----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:15:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.631581110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.631581110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.591683960000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.50000000000000 0.35703221724982 22.990 2 Na 0.50000000000000 0.00000000000000 0.64296778275017 22.990 *3 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 *5 Sb 0.00000000000000 0.50000000000000 0.77294579937210 121.760 6 Sb 0.50000000000000 0.00000000000000 0.22705420062790 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.631581110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.631581110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.591683960000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.50000000000000 0.35703221724982 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.64296778275017 22.990 > 2 *3 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 3 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 4 *5 Sb 0.00000000000000 0.50000000000000 0.77294579937210 121.760 > 5 6 Sb 0.50000000000000 0.00000000000000 0.22705420062790 121.760 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.894743330000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.894743330000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.183367920000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.16666666666667 0.17851610862491 22.990 > 1 2 Na 0.33333333333333 0.16666666666667 0.17851610862491 22.990 > 1 3 Na 0.66666666666667 0.16666666666667 0.17851610862491 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.17851610862491 22.990 > 1 5 Na 0.33333333333333 0.50000000000000 0.17851610862491 22.990 > 1 6 Na 0.66666666666667 0.50000000000000 0.17851610862491 22.990 > 1 7 Na 0.00000000000000 0.83333333333333 0.17851610862491 22.990 > 1 8 Na 0.33333333333333 0.83333333333333 0.17851610862491 22.990 > 1 9 Na 0.66666666666667 0.83333333333333 0.17851610862491 22.990 > 1 10 Na 0.00000000000000 0.16666666666667 0.67851610862491 22.990 > 1 11 Na 0.33333333333333 0.16666666666667 0.67851610862491 22.990 > 1 12 Na 0.66666666666667 0.16666666666667 0.67851610862491 22.990 > 1 13 Na 0.00000000000000 0.50000000000000 0.67851610862491 22.990 > 1 14 Na 0.33333333333333 0.50000000000000 0.67851610862491 22.990 > 1 15 Na 0.66666666666667 0.50000000000000 0.67851610862491 22.990 > 1 16 Na 0.00000000000000 0.83333333333333 0.67851610862491 22.990 > 1 17 Na 0.33333333333333 0.83333333333333 0.67851610862491 22.990 > 1 18 Na 0.66666666666667 0.83333333333333 0.67851610862491 22.990 > 1 19 Na 0.16666666666667 0.00000000000000 0.32148389137509 22.990 > 2 20 Na 0.50000000000000 0.00000000000000 0.32148389137509 22.990 > 2 21 Na 0.83333333333333 0.00000000000000 0.32148389137509 22.990 > 2 22 Na 0.16666666666667 0.33333333333333 0.32148389137509 22.990 > 2 23 Na 0.50000000000000 0.33333333333333 0.32148389137509 22.990 > 2 24 Na 0.83333333333333 0.33333333333333 0.32148389137509 22.990 > 2 25 Na 0.16666666666667 0.66666666666667 0.32148389137509 22.990 > 2 26 Na 0.50000000000000 0.66666666666667 0.32148389137509 22.990 > 2 27 Na 0.83333333333333 0.66666666666667 0.32148389137509 22.990 > 2 28 Na 0.16666666666667 0.00000000000000 0.82148389137509 22.990 > 2 29 Na 0.50000000000000 0.00000000000000 0.82148389137509 22.990 > 2 30 Na 0.83333333333333 0.00000000000000 0.82148389137509 22.990 > 2 31 Na 0.16666666666667 0.33333333333333 0.82148389137509 22.990 > 2 32 Na 0.50000000000000 0.33333333333333 0.82148389137509 22.990 > 2 33 Na 0.83333333333333 0.33333333333333 0.82148389137509 22.990 > 2 34 Na 0.16666666666667 0.66666666666667 0.82148389137509 22.990 > 2 35 Na 0.50000000000000 0.66666666666667 0.82148389137509 22.990 > 2 36 Na 0.83333333333333 0.66666666666667 0.82148389137509 22.990 > 2 *37 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 3 38 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 3 39 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 3 40 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 3 41 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 3 42 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 3 43 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 3 44 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 3 45 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 3 46 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 3 47 Mg 0.33333333333333 0.00000000000000 0.50000000000000 24.305 > 3 48 Mg 0.66666666666667 0.00000000000000 0.50000000000000 24.305 > 3 49 Mg 0.00000000000000 0.33333333333333 0.50000000000000 24.305 > 3 50 Mg 0.33333333333333 0.33333333333333 0.50000000000000 24.305 > 3 51 Mg 0.66666666666667 0.33333333333333 0.50000000000000 24.305 > 3 52 Mg 0.00000000000000 0.66666666666667 0.50000000000000 24.305 > 3 53 Mg 0.33333333333333 0.66666666666667 0.50000000000000 24.305 > 3 54 Mg 0.66666666666667 0.66666666666667 0.50000000000000 24.305 > 3 55 Mg 0.16666666666667 0.16666666666667 0.00000000000000 24.305 > 4 56 Mg 0.50000000000000 0.16666666666667 0.00000000000000 24.305 > 4 57 Mg 0.83333333333333 0.16666666666667 0.00000000000000 24.305 > 4 58 Mg 0.16666666666667 0.50000000000000 0.00000000000000 24.305 > 4 59 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 4 60 Mg 0.83333333333333 0.50000000000000 0.00000000000000 24.305 > 4 61 Mg 0.16666666666667 0.83333333333333 0.00000000000000 24.305 > 4 62 Mg 0.50000000000000 0.83333333333333 0.00000000000000 24.305 > 4 63 Mg 0.83333333333333 0.83333333333333 0.00000000000000 24.305 > 4 64 Mg 0.16666666666667 0.16666666666667 0.50000000000000 24.305 > 4 65 Mg 0.50000000000000 0.16666666666667 0.50000000000000 24.305 > 4 66 Mg 0.83333333333333 0.16666666666667 0.50000000000000 24.305 > 4 67 Mg 0.16666666666667 0.50000000000000 0.50000000000000 24.305 > 4 68 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 4 69 Mg 0.83333333333333 0.50000000000000 0.50000000000000 24.305 > 4 70 Mg 0.16666666666667 0.83333333333333 0.50000000000000 24.305 > 4 71 Mg 0.50000000000000 0.83333333333333 0.50000000000000 24.305 > 4 72 Mg 0.83333333333333 0.83333333333333 0.50000000000000 24.305 > 4 *73 Sb 0.00000000000000 0.16666666666667 0.38647289968605 121.760 > 5 74 Sb 0.33333333333333 0.16666666666667 0.38647289968605 121.760 > 5 75 Sb 0.66666666666667 0.16666666666667 0.38647289968605 121.760 > 5 76 Sb 0.00000000000000 0.50000000000000 0.38647289968605 121.760 > 5 77 Sb 0.33333333333333 0.50000000000000 0.38647289968605 121.760 > 5 78 Sb 0.66666666666667 0.50000000000000 0.38647289968605 121.760 > 5 79 Sb 0.00000000000000 0.83333333333333 0.38647289968605 121.760 > 5 80 Sb 0.33333333333333 0.83333333333333 0.38647289968605 121.760 > 5 81 Sb 0.66666666666667 0.83333333333333 0.38647289968605 121.760 > 5 82 Sb 0.00000000000000 0.16666666666667 0.88647289968605 121.760 > 5 83 Sb 0.33333333333333 0.16666666666667 0.88647289968605 121.760 > 5 84 Sb 0.66666666666667 0.16666666666667 0.88647289968605 121.760 > 5 85 Sb 0.00000000000000 0.50000000000000 0.88647289968605 121.760 > 5 86 Sb 0.33333333333333 0.50000000000000 0.88647289968605 121.760 > 5 87 Sb 0.66666666666667 0.50000000000000 0.88647289968605 121.760 > 5 88 Sb 0.00000000000000 0.83333333333333 0.88647289968605 121.760 > 5 89 Sb 0.33333333333333 0.83333333333333 0.88647289968605 121.760 > 5 90 Sb 0.66666666666667 0.83333333333333 0.88647289968605 121.760 > 5 91 Sb 0.16666666666667 0.00000000000000 0.11352710031395 121.760 > 6 92 Sb 0.50000000000000 0.00000000000000 0.11352710031395 121.760 > 6 93 Sb 0.83333333333333 0.00000000000000 0.11352710031395 121.760 > 6 94 Sb 0.16666666666667 0.33333333333333 0.11352710031395 121.760 > 6 95 Sb 0.50000000000000 0.33333333333333 0.11352710031395 121.760 > 6 96 Sb 0.83333333333333 0.33333333333333 0.11352710031395 121.760 > 6 97 Sb 0.16666666666667 0.66666666666667 0.11352710031395 121.760 > 6 98 Sb 0.50000000000000 0.66666666666667 0.11352710031395 121.760 > 6 99 Sb 0.83333333333333 0.66666666666667 0.11352710031395 121.760 > 6 100 Sb 0.16666666666667 0.00000000000000 0.61352710031395 121.760 > 6 101 Sb 0.50000000000000 0.00000000000000 0.61352710031395 121.760 > 6 102 Sb 0.83333333333333 0.00000000000000 0.61352710031395 121.760 > 6 103 Sb 0.16666666666667 0.33333333333333 0.61352710031395 121.760 > 6 104 Sb 0.50000000000000 0.33333333333333 0.61352710031395 121.760 > 6 105 Sb 0.83333333333333 0.33333333333333 0.61352710031395 121.760 > 6 106 Sb 0.16666666666667 0.66666666666667 0.61352710031395 121.760 > 6 107 Sb 0.50000000000000 0.66666666666667 0.61352710031395 121.760 > 6 108 Sb 0.83333333333333 0.66666666666667 0.61352710031395 121.760 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.6879693 0.0000000 0.0000000 0.0000000 14.6879693 0.0000000 0.0000000 0.0000000 8.2026064 -------------------------- Born effective charges -------------------------- 1 Na 1.6107804 0.0000000 0.0000000 0.0000000 1.6107804 0.0000000 0.0000000 0.0000000 1.5347949 2 Na 1.6107804 0.0000000 0.0000000 0.0000000 1.6107804 0.0000000 0.0000000 0.0000000 1.5347949 3 Mg 1.9742017 0.0000000 0.0000000 0.0000000 1.9742017 0.0000000 0.0000000 0.0000000 0.5284494 4 Mg 1.9742017 0.0000000 0.0000000 0.0000000 1.9742017 0.0000000 0.0000000 0.0000000 0.5284494 5 Sb -3.5849822 0.0000000 0.0000000 0.0000000 -3.5849822 0.0000000 0.0000000 0.0000000 -2.0632443 6 Sb -3.5849822 0.0000000 0.0000000 0.0000000 -3.5849822 0.0000000 0.0000000 0.0000000 -2.0632443 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 80 / 80 - Time: 0.139 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.145 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:15:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:15:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.631581110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.631581110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.591683960000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.50000000000000 0.35703221724982 22.990 2 Na 0.50000000000000 0.00000000000000 0.64296778275017 22.990 3 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 5 Sb 0.00000000000000 0.50000000000000 0.77294579937210 121.760 6 Sb 0.50000000000000 0.00000000000000 0.22705420062790 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.894743330000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.894743330000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.183367920000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.16666666666667 0.17851610862491 22.990 > 1 2 Na 0.33333333333333 0.16666666666667 0.17851610862491 22.990 > 1 3 Na 0.66666666666667 0.16666666666667 0.17851610862491 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.17851610862491 22.990 > 1 5 Na 0.33333333333333 0.50000000000000 0.17851610862491 22.990 > 1 6 Na 0.66666666666667 0.50000000000000 0.17851610862491 22.990 > 1 7 Na 0.00000000000000 0.83333333333333 0.17851610862491 22.990 > 1 8 Na 0.33333333333333 0.83333333333333 0.17851610862491 22.990 > 1 9 Na 0.66666666666667 0.83333333333333 0.17851610862491 22.990 > 1 10 Na 0.00000000000000 0.16666666666667 0.67851610862491 22.990 > 1 11 Na 0.33333333333333 0.16666666666667 0.67851610862491 22.990 > 1 12 Na 0.66666666666667 0.16666666666667 0.67851610862491 22.990 > 1 13 Na 0.00000000000000 0.50000000000000 0.67851610862491 22.990 > 1 14 Na 0.33333333333333 0.50000000000000 0.67851610862491 22.990 > 1 15 Na 0.66666666666667 0.50000000000000 0.67851610862491 22.990 > 1 16 Na 0.00000000000000 0.83333333333333 0.67851610862491 22.990 > 1 17 Na 0.33333333333333 0.83333333333333 0.67851610862491 22.990 > 1 18 Na 0.66666666666667 0.83333333333333 0.67851610862491 22.990 > 1 19 Na 0.16666666666667 0.00000000000000 0.32148389137509 22.990 > 19 20 Na 0.50000000000000 0.00000000000000 0.32148389137509 22.990 > 19 21 Na 0.83333333333333 0.00000000000000 0.32148389137509 22.990 > 19 22 Na 0.16666666666667 0.33333333333333 0.32148389137509 