----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:48:48]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42m (121) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.250676990000000 3.250676990000000 3.832374255000000 b 3.250676990000000 -3.250676990000000 3.832374255000000 c 3.250676990000000 3.250676990000000 -3.832374255000000 Atomic positions (fractional): *1 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 2 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 *3 S 0.46733236492686 0.86349145603429 0.00000000000000 32.065 4 S 0.13650854396571 0.13650854396571 0.60384090889256 32.065 5 S 0.53266763507314 0.53266763507314 0.39615909110744 32.065 6 S 0.86349145603429 0.46733236492686 0.00000000000000 32.065 *7 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 *8 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.501353979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.501353979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.664748510000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 2 3 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 4 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 2 *5 S 0.19807954555372 0.80192045444628 0.66541191048057 32.065 > 3 6 S 0.30192045444628 0.30192045444628 0.83458808951943 32.065 > 4 7 S 0.19807954555372 0.19807954555372 0.33458808951943 32.065 > 5 8 S 0.80192045444628 0.19807954555372 0.66541191048057 32.065 > 6 9 S 0.69807954555372 0.30192045444628 0.16541191048057 32.065 > 3 10 S 0.80192045444628 0.80192045444628 0.33458808951943 32.065 > 4 11 S 0.69807954555372 0.69807954555372 0.83458808951943 32.065 > 5 12 S 0.30192045444628 0.69807954555372 0.16541191048057 32.065 > 6 *13 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 7 14 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 7 *15 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 8 16 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.002707959999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.002707959999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.329497020000000 Atomic positions (fractional): *1 Li 0.25000000000000 0.00000000000000 0.37500000000000 6.941 > 1 2 Li 0.75000000000000 0.00000000000000 0.37500000000000 6.941 > 1 3 Li 0.25000000000000 0.50000000000000 0.37500000000000 6.941 > 1 4 Li 0.75000000000000 0.50000000000000 0.37500000000000 6.941 > 1 5 Li 0.25000000000000 0.00000000000000 0.87500000000000 6.941 > 1 6 Li 0.75000000000000 0.00000000000000 0.87500000000000 6.941 > 1 7 Li 0.25000000000000 0.50000000000000 0.87500000000000 6.941 > 1 8 Li 0.75000000000000 0.50000000000000 0.87500000000000 6.941 > 1 9 Li 0.00000000000000 0.25000000000000 0.37500000000000 6.941 > 2 10 Li 0.50000000000000 0.25000000000000 0.37500000000000 6.941 > 2 11 Li 0.00000000000000 0.75000000000000 0.37500000000000 6.941 > 2 12 Li 0.50000000000000 0.75000000000000 0.37500000000000 6.941 > 2 13 Li 0.00000000000000 0.25000000000000 0.87500000000000 6.941 > 2 14 Li 0.50000000000000 0.25000000000000 0.87500000000000 6.941 > 2 15 Li 0.00000000000000 0.75000000000000 0.87500000000000 6.941 > 2 16 Li 0.50000000000000 0.75000000000000 0.87500000000000 6.941 > 2 17 Li 0.00000000000000 0.25000000000000 0.12500000000000 6.941 > 1 18 Li 0.50000000000000 0.25000000000000 0.12500000000000 6.941 > 1 19 Li 0.00000000000000 0.75000000000000 0.12500000000000 6.941 > 1 20 Li 0.50000000000000 0.75000000000000 0.12500000000000 6.941 > 1 21 Li 0.00000000000000 0.25000000000000 0.62500000000000 6.941 > 1 22 Li 0.50000000000000 0.25000000000000 0.62500000000000 6.941 > 1 23 Li 0.00000000000000 0.75000000000000 0.62500000000000 6.941 > 1 24 Li 0.50000000000000 0.75000000000000 0.62500000000000 6.941 > 1 25 Li 0.25000000000000 0.00000000000000 0.12500000000000 6.941 > 2 26 Li 0.75000000000000 0.00000000000000 0.12500000000000 6.941 > 2 27 Li 0.25000000000000 0.50000000000000 0.12500000000000 6.941 > 2 28 Li 0.75000000000000 0.50000000000000 0.12500000000000 6.941 > 2 29 Li 0.25000000000000 0.00000000000000 0.62500000000000 6.941 > 2 30 Li 0.75000000000000 0.00000000000000 0.62500000000000 6.941 > 2 31 Li 0.25000000000000 0.50000000000000 0.62500000000000 6.941 > 2 32 Li 0.75000000000000 0.50000000000000 0.62500000000000 6.941 > 2 *33 S 0.09903977277686 0.40096022722314 0.33270595524029 32.065 > 3 34 S 0.59903977277686 0.40096022722314 0.33270595524029 32.065 > 3 35 S 0.09903977277686 0.90096022722314 0.33270595524029 32.065 > 3 36 S 0.59903977277686 0.90096022722314 0.33270595524029 32.065 > 3 37 S 0.09903977277686 0.40096022722314 0.83270595524029 32.065 > 3 38 S 0.59903977277686 0.40096022722314 0.83270595524029 32.065 > 3 39 S 0.09903977277686 0.90096022722314 0.83270595524029 32.065 > 3 40 S 0.59903977277686 0.90096022722314 0.83270595524029 32.065 > 3 41 S 0.15096022722314 0.15096022722314 0.41729404475971 32.065 > 4 42 S 0.65096022722314 0.15096022722314 0.41729404475971 32.065 > 4 43 S 0.15096022722314 0.65096022722314 0.41729404475971 32.065 > 4 44 S 0.65096022722314 0.65096022722314 0.41729404475971 32.065 > 4 45 S 0.15096022722314 0.15096022722314 0.91729404475971 32.065 > 4 46 S 0.65096022722314 0.15096022722314 0.91729404475971 32.065 > 4 47 S 0.15096022722314 0.65096022722314 0.91729404475971 32.065 > 4 48 S 0.65096022722314 0.65096022722314 0.91729404475971 32.065 > 4 49 S 0.09903977277686 0.09903977277686 0.16729404475971 32.065 > 5 50 S 0.59903977277686 0.09903977277686 0.16729404475971 32.065 > 5 51 S 0.09903977277686 0.59903977277686 0.16729404475971 32.065 > 5 52 S 0.59903977277686 0.59903977277686 0.16729404475971 32.065 > 5 53 S 0.09903977277686 0.09903977277686 0.66729404475971 32.065 > 5 54 S 0.59903977277686 0.09903977277686 0.66729404475971 32.065 > 5 55 S 0.09903977277686 0.59903977277686 0.66729404475971 32.065 > 5 56 S 0.59903977277686 0.59903977277686 0.66729404475971 32.065 > 5 57 S 0.40096022722314 0.09903977277686 0.33270595524029 32.065 > 6 58 S 0.90096022722314 0.09903977277686 0.33270595524029 32.065 > 6 59 S 0.40096022722314 0.59903977277686 0.33270595524029 32.065 > 6 60 S 0.90096022722314 0.59903977277686 0.33270595524029 32.065 > 6 61 S 0.40096022722314 0.09903977277686 0.83270595524029 32.065 > 6 62 S 0.90096022722314 0.09903977277686 0.83270595524029 32.065 > 6 63 S 0.40096022722314 0.59903977277686 0.83270595524029 32.065 > 6 64 S 0.90096022722314 0.59903977277686 0.83270595524029 32.065 > 6 65 S 0.34903977277686 0.15096022722314 0.08270595524029 32.065 > 3 66 S 0.84903977277686 0.15096022722314 0.08270595524029 32.065 > 3 67 S 0.34903977277686 0.65096022722314 0.08270595524029 32.065 > 3 68 S 0.84903977277686 0.65096022722314 0.08270595524029 32.065 > 3 69 S 0.34903977277686 0.15096022722314 0.58270595524029 32.065 > 3 70 S 0.84903977277686 0.15096022722314 0.58270595524029 32.065 > 3 71 S 0.34903977277686 0.65096022722314 0.58270595524029 32.065 > 3 72 S 0.84903977277686 0.65096022722314 0.58270595524029 32.065 > 3 73 S 0.40096022722314 0.40096022722314 0.16729404475971 32.065 > 4 74 S 0.90096022722314 0.40096022722314 0.16729404475971 32.065 > 4 75 S 0.40096022722314 0.90096022722314 0.16729404475971 32.065 > 4 76 S 0.90096022722314 0.90096022722314 0.16729404475971 32.065 > 4 77 S 0.40096022722314 0.40096022722314 0.66729404475971 32.065 > 4 78 S 0.90096022722314 0.40096022722314 0.66729404475971 32.065 > 4 79 S 0.40096022722314 0.90096022722314 0.66729404475971 32.065 > 4 80 S 0.90096022722314 0.90096022722314 0.66729404475971 32.065 > 4 81 S 0.34903977277686 0.34903977277686 0.41729404475971 32.065 > 5 82 S 0.84903977277686 0.34903977277686 0.41729404475971 32.065 > 5 83 S 0.34903977277686 0.84903977277686 0.41729404475971 32.065 > 5 84 S 0.84903977277686 0.84903977277686 0.41729404475971 32.065 > 5 85 S 0.34903977277686 0.34903977277686 0.91729404475971 32.065 > 5 86 S 0.84903977277686 0.34903977277686 0.91729404475971 32.065 > 5 87 S 0.34903977277686 0.84903977277686 0.91729404475971 32.065 > 5 88 S 0.84903977277686 0.84903977277686 0.91729404475971 32.065 > 5 89 S 0.15096022722314 0.34903977277686 0.08270595524029 32.065 > 6 90 S 0.65096022722314 0.34903977277686 0.08270595524029 32.065 > 6 91 S 0.15096022722314 0.84903977277686 0.08270595524029 32.065 > 6 92 S 0.65096022722314 0.84903977277686 0.08270595524029 32.065 > 6 93 S 0.15096022722314 0.34903977277686 0.58270595524029 32.065 > 6 94 S 0.65096022722314 0.34903977277686 0.58270595524029 32.065 > 6 95 S 0.15096022722314 0.84903977277686 0.58270595524029 32.065 > 6 96 S 0.65096022722314 0.84903977277686 0.58270595524029 32.065 > 6 *97 Ge 0.00000000000000 0.00000000000000 0.25000000000000 72.640 > 7 98 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 7 99 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 7 100 Ge 0.50000000000000 0.50000000000000 0.25000000000000 72.640 > 7 101 Ge 0.00000000000000 0.00000000000000 0.75000000000000 72.640 > 7 102 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 