807 0.000) 26.538 1.856 ( -0.161 7.288 0.000) 7.290 2.041 ( 9.428 -0.158 0.000) 9.430 2.165 ( -4.474 -2.045 0.000) 4.919 2.392 ( 5.657 2.553 0.000) 6.206 2.736 ( -4.766 -4.296 0.000) 6.416 3.301 ( 11.742 8.882 0.000) 14.724 3.870 ( -4.013 14.978 0.000) 15.507 4.368 ( 23.626 -1.183 0.000) 23.656 5.391 ( -4.844 -1.376 0.000) 5.035 8.935 ( 9.049 -16.153 0.000) 18.515 9.212 ( -1.147 -1.921 0.000) 2.237 11.773 ( -24.463 -8.313 0.000) 25.837 11.964 ( -11.889 -15.184 0.000) 19.285 13.198 ( 10.592 19.177 0.000) 21.907 13.726 ( 2.709 6.085 0.000) 6.661 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 22.132 4.928 0.000) 22.674 1.421 ( 13.486 7.035 0.000) 15.211 1.853 ( -0.023 7.421 0.000) 7.421 2.029 ( 7.383 4.739 0.000) 8.773 2.135 ( 7.260 -1.027 0.000) 7.333 2.202 ( 5.520 -0.157 0.000) 5.522 2.545 ( 9.442 3.091 0.000) 9.935 2.673 ( -0.820 -3.343 0.000) 3.443 3.480 ( 4.638 4.597 0.000) 6.530 3.770 ( -5.831 13.403 0.000) 14.617 4.850 ( 23.005 -1.086 0.000) 23.030 5.346 ( 1.366 2.270 0.000) 2.649 9.169 ( 8.008 -10.159 0.000) 12.936 9.223 ( 8.089 -13.915 0.000) 16.095 11.205 ( -30.315 -8.524 0.000) 31.490 11.679 ( -16.140 -17.878 0.000) 24.085 13.384 ( 7.658 20.962 0.000) 22.317 13.784 ( 2.540 10.478 0.000) 10.782 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 19.417 2.698 0.000) 19.604 1.628 ( 7.329 6.322 0.000) 9.679 1.863 ( 1.772 8.348 0.000) 8.535 2.040 ( -0.364 1.932 0.000) 1.966 2.249 ( -0.286 -0.164 0.000) 0.329 2.367 ( 9.661 -0.278 0.000) 9.665 2.715 ( 4.474 -2.401 0.000) 5.078 2.762 ( 11.445 3.590 0.000) 11.995 3.464 ( -5.879 2.080 0.000) 6.236 3.636 ( -7.427 11.601 0.000) 13.775 5.270 ( 17.888 -0.727 0.000) 17.903 5.449 ( 7.883 3.558 0.000) 8.649 9.234 ( 4.145 -3.779 0.000) 5.609 9.562 ( 19.642 -23.051 0.000) 30.285 10.592 ( -29.260 -7.536 0.000) 30.215 11.316 ( -19.564 -20.349 0.000) 28.228 13.513 ( 5.297 21.218 0.000) 21.869 13.812 ( -0.060 13.802 0.000) 13.802 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 3.611 5.842 0.000) 6.868 1.797 ( 1.019 4.252 0.000) 4.373 2.022 ( 9.231 5.302 0.000) 10.646 2.046 ( 0.889 2.060 0.000) 2.244 2.261 ( 4.687 0.244 0.000) 4.693 2.489 ( 2.082 -0.400 0.000) 2.120 2.826 ( 6.217 -1.886 0.000) 6.497 2.981 ( 8.751 2.160 0.000) 9.014 3.290 ( -8.972 4.171 0.000) 9.895 3.471 ( -8.758 10.103 0.000) 13.371 5.556 ( 10.047 -0.117 0.000) 10.047 5.609 ( 6.430 2.408 0.000) 6.866 9.372 ( 9.745 -4.662 0.000) 10.802 9.986 ( 21.937 -23.601 0.000) 32.222 10.049 ( -23.809 -6.346 0.000) 24.640 10.894 ( -21.845 -22.280 0.000) 31.203 13.611 ( 4.608 20.621 0.000) 21.130 13.780 ( -2.934 16.664 0.000) 16.920 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( -1.541 5.508 0.000) 5.720 1.786 ( 1.541 5.508 0.000) 5.720 2.070 ( -1.080 2.329 0.000) 2.567 2.070 ( 1.080 2.329 0.000) 2.567 2.435 ( -7.564 0.515 0.000) 7.581 2.435 ( 7.564 0.515 0.000) 7.581 2.971 ( -7.769 -2.063 0.000) 8.038 2.971 ( 7.769 -2.063 0.000) 8.038 3.291 ( -8.161 9.527 0.000) 12.545 3.291 ( 8.161 9.527 0.000) 12.545 5.669 ( -1.054 0.913 0.000) 1.394 5.669 ( 1.054 0.913 0.000) 1.394 9.638 ( -16.675 -5.403 0.000) 17.528 9.638 ( 16.675 -5.403 0.000) 17.528 10.440 ( -22.666 -23.400 0.000) 32.578 10.440 ( 22.666 -23.400 0.000) 32.578 13.703 ( -4.396 19.055 0.000) 19.556 13.703 ( 4.397 19.055 0.000) 19.556 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 15.456 15.456 0.000) 21.858 1.332 ( 14.443 14.443 0.000) 20.425 1.927 ( 13.917 13.917 0.000) 19.682 2.026 ( 4.821 4.821 0.000) 6.818 2.047 ( 4.525 4.525 0.000) 6.400 2.118 ( -2.176 -2.176 0.000) 3.077 2.471 ( 5.516 5.516 0.000) 7.801 2.648 ( -3.787 -3.787 0.000) 5.356 3.485 ( 7.767 7.767 0.000) 10.984 4.133 ( 3.783 3.783 0.000) 5.350 4.441 ( 14.205 14.205 0.000) 20.089 5.375 ( 0.423 0.423 0.000) 0.598 8.722 ( -3.343 -3.343 0.000) 4.728 9.159 ( -2.806 -2.806 0.000) 3.968 11.499 ( -21.757 -21.757 0.000) 30.770 11.581 ( -18.236 -18.236 0.000) 25.790 13.570 ( 15.994 15.994 0.000) 22.619 13.877 ( 8.169 8.169 0.000) 11.553 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 19.329 11.558 0.000) 22.521 1.612 ( 11.955 11.157 0.000) 16.352 2.037 ( 0.368 9.810 0.000) 9.817 2.083 ( -0.520 -0.763 0.000) 0.923 2.188 ( 11.013 7.282 0.000) 13.203 2.201 ( 5.624 0.059 0.000) 5.624 2.606 ( 0.258 -2.783 0.000) 2.795 2.625 ( 9.654 4.848 0.000) 10.803 3.576 ( 0.740 3.919 0.000) 3.988 4.067 ( -6.817 12.924 0.000) 14.612 4.855 ( 22.229 3.211 0.000) 22.459 5.427 ( 4.883 5.771 0.000) 7.559 8.788 ( 8.906 -16.405 0.000) 18.667 9.116 ( -1.033 -4.289 0.000) 4.412 10.952 ( -29.198 -16.402 0.000) 33.490 11.220 ( -19.050 -25.678 0.000) 31.973 13.833 ( 10.122 20.989 0.000) 23.302 14.033 ( 6.726 12.939 0.000) 14.583 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 16.692 8.287 0.000) 18.636 1.796 ( 6.373 9.580 0.000) 11.506 2.062 ( 2.788 10.506 0.000) 10.869 2.086 ( 0.663 2.165 0.000) 2.264 2.247 ( -0.297 0.145 0.000) 0.330 2.381 ( 7.701 1.927 0.000) 7.939 2.670 ( 5.518 -1.574 0.000) 5.738 2.844 ( 11.265 4.420 0.000) 12.101 3.520 ( -5.595 3.100 0.000) 6.396 3.902 ( -9.133 12.751 0.000) 15.684 5.272 ( 18.138 1.691 0.000) 18.217 5.559 ( 7.344 7.132 0.000) 10.237 9.034 ( 13.112 -23.446 0.000) 26.864 9.147 ( 5.995 -7.100 0.000) 9.292 10.369 ( -27.541 -14.278 0.000) 31.023 10.803 ( -21.908 -28.369 0.000) 35.843 13.993 ( 6.014 23.729 0.000) 24.479 14.138 ( 3.471 16.922 0.000) 17.275 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 3.275 8.733 0.000) 9.327 1.921 ( 3.435 7.752 0.000) 8.479 2.104 ( 1.109 3.534 0.000) 3.704 2.154 ( 1.638 6.599 0.000) 6.799 2.278 ( 7.785 1.988 0.000) 8.035 2.485 ( 2.217 0.158 0.000) 2.222 2.801 ( 7.126 -0.113 0.000) 7.127 3.026 ( 4.102 2.527 0.000) 4.818 3.410 ( -2.311 7.009 0.000) 7.380 3.705 ( -10.177 11.521 0.000) 15.373 5.569 ( 10.933 1.894 0.000) 11.096 5.687 ( 4.359 5.331 0.000) 6.886 9.225 ( 9.351 -10.936 0.000) 14.389 9.445 ( 19.702 -25.710 0.000) 32.392 9.860 ( -22.261 -12.163 0.000) 25.367 10.343 ( -23.190 -29.892 0.000) 37.833 14.090 ( 3.785 24.362 0.000) 24.654 14.173 ( 0.141 20.394 0.000) 20.394 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( -1.114 8.622 0.000) 8.694 1.934 ( 1.114 8.622 0.000) 8.694 2.132 ( -1.684 3.563 0.000) 3.941 2.132 ( 1.684 3.563 0.000) 3.941 2.453 ( -5.810 1.199 0.000) 5.932 2.453 ( 5.810 1.199 0.000) 5.932 2.958 ( -7.887 1.130 0.000) 7.968 2.958 ( 7.887 1.130 0.000) 7.968 3.502 ( -9.161 10.344 0.000) 13.818 3.502 ( 9.161 10.344 0.000) 13.818 5.708 ( -2.701 3.173 0.000) 4.167 5.708 ( 2.701 3.173 0.000) 4.167 9.476 ( -15.638 -10.674 0.000) 18.934 9.476 ( 15.638 -10.674 0.000) 18.934 9.877 ( -22.501 -29.547 0.000) 37.139 9.877 ( 22.501 -29.547 0.000) 37.139 14.150 ( -2.193 23.086 0.000) 23.190 14.150 ( 2.193 23.086 0.000) 23.190 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 15.462 15.462 0.000) 21.867 1.840 ( 10.411 10.411 0.000) 14.724 2.074 ( 0.530 0.530 0.000) 0.749 2.199 ( 2.615 2.615 0.000) 3.698 2.221 ( 4.578 4.578 0.000) 6.474 2.336 ( 6.353 6.353 0.000) 8.985 2.582 ( 1.172 1.172 0.000) 1.658 2.756 ( 8.336 8.336 0.000) 11.788 3.614 ( -0.306 -0.306 0.000) 0.432 4.192 ( -0.946 -0.946 0.000) 1.338 5.040 ( 14.632 14.632 0.000) 20.693 5.571 ( 7.915 7.915 