22.990 > 19 23 Na 0.50000000000000 0.33333333333333 0.32148389137509 22.990 > 19 24 Na 0.83333333333333 0.33333333333333 0.32148389137509 22.990 > 19 25 Na 0.16666666666667 0.66666666666667 0.32148389137509 22.990 > 19 26 Na 0.50000000000000 0.66666666666667 0.32148389137509 22.990 > 19 27 Na 0.83333333333333 0.66666666666667 0.32148389137509 22.990 > 19 28 Na 0.16666666666667 0.00000000000000 0.82148389137509 22.990 > 19 29 Na 0.50000000000000 0.00000000000000 0.82148389137509 22.990 > 19 30 Na 0.83333333333333 0.00000000000000 0.82148389137509 22.990 > 19 31 Na 0.16666666666667 0.33333333333333 0.82148389137509 22.990 > 19 32 Na 0.50000000000000 0.33333333333333 0.82148389137509 22.990 > 19 33 Na 0.83333333333333 0.33333333333333 0.82148389137509 22.990 > 19 34 Na 0.16666666666667 0.66666666666667 0.82148389137509 22.990 > 19 35 Na 0.50000000000000 0.66666666666667 0.82148389137509 22.990 > 19 36 Na 0.83333333333333 0.66666666666667 0.82148389137509 22.990 > 19 37 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 37 38 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 37 39 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 37 40 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 37 41 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 37 42 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 37 43 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 37 44 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 37 45 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 37 46 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 37 47 Mg 0.33333333333333 0.00000000000000 0.50000000000000 24.305 > 37 48 Mg 0.66666666666667 0.00000000000000 0.50000000000000 24.305 > 37 49 Mg 0.00000000000000 0.33333333333333 0.50000000000000 24.305 > 37 50 Mg 0.33333333333333 0.33333333333333 0.50000000000000 24.305 > 37 51 Mg 0.66666666666667 0.33333333333333 0.50000000000000 24.305 > 37 52 Mg 0.00000000000000 0.66666666666667 0.50000000000000 24.305 > 37 53 Mg 0.33333333333333 0.66666666666667 0.50000000000000 24.305 > 37 54 Mg 0.66666666666667 0.66666666666667 0.50000000000000 24.305 > 37 55 Mg 0.16666666666667 0.16666666666667 0.00000000000000 24.305 > 55 56 Mg 0.50000000000000 0.16666666666667 0.00000000000000 24.305 > 55 57 Mg 0.83333333333333 0.16666666666667 0.00000000000000 24.305 > 55 58 Mg 0.16666666666667 0.50000000000000 0.00000000000000 24.305 > 55 59 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 55 60 Mg 0.83333333333333 0.50000000000000 0.00000000000000 24.305 > 55 61 Mg 0.16666666666667 0.83333333333333 0.00000000000000 24.305 > 55 62 Mg 0.50000000000000 0.83333333333333 0.00000000000000 24.305 > 55 63 Mg 0.83333333333333 0.83333333333333 0.00000000000000 24.305 > 55 64 Mg 0.16666666666667 0.16666666666667 0.50000000000000 24.305 > 55 65 Mg 0.50000000000000 0.16666666666667 0.50000000000000 24.305 > 55 66 Mg 0.83333333333333 0.16666666666667 0.50000000000000 24.305 > 55 67 Mg 0.16666666666667 0.50000000000000 0.50000000000000 24.305 > 55 68 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 55 69 Mg 0.83333333333333 0.50000000000000 0.50000000000000 24.305 > 55 70 Mg 0.16666666666667 0.83333333333333 0.50000000000000 24.305 > 55 71 Mg 0.50000000000000 0.83333333333333 0.50000000000000 24.305 > 55 72 Mg 0.83333333333333 0.83333333333333 0.50000000000000 24.305 > 55 73 Sb 0.00000000000000 0.16666666666667 0.38647289968605 121.760 > 73 74 Sb 0.33333333333333 0.16666666666667 0.38647289968605 121.760 > 73 75 Sb 0.66666666666667 0.16666666666667 0.38647289968605 121.760 > 73 76 Sb 0.00000000000000 0.50000000000000 0.38647289968605 121.760 > 73 77 Sb 0.33333333333333 0.50000000000000 0.38647289968605 121.760 > 73 78 Sb 0.66666666666667 0.50000000000000 0.38647289968605 121.760 > 73 79 Sb 0.00000000000000 0.83333333333333 0.38647289968605 121.760 > 73 80 Sb 0.33333333333333 0.83333333333333 0.38647289968605 121.760 > 73 81 Sb 0.66666666666667 0.83333333333333 0.38647289968605 121.760 > 73 82 Sb 0.00000000000000 0.16666666666667 0.88647289968605 121.760 > 73 83 Sb 0.33333333333333 0.16666666666667 0.88647289968605 121.760 > 73 84 Sb 0.66666666666667 0.16666666666667 0.88647289968605 121.760 > 73 85 Sb 0.00000000000000 0.50000000000000 0.88647289968605 121.760 > 73 86 Sb 0.33333333333333 0.50000000000000 0.88647289968605 121.760 > 73 87 Sb 0.66666666666667 0.50000000000000 0.88647289968605 121.760 > 73 88 Sb 0.00000000000000 0.83333333333333 0.88647289968605 121.760 > 73 89 Sb 0.33333333333333 0.83333333333333 0.88647289968605 121.760 > 73 90 Sb 0.66666666666667 0.83333333333333 0.88647289968605 121.760 > 73 91 Sb 0.16666666666667 0.00000000000000 0.11352710031395 121.760 > 91 92 Sb 0.50000000000000 0.00000000000000 0.11352710031395 121.760 > 91 93 Sb 0.83333333333333 0.00000000000000 0.11352710031395 121.760 > 91 94 Sb 0.16666666666667 0.33333333333333 0.11352710031395 121.760 > 91 95 Sb 0.50000000000000 0.33333333333333 0.11352710031395 121.760 > 91 96 Sb 0.83333333333333 0.33333333333333 0.11352710031395 121.760 > 91 97 Sb 0.16666666666667 0.66666666666667 0.11352710031395 121.760 > 91 98 Sb 0.50000000000000 0.66666666666667 0.11352710031395 121.760 > 91 99 Sb 0.83333333333333 0.66666666666667 0.11352710031395 121.760 > 91 100 Sb 0.16666666666667 0.00000000000000 0.61352710031395 121.760 > 91 101 Sb 0.50000000000000 0.00000000000000 0.61352710031395 121.760 > 91 102 Sb 0.83333333333333 0.00000000000000 0.61352710031395 121.760 > 91 103 Sb 0.16666666666667 0.33333333333333 0.61352710031395 121.760 > 91 104 Sb 0.50000000000000 0.33333333333333 0.61352710031395 121.760 > 91 105 Sb 0.83333333333333 0.33333333333333 0.61352710031395 121.760 > 91 106 Sb 0.16666666666667 0.66666666666667 0.61352710031395 121.760 > 91 107 Sb 0.50000000000000 0.66666666666667 0.61352710031395 121.760 > 91 108 Sb 0.83333333333333 0.66666666666667 0.61352710031395 121.760 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.6879693 0.0000000 0.0000000 0.0000000 14.6879693 0.0000000 0.0000000 0.0000000 8.2026064 -------------------------- Born effective charges -------------------------- 1 Na 1.6107804 0.0000000 0.0000000 0.0000000 1.6107804 0.0000000 0.0000000 0.0000000 1.5347949 2 Na 1.6107804 0.0000000 0.0000000 0.0000000 1.6107804 0.0000000 0.0000000 0.0000000 1.5347949 3 Mg 1.9742017 0.0000000 0.0000000 0.0000000 1.9742017 0.0000000 0.0000000 0.0000000 0.5284494 4 Mg 1.9742017 0.0000000 0.0000000 0.0000000 1.9742017 0.0000000 0.0000000 0.0000000 0.5284494 5 Sb -3.5849822 0.0000000 0.0000000 0.0000000 -3.5849822 0.0000000 0.0000000 0.0000000 -2.0632443 6 Sb -3.5849822 0.0000000 0.0000000 0.0000000 -3.5849822 0.0000000 0.0000000 0.0000000 -2.0632443 ---------------------------------------------------------------------------- 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 2026-01-07 22:15:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:15:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.631581110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.631581110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.591683960000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.50000000000000 0.35703221724982 22.990 2 Na 0.50000000000000 0.00000000000000 0.64296778275017 22.990 3 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 5 Sb 0.00000000000000 0.50000000000000 0.77294579937210 121.760 6 Sb 0.50000000000000 0.00000000000000 0.22705420062790 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.894743330000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.894743330000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.183367920000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.16666666666667 0.17851610862491 22.990 > 1 2 Na 0.33333333333333 0.16666666666667 0.17851610862491 22.990 > 1 3 Na 0.66666666666667 0.16666666666667 0.17851610862491 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.17851610862491 22.990 > 1 5 Na 0.33333333333333 0.50000000000000 0.17851610862491 22.990 > 1 6 Na 0.66666666666667 0.50000000000000 0.17851610862491 22.990 > 1 7 Na 0.00000000000000 0.83333333333333 0.17851610862491 22.990 > 1 8 Na 0.33333333333333 0.83333333333333 0.17851610862491 22.990 > 1 9 Na 0.66666666666667 0.83333333333333 0.17851610862491 22.990 > 1 10 Na 0.00000000000000 0.16666666666667 0.67851610862491 22.990 > 1 11 Na 0.33333333333333 0.16666666666667 0.67851610862491 22.990 > 1 12 Na 0.66666666666667 0.16666666666667 0.67851610862491 22.990 > 1 13 Na 0.00000000000000 0.50000000000000 0.67851610862491 22.990 > 1 14 Na 0.33333333333333 0.50000000000000 0.67851610862491 22.990 > 1 15 Na 0.66666666666667 0.50000000000000 0.67851610862491 22.990 > 1 16 Na 0.00000000000000 0.83333333333333 0.67851610862491 22.990 > 1 17 Na 0.33333333333333 0.83333333333333 0.67851610862491 22.990 > 1 18 Na 0.66666666666667 0.83333333333333 0.67851610862491 22.990 > 1 19 Na 0.16666666666667 0.00000000000000 0.32148389137509 22.990 > 19 20 Na 0.50000000000000 0.00000000000000 0.32148389137509 22.990 > 19 21 Na 0.83333333333333 0.00000000000000 0.32148389137509 22.990 > 19 22 Na 0.16666666666667 0.33333333333333 0.32148389137509 22.990 > 19 23 Na 0.50000000000000 0.33333333333333 0.32148389137509 22.990 > 19 24 Na 0.83333333333333 0.33333333333333 0.32148389137509 22.990 > 19 25 Na 0.16666666666667 0.66666666666667 0.32148389137509 22.990 > 19 26 Na 0.50000000000000 0.66666666666667 0.32148389137509 22.990 > 19 27 Na 0.83333333333333 0.66666666666667 0.32148389137509 22.990 > 19 28 Na 0.16666666666667 0.00000000000000 0.82148389137509 22.990 > 19 29 Na 0.50000000000000 0.00000000000000 0.82148389137509 22.990 > 19 30 Na 0.83333333333333 0.00000000000000 0.82148389137509 22.990 > 19 31 Na 0.16666666666667 0.33333333333333 0.82148389137509 22.990 > 19 32 Na 0.50000000000000 0.33333333333333 0.82148389137509 22.990 > 19 33 Na 0.83333333333333 0.33333333333333 0.82148389137509 22.990 > 19 34 Na 0.16666666666667 0.66666666666667 0.82148389137509 22.990 > 19 35 Na 0.50000000000000 0.66666666666667 0.82148389137509 22.990 > 19 36 Na 0.83333333333333 0.66666666666667 0.82148389137509 22.990 > 19 37 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 37 38 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 37 39 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 37 40 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 37 41 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 37 42 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 37 43 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 37 44 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 37 45 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 37 46 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 37 47 Mg 0.33333333333333 0.00000000000000 0.50000000000000 24.305 > 37 48 Mg 0.66666666666667 0.00000000000000 0.50000000000000 24.305 > 37 49 Mg 0.00000000000000 0.33333333333333 0.50000000000000 24.305 > 37 50 Mg 0.33333333333333 0.33333333333333 0.50000000000000 24.305 > 37 51 Mg 0.66666666666667 0.33333333333333 0.50000000000000 24.305 > 37 52 Mg 0.00000000000000 0.66666666666667 0.50000000000000 24.305 > 37 53 Mg 0.33333333333333 0.66666666666667 0.50000000000000 24.305 > 37 54 Mg 0.66666666666667 0.66666666666667 0.50000000000000 24.305 > 37 55 Mg 0.16666666666667 0.16666666666667 0.00000000000000 24.305 > 55 56 Mg 0.50000000000000 0.16666666666667 0.00000000000000 24.305 > 55 57 Mg 0.83333333333333 0.16666666666667 0.00000000000000 24.305 > 55 58 Mg 0.16666666666667 0.50000000000000 0.00000000000000 24.305 > 55 59 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 55 60 Mg 0.83333333333333 0.50000000000000 0.00000000000000 24.305 > 55 61 Mg 0.16666666666667 0.83333333333333 0.00000000000000 24.305 > 55 62 Mg 0.50000000000000 0.83333333333333 0.00000000000000 24.305 > 55 63 Mg 0.83333333333333 0.83333333333333 0.00000000000000 24.305 > 55 64 Mg 0.16666666666667 0.16666666666667 0.50000000000000 24.305 > 55 65 Mg 0.50000000000000 0.16666666666667 