7 103 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 7 104 Ge 0.50000000000000 0.50000000000000 0.75000000000000 72.640 > 7 105 Ge 0.25000000000000 0.25000000000000 0.00000000000000 72.640 > 7 106 Ge 0.75000000000000 0.25000000000000 0.00000000000000 72.640 > 7 107 Ge 0.25000000000000 0.75000000000000 0.00000000000000 72.640 > 7 108 Ge 0.75000000000000 0.75000000000000 0.00000000000000 72.640 > 7 109 Ge 0.25000000000000 0.25000000000000 0.50000000000000 72.640 > 7 110 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 > 7 111 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 > 7 112 Ge 0.75000000000000 0.75000000000000 0.50000000000000 72.640 > 7 *113 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 8 114 Pb 0.50000000000000 0.00000000000000 0.00000000000000 207.200 > 8 115 Pb 0.00000000000000 0.50000000000000 0.00000000000000 207.200 > 8 116 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 8 117 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 8 118 Pb 0.50000000000000 0.00000000000000 0.50000000000000 207.200 > 8 119 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 8 120 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 8 121 Pb 0.25000000000000 0.25000000000000 0.25000000000000 207.200 > 8 122 Pb 0.75000000000000 0.25000000000000 0.25000000000000 207.200 > 8 123 Pb 0.25000000000000 0.75000000000000 0.25000000000000 207.200 > 8 124 Pb 0.75000000000000 0.75000000000000 0.25000000000000 207.200 > 8 125 Pb 0.25000000000000 0.25000000000000 0.75000000000000 207.200 > 8 126 Pb 0.75000000000000 0.25000000000000 0.75000000000000 207.200 > 8 127 Pb 0.25000000000000 0.75000000000000 0.75000000000000 207.200 > 8 128 Pb 0.75000000000000 0.75000000000000 0.75000000000000 207.200 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7946358 0.0000000 0.0000000 0.0000000 7.7946358 0.0000000 0.0000000 0.0000000 8.0225999 -------------------------- Born effective charges -------------------------- 1 Li 1.1848718 0.1919624 0.0000000 -0.1919624 1.1848718 0.0000000 0.0000000 0.0000000 0.7220064 2 Li 1.1848718 -0.1919624 0.0000000 0.1919624 1.1848718 0.0000000 0.0000000 0.0000000 0.7220064 3 S -2.3718394 0.9507932 0.2913057 0.9507932 -2.3718394 -0.2913057 0.1916878 -0.1916878 -2.3075689 4 S -2.3718394 -0.9507932 0.2913057 -0.9507932 -2.3718394 0.2913057 0.1916878 0.1916878 -2.3075689 5 S -2.3718394 -0.9507932 -0.2913057 -0.9507932 -2.3718394 -0.2913057 -0.1916878 -0.1916878 -2.3075689 6 S -2.3718394 0.9507932 -0.2913057 0.9507932 -2.3718394 0.2913057 -0.1916878 0.1916878 -2.3075689 7 Ge 2.8634686 0.0000000 0.0000000 0.0000000 2.8634686 0.0000000 0.0000000 0.0000000 3.0569366 8 Pb 4.2541452 0.0000000 0.0000000 0.0000000 4.2541452 0.0000000 0.0000000 0.0000000 4.7293260 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 5640/5640 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 658 Number of blocks in projector: 658 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: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 110 Use standard eigh solver. Tree of FC basis block matrices: - (658, 646), data: False |-- (110, 106), data: True |-- (136, 134), data: True |-- (172, 168), data: True |-- (240, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.489 Solver_block: 160 / 160 - Time: 0.323 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.822 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 5640/5640 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 658 Number of blocks in projector: 658 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: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 110 Use standard eigh solver. Tree of FC basis block matrices: - (658, 646), data: False |-- (110, 106), data: True |-- (136, 134), data: True |-- (172, 168), data: True |-- (240, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:48:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:48:56]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42m (121) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.250676990000000 3.250676990000000 3.832374255000000 b 3.250676990000000 -3.250676990000000 3.832374255000000 c 3.250676990000000 3.250676990000000 -3.832374255000000 Atomic positions (fractional): 1 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 2 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 3 S 0.46733236492686 0.86349145603429 0.00000000000000 32.065 4 S 0.13650854396571 0.13650854396571 0.60384090889256 32.065 5 S 0.53266763507314 0.53266763507314 0.39615909110744 32.065 6 S 0.86349145603429 0.46733236492686 0.00000000000000 32.065 7 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 8 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.002707959999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.002707959999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.329497020000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.00000000000000 0.37500000000000 6.941 > 1 2 Li 0.75000000000000 0.00000000000000 0.37500000000000 6.941 > 1 3 Li 0.25000000000000 0.50000000000000 0.37500000000000 6.941 > 1 4 Li 0.75000000000000 0.50000000000000 0.37500000000000 6.941 > 1 5 Li 0.25000000000000 0.00000000000000 0.87500000000000 6.941 > 1 6 Li 0.75000000000000 0.00000000000000 0.87500000000000 6.941 > 1 7 Li 0.25000000000000 0.50000000000000 0.87500000000000 6.941 > 1 8 Li 0.75000000000000 0.50000000000000 0.87500000000000 6.941 > 1 9 Li 0.00000000000000 0.25000000000000 0.37500000000000 6.941 > 9 10 Li 0.50000000000000 0.25000000000000 0.37500000000000 6.941 > 9 11 Li 0.00000000000000 0.75000000000000 0.37500000000000 6.941 > 9 12 Li 0.50000000000000 0.75000000000000 0.37500000000000 6.941 > 9 13 Li 0.00000000000000 0.25000000000000 0.87500000000000 6.941 > 9 14 Li 0.50000000000000 0.25000000000000 0.87500000000000 6.941 > 9 15 Li 0.00000000000000 0.75000000000000 0.87500000000000 6.941 > 9 16 Li 0.50000000000000 0.75000000000000 0.87500000000000 6.941 > 9 17 Li 0.00000000000000 0.25000000000000 0.12500000000000 6.941 > 1 18 Li 0.50000000000000 0.25000000000000 0.12500000000000 6.941 > 1 19 Li 0.00000000000000 0.75000000000000 0.12500000000000 6.941 > 1 20 Li 0.50000000000000 0.75000000000000 0.12500000000000 6.941 > 1 21 Li 0.00000000000000 0.25000000000000 0.62500000000000 6.941 > 1 22 Li 0.50000000000000 0.25000000000000 0.62500000000000 6.941 > 1 23 Li 0.00000000000000 0.75000000000000 0.62500000000000 6.941 > 1 24 Li 0.50000000000000 0.75000000000000 0.62500000000000 6.941 > 1 25 Li 0.25000000000000 0.00000000000000 0.12500000000000 6.941 > 9 26 Li 0.75000000000000 0.00000000000000 0.12500000000000 6.941 > 9 27 Li 0.25000000000000 0.50000000000000 0.12500000000000 6.941 > 9 28 Li 0.75000000000000 0.50000000000000 0.12500000000000 6.941 > 9 29 Li 0.25000000000000 0.00000000000000 0.62500000000000 6.941 > 9 30 Li 0.75000000000000 0.00000000000000 0.62500000000000 6.941 > 9 31 Li 0.25000000000000 0.50000000000000 0.62500000000000 6.941 > 9 32 Li 0.75000000000000 0.50000000000000 0.62500000000000 6.941 > 9 33 S 0.09903977277686 0.40096022722314 0.33270595524029 32.065 > 33 34 S 0.59903977277686 0.40096022722314 0.33270595524029 32.065 > 33 35 S 0.09903977277686 0.90096022722314 0.33270595524029 32.065 > 33 36 S 0.59903977277686 0.90096022722314 0.33270595524029 32.065 > 33 37 S 0.09903977277686 0.40096022722314 0.83270595524029 32.065 > 33 38 S 0.59903977277686 0.40096022722314 0.83270595524029 32.065 > 33 39 S 0.09903977277686 0.90096022722314 0.83270595524029 32.065 > 33 40 S 0.59903977277686 0.90096022722314 0.83270595524029 32.065 > 33 41 S 0.15096022722314 0.15096022722314 0.41729404475971 32.065 > 41 42 S 0.65096022722314 0.15096022722314 0.41729404475971 32.065 > 41 43 S 0.15096022722314 0.65096022722314 0.41729404475971 32.065 > 41 44 S 0.65096022722314 0.65096022722314 0.41729404475971 32.065 > 41 45 S 0.15096022722314 0.15096022722314 0.91729404475971 32.065 > 41 46 S 0.65096022722314 0.15096022722314 0.91729404475971 32.065 > 41 47 S 0.15096022722314 0.65096022722314 0.91729404475971 32.065 > 41 48 S 0.65096022722314 0.65096022722314 0.91729404475971 32.065 > 41 49 S 0.09903977277686 0.09903977277686 0.16729404475971 32.065 > 49 50 S 0.59903977277686 0.09903977277686 0.16729404475971 32.065 > 49 51 S 0.09903977277686 0.59903977277686 0.16729404475971 32.065 > 49 52 S 0.59903977277686 0.59903977277686 0.16729404475971 32.065 > 49 53 S 0.09903977277686 0.09903977277686 0.66729404475971 32.065 > 49 54 S 0.59903977277686 0.09903977277686 0.66729404475971 32.065 > 49 55 S 0.09903977277686 0.59903977277686 0.66729404475971 32.065 > 49 56 S 0.59903977277686 0.59903977277686 0.66729404475971 32.065 > 49 57 S 0.40096022722314 0.09903977277686 0.33270595524029 32.065 > 57 58 S 0.90096022722314 0.09903977277686 0.33270595524029 32.065 > 57 59 S 0.40096022722314 0.59903977277686 0.33270595524029 32.065 > 57 60 S 0.90096022722314 0.59903977277686 0.33270595524029 32.065 > 57 61 S 0.40096022722314 