0.000) 11.194 8.584 ( -3.631 -3.631 0.000) 5.135 9.040 ( -2.716 -2.716 0.000) 3.840 10.536 ( -24.426 -24.426 0.000) 34.543 10.704 ( -24.278 -24.278 0.000) 34.334 14.193 ( 14.353 14.353 0.000) 20.299 14.278 ( 10.825 10.825 0.000) 15.309 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 13.209 11.243 0.000) 17.346 1.995 ( 4.644 9.572 0.000) 10.639 2.120 ( 3.667 1.360 0.000) 3.911 2.234 ( 2.257 2.902 0.000) 3.677 2.280 ( 0.837 5.850 0.000) 5.910 2.439 ( 3.977 3.207 0.000) 5.109 2.671 ( 7.169 2.377 0.000) 7.553 2.952 ( 10.169 6.595 0.000) 12.120 3.573 ( -3.064 1.888 0.000) 3.599 4.084 ( -8.253 4.267 0.000) 9.291 5.369 ( 16.076 8.214 0.000) 18.053 5.724 ( 6.670 8.650 0.000) 10.923 8.625 ( 7.094 -15.062 0.000) 16.649 9.023 ( 1.461 -5.552 0.000) 5.741 10.021 ( -24.823 -19.731 0.000) 31.710 10.224 ( -23.645 -27.806 0.000) 36.500 14.420 ( 8.319 17.867 0.000) 19.709 14.460 ( 7.027 14.406 0.000) 16.029 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 2.887 7.924 0.000) 8.434 2.095 ( 3.827 8.887 0.000) 9.676 2.181 ( 1.871 3.952 0.000) 4.372 2.235 ( -1.820 1.725 0.000) 2.508 2.366 ( 7.091 5.489 0.000) 8.967 2.496 ( 1.379 0.798 0.000) 1.594 2.843 ( 9.371 4.879 0.000) 10.565 3.103 ( 2.506 5.497 0.000) 6.041 3.542 ( 2.020 5.454 0.000) 5.816 3.890 ( -10.449 6.047 0.000) 12.073 5.649 ( 11.001 6.083 0.000) 12.571 5.820 ( 2.297 7.495 0.000) 7.839 8.848 ( 14.382 -21.236 0.000) 25.648 9.112 ( 7.595 -10.588 0.000) 13.030 9.561 ( -20.431 -17.266 0.000) 26.750 9.750 ( -22.559 -27.384 0.000) 35.479 14.542 ( 3.968 19.567 0.000) 19.965 14.562 ( 3.039 17.351 0.000) 17.615 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( -1.407 8.305 0.000) 8.423 2.112 ( 1.407 8.305 0.000) 8.423 2.204 ( -0.959 3.456 0.000) 3.587 2.204 ( 0.959 3.456 0.000) 3.587 2.480 ( -3.280 1.317 0.000) 3.534 2.480 ( 3.280 1.317 0.000) 3.534 3.029 ( -8.041 6.068 0.000) 10.074 3.029 ( 8.041 6.068 0.000) 10.074 3.678 ( -9.852 6.566 0.000) 11.840 3.678 ( 9.852 6.566 0.000) 11.840 5.803 ( -4.148 6.187 0.000) 7.449 5.803 ( 4.148 6.187 0.000) 7.449 9.181 ( -17.686 -19.465 0.000) 26.300 9.181 ( 17.686 -19.465 0.000) 26.300 9.347 ( -16.052 -20.172 0.000) 25.780 9.347 ( 16.052 -20.172 0.000) 25.780 14.587 ( -0.517 19.268 0.000) 19.275 14.587 ( 0.517 19.268 0.000) 19.275 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( 9.066 9.066 0.000) 12.822 2.142 ( 2.490 2.490 0.000) 3.521 2.174 ( 6.172 6.172 0.000) 8.728 2.255 ( 0.560 0.560 0.000) 0.793 2.385 ( 3.420 3.420 0.000) 4.837 2.491 ( 1.775 1.775 0.000) 2.510 2.790 ( 9.137 9.137 0.000) 12.921 3.113 ( 8.734 8.734 0.000) 12.352 3.594 ( 0.338 0.338 0.000) 0.477 4.076 ( -4.330 -4.330 0.000) 6.123 5.583 ( 11.768 11.768 0.000) 16.643 5.884 ( 6.522 6.522 0.000) 9.223 8.445 ( -2.633 -2.633 0.000) 3.724 8.933 ( -2.987 -2.987 0.000) 4.225 9.594 ( -21.325 -21.325 0.000) 30.158 9.699 ( -24.053 -24.053 0.000) 34.016 14.709 ( 9.967 9.967 0.000) 14.096 14.711 ( 10.925 10.925 0.000) 15.450 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( 2.265 3.841 0.000) 4.459 2.256 ( 0.500 3.411 0.000) 3.447 2.262 ( 2.197 4.324 0.000) 4.850 2.271 ( 2.820 4.865 0.000) 5.624 2.449 ( 3.293 2.715 0.000) 4.268 2.513 ( 0.419 0.733 0.000) 0.845 3.004 ( 10.987 10.455 0.000) 15.167 3.251 ( 2.913 8.690 0.000) 9.166 3.620 ( 3.685 2.232 0.000) 4.308 3.941 ( -8.357 -0.773 0.000) 8.392 5.805 ( 9.405 8.657 0.000) 12.783 5.970 ( 1.664 6.742 0.000) 6.944 8.512 ( 8.877 -11.036 0.000) 14.163 8.916 ( 1.641 -8.760 0.000) 8.912 9.180 ( -20.360 -18.799 0.000) 27.712 9.264 ( -17.281 -21.062 0.000) 27.244 14.862 ( 5.099 12.055 0.000) 13.089 14.869 ( 4.915 12.670 0.000) 13.590 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( -1.979 2.903 0.000) 3.513 2.230 ( 1.979 2.903 0.000) 3.513 2.293 ( -0.325 5.474 0.000) 5.484 2.293 ( 0.325 5.474 0.000) 5.484 2.503 ( -1.586 0.951 0.000) 1.849 2.503 ( 1.586 0.951 0.000) 1.849 3.198 ( -7.209 10.065 0.000) 12.380 3.198 ( 7.209 10.065 0.000) 12.380 3.759 ( -8.953 1.505 0.000) 9.079 3.759 ( 8.953 1.505 0.000) 9.079 5.945 ( -4.185 7.241 0.000) 8.364 5.945 ( 4.185 7.241 0.000) 8.364 8.785 ( -17.367 -16.585 0.000) 24.014 8.785 ( 17.367 -16.585 0.000) 24.014 9.013 ( -8.183 -14.858 0.000) 16.963 9.013 ( 8.183 -14.858 0.000) 16.963 14.916 ( -0.232 13.042 0.000) 13.044 14.916 ( 0.232 13.042 0.000) 13.044 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( 1.920 1.920 0.000) 2.715 2.271 ( 0.331 0.331 0.000) 0.468 2.353 ( 2.815 2.815 0.000) 3.981 2.358 ( 2.775 2.775 0.000) 3.925 2.492 ( 1.809 1.809 0.000) 2.558 2.523 ( 0.284 0.284 0.000) 0.401 3.229 ( 10.818 10.818 0.000) 15.298 3.415 ( 5.628 5.628 0.000) 7.959 3.649 ( 1.879 1.879 0.000) 2.657 3.876 ( -5.251 -5.251 0.000) 7.426 5.971 ( 7.099 7.099 0.000) 10.039 6.071 ( 2.762 2.762 0.000) 3.907 8.415 ( 1.400 1.400 0.000) 1.980 8.772 ( -4.953 -4.953 0.000) 7.005 8.865 ( -15.729 -15.729 0.000) 22.245 8.871 ( -13.441 -13.441 0.000) 19.009 15.047 ( 6.218 6.218 0.000) 8.793 15.057 ( 5.925 5.925 0.000) 8.379 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( -0.792 1.149 0.000) 1.395 2.267 ( 0.792 1.149 0.000) 1.395 2.382 ( -0.143 2.857 0.000) 2.860 2.382 ( 0.143 2.856 0.000) 2.860 2.520 ( -0.759 0.760 0.000) 1.074 2.520 ( 0.759 0.760 0.000) 1.074 3.407 ( -5.832 9.724 0.000) 11.339 3.407 ( 5.832 9.724 0.000) 11.339 3.747 ( -6.849 -2.495 0.000) 7.289 3.747 ( 6.849 -2.495 0.000) 7.289 6.072 ( -2.617 4.810 0.000) 5.476 6.072 ( 2.617 4.810 0.000) 5.476 8.555 ( -11.884 -5.803 0.000) 13.225 8.555 ( 11.884 -5.803 0.000) 13.225 8.737 ( -2.025 -11.733 0.000) 11.906 8.737 ( 2.025 -11.733 0.000) 11.906 15.113 ( -0.283 6.452 0.000) 6.459 15.113 ( 0.283 6.452 0.000) 6.459 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.529 ( 0.000 0.000 0.000) 0.000 2.529 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 6.123 ( 0.000 0.000 0.000) 0.000 6.123 ( 0.000 0.000 0.000) 0.000 8.528 ( 0.000 0.000 0.000) 0.000 8.528 ( 0.000 0.000 0.000) 0.000 8.584 ( -0.000 -0.000 0.000) 0.000 8.584 ( 0.000 0.000 0.000) 0.000 15.178 ( 0.000 0.000 0.000) 0.000 15.178 ( 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 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( -0.000 0.000 11.257) 11.257 0.273 ( 0.000 0.000 11.257) 11.257 0.317 ( 0.000 0.000 13.052) 13.052 1.728 ( 0.000 0.000 -3.976) 3.976 1.728 ( 0.000 0.000 -3.976) 3.976 2.291 ( 0.000 0.000 1.990) 1.990 2.291 ( -0.000 0.000 1.990) 1.990 2.386 ( 0.000 0.000 -5.024) 5.024 3.323 ( 0.000 0.000 1.962) 1.962 3.762 ( -0.000 0.000 -0.128) 0.128 3.762 ( 0.000 0.000 -0.128) 0.128 5.618 ( -0.000 0.000 0.396) 0.396 8.949 ( -0.000 0.000 0.185) 0.185 8.949 ( 0.000 0.000 0.185) 0.185 9.238 ( 0.000 0.000 -0.100) 0.100 12.332 ( 0.000 0.000 -0.003) 0.003 12.332 ( 0.000 -0.000 -0.003) 0.003 15.452 ( -0.000 -0.000 0.076) 0.076 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 8.570 0.000 5.382) 10.120 0.597 ( 22.401 0.000 5.310) 23.021 0.865 ( 35.224 0.000 3.495) 35.397 1.730 ( 0.160 0.000 -3.818) 3.821 1.840 ( 8.738 0.000 -2.307) 9.037 2.288 ( -5.644 0.000 -2.887) 6.340 2.312 ( 2.071 0.000 1.787) 2.736 2.606 ( 16.772 0.000 -9.487) 19.269 3.110 ( -9.459 0.000 4.699) 10.562 3.746 ( -1.566 0.000 -0.115) 