0.50000000000000 24.305 > 55 66 Mg 0.83333333333333 0.16666666666667 0.50000000000000 24.305 > 55 67 Mg 0.16666666666667 0.50000000000000 0.50000000000000 24.305 > 55 68 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 55 69 Mg 0.83333333333333 0.50000000000000 0.50000000000000 24.305 > 55 70 Mg 0.16666666666667 0.83333333333333 0.50000000000000 24.305 > 55 71 Mg 0.50000000000000 0.83333333333333 0.50000000000000 24.305 > 55 72 Mg 0.83333333333333 0.83333333333333 0.50000000000000 24.305 > 55 73 Sb 0.00000000000000 0.16666666666667 0.38647289968605 121.760 > 73 74 Sb 0.33333333333333 0.16666666666667 0.38647289968605 121.760 > 73 75 Sb 0.66666666666667 0.16666666666667 0.38647289968605 121.760 > 73 76 Sb 0.00000000000000 0.50000000000000 0.38647289968605 121.760 > 73 77 Sb 0.33333333333333 0.50000000000000 0.38647289968605 121.760 > 73 78 Sb 0.66666666666667 0.50000000000000 0.38647289968605 121.760 > 73 79 Sb 0.00000000000000 0.83333333333333 0.38647289968605 121.760 > 73 80 Sb 0.33333333333333 0.83333333333333 0.38647289968605 121.760 > 73 81 Sb 0.66666666666667 0.83333333333333 0.38647289968605 121.760 > 73 82 Sb 0.00000000000000 0.16666666666667 0.88647289968605 121.760 > 73 83 Sb 0.33333333333333 0.16666666666667 0.88647289968605 121.760 > 73 84 Sb 0.66666666666667 0.16666666666667 0.88647289968605 121.760 > 73 85 Sb 0.00000000000000 0.50000000000000 0.88647289968605 121.760 > 73 86 Sb 0.33333333333333 0.50000000000000 0.88647289968605 121.760 > 73 87 Sb 0.66666666666667 0.50000000000000 0.88647289968605 121.760 > 73 88 Sb 0.00000000000000 0.83333333333333 0.88647289968605 121.760 > 73 89 Sb 0.33333333333333 0.83333333333333 0.88647289968605 121.760 > 73 90 Sb 0.66666666666667 0.83333333333333 0.88647289968605 121.760 > 73 91 Sb 0.16666666666667 0.00000000000000 0.11352710031395 121.760 > 91 92 Sb 0.50000000000000 0.00000000000000 0.11352710031395 121.760 > 91 93 Sb 0.83333333333333 0.00000000000000 0.11352710031395 121.760 > 91 94 Sb 0.16666666666667 0.33333333333333 0.11352710031395 121.760 > 91 95 Sb 0.50000000000000 0.33333333333333 0.11352710031395 121.760 > 91 96 Sb 0.83333333333333 0.33333333333333 0.11352710031395 121.760 > 91 97 Sb 0.16666666666667 0.66666666666667 0.11352710031395 121.760 > 91 98 Sb 0.50000000000000 0.66666666666667 0.11352710031395 121.760 > 91 99 Sb 0.83333333333333 0.66666666666667 0.11352710031395 121.760 > 91 100 Sb 0.16666666666667 0.00000000000000 0.61352710031395 121.760 > 91 101 Sb 0.50000000000000 0.00000000000000 0.61352710031395 121.760 > 91 102 Sb 0.83333333333333 0.00000000000000 0.61352710031395 121.760 > 91 103 Sb 0.16666666666667 0.33333333333333 0.61352710031395 121.760 > 91 104 Sb 0.50000000000000 0.33333333333333 0.61352710031395 121.760 > 91 105 Sb 0.83333333333333 0.33333333333333 0.61352710031395 121.760 > 91 106 Sb 0.16666666666667 0.66666666666667 0.61352710031395 121.760 > 91 107 Sb 0.50000000000000 0.66666666666667 0.61352710031395 121.760 > 91 108 Sb 0.83333333333333 0.66666666666667 0.61352710031395 121.760 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.6879693 0.0000000 0.0000000 0.0000000 14.6879693 0.0000000 0.0000000 0.0000000 8.2026064 -------------------------- Born effective charges -------------------------- 1 Na 1.6107804 0.0000000 0.0000000 0.0000000 1.6107804 0.0000000 0.0000000 0.0000000 1.5347949 2 Na 1.6107804 0.0000000 0.0000000 0.0000000 1.6107804 0.0000000 0.0000000 0.0000000 1.5347949 3 Mg 1.9742017 0.0000000 0.0000000 0.0000000 1.9742017 0.0000000 0.0000000 0.0000000 0.5284494 4 Mg 1.9742017 0.0000000 0.0000000 0.0000000 1.9742017 0.0000000 0.0000000 0.0000000 0.5284494 5 Sb -3.5849822 0.0000000 0.0000000 0.0000000 -3.5849822 0.0000000 0.0000000 0.0000000 -2.0632443 6 Sb -3.5849822 0.0000000 0.0000000 0.0000000 -3.5849822 0.0000000 0.0000000 0.0000000 -2.0632443 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 11 11 7 ] 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: 0.76, Number of G-points: 303, Lambda: 0.28 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: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 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 2.194 ( 0.000 0.000 0.000) 0.000 2.194 ( -0.000 0.000 -0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.578 ( -0.000 0.000 0.000) 0.000 3.177 ( 0.000 -0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.410 ( 0.000 0.000 0.000) 0.000 4.234 ( -0.000 0.000 0.000) 0.000 4.579 ( 0.000 0.000 0.000) 0.000 5.946 ( 0.000 0.000 0.000) 0.000 5.946 ( 0.000 0.000 -0.000) 0.000 5.993 ( 0.000 0.000 -0.000) 0.000 7.460 ( -0.000 0.000 0.000) 0.000 7.460 ( 0.000 0.000 0.000) 0.000 8.268 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.274 ( 14.223 0.000 0.000) 14.223 0.320 ( 18.892 0.000 0.000) 18.892 0.750 ( 37.190 0.000 0.000) 37.190 2.198 ( 0.274 0.000 0.000) 0.274 2.318 ( 11.546 0.000 0.000) 11.546 2.592 ( 1.365 0.000 0.000) 1.365 3.146 ( -3.142 0.000 0.000) 3.142 3.179 ( 0.233 0.000 0.000) 0.233 3.195 ( -4.032 0.000 0.000) 4.032 3.388 ( -2.083 0.000 0.000) 2.083 4.234 ( 0.093 0.000 0.000) 0.093 4.577 ( -0.337 0.000 0.000) 0.337 5.960 ( -2.608 0.000 0.000) 2.608 5.987 ( 4.095 0.000 0.000) 4.095 6.849 ( 9.275 0.000 0.000) 9.275 7.416 ( -4.790 0.000 0.000) 4.790 7.432 ( -2.815 0.000 0.000) 2.815 8.217 ( -4.845 0.000 0.000) 4.845 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 15.169 0.000 0.000) 15.169 0.737 ( 22.846 0.000 0.000) 22.846 1.438 ( 32.308 0.000 0.000) 32.308 2.196 ( -0.833 0.000 0.000) 0.833 2.588 ( 14.399 0.000 0.000) 14.399 2.628 ( 2.146 0.000 0.000) 2.146 3.061 ( -5.251 0.000 0.000) 5.251 3.086 ( -6.796 0.000 0.000) 6.796 3.189 ( 0.942 0.000 0.000) 0.942 3.341 ( -2.303 0.000 0.000) 2.303 4.238 ( 0.247 0.000 0.000) 0.247 4.559 ( -1.558 0.000 0.000) 1.558 5.920 ( -0.965 0.000 0.000) 0.965 6.102 ( 7.488 0.000 0.000) 7.488 7.069 ( 12.258 0.000 0.000) 12.258 7.261 ( -11.085 0.000 0.000) 11.085 7.352 ( -5.305 0.000 0.000) 5.305 8.103 ( -6.122 0.000 0.000) 6.122 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 16.148 0.000 0.000) 16.148 1.188 ( 22.502 0.000 0.000) 22.502 1.984 ( 22.001 0.000 0.000) 22.001 2.150 ( -4.187 0.000 0.000) 4.187 2.672 ( 2.281 0.000 0.000) 2.281 2.833 ( 9.530 0.000 0.000) 9.530 2.953 ( -5.407 0.000 0.000) 5.407 2.954 ( -5.604 0.000 0.000) 5.604 3.228 ( 3.329 0.000 0.000) 3.329 3.306 ( -1.207 0.000 0.000) 1.207 4.246 ( 0.634 0.000 0.000) 0.634 4.515 ( -2.925 0.000 0.000) 2.925 5.931 ( 2.165 0.000 0.000) 2.165 6.273 ( 9.691 0.000 0.000) 9.691 6.991 ( -15.727 0.000 0.000) 15.727 7.228 ( -7.293 0.000 0.000) 7.293 7.304 ( 11.257 0.000 0.000) 11.257 7.989 ( -5.427 0.000 0.000) 5.427 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 16.513 0.000 0.000) 16.513 1.601 ( 19.195 0.000 0.000) 19.195 2.021 ( -9.094 0.000 0.000) 9.094 2.240 ( 3.297 0.000 0.000) 3.297 2.715 ( 2.104 0.000 0.000) 2.104 2.860 ( -3.896 0.000 0.000) 3.896 2.914 ( 1.980 0.000 0.000) 1.980 2.950 ( 3.060 0.000 0.000) 3.060 3.300 ( 0.814 0.000 0.000) 0.814 3.313 ( 4.410 0.000 0.000) 4.410 4.266 ( 1.495 0.000 0.000) 1.495 4.448 ( -3.765 0.000 0.000) 3.765 6.008 ( 5.811 0.000 0.000) 5.811 6.474 ( 10.621 0.000 0.000) 10.621 6.674 ( -15.901 0.000 0.000) 15.901 7.069 ( -8.791 0.000 0.000) 8.791 7.502 ( 8.845 0.000 0.000) 8.845 7.885 ( -5.346 0.000 0.000) 5.346 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 15.709 0.000 0.000) 15.709 1.798 ( -13.299 0.000 0.000) 13.299 1.933 ( 14.494 0.000 0.000) 14.494 2.165 ( -8.878 0.000 0.000) 8.878 2.755 ( 2.032 0.000 0.000) 2.032 2.798 ( -2.512 0.000 0.000) 2.512 2.970 ( 2.021 0.000 0.000) 2.021 2.982 ( 0.551 0.000 0.000) 0.551 3.338 ( 2.565 0.000 0.000) 2.565 3.365 ( 0.500 0.000 0.000) 0.500 4.307 ( 2.771 0.000 0.000) 2.771 4.372 ( -3.741 0.000 0.000) 3.741 6.160 ( 9.669 0.000 0.000) 9.669 6.386 ( -13.230 0.000 0.000) 13.230 6.684 ( 10.562 0.000 0.000) 10.562 6.885 ( -9.882 0.000 0.000) 9.882 7.654 ( 6.820 0.000 0.000) 6.820 7.776 ( -5.794 0.000 0.000) 5.794 ======================= Grid point 12 (7/84) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 11.740 11.740 0.000) 16.602 0.604 ( 14.954 14.954 0.000) 21.149 0.936 ( 22.602 22.602 0.000) 31.965 2.281 ( 4.284 4.284 0.000) 6.058 2.364 ( 7.595 7.595 0.000) 10.741 2.519 ( -2.455 -2.455 0.000) 3.472 3.094 ( -4.073 -4.073 0.000) 5.761 3.203 ( 1.358 1.358 0.000) 1.920 3.248 ( 0.179 0.179 0.000) 0.253 3.367 ( -1.913 -1.913 0.000) 2.706 4.235 ( 0.025 0.025 0.000) 0.036 4.576 ( -0.224 -0.224 0.000) 0.317 5.696 ( -5.693 -5.693 0.000) 8.051 6.249 ( 5.561 5.561 0.000) 7.864 6.924 ( 8.637 8.637 0.000) 12.214 7.325 ( -6.849 -6.849 0.000) 9.686 7.439 ( -1.916 -1.916 0.000) 2.709 8.179 ( -3.406 -3.406 0.000) 4.817 ======================= Grid point 13 (8/84) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 19.859 3.166 0.000) 20.109 0.821 ( 10.533 20.110 0.000) 22.702 1.495 ( 29.491 6.681 0.000) 30.239 2.309 ( -0.087 10.240 0.000) 10.240 2.516 ( 1.391 -7.010 0.000) 7.147 2.605 ( 13.802 1.870 0.000) 13.928 3.000 ( -5.216 -5.182 0.000) 7.353 3.184 ( -5.620 5.437 0.000) 7.820 3.228 ( 1.247 2.894 0.000) 3.151 3.323 ( -2.300 -1.633 0.000) 2.821 4.236 ( 0.182 -0.107 0.000) 0.211 4.560 ( -1.495 -0.017 0.000) 1.495 5.676 ( 2.036 -12.065 0.000) 12.235 6.301 ( 1.950 7.552 0.000) 7.800 7.148 ( 12.902 8.512 0.000) 15.456 7.151 ( -10.962 -9.087 0.000) 14.238 7.345 ( -7.479 -2.852 0.000) 8.004 8.106 ( -3.565 0.552 0.000) 3.607 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 13.091 16.207 0.000) 20.833 1.162 ( 20.777 -1.218 0.000) 20.813 2.003 ( 20.540 2.484 0.000) 20.690 2.276 ( -3.652 11.413 0.000) 11.983 2.556 ( 2.735 -7.800 0.000) 8.266 2.815 ( 3.782 -1.747 0.000) 4.166 2.933 ( 1.574 -1.842 0.000) 2.423 3.068 ( -5.201 7.459 0.000) 9.093 3.260 ( 2.308 2.932 0.000) 3.731 3.284 ( -1.460 -2.070 0.000) 2.533 4.243 ( 0.604 -0.201 0.000) 0.636 4.516 ( -3.006 0.008 0.000) 3.006 5.748 ( 5.059 -12.455 0.000) 13.443 6.361 ( 4.363 3.034 0.000) 5.314 6.894 ( -14.967 -9.205 0.000) 17.571 7.169 ( -9.861 -6.108 0.000) 11.599 7.398 ( 12.052 9.591 0.000) 15.403 8.044 ( -2.983 5.062 0.000) 5.875 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 14.473 12.507 0.000) 19.128 1.543 ( 17.335 -3.593 0.000) 17.704 2.159 ( -8.003 11.573 0.000) 14.070 2.230 ( 2.126 -0.545 0.000) 2.195 2.636 ( 5.048 -5.252 0.000) 7.285 2.790 ( -2.302 -4.295 0.000) 4.873 3.013 ( -0.077 7.070 0.000) 7.070 3.014 ( 2.939 3.479 0.000) 4.554 3.277 ( 1.048 -2.216 0.000) 2.451 3.321 ( 3.431 1.060 0.000) 3.591 4.263 ( 1.469 -0.257 0.000) 1.491 4.447 ( -3.883 -0.157 0.000) 3.886 5.872 ( 7.713 -11.040 0.000) 13.468 6.470 ( 6.593 -2.622 0.000) 7.095 6.587 ( -15.727 -8.588 0.000) 17.919 6.973 ( -9.915 -8.883 0.000) 13.312 7.611 ( 9.597 10.692 0.000) 14.368 7.980 ( -3.692 8.539 0.000) 9.303 ======================= Grid point 16 (11/84) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 13.430 8.978 0.000) 16.155 1.777 ( 1.656 -0.940 0.000) 1.904 2.028 ( -0.317 8.177 0.000) 8.183 2.155 ( -7.701 -0.562 0.000) 7.722 2.714 ( 2.650 -3.008 0.000) 4.009 2.753 ( -1.665 -3.087 0.000) 3.507 3.032 ( 0.963 4.736 0.000) 4.833 3.040 ( 0.209 4.110 0.000) 4.115 3.325 ( 3.159 -1.081 0.000) 3.339 3.362 ( 0.108 -0.156 0.000) 0.190 4.304 ( 2.756 -0.310 0.000) 2.773 4.370 ( -3.792 -0.297 0.000) 3.803 6.054 ( 10.787 -9.634 0.000) 14.463 6.295 ( -13.722 -8.723 0.000) 16.260 6.614 ( 8.067 -7.103 0.000) 10.748 6.784 ( -9.191 -9.327 0.000) 13.095 7.775 ( 7.103 11.245 0.000) 13.300 7.894 ( -5.155 10.628 0.000) 11.813 ======================= Grid point 24 (12/84) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 12.063 12.063 0.000) 17.060 1.169 ( 13.819 13.819 0.000) 19.543 1.742 ( 18.155 18.155 0.000) 25.674 2.428 ( -1.984 -1.984 0.000) 2.806 2.508 ( 6.875 6.875 0.000) 9.723 2.684 ( 7.494 7.494 0.000) 10.597 2.882 ( -6.286 -6.286 0.000) 8.890 3.218 ( -1.528 -1.528 0.000) 2.161 3.283 ( 2.583 2.583 0.000) 3.653 3.288 ( -2.142 -2.142 0.000) 3.029 4.235 ( 0.021 0.021 0.000) 0.030 4.550 ( -1.228 -1.228 0.000) 1.736 5.535 ( -2.562 -2.562 0.000) 3.623 6.352 ( -0.642 -0.642 0.000) 0.908 6.935 ( -12.692 -12.692 0.000) 17.949 7.218 ( -9.664 -9.664 0.000) 13.667 7.381 ( 13.842 13.842 0.000) 19.576 8.130 ( 1.752 1.752 0.000) 2.477 ======================= Grid point 25 (13/84) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 16.541 5.272 0.000) 17.361 1.399 ( 10.915 16.980 0.000) 20.185 2.108 ( 15.633 8.726 0.000) 17.903 2.430 ( 2.574 -4.876 0.000) 5.514 2.533 ( -3.749 13.279 0.000) 13.798 2.762 ( -2.832 -3.716 0.000) 4.672 2.896 ( 9.597 -1.450 0.000) 9.706 3.172 ( -2.289 2.658 0.000) 3.508 3.234 ( -2.789 -2.708 0.000) 3.887 3.327 ( 1.913 3.513 0.000) 4.000 4.239 ( 0.488 -0.160 0.000) 0.513 4.509 ( -2.959 -0.891 0.000) 3.090 5.550 ( 3.513 -6.963 0.000) 7.799 6.331 ( -0.647 -5.047 0.000) 5.089 6.661 ( -14.987 -13.885 0.000) 20.431 6.994 ( -12.439 -11.292 0.000) 16.800 7.651 ( 13.066 14.887 0.000) 19.808 8.164 ( 1.380 6.587 0.000) 6.730 ======================= Grid point 26 (14/84) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 15.842 1.859 0.000) 15.951 1.617 ( 11.241 15.524 0.000) 19.166 2.242 ( -1.009 2.057 0.000) 2.291 2.392 ( -9.367 10.331 0.000) 13.945 2.553 ( 7.914 -2.847 0.000) 8.410 2.734 ( -0.641 -0.534 0.000) 0.834 3.045 ( 4.828 -0.502 0.000) 4.854 3.131 ( -2.070 3.771 0.000) 4.302 3.226 ( 2.915 -1.963 0.000) 3.515 3.362 ( 1.587 2.938 0.000) 3.339 4.257 ( 1.365 -0.325 0.000) 1.403 4.439 ( -3.975 -0.726 0.000) 4.041 5.658 ( 7.311 -9.768 0.000) 12.201 6.343 ( 2.100 -9.521 0.000) 9.750 6.360 ( -15.301 -13.788 0.000) 20.597 6.755 ( -11.484 -12.759 0.000) 17.166 7.880 ( 10.033 15.319 0.000) 18.312 8.174 ( -0.538 10.355 0.000) 10.369 ======================= Grid point 27 (15/84) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 10.010 2.288 0.000) 10.268 1.816 ( 7.276 11.128 0.000) 13.296 2.168 ( -4.133 2.263 0.000) 4.712 2.207 ( -8.110 8.991 0.000) 12.108 2.666 ( 3.694 -1.508 0.000) 3.990 2.715 ( -1.531 -0.290 0.000) 1.559 3.092 ( 0.725 0.596 0.000) 0.938 3.102 ( -0.770 1.331 0.000) 1.538 3.316 ( 4.772 0.907 0.000) 4.858 3.374 ( -0.863 1.783 0.000) 1.981 4.296 ( 2.662 -0.501 0.000) 2.709 4.360 ( -3.807 -0.645 0.000) 3.861 5.835 ( 10.671 -11.682 0.000) 15.822 6.074 ( -13.576 -12.982 0.000) 18.784 6.416 ( 5.361 -12.431 0.000) 13.538 6.555 ( -8.709 -13.409 0.000) 15.989 8.042 ( 6.520 14.776 0.000) 16.151 8.137 ( -3.276 13.114 0.000) 13.517 ======================= Grid point 36 (16/84) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 11.481 11.481 0.000) 16.237 1.684 ( 12.221 12.221 0.000) 17.283 2.326 ( 10.876 10.876 0.000) 15.381 2.361 ( -1.457 -1.457 0.000) 2.061 2.634 ( -5.689 -5.689 0.000) 8.046 2.782 ( 6.553 6.553 0.000) 9.268 2.894 ( 2.577 2.577 0.000) 3.645 3.168 ( -2.154 -2.154 0.000) 3.047 3.208 ( 0.316 0.316 0.000) 0.447 3.387 ( 2.469 2.469 0.000) 3.491 4.240 ( 0.260 0.260 0.000) 0.367 4.476 ( -2.456 -2.456 0.000) 3.473 5.476 ( -0.857 -0.857 0.000) 1.212 6.215 ( -5.639 -5.639 0.000) 7.974 6.369 ( -15.424 -15.424 0.000) 21.812 6.746 ( -13.387 -13.387 0.000) 18.932 7.939 ( 13.686 13.686 0.000) 19.355 8.284 ( 5.347 5.347 0.000) 7.561 ======================= Grid point 37 (17/84) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 13.646 7.948 0.000) 15.792 1.896 ( 9.479 12.467 0.000) 15.661 2.296 ( -3.725 2.600 0.000) 4.543 2.495 ( -7.831 0.115 0.000) 7.832 2.534 ( 7.877 0.719 0.000) 7.909 2.806 ( -1.898 7.007 0.000) 7.260 3.004 ( 5.445 -3.162 0.000) 6.296 3.119 ( -2.489 -2.902 0.000) 3.824 3.259 ( 5.015 3.989 0.000) 6.408 3.423 ( 1.256 3.059 0.000) 3.306 4.252 ( 1.099 -0.071 0.000) 1.102 4.415 ( -3.582 -1.723 0.000) 3.975 5.506 ( 3.689 -5.676 0.000) 6.770 6.072 ( -14.516 -14.993 0.000) 20.869 6.139 ( -1.634 -10.150 0.000) 10.281 6.489 ( -12.278 -13.847 0.000) 18.506 8.171 ( 9.792 13.686 0.000) 16.829 8.364 ( 2.595 8.628 0.000) 9.009 ======================= Grid point 38 (18/84) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 11.717 6.731 0.000) 13.513 2.019 ( 0.046 9.766 0.000) 9.766 2.234 ( 0.311 3.611 0.000) 3.624 2.339 ( -7.737 3.864 0.000) 8.648 2.655 ( 5.155 -0.061 0.000) 5.155 2.746 ( -4.004 2.768 0.000) 4.868 3.067 ( 1.301 -2.474 0.000) 2.795 3.083 ( -1.023 -2.280 0.000) 2.499 3.369 ( 5.044 4.092 0.000) 6.495 3.430 ( -1.031 3.537 0.000) 3.684 4.286 ( 2.339 -0.516 0.000) 2.395 4.344 ( -3.479 -1.069 0.000) 3.639 5.619 ( 7.829 -9.985 0.000) 12.688 5.812 ( -11.727 -13.202 0.000) 17.658 6.159 ( 3.644 -12.942 0.000) 13.446 6.281 ( -8.649 -13.932 0.000) 16.398 8.319 ( 5.278 12.862 0.000) 13.903 8.380 ( -1.037 11.162 0.000) 11.210 ======================= Grid point 48 (19/84) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 11.397 11.397 0.000) 16.118 2.106 ( 8.945 8.945 0.000) 12.650 2.322 ( -0.403 -0.403 0.000) 0.570 2.452 ( -3.528 -3.528 0.000) 4.989 2.558 ( 1.687 1.687 0.000) 2.385 2.879 ( -3.239 -3.239 0.000) 4.580 2.978 ( 2.982 2.982 0.000) 4.218 3.070 ( -1.916 -1.916 0.000) 2.710 3.357 ( 5.846 5.846 0.000) 8.267 3.477 ( 2.310 2.310 0.000) 3.267 4.257 ( 0.567 0.567 0.000) 0.803 4.372 ( -2.606 -2.606 0.000) 3.686 5.436 ( -1.426 -1.426 0.000) 2.017 5.792 ( -13.028 -13.028 0.000) 18.425 5.980 ( -5.429 -5.429 0.000) 7.678 6.229 ( -12.161 -12.161 0.000) 17.198 8.399 ( 9.281 9.281 0.000) 13.125 8.502 ( 5.211 5.211 0.000) 7.370 ======================= Grid point 49 (20/84) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 11.180 9.857 0.000) 14.905 2.212 ( -2.782 9.864 0.000) 10.249 2.287 ( 1.548 1.856 0.000) 2.417 2.371 ( -4.570 0.091 0.000) 4.571 2.630 ( 5.912 -3.085 0.000) 6.669 2.765 ( -7.000 -2.165 0.000) 7.327 3.028 ( 1.300 -0.890 0.000) 1.575 3.044 ( -0.786 -1.415 0.000) 1.619 3.464 ( 4.227 5.160 0.000) 6.671 3.504 ( 0.049 3.833 0.000) 3.834 4.277 ( 1.594 -0.281 0.000) 1.618 4.319 ( -2.574 -1.394 0.000) 2.927 5.454 ( 3.474 -6.484 0.000) 7.356 5.575 ( -8.800 -10.450 0.000) 13.662 5.939 ( 1.349 -8.752 0.000) 8.855 6.030 ( -7.697 -11.026 0.000) 13.447 8.531 ( 4.124 8.458 0.000) 9.410 8.562 ( 0.843 7.153 0.000) 7.203 ======================= Grid point 60 (21/84) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( 8.838 8.838 0.000) 12.498 2.312 ( 0.478 0.478 0.000) 0.677 2.363 ( -0.388 -0.388 0.000) 0.548 2.368 ( 3.176 3.176 0.000) 4.492 2.566 ( -0.331 -0.331 0.000) 0.468 2.665 ( -6.987 -6.987 0.000) 9.881 3.024 ( 0.026 0.026 0.000) 0.036 3.027 ( -0.407 -0.407 0.000) 0.576 3.550 ( 2.933 2.933 0.000) 4.148 3.563 ( 1.559 1.559 0.000) 2.204 4.277 ( 0.359 0.359 0.000) 0.508 4.293 ( -1.167 -1.167 0.000) 1.650 5.377 ( -1.111 -1.111 0.000) 1.571 5.417 ( -5.262 -5.262 0.000) 7.441 5.832 ( -1.914 -1.914 0.000) 2.707 5.867 ( -5.283 -5.283 0.000) 7.471 8.646 ( 3.171 3.171 0.000) 4.485 8.655 ( 2.186 2.186 0.000) 3.091 ======================= Grid point 121 (22/84) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 0.000 0.000 17.892) 17.892 0.353 ( 0.000 0.000 17.892) 17.892 0.707 ( 0.000 0.000 36.668) 36.668 2.171 ( 0.000 0.000 -2.326) 2.326 2.171 ( 0.000 0.000 -2.326) 2.326 2.596 ( 0.000 -0.000 1.847) 1.847 2.596 ( -0.000 -0.000 1.847) 1.847 3.164 ( -0.000 0.000 -1.363) 1.363 3.164 ( 0.000 0.000 -1.363) 1.363 3.366 ( 0.000 0.000 -4.877) 4.877 4.536 ( -0.000 -0.000 -4.089) 4.089 5.206 ( -0.000 0.000 0.868) 0.868 5.948 ( -0.000 -0.000 0.157) 0.157 5.948 ( 0.000 0.000 0.157) 0.157 5.993 ( 0.000 0.000 0.019) 0.019 7.457 ( 0.000 0.000 -0.318) 0.318 7.457 ( -0.000 0.000 -0.318) 0.318 8.322 ( -0.000 -0.000 0.666) 0.666 ======================= Grid point 122 (23/84) ======================= q-point: ( 0.09 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 7.999 0.000 13.505) 15.696 0.571 ( 11.372 0.000 17.685) 21.026 0.951 ( 25.942 0.000 19.825) 32.650 2.181 ( 0.793 0.000 -1.804) 1.970 2.294 ( 10.982 0.000 -2.782) 11.329 2.601 ( 0.519 0.000 1.001) 1.127 2.950 ( 13.201 0.000 -14.679) 19.742 3.136 ( -2.759 0.000 -0.975) 2.927 3.166 ( 0.222 0.000 -1.368) 1.386 3.314 ( -4.646 0.000 -4.972) 6.805 4.535 ( -0.295 0.000 -3.753) 3.765 4.569 ( -17.504 0.000 21.046) 27.374 5.953 ( -2.000 0.000 -0.552) 2.075 5.989 ( 4.099 0.000 0.161) 4.103 6.654 ( 23.554 0.000 -14.419) 27.617 7.416 ( -4.519 0.000 -0.039) 4.519 7.430 ( -2.752 0.000 -0.254) 2.764 8.249 ( -5.265 0.000 2.550) 5.850 ======================= Grid point 123 (24/84) ======================= q-point: ( 0.18 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 12.186 0.000 7.475) 14.296 0.840 ( 16.971 0.000 10.408) 19.908 1.522 ( 28.711 0.000 7.764) 29.742 2.190 ( -0.256 0.000 -0.589) 0.643 2.541 ( 12.697 0.000 -4.922) 13.618 2.616 ( 0.960 0.000 -1.132) 1.484 3.051 ( -1.294 0.000 -3.075) 3.336 3.062 ( -4.524 0.000 0.134) 4.526 3.174 ( 0.858 0.000 -2.797) 2.926 3.234 ( -1.850 0.000 -6.692) 6.943 4.405 ( -3.129 0.000 13.930) 14.278 4.524 ( -0.956 0.000 -3.477) 3.606 5.922 ( -0.799 0.000 0.182) 0.820 6.104 ( 7.503 0.000 0.179) 7.505 6.999 ( 14.469 0.000 -6.449) 15.841 7.268 ( -10.549 0.000 0.519) 10.562 7.351 ( -5.205 0.000 -0.090) 5.206 8.142 ( -5.357 0.000 3.768) 6.550 ======================= Grid point 124 (25/84) ======================= q-point: ( 0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 14.523 0.000 3.483) 14.935 1.209 ( 19.636 0.000 2.756) 19.828 2.002 ( 18.541 0.000 1.054) 18.571 2.151 ( -4.207 0.000 0.090) 4.208 2.642 ( 1.787 0.000 -2.865) 3.377 2.744 ( 7.158 0.000 -7.336) 10.250 2.969 ( -4.717 0.000 1.501) 4.950 2.987 ( -2.192 0.000 2.361) 3.221 3.211 ( 2.379 0.000 -4.990) 5.528 3.240 ( 2.032 0.000 -1.900) 2.782 4.376 ( -0.489 0.000 11.522) 11.532 4.498 ( -1.659 0.000 -1.658) 2.346 5.932 ( 2.064 0.000 0.168) 2.071 6.275 ( 9.718 0.000 0.220) 9.721 6.994 ( -15.301 0.000 0.306) 15.304 7.229 ( -7.196 0.000 0.108) 7.197 7.273 ( 12.155 0.000 -2.995) 12.519 8.044 ( -4.811 0.000 5.292) 7.152 ======================= Grid point 125 (26/84) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 15.601 0.000 1.102) 15.640 1.580 ( 17.620 0.000 -1.604) 17.693 2.017 ( -9.395 0.000 -0.351) 9.401 2.195 ( 1.123 0.000 -4.872) 5.000 2.687 ( 2.731 0.000 -2.500) 3.702 2.847 ( 4.927 0.000 -4.550) 6.706 2.883 ( -3.997 0.000 1.987) 4.464 2.997 ( 1.536 0.000 2.748) 3.148 3.254 ( 2.644 0.000 -3.742) 4.581 3.306 ( 3.591 0.000 -0.836) 3.687 4.375 ( 0.289 0.000 9.993) 9.997 4.461 ( -2.089 0.000 1.281) 2.450 6.008 ( 5.786 0.000 0.006) 5.786 6.477 ( 10.653 0.000 0.280) 10.657 6.679 ( -15.940 0.000 0.536) 15.949 7.072 ( -8.729 0.000 0.266) 8.733 7.494 ( 10.218 0.000 -0.717) 10.244 7.944 ( -5.506 0.000 5.787) 7.988 ======================= Grid point 126 (27/84) ======================= q-point: ( 0.45 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 15.264 0.000 -0.200) 15.265 1.791 ( -13.271 0.000 -0.661) 13.288 1.887 ( 13.536 0.000 -4.208) 14.176 2.106 ( -8.597 0.000 -5.744) 10.339 2.746 ( 3.195 0.000 -0.770) 3.287 2.811 ( -3.460 0.000 1.034) 3.611 2.941 ( 4.097 0.000 -1.985) 4.552 2.998 ( -1.601 0.000 0.626) 1.719 3.318 ( 3.162 0.000 -1.812) 3.645 3.349 ( 0.374 0.000 -1.675) 1.716 4.389 ( 1.137 0.000 7.707) 7.790 4.420 ( -1.965 0.000 4.618) 5.019 6.161 ( 9.757 0.000 0.077) 9.757 6.389 ( -13.360 0.000 0.322) 13.363 6.687 ( 10.582 0.000 0.334) 10.587 6.889 ( -9.867 0.000 0.340) 9.873 7.675 ( 8.319 0.000 2.125) 8.586 7.823 ( -6.829 0.000 4.629) 8.251 ======================= Grid point 133 (28/84) ======================= q-point: ( 0.09 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 7.750 7.750 14.351) 18.057 0.714 ( 13.166 13.166 10.272) 21.265 1.082 ( 16.778 16.778 14.275) 27.691 2.250 ( 3.639 3.639 -3.071) 5.993 2.344 ( 7.483 7.483 -2.080) 10.784 2.550 ( -1.610 -1.610 3.073) 3.825 3.064 ( 1.364 1.364 -8.744) 8.954 3.113 ( 2.076 2.076 -4.892) 5.706 3.189 ( 1.301 1.301 -1.484) 2.364 3.279 ( -3.392 -3.392 -5.519) 7.313 4.473 ( -6.139 -6.139 17.836) 19.837 4.535 ( -0.159 -0.159 -4.079) 4.085 5.710 ( -5.439 -5.439 1.340) 7.808 6.238 ( 5.379 5.379 -1.043) 7.678 6.805 ( 13.433 13.433 -10.283) 21.602 7.321 ( -6.852 -6.852 -0.344) 9.696 7.443 ( -1.674 -1.674 0.303) 2.387 8.212 ( -3.183 -3.183 2.962) 5.388 ======================= Grid point 134 (29/84) ======================= q-point: ( 0.18 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 