0.09903977277686 0.83270595524029 32.065 > 57 62 S 0.90096022722314 0.09903977277686 0.83270595524029 32.065 > 57 63 S 0.40096022722314 0.59903977277686 0.83270595524029 32.065 > 57 64 S 0.90096022722314 0.59903977277686 0.83270595524029 32.065 > 57 65 S 0.34903977277686 0.15096022722314 0.08270595524029 32.065 > 33 66 S 0.84903977277686 0.15096022722314 0.08270595524029 32.065 > 33 67 S 0.34903977277686 0.65096022722314 0.08270595524029 32.065 > 33 68 S 0.84903977277686 0.65096022722314 0.08270595524029 32.065 > 33 69 S 0.34903977277686 0.15096022722314 0.58270595524029 32.065 > 33 70 S 0.84903977277686 0.15096022722314 0.58270595524029 32.065 > 33 71 S 0.34903977277686 0.65096022722314 0.58270595524029 32.065 > 33 72 S 0.84903977277686 0.65096022722314 0.58270595524029 32.065 > 33 73 S 0.40096022722314 0.40096022722314 0.16729404475971 32.065 > 41 74 S 0.90096022722314 0.40096022722314 0.16729404475971 32.065 > 41 75 S 0.40096022722314 0.90096022722314 0.16729404475971 32.065 > 41 76 S 0.90096022722314 0.90096022722314 0.16729404475971 32.065 > 41 77 S 0.40096022722314 0.40096022722314 0.66729404475971 32.065 > 41 78 S 0.90096022722314 0.40096022722314 0.66729404475971 32.065 > 41 79 S 0.40096022722314 0.90096022722314 0.66729404475971 32.065 > 41 80 S 0.90096022722314 0.90096022722314 0.66729404475971 32.065 > 41 81 S 0.34903977277686 0.34903977277686 0.41729404475971 32.065 > 49 82 S 0.84903977277686 0.34903977277686 0.41729404475971 32.065 > 49 83 S 0.34903977277686 0.84903977277686 0.41729404475971 32.065 > 49 84 S 0.84903977277686 0.84903977277686 0.41729404475971 32.065 > 49 85 S 0.34903977277686 0.34903977277686 0.91729404475971 32.065 > 49 86 S 0.84903977277686 0.34903977277686 0.91729404475971 32.065 > 49 87 S 0.34903977277686 0.84903977277686 0.91729404475971 32.065 > 49 88 S 0.84903977277686 0.84903977277686 0.91729404475971 32.065 > 49 89 S 0.15096022722314 0.34903977277686 0.08270595524029 32.065 > 57 90 S 0.65096022722314 0.34903977277686 0.08270595524029 32.065 > 57 91 S 0.15096022722314 0.84903977277686 0.08270595524029 32.065 > 57 92 S 0.65096022722314 0.84903977277686 0.08270595524029 32.065 > 57 93 S 0.15096022722314 0.34903977277686 0.58270595524029 32.065 > 57 94 S 0.65096022722314 0.34903977277686 0.58270595524029 32.065 > 57 95 S 0.15096022722314 0.84903977277686 0.58270595524029 32.065 > 57 96 S 0.65096022722314 0.84903977277686 0.58270595524029 32.065 > 57 97 Ge 0.00000000000000 0.00000000000000 0.25000000000000 72.640 > 97 98 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 97 99 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 97 100 Ge 0.50000000000000 0.50000000000000 0.25000000000000 72.640 > 97 101 Ge 0.00000000000000 0.00000000000000 0.75000000000000 72.640 > 97 102 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 97 103 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 97 104 Ge 0.50000000000000 0.50000000000000 0.75000000000000 72.640 > 97 105 Ge 0.25000000000000 0.25000000000000 0.00000000000000 72.640 > 97 106 Ge 0.75000000000000 0.25000000000000 0.00000000000000 72.640 > 97 107 Ge 0.25000000000000 0.75000000000000 0.00000000000000 72.640 > 97 108 Ge 0.75000000000000 0.75000000000000 0.00000000000000 72.640 > 97 109 Ge 0.25000000000000 0.25000000000000 0.50000000000000 72.640 > 97 110 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 > 97 111 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 > 97 112 Ge 0.75000000000000 0.75000000000000 0.50000000000000 72.640 > 97 113 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 113 114 Pb 0.50000000000000 0.00000000000000 0.00000000000000 207.200 > 113 115 Pb 0.00000000000000 0.50000000000000 0.00000000000000 207.200 > 113 116 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 113 117 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 113 118 Pb 0.50000000000000 0.00000000000000 0.50000000000000 207.200 > 113 119 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 113 120 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 113 121 Pb 0.25000000000000 0.25000000000000 0.25000000000000 207.200 > 113 122 Pb 0.75000000000000 0.25000000000000 0.25000000000000 207.200 > 113 123 Pb 0.25000000000000 0.75000000000000 0.25000000000000 207.200 > 113 124 Pb 0.75000000000000 0.75000000000000 0.25000000000000 207.200 > 113 125 Pb 0.25000000000000 0.25000000000000 0.75000000000000 207.200 > 113 126 Pb 0.75000000000000 0.25000000000000 0.75000000000000 207.200 > 113 127 Pb 0.25000000000000 0.75000000000000 0.75000000000000 207.200 > 113 128 Pb 0.75000000000000 0.75000000000000 0.75000000000000 207.200 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7946358 0.0000000 0.0000000 0.0000000 7.7946358 0.0000000 0.0000000 0.0000000 8.0225999 -------------------------- Born effective charges -------------------------- 1 Li 1.1848718 0.1919624 0.0000000 -0.1919624 1.1848718 0.0000000 0.0000000 0.0000000 0.7220064 2 Li 1.1848718 -0.1919624 0.0000000 0.1919624 1.1848718 0.0000000 0.0000000 0.0000000 0.7220064 3 S -2.3718394 0.9507932 0.2913057 0.9507932 -2.3718394 -0.2913057 0.1916878 -0.1916878 -2.3075689 4 S -2.3718394 -0.9507932 0.2913057 -0.9507932 -2.3718394 0.2913057 0.1916878 0.1916878 -2.3075689 5 S -2.3718394 -0.9507932 -0.2913057 -0.9507932 -2.3718394 -0.2913057 -0.1916878 -0.1916878 -2.3075689 6 S -2.3718394 0.9507932 -0.2913057 0.9507932 -2.3718394 0.2913057 -0.1916878 0.1916878 -2.3075689 7 Ge 2.8634686 0.0000000 0.0000000 0.0000000 2.8634686 0.0000000 0.0000000 0.0000000 3.0569366 8 Pb 4.2541452 0.0000000 0.0000000 0.0000000 4.2541452 0.0000000 0.0000000 0.0000000 4.7293260 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, 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: 0.00000005 (xzy) 0.00000005 (xzy) 0.00000005 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xy) -0.00000001 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:49:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:49:04]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42m (121) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.250676990000000 3.250676990000000 3.832374255000000 b 3.250676990000000 -3.250676990000000 3.832374255000000 c 3.250676990000000 3.250676990000000 -3.832374255000000 Atomic positions (fractional): 1 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 2 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 3 S 0.46733236492686 0.86349145603429 0.00000000000000 32.065 4 S 0.13650854396571 0.13650854396571 0.60384090889256 32.065 5 S 0.53266763507314 0.53266763507314 0.39615909110744 32.065 6 S 0.86349145603429 0.46733236492686 0.00000000000000 32.065 7 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 8 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.002707959999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.002707959999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.329497020000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.00000000000000 0.37500000000000 6.941 > 1 2 Li 0.75000000000000 0.00000000000000 0.37500000000000 6.941 > 1 3 Li 0.25000000000000 0.50000000000000 0.37500000000000 6.941 > 1 4 Li 0.75000000000000 0.50000000000000 0.37500000000000 6.941 > 1 5 Li 0.25000000000000 0.00000000000000 0.87500000000000 6.941 > 1 6 Li 0.75000000000000 0.00000000000000 0.87500000000000 6.941 > 1 7 Li 0.25000000000000 0.50000000000000 0.87500000000000 6.941 > 1 8 Li 0.75000000000000 0.50000000000000 0.87500000000000 6.941 > 1 9 Li 0.00000000000000 0.25000000000000 0.37500000000000 6.941 > 9 10 Li 0.50000000000000 0.25000000000000 0.37500000000000 6.941 > 9 11 Li 0.00000000000000 0.75000000000000 0.37500000000000 6.941 > 9 12 Li 0.50000000000000 0.75000000000000 0.37500000000000 6.941 > 9 13 Li 0.00000000000000 0.25000000000000 0.87500000000000 6.941 > 9 14 Li 0.50000000000000 0.25000000000000 0.87500000000000 6.941 > 9 15 Li 0.00000000000000 0.75000000000000 0.87500000000000 6.941 > 9 16 Li 0.50000000000000 0.75000000000000 0.87500000000000 6.941 > 9 17 Li 0.00000000000000 0.25000000000000 0.12500000000000 6.941 > 1 18 Li 0.50000000000000 0.25000000000000 0.12500000000000 6.941 > 1 19 Li 0.00000000000000 0.75000000000000 0.12500000000000 6.941 > 1 20 Li 0.50000000000000 0.75000000000000 0.12500000000000 6.941 > 1 21 Li 0.00000000000000 0.25000000000000 0.62500000000000 6.941 > 1 22 Li 0.50000000000000 0.25000000000000 0.62500000000000 6.941 > 1 23 Li 0.00000000000000 0.75000000000000 0.62500000000000 6.941 > 1 24 Li 0.50000000000000 0.75000000000000 0.62500000000000 6.941 > 1 25 Li 0.25000000000000 0.00000000000000 0.12500000000000 6.941 > 9 26 Li 0.75000000000000 0.00000000000000 0.12500000000000 6.941 > 9 27 Li 0.25000000000000 0.50000000000000 0.12500000000000 6.941 > 9 28 Li 0.75000000000000 0.50000000000000 0.12500000000000 6.941 > 9 29 Li 0.25000000000000 0.00000000000000 0.62500000000000 6.941 > 9 30 Li 0.75000000000000 0.00000000000000 0.62500000000000 6.941 > 9 31 Li 