1.570 4.015 ( 18.889 0.000 3.342) 19.182 5.528 ( -6.147 0.000 -1.087) 6.242 9.008 ( 5.810 0.000 0.154) 5.812 9.230 ( -0.524 0.000 -0.160) 0.548 10.822 ( 96.922 0.000 -62.453) 115.300 12.280 ( -5.165 0.000 -0.003) 5.165 12.319 ( -1.647 0.000 -0.719) 1.797 14.708 ( -48.737 0.000 24.637) 54.610 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 18.775 0.000 -2.494) 18.940 1.036 ( 19.816 0.000 3.270) 20.084 1.520 ( 27.677 0.000 -0.207) 27.678 1.734 ( 0.300 0.000 -3.343) 3.357 2.036 ( 9.319 0.000 -0.021) 9.319 2.202 ( -1.361 0.000 0.734) 1.547 2.381 ( 4.920 0.000 1.231) 5.072 2.786 ( -1.238 0.000 -0.002) 1.238 3.098 ( 9.959 0.000 -7.100) 12.231 3.698 ( -3.146 0.000 -0.081) 3.147 4.457 ( 23.538 0.000 5.104) 24.085 5.397 ( -6.017 0.000 -0.832) 6.075 9.182 ( 11.326 0.000 0.075) 11.326 9.219 ( -0.440 0.000 0.072) 0.446 11.816 ( -3.475 0.000 -4.419) 5.622 12.125 ( -10.099 0.000 -0.005) 10.099 12.458 ( 25.719 0.000 -25.590) 36.281 13.967 ( -22.568 0.000 13.914) 26.512 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 22.539 0.000 -4.655) 23.015 1.375 ( 13.329 0.000 2.421) 13.547 1.741 ( 0.350 0.000 -2.572) 2.596 1.912 ( 9.603 0.000 -4.266) 10.508 2.188 ( 8.160 0.000 3.254) 8.785 2.277 ( 6.573 0.000 4.619) 8.033 2.517 ( 8.601 0.000 0.566) 8.619 2.715 ( -2.842 0.000 0.416) 2.872 3.324 ( 8.642 0.000 -8.098) 11.844 3.618 ( -4.763 0.000 -0.043) 4.763 4.928 ( 22.154 0.000 4.743) 22.656 5.327 ( 0.126 0.000 0.082) 0.151 9.221 ( 0.952 0.000 0.095) 0.956 9.462 ( 16.142 0.000 -0.016) 16.142 11.356 ( -31.599 0.000 5.468) 32.068 11.874 ( -14.556 0.000 -0.015) 14.556 12.949 ( 18.240 0.000 -13.520) 22.705 13.719 ( -5.153 0.000 2.829) 5.879 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 22.140 0.000 -4.766) 22.647 1.578 ( 7.095 0.000 1.546) 7.262 1.747 ( 0.165 0.000 -1.612) 1.620 2.007 ( 2.934 0.000 -1.370) 3.238 2.285 ( -0.671 0.000 3.513) 3.577 2.422 ( 6.904 0.000 3.277) 7.642 2.722 ( 11.184 0.000 0.149) 11.185 2.727 ( 4.050 0.000 -1.556) 4.338 3.381 ( -3.233 0.000 -4.841) 5.821 3.505 ( -6.454 0.000 -0.016) 6.454 5.326 ( 16.572 0.000 3.580) 16.955 5.417 ( 8.178 0.000 0.279) 8.183 9.270 ( 4.263 0.000 -0.268) 4.271 9.828 ( 19.778 0.000 -0.083) 19.778 10.696 ( -31.779 0.000 2.220) 31.857 11.540 ( -18.261 0.000 -0.037) 18.261 13.217 ( 9.446 0.000 -3.898) 10.219 13.656 ( -2.522 0.000 -0.043) 2.522 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 3.359 0.000 0.643) 3.420 1.745 ( -0.414 0.000 -0.719) 0.829 1.912 ( 13.927 0.000 -2.598) 14.168 2.085 ( 4.657 0.000 2.302) 5.194 2.242 ( -0.522 0.000 -0.004) 0.522 2.491 ( -0.679 0.000 -0.991) 1.201 2.847 ( 7.191 0.000 -0.257) 7.195 2.953 ( 11.333 0.000 0.012) 11.333 3.228 ( -10.424 0.000 -1.623) 10.550 3.356 ( -8.235 0.000 -0.008) 8.235 5.580 ( 8.557 0.000 1.269) 8.651 5.600 ( 7.881 0.000 1.582) 8.039 9.409 ( 9.798 0.000 -0.839) 9.834 10.111 ( -25.335 0.000 -0.185) 25.336 10.253 ( 21.843 0.000 -0.109) 21.843 11.141 ( -20.909 0.000 -0.069) 20.909 13.370 ( 6.371 0.000 -0.363) 6.381 13.590 ( -4.193 0.000 -0.066) 4.193 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( -1.472 0.000 -0.046) 1.472 1.727 ( 1.472 0.000 -0.046) 1.472 2.073 ( -4.560 0.000 2.531) 5.216 2.073 ( 4.560 0.000 2.531) 5.216 2.384 ( -9.476 0.000 -3.982) 10.279 2.384 ( 9.476 0.000 -3.982) 10.279 3.015 ( -9.615 0.000 0.314) 9.621 3.015 ( 9.615 0.000 0.314) 9.621 3.171 ( -10.006 0.000 -0.010) 10.006 3.171 ( 10.006 0.000 -0.010) 10.006 5.677 ( -0.649 0.000 1.265) 1.422 5.677 ( 0.649 0.000 1.265) 1.422 9.680 ( -17.212 0.000 -1.041) 17.244 9.680 ( 17.212 0.000 -1.041) 17.244 10.702 ( -22.188 0.000 -0.099) 22.188 10.702 ( 22.188 0.000 -0.099) 22.188 13.490 ( -5.510 0.000 0.307) 5.519 13.490 ( 5.510 0.000 0.307) 5.519 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 8.253 8.253 1.148) 11.727 0.749 ( 15.659 15.659 4.319) 22.562 1.169 ( 23.164 23.164 1.844) 32.811 1.797 ( 3.238 3.238 -4.333) 6.305 1.862 ( 4.954 4.954 -0.553) 7.029 2.240 ( -3.866 -3.866 -2.148) 5.873 2.338 ( 2.377 2.377 1.916) 3.869 2.737 ( 7.878 7.878 -6.806) 13.056 3.041 ( -1.850 -1.850 -0.455) 2.656 3.955 ( 9.135 9.135 0.109) 12.919 3.999 ( 6.900 6.900 5.066) 10.995 5.480 ( -4.261 -4.261 -1.143) 6.133 8.864 ( -3.316 -3.316 0.076) 4.691 9.241 ( -0.523 -0.523 0.540) 0.915 11.601 ( 46.132 46.132 -44.647) 79.055 12.142 ( -9.392 -9.392 -0.129) 13.283 12.394 ( 5.297 5.297 -6.278) 9.774 14.351 ( -26.249 -26.249 22.321) 43.315 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 18.098 6.546 -3.437) 19.550 1.122 ( 18.718 8.704 3.181) 20.886 1.642 ( 21.229 10.587 -1.141) 23.750 1.819 ( 0.542 7.497 -3.307) 8.212 2.037 ( 9.068 0.354 0.597) 9.094 2.179 ( -0.555 -1.935 0.604) 2.102 2.412 ( 5.131 2.802 1.507) 6.038 2.751 ( -4.164 -3.649 1.620) 5.769 3.175 ( 11.793 7.992 -9.286) 17.005 3.901 ( -4.668 17.461 1.783) 18.162 4.424 ( 23.856 -2.874 4.167) 24.387 5.384 ( -4.234 -0.984 -0.480) 4.374 8.935 ( 8.903 -15.638 -0.048) 17.995 9.220 ( -1.071 -1.857 0.740) 2.268 11.808 ( -19.057 -5.723 3.187) 20.151 11.969 ( -10.339 -13.177 0.682) 16.763 12.779 ( 27.433 26.747 -25.743) 46.159 13.937 ( -12.137 -1.518 9.604) 15.551 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 21.945 5.049 -4.572) 22.978 1.450 ( 13.015 7.107 2.495) 15.037 1.822 ( 0.536 7.363 -2.594) 7.825 1.956 ( 7.323 4.080 -4.511) 9.520 2.171 ( 7.549 -1.376 2.835) 8.181 2.278 ( 7.307 0.275 4.637) 8.659 2.552 ( 8.702 3.010 0.576) 9.226 2.674 ( -2.088 -3.328 0.268) 3.938 3.380 ( 6.661 5.278 -7.427) 11.287 3.788 ( -6.375 14.803 1.068) 16.153 4.903 ( 22.514 -2.188 3.966) 22.965 5.348 ( 1.543 2.344 0.167) 2.811 9.163 ( 8.359 -10.525 -0.528) 13.451 9.235 ( 7.514 -13.129 0.990) 15.160 11.264 ( -31.646 -9.061 4.901) 33.280 11.682 ( -16.520 -17.666 0.326) 24.189 13.225 ( 16.161 23.307 -11.643) 30.659 13.823 ( -1.323 9.327 1.947) 9.620 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 20.404 3.423 -3.989) 21.070 1.647 ( 6.903 6.426 1.618) 9.569 1.835 ( 1.106 7.773 -2.155) 8.142 2.032 ( 2.779 2.331 -1.214) 3.825 2.278 ( 0.077 -0.586 3.163) 3.218 2.412 ( 6.306 -0.610 3.043) 7.029 2.697 ( 4.887 -2.215 -1.410) 5.548 2.762 ( 10.921 3.400 -0.035) 11.438 3.409 ( -3.698 2.841 -4.137) 6.234 3.643 ( -7.884 12.178 0.457) 14.515 5.310 ( 17.130 -1.394 3.080) 17.460 5.453 ( 7.961 3.543 0.253) 8.717 9.232 ( 3.866 -3.699 -0.220) 5.355 9.564 ( 19.535 -22.813 0.180) 30.034 10.616 ( -30.951 -7.820 1.957) 31.983 11.314 ( -19.642 -20.409 -0.100) 28.326 13.466 ( 8.564 21.565 -3.625) 23.485 13.814 ( -0.601 13.845 0.020) 13.858 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 3.217 5.822 0.622) 6.680 1.792 ( 1.527 4.524 -0.436) 4.795 1.963 ( 10.553 4.700 -2.380) 11.795 2.115 ( 5.202 3.052 2.206) 6.422 2.242 ( -0.196 0.069 -0.047) 0.213 2.485 ( -0.056 -0.473 -0.949) 1.062 2.824 ( 7.041 -1.722 -0.092) 7.249 2.976 ( 8.568 1.748 -0.437) 8.755 3.274 ( -7.247 4.660 -1.143) 8.691 3.472 ( -8.950 10.242 0.077) 13.601 5.581 ( 9.373 -0.241 1.915) 9.570 5.616 ( 6.762 2.156 0.631) 7.125 9.363 ( 9.455 -4.533 -0.731) 10.511 9.986 ( 21.683 -23.374 0.052) 31.883 10.047 ( -24.468 -6.376 -0.146) 25.285 10.892 ( -21.810 -22.326 -0.119) 31.211 13.604 ( 5.610 20.452 -0.539) 21.215 13.780 ( -2.784 16.722 -0.003) 16.953 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( -1.275 5.585 0.022) 5.729 1.786 ( 1.275 5.585 0.022) 5.729 2.098 ( -4.391 2.292 2.511) 5.553 2.098 ( 4.391 2.292 2.511) 5.553 2.392 ( -8.899 0.893 -3.682) 9.672 2.392 ( 8.899 0.893 -3.682) 9.672 2.974 ( -7.224 -2.182 0.235) 7.550 2.974 ( 7.224 -2.182 0.235) 7.550 3.290 ( -8.137 9.529 -0.018) 12.531 3.290 ( 8.137 9.529 -0.018) 12.531 5.683 ( -0.717 0.770 1.148) 1.557 5.683 ( 0.717 0.770 1.148) 1.557 9.626 ( -16.797 -5.254 -0.917) 17.623 9.626 ( 16.797 -5.254 -0.917) 17.623 10.440 ( -22.603 -23.341 -0.033) 32.491 10.440 ( 22.603 -23.341 -0.033) 32.491 13.705 ( -4.449 18.922 0.179) 19.439 13.705 ( 4.449 18.922 0.179) 19.439 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 15.260 15.260 -4.353) 22.016 1.368 ( 14.295 14.295 3.025) 20.441 1.879 ( 11.295 11.295 -3.304) 16.311 1.970 ( 5.006 5.006 -4.517) 8.399 2.073 ( 3.262 3.262 2.219) 5.119 2.159 ( 2.249 2.249 2.532) 4.065 2.492 ( 5.307 5.307 1.553) 7.664 2.664 ( -4.264 -4.264 1.465) 6.205 3.370 ( 9.397 9.397 -8.325) 15.682 4.218 ( 3.153 3.153 5.752) 7.278 4.445 ( 14.197 14.197 0.315) 20.081 5.375 ( 0.664 0.664 0.052) 0.940 8.731 ( -3.100 -3.100 0.664) 4.434 9.167 ( -2.970 -2.970 0.634) 4.248 11.577 ( -18.245 -18.245 -0.272) 25.804 11.579 ( -22.308 -22.308 6.784) 32.270 13.331 ( 24.480 24.480 -16.495) 38.349 13.955 ( 3.438 3.438 3.458) 5.966 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 19.661 11.930 -4.130) 23.365 1.642 ( 11.556 11.212 2.658) 16.320 2.003 ( 1.595 9.445 -2.707) 9.954 2.048 ( 2.030 3.798 -3.533) 5.570 2.154 ( 7.390 0.380 1.083) 7.479 2.300 ( 7.684 2.310 4.516) 9.208 2.598 ( -0.118 -1.789 -0.211) 1.805 2.641 ( 8.151 3.909 0.925) 9.087 3.501 ( 2.873 5.530 -5.418) 8.258 4.112 ( -8.453 14.002 3.085) 16.644 4.876 ( 22.558 1.444 1.694) 22.667 5.430 ( 4.894 5.761 0.229) 7.563 8.799 ( 8.880 -16.017 0.806) 18.332 9.118 ( -1.330 -4.482 0.246) 4.681 10.996 ( -30.681 -17.192 3.527) 35.345 11.223 ( -19.401 -25.979 0.303) 32.425 13.728 ( 14.900 23.713 -7.745) 29.057 14.051 ( 5.228 12.166 0.818) 13.267 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 17.872 8.854 -2.941) 20.160 1.817 ( 5.997 9.707 1.799) 11.551 2.022 ( 0.911 9.517 -2.456) 9.871 2.095 ( 3.462 3.859 -0.610) 5.220 2.267 ( 1.508 -0.297 2.327) 2.789 2.411 ( 4.450 0.723 2.001) 4.932 2.658 ( 6.046 -1.217 -0.933) 6.238 2.843 ( 10.651 4.531 -0.130) 11.576 3.485 ( -3.902 4.134 -2.602) 6.251 3.921 ( -10.120 13.213 1.354) 16.698 5.293 ( 17.947 0.664 1.705) 18.040 5.562 ( 7.403 7.139 0.248) 10.287 9.042 ( 12.700 -23.436 0.685) 26.664 9.144 ( 5.980 -6.922 -0.265) 9.151 10.386 ( -28.691 -14.662 1.357) 32.249 10.801 ( -22.001 -28.380 -0.168) 35.910 13.955 ( 8.123 24.261 -2.911) 25.750 14.141 ( 3.208 16.971 0.141) 17.272 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 3.394 8.546 0.411) 9.204 1.923 ( 3.545 8.165 0.219) 8.904 2.076 ( 4.381 5.809 -1.128) 7.362 2.210 ( 4.555 6.072 2.271) 7.923 2.248 ( 2.217 0.746 -0.959) 2.529 2.478 ( 0.957 -0.125 -1.015) 1.401 2.801 ( 7.541 -0.082 0.040) 7.542 3.016 ( 3.982 2.545 -0.807) 4.794 3.404 ( -1.299 7.329 -0.464) 7.458 3.709 ( -10.613 11.708 0.356) 15.806 5.586 ( 10.647 1.354 1.308) 10.812 5.692 ( 4.555 5.299 0.454) 7.002 9.219 ( 9.029 -10.709 -0.454) 14.015 9.448 ( 19.683 -25.702 0.230) 32.374 9.860 ( -22.852 -12.083 -0.062) 25.850 10.341 ( -23.097 -29.875 -0.149) 37.762 14.080 ( 4.579 24.247 -0.782) 24.688 14.174 ( 0.121 20.417 0.074) 20.417 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( -0.998 8.668 0.128) 8.726 1.936 ( 0.998 8.668 0.128) 8.726 2.158 ( -3.722 3.367 2.277) 5.511 2.158 ( 3.722 3.367 2.277) 5.511 2.421 ( -6.788 1.924 -2.716) 7.560 2.421 ( 6.788 1.924 -2.716) 7.560 2.957 ( -7.344 0.875 -0.078) 7.397 2.957 ( 7.344 0.875 -0.078) 7.397 3.502 ( -9.209 10.404 0.034) 13.894 3.502 ( 9.209 10.404 0.034) 13.894 5.718 ( -2.430 2.953 0.847) 3.917 5.718 ( 2.430 2.953 0.847) 3.917 9.468 ( -15.747 -10.479 -0.619) 18.925 9.468 ( 15.747 -10.479 -0.619) 18.925 9.878 ( -22.353 -29.479 0.062) 36.995 9.878 ( 22.353 -29.479 0.062) 36.995 14.150 ( -2.400 22.942 -0.053) 23.067 14.150 ( 2.400 22.942 -0.053) 23.067 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 16.004 16.004 -3.298) 22.872 1.870 ( 10.188 10.188 2.614) 14.643 2.084 ( 1.466 1.466 0.102) 2.076 2.180 ( 5.097 5.097 -3.444) 7.988 2.185 ( 3.621 3.621 -0.091) 5.122 2.376 ( 4.342 4.342 2.749) 6.727 2.575 ( 1.029 1.029 -0.515) 1.543 2.768 ( 8.132 8.132 0.912) 11.536 3.572 ( 1.162 1.162 -3.078) 3.490 4.238 ( -1.935 -1.935 3.437) 4.393 5.041 ( 14.535 14.535 0.097) 20.555 5.573 ( 7.931 7.931 0.211) 11.218 8.597 ( -3.790 -3.790 0.975) 5.448 9.040 ( -2.784 -2.784 0.020) 3.937 10.562 ( -25.490 -25.490 2.145) 36.112 10.702 ( -24.221 -24.221 -0.171) 34.254 14.136 ( 16.273 16.273 -4.270) 23.406 14.286 ( 10.508 10.508 0.350) 14.864 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( 13.957 11.524 -2.044) 18.215 2.018 ( 4.615 9.694 1.901) 10.903 2.135 ( 3.105 2.518 0.644) 4.049 2.221 ( 2.596 5.929 -1.334) 6.608 2.279 ( 2.515 2.451 0.538) 3.553 2.440 ( 2.346 1.842 -0.077) 2.984 2.667 ( 7.429 2.747 -0.266) 7.925 2.956 ( 9.650 6.862 0.306) 11.845 3.556 ( -2.089 2.587 -1.286) 3.565 4.107 ( -9.301 4.119 1.749) 10.321 5.373 ( 16.234 7.626 0.310) 17.938 5.728 ( 6.755 8.702 0.301) 11.020 8.632 ( 6.707 -15.295 0.498) 16.708 9.024 ( 1.516 -5.389 0.003) 5.598 10.031 ( -25.385 -20.013 0.794) 32.335 10.222 ( -23.661 -27.742 -0.123) 36.463 14.393 ( 9.378 18.353 -2.086) 20.715 14.464 ( 6.891 14.401 0.208) 15.966 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( 3.612 7.872 0.277) 8.666 2.102 ( 3.158 8.927 0.519) 9.484 2.183 ( 2.050 4.772 0.358) 5.206 2.258 ( -0.699 0.935 1.564) 1.952 2.350 ( 6.365 6.071 -0.914) 8.843 2.481 ( 1.164 0.523 -1.344) 1.853 2.842 ( 9.316 4.729 -0.119) 10.448 3.098 ( 2.232 5.824 -0.441) 6.252 3.540 ( 2.487 5.608 -0.130) 6.136 3.897 ( -10.956 6.066 0.554) 12.535 5.655 ( 11.054 5.648 0.472) 12.422 5.825 ( 2.364 7.477 0.432) 7.854 8.847 ( 14.039 -21.266 -0.123) 25.483 9.114 ( 7.730 -10.444 0.172) 12.994 9.562 ( -20.809 -17.190 0.071) 26.991 9.749 ( -22.410 -27.265 -0.037) 35.293 14.530 ( 4.508 19.531 -0.899) 20.065 14.563 ( 2.887 17.303 0.053) 17.542 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( -1.272 8.211 0.098) 8.309 2.114 ( 1.272 8.211 0.098) 8.309 2.225 ( -1.995 3.289 1.818) 4.255 2.225 ( 1.995 3.289 1.818) 4.255 2.462 ( -3.415 1.846 -1.502) 4.162 2.462 ( 3.415 1.846 -1.502) 4.162 3.025 ( -7.834 6.013 -0.368) 9.883 3.025 ( 7.834 6.013 -0.368) 9.883 3.680 ( -9.940 6.619 0.132) 11.943 3.680 ( 9.940 6.619 0.132) 11.943 5.809 ( -4.135 5.986 0.499) 7.293 5.809 ( 4.135 5.986 0.499) 7.293 9.176 ( -17.780 -19.356 -0.402) 26.286 9.176 ( 17.780 -19.356 -0.402) 26.286 9.351 ( -15.944 -20.024 0.269) 25.598 9.351 ( 15.944 -20.024 0.269) 25.598 14.583 ( -0.800 19.142 -0.272) 19.160 14.583 ( 0.800 19.142 -0.272) 19.160 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( 7.763 7.763 -1.082) 11.032 2.183 ( 4.117 4.117 1.026) 5.911 2.193 ( 5.935 5.935 1.703) 8.565 2.268 ( 0.985 0.985 1.687) 2.187 2.364 ( 3.786 3.786 -1.889) 5.678 2.474 ( 1.445 