15.022 5.838 7.436) 17.750 0.905 ( 9.151 16.128 8.619) 20.448 1.555 ( 26.414 4.445 5.405) 27.325 2.292 ( 1.199 7.945 -1.850) 8.246 2.501 ( 3.203 -1.732 -1.929) 4.121 2.603 ( 9.340 0.545 0.330) 9.362 3.001 ( -4.273 -4.616 0.093) 6.291 3.149 ( -2.688 5.643 -3.243) 7.042 3.196 ( -0.564 0.521 -7.428) 7.468 3.226 ( 0.561 0.395 -3.097) 3.172 4.391 ( -2.339 -1.334 13.123) 13.397 4.525 ( -0.923 -0.018 -3.538) 3.657 5.690 ( 1.965 -11.610 1.452) 11.864 6.290 ( 2.084 7.188 -0.995) 7.550 7.086 ( 13.379 8.753 -5.640) 16.953 7.152 ( -9.699 -8.937 -0.183) 13.190 7.352 ( -7.296 -2.470 0.638) 7.729 8.149 ( -2.871 0.924 4.160) 5.138 ======================= Grid point 135 (30/84) ======================= q-point: ( 0.27 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 11.722 16.364 3.541) 20.438 1.188 ( 18.168 -0.906 3.115) 18.456 2.001 ( 16.913 1.262 -0.770) 16.978 2.282 ( -2.639 10.789 0.407) 11.115 2.541 ( 2.507 -5.941 -1.552) 6.632 2.772 ( 4.803 0.774 -3.924) 6.250 2.944 ( -0.212 -2.353 1.330) 2.711 3.062 ( -3.704 5.390 -0.559) 6.564 3.204 ( 0.816 -0.911 -6.146) 6.266 3.257 ( 2.290 1.951 -0.873) 3.132 4.366 ( -0.494 -0.987 10.911) 10.966 4.498 ( -1.738 -0.031 -1.713) 2.440 5.759 ( 4.823 -12.005 1.129) 12.987 6.353 ( 4.517 2.663 -0.711) 5.292 6.896 ( -14.763 -9.351 0.169) 17.476 7.174 ( -9.609 -5.664 0.550) 11.168 7.365 ( 12.852 9.304 -3.197) 16.185 8.098 ( -2.612 5.116 5.316) 7.827 ======================= Grid point 136 (31/84) ======================= q-point: ( 0.36 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 13.487 12.550 1.249) 18.465 1.533 ( 16.102 -2.768 -0.674) 16.352 2.127 ( -4.834 7.335 -3.256) 9.368 2.216 ( -2.683 4.102 -1.701) 5.188 2.616 ( 4.646 -4.989 -1.939) 7.088 2.795 ( -0.763 -3.078 0.369) 3.193 2.967 ( 1.302 4.686 -2.508) 5.472 3.045 ( 1.078 4.011 1.357) 4.369 3.235 ( 2.766 -1.817 -3.430) 4.766 3.313 ( 2.961 0.879 -1.006) 3.249 4.365 ( 0.366 -0.943 9.382) 9.437 4.459 ( -2.225 -0.219 1.232) 2.553 5.879 ( 7.512 -10.668 0.664) 13.064 6.465 ( 6.624 -2.988 -0.369) 7.276 6.591 ( -15.494 -8.640 0.430) 17.745 6.980 ( -9.894 -8.569 0.744) 13.110 7.599 ( 10.852 10.250 -1.162) 14.973 8.035 ( -4.055 8.220 5.363) 10.619 ======================= Grid point 137 (32/84) ======================= q-point: ( 0.45 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 12.843 8.830 -0.263) 15.588 1.759 ( 2.590 -1.023 -1.812) 3.323 2.004 ( -1.672 9.144 -2.251) 9.564 2.114 ( -7.571 1.212 -4.082) 8.686 2.699 ( 3.655 -3.607 -1.119) 5.255 2.760 ( -2.582 -3.375 0.752) 4.316 3.004 ( 2.298 4.330 -2.191) 5.369 3.044 ( -1.359 3.440 -0.301) 3.711 3.308 ( 3.719 -0.746 -1.525) 4.088 3.348 ( 0.046 0.053 -1.490) 1.492 4.381 ( 1.276 -0.730 7.306) 7.453 4.415 ( -2.107 -0.469 4.460) 4.955 6.058 ( 10.698 -9.435 0.381) 14.270 6.298 ( -13.692 -8.727 0.302) 16.239 6.617 ( 8.292 -7.176 0.240) 10.968 6.791 ( -9.335 -9.174 0.627) 13.103 7.789 ( 8.527 10.669 1.479) 13.738 7.934 ( -6.243 10.075 3.953) 12.495 ======================= Grid point 145 (33/84) ======================= q-point: ( 0.18 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 10.273 10.273 6.318) 15.843 1.235 ( 13.003 13.003 6.492) 19.501 1.753 ( 15.909 15.909 0.507) 22.504 2.369 ( 0.871 0.871 -4.323) 4.495 2.576 ( 4.297 4.297 5.294) 8.059 2.659 ( 7.435 7.435 -2.376) 10.779 2.895 ( -5.583 -5.583 1.416) 8.021 3.158 ( -2.297 -2.297 -6.728) 7.471 3.220 ( 0.475 0.475 -4.457) 4.507 3.263 ( 2.345 2.345 -2.052) 3.900 4.362 ( -1.414 -1.414 11.175) 11.353 4.518 ( -0.769 -0.769 -3.153) 3.335 5.553 ( -2.594 -2.594 1.812) 4.091 6.340 ( -0.510 -0.510 -1.131) 1.341 6.933 ( -12.644 -12.644 -0.261) 17.883 7.225 ( -8.921 -8.921 0.629) 12.632 7.336 ( 13.655 13.655 -4.310) 19.786 8.181 ( 2.158 2.158 4.999) 5.857 ======================= Grid point 146 (34/84) ======================= q-point: ( 0.27 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 14.864 5.014 2.911) 15.955 1.441 ( 9.618 17.222 4.132) 20.154 2.080 ( 13.841 7.096 -3.371) 15.915 2.397 ( 2.387 -2.053 -2.718) 4.160 2.573 ( -3.805 10.983 3.284) 12.079 2.770 ( -0.760 -1.165 0.599) 1.515 2.887 ( 7.581 -2.710 -0.205) 8.053 3.127 ( -0.190 0.550 -4.533) 4.570 3.192 ( -2.479 0.088 -2.992) 3.886 3.307 ( 2.019 2.753 -2.186) 4.054 4.342 ( -0.527 -1.327 9.285) 9.394 4.493 ( -1.785 -0.622 -1.503) 2.415 5.565 ( 3.253 -7.016 1.492) 7.876 6.323 ( -0.466 -4.841 -0.787) 4.927 6.660 ( -14.864 -13.942 -0.072) 20.379 7.004 ( -12.412 -11.236 1.054) 16.776 7.613 ( 13.647 14.693 -3.723) 20.396 8.219 ( 1.352 6.609 5.428) 8.658 ======================= Grid point 147 (35/84) ======================= q-point: ( 0.36 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 14.363 2.583 -0.086) 14.594 1.640 ( 10.624 15.511 2.136) 18.921 2.203 ( -0.640 3.177 -4.317) 5.398 2.397 ( -7.220 10.078 0.300) 12.401 2.531 ( 4.511 -3.384 -1.516) 5.839 2.755 ( -1.094 -0.342 1.719) 2.066 3.013 ( 4.090 0.125 -2.714) 4.911 3.125 ( -1.659 2.734 -0.817) 3.301 3.196 ( 4.739 -1.137 -2.356) 5.413 3.345 ( 1.794 2.284 -1.898) 3.470 4.342 ( 0.514 -1.328 7.856) 7.984 4.451 ( -2.444 -0.667 1.235) 2.818 5.668 ( 7.040 -9.862 0.944) 12.154 6.337 ( 0.500 -9.587 -0.513) 9.614 6.364 ( -13.401 -13.670 0.234) 19.144 6.765 ( -11.585 -12.837 0.985) 17.320 7.857 ( 11.102 14.849 -2.136) 18.663 8.223 ( -1.232 10.029 4.755) 11.167 ======================= Grid point 148 (36/84) ======================= q-point: ( 0.45 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( 9.892 3.705 -2.007) 10.752 1.822 ( 5.476 9.944 0.143) 11.353 2.146 ( -2.200 4.575 -2.131) 5.506 2.222 ( -8.592 9.694 1.238) 13.013 2.633 ( 4.741 -2.738 -2.593) 6.058 2.712 ( -3.208 -1.161 -0.368) 3.431 3.061 ( 1.591 0.958 -2.651) 3.237 3.092 ( -1.614 0.825 -1.347) 2.258 3.307 ( 4.982 1.132 -0.937) 5.194 3.362 ( -0.593 1.627 -1.431) 2.246 4.362 ( 1.566 -1.120 6.312) 6.600 4.402 ( -2.387 -0.862 4.079) 4.804 5.840 ( 10.492 -11.792 0.500) 15.792 6.076 ( -13.467 -13.070 0.229) 18.768 6.418 ( 5.632 -12.450 0.144) 13.666 6.561 ( -8.946 -13.521 0.658) 16.226 8.045 ( 7.905 14.181 0.279) 16.238 8.167 ( -4.522 12.563 2.867) 13.656 ======================= Grid point 157 (37/84) ======================= q-point: ( 0.27 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 10.795 10.795 1.800) 15.372 1.723 ( 11.673 11.673 3.895) 16.961 2.261 ( 9.173 9.173 -6.583) 14.547 2.355 ( -0.907 -0.907 -0.657) 1.442 2.672 ( -5.177 -5.177 3.628) 8.171 2.807 ( 6.136 6.136 2.644) 9.072 2.873 ( 2.521 2.521 -2.254) 4.218 3.127 ( 0.433 0.433 -3.372) 3.427 3.185 ( -0.690 -0.690 -2.290) 2.490 3.357 ( 2.261 2.261 -3.135) 4.477 4.321 ( -0.673 -0.673 7.461) 7.522 4.471 ( -1.608 -1.608 -0.378) 2.305 5.487 ( -1.173 -1.173 1.086) 1.983 6.212 ( -5.406 -5.406 -0.301) 7.651 6.368 ( -15.411 -15.411 -0.084) 21.794 6.755 ( -13.528 -13.528 0.923) 19.154 7.900 ( 13.919 13.919 -3.739) 20.036 8.337 ( 4.983 4.983 5.144) 8.724 ======================= Grid point 158 (38/84) ======================= q-point: ( 0.36 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 12.821 7.965 0.229) 15.096 1.921 ( 8.668 12.478 2.498) 15.398 2.279 ( -3.365 3.885 -2.296) 5.629 2.463 ( 7.169 -2.034 -5.268) 9.127 2.533 ( -7.754 1.410 3.033) 8.445 2.810 ( -2.992 5.360 -0.313) 6.146 2.990 ( 5.251 -1.902 -1.084) 5.689 3.110 ( -1.981 -2.268 -0.910) 3.146 3.238 ( 6.004 4.085 -1.841) 7.492 3.395 ( 1.613 2.666 -2.980) 4.312 4.319 ( 0.511 -0.860 6.223) 6.303 4.431 ( -2.403 -1.339 1.650) 3.208 5.510 ( 3.387 -6.045 0.448) 6.944 6.071 ( -14.529 -15.104 -0.089) 20.958 6.140 ( -1.541 -9.959 0.016) 10.078 6.496 ( -12.438 -14.086 0.619) 18.802 8.143 ( 10.612 13.596 -2.726) 17.461 8.404 ( 1.688 8.068 3.931) 9.133 ======================= Grid point 159 (39/84) ======================= q-point: ( 0.45 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 11.265 7.046 -1.194) 13.340 2.016 ( -1.935 9.581 -0.447) 9.784 2.239 ( 2.435 4.082 0.584) 4.789 2.365 ( -8.261 3.579 2.660) 9.387 2.601 ( 6.476 -0.697 -4.842) 8.116 2.722 ( -5.646 1.702 -2.615) 6.451 3.051 ( 1.687 -1.232 -1.320) 2.471 3.078 ( -1.308 -1.514 -0.606) 2.090 3.358 ( 4.972 3.805 -1.253) 6.385 3.411 ( -0.509 3.179 -2.035) 3.809 4.341 ( 1.665 -0.996 5.256) 5.603 4.382 ( -2.453 -1.136 3.764) 4.634 5.619 ( 7.695 -10.346 0.015) 12.894 5.811 ( -11.718 -13.461 -0.110) 17.847 6.160 ( 3.714 -12.927 0.154) 13.451 6.284 ( -8.774 -14.112 0.339) 16.621 8.312 ( 6.527 12.481 -0.690) 14.102 8.399 ( -2.317 10.600 1.797) 10.998 ======================= Grid point 169 (40/84) ======================= q-point: ( 0.36 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 11.022 11.022 -0.237) 15.589 2.128 ( 8.524 8.524 2.154) 12.246 2.321 ( -0.591 -0.591 -0.081) 0.840 2.429 ( -1.001 -1.001 -4.592) 4.805 2.516 ( -1.573 -1.573 -1.528) 2.699 2.845 ( -3.627 -3.627 -3.498) 6.209 2.996 ( 3.023 3.023 1.867) 4.665 3.073 ( -1.329 -1.329 0.292) 1.902 3.340 ( 6.082 6.082 -1.658) 8.760 3.447 ( 2.537 2.537 -3.093) 4.737 4.312 ( 0.169 0.169 5.208) 5.213 4.398 ( -1.953 -1.953 2.644) 3.823 5.433 ( -1.765 -1.765 -0.285) 2.513 5.788 ( -13.207 -13.207 -0.386) 18.682 5.983 ( -5.422 -5.422 0.226) 7.671 6.231 ( -12.323 -12.323 0.209) 17.429 8.374 ( 9.708 9.708 -2.411) 13.939 8.528 ( 4.337 4.337 2.549) 6.642 ======================= Grid point 170 (41/84) ======================= q-point: ( 0.45 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 10.851 9.772 -1.094) 14.643 2.208 ( -5.088 9.939 -0.709) 11.188 2.286 ( 2.920 1.030 0.031) 3.097 2.375 ( -4.644 -1.412 0.370) 4.868 2.571 ( 6.930 -3.281 -5.417) 9.388 2.724 ( -7.701 -2.711 -4.015) 9.098 3.041 ( 1.259 0.418 1.355) 1.896 3.057 ( -0.566 -0.473 1.330) 1.520 3.448 ( 4.066 5.075 -1.660) 6.711 3.482 ( 0.496 3.868 -2.309) 4.532 4.326 ( 1.243 -0.462 4.640) 4.825 4.358 ( -1.984 -1.228 3.822) 4.478 5.447 ( 3.370 -6.853 -0.735) 7.673 5.568 ( -8.918 -10.773 -0.702) 14.003 5.941 ( 1.264 -8.814 0.114) 8.905 6.031 ( -7.717 -11.153 0.029) 13.562 8.519 ( 4.982 8.376 -1.153) 9.814 8.570 ( -0.179 6.583 0.694) 6.622 ======================= Grid point 181 (42/84) ======================= q-point: ( 0.45 0.45 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 8.648 8.648 -1.479) 12.319 2.293 ( 0.065 0.065 -1.867) 1.869 2.345 ( -0.416 -0.416 -1.913) 2.001 2.379 ( 2.973 2.973 1.137) 4.356 2.493 ( -0.406 -0.406 -6.993) 7.017 2.616 ( -7.536 -7.536 -4.434) 11.543 3.052 ( 0.381 0.381 2.810) 2.861 3.055 ( 0.038 0.038 2.756) 2.757 3.533 ( 2.878 2.878 -1.709) 4.414 3.544 ( 1.762 1.762 -1.960) 3.170 4.324 ( 0.269 0.269 4.429) 4.445 4.336 ( -0.958 -0.958 4.171) 4.385 5.364 ( -1.253 -1.253 -1.267) 2.179 5.405 ( -5.437 -5.437 -1.225) 7.786 5.832 ( -1.999 -1.999 -0.054) 2.827 5.865 ( -5.307 -5.307 -0.125) 7.506 8.635 ( 3.402 3.402 -1.014) 4.917 8.652 ( 1.717 1.717 -0.328) 2.450 ======================= Grid point 242 (43/84) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( -0.000 0.000 13.557) 13.557 0.655 ( -0.000 0.000 13.557) 13.557 1.357 ( 0.000 0.000 31.569) 31.569 2.113 ( 0.000 0.000 -3.575) 3.575 2.113 ( -0.000 -0.000 -3.575) 3.575 2.641 ( 0.000 -0.000 2.707) 2.707 2.641 ( 0.000 0.000 2.707) 2.707 3.131 ( 0.000 0.000 -2.009) 2.009 3.131 ( 0.000 -0.000 -2.009) 2.009 3.221 ( -0.000 0.000 -10.340) 10.340 4.449 ( 0.000 0.000 -4.474) 4.474 5.225 ( 0.000 0.000 0.940) 0.940 5.951 ( -0.000 0.000 0.197) 0.197 5.951 ( -0.000 0.000 0.197) 0.197 5.993 ( -0.000 0.000 0.024) 0.024 7.450 ( 0.000 0.000 -0.397) 0.397 7.450 ( 0.000 0.000 -0.397) 0.397 8.337 ( 0.000 0.000 0.807) 0.807 ======================= Grid point 243 (44/84) ======================= q-point: ( 0.09 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 3.626 0.000 11.972) 12.509 0.870 ( 15.231 0.000 13.729) 20.505 1.380 ( 6.156 0.000 22.570) 23.394 2.133 ( 1.909 0.000 -2.983) 3.542 2.219 ( 9.346 0.000 -4.420) 10.338 2.628 ( -1.371 0.000 1.653) 2.147 2.806 ( 11.839 0.000 -1.728) 11.964 3.112 ( -1.778 0.000 -1.392) 2.258 3.134 ( 0.240 0.000 -1.842) 1.857 3.185 ( -3.224 0.000 -8.802) 9.374 4.444 ( -0.446 0.000 -4.957) 4.977 4.868 ( -18.035 0.000 10.716) 20.978 5.944 ( -1.005 0.000 -0.385) 1.076 5.992 ( 4.110 0.000 0.202) 4.115 6.438 ( 