0.25000000000000 0.50000000000000 0.62500000000000 6.941 > 9 32 Li 0.75000000000000 0.50000000000000 0.62500000000000 6.941 > 9 33 S 0.09903977277686 0.40096022722314 0.33270595524029 32.065 > 33 34 S 0.59903977277686 0.40096022722314 0.33270595524029 32.065 > 33 35 S 0.09903977277686 0.90096022722314 0.33270595524029 32.065 > 33 36 S 0.59903977277686 0.90096022722314 0.33270595524029 32.065 > 33 37 S 0.09903977277686 0.40096022722314 0.83270595524029 32.065 > 33 38 S 0.59903977277686 0.40096022722314 0.83270595524029 32.065 > 33 39 S 0.09903977277686 0.90096022722314 0.83270595524029 32.065 > 33 40 S 0.59903977277686 0.90096022722314 0.83270595524029 32.065 > 33 41 S 0.15096022722314 0.15096022722314 0.41729404475971 32.065 > 41 42 S 0.65096022722314 0.15096022722314 0.41729404475971 32.065 > 41 43 S 0.15096022722314 0.65096022722314 0.41729404475971 32.065 > 41 44 S 0.65096022722314 0.65096022722314 0.41729404475971 32.065 > 41 45 S 0.15096022722314 0.15096022722314 0.91729404475971 32.065 > 41 46 S 0.65096022722314 0.15096022722314 0.91729404475971 32.065 > 41 47 S 0.15096022722314 0.65096022722314 0.91729404475971 32.065 > 41 48 S 0.65096022722314 0.65096022722314 0.91729404475971 32.065 > 41 49 S 0.09903977277686 0.09903977277686 0.16729404475971 32.065 > 49 50 S 0.59903977277686 0.09903977277686 0.16729404475971 32.065 > 49 51 S 0.09903977277686 0.59903977277686 0.16729404475971 32.065 > 49 52 S 0.59903977277686 0.59903977277686 0.16729404475971 32.065 > 49 53 S 0.09903977277686 0.09903977277686 0.66729404475971 32.065 > 49 54 S 0.59903977277686 0.09903977277686 0.66729404475971 32.065 > 49 55 S 0.09903977277686 0.59903977277686 0.66729404475971 32.065 > 49 56 S 0.59903977277686 0.59903977277686 0.66729404475971 32.065 > 49 57 S 0.40096022722314 0.09903977277686 0.33270595524029 32.065 > 57 58 S 0.90096022722314 0.09903977277686 0.33270595524029 32.065 > 57 59 S 0.40096022722314 0.59903977277686 0.33270595524029 32.065 > 57 60 S 0.90096022722314 0.59903977277686 0.33270595524029 32.065 > 57 61 S 0.40096022722314 0.09903977277686 0.83270595524029 32.065 > 57 62 S 0.90096022722314 0.09903977277686 0.83270595524029 32.065 > 57 63 S 0.40096022722314 0.59903977277686 0.83270595524029 32.065 > 57 64 S 0.90096022722314 0.59903977277686 0.83270595524029 32.065 > 57 65 S 0.34903977277686 0.15096022722314 0.08270595524029 32.065 > 33 66 S 0.84903977277686 0.15096022722314 0.08270595524029 32.065 > 33 67 S 0.34903977277686 0.65096022722314 0.08270595524029 32.065 > 33 68 S 0.84903977277686 0.65096022722314 0.08270595524029 32.065 > 33 69 S 0.34903977277686 0.15096022722314 0.58270595524029 32.065 > 33 70 S 0.84903977277686 0.15096022722314 0.58270595524029 32.065 > 33 71 S 0.34903977277686 0.65096022722314 0.58270595524029 32.065 > 33 72 S 0.84903977277686 0.65096022722314 0.58270595524029 32.065 > 33 73 S 0.40096022722314 0.40096022722314 0.16729404475971 32.065 > 41 74 S 0.90096022722314 0.40096022722314 0.16729404475971 32.065 > 41 75 S 0.40096022722314 0.90096022722314 0.16729404475971 32.065 > 41 76 S 0.90096022722314 0.90096022722314 0.16729404475971 32.065 > 41 77 S 0.40096022722314 0.40096022722314 0.66729404475971 32.065 > 41 78 S 0.90096022722314 0.40096022722314 0.66729404475971 32.065 > 41 79 S 0.40096022722314 0.90096022722314 0.66729404475971 32.065 > 41 80 S 0.90096022722314 0.90096022722314 0.66729404475971 32.065 > 41 81 S 0.34903977277686 0.34903977277686 0.41729404475971 32.065 > 49 82 S 0.84903977277686 0.34903977277686 0.41729404475971 32.065 > 49 83 S 0.34903977277686 0.84903977277686 0.41729404475971 32.065 > 49 84 S 0.84903977277686 0.84903977277686 0.41729404475971 32.065 > 49 85 S 0.34903977277686 0.34903977277686 0.91729404475971 32.065 > 49 86 S 0.84903977277686 0.34903977277686 0.91729404475971 32.065 > 49 87 S 0.34903977277686 0.84903977277686 0.91729404475971 32.065 > 49 88 S 0.84903977277686 0.84903977277686 0.91729404475971 32.065 > 49 89 S 0.15096022722314 0.34903977277686 0.08270595524029 32.065 > 57 90 S 0.65096022722314 0.34903977277686 0.08270595524029 32.065 > 57 91 S 0.15096022722314 0.84903977277686 0.08270595524029 32.065 > 57 92 S 0.65096022722314 0.84903977277686 0.08270595524029 32.065 > 57 93 S 0.15096022722314 0.34903977277686 0.58270595524029 32.065 > 57 94 S 0.65096022722314 0.34903977277686 0.58270595524029 32.065 > 57 95 S 0.15096022722314 0.84903977277686 0.58270595524029 32.065 > 57 96 S 0.65096022722314 0.84903977277686 0.58270595524029 32.065 > 57 97 Ge 0.00000000000000 0.00000000000000 0.25000000000000 72.640 > 97 98 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 97 99 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 97 100 Ge 0.50000000000000 0.50000000000000 0.25000000000000 72.640 > 97 101 Ge 0.00000000000000 0.00000000000000 0.75000000000000 72.640 > 97 102 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 97 103 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 97 104 Ge 0.50000000000000 0.50000000000000 0.75000000000000 72.640 > 97 105 Ge 0.25000000000000 0.25000000000000 0.00000000000000 72.640 > 97 106 Ge 0.75000000000000 0.25000000000000 0.00000000000000 72.640 > 97 107 Ge 0.25000000000000 0.75000000000000 0.00000000000000 72.640 > 97 108 Ge 0.75000000000000 0.75000000000000 0.00000000000000 72.640 > 97 109 Ge 0.25000000000000 0.25000000000000 0.50000000000000 72.640 > 97 110 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 > 97 111 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 > 97 112 Ge 0.75000000000000 0.75000000000000 0.50000000000000 72.640 > 97 113 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 113 114 Pb 0.50000000000000 0.00000000000000 0.00000000000000 207.200 > 113 115 Pb 0.00000000000000 0.50000000000000 0.00000000000000 207.200 > 113 116 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 113 117 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 113 118 Pb 0.50000000000000 0.00000000000000 0.50000000000000 207.200 > 113 119 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 113 120 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 113 121 Pb 0.25000000000000 0.25000000000000 0.25000000000000 207.200 > 113 122 Pb 0.75000000000000 0.25000000000000 0.25000000000000 207.200 > 113 123 Pb 0.25000000000000 0.75000000000000 0.25000000000000 207.200 > 113 124 Pb 0.75000000000000 0.75000000000000 0.25000000000000 207.200 > 113 125 Pb 0.25000000000000 0.25000000000000 0.75000000000000 207.200 > 113 126 Pb 0.75000000000000 0.25000000000000 0.75000000000000 207.200 > 113 127 Pb 0.25000000000000 0.75000000000000 0.75000000000000 207.200 > 113 128 Pb 0.75000000000000 0.75000000000000 0.75000000000000 207.200 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.7946358 0.0000000 0.0000000 0.0000000 7.7946358 0.0000000 0.0000000 0.0000000 8.0225999 -------------------------- Born effective charges -------------------------- 1 Li 1.1848718 0.1919624 0.0000000 -0.1919624 1.1848718 0.0000000 0.0000000 0.0000000 0.7220064 2 Li 1.1848718 -0.1919624 0.0000000 0.1919624 1.1848718 0.0000000 0.0000000 0.0000000 0.7220064 3 S -2.3718394 0.9507932 0.2913057 0.9507932 -2.3718394 -0.2913057 0.1916878 -0.1916878 -2.3075689 4 S -2.3718394 -0.9507932 0.2913057 -0.9507932 -2.3718394 0.2913057 0.1916878 0.1916878 -2.3075689 5 S -2.3718394 -0.9507932 -0.2913057 -0.9507932 -2.3718394 -0.2913057 -0.1916878 -0.1916878 -2.3075689 6 S -2.3718394 0.9507932 -0.2913057 0.9507932 -2.3718394 0.2913057 -0.1916878 0.1916878 -2.3075689 7 Ge 2.8634686 0.0000000 0.0000000 0.0000000 2.8634686 0.0000000 0.0000000 0.0000000 3.0569366 8 Pb 4.2541452 0.0000000 0.0000000 0.0000000 4.2541452 0.0000000 0.0000000 0.0000000 4.7293260 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000005 (xzy) 0.00000005 (xzy) 0.00000005 (xyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 8 112 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 7 7 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.76, Number of G-points: 305, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/100) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.200 ( -0.000 0.000 0.000) 0.000 1.200 ( -0.000 -0.000 0.000) 0.000 1.833 ( 0.000 0.000 0.000) 0.000 3.075 ( -0.000 0.000 0.000) 0.000 3.075 ( -0.000 0.000 0.000) 0.000 5.189 ( 0.000 0.000 0.000) 0.000 5.206 ( -0.000 -0.000 0.000) 0.000 5.206 ( 0.000 0.000 0.000) 0.000 5.417 ( 0.000 0.000 0.000) 0.000 5.753 ( 0.000 0.000 0.000) 0.000 6.047 ( 0.000 0.000 0.000) 0.000 6.093 ( 0.000 0.000 0.000) 0.000 7.564 ( 0.000 0.000 0.000) 0.000 10.526 ( 0.000 0.000 0.000) 0.000 11.091 ( 0.000 0.000 0.000) 0.000 11.091 ( 0.000 -0.000 0.000) 0.000 11.325 ( 0.000 0.000 0.000) 0.000 11.325 ( 0.000 0.000 0.000) 0.000 11.459 ( 0.000 0.000 0.000) 0.000 11.791 ( -0.000 0.000 0.000) 0.000 11.791 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/100) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 14.966 14.966 0.000) 21.165 0.660 ( 13.085 13.085 0.000) 18.506 1.054 ( 