1.445 -1.445) 2.503 2.789 ( 9.019 9.019 -0.114) 12.756 3.118 ( 8.575 8.575 0.421) 12.135 3.587 ( 0.765 0.765 -0.462) 1.176 4.091 ( -4.860 -4.860 1.159) 6.970 5.581 ( 11.747 11.747 -0.123) 16.613 5.889 ( 6.560 6.560 0.388) 9.286 8.446 ( -2.909 -2.909 0.047) 4.114 8.937 ( -2.834 -2.834 0.267) 4.017 9.601 ( -21.390 -21.390 0.509) 30.254 9.698 ( -24.063 -24.063 -0.061) 34.031 14.692 ( 11.295 11.295 -1.394) 16.034 14.711 ( 9.864 9.864 0.120) 13.951 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( 2.587 4.045 0.464) 4.824 2.249 ( 0.813 3.466 -0.618) 3.613 2.280 ( 2.597 5.333 1.397) 6.094 2.294 ( 1.623 3.665 2.037) 4.496 2.437 ( 3.597 2.665 -1.034) 4.594 2.497 ( 0.644 0.829 -1.430) 1.774 3.001 ( 10.943 10.448 -0.281) 15.132 3.251 ( 2.605 8.793 -0.048) 9.171 3.621 ( 3.923 2.376 0.086) 4.587 3.947 ( -8.669 -0.903 0.454) 8.728 5.805 ( 9.540 8.513 0.005) 12.786 5.975 ( 1.613 6.692 0.383) 6.894 8.509 ( 8.787 -11.117 -0.264) 14.173 8.922 ( 1.717 -8.591 0.460) 8.773 9.182 ( -20.784 -18.714 0.168) 27.969 9.266 ( -16.913 -20.967 0.186) 26.939 14.858 ( 5.220 12.641 -0.816) 13.701 14.861 ( 4.896 11.997 -0.170) 12.959 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.233 ( -1.709 3.158 0.216) 3.597 2.233 ( 1.709 3.158 0.216) 3.597 2.308 ( -0.313 5.070 1.324) 5.249 2.308 ( 0.313 5.070 1.324) 5.249 2.491 ( -1.436 1.065 -0.984) 2.041 2.491 ( 1.436 1.065 -0.984) 2.041 3.194 ( -7.240 10.170 -0.283) 12.487 3.194 ( 7.240 10.170 -0.283) 12.487 3.762 ( -8.983 1.553 0.208) 9.119 3.762 ( 8.983 1.553 0.208) 9.119 5.948 ( -4.315 7.113 0.232) 8.323 5.948 ( 4.315 7.113 0.232) 8.323 8.782 ( -17.489 -16.506 -0.238) 24.049 8.782 ( 17.489 -16.506 -0.238) 24.049 9.019 ( -8.125 -14.725 0.487) 16.825 9.019 ( 8.125 -14.725 0.487) 16.825 14.910 ( -0.053 12.944 -0.454) 12.952 14.910 ( 0.053 12.944 -0.454) 12.952 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( 1.873 1.873 0.501) 2.696 2.275 ( 0.383 0.383 0.165) 0.566 2.366 ( 2.723 2.723 1.096) 4.004 2.372 ( 2.549 2.549 1.292) 3.829 2.481 ( 1.951 1.951 -1.016) 2.941 2.510 ( 0.474 0.474 -1.133) 1.317 3.227 ( 10.860 10.860 -0.225) 15.361 3.413 ( 5.447 5.447 -0.160) 7.705 3.654 ( 2.059 2.059 0.370) 2.936 3.879 ( -5.298 -5.298 0.293) 7.499 5.970 ( 7.144 7.144 -0.057) 10.103 6.074 ( 2.664 2.664 0.262) 3.776 8.411 ( 1.452 1.452 -0.298) 2.075 8.780 ( -4.890 -4.890 0.657) 6.946 8.861 ( -15.820 -15.820 -0.255) 22.374 8.881 ( -13.294 -13.294 0.809) 18.819 15.043 ( 6.062 6.062 -0.328) 8.579 15.047 ( 6.022 6.022 -0.781) 8.551 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( -0.725 1.093 0.318) 1.349 2.271 ( 0.725 1.093 0.318) 1.349 2.393 ( -0.168 2.783 1.012) 2.966 2.393 ( 0.168 2.783 1.012) 2.966 2.510 ( -0.719 0.833 -0.871) 1.404 2.510 ( 0.719 0.833 -0.871) 1.404 3.405 ( -5.783 9.653 -0.227) 11.255 3.405 ( 5.783 9.653 -0.227) 11.255 3.751 ( -6.736 -2.338 0.358) 7.139 3.751 ( 6.736 -2.338 0.358) 7.139 6.073 ( -2.730 4.752 0.083) 5.481 6.073 ( 2.730 4.752 0.083) 5.481 8.554 ( -12.000 -5.787 -0.154) 13.323 8.554 ( 12.000 -5.787 -0.154) 13.323 8.746 ( -1.986 -11.622 0.683) 11.810 8.746 ( 1.986 -11.622 0.683) 11.810 15.106 ( -0.132 6.397 -0.579) 6.425 15.106 ( 0.132 6.397 -0.579) 6.425 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( 0.000 0.000 0.254) 0.254 2.282 ( 0.000 0.000 0.254) 0.254 2.420 ( 0.000 0.000 0.935) 0.935 2.420 ( 0.000 0.000 0.935) 0.935 2.520 ( 0.000 0.000 -0.778) 0.778 2.520 ( 0.000 0.000 -0.778) 0.778 3.528 ( 0.000 0.000 -0.498) 0.498 3.528 ( 0.000 0.000 -0.498) 0.498 3.705 ( 0.000 0.000 0.697) 0.697 3.705 ( 0.000 0.000 0.697) 0.697 6.124 ( 0.000 0.000 0.038) 0.038 6.124 ( 0.000 0.000 0.038) 0.038 8.522 ( 0.000 0.000 -0.445) 0.445 8.522 ( 0.000 0.000 -0.445) 0.445 8.598 ( -0.000 -0.000 1.079) 1.079 8.598 ( 0.000 0.000 1.079) 1.079 15.170 ( 0.000 0.000 -0.625) 0.625 15.170 ( 0.000 0.000 -0.625) 0.625 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 0.000 0.000 4.782) 4.782 0.457 ( 0.000 0.000 4.782) 4.782 0.529 ( -0.000 -0.000 5.512) 5.512 1.647 ( 0.000 0.000 -2.489) 2.489 1.647 ( -0.000 0.000 -2.489) 2.489 2.283 ( 0.000 0.000 -3.165) 3.165 2.328 ( 0.000 0.000 1.026) 1.026 2.328 ( -0.000 -0.000 1.026) 1.026 3.360 ( -0.000 0.000 1.038) 1.038 3.759 ( -0.000 -0.000 -0.080) 0.080 3.759 ( -0.000 -0.000 -0.080) 0.080 5.626 ( 0.000 0.000 0.244) 0.244 8.953 ( 0.000 0.000 0.114) 0.114 8.953 ( 0.000 0.000 0.114) 0.114 9.236 ( 0.000 0.000 -0.062) 0.062 12.332 ( 0.000 0.000 -0.002) 0.002 12.332 ( -0.000 -0.000 -0.002) 0.002 15.453 ( -0.000 0.000 0.047) 0.047 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( -1.437 0.000 4.245) 4.482 0.705 ( 19.381 0.000 3.264) 19.654 0.919 ( 31.366 0.000 1.025) 31.383 1.651 ( 0.364 0.000 -2.463) 2.489 1.787 ( 11.944 0.000 -1.581) 12.048 2.228 ( -3.383 0.000 -2.022) 3.941 2.345 ( 1.733 0.000 0.938) 1.971 2.498 ( 13.716 0.000 -1.644) 13.814 3.166 ( -11.997 0.000 1.065) 12.044 3.744 ( -1.541 0.000 -0.071) 1.542 4.063 ( 22.310 0.000 1.052) 22.334 5.515 ( -7.525 0.000 -0.170) 7.527 9.011 ( 5.750 0.000 0.095) 5.750 9.225 ( -0.165 0.000 -0.199) 0.258 10.108 ( 87.225 0.000 -12.167) 88.069 12.280 ( -5.165 0.000 -0.002) 5.165 12.315 ( -2.929 0.000 -0.027) 2.929 14.958 ( -41.401 0.000 3.797) 41.574 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 13.740 0.000 -1.306) 13.802 1.108 ( 18.901 0.000 2.396) 19.052 1.503 ( 23.881 0.000 -0.909) 23.898 1.662 ( 0.727 0.000 -2.387) 2.495 2.059 ( 13.519 0.000 1.662) 13.621 2.196 ( 1.445 0.000 -1.085) 1.808 2.404 ( 4.321 0.000 0.680) 4.374 2.798 ( 11.934 0.000 0.915) 11.969 2.966 ( -4.938 0.000 -3.926) 6.309 3.697 ( -3.107 0.000 -0.051) 3.107 4.546 ( 24.264 0.000 2.346) 24.377 5.382 ( -5.232 0.000 -0.410) 5.248 9.184 ( 11.234 0.000 0.046) 11.234 9.219 ( -0.251 0.000 -0.010) 0.251 11.681 ( 56.302 0.000 -5.293) 56.550 12.124 ( -10.104 0.000 -0.003) 10.104 12.140 ( -12.489 0.000 -5.121) 13.498 14.144 ( -31.877 0.000 3.337) 32.051 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 21.885 0.000 -2.968) 22.086 1.433 ( 12.714 0.000 2.183) 12.900 1.680 ( 1.050 0.000 -2.262) 2.494 1.839 ( 9.842 0.000 -1.957) 10.035 2.261 ( 7.394 0.000 2.563) 7.826 2.346 ( 10.913 0.000 1.250) 10.984 2.529 ( 8.043 0.000 0.333) 8.050 2.741 ( -7.134 0.000 1.587) 7.308 3.154 ( 11.815 0.000 -5.561) 13.058 3.617 ( -4.728 0.000 -0.027) 4.728 5.016 ( 21.523 0.000 2.432) 21.660 5.328 ( 0.662 0.000 0.035) 0.663 9.222 ( 0.804 0.000 0.023) 0.804 9.462 ( 16.058 0.000 -0.010) 16.058 11.485 ( -35.623 0.000 4.575) 35.916 11.873 ( -14.572 0.000 -0.009) 14.572 12.687 ( 31.579 0.000 -7.897) 32.551 13.753 ( -9.120 0.000 0.476) 9.132 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 23.137 0.000 -2.655) 23.288 1.621 ( 6.084 0.000 1.958) 6.391 1.703 ( 1.203 0.000 -1.998) 2.332 1.975 ( 5.188 0.000 -1.033) 5.290 2.376 ( 2.001 0.000 3.517) 4.046 2.474 ( -0.373 0.000 0.947) 1.017 2.691 ( 4.839 0.000 -1.238) 4.995 2.725 ( 10.936 0.000 0.091) 10.936 3.283 ( 0.391 0.000 -2.956) 2.982 3.504 ( -6.436 0.000 -0.010) 6.436 5.396 ( 15.270 0.000 2.116) 15.416 5.422 ( 8.440 0.000 0.049) 8.440 9.264 ( 3.741 0.000 -0.181) 3.745 9.827 ( 19.730 0.000 -0.051) 19.730 10.743 ( -35.216 0.000 1.521) 35.249 11.539 ( -18.289 0.000 -0.023) 18.289 13.140 ( 15.111 0.000 -2.260) 15.279 13.652 ( -2.974 0.000 -0.250) 2.984 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 2.216 0.000 1.074) 2.463 1.724 ( 0.700 0.000 -1.121) 1.322 1.874 ( 19.476 0.000 -0.853) 19.495 2.083 ( 5.976 0.000 -1.072) 6.071 2.307 ( -6.334 0.000 4.774) 7.932 2.434 ( -4.037 0.000 -3.905) 5.617 2.846 ( 8.511 0.000 0.069) 8.511 2.954 ( 11.277 0.000 0.007) 11.277 3.196 ( -7.685 0.000 -0.934) 7.742 3.356 ( -8.235 0.000 -0.005) 8.235 5.599 ( 8.185 0.000 0.456) 8.197 5.639 ( 7.651 0.000 1.244) 7.751 9.392 ( 9.298 0.000 -0.520) 9.312 10.108 ( -26.959 0.000 -0.097) 26.959 10.251 ( 21.838 0.000 -0.068) 21.838 11.140 ( -20.942 0.000 -0.042) 20.942 13.363 ( 8.052 0.000 -0.202) 8.054 13.588 ( -3.704 0.000 -0.067) 3.704 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( -0.575 0.000 -0.029) 0.576 1.726 ( 0.575 0.000 -0.029) 0.576 2.150 ( -7.143 0.000 4.182) 8.277 2.150 ( 7.143 0.000 4.182) 8.277 2.278 ( -10.110 0.000 -5.038) 11.296 2.278 ( 10.110 0.000 -5.038) 11.296 3.021 ( -8.857 0.000 0.162) 8.858 3.021 ( 8.857 0.000 0.162) 8.858 3.171 ( -10.005 0.000 -0.006) 10.005 3.171 ( 10.005 0.000 -0.006) 10.005 5.703 ( -1.336 0.000 0.769) 1.541 5.703 ( 1.336 0.000 0.769) 1.541 9.659 ( -17.435 0.000 -0.642) 17.446 9.659 ( 17.435 0.000 -0.642) 17.446 10.700 ( -22.212 0.000 -0.061) 22.212 10.700 ( 22.212 0.000 -0.061) 22.212 13.496 ( -5.411 0.000 0.189) 5.415 13.496 ( 5.411 0.000 0.189) 5.415 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 1.331 1.331 1.634) 2.493 0.839 ( 14.343 14.343 2.844) 20.483 1.194 ( 20.836 20.836 0.330) 29.468 1.709 ( 2.935 2.935 -2.744) 4.976 1.852 ( 7.931 7.931 -0.167) 11.217 2.193 ( -2.496 -2.496 -1.627) 3.886 2.373 ( 2.273 2.273 0.949) 3.352 2.637 ( 12.203 12.203 -2.122) 17.387 3.037 ( -8.877 -8.877 -0.070) 12.554 3.958 ( 9.316 9.316 0.071) 13.175 4.078 ( 8.745 8.745 1.841) 12.504 5.463 ( -4.341 -4.341 -0.364) 6.150 8.865 ( -3.255 -3.255 -0.012) 4.603 9.253 ( -0.148 -0.148 0.389) 0.441 10.965 ( 64.189 64.189 -13.358) 91.754 12.139 ( -9.494 -9.494 -0.079) 13.427 12.353 ( -1.890 -1.890 -0.316) 2.692 14.607 ( -29.236 -29.236 4.390) 41.578 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 15.199 4.896 -2.128) 16.109 1.193 ( 18.136 8.635 2.396) 20.229 1.610 ( 18.118 9.317 -1.171) 20.406 1.741 ( 1.030 6.748 -2.653) 7.323 2.077 ( 11.903 2.036 2.360) 12.304 2.170 ( 1.783 -1.814 -1.275) 2.845 2.440 ( 4.612 3.008 0.786) 5.562 2.816 ( -4.025 -3.490 4.224) 6.798 2.980 ( 11.542 7.689 -7.510) 15.771 3.927 ( -4.998 19.667 0.582) 20.300 4.500 ( 24.242 -4.327 2.067) 24.712 5.375 ( -3.501 -0.464 -0.247) 3.541 8.933 ( 8.661 -14.871 -0.091) 17.210 9.237 ( -0.943 -1.672 0.517) 1.988 11.884 ( -14.750 -10.794 2.250) 18.415 12.032 ( 2.803 3.525 6.880) 8.223 12.298 ( 26.808 24.258 -17.347) 40.100 14.058 ( -19.614 -6.073 2.261) 20.657 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 21.944 5.315 -2.892) 22.763 1.511 ( 12.428 7.341 2.300) 14.616 1.760 ( 1.034 7.232 -2.358) 7.676 1.881 ( 8.378 3.974 -1.947) 9.475 2.230 ( 6.994 -2.451 1.899) 7.650 2.348 ( 10.816 0.373 1.437) 10.918 2.566 ( 7.869 3.223 0.535) 8.520 2.688 ( -5.834 -4.160 0.816) 7.212 3.234 ( 9.866 7.280 -4.416) 13.032 3.804 ( -6.934 16.273 0.350) 17.693 4.977 ( 22.050 -3.511 2.086) 22.425 5.352 ( 1.854 2.477 0.099) 3.095 9.152 ( 8.663 -10.770 -0.327) 13.826 9.255 ( 6.844 -12.175 0.609) 13.980 11.370 ( -34.133 -10.972 3.358) 36.010 11.694 ( -18.301 -16.963 0.602) 24.961 12.999 ( 27.088 26.511 -6.738) 38.497 13.844 ( -3.848 8.447 0.250) 9.286 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 22.248 4.453 -2.289) 22.805 1.691 ( 5.774 6.568 1.978) 8.966 1.784 ( 1.453 7.301 -2.139) 7.746 2.001 ( 4.823 2.554 -0.988) 5.546 2.359 ( 3.341 -1.448 3.032) 4.738 2.461 ( -1.011 -1.061 0.961) 1.752 2.667 ( 6.005 -1.764 -0.983) 6.335 2.759 ( 10.492 3.052 -0.171) 10.928 3.329 ( -0.551 4.301 -2.322) 4.919 3.650 ( -8.232 12.875 0.128) 15.282 5.370 ( 16.310 -2.332 1.807) 16.575 5.457 ( 7.938 3.551 0.099) 8.696 9.227 ( 3.467 -3.589 -0.156) 4.992 9.568 ( 19.314 -22.393 0.129) 29.571 10.657 ( -33.895 -8.379 1.300) 34.940 11.312 ( -19.805 -20.501 -0.055) 28.505 13.394 ( 13.393 22.062 -2.118) 25.895 13.811 ( -0.870 14.022 -0.161) 14.050 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 2.536 5.524 0.832) 6.135 1.779 ( 1.928 5.331 -0.663) 5.708 1.930 ( 16.751 5.305 -0.699) 17.585 2.105 ( 5.966 2.152 -1.349) 6.484 2.309 ( -5.803 0.229 4.575) 7.393 2.433 ( -2.961 -0.061 -3.499) 4.584 2.825 ( 8.132 -1.547 0.150) 8.279 2.966 ( 8.368 1.048 -0.329) 8.439 3.253 ( -4.715 5.454 -0.602) 7.234 3.473 ( -9.132 10.406 0.016) 13.845 5.619 ( 7.905 1.023 1.112) 8.048 5.630 ( 7.754 0.325 0.417) 7.772 9.348 ( 8.995 -4.326 -0.454) 9.992 9.988 ( 21.698 -23.160 0.057) 31.736 10.044 ( -26.004 -6.286 -0.105) 26.753 10.890 ( -21.749 -22.392 -0.071) 31.216 13.593 ( 7.171 20.174 -0.314) 21.413 13.780 ( -2.470 16.826 -0.023) 17.006 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( -0.535 5.693 0.008) 5.718 1.787 ( 0.535 5.693 0.008) 5.718 2.174 ( -6.900 2.113 4.176) 8.337 2.174 ( 6.900 2.113 4.176) 8.337 2.293 ( -10.293 1.614 -4.861) 11.497 2.293 ( 10.293 1.614 -4.861) 11.497 2.979 ( -6.285 -2.350 0.120) 6.711 2.979 ( 6.285 -2.350 0.120) 6.711 3.290 ( -8.094 9.527 -0.013) 12.501 3.290 ( 8.094 9.527 -0.013) 12.501 5.707 ( -0.470 0.548 0.699) 1.005 5.707 ( 0.470 0.548 0.699) 1.005 9.608 ( -16.994 -5.020 -0.567) 17.729 9.608 ( 16.994 -5.020 -0.567) 17.729 10.439 ( -22.506 -23.240 -0.018) 32.351 10.439 ( 22.506 -23.240 -0.018) 32.351 13.709 ( -4.519 18.707 0.110) 19.245 13.709 ( 4.519 18.707 0.110) 19.245 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 15.029 15.029 -2.824) 21.442 1.439 ( 14.325 14.325 2.525) 20.415 1.820 ( 10.123 10.123 -1.629) 14.408 1.872 ( 4.947 4.947 -3.255) 7.716 2.123 ( 0.964 0.964 1.747) 2.216 2.193 ( 6.578 6.578 0.458) 9.314 2.520 ( 5.073 5.073 0.759) 7.214 2.705 ( -5.742 -5.742 1.685) 8.293 3.212 ( 12.081 12.081 -4.648) 17.707 4.316 ( 2.688 2.688 2.562) 4.584 4.452 ( 14.183 14.183 0.197) 20.059 5.377 ( 1.032 1.032 0.031) 1.460 8.743 ( -2.687 -2.687 0.325) 3.814 9.181 ( -3.254 -3.254 0.471) 4.626 11.572 ( -18.259 -18.259 -0.168) 25.823 11.736 ( -25.234 -25.234 5.547) 36.115 13.013 ( 34.404 34.404 -9.626) 49.597 13.995 ( 0.654 0.654 0.623) 1.116 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 20.476 12.696 -2.522) 24.225 1.710 ( 11.015 11.606 2.713) 16.229 1.935 ( 1.970 9.103 -2.855) 9.741 1.983 ( 5.426 5.413 -1.636) 7.837 2.187 ( 6.214 -1.303 1.130) 6.449 2.369 ( 8.744 1.913 1.574) 9.089 2.603 ( -3.370 -3.168 0.471) 4.649 2.654 ( 7.837 4.869 0.253) 9.230 3.401 ( 5.680 7.843 -2.826) 10.088 4.164 ( -10.167 15.901 1.316) 18.920 4.910 ( 22.986 -1.082 1.015) 23.034 5.435 ( 4.917 5.749 0.142) 7.566 8.814 ( 8.888 -15.308 0.440) 17.707 9.124 ( -1.853 -4.882 0.209) 5.226 11.066 ( -32.075 -18.526 1.960) 37.093 11.235 ( -21.429 -26.755 0.635) 34.285 13.577 ( 21.216 27.474 -4.484) 35.000 14.059 ( 4.503 11.772 0.050) 12.604 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 19.987 9.897 -1.639) 22.364 1.864 ( 4.695 9.870 2.083) 11.126 1.967 ( 1.558 