26.620 0.000 -8.036) 27.806 7.414 ( -4.014 0.000 -0.105) 4.015 7.424 ( -2.611 0.000 -0.317) 2.630 8.295 ( -3.547 0.000 2.119) 4.132 ======================= Grid point 244 (45/84) ======================= q-point: ( 0.18 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 7.534 0.000 8.217) 11.149 1.097 ( 9.594 0.000 15.877) 18.551 1.663 ( 18.990 0.000 5.080) 19.658 2.172 ( 1.365 0.000 -1.314) 1.895 2.422 ( 10.419 0.000 -6.499) 12.280 2.593 ( -1.816 0.000 -1.078) 2.112 2.995 ( 6.979 0.000 -2.645) 7.463 3.065 ( -2.992 0.000 0.087) 2.994 3.088 ( -3.962 0.000 -2.896) 4.908 3.175 ( 2.192 0.000 -2.138) 3.062 4.437 ( -0.000 0.000 -4.993) 4.993 4.655 ( -5.295 0.000 10.933) 12.148 5.926 ( -0.487 0.000 0.271) 0.557 6.108 ( 7.536 0.000 0.224) 7.540 6.869 ( 18.176 0.000 -6.404) 19.271 7.276 ( -10.147 0.000 0.349) 10.153 7.349 ( -4.981 0.000 -0.112) 4.982 8.224 ( -3.337 0.000 4.350) 5.482 ======================= Grid point 245 (46/84) ======================= q-point: ( 0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 11.138 0.000 4.285) 11.934 1.314 ( 12.649 0.000 8.617) 15.306 1.975 ( 10.674 0.000 -4.953) 11.767 2.153 ( -4.092 0.000 0.065) 4.093 2.581 ( 1.151 0.000 -3.200) 3.401 2.610 ( 8.693 0.000 -5.873) 10.491 2.998 ( -3.704 0.000 1.400) 3.959 3.040 ( -0.219 0.000 3.512) 3.519 3.101 ( 4.214 0.000 -4.720) 6.327 3.231 ( 3.070 0.000 -0.580) 3.124 4.450 ( 1.255 0.000 -2.789) 3.059 4.599 ( -1.376 0.000 10.198) 10.290 5.936 ( 1.813 0.000 0.216) 1.826 6.280 ( 9.779 0.000 0.275) 9.783 7.004 ( -14.199 0.000 0.812) 14.222 7.206 ( 13.931 0.000 -3.673) 14.407 7.231 ( -6.978 0.000 0.134) 6.980 8.161 ( -3.459 0.000 6.316) 7.201 ======================= Grid point 246 (47/84) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 13.534 0.000 1.402) 13.606 1.573 ( 13.081 0.000 1.538) 13.171 2.009 ( -10.082 0.000 -0.445) 10.092 2.061 ( -1.020 0.000 -8.910) 8.969 2.638 ( 4.266 0.000 -2.356) 4.873 2.771 ( 7.674 0.000 -3.163) 8.300 2.920 ( -4.295 0.000 1.690) 4.616 3.043 ( -0.581 0.000 1.979) 2.062 3.194 ( 5.226 0.000 -1.995) 5.594 3.284 ( 2.242 0.000 -1.479) 2.686 4.482 ( 1.854 0.000 1.172) 2.193 4.578 ( -1.086 0.000 9.687) 9.748 6.008 ( 5.691 0.000 -0.044) 5.692 6.484 ( 10.725 0.000 0.349) 10.731 6.693 ( -16.103 0.000 0.888) 16.127 7.078 ( -8.591 0.000 0.331) 8.597 7.480 ( 13.294 0.000 -0.709) 13.312 8.073 ( -5.837 0.000 6.910) 9.045 ======================= Grid point 247 (48/84) ======================= q-point: ( 0.45 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 14.256 0.000 -0.253) 14.258 1.776 ( -13.207 0.000 -0.830) 13.233 1.808 ( 10.511 0.000 -3.440) 11.060 1.978 ( -6.748 0.000 -7.063) 9.768 2.732 ( 5.052 0.000 -0.582) 5.085 2.830 ( -4.832 0.000 0.913) 4.918 2.906 ( 5.963 0.000 -1.554) 6.162 3.001 ( -3.642 0.000 -0.214) 3.648 3.282 ( 3.182 0.000 -1.804) 3.658 3.311 ( 0.163 0.000 -2.150) 2.156 4.519 ( 1.825 0.000 5.313) 5.617 4.552 ( -1.550 0.000 8.283) 8.426 6.162 ( 9.997 0.000 0.038) 9.997 6.397 ( -13.752 0.000 0.468) 13.760 6.695 ( 10.624 0.000 0.415) 10.633 6.896 ( -9.832 0.000 0.423) 9.841 7.724 ( 11.522 0.000 2.713) 11.837 7.927 ( -8.988 0.000 5.597) 10.589 ======================= Grid point 254 (49/84) ======================= q-point: ( 0.09 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 7.426 7.426 12.724) 16.499 0.930 ( 11.106 11.106 11.194) 19.287 1.391 ( 4.387 4.387 16.095) 17.250 2.177 ( 2.847 2.847 -4.285) 5.880 2.293 ( 7.698 7.698 -2.751) 11.229 2.622 ( -0.305 -0.305 4.123) 4.146 2.897 ( 6.745 6.745 -4.959) 10.751 3.089 ( -1.857 -1.857 -1.021) 2.818 3.151 ( 1.085 1.085 -2.359) 2.814 3.156 ( -2.498 -2.498 -7.365) 8.168 4.441 ( -0.293 -0.293 -5.271) 5.287 4.758 ( -8.192 -8.192 11.462) 16.297 5.740 ( -4.874 -4.874 1.662) 7.091 6.215 ( 4.966 4.966 -1.311) 7.144 6.620 ( 17.217 17.217 -8.160) 25.680 7.314 ( -6.860 -6.860 -0.431) 9.712 7.449 ( -1.185 -1.185 0.287) 1.700 8.272 ( -1.884 -1.884 3.006) 4.017 ======================= Grid point 255 (50/84) ======================= q-point: ( 0.18 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 7.781 12.981 8.415) 17.316 1.123 ( 7.015 6.257 13.658) 16.580 1.642 ( 18.182 -0.423 2.226) 18.323 2.240 ( 3.464 3.703 -3.485) 6.152 2.450 ( 6.125 5.380 -2.703) 8.589 2.625 ( 1.410 2.601 1.724) 3.425 2.999 ( 2.201 -1.432 -0.987) 2.806 3.048 ( -1.209 -1.259 -4.428) 4.759 3.103 ( -1.980 2.027 -2.036) 3.489 3.184 ( 2.123 0.923 -2.605) 3.485 4.438 ( 0.145 0.038 -5.002) 5.004 4.631 ( -4.225 -2.278 10.739) 11.763 5.723 ( 1.810 -10.597 1.801) 10.901 6.268 ( 2.394 6.348 -1.238) 6.896 6.969 ( 16.808 10.109 -5.918) 20.487 7.148 ( -10.087 -9.699 -0.282) 13.997 7.365 ( -7.089 -1.847 0.643) 7.354 8.240 ( -1.177 1.775 4.848) 5.295 ======================= Grid point 256 (51/84) ======================= q-point: ( 0.27 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 9.529 16.122 4.030) 19.156 1.295 ( 11.295 -0.644 8.330) 14.050 1.947 ( 10.537 -0.865 -5.542) 11.937 2.278 ( -1.126 8.497 -1.053) 8.636 2.505 ( 1.619 -1.289 -1.995) 2.874 2.702 ( 5.435 4.598 -2.790) 7.647 2.981 ( -1.889 -1.989 2.328) 3.598 3.058 ( 0.757 0.718 0.485) 1.151 3.102 ( 2.066 0.857 -3.872) 4.472 3.233 ( 2.730 0.354 -1.816) 3.298 4.450 ( 1.146 0.047 -2.635) 2.874 4.580 ( -1.480 -1.906 9.827) 10.119 5.785 ( 4.271 -10.981 1.391) 11.864 6.338 ( 4.924 1.839 -0.829) 5.322 6.900 ( -14.332 -9.842 0.267) 17.388 7.187 ( -8.589 -4.455 0.742) 9.704 7.295 ( 14.097 8.491 -3.737) 16.875 8.216 ( -1.774 5.198 6.327) 8.378 ======================= Grid point 257 (52/84) ======================= q-point: ( 0.36 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 11.333 13.112 1.860) 17.431 1.537 ( 12.242 -1.943 1.612) 12.500 2.031 ( -1.295 1.620 -6.952) 7.255 2.179 ( -7.743 10.853 -1.685) 13.438 2.575 ( 5.130 -4.498 -2.192) 7.166 2.798 ( 3.293 0.930 -0.003) 3.422 2.935 ( -1.877 1.603 -0.681) 2.561 3.067 ( -0.703 2.007 0.771) 2.263 3.181 ( 5.536 -1.148 -1.664) 5.894 3.284 ( 2.267 0.079 -2.022) 3.039 4.479 ( 1.615 -0.326 1.310) 2.105 4.559 ( -0.954 -1.894 9.127) 9.370 5.894 ( 7.021 -9.803 0.757) 12.081 6.459 ( 7.140 -3.609 -0.238) 8.004 6.600 ( -15.421 -9.049 0.448) 17.886 6.997 ( -9.881 -7.866 0.941) 12.665 7.575 ( 13.631 9.273 -1.249) 16.533 8.154 ( -4.802 7.515 6.427) 10.993 ======================= Grid point 258 (53/84) ======================= q-point: ( 0.45 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 11.193 8.551 -0.200) 14.087 1.719 ( 3.136 -0.746 -2.076) 3.834 1.954 ( -2.800 8.227 -2.885) 9.157 2.027 ( -7.075 6.594 -4.237) 10.559 2.683 ( 5.547 -4.129 -0.518) 6.934 2.782 ( -4.099 -3.443 1.471) 5.552 2.959 ( 3.508 3.398 -2.399) 5.441 3.028 ( -3.046 2.046 -1.156) 3.847 3.277 ( 3.561 -0.244 -1.587) 3.906 3.311 ( 0.095 0.123 -2.218) 2.224 4.510 ( 1.524 -0.847 5.209) 5.493 4.537 ( -1.239 -1.436 7.845) 8.071 6.065 ( 10.529 -8.992 0.391) 13.852 6.305 ( -13.744 -8.788 0.409) 16.318 6.622 ( 8.826 -7.317 0.312) 11.469 6.805 ( -9.638 -8.813 0.779) 13.083 7.824 ( 11.583 9.393 1.927) 15.037 8.023 ( -8.535 8.871 4.817) 13.219 ======================= Grid point 266 (54/84) ======================= q-point: ( 0.18 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 6.732 6.732 10.748) 14.359 1.383 ( 11.421 11.421 8.259) 18.141 1.725 ( 10.556 10.556 -4.318) 15.541 2.285 ( 2.149 2.149 -4.416) 5.361 2.614 ( 7.693 7.693 -1.865) 11.038 2.684 ( 3.783 3.783 5.825) 7.909 2.933 ( -3.907 -3.907 2.555) 6.087 3.028 ( -0.440 -0.440 -5.447) 5.482 3.142 ( 0.879 0.879 -4.063) 4.249 3.210 ( 1.707 1.707 -3.436) 4.200 4.441 ( 0.332 0.332 -4.271) 4.296 4.577 ( -2.890 -2.890 9.890) 10.702 5.594 ( -2.666 -2.666 2.241) 4.386 6.315 ( -0.209 -0.209 -1.419) 1.449 6.927 ( -12.535 -12.535 -0.329) 17.730 7.218 ( 7.699 7.699 -3.153) 11.336 7.264 ( -1.935 -1.935 -1.041) 2.927 8.291 ( 3.059 3.059 5.883) 7.303 ======================= Grid point 267 (55/84) ======================= q-point: ( 0.27 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 10.940 3.776 6.275) 13.165 1.535 ( 6.688 17.907 5.163) 19.800 1.973 ( 10.763 3.908 -7.771) 13.838 2.342 ( 3.584 -0.488 -2.945) 4.664 2.628 ( -5.047 11.206 1.906) 12.436 2.779 ( 3.325 3.126 0.813) 4.636 2.915 ( 2.548 -4.505 3.218) 6.094 3.052 ( 3.478 -0.350 -2.456) 4.272 3.131 ( -1.555 0.897 -3.534) 3.964 3.247 ( 2.074 1.094 -3.961) 4.603 4.452 ( 0.748 0.052 -1.674) 1.835 4.531 ( -1.622 -2.809 8.479) 9.079 5.599 ( 2.673 -7.139 1.851) 7.845 6.305 ( -0.009 -4.411 -0.952) 4.513 6.659 ( -14.617 -14.045 -0.110) 20.271 7.028 ( -12.362 -11.155 1.318) 16.703 7.531 ( 14.917 14.231 -4.415) 21.084 8.339 ( 1.317 6.635 6.426) 9.330 ======================= Grid point 268 (56/84) ======================= q-point: ( 0.36 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( 11.088 2.732 1.904) 11.577 1.688 ( 8.641 16.523 2.637) 18.832 2.084 ( 1.133 4.076 -7.693) 8.780 2.395 ( -1.990 7.003 -0.469) 7.295 2.515 ( -1.681 1.143 -0.404) 2.072 2.793 ( -2.011 -1.076 2.552) 3.423 2.965 ( 1.985 1.015 -2.212) 3.141 3.098 ( -1.713 0.383 -1.912) 2.595 3.165 ( 7.045 0.316 -0.580) 7.076 3.292 ( 2.317 0.796 -3.512) 4.282 4.468 ( 0.921 -0.814 2.314) 2.620 4.511 ( -0.562 -2.575 7.100) 7.573 5.689 ( 6.416 -10.051 1.160) 11.980 6.329 ( 1.410 -9.201 -0.301) 9.313 6.366 ( -13.632 -13.970 -0.007) 19.519 6.787 ( -11.801 -13.022 1.221) 17.616 7.811 ( 13.455 13.772 -2.477) 19.412 8.328 ( -2.684 9.299 5.681) 11.223 ======================= Grid point 269 (57/84) ======================= q-point: ( 0.45 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( 8.436 4.103 -1.346) 9.477 1.815 ( 1.524 9.581 -0.906) 9.743 2.098 ( 3.393 8.323 -2.526) 9.337 2.243 ( -9.523 12.494 0.839) 15.732 2.594 ( 6.058 -4.718 -1.373) 7.800 2.712 ( -5.593 -3.531 0.577) 6.640 3.007 ( 2.446 1.385 -2.753) 3.935 3.057 ( -2.452 0.657 -2.068) 3.275 3.284 ( 4.231 1.133 -1.413) 4.602 3.322 ( 0.192 1.135 -2.603) 2.846 4.486 ( 0.876 -1.553 5.257) 5.551 4.501 ( -0.599 -2.042 6.414) 6.758 5.851 ( 10.076 -12.004 0.575) 15.683 6.081 ( -13.257 -13.285 0.255) 18.770 6.421 ( 6.247 -12.490 0.220) 13.967 6.576 ( -9.452 -13.771 0.839) 16.723 8.052 ( 10.898 12.840 0.438) 16.847 8.231 ( -7.167 11.341 3.497) 13.864 ======================= Grid point 278 (58/84) ======================= q-point: ( 0.27 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 8.828 8.828 3.909) 13.082 1.814 ( 10.439 10.439 5.213) 15.656 2.100 ( 7.609 7.609 -9.793) 14.550 2.335 ( 0.365 0.365 -1.370) 1.464 2.756 ( -4.831 -4.831 4.322) 8.085 2.821 ( 1.782 1.782 -1.931) 3.175 2.879 ( 5.343 5.343 4.846) 8.977 3.078 ( 3.328 3.328 -1.558) 4.957 3.122 ( -1.216 -1.216 -4.359) 4.686 3.275 ( 1.678 1.678 -5.377) 5.877 4.449 ( -0.442 -0.442 2.071) 2.163 4.486 ( -1.326 -1.326 5.002) 5.342 5.512 ( -1.877 -1.877 1.344) 2.975 6.205 ( -4.882 -4.882 -0.375) 6.915 6.366 ( -15.382 -15.382 -0.107) 21.754 6.776 ( -13.843 -13.843 1.122) 19.609 7.817 ( 14.415 14.415 -4.484) 20.873 8.451 ( 4.213 4.213 6.100) 8.526 ======================= Grid point 279 (59/84) ======================= q-point: ( 0.36 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 10.762 7.537 1.332) 13.206 1.978 ( 6.334 12.463 3.192) 14.340 2.189 ( 1.276 5.985 -6.816) 9.160 2.384 ( 4.972 -3.359 -2.410) 6.466 2.608 ( -8.779 0.991 4.195) 9.780 2.784 ( -4.647 0.865 -1.894) 5.093 2.985 ( 3.226 1.927 0.699) 3.822 3.086 ( -0.880 -0.856 -1.390) 1.855 3.202 ( 7.243 3.375 -1.717) 8.173 3.317 ( 2.604 1.810 -5.031) 5.947 4.442 ( 0.027 -1.691 5.395) 5.654 4.475 ( -0.285 -1.064 3.173) 3.359 5.520 ( 2.711 -6.869 0.556) 7.406 6.069 ( -14.574 -15.354 -0.121) 21.170 6.140 ( -1.315 -9.540 0.034) 9.631 6.509 ( -12.783 -14.625 0.756) 19.439 8.083 ( 12.413 13.366 -3.261) 18.530 8.491 ( -0.235 6.862 4.703) 8.322 ======================= Grid point 280 (60/84) ======================= q-point: ( 0.45 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 9.785 7.372 -1.001) 12.292 1.996 ( -5.119 8.981 -1.742) 10.483 2.258 ( 7.176 5.965 1.369) 9.431 2.427 ( -9.300 3.513 3.538) 10.552 2.509 ( 7.337 -2.961 -4.193) 8.955 2.659 ( -7.495 -1.222 -3.576) 8.394 3.028 ( 1.851 1.439 -0.989) 2.544 3.064 ( -1.622 0.591 -0.786) 1.897 3.325 ( 4.290 