20.921 20.921 0.000) 29.587 1.324 ( 6.611 6.611 0.000) 9.350 1.752 ( -0.902 -0.902 -0.000) 1.276 2.502 ( 8.501 8.501 0.000) 12.023 3.080 ( -0.061 -0.061 -0.000) 0.086 3.939 ( 4.738 4.738 0.000) 6.701 4.954 ( -11.103 -11.103 -0.000) 15.702 5.186 ( 0.800 0.800 0.000) 1.131 5.424 ( 0.615 0.615 0.000) 0.870 5.584 ( -12.710 -12.710 -0.000) 17.974 5.595 ( 4.028 4.028 0.000) 5.697 6.168 ( 6.201 6.201 0.000) 8.769 6.174 ( 7.307 7.307 0.000) 10.334 7.517 ( -1.706 -1.706 -0.000) 2.413 10.470 ( -2.609 -2.609 -0.000) 3.690 11.150 ( 2.503 2.503 0.000) 3.540 11.236 ( 6.548 6.548 0.000) 9.260 11.336 ( 0.545 0.545 0.000) 0.770 11.435 ( -1.002 -1.002 -0.000) 1.417 11.576 ( -2.241 -2.241 -0.000) 3.169 11.784 ( -0.292 -0.292 -0.000) 0.413 12.996 ( -3.659 -3.659 -0.000) 5.175 ======================= Grid point 2 (3/100) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 1.798 1.798 0.000) 2.543 1.073 ( 8.192 8.192 0.000) 11.585 1.474 ( 4.892 4.892 0.000) 6.918 1.684 ( 10.925 10.925 0.000) 15.451 1.976 ( 9.642 9.642 0.000) 13.636 2.913 ( 11.423 11.423 0.000) 16.154 3.033 ( -2.790 -2.790 -0.000) 3.945 4.054 ( 1.291 1.291 0.000) 1.826 4.382 ( -19.581 -19.581 -0.000) 27.691 4.946 ( -16.401 -16.401 -0.000) 23.194 5.177 ( -2.259 -2.259 -0.000) 3.194 5.511 ( 2.794 2.794 0.000) 3.951 5.734 ( 4.016 4.016 0.000) 5.680 6.452 ( 7.157 7.157 0.000) 10.122 6.611 ( 14.428 14.428 0.000) 20.405 7.478 ( -0.187 -0.187 -0.000) 0.264 10.349 ( -3.469 -3.469 -0.000) 4.906 11.235 ( 1.037 1.037 0.000) 1.467 11.362 ( 0.771 0.771 0.000) 1.091 11.402 ( -0.580 -0.580 -0.000) 0.821 11.465 ( -2.746 -2.746 -0.000) 3.884 11.497 ( 5.772 5.772 0.000) 8.163 11.780 ( 0.402 0.402 0.000) 0.568 12.800 ( -6.198 -6.198 -0.000) 8.765 ======================= Grid point 3 (4/100) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -3.128 -3.128 -0.000) 4.423 1.286 ( 3.541 3.541 0.000) 5.008 1.613 ( 2.109 2.109 0.000) 2.982 2.097 ( 10.131 10.131 0.000) 14.327 2.305 ( 7.088 7.088 0.000) 10.023 2.880 ( -4.154 -4.154 -0.000) 5.874 3.277 ( 6.503 6.503 0.000) 9.197 3.519 ( -22.318 -22.318 -0.000) 31.563 4.082 ( 0.666 0.666 0.000) 0.942 4.470 ( -8.517 -8.517 -0.000) 12.044 5.071 ( -2.372 -2.372 -0.000) 3.355 5.508 ( -2.184 -2.184 -0.000) 3.089 5.914 ( 3.960 3.960 0.000) 5.601 6.663 ( 3.537 3.537 0.000) 5.001 7.167 ( 12.620 12.620 0.000) 17.847 7.497 ( 0.925 0.925 0.000) 1.308 10.216 ( -3.225 -3.225 -0.000) 4.561 11.197 ( -1.838 -1.838 -0.000) 2.600 11.380 ( -0.958 -0.958 -0.000) 1.355 11.391 ( 0.693 0.693 0.000) 0.980 11.426 ( 0.398 0.398 0.000) 0.563 11.621 ( 0.959 0.959 0.000) 1.356 11.836 ( 2.048 2.048 0.000) 2.896 12.569 ( -4.955 -4.955 -0.000) 7.007 ======================= Grid point 4 (5/100) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 0.000 0.000 0.000) 0.000 1.354 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 2.366 ( 0.000 0.000 0.000) 0.000 2.461 ( 0.000 0.000 0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 4.105 ( 0.000 0.000 0.000) 0.000 4.300 ( 0.000 0.000 0.000) 0.000 5.025 ( 0.000 0.000 0.000) 0.000 5.446 ( 0.000 0.000 0.000) 0.000 5.989 ( 0.000 0.000 0.000) 0.000 6.728 ( 0.000 0.000 0.000) 0.000 7.436 ( 0.000 0.000 0.000) 0.000 7.521 ( 0.000 0.000 0.000) 0.000 10.141 ( 0.000 0.000 0.000) 0.000 11.163 ( 0.000 0.000 0.000) 0.000 11.350 ( 0.000 0.000 0.000) 0.000 11.406 ( 0.000 0.000 0.000) 0.000 11.438 ( 0.000 0.000 0.000) 0.000 11.631 ( 0.000 0.000 0.000) 0.000 11.881 ( 0.000 0.000 0.000) 0.000 12.468 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 9 (6/100) ======================= q-point: (-0.13 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 0.000 -13.137 -7.846) 15.302 0.581 ( 0.000 -10.840 -14.213) 17.875 1.094 ( 0.000 -28.484 -20.954) 35.361 1.295 ( 0.000 -0.981 -10.799) 10.843 1.744 ( 0.000 -27.707 5.747) 28.296 2.464 ( 0.000 4.106 -4.557) 6.134 3.218 ( 0.000 -8.317 -5.941) 10.221 3.568 ( 0.000 -25.138 10.184) 27.122 4.967 ( -0.000 16.852 6.436) 18.039 5.177 ( -0.000 0.959 6.587) 6.656 5.326 ( -0.000 -1.844 7.124) 7.359 5.588 ( -0.000 -0.299 8.262) 8.268 6.113 ( 0.000 1.807 -14.448) 14.560 6.188 ( 0.000 3.288 -8.962) 9.546 6.397 ( 0.000 31.074 -33.827) 45.933 7.504 ( -0.000 2.777 3.335) 4.340 10.505 ( -0.000 2.765 -0.659) 2.842 11.137 ( 0.000 -2.290 -1.737) 2.874 11.198 ( 0.000 -8.382 -2.494) 8.745 11.328 ( 0.000 -0.185 -0.191) 0.266 11.419 ( -0.000 -2.432 2.561) 3.532 11.623 ( -0.000 3.725 -1.236) 3.925 11.774 ( -0.000 2.809 -1.496) 3.183 12.535 ( -0.000 -26.721 29.998) 40.173 ======================= Grid point 11 (7/100) ======================= q-point: (-0.13 -0.01 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 7.434 8.657 2.545) 11.691 0.899 ( 7.822 8.070 -3.545) 11.785 1.493 ( 10.137 4.129 -7.672) 13.366 1.594 ( 11.977 6.372 -8.770) 16.155 2.035 ( 16.540 -6.955 -5.423) 18.744 2.719 ( 13.769 11.261 -2.554) 17.970 3.240 ( 9.845 -12.706 -4.337) 16.648 3.994 ( 6.698 3.085 4.103) 8.439 4.560 ( -15.203 -10.596 10.161) 21.134 5.152 ( -3.261 -0.950 7.151) 7.917 5.287 ( -3.437 1.100 1.467) 3.895 5.380 ( -7.122 -10.795 -5.286) 13.972 5.956 ( -3.178 -3.033 -17.352) 17.900 6.235 ( 1.616 10.534 1.719) 10.795 6.420 ( 9.324 10.541 -7.137) 15.780 7.447 ( -1.942 0.051 3.525) 4.025 10.414 ( -2.939 -3.221 0.046) 4.360 11.219 ( 1.395 2.902 -1.860) 3.719 11.351 ( 0.913 0.895 -0.068) 1.281 11.410 ( 4.778 0.343 -0.526) 4.819 11.429 ( 5.197 1.106 -1.268) 5.463 11.530 ( -2.048 -2.996 -0.288) 3.640 11.753 ( -3.354 3.118 -1.203) 4.735 12.750 ( 0.624 -2.845 15.358) 15.632 ======================= Grid point 12 (8/100) ======================= q-point: (-0.13 -0.01 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -0.570 3.318 -3.380) 4.771 1.153 ( 8.224 3.330 5.499) 10.439 1.625 ( 1.751 0.549 -5.802) 6.085 1.984 ( 11.924 8.507 -5.787) 15.749 2.262 ( 11.654 1.766 -4.169) 12.502 3.093 ( 4.965 -3.130 -2.603) 6.420 3.151 ( 8.820 -5.800 -0.864) 10.591 3.864 ( -18.458 -13.064 5.617) 23.300 4.094 ( -3.320 -7.788 -1.383) 8.578 4.793 ( -2.877 -17.195 -3.102) 17.708 5.126 ( -0.545 -2.981 4.193) 5.174 5.428 ( 0.538 2.144 2.429) 3.284 5.958 ( 0.148 4.308 -10.860) 11.684 6.476 ( -0.705 11.605 3.597) 12.170 6.908 ( 13.565 13.950 -1.306) 19.502 7.443 ( -0.033 1.221 3.549) 3.753 10.287 ( -2.504 -4.286 0.199) 4.968 11.236 ( -1.039 -2.059 0.164) 2.312 11.372 ( -0.201 0.598 0.482) 0.794 11.389 ( -0.905 -0.321 0.352) 1.023 11.484 ( 2.290 -1.079 -4.246) 4.943 11.621 ( 5.844 0.050 -1.066) 5.940 11.775 ( -0.927 4.241 -0.375) 4.357 12.598 ( -5.334 -5.577 8.113) 11.197 ======================= Grid point 13 (9/100) ======================= q-point: (-0.13 -0.01 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 1.676 -4.422 -4.399) 6.459 1.348 ( 3.754 3.396 -1.296) 5.226 1.617 ( -1.778 -0.544 1.483) 2.378 2.315 ( 5.385 6.361 -3.518) 9.046 2.532 ( 11.321 3.044 -4.944) 12.723 2.930 ( -0.307 -10.956 -1.243) 11.031 3.157 ( -5.727 -11.017 -3.745) 12.969 3.318 ( -1.184 -4.347 5.151) 6.843 3.943 ( -9.860 4.484 -0.162) 10.833 4.576 ( 15.878 -20.139 3.442) 25.875 5.142 ( 2.515 1.553 -8.376) 8.882 5.364 ( -4.675 -1.657 4.881) 6.958 6.047 ( 0.979 1.970 -6.457) 6.821 6.618 ( -4.542 8.209 3.384) 9.974 7.340 ( 4.957 8.827 0.449) 10.134 7.473 ( -0.062 1.242 3.621) 3.828 10.172 ( -0.881 -3.196 0.118) 3.317 11.174 ( 1.691 -3.359 1.762) 4.153 11.353 ( -1.727 0.162 -0.438) 1.789 11.393 ( -0.546 1.180 -0.009) 1.300 11.515 ( 3.336 -2.107 -4.891) 6.284 11.665 ( 3.109 -2.771 -0.421) 4.186 11.850 ( -0.050 2.827 0.418) 2.858 12.420 ( -4.725 -0.973 5.685) 7.455 ======================= Grid point 17 (10/100) ======================= q-point: (-0.27 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 0.000 -6.388 -3.636) 7.350 0.941 ( 0.000 -2.782 -11.757) 12.082 1.612 ( 0.000 -8.262 -12.169) 14.709 1.750 ( 0.000 -10.529 -10.727) 15.031 2.224 ( 0.000 -12.918 -5.283) 13.956 2.678 ( 0.000 -16.888 -8.581) 18.943 3.496 ( 0.000 -6.527 -4.111) 7.713 3.828 ( 0.000 -12.565 4.188) 13.245 4.453 ( -0.000 9.642 12.649) 15.905 4.973 ( -0.000 1.660 10.405) 10.537 5.263 ( -0.000 -0.156 2.065) 2.071 5.554 ( 0.000 -1.345 -1.276) 1.854 6.099 ( -0.000 13.933 -4.739) 14.716 6.377 ( 0.000 7.508 -9.497) 12.106 6.495 ( 0.000 -0.984 -14.647) 14.680 7.352 ( -0.000 3.316 5.983) 6.840 10.456 ( -0.000 3.116 -0.608) 3.175 11.204 ( 0.000 -1.530 -0.972) 1.813 11.334 ( -0.000 0.183 0.041) 0.187 11.429 ( 0.000 -5.186 0.061) 5.186 11.461 ( 0.000 -3.707 -2.918) 4.718 11.580 ( 0.000 -1.107 -2.411) 2.653 11.754 ( -0.000 3.283 -3.064) 4.491 12.453 ( -0.000 -8.739 15.575) 17.859 ======================= Grid point 18 (11/100) ======================= q-point: (-0.27 -0.02 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 0.114 -0.114 -11.451) 11.452 0.965 ( 5.658 -5.658 -12.034) 14.451 1.532 ( 7.096 -7.096 -12.908) 16.350 1.675 ( 5.550 -5.550 -15.446) 17.326 1.894 ( 10.679 -10.679 -11.664) 19.082 2.609 ( 6.638 -6.638 -6.607) 11.479 3.281 ( -1.024 1.024 -9.678) 9.785 3.725 ( 12.771 -12.771 0.946) 18.086 4.588 ( -14.204 14.204 17.286) 26.501 4.960 ( -2.763 