9.919 -2.230) 10.285 2.073 ( 4.154 4.230 -0.810) 5.984 2.327 ( 5.399 -1.424 2.189) 5.998 2.440 ( -1.643 -0.793 0.481) 1.887 2.640 ( 7.308 -0.508 -0.518) 7.344 2.839 ( 9.748 4.856 -0.175) 10.892 3.436 ( -1.599 5.596 -1.348) 5.974 3.945 ( -11.247 14.061 0.610) 18.016 5.328 ( 17.698 -0.889 1.035) 17.750 5.567 ( 7.471 7.175 0.141) 10.359 9.056 ( 12.031 -23.417 0.423) 26.331 9.138 ( 5.957 -6.638 -0.163) 8.921 10.414 ( -30.612 -15.326 0.872) 34.245 10.798 ( -22.181 -28.406 -0.100) 36.040 13.897 ( 11.237 25.056 -1.723) 27.514 14.142 ( 3.139 17.142 -0.009) 17.428 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 4.563 8.282 0.285) 9.460 1.929 ( 1.866 8.764 0.176) 8.962 2.069 ( 10.663 7.703 0.330) 13.158 2.167 ( 6.018 3.915 -2.330) 7.548 2.322 ( -4.063 1.280 4.083) 5.900 2.434 ( -0.519 0.142 -2.735) 2.788 2.803 ( 8.044 -0.201 0.113) 8.047 3.000 ( 3.921 2.644 -0.519) 4.758 3.395 ( 0.083 7.769 -0.229) 7.772 3.716 ( -11.175 12.010 0.165) 16.405 5.613 ( 10.192 0.455 0.824) 10.236 5.701 ( 4.879 5.308 0.253) 7.214 9.210 ( 8.523 -10.347 -0.283) 13.408 9.453 ( 19.641 -25.689 0.146) 32.338 9.858 ( -23.839 -11.964 -0.043) 26.673 10.339 ( -22.936 -29.838 -0.083) 37.635 14.064 ( 5.820 24.057 -0.470) 24.755 14.175 ( 0.138 20.460 0.031) 20.461 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( -0.499 8.718 0.059) 8.733 1.938 ( 0.499 8.718 0.059) 8.733 2.222 ( -4.983 2.356 3.035) 6.292 2.222 ( 4.983 2.356 3.035) 6.292 2.349 ( -7.934 3.781 -3.276) 9.380 2.349 ( 7.934 3.781 -3.276) 9.380 2.956 ( -6.469 0.494 -0.050) 6.488 2.956 ( 6.469 0.494 -0.050) 6.488 3.503 ( -9.261 10.494 0.013) 13.996 3.503 ( 9.261 10.494 0.013) 13.996 5.735 ( -1.958 2.606 0.520) 3.301 5.735 ( 1.958 2.606 0.520) 3.301 9.455 ( -15.917 -10.171 -0.389) 18.893 9.455 ( 15.917 -10.171 -0.389) 18.893 9.879 ( -22.129 -29.361 0.046) 36.767 9.879 ( 22.129 -29.361 0.046) 36.767 14.149 ( -2.722 22.709 -0.033) 22.871 14.149 ( 2.722 22.709 -0.033) 22.872 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 17.109 17.109 -1.882) 24.269 1.942 ( 10.013 10.013 3.409) 14.565 2.071 ( 3.220 3.220 -0.633) 4.597 2.092 ( 5.667 5.667 -3.859) 8.895 2.203 ( 3.437 3.437 0.889) 4.941 2.425 ( 2.577 2.577 1.289) 3.866 2.564 ( 0.665 0.665 -0.348) 1.002 2.785 ( 7.887 7.887 0.500) 11.165 3.515 ( 3.080 3.080 -1.574) 4.631 4.302 ( -3.031 -3.031 1.783) 4.642 5.043 ( 14.376 14.376 0.061) 20.331 5.578 ( 7.956 7.956 0.133) 11.252 8.616 ( -4.012 -4.012 0.588) 5.704 9.041 ( -2.928 -2.928 0.025) 4.142 10.607 ( -27.314 -27.314 1.381) 38.653 10.698 ( -24.129 -24.129 -0.106) 34.124 14.052 ( 18.976 18.976 -2.521) 26.954 14.290 ( 10.462 10.462 0.060) 14.796 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 15.839 12.528 -0.968) 20.218 2.065 ( 2.759 9.184 1.840) 9.765 2.139 ( 3.034 5.256 0.223) 6.072 2.176 ( 3.722 7.053 -2.305) 8.301 2.310 ( 5.683 -0.116 1.520) 5.884 2.431 ( -1.009 -0.159 -0.591) 1.180 2.663 ( 7.809 3.256 -0.118) 8.462 2.962 ( 8.862 7.322 0.174) 11.496 3.532 ( -0.740 3.535 -0.665) 3.673 4.141 ( -10.765 4.074 0.950) 11.549 5.379 ( 16.490 6.659 0.198) 17.785 5.734 ( 6.888 8.791 0.186) 11.170 8.642 ( 6.082 -15.672 0.307) 16.814 9.024 ( 1.603 -5.124 0.002) 5.369 10.048 ( -26.323 -20.487 0.502) 33.359 10.219 ( -23.684 -27.640 -0.075) 36.399 14.351 ( 10.938 19.093 -1.257) 22.040 14.467 ( 6.840 14.445 0.088) 15.983 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.077 ( 4.599 8.232 0.539) 9.445 2.106 ( 1.516 8.081 -0.207) 8.225 2.207 ( 4.107 5.646 1.909) 7.238 2.255 ( 4.012 4.228 -1.962) 6.150 2.367 ( 0.730 3.070 2.402) 3.966 2.439 ( 1.392 0.382 -2.407) 2.807 2.839 ( 9.208 4.453 -0.066) 10.228 3.089 ( 1.813 6.358 -0.261) 6.616 3.538 ( 3.140 5.827 -0.058) 6.620 3.908 ( -11.702 6.139 0.304) 13.218 5.664 ( 11.133 4.940 0.296) 12.184 5.834 ( 2.472 7.457 0.264) 7.861 8.844 ( 13.484 -21.304 -0.079) 25.213 9.118 ( 7.948 -10.222 0.108) 12.949 9.563 ( -21.447 -17.084 0.029) 27.420 9.749 ( -22.150 -27.059 -0.006) 34.968 14.512 ( 5.348 19.473 -0.549) 20.202 14.564 ( 2.679 17.224 0.025) 17.431 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( -0.549 8.108 0.043) 8.127 2.115 ( 0.549 8.108 0.043) 8.127 2.269 ( -2.059 2.569 1.669) 3.691 2.269 ( 2.059 2.569 1.669) 3.691 2.425 ( -3.055 3.103 -1.455) 4.592 2.425 ( 3.055 3.103 -1.455) 4.592 3.017 ( -7.512 5.917 -0.223) 9.565 3.017 ( 7.512 5.917 -0.223) 9.565 3.682 ( -10.061 6.708 0.072) 12.093 3.682 ( 10.061 6.708 0.072) 12.093 5.820 ( -4.108 5.664 0.309) 7.004 5.820 ( 4.108 5.664 0.309) 7.004 9.168 ( -17.907 -19.168 -0.252) 26.233 9.168 ( 17.907 -19.168 -0.252) 26.233 9.356 ( -15.802 -19.798 0.169) 25.332 9.356 ( 15.802 -19.798 0.169) 25.332 14.578 ( -1.245 18.938 -0.168) 18.979 14.578 ( 1.245 18.938 -0.168) 18.979 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 9.553 9.553 -0.117) 13.511 2.183 ( 2.726 2.726 -0.382) 3.875 2.243 ( 5.213 5.213 2.732) 7.862 2.310 ( 4.703 4.703 -2.841) 7.232 2.323 ( 2.184 2.184 2.474) 3.958 2.434 ( 0.533 0.533 -1.875) 2.021 2.786 ( 8.822 8.822 -0.071) 12.476 3.127 ( 8.332 8.332 0.253) 11.787 3.579 ( 1.382 1.382 -0.238) 1.968 4.114 ( -5.639 -5.639 0.677) 8.004 5.578 ( 11.712 11.712 -0.076) 16.563 5.897 ( 6.622 6.622 0.240) 9.368 8.447 ( -3.355 -3.355 0.029) 4.745 8.942 ( -2.587 -2.587 0.165) 3.662 9.611 ( -21.501 -21.501 0.318) 30.408 9.697 ( -24.080 -24.080 -0.038) 34.054 14.664 ( 11.872 11.872 -0.866) 16.812 14.714 ( 9.724 9.724 0.075) 13.751 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 2.478 4.107 1.029) 4.906 2.230 ( 1.740 3.879 -1.050) 4.379 2.317 ( 2.255 5.127 1.768) 5.873 2.336 ( 0.636 4.306 0.876) 4.440 2.418 ( 3.969 1.568 0.029) 4.267 2.455 ( 1.386 1.205 -2.155) 2.831 2.995 ( 10.868 10.420 -0.179) 15.057 3.250 ( 2.119 8.949 -0.024) 9.196 3.623 ( 4.269 2.602 0.064) 5.000 3.956 ( -9.155 -1.081 0.271) 9.223 5.805 ( 9.760 8.276 0.004) 12.796 5.983 ( 1.532 6.611 0.236) 6.791 8.503 ( 8.639 -11.254 -0.164) 14.188 8.932 ( 1.843 -8.314 0.285) 8.521 9.185 ( -21.453 -18.636 0.067) 28.417 9.271 ( -16.339 -20.756 0.151) 26.416 14.840 ( 5.692 12.760 -0.552) 13.983 14.859 ( 4.592 11.739 -0.058) 12.605 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.237 ( -0.765 3.511 0.106) 3.594 2.237 ( 0.765 3.511 0.106) 3.594 2.340 ( -0.300 4.466 1.154) 4.622 2.340 ( 0.300 4.466 1.154) 4.622 2.467 ( -0.739 1.254 -0.918) 1.720 2.467 ( 0.739 1.254 -0.918) 1.720 3.189 ( -7.308 10.330 -0.175) 12.655 3.189 ( 7.308 10.330 -0.175) 12.655 3.766 ( -9.025 1.646 0.126) 9.175 3.766 ( 9.025 1.646 0.126) 9.175 5.952 ( -4.524 6.905 0.144) 8.256 5.952 ( 4.524 6.905 0.144) 8.257 8.777 ( -17.670 -16.395 -0.154) 24.105 8.777 ( 17.670 -16.395 -0.154) 24.105 9.029 ( -8.048 -14.491 0.307) 16.579 9.029 ( 8.048 -14.491 0.307) 16.579 14.901 ( -0.441 12.786 -0.281) 12.796 14.901 ( 0.441 12.786 -0.281) 12.796 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( 1.542 1.542 0.582) 2.257 2.274 ( 0.906 0.906 -0.246) 1.305 2.395 ( 2.433 2.433 1.319) 3.685 2.408 ( 1.737 1.737 1.660) 2.964 2.453 ( 2.321 2.321 -1.272) 3.520 2.479 ( 1.045 1.045 -1.490) 2.098 3.222 ( 10.925 10.925 -0.153) 15.452 3.410 ( 5.155 5.155 -0.098) 7.291 3.661 ( 2.342 2.342 0.236) 3.321 3.885 ( -5.361 -5.361 0.187) 7.585 