3.073 -2.037) 5.656 3.357 ( 0.771 2.552 -3.296) 4.239 4.451 ( 0.770 -1.817 5.578) 5.917 4.466 ( -0.653 -1.499 4.590) 4.872 5.619 ( 7.383 -11.143 0.009) 13.366 5.808 ( -11.696 -14.025 -0.159) 18.262 6.164 ( 3.865 -12.915 0.213) 13.483 6.292 ( -9.042 -14.529 0.428) 17.119 8.297 ( 9.244 11.615 -0.784) 14.865 8.439 ( -5.062 9.361 2.197) 10.866 ======================= Grid point 290 (61/84) ======================= q-point: ( 0.36 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.810 ( 9.945 9.945 0.223) 14.066 2.179 ( 7.533 7.533 3.006) 11.069 2.285 ( 1.940 1.940 -8.535) 8.965 2.317 ( -0.926 -0.926 -0.378) 1.363 2.535 ( -6.255 -6.255 2.305) 9.141 2.761 ( -4.225 -4.225 -4.925) 7.743 3.047 ( 2.831 2.831 3.451) 5.285 3.080 ( 0.462 0.462 0.470) 0.805 3.299 ( 6.091 6.091 -2.496) 8.968 3.367 ( 3.291 3.291 -5.055) 6.871 4.420 ( -0.400 -0.400 5.436) 5.465 4.458 ( -0.802 -0.802 3.259) 3.451 5.426 ( -2.527 -2.527 -0.353) 3.591 5.780 ( -13.609 -13.609 -0.483) 19.252 5.988 ( -5.405 -5.405 0.278) 7.648 6.236 ( -12.686 -12.686 0.244) 17.943 8.321 ( 10.629 10.629 -2.910) 15.311 8.585 ( 2.456 2.456 3.075) 4.639 ======================= Grid point 291 (62/84) ======================= q-point: ( 0.45 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 9.625 9.201 -1.411) 13.390 2.174 ( -7.019 8.876 -2.931) 11.689 2.294 ( 3.654 -1.228 0.705) 3.919 2.382 ( -3.802 -4.425 0.254) 5.840 2.471 ( 6.700 -3.103 -4.111) 8.451 2.635 ( -8.000 -2.834 -4.738) 9.720 3.076 ( 0.966 2.969 2.232) 3.838 3.090 ( -0.149 1.797 2.031) 2.716 3.405 ( 3.675 4.896 -2.660) 6.675 3.424 ( 1.599 4.102 -3.528) 5.642 4.424 ( 0.694 -0.855 5.050) 5.168 4.441 ( -0.938 -1.057 4.314) 4.540 5.430 ( 3.132 -7.685 -0.917) 8.349 5.552 ( -9.183 -11.496 -0.878) 14.739 5.943 ( 1.072 -8.960 0.142) 9.025 6.031 ( -7.753 -11.441 0.027) 13.821 8.493 ( 6.849 8.172 -1.381) 10.752 8.585 ( -2.390 5.330 0.858) 5.904 ======================= Grid point 302 (63/84) ======================= q-point: ( 0.45 0.45 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( 7.877 7.877 -2.740) 11.472 2.253 ( -0.901 -0.901 -2.117) 2.470 2.288 ( -0.777 -0.777 -4.333) 4.470 2.347 ( -1.892 -1.892 -6.987) 7.482 2.405 ( 2.662 2.662 1.407) 4.020 2.537 ( -6.729 -6.729 -3.171) 10.031 3.117 ( 0.992 0.992 3.706) 3.963 3.119 ( 0.856 0.856 3.632) 3.829 3.490 ( 2.869 2.869 -2.605) 4.822 3.496 ( 2.293 2.293 -2.894) 4.346 4.417 ( 0.081 0.081 4.774) 4.775 4.424 ( -0.632 -0.632 4.530) 4.618 5.335 ( -1.578 -1.578 -1.587) 2.738 5.377 ( -5.836 -5.836 -1.534) 8.395 5.831 ( -2.189 -2.189 -0.068) 3.096 5.862 ( -5.354 -5.354 -0.162) 7.573 8.613 ( 3.895 3.895 -1.228) 5.644 8.644 ( 0.689 0.689 -0.391) 1.050 ======================= Grid point 363 (64/84) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 0.000 0.000 5.343) 5.343 0.839 ( 0.000 0.000 5.343) 5.343 1.833 ( 0.000 0.000 15.973) 15.973 2.056 ( 0.000 0.000 -1.926) 1.926 2.056 ( 0.000 0.000 -1.926) 1.926 2.684 ( 0.000 0.000 1.406) 1.406 2.684 ( 0.000 0.000 1.406) 1.406 3.018 ( -0.000 0.000 -8.626) 8.626 3.099 ( 0.000 0.000 -1.074) 1.074 3.099 ( 0.000 0.000 -1.074) 1.074 4.388 ( 0.000 0.000 -1.740) 1.740 5.238 ( 0.000 0.000 0.386) 0.386 5.954 ( 0.000 0.000 0.088) 0.088 5.954 ( 0.000 0.000 0.088) 0.088 5.994 ( 0.000 -0.000 0.011) 0.011 7.444 ( -0.000 -0.000 -0.177) 0.177 7.444 ( 0.000 -0.000 -0.177) 0.177 8.348 ( -0.000 0.000 0.352) 0.352 ======================= Grid point 364 (65/84) ======================= q-point: ( 0.09 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 1.751 0.000 4.831) 5.138 1.063 ( 18.739 0.000 5.840) 19.628 1.699 ( -7.731 0.000 9.133) 11.966 2.085 ( 2.795 0.000 -1.651) 3.246 2.166 ( 7.870 0.000 -0.739) 7.905 2.654 ( -2.936 0.000 0.884) 3.066 2.835 ( 11.117 0.000 3.821) 11.756 3.004 ( -0.014 0.000 -8.954) 8.954 3.091 ( -0.806 0.000 -0.708) 1.073 3.106 ( 0.533 0.000 -0.922) 1.066 4.373 ( -1.232 0.000 -2.157) 2.484 4.994 ( -14.858 0.000 3.188) 15.196 5.939 ( -0.491 0.000 -0.091) 0.499 5.995 ( 4.118 0.000 0.090) 4.119 6.343 ( 24.181 0.000 -2.393) 24.299 7.412 ( -3.665 0.000 -0.057) 3.665 7.419 ( -2.497 0.000 -0.141) 2.501 8.324 ( -2.051 0.000 0.845) 2.218 ======================= Grid point 365 (66/84) ======================= q-point: ( 0.18 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 4.712 0.000 3.499) 5.869 1.394 ( 10.744 0.000 14.131) 17.752 1.652 ( 5.157 0.000 -6.174) 8.044 2.149 ( 2.966 0.000 -0.847) 3.084 2.340 ( 9.820 0.000 -1.902) 10.003 2.579 ( -4.114 0.000 -0.349) 4.129 2.958 ( 3.172 0.000 -1.032) 3.335 3.065 ( -1.831 0.000 0.013) 1.831 3.083 ( 4.201 0.000 1.420) 4.434 3.130 ( 3.436 0.000 -2.394) 4.188 4.360 ( 0.531 0.000 -2.503) 2.559 4.795 ( -5.724 0.000 3.761) 6.849 5.930 ( -0.289 0.000 0.133) 0.318 6.112 ( 7.562 0.000 0.100) 7.563 6.783 ( 20.142 0.000 -2.445) 20.290 7.281 ( -10.009 0.000 0.111) 10.009 7.347 ( -4.801 0.000 -0.050) 4.801 8.286 ( -1.611 0.000 1.859) 2.460 ======================= Grid point 366 (67/84) ======================= q-point: ( 0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 8.589 0.000 1.910) 8.799 1.515 ( 5.230 0.000 11.250) 12.406 1.816 ( 7.235 0.000 -10.366) 12.641 2.153 ( -3.773 0.000 0.002) 3.773 2.535 ( 0.767 0.000 -1.363) 1.564 2.542 ( 10.376 0.000 -1.568) 10.494 3.017 ( -3.127 0.000 0.525) 3.171 3.043 ( 4.584 0.000 -1.476) 4.816 3.115 ( 1.591 0.000 3.654) 3.985 3.207 ( 2.702 0.000 -1.798) 3.246 4.404 ( 3.825 0.000 -1.551) 4.127 4.733 ( -1.507 0.000 3.664) 3.962 5.939 ( 1.589 0.000 0.096) 1.592 6.284 ( 9.827 0.000 0.122) 9.828 7.023 ( -14.565 0.000 0.904) 14.593 7.149 ( 16.523 0.000 -1.989) 16.642 7.233 ( -6.804 0.000 0.060) 6.804 8.252 ( -2.407 0.000 2.731) 3.640 ======================= Grid point 367 (68/84) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 11.850 0.000 0.636) 11.867 1.638 ( 7.066 0.000 4.408) 8.328 1.893 ( 0.951 0.000 -7.393) 7.454 2.002 ( -10.645 0.000 -0.202) 10.647 2.606 ( 5.509 0.000 -0.930) 5.587 2.733 ( 8.900 0.000 -0.874) 8.943 2.942 ( -4.487 0.000 0.623) 4.531 3.061 ( -1.883 0.000 0.030) 1.883 3.196 ( 4.665 0.000 2.019) 5.084 3.246 ( 1.842 0.000 -2.518) 3.119 4.496 ( 5.167 0.000 0.377) 5.181 4.709 ( -1.411 0.000 3.694) 3.954 6.007 ( 5.576 0.000 -0.038) 5.576 6.489 ( 10.783 0.000 0.155) 10.784 6.708 ( -16.368 0.000 0.493) 16.375 7.082 ( -8.481 0.000 0.147) 8.482 7.470 ( 15.776 0.000 -0.270) 15.779 8.172 ( -6.080 0.000 2.988) 6.775 ======================= Grid point 368 (69/84) ======================= q-point: ( 0.45 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 13.439 0.000 -0.114) 13.439 1.764 ( -13.153 0.000 -0.371) 13.158 1.774 ( 6.221 0.000 -0.287) 6.227 1.868 ( -3.218 0.000 -3.841) 5.010 2.725 ( 6.237 0.000 -0.202) 6.240 2.842 ( -5.628 0.000 0.350) 5.638 2.886 ( 6.665 0.000 -0.503) 6.684 2.996 ( -4.531 0.000 -0.189) 4.534 3.259 ( 2.024 0.000 -0.499) 2.084 3.276 ( 0.486 0.000 -1.288) 1.377 4.594 ( 4.515 0.000 2.235) 5.038 4.668 ( -2.918 0.000 3.364) 4.453 6.163 ( 10.231 0.000 -0.005) 10.231 6.404 ( -14.179 0.000 0.232) 14.181 6.701 ( 10.659 0.000 0.184) 10.660 6.902 ( -9.805 0.000 0.188) 9.807 7.764 ( 13.960 0.000 1.221) 14.013 8.008 ( -10.595 0.000 2.439) 10.872 ======================= Grid point 375 (70/84) ======================= q-point: ( 0.09 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 8.966 8.966 5.553) 13.842 1.091 ( 10.324 10.324 4.919) 15.406 1.608 ( -5.903 -5.903 5.830) 10.183 2.109 ( 2.412 2.412 -2.277) 4.101 2.265 ( 7.932 7.932 -0.175) 11.220 2.686 ( 0.637 0.637 2.135) 2.317 2.880 ( 4.994 4.994 2.718) 7.568 2.991 ( -0.173 -0.173 -7.637) 7.641 3.091 ( -0.428 -0.428 -0.424) 0.739 3.112 ( 0.742 0.742 -1.380) 1.734 4.363 ( -0.744 -0.744 -2.420) 2.639 4.899 ( -7.630 -7.630 3.696) 11.405 5.764 ( -4.427 -4.427 0.736) 6.303 6.195 ( 4.631 4.631 -0.587) 6.575 6.516 ( 17.637 17.637 -2.784) 25.097 7.307 ( -6.868 -6.868 -0.193) 9.715 7.452 ( -0.828 -0.828 0.110) 1.176 8.314 ( -0.690 -0.690 1.239) 1.577 ======================= Grid point 376 (71/84) ======================= q-point: ( 0.18 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 3.905 17.064 3.764) 17.906 1.385 ( 8.150 -0.190 13.238) 15.547 1.596 ( 8.207 -3.687 -7.228) 11.541 2.180 ( 4.581 1.520 -2.139) 5.279 2.421 ( 6.995 8.243 -0.432) 10.819 2.652 ( -2.765 6.426 0.851) 7.048 2.957 ( 2.880 0.027 -1.537) 3.264 3.045 ( 2.660 -2.672 1.886) 4.216 3.079 ( 0.564 -0.150 -1.054) 1.205 3.133 ( 1.675 0.579 -2.220) 2.841 4.360 ( 0.956 0.167 -2.493) 2.675 4.770 ( -4.745 -2.450 3.770) 6.537 5.749 ( 1.688 -9.792 0.798) 9.968 6.250 ( 2.657 5.653 -0.551) 6.271 6.888 ( 18.534 10.551 -2.337) 21.455 7.143 ( -10.048 -9.972 -0.134) 14.157 7.374 ( -6.954 -1.416 0.261) 7.102 8.309 ( 0.228 2.451 2.077) 3.220 ======================= Grid point 377 (72/84) ======================= q-point: ( 0.27 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 7.382 16.192 1.835) 17.890 1.474 ( 4.688 -2.809 8.900) 10.444 1.803 ( 8.438 -0.316 -8.077) 11.685 2.254 ( 0.917 6.055 -0.945) 6.197 2.477 ( -0.171 2.180 -0.767) 2.318 2.673 ( 5.676 7.131 -0.524) 9.129 3.014 ( -3.296 -0.439 0.846) 3.431 3.040 ( 4.919 -0.434 -1.264) 5.097 3.112 ( 1.386 -0.501 3.477) 3.776 3.186 ( 2.954 -1.715 -3.171) 4.661 4.408 ( 3.746 0.410 -1.418) 4.027 4.710 ( -1.796 -2.304 3.598) 4.635 5.805 ( 3.804 -10.139 0.610) 10.847 6.326 ( 5.311 1.182 -0.346) 5.452 6.905 ( -14.080 -10.517 0.171) 17.575 7.201 ( -7.443 -3.308 0.765) 8.180 7.238 ( 14.748 7.795 -2.018) 16.803 8.307 ( -1.102 5.244 2.734) 6.016 ======================= Grid point 378 (73/84) ======================= q-point: ( 0.36 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 9.984 13.933 0.859) 17.162 1.591 ( 6.565 -2.788 3.076) 7.767 1.898 ( 1.781 1.345 -5.535) 5.968 2.159 ( -8.917 12.697 -0.477) 15.523 2.543 ( 6.212 -4.220 -0.972) 7.573 2.800 ( 6.159 4.512 0.188) 7.637 2.932 ( -4.883 -1.000 -0.016) 4.984 3.067 ( -1.672 0.451 -0.359) 1.769 3.187 ( 4.841 -0.768 2.054) 5.314 3.238 ( 2.487 -0.785 -2.828) 3.847 4.495 ( 4.793 -0.105 0.451) 4.816 4.683 ( -1.348 -2.558 3.530) 4.563 5.904 ( 6.590 -9.084 0.309) 11.227 6.457 ( 7.808 -3.979 -0.041) 8.763 6.606 ( -15.642 -9.605 0.195) 18.357 7.011 ( -9.930 -7.307 0.436) 12.337 7.557 ( 15.848 8.501 -0.509) 17.992 8.246 ( -5.347 6.975 2.789) 9.221 ======================= Grid point 379 (74/84) ======================= q-point: ( 0.45 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 9.418 8.807 0.080) 12.895 1.690 ( 1.679 -0.947 -0.877) 2.118 1.903 ( 0.076 5.132 -1.863) 5.460 1.977 ( -7.978 12.455 -1.128) 14.834 2.678 ( 7.040 -4.084 -0.103) 8.140 2.809 ( -6.015 -2.978 1.070) 6.796 2.922 ( 4.797 2.614 -1.231) 5.600 3.010 ( -3.885 1.061 -0.545) 4.064 3.256 ( 2.250 -0.113 -0.492) 2.306 3.274 ( 0.635 -0.100 -1.383) 1.526 4.584 ( 3.990 -1.008 2.184) 4.659 4.647 ( -2.463 -2.002 3.204) 4.510 6.071 ( 10.428 -8.640 0.144) 13.543 6.311 ( -13.912 -8.882 0.195) 16.507 6.627 ( 9.275 -7.410 0.143) 11.873 6.816 ( -9.873 -8.510 0.347) 13.039 7.852 ( 13.933 8.385 0.878) 16.285 8.092 ( -10.263 7.946 2.112) 13.150 ======================= Grid point 387 (75/84) ======================= q-point: ( 0.18 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 3.705 3.705 12.312) 13.381 1.507 ( 10.304 10.304 3.982) 15.106 1.582 ( 6.917 6.917 -10.322) 14.221 2.217 ( 2.854 2.854 -2.253) 4.623 2.594 ( 7.647 7.647 -0.394) 10.821 2.776 ( 4.038 4.038 3.163) 6.528 2.967 ( 1.170 1.170 -1.112) 1.994 2.984 ( -1.404 -1.404 2.275) 3.020 3.072 ( -0.679 -0.679 -2.910) 3.064 3.150 ( 0.904 0.904 -2.264) 2.600 4.375 ( 1.520 1.520 -2.100) 3.005 4.708 ( -3.524 -3.524 3.626) 6.163 5.627 ( -2.724 -2.724 0.991) 3.978 6.294 ( 0.037 0.037 -0.635) 0.637 6.922 ( -12.447 -12.447 -0.148) 17.604 7.155 ( 15.281 15.281 -2.064) 21.710 7.267 ( -8.883 -8.883 0.319) 12.566 8.375 ( 3.770 3.770 2.529) 5.901 ======================= Grid point 388 (76/84) ======================= q-point: ( 0.27 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 5.972 1.441 6.460) 8.915 1.601 ( 5.251 18.554 0.854) 19.302 1.826 ( 10.166 2.977 -5.767) 12.061 2.296 ( 4.973 0.235 -1.537) 5.210 2.641 ( -4.723 10.510 -0.043) 11.523 2.809 ( 2.993 