2.763 9.772) 10.524 5.295 ( 4.835 -4.835 0.909) 6.898 5.491 ( 3.968 -3.968 6.107) 8.294 6.278 ( -5.655 5.655 -5.327) 9.609 6.353 ( -0.308 0.308 -12.013) 12.021 6.657 ( -11.618 11.618 -14.791) 22.108 7.399 ( -1.681 1.681 5.710) 6.185 10.485 ( -3.602 3.602 -0.981) 5.187 11.249 ( 3.483 -3.483 -3.479) 6.030 11.268 ( 4.487 -4.487 -0.413) 6.359 11.365 ( 1.985 -1.985 -2.406) 3.697 11.396 ( 1.009 -1.009 -0.142) 1.433 11.594 ( -3.573 3.573 -0.898) 5.133 11.827 ( -0.591 0.591 -2.363) 2.507 12.289 ( 9.714 -9.714 14.442) 19.933 ======================= Grid point 20 (12/100) ======================= q-point: (-0.27 -0.02 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 4.941 4.169 -0.038) 6.464 1.072 ( 4.365 2.784 -3.083) 6.026 1.781 ( 4.068 -2.002 -7.135) 8.454 1.964 ( 10.266 5.814 -7.642) 14.056 2.358 ( 8.499 -2.116 -4.784) 9.979 3.022 ( 3.670 4.612 -1.039) 5.985 3.486 ( 10.549 -13.282 -1.313) 17.013 3.894 ( -6.018 -4.267 5.142) 8.992 4.318 ( 4.087 -11.085 2.280) 12.033 4.932 ( 0.775 -1.164 12.493) 12.571 5.180 ( -7.583 -8.984 -5.483) 12.972 5.483 ( 1.294 0.464 -6.975) 7.110 5.987 ( -9.003 10.730 -1.919) 14.137 6.256 ( -1.008 2.304 -2.863) 3.811 6.739 ( 10.241 8.482 -5.130) 14.252 7.320 ( -1.719 1.941 5.957) 6.497 10.370 ( -1.527 -3.997 -0.141) 4.281 11.251 ( 0.119 1.071 -0.734) 1.304 11.345 ( -0.356 1.219 0.741) 1.470 11.390 ( -3.038 -1.046 0.719) 3.292 11.546 ( 4.551 0.736 -0.505) 4.637 11.669 ( 1.496 1.295 -3.689) 4.186 11.751 ( 3.607 -0.081 -4.837) 6.034 12.485 ( -1.516 -3.573 12.792) 13.368 ======================= Grid point 21 (13/100) ======================= q-point: (-0.27 -0.02 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( -0.005 2.429 -1.257) 2.735 1.233 ( 7.769 4.281 2.454) 9.204 1.716 ( -2.268 -5.422 -4.992) 7.711 2.268 ( 6.465 5.873 -3.139) 9.281 2.537 ( 8.931 4.458 -5.694) 11.492 2.980 ( -7.204 -0.425 6.443) 9.674 3.397 ( 4.814 -16.231 -0.847) 16.951 3.590 ( -2.205 -12.037 -1.783) 12.367 4.026 ( -7.799 -11.026 -2.958) 13.826 4.870 ( 9.056 -15.209 4.513) 18.267 5.046 ( 4.480 0.180 7.104) 8.401 5.531 ( 0.057 0.126 -13.050) 13.050 6.072 ( -3.427 8.909 -3.489) 10.163 6.343 ( -3.026 7.937 4.252) 9.499 7.124 ( 6.958 11.495 0.299) 13.441 7.347 ( -1.168 3.001 5.256) 6.164 10.255 ( -0.543 -5.260 -0.139) 5.290 11.223 ( 1.822 -3.932 1.148) 4.483 11.355 ( -1.090 0.609 -0.179) 1.262 11.365 ( -0.718 1.465 0.117) 1.635 11.629 ( 3.248 0.067 -3.301) 4.631 11.730 ( 1.345 3.101 -0.676) 3.447 11.803 ( 3.134 -2.600 -3.313) 5.250 12.319 ( -6.296 -3.622 9.453) 11.921 ======================= Grid point 22 (14/100) ======================= q-point: (-0.27 -0.02 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -0.087 0.087 -2.225) 2.229 1.465 ( -1.573 1.573 7.368) 7.697 1.532 ( 3.174 -3.174 -7.902) 9.088 2.395 ( -1.069 1.069 -1.388) 2.053 2.776 ( -3.814 3.814 -0.494) 5.417 2.880 ( 5.327 -5.327 -6.849) 10.182 3.121 ( -1.431 1.431 7.062) 7.346 3.486 ( 14.523 -14.523 -7.938) 22.020 3.822 ( -0.236 0.236 2.885) 2.904 4.819 ( 18.325 -18.325 5.386) 26.470 5.105 ( -2.639 2.639 9.129) 9.862 5.520 ( 1.733 -1.733 -18.797) 18.956 6.133 ( -3.948 3.948 -3.131) 6.401 6.394 ( -6.889 6.889 5.723) 11.299 7.340 ( -3.522 3.522 0.518) 5.008 7.352 ( -2.787 2.787 6.251) 7.390 10.188 ( 2.661 -2.661 -0.151) 3.766 11.207 ( 4.826 -4.826 1.653) 7.023 11.342 ( -1.141 1.141 -1.225) 2.026 11.375 ( -1.238 1.238 -0.021) 1.751 11.704 ( 4.260 -4.260 -6.440) 8.819 11.723 ( 2.595 -2.595 1.156) 3.847 11.828 ( -1.103 1.103 0.174) 1.569 12.200 ( -3.907 3.907 7.810) 9.566 ======================= Grid point 26 (15/100) ======================= q-point: (-0.40 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 0.000 -1.120 -1.128) 1.590 1.148 ( 0.000 -0.430 -6.724) 6.738 1.914 ( 0.000 -3.718 -4.146) 5.569 2.053 ( 0.000 -5.349 -7.618) 9.308 2.493 ( 0.000 -6.395 -7.120) 9.571 2.959 ( -0.000 2.736 3.782) 4.668 3.638 ( 0.000 -9.464 -1.441) 9.573 3.865 ( -0.000 -0.619 1.758) 1.864 4.368 ( 0.000 -12.213 3.467) 12.696 4.769 ( -0.000 2.180 7.104) 7.431 5.279 ( 0.000 -2.509 -1.915) 3.156 5.601 ( -0.000 3.674 -2.065) 4.214 5.881 ( -0.000 11.558 -2.120) 11.751 6.325 ( -0.000 6.986 -2.142) 7.307 6.796 ( 0.000 -4.733 -8.448) 9.683 7.182 ( -0.000 2.349 5.357) 5.850 10.420 ( -0.000 1.546 -0.455) 1.612 11.242 ( 0.000 -1.762 -0.352) 1.797 11.320 ( -0.000 0.602 0.239) 0.648 11.397 ( -0.000 5.765 0.097) 5.766 11.523 ( 0.000 -4.512 0.351) 4.525 11.704 ( -0.000 2.411 -1.989) 3.125 11.906 ( 0.000 -8.639 -9.006) 12.480 12.290 ( -0.000 -0.322 11.145) 11.149 ======================= Grid point 27 (16/100) ======================= q-point: (-0.40 -0.03 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -0.944 -0.634 -6.905) 6.998 1.188 ( 2.244 0.965 -8.194) 8.551 1.818 ( -0.439 -4.527 -5.026) 6.779 2.033 ( 8.391 -2.619 -12.926) 15.632 2.289 ( -4.032 -10.921 -8.481) 14.403 2.963 ( 9.164 -8.867 -6.605) 14.361 3.437 ( -8.842 0.709 -3.142) 9.410 3.852 ( 4.179 -2.546 2.157) 5.347 4.090 ( -11.634 -0.717 11.033) 16.050 4.789 ( -1.507 1.835 2.707) 3.601 5.350 ( 9.439 -1.071 1.940) 9.696 5.519 ( -1.581 -6.413 0.423) 6.619 6.154 ( -3.424 12.326 -0.753) 12.815 6.446 ( -3.685 7.026 -3.867) 8.826 6.780 ( 2.080 -0.023 -12.351) 12.524 7.253 ( 1.499 1.780 5.539) 6.008 10.423 ( -4.406 3.835 -0.697) 5.882 11.270 ( 4.380 -0.023 0.235) 4.386 11.337 ( 0.506 -0.906 1.122) 1.528 11.451 ( -0.375 -0.289 -1.542) 1.613 11.487 ( 1.120 0.746 -2.304) 2.668 11.654 ( -0.298 -8.229 -5.935) 10.150 11.836 ( 0.831 2.879 -3.452) 4.572 12.211 ( -0.852 -4.764 10.175) 11.268 ======================= Grid point 30 (17/100) ======================= q-point: (-0.40 -0.03 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 0.796 4.464 1.238) 4.700 1.183 ( 2.821 0.161 -0.228) 2.835 1.908 ( -0.279 -4.299 -3.114) 5.316 2.191 ( 3.584 4.213 -0.070) 5.532 2.607 ( 5.827 0.816 -5.654) 8.160 2.860 ( -5.627 0.051 5.637) 7.965 3.695 ( 0.698 -12.043 -0.498) 12.074 3.743 ( 0.580 -5.786 1.095) 5.917 4.368 ( -4.352 -13.694 -3.303) 14.744 4.757 ( 0.962 4.082 6.118) 7.417 5.224 ( 4.493 -13.952 0.428) 14.664 5.609 ( 1.099 11.389 -2.514) 11.715 5.875 ( -3.859 7.910 -2.709) 9.208 6.262 ( 0.780 0.151 0.493) 0.935 6.949 ( 3.690 6.566 -1.216) 7.629 7.186 ( -1.279 3.704 3.712) 5.398 10.359 ( 0.014 -4.550 -0.137) 4.552 11.268 ( 0.912 -2.126 0.248) 2.327 11.328 ( -1.415 1.829 0.048) 2.313 11.334 ( 0.789 1.432 0.380) 1.679 11.621 ( -0.749 4.638 -0.379) 4.713 11.669 ( 1.426 -0.223 -0.315) 1.477 12.010 ( 5.134 -4.129 -8.194) 10.514 12.204 ( -5.375 -2.968 9.929) 11.674 ======================= Grid point 31 (18/100) ======================= q-point: ( 0.60 -0.03 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -2.860 4.193 1.355) 5.253 1.279 ( 3.476 2.036 5.418) 6.752 1.776 ( -0.293 -6.384 -4.646) 7.902 2.327 ( 0.448 5.448 2.586) 6.047 2.645 ( -6.507 2.605 8.032) 10.660 2.927 ( 10.967 3.748 -6.054) 13.076 3.292 ( -7.972 -14.105 -1.364) 16.259 3.743 ( 7.500 -5.569 1.678) 9.491 3.931 ( -6.281 -12.757 -2.945) 14.521 4.874 ( 0.363 4.645 5.669) 7.338 5.096 ( 13.040 -17.303 4.301) 22.089 5.831 ( 0.852 7.343 -8.529) 11.286 5.921 ( -7.687 7.421 -1.121) 10.743 6.312 ( 3.590 -1.255 0.995) 3.931 7.115 ( -2.574 7.375 6.910) 10.429 7.255 ( -1.138 4.815 -0.402) 4.964 10.272 ( 1.928 -5.209 -0.250) 5.560 11.269 ( 4.676 -3.254 1.131) 5.807 11.342 ( -0.777 1.235 -0.654) 1.599 11.363 ( -0.161 -0.095 -0.610) 0.638 11.660 ( -0.544 4.646 1.785) 5.007 11.787 ( 3.775 2.708 0.210) 4.650 11.916 ( -1.930 -7.267 1.305) 7.632 12.058 ( -4.220 -0.600 -0.455) 4.286 ======================= Grid point 34 (19/100) ======================= q-point: ( 0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 0.000 1.095 -1.511) 1.867 1.183 ( -0.000 3.073 0.562) 3.124 1.950 ( -0.000 -0.032 3.086) 3.087 2.150 ( -0.000 4.197 -0.044) 4.197 2.603 ( -0.000 5.027 5.477) 7.435 2.859 ( 0.000 -4.969 -5.617) 7.499 3.803 ( -0.000 3.916 -0.975) 4.036 3.820 ( 0.000 -3.082 0.489) 3.121 4.516 ( -0.000 -3.002 4.998) 5.831 4.718 ( 0.000 -1.457 -8.520) 8.644 5.380 ( -0.000 7.878 -0.679) 7.907 5.466 ( 0.000 -3.328 -0.872) 3.440 5.786 ( -0.000 -1.344 5.360) 5.526 6.261 ( -0.000 0.538 0.064) 0.542 6.883 ( -0.000 3.617 2.416) 4.350 7.147 ( 0.000 -1.232 -4.500) 4.665 10.408 ( -0.000 0.164 0.133) 0.211 11.292 ( -0.000 2.924 0.173) 2.929 11.305 ( 0.000 -3.052 -0.413) 3.080 11.315 ( 0.000 0.373 -0.529) 0.647 11.575 ( 0.000 -0.589 0.087) 0.595 11.673 ( -0.000 1.126 0.555) 1.255 12.050 ( -0.000 5.622 8.936) 10.557 12.237 ( 0.000 -5.694 -10.656) 12.082 ======================= Grid point 35 (20/100) ======================= q-point: (-0.54 -0.04 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 2.014 0.848 -4.199) 4.734 1.257 ( 0.420 4.245 -4.190) 5.979 1.880 ( -4.001 -2.373 3.675) 5.928 2.237 ( 3.503 1.562 -6.628) 7.658 2.626 ( -0.389 -4.797 -7.363) 8.796 2.873 ( 2.000 7.534 6.287) 10.014 3.543 ( -11.243 -9.303 -0.537) 14.603 3.842 ( -2.929 2.951 -1.167) 4.319 4.153 ( -10.286 -13.410 5.736) 17.848 4.798 ( 2.996 2.611 -7.423) 8.420 5.319 ( -3.546 0.875 