5.969 ( 7.216 7.216 -0.035) 10.204 6.079 ( 2.504 2.504 0.162) 3.544 8.405 ( 1.516 1.516 -0.194) 2.152 8.794 ( -4.767 -4.767 0.415) 6.754 8.856 ( -15.967 -15.967 -0.158) 22.582 8.897 ( -13.057 -13.057 0.498) 18.473 15.031 ( 6.193 6.193 -0.486) 8.772 15.037 ( 5.795 5.795 -0.200) 8.197 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( -0.409 1.033 0.184) 1.126 2.278 ( 0.409 1.033 0.184) 1.126 2.419 ( -0.255 2.671 1.065) 2.887 2.419 ( 0.255 2.671 1.065) 2.887 2.487 ( -0.578 0.914 -0.970) 1.452 2.487 ( 0.578 0.914 -0.970) 1.452 3.400 ( -5.719 9.520 -0.151) 11.107 3.400 ( 5.719 9.520 -0.151) 11.107 3.758 ( -6.557 -2.064 0.233) 6.878 3.758 ( 6.557 -2.064 0.233) 6.878 6.075 ( -2.913 4.657 0.052) 5.493 6.075 ( 2.913 4.657 0.052) 5.493 8.550 ( -12.138 -5.814 -0.126) 13.459 8.550 ( 12.138 -5.814 -0.126) 13.459 8.760 ( -1.971 -11.391 0.452) 11.569 8.760 ( 1.971 -11.391 0.452) 11.569 15.094 ( -0.118 6.308 -0.358) 6.319 15.094 ( 0.118 6.308 -0.358) 6.319 ======================= 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 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 0.000 0.000 0.155) 0.155 2.288 ( 0.000 0.000 0.155) 0.155 2.444 ( 0.000 0.000 1.003) 1.003 2.444 ( 0.000 0.000 1.003) 1.003 2.499 ( 0.000 0.000 -0.908) 0.908 2.499 ( 0.000 0.000 -0.908) 0.908 3.518 ( 0.000 0.000 -0.308) 0.308 3.518 ( 0.000 0.000 -0.308) 0.308 3.719 ( 0.000 0.000 0.431) 0.431 3.719 ( 0.000 0.000 0.431) 0.431 6.125 ( 0.000 0.000 0.023) 0.023 6.125 ( 0.000 0.000 0.023) 0.023 8.513 ( 0.000 0.000 -0.275) 0.275 8.513 ( 0.000 0.000 -0.275) 0.275 8.620 ( -0.000 -0.000 0.665) 0.665 8.620 ( 0.000 0.000 0.665) 0.665 15.158 ( 0.000 0.000 -0.386) 0.386 15.158 ( 0.000 0.000 -0.386) 0.386 =================== 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 10.0 299.404 299.404 13.078 -0.000 -0.000 0.000 3/12960 20.0 121.485 121.485 6.439 -0.000 -0.000 0.000 3/12960 30.0 75.838 75.838 4.415 -0.000 -0.000 0.000 3/12960 40.0 53.651 53.651 3.350 -0.000 -0.000 0.000 3/12960 50.0 41.174 41.174 2.673 -0.000 -0.000 0.000 3/12960 60.0 33.348 33.348 2.212 -0.000 -0.000 0.000 3/12960 70.0 28.042 28.042 1.883 -0.000 -0.000 0.000 3/12960 80.0 24.231 24.231 1.640 -0.000 -0.000 0.000 3/12960 90.0 21.372 21.372 1.453 -0.000 -0.000 0.000 3/12960 100.0 19.149 19.149 1.306 -0.000 -0.000 0.000 3/12960 110.0 17.369 17.369 1.188 -0.000 -0.000 0.000 3/12960 120.0 15.910 15.910 1.091 -0.000 -0.000 0.000 3/12960 130.0 14.690 14.690 1.009 -0.000 -0.000 0.000 3/12960 140.0 13.653 13.653 0.940 -0.000 -0.000 0.000 3/12960 150.0 12.759 12.759 0.880 -0.000 -0.000 0.000 3/12960 160.0 11.980 11.980 0.828 -0.000 -0.000 0.000 3/12960 170.0 11.293 11.293 0.782 -0.000 -0.000 0.000 3/12960 180.0 10.683 10.683 0.741 -0.000 -0.000 0.000 3/12960 190.0 10.137 10.137 0.704 -0.000 -0.000 0.000 3/12960 200.0 9.645 9.645 0.671 -0.000 -0.000 0.000 3/12960 210.0 9.199 9.199 0.641 -0.000 -0.000 0.000 3/12960 220.0 8.794 8.794 0.613 -0.000 -0.000 0.000 3/12960 230.0 8.423 8.423 0.588 -0.000 -0.000 0.000 3/12960 240.0 8.082 8.082 0.565 -0.000 -0.000 0.000 3/12960 250.0 7.768 7.768 0.543 -0.000 -0.000 0.000 3/12960 260.0 7.477 7.477 0.523 -0.000 -0.000 0.000 3/12960 270.0 7.208 7.208 0.505 -0.000 -0.000 0.000 3/12960 280.0 6.957 6.957 0.488 -0.000 -0.000 0.000 3/12960 290.0 6.723 6.723 0.472 -0.000 -0.000 0.000 3/12960 300.0 6.504 6.504 0.457 -0.000 -0.000 0.000 3/12960 310.0 6.299 6.299 0.443 -0.000 -0.000 0.000 3/12960 320.0 6.107 6.107 0.429 -0.000 -0.000 0.000 3/12960 330.0 5.926 5.926 0.417 -0.000 -0.000 0.000 3/12960 340.0 5.755 5.755 0.405 -0.000 -0.000 0.000 3/12960 350.0 5.594 5.594 0.394 -0.000 -0.000 0.000 3/12960 360.0 5.442 5.442 0.383 -0.000 -0.000 0.000 3/12960 370.0 5.298 5.298 0.373 -0.000 -0.000 0.000 3/12960 380.0 5.161 5.161 0.364 -0.000 -0.000 0.000 3/12960 390.0 5.031 5.031 0.355 -0.000 -0.000 0.000 3/12960 400.0 4.907 4.907 0.346 -0.000 -0.000 0.000 3/12960 410.0 4.789 4.789 0.338 -0.000 -0.000 0.000 3/12960 420.0 4.677 4.677 0.330 -0.000 -0.000 0.000 3/12960 430.0 4.570 4.570 0.323 -0.000 -0.000 0.000 3/12960 440.0 4.467 4.467 0.315 -0.000 -0.000 0.000 3/12960 450.0 4.370 4.370 0.309 -0.000 -0.000 0.000 3/12960 460.0 4.276 4.276 0.302 -0.000 -0.000 0.000 3/12960 470.0 4.186 4.186 0.296 -0.000 -0.000 0.000 3/12960 480.0 4.100 4.100 0.290 -0.000 -0.000 0.000 3/12960 490.0 4.017 4.017 0.284 -0.000 -0.000 0.000 3/12960 500.0 3.938 3.938 0.278 -0.000 -0.000 0.000 3/12960 510.0 3.862 3.862 0.273 -0.000 -0.000 0.000 3/12960 520.0 3.788 3.788 0.268 -0.000 -0.000 0.000 3/12960 530.0 3.718 3.718 0.263 -0.000 -0.000 0.000 3/12960 540.0 3.649 3.649 0.258 -0.000 -0.000 0.000 3/12960 550.0 3.584 3.584 0.254 -0.000 -0.000 0.000 3/12960 560.0 3.520 3.520 0.249 -0.000 -0.000 0.000 3/12960 570.0 3.459 3.459 0.245 -0.000 -0.000 0.000 3/12960 580.0 3.400 3.400 0.241 -0.000 -0.000 0.000 3/12960 590.0 3.343 3.343 0.237 -0.000 -0.000 0.000 3/12960 600.0 3.288 3.288 0.233 -0.000 -0.000 0.000 3/12960 610.0 3.234 3.234 0.229 -0.000 -0.000 0.000 3/12960 620.0 3.183 3.183 0.225 -0.000 -0.000 0.000 3/12960 630.0 3.132 3.132 0.222 -0.000 -0.000 0.000 3/12960 640.0 3.084 3.084 0.218 -0.000 -0.000 0.000 3/12960 650.0 3.037 3.037 0.215 -0.000 -0.000 0.000 3/12960 660.0 2.991 2.991 0.212 -0.000 -0.000 0.000 3/12960 670.0 2.947 2.947 0.209 -0.000 -0.000 0.000 3/12960 680.0 2.904 2.904 0.206 -0.000 -0.000 0.000 3/12960 690.0 2.862 2.862 0.203 -0.000 -0.000 0.000 3/12960 700.0 2.821 2.821 0.200 -0.000 -0.000 0.000 3/12960 710.0 2.782 2.782 0.197 -0.000 -0.000 0.000 3/12960 720.0 2.743 2.743 0.194 -0.000 -0.000 0.000 3/12960 730.0 2.706 2.706 0.192 -0.000 -0.000 0.000 3/12960 740.0 2.670 2.670 0.189 -0.000 -0.000 0.000 3/12960 750.0 2.634 2.634 0.187 -0.000 -0.000 0.000 3/12960 760.0 2.600 2.600 0.184 -0.000 -0.000 0.000 3/12960 770.0 2.566 2.566 0.182 -0.000 -0.000 0.000 3/12960 780.0 2.534 2.534 0.180 -0.000 -0.000 0.000 3/12960 790.0 2.502 2.502 0.177 -0.000 -0.000 0.000 3/12960 800.0 2.471 2.471 0.175 -0.000 -0.000 0.000 3/12960 810.0 2.440 2.440 0.173 -0.000 -0.000 0.000 3/12960 820.0 2.411 2.411 0.171 -0.000 -0.000 0.000 3/12960 830.0 2.382 2.382 0.169 -0.000 -0.000 0.000 3/12960 840.0 2.354 2.354 0.167 -0.000 -0.000 0.000 3/12960 850.0 2.326 2.326 0.165 -0.000 -0.000 0.000 3/12960 860.0 2.299 2.299 0.163 -0.000 -0.000 0.000 3/12960 870.0 2.273 2.273 0.161 -0.000 -0.000 0.000 3/12960 880.0 2.247 2.247 0.159 -0.000 -0.000 0.000 3/12960 890.0 2.222 2.222 0.158 -0.000 -0.000 0.000 3/12960 900.0 2.197 2.197 0.156 -0.000 -0.000 0.000 3/12960 910.0 2.173 2.173 0.154 -0.000 -0.000 0.000 3/12960 920.0 2.150 2.150 0.153 -0.000 -0.000 0.000 3/12960 930.0 2.127 2.127 0.151 -0.000 -0.000 0.000 3/12960 940.0 2.104 2.104 0.149 -0.000 -0.000 0.000 3/12960 950.0 2.082 2.082 0.148 -0.000 -0.000 0.000 3/12960 960.0 2.061 2.061 0.146 -0.000 -0.000 0.000 3/12960 970.0 2.039 2.039 0.145 -0.000 -0.000 0.000 3/12960 980.0 2.019 2.019 0.143 -0.000 -0.000 0.000 3/12960 990.0 1.998 1.998 0.142 -0.000 -0.000 0.000 3/12960 1000.0 1.978 1.978 0.140 -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 08:50:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|