6.845 1.671) 7.655 2.985 ( -2.002 -2.930 3.009) 4.653 3.031 ( 4.857 -0.090 -0.429) 4.876 3.077 ( 2.531 -2.811 -1.271) 3.990 3.168 ( 1.410 -0.061 -3.731) 3.989 4.423 ( 3.242 1.179 -0.935) 3.574 4.648 ( -2.353 -3.803 3.303) 5.559 5.626 ( 2.215 -7.242 0.821) 7.617 6.292 ( 0.405 -4.100 -0.414) 4.141 6.657 ( -14.440 -14.117 -0.053) 20.194 7.048 ( -12.371 -11.175 0.608) 16.683 7.467 ( 15.936 13.860 -1.920) 21.207 8.431 ( 1.316 6.650 2.772) 7.324 ======================= Grid point 389 (77/84) ======================= q-point: ( 0.36 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 7.480 1.947 2.221) 8.042 1.728 ( 6.629 17.618 1.277) 18.867 1.953 ( 4.085 4.513 -4.746) 7.719 2.386 ( 1.269 4.630 -0.387) 4.816 2.508 ( -4.415 5.079 -0.268) 6.735 2.854 ( -2.517 -0.934 3.692) 4.565 2.921 ( -0.388 1.391 -2.927) 3.264 3.071 ( -1.102 0.023 -0.587) 1.249 3.173 ( 5.924 -0.520 1.298) 6.086 3.223 ( 3.691 -0.491 -3.339) 5.002 4.493 ( 3.672 -0.042 0.689) 3.736 4.616 ( -1.081 -3.987 3.047) 5.133 5.706 ( 5.894 -10.176 0.509) 11.771 6.326 ( 3.066 -8.882 -0.058) 9.396 6.365 ( -14.740 -14.265 -0.062) 20.512 6.805 ( -11.975 -13.186 0.546) 17.821 7.775 ( 15.312 12.882 -1.057) 20.037 8.410 ( -3.767 8.730 2.466) 9.822 ======================= Grid point 390 (78/84) ======================= q-point: ( 0.45 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 6.081 4.029 -0.064) 7.295 1.793 ( -0.972 9.151 -1.009) 9.258 2.064 ( 8.290 11.235 -0.912) 13.992 2.253 ( -9.983 14.378 0.188) 17.505 2.580 ( 7.098 -5.789 -0.267) 9.163 2.728 ( -7.668 -5.318 0.769) 9.363 2.968 ( 3.067 1.947 -1.209) 3.829 3.027 ( -2.887 0.706 -0.872) 3.097 3.262 ( 2.840 0.844 -0.648) 3.032 3.278 ( 1.230 0.681 -1.580) 2.115 4.557 ( 2.627 -1.612 2.061) 3.708 4.595 ( -1.314 -3.111 2.777) 4.372 5.859 ( 9.733 -12.138 0.238) 15.560 6.085 ( -13.133 -13.476 0.106) 18.817 6.425 ( 6.746 -12.518 0.111) 14.221 6.589 ( -9.836 -13.968 0.381) 17.088 8.059 ( 13.223 11.761 0.218) 17.698 8.282 ( -9.185 10.380 1.538) 13.945 ======================= Grid point 399 (79/84) ======================= q-point: ( 0.27 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 6.143 6.143 3.520) 9.374 1.894 ( 9.405 9.405 2.593) 13.551 1.934 ( 8.383 8.383 -6.118) 13.341 2.310 ( 1.446 1.446 -0.945) 2.252 2.756 ( -0.305 -0.305 -1.250) 1.322 2.887 ( -3.855 -3.855 5.719) 7.901 2.976 ( 5.537 5.537 4.596) 9.080 3.025 ( 0.098 0.098 -5.301) 5.303 3.064 ( 3.333 3.333 -0.330) 4.724 3.170 ( 0.419 0.419 -4.806) 4.843 4.454 ( 1.960 1.960 -0.021) 2.771 4.578 ( -2.903 -2.903 2.783) 4.960 5.531 ( -2.437 -2.437 0.595) 3.497 6.200 ( -4.462 -4.462 -0.167) 6.313 6.365 ( -15.359 -15.359 -0.048) 21.721 6.792 ( -14.099 -14.099 0.494) 19.945 7.753 ( 14.784 14.784 -1.957) 21.000 8.538 ( 3.641 3.641 2.636) 5.785 ======================= Grid point 400 (80/84) ======================= q-point: ( 0.36 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 8.497 6.634 1.433) 10.875 2.014 ( 1.124 10.265 -0.292) 10.331 2.086 ( 8.946 8.681 -2.242) 12.666 2.358 ( 3.543 -3.098 -0.658) 4.752 2.660 ( -7.808 4.068 0.938) 8.854 2.770 ( -7.839 -6.275 0.506) 10.054 2.993 ( 0.654 5.635 -0.354) 5.684 3.083 ( -0.220 1.498 1.339) 2.021 3.179 ( 7.497 1.726 -0.476) 7.708 3.222 ( 4.952 0.567 -4.251) 6.551 4.494 ( 1.951 0.123 1.153) 2.269 4.542 ( -0.802 -3.122 2.356) 3.993 5.528 ( 2.170 -7.526 0.247) 7.837 6.067 ( -14.623 -15.559 -0.057) 21.352 6.141 ( -1.118 -9.214 0.019) 9.282 6.520 ( -13.048 -15.061 0.333) 19.929 8.036 ( 13.839 13.151 -1.422) 19.144 8.559 ( -1.692 5.943 2.046) 6.509 ======================= Grid point 401 (81/84) ======================= q-point: ( 0.45 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 7.899 7.306 -0.130) 10.760 1.962 ( -5.280 8.359 -1.312) 9.973 2.283 ( 10.443 8.817 0.939) 13.700 2.454 ( 6.202 -6.565 -1.509) 9.156 2.484 ( -9.642 6.827 1.939) 11.972 2.603 ( -8.489 -6.573 -1.901) 10.903 3.016 ( 1.628 3.777 -0.251) 4.121 3.054 ( -2.032 2.554 -0.243) 3.273 3.293 ( 3.429 2.405 -0.979) 4.302 3.304 ( 2.277 2.041 -1.889) 3.595 4.525 ( 1.041 -1.584 2.012) 2.765 4.535 ( -0.191 -2.651 2.200) 3.451 5.619 ( 7.122 -11.767 0.001) 13.755 5.805 ( -11.677 -14.461 -0.078) 18.587 6.167 ( 3.982 -12.926 0.102) 13.526 6.298 ( -9.245 -14.879 0.193) 17.518 8.286 ( 11.380 10.910 -0.329) 15.768 8.471 ( -7.183 8.392 0.971) 11.089 ======================= Grid point 411 (82/84) ======================= q-point: ( 0.36 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 8.658 8.658 0.570) 12.257 2.157 ( 2.848 2.848 -4.069) 5.725 2.228 ( 6.999 6.999 1.770) 10.055 2.307 ( -1.411 -1.411 -0.584) 2.080 2.581 ( -9.025 -9.025 2.144) 12.942 2.680 ( -4.140 -4.140 -3.144) 6.645 3.091 ( 2.481 2.481 0.551) 3.551 3.118 ( 1.483 1.483 3.502) 4.082 3.257 ( 5.788 5.788 -1.550) 8.331 3.272 ( 5.047 5.047 -4.243) 8.304 4.495 ( -0.232 -0.232 2.257) 2.281 4.505 ( -0.555 -0.555 1.320) 1.536 5.421 ( -3.136 -3.136 -0.156) 4.438 5.773 ( -13.930 -13.930 -0.215) 19.701 5.992 ( -5.391 -5.391 0.123) 7.625 6.239 ( -12.976 -12.976 0.104) 18.351 8.279 ( 11.352 11.352 -1.276) 16.105 8.629 ( 1.006 1.006 1.349) 1.961 ======================= Grid point 412 (83/84) ======================= q-point: ( 0.45 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( 7.936 8.221 -0.551) 11.440 2.119 ( -5.174 7.097 -2.049) 9.019 2.305 ( 2.565 -5.554 0.335) 6.127 2.382 ( 0.925 -2.832 -0.180) 2.985 2.431 ( 0.371 -4.591 -0.582) 4.643 2.567 ( -7.083 -1.397 -2.089) 7.515 3.114 ( 0.655 4.921 1.325) 5.138 3.125 ( -0.409 3.803 1.323) 4.047 3.361 ( 3.463 4.594 -1.495) 5.944 3.366 ( 2.972 4.328 -2.088) 5.650 4.495 ( 0.306 -1.199 2.118) 2.452 4.501 ( -0.210 -1.014 1.715) 2.003 5.417 ( 2.938 -8.352 -0.408) 8.863 5.539 ( -9.397 -12.072 -0.392) 15.303 5.945 ( 0.917 -9.081 0.063) 9.127 6.032 ( -7.775 -11.677 0.009) 14.028 8.474 ( 8.328 7.997 -0.600) 11.562 8.598 ( -4.123 4.342 0.385) 6.000 ======================= Grid point 423 (84/84) ======================= q-point: ( 0.45 0.45 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 7.40e-04 7.40e-04 6.61e-05 6.61e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( 6.330 6.330 -1.689) 9.110 2.201 ( 0.215 0.215 -3.217) 3.231 2.223 ( -1.641 -1.641 -0.884) 2.483 2.268 ( -5.099 -5.099 -1.778) 7.428 2.425 ( 2.445 2.445 0.619) 3.513 2.503 ( -4.400 -4.400 -0.706) 6.263 3.175 ( 1.260 1.260 1.942) 2.635 3.175 ( 1.326 1.326 1.897) 2.667 3.447 ( 2.983 2.983 -1.503) 4.479 3.448 ( 2.879 2.879 -1.655) 4.395 4.483 ( -0.084 -0.084 1.930) 1.934 4.487 ( -0.441 -0.441 1.825) 1.929 5.312 ( -1.842 -1.842 -0.709) 2.699 5.355 ( -6.161 -6.161 -0.685) 8.740 5.830 ( -2.341 -2.341 -0.030) 3.311 5.860 ( -5.386 -5.386 -0.074) 7.618 8.595 ( 4.283 4.283 -0.535) 6.081 8.639 ( -0.127 -0.127 -0.165) 0.244 =================== 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 3/15246 10.0 269.339 269.339 413.473 -0.000 -0.000 0.000 3/15246 20.0 72.820 72.820 69.999 -0.000 -0.000 0.000 3/15246 30.0 32.284 32.284 26.257 -0.000 -0.000 0.000 3/15246 40.0 20.357 20.357 14.955 -0.000 0.000 0.000 3/15246 50.0 14.829 14.829 10.331 -0.000 0.000 0.000 3/15246 60.0 11.685 11.685 7.896 -0.000 0.000 0.000 3/15246 70.0 9.684 9.684 6.406 -0.000 0.000 0.000 3/15246 80.0 8.310 8.310 5.401 -0.000 0.000 0.000 3/15246 90.0 7.308 7.308 4.678 -0.000 0.000 0.000 3/15246 100.0 6.544 6.544 4.132 -0.000 0.000 0.000 3/15246 110.0 5.939 5.939 3.704 -0.000 0.000 0.000 3/15246 120.0 5.447 5.447 3.359 -0.000 0.000 0.000 3/15246 130.0 5.037 5.037 3.075 -0.000 0.000 0.000 3/15246 140.0 4.688 4.688 2.836 -0.000 0.000 0.000 3/15246 150.0 4.387 4.387 2.633 -0.000 0.000 0.000 3/15246 160.0 4.125 4.125 2.458 -0.000 0.000 0.000 3/15246 170.0 3.893 3.893 2.306 -0.000 0.000 0.000 3/15246 180.0 3.688 3.688 2.171 -0.000 0.000 0.000 3/15246 190.0 3.503 3.503 2.052 -0.000 0.000 0.000 3/15246 200.0 3.336 3.336 1.945 -0.000 0.000 0.000 3/15246 210.0 3.185 3.185 1.849 -0.000 0.000 0.000 3/15246 220.0 3.047 3.047 1.763 -0.000 0.000 0.000 3/15246 230.0 2.921 2.921 1.684 -0.000 0.000 0.000 3/15246 240.0 2.805 2.805 1.612 -0.000 0.000 0.000 3/15246 250.0 2.698 2.698 1.546 -0.000 0.000 0.000 3/15246 260.0 2.599 2.599 1.485 -0.000 0.000 0.000 3/15246 270.0 2.507 2.507 1.429 -0.000 0.000 0.000 3/15246 280.0 2.421 2.421 1.377 -0.000 0.000 0.000 3/15246 290.0 2.341 2.341 1.329 -0.000 0.000 0.000 3/15246 300.0 2.266 2.266 1.284 -0.000 0.000 0.000 3/15246 310.0 2.196 2.196 1.242 -0.000 0.000 0.000 3/15246 320.0 2.130 2.130 1.203 0.000 0.000 0.000 3/15246 330.0 2.068 2.068 1.166 0.000 0.000 0.000 3/15246 340.0 2.009 2.009 1.131 0.000 0.000 0.000 3/15246 350.0 1.954 1.954 1.099 0.000 0.000 0.000 3/15246 360.0 1.901 1.901 1.068 0.000 0.000 0.000 3/15246 370.0 1.852 1.852 1.039 0.000 0.000 0.000 3/15246 380.0 1.804 1.804 1.011 0.000 0.000 0.000 3/15246 390.0 1.760 1.760 0.985 0.000 0.000 0.000 3/15246 400.0 1.717 1.717 0.960 0.000 0.000 0.000 3/15246 410.0 1.676 1.676 0.937 0.000 0.000 0.000 3/15246 420.0 1.638 1.638 0.914 0.000 0.000 0.000 3/15246 430.0 1.601 1.601 0.893 0.000 0.000 0.000 3/15246 440.0 1.565 1.565 0.872 0.000 0.000 0.000 3/15246 450.0 1.531 1.531 0.853 0.000 0.000 0.000 3/15246 460.0 1.499 1.499 0.834 0.000 0.000 0.000 3/15246 470.0 1.468 1.468 0.816 0.000 0.000 0.000 3/15246 480.0 1.438 1.438 0.799 0.000 0.000 0.000 3/15246 490.0 1.409 1.409 0.783 0.000 0.000 0.000 3/15246 500.0 1.382 1.382 0.767 0.000 0.000 0.000 3/15246 510.0 1.355 1.355 0.752 0.000 0.000 0.000 3/15246 520.0 1.330 1.330 0.738 0.000 0.000 0.000 3/15246 530.0 1.306 1.306 0.724 0.000 0.000 0.000 3/15246 540.0 1.282 1.282 0.710 0.000 0.000 0.000 3/15246 550.0 1.259 1.259 0.697 0.000 0.000 0.000 3/15246 560.0 1.237 1.237 0.685 0.000 0.000 0.000 3/15246 570.0 1.216 1.216 0.673 0.000 0.000 0.000 3/15246 580.0 1.195 1.195 0.661 0.000 0.000 0.000 3/15246 590.0 1.175 1.175 0.650 0.000 0.000 0.000 3/15246 600.0 1.156 1.156 0.639 0.000 0.000 0.000 3/15246 610.0 1.138 1.138 0.629 0.000 0.000 0.000 3/15246 620.0 1.120 1.120 0.618 0.000 0.000 0.000 3/15246 630.0 1.102 1.102 0.609 0.000 0.000 0.000 3/15246 640.0 1.085 1.085 0.599 0.000 0.000 0.000 3/15246 650.0 1.069 1.069 0.590 0.000 0.000 0.000 3/15246 660.0 1.053 1.053 0.581 0.000 0.000 0.000 3/15246 670.0 1.038 1.038 0.572 0.000 0.000 0.000 3/15246 680.0 1.023 1.023 0.564 0.000 0.000 0.000 3/15246 690.0 1.008 1.008 0.556 0.000 0.000 0.000 3/15246 700.0 0.994 0.994 0.548 0.000 0.000 0.000 3/15246 710.0 0.980 0.980 0.540 0.000 0.000 0.000 3/15246 720.0 0.967 0.967 0.532 0.000 0.000 0.000 3/15246 730.0 0.954 0.954 0.525 0.000 0.000 0.000 3/15246 740.0 0.941 0.941 0.518 0.000 0.000 0.000 3/15246 750.0 0.929 0.929 0.511 0.000 0.000 0.000 3/15246 760.0 0.917 0.917 0.504 0.000 0.000 0.000 3/15246 770.0 0.905 0.905 0.498 0.000 0.000 0.000 3/15246 780.0 0.893 0.893 0.491 0.000 0.000 0.000 3/15246 790.0 0.882 0.882 0.485 0.000 0.000 0.000 3/15246 800.0 0.871 0.871 0.479 0.000 0.000 0.000 3/15246 810.0 0.861 0.861 0.473 0.000 0.000 0.000 3/15246 820.0 0.850 0.850 0.467 0.000 0.000 0.000 3/15246 830.0 0.840 0.840 0.462 0.000 0.000 0.000 3/15246 840.0 0.831 0.831 0.456 0.000 0.000 0.000 3/15246 850.0 0.821 0.821 0.451 0.000 0.000 0.000 3/15246 860.0 0.811 0.811 0.446 0.000 0.000 0.000 3/15246 870.0 0.802 0.802 0.441 0.000 0.000 0.000 3/15246 880.0 0.793 0.793 0.436 0.000 0.000 0.000 3/15246 890.0 0.784 0.784 0.431 0.000 0.000 0.000 3/15246 900.0 0.776 0.776 0.426 0.000 0.000 0.000 3/15246 910.0 0.767 0.767 0.421 0.000 0.000 0.000 3/15246 920.0 0.759 0.759 0.417 0.000 0.000 0.000 3/15246 930.0 0.751 0.751 0.412 0.000 0.000 0.000 3/15246 940.0 0.743 0.743 0.408 0.000 0.000 0.000 3/15246 950.0 0.736 0.736 0.403 0.000 0.000 0.000 3/15246 960.0 0.728 0.728 0.399 0.000 0.000 0.000 3/15246 970.0 0.721 0.721 0.395 0.000 0.000 0.000 3/15246 980.0 0.713 0.713 0.391 0.000 0.000 0.000 3/15246 990.0 0.706 0.706 0.387 0.000 0.000 0.000 3/15246 1000.0 0.699 0.699 0.383 0.000 0.000 0.000 3/15246 Thermal conductivity related properties were written into "kappa-m11117.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:15:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|