0.192) 3.658 5.641 ( 7.094 -1.889 -1.896) 7.582 5.879 ( -0.945 9.401 5.296) 10.831 6.330 ( -0.619 5.756 0.528) 5.813 6.988 ( 5.367 0.815 -5.944) 8.050 7.170 ( 3.451 -0.346 -0.870) 3.576 10.376 ( -4.867 1.891 -0.136) 5.224 11.274 ( 1.825 -0.699 -0.255) 1.971 11.325 ( 0.634 0.457 0.210) 0.810 11.384 ( -1.254 4.474 -0.115) 4.647 11.562 ( 4.051 -2.904 -0.779) 5.045 11.745 ( 1.532 4.150 -0.785) 4.493 12.044 ( -4.876 -6.393 -7.232) 10.814 12.085 ( -1.839 -1.721 5.611) 6.151 ======================= Grid point 36 (21/100) ======================= q-point: (-0.54 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 0.290 -0.290 -5.779) 5.793 1.322 ( -1.037 1.037 -6.336) 6.503 1.789 ( -1.530 1.530 5.020) 5.466 2.329 ( 0.823 -0.823 -5.802) 5.917 2.511 ( 5.866 -5.866 -12.861) 15.305 3.119 ( 0.086 -0.086 2.480) 2.483 3.207 ( -6.961 6.961 8.101) 12.749 3.825 ( -2.578 2.578 -2.448) 4.392 3.890 ( -0.632 0.632 1.089) 1.409 4.857 ( 0.891 -0.891 -8.415) 8.509 5.300 ( -5.377 5.377 3.979) 8.583 5.675 ( 12.488 -12.488 -2.313) 17.812 5.972 ( -9.779 9.779 5.656) 14.942 6.390 ( -3.961 3.961 1.194) 5.727 7.056 ( 2.865 -2.865 -11.467) 12.162 7.218 ( 2.671 -2.671 2.562) 4.564 10.337 ( -4.721 4.721 -0.159) 6.678 11.316 ( 0.837 -0.837 0.844) 1.453 11.318 ( 1.557 -1.557 1.515) 2.673 11.404 ( -4.667 4.667 -1.012) 6.678 11.632 ( 3.764 -3.764 -2.449) 5.859 11.817 ( 3.658 -3.658 -8.123) 9.631 11.875 ( -2.494 2.494 -2.271) 4.195 12.026 ( -0.645 0.645 7.167) 7.225 ======================= Grid point 39 (22/100) ======================= q-point: ( 0.46 -0.04 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -3.221 3.083 0.913) 4.551 1.164 ( 0.765 1.172 5.548) 5.722 1.887 ( -2.442 -2.998 3.223) 5.034 2.105 ( -4.680 5.713 7.364) 10.429 2.473 ( -8.064 -1.304 7.659) 11.198 2.992 ( 5.721 2.789 -4.641) 7.877 3.518 ( -9.524 -10.690 1.883) 14.441 3.836 ( 3.623 -3.996 -0.974) 5.481 4.250 ( -12.178 -11.137 -4.619) 17.137 4.765 ( 0.838 1.607 -4.147) 4.525 5.280 ( 7.427 -7.072 4.288) 11.116 5.587 ( -1.779 4.357 3.992) 6.171 5.971 ( 6.569 7.627 -3.388) 10.621 6.307 ( 5.432 -1.543 2.384) 6.129 6.853 ( -5.621 5.728 7.121) 10.729 7.217 ( 1.850 3.250 -4.644) 5.963 10.373 ( 1.507 -4.404 0.172) 4.658 11.266 ( 0.364 1.450 0.693) 1.648 11.332 ( 0.514 1.035 -0.548) 1.279 11.383 ( 4.023 -1.138 -0.053) 4.181 11.552 ( -4.709 2.940 0.347) 5.562 11.720 ( 2.897 1.726 1.901) 3.871 11.879 ( -7.708 -2.721 8.360) 11.692 12.258 ( 0.125 -3.056 -11.072) 11.486 ======================= Grid point 40 (23/100) ======================= q-point: ( 0.46 -0.04 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -4.850 4.850 2.930) 7.458 1.203 ( 0.767 -0.767 6.482) 6.572 1.813 ( 0.046 -0.046 2.685) 2.686 2.234 ( -3.886 3.886 4.172) 6.900 2.249 ( -8.038 8.038 14.769) 18.637 3.117 ( -4.717 4.717 2.823) 7.244 3.279 ( 6.674 -6.674 1.561) 9.567 3.853 ( 7.759 -7.759 -6.730) 12.872 3.928 ( -1.026 1.026 -2.938) 3.277 4.794 ( -1.960 1.960 -2.130) 3.496 5.298 ( 13.659 -13.659 3.797) 19.687 5.604 ( -8.347 8.347 5.443) 13.000 6.127 ( -0.694 0.694 -9.897) 9.946 6.353 ( 5.237 -5.237 5.379) 9.154 6.862 ( -6.351 6.351 8.792) 12.569 7.280 ( -1.097 1.097 -4.122) 4.405 10.336 ( 4.113 -4.113 -0.057) 5.817 11.326 ( 1.193 -1.193 0.025) 1.687 11.342 ( -1.345 1.345 -1.071) 2.182 11.386 ( 2.967 -2.967 0.681) 4.250 11.584 ( -4.193 4.193 2.643) 6.492 11.664 ( -3.440 3.440 7.760) 9.159 11.836 ( 1.162 -1.162 1.900) 2.512 12.200 ( 0.187 -0.187 -11.258) 11.261 ======================= Grid point 42 (24/100) ======================= q-point: ( 0.33 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -0.000 3.339 1.297) 3.582 1.032 ( -0.000 6.917 4.010) 7.995 1.798 ( -0.000 7.665 6.715) 10.190 1.913 ( -0.000 9.130 7.890) 12.067 2.388 ( -0.000 6.543 4.102) 7.723 2.969 ( -0.000 7.603 2.153) 7.902 3.631 ( -0.000 8.924 -0.596) 8.944 3.934 ( 0.000 -1.390 -5.903) 6.064 4.431 ( -0.000 4.570 -2.515) 5.217 4.967 ( 0.000 0.172 -13.314) 13.315 5.223 ( -0.000 -1.027 3.996) 4.126 5.526 ( -0.000 -2.431 6.102) 6.568 5.839 ( 0.000 -12.201 0.993) 12.241 6.246 ( -0.000 -3.655 6.848) 7.762 6.648 ( -0.000 10.102 7.143) 12.372 7.299 ( 0.000 -2.108 -6.601) 6.929 10.413 ( 0.000 -1.345 0.348) 1.389 11.234 ( -0.000 1.896 0.429) 1.944 11.329 ( 0.000 -0.225 -0.796) 0.827 11.402 ( 0.000 -4.254 -0.604) 4.296 11.539 ( -0.000 4.082 -1.264) 4.273 11.651 ( -0.000 -0.848 3.896) 3.987 11.758 ( -0.000 7.013 6.521) 9.577 12.522 ( 0.000 -0.864 -13.310) 13.338 ======================= Grid point 43 (25/100) ======================= q-point: ( 0.33 -0.04 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 3.564 3.133 -1.198) 4.894 1.187 ( 1.163 6.928 -1.453) 7.173 1.809 ( -3.939 -0.517 6.827) 7.899 2.177 ( 3.556 10.688 1.605) 11.378 2.494 ( 0.357 6.313 5.123) 8.138 2.979 ( 0.258 -5.262 -6.204) 8.139 3.684 ( -11.470 2.787 0.391) 11.810 3.778 ( -7.516 -0.815 -2.488) 7.959 4.261 ( -11.355 -10.479 7.628) 17.232 4.950 ( -0.303 1.539 -13.262) 13.354 5.240 ( -12.548 10.717 -1.389) 16.560 5.517 ( 1.303 4.328 6.420) 7.851 5.827 ( 14.124 -7.727 1.841) 16.204 6.243 ( 2.866 0.038 3.244) 4.329 6.920 ( 8.794 7.799 1.598) 11.862 7.293 ( 2.252 -1.161 -6.846) 7.300 10.355 ( -4.516 0.040 0.310) 4.527 11.277 ( -1.481 2.469 -0.587) 2.939 11.333 ( 1.214 -2.162 -0.444) 2.519 11.346 ( 0.905 0.186 -0.892) 1.284 11.605 ( 2.988 -1.003 1.528) 3.503 11.659 ( 1.281 3.033 0.669) 3.359 11.874 ( -3.048 6.105 5.963) 9.062 12.399 ( -3.867 -7.134 -10.304) 13.116 ======================= Grid point 44 (26/100) ======================= q-point: ( 0.33 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 0.077 1.041 -2.490) 2.700 1.372 ( 4.405 6.197 -4.128) 8.651 1.663 ( -7.074 -2.598 6.295) 9.819 2.370 ( 1.394 4.300 -2.042) 4.960 2.684 ( 4.137 4.567 4.283) 7.504 2.898 ( 1.578 1.255 -3.371) 3.928 3.262 ( -13.336 -11.749 1.056) 17.804 3.745 ( -10.362 10.465 1.406) 14.794 3.899 ( -7.538 -3.913 1.204) 8.578 5.017 ( 1.586 4.054 -7.607) 8.765 5.157 ( -10.919 4.514 -3.005) 12.191 5.610 ( -8.234 10.966 9.664) 16.776 5.954 ( 14.234 -9.885 -0.916) 17.354 6.303 ( 2.391 -0.228 1.888) 3.055 7.204 ( 8.946 1.558 -1.370) 9.184 7.310 ( 2.308 -2.721 -6.707) 7.597 10.268 ( -5.373 2.095 0.193) 5.770 11.288 ( -1.868 3.154 -0.772) 3.747 11.330 ( -0.262 -1.117 0.651) 1.319 11.354 ( 0.034 0.325 0.117) 0.347 11.687 ( 4.616 1.999 -0.863) 5.104 11.770 ( 1.114 3.923 2.158) 4.614 11.865 ( -6.075 2.925 2.539) 7.205 12.167 ( -1.052 -9.167 -7.772) 12.065 ======================= Grid point 48 (27/100) ======================= q-point: ( 0.33 -0.04 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -8.175 2.276 1.693) 8.654 1.028 ( -1.325 5.530 8.600) 10.310 1.661 ( -6.773 3.170 10.020) 12.503 1.798 ( -7.818 6.465 12.148) 15.827 2.155 ( -12.862 -4.070 6.709) 15.067 2.817 ( -14.023 11.500 7.633) 19.676 3.341 ( -5.704 -10.967 6.044) 13.760 3.914 ( -5.620 5.205 -4.114) 8.695 4.330 ( 9.199 -12.210 -13.598) 20.460 4.930 ( 0.666 -1.926 -11.432) 11.613 5.342 ( 2.721 4.665 2.594) 5.991 5.482 ( 2.901 -7.404 4.409) 9.093 6.156 ( 7.524 5.400 0.540) 9.277 6.294 ( 4.088 -4.901 10.854) 12.591 6.578 ( -4.529 6.246 9.456) 12.204 7.359 ( 2.232 0.551 -5.568) 6.024 10.415 ( 3.196 -3.681 0.219) 4.880 11.257 ( 0.304 4.487 1.672) 4.798 11.350 ( -0.290 0.989 -0.285) 1.070 11.419 ( -1.767 -1.781 1.040) 2.716 11.460 ( -5.159 1.451 1.362) 5.529 11.560 ( -2.791 -1.541 3.524) 4.752 11.785 ( 3.209 2.159 2.203) 4.451 12.448 ( -5.440 -0.389 -15.231) 16.178 ======================= Grid point 50 (28/100) ======================= q-point: ( 0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -0.000 4.635 5.891) 7.496 0.781 ( -0.000 14.596 1.756) 14.701 1.438 ( -0.000 13.745 5.997) 14.996 1.536 ( -0.000 15.724 11.188) 19.299 2.160 ( -0.000 13.714 1.145) 13.762 2.576 ( -0.000 16.246 2.009) 16.370 3.421 ( -0.000 11.871 3.560) 12.394 3.939 ( -0.000 14.236 -7.537) 16.109 4.651 ( 0.000 -14.997 -7.350) 16.701 5.162 ( 0.000 -0.564 -7.254) 7.276 5.283 ( 0.000 -6.540 -1.060) 6.625 5.487 ( 0.000 -6.129 5.158) 8.011 6.032 ( 0.000 -5.627 3.390) 6.569 6.114 ( -0.000 -5.838 15.040) 16.133 6.275 ( -0.000 10.818 8.682) 13.871 7.446 ( 0.000 -2.768 -3.720) 4.637 10.449 ( 0.000 -2.722 0.143) 2.726 11.185 ( -0.000 2.441 0.837) 2.580 11.335 ( -0.000 0.919 -0.186) 0.937 11.397 ( -0.000 11.034 3.088) 11.458 11.436 ( 0.000 0.120 -0.225) 0.255 11.569 ( 0.000 -2.230 -0.655) 2.324 11.706 ( 0.000 -3.923 2.119) 4.458 12.781 ( 0.000 3.293 -17.730) 18.034 ======================= Grid point 51 (29/100) ======================= q-point: ( 0.20 -0.05 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 6.894 3.615 3.781) 8.654 1.092 ( 3.757 9.835 -4.311) 11.377 1.647 ( -2.631 4.085 6.852) 8.400 1.845 ( 5.793 14.879 4.376) 16.556 2.287 ( -3.459 9.746 2.887) 10.737 2.985 ( 5.914 10.816 2.114) 12.507 3.469 ( -16.549 13.333 0.569) 21.259 4.009 ( -5.219 -6.812 -6.478) 10.752 4.322 ( -10.819 -9.965 1.936) 14.836 5.053 ( -9.016 0.602 2.309) 9.327 5.231 ( -5.140 -1.983 -10.977) 12.282 5.369 ( 1.525 2.496 1.756) 3.411 5.877 ( 3.060 -4.872 10.134) 11.653 6.224 ( 13.110 -2.736 0.298) 13.396 6.659 ( 11.152 13.767 3.404) 18.041 7.419 ( 1.112 -0.928 -4.123) 4.370 10.368 ( -3.700 -1.787 0.071) 4.109 11.242 ( 0.897 1.413 0.250) 1.692 11.361 ( 0.841 -0.002 -0.965) 1.281 11.407 ( -1.220 -1.860 -1.073) 2.470 11.516 ( -2.110 1.927 2.983) 4.131 11.612 ( 1.359 7.661 1.423) 7.910 11.693 ( 3.211 -1.339 1.912) 3.970 12.704 ( -4.799 -5.069 -9.649) 11.909 ======================= Grid point 52 (30/100) ======================= q-point: ( 0.20 -0.05 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -0.267 3.182 1.875) 3.703 1.288 ( 2.183 6.246 -3.074) 7.296 1.630 ( -1.208 -0.944 3.725) 4.028 2.209 ( 4.548 11.151 2.636) 12.328 2.452 ( 3.291 8.142 3.339) 9.395 3.094 ( -1.204 -5.731 -5.347) 7.930 3.374 ( -17.161 11.283 1.461) 20.589 3.558 ( -15.952 -9.957 1.501) 18.864 3.955 ( -5.134 -8.201 4.050) 10.489 4.953 ( -17.191 13.792 -4.316) 22.458 5.143 ( -3.043 4.501 0.184) 5.436 5.395 ( -1.503 -3.281 -1.025) 3.752 5.970 ( 6.691 0.968 6.545) 9.410 6.398 ( 13.669 -6.885 -1.662) 15.395 7.126 ( 12.562 8.245 0.066) 15.027 7.442 ( 1.825 -0.191 -4.207) 4.590 10.253 ( -4.998 -0.793 0.101) 5.062 11.248 ( -3.574 2.471 -1.331) 4.544 11.352 ( -0.037 -1.925 0.156) 1.932 11.369 ( 1.125 -0.998 -0.380) 1.551 11.554 ( -1.533 4.886 4.010) 6.504 11.719 ( -0.770 3.640 0.403) 3.742 11.772 ( 3.353 1.450 0.569) 3.697 12.470 ( -4.336 -8.049 -6.149) 11.018 ======================= Grid point 53 (31/100) ======================= q-point: ( 0.20 -0.05 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( -4.343 4.343 1.490) 6.321 1.401 ( -1.725 1.725 5.344) 5.875 1.582 ( 1.195 -1.195 -4.826) 5.113 2.384 ( -2.045 2.045 -0.166) 2.897 2.746 ( 4.738 -4.738 1.822) 6.944 2.762 ( -5.287 5.287 5.257) 9.140 3.268 ( 3.062 -3.062 -7.621) 8.766 3.361 ( -18.575 18.575 5.028) 26.746 3.826 ( 1.506 -1.506 2.010) 2.928 4.919 ( -15.529 15.529 -5.408) 22.617 5.220 ( -6.911 6.911 12.944) 16.219 5.281 ( 2.455 -2.455 -8.534) 9.214 6.052 ( 1.066 -1.066 4.605) 4.845 6.465 ( 10.866 -10.866 -2.072) 15.506 7.349 ( 3.942 -3.942 -0.329) 5.585 7.459 ( 1.198 -1.198 -4.537) 4.843 10.187 ( -2.519 2.519 0.038) 3.562 11.238 ( -4.271 4.271 -1.426) 6.206 11.322 ( 1.305 -1.305 0.787) 2.006 11.376 ( 1.117 -1.117 -0.141) 1.587 11.600 ( -4.969 4.969 4.384) 8.282 11.740 ( -4.292 4.292 -0.633) 6.103 11.832 ( 1.952 -1.952 -0.157) 2.765 12.326 ( 4.350 -4.350 -5.110) 7.997 ======================= Grid point 58 (32/100) ======================= q-point: ( 0.20 -0.05 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( -11.874 11.874 -1.786) 16.887 0.756 ( -10.298 10.298 9.398) 17.332 1.265 ( -14.564 14.564 15.601) 25.838 1.427 ( -6.169 6.169 10.328) 13.520 1.735 ( -8.225 8.225 2.720) 11.946 2.527 ( -6.267 6.267 2.644) 9.249 3.134 ( 0.283 -0.283 5.645) 5.659 3.800 ( -13.620 13.620 -7.688) 20.740 4.852 ( 12.946 -12.946 -10.441) 21.076 5.147 ( -0.443 0.443 -7.971) 7.996 5.318 ( 0.499 -0.499 -2.635) 2.728 5.568 ( 5.913 -5.913 -2.143) 8.633 6.034 ( 6.671 -6.671 25.234) 26.940 6.197 ( -1.684 1.684 3.095) 3.906 6.331 ( 0.510 -0.510 16.495) 16.511 7.485 ( 1.733 -1.733 -3.345) 4.146 10.473 ( 2.874 -2.874 0.338) 4.078 11.180 ( -2.804 2.804 3.071) 5.016 11.249 ( -6.185 6.185 1.261) 8.837 11.340 ( -0.741 0.741 0.506) 1.164 11.418 ( 0.013 -0.013 -1.559) 1.559 11.580 ( 2.859 -2.859 0.508) 4.075 11.795 ( 0.362 -0.362 1.139) 1.249 12.664 ( -8.296 8.296 -25.104) 27.710 ======================= Grid point 59 (33/100) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( -0.000 21.102 0.000) 21.102 0.442 ( -0.000 16.751 0.000) 16.751 0.825 ( -0.000 38.972 0.000) 38.972 1.190 ( -0.000 2.405 0.000) 2.405 1.953 ( -0.000 10.411 0.000) 10.411 2.376 ( -0.000 5.473 0.000) 5.473 3.157 ( -0.000 8.408 0.000) 8.408 3.871 ( -0.000 6.627 0.000) 6.627 4.966 ( 0.000 -12.224 -0.000) 12.224 5.370 ( -0.000 3.558 0.000) 3.558 5.380 ( 0.000 -9.293 -0.000) 9.293 5.419 ( -0.000 0.164 0.000) 0.164 5.783 ( -0.000 4.975 0.000) 4.975 6.057 ( -0.000 1.739 0.000) 1.739 6.098 ( 0.000 -0.332 -0.000) 0.332 7.535 ( 0.000 -2.660 -0.000) 2.660 10.499 ( 0.000 -2.392 -0.000) 2.392 11.119 ( -0.000 2.658 0.000) 2.658 11.175 ( -0.000 7.853 0.000) 7.853 11.326 ( -0.000 0.227 0.000) 0.227 11.452 ( 0.000 -0.631 -0.000) 0.631 11.608 ( 0.000 -1.067 -0.000) 1.067 11.760 ( 0.000 -3.076 -0.000) 3.076 13.047 ( 0.000 -2.209 -0.000) 2.209 ======================= Grid point 60 (34/100) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 12.851 -0.155 0.000) 12.852 0.908 ( 9.471 14.275 0.000) 17.131 1.400 ( 2.825 13.165 0.000) 13.465 1.511 ( 7.881 14.645 0.000) 16.631 1.981 ( -10.647 16.953 0.000) 20.019 2.703 ( 10.020 12.712 0.000) 16.186 3.196 ( -12.978 11.178 -0.000) 17.128 4.040 ( 0.004 5.356 0.000) 5.356 4.665 ( -8.286 -17.454 -0.000) 19.321 5.140 ( -2.493 -10.088 -0.000) 10.392 5.309 ( -7.778 -6.088 -0.000) 9.877 5.452 ( 2.506 2.490 0.000) 3.533 5.705 ( -5.270 2.197 -0.000) 5.709 6.262 ( 11.983 1.839 0.000) 12.124 6.341 ( 13.398 12.110 0.000) 18.060 7.481 ( -0.101 -1.716 -0.000) 1.718 10.415 ( -3.056 -2.882 -0.000) 4.201 11.200 ( 2.006 2.438 0.000) 3.158 11.350 ( 0.693 1.358 0.000) 1.524 11.399 ( 3.641 8.850 0.000) 9.570 11.422 ( -1.211 0.032 -0.000) 1.211 11.529 ( -3.559 -2.248 -0.000) 4.210 11.741 ( 3.580 -3.476 0.000) 4.990 12.917 ( -5.619 -4.831 -0.000) 7.411 ======================= Grid point 61 (35/100) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 2.815 -0.503 0.000) 2.859 1.223 ( 2.540 6.622 0.000) 7.093 1.558 ( 2.515 2.966 0.000) 3.889 1.930 ( 7.206 13.627 0.000) 15.415 2.217 ( 1.388 12.765 0.000) 12.840 3.060 ( -6.594 7.285 -0.000) 9.827 3.149 ( -1.581 10.021 0.000) 10.145 3.932 ( -17.046 -22.228 -0.000) 28.011 4.064 ( -4.032 -6.119 -0.000) 7.328 4.764 ( -17.017 1.731 -0.000) 17.104 5.140 ( -5.120 -2.115 -0.000) 5.540 5.528 ( -0.177 -1.599 -0.000) 1.608 5.805 ( 7.505 3.785 0.000) 8.406 6.509 ( 12.101 -1.379 0.000) 12.179 6.895 ( 14.816 14.378 0.000) 20.645 7.478 ( 1.007 0.250 0.000) 1.038 10.289 ( -4.162 -2.674 -0.000) 4.947 11.239 ( -1.470 0.069 -0.000) 1.471 11.381 ( -0.017 -0.128 -0.000) 0.129 11.392 ( -0.595 -0.374 -0.000) 0.703 11.438 ( -1.439 0.957 -0.000) 1.728 11.612 ( 0.335 5.879 0.000) 5.888 11.771 ( 4.608 -0.778 0.000) 4.673 12.678 ( -6.448 -6.717 -0.000) 9.311 ======================= Grid point 62 (36/100) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( -5.975 2.487 -0.000) 6.472 1.333 ( 1.634 1.286 0.000) 2.080 1.634 ( 1.482 0.346 0.000) 1.522 2.282 ( 5.560 7.975 0.000) 9.722 2.480 ( 2.374 11.058 0.000) 11.310 2.914 ( -13.054 3.194 -0.000) 13.439 3.120 ( -13.592 -11.733 -0.000) 17.956 3.380 ( 0.027 1.561 0.000) 1.561 3.932 ( 6.624 -11.608 -0.000) 13.365 4.615 ( -21.278 19.064 -0.000) 28.568 5.038 ( -1.530 -1.197 -0.000) 1.942 5.445 ( 0.016 -4.085 -0.000) 4.085 5.972 ( 2.150 2.264 0.000) 3.122 6.647 ( 8.449 -4.915 0.000) 9.774 7.344 ( 8.979 5.098 0.000) 10.325 7.509 ( 1.058 0.227 0.000) 1.082 10.173 ( -3.111 -0.979 -0.000) 3.261 11.195 ( -3.087 1.730 -0.000) 3.538 11.349 ( 0.096 -2.012 -0.000) 2.014 11.393 ( 0.974 -0.517 0.000) 1.103 11.465 ( -2.256 3.628 0.000) 4.272 11.662 ( -2.812 3.395 -0.000) 4.409 11.854 ( 2.976 -0.006 0.000) 2.976 12.475 ( -1.141 -5.141 -0.000) 5.266 ======================= Grid point 67 (37/100) ======================= q-point: (-0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 0.000 0.000 -21.860) 21.860 0.422 ( 0.000 0.000 -21.860) 21.860 0.648 ( 0.000 0.000 -33.234) 33.234 1.312 ( 0.000 0.000 -11.083) 11.083 1.312 ( 0.000 0.000 -11.083) 11.083 2.628 ( -0.000 -0.000 0.783) 0.783 3.133 ( 0.000 0.000 -6.134) 6.134 3.133 ( 0.000 0.000 -6.134) 6.134 5.190 ( -0.000 -0.000 1.707) 1.707 5.190 ( -0.000 -0.000 1.707) 1.707 5.289 ( -0.000 -0.000 11.076) 11.076 5.520 ( -0.000 -0.000 19.700) 19.700 6.114 ( 0.000 0.000 -10.905) 10.905 6.244 ( 0.000 0.000 -10.962) 10.962 7.123 ( -0.000 -0.000 0.003) 0.003 7.534 ( -0.000 -0.000 3.236) 3.236 10.536 ( 0.000 0.000 -1.178) 1.178 11.110 ( 0.000 0.000 -1.940) 1.940 11.110 ( 0.000 0.000 -1.940) 1.940 11.327 ( 0.000 0.000 -0.213) 0.213 11.327 ( 0.000 0.000 -0.213) 0.213 11.803 ( 0.000 0.000 -1.287) 1.287 11.803 ( 0.000 0.000 -1.287) 1.287 11.846 ( -0.000 -0.000 1.508) 1.508 ======================= Grid point 69 (38/100) ======================= q-point: (-0.07 -0.07 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 9.504 9.504 8.364) 15.830 0.978 ( 1.307 1.307 -4.486) 4.852 1.564 ( 3.852 3.852 -7.403) 9.191 1.767 ( 10.473 10.473 -8.515) 17.084 2.047 ( 8.288 8.288 -6.261) 13.288 2.943 ( 11.188 11.188 -3.282) 16.159 3.076 ( -3.046 -3.046 -4.491) 6.223 4.039 ( 1.662 1.662 1.713) 2.908 4.269 ( -17.715 -17.715 10.456) 27.147 5.033 ( -17.156 -17.156 -7.726) 25.462 5.146 ( -1.876 -1.876 8.196) 8.615 5.379 ( 4.001 4.001 1.077) 5.760 5.951 ( 0.828 0.828 -14.519) 14.566 6.415 ( 6.950 6.950 4.079) 10.642 6.645 ( 12.954 12.954 -3.408) 18.635 7.445 ( -0.197 -0.197 3.294) 3.306 10.345 ( -3.522 -3.522 0.322) 4.991 11.257 ( 0.050 0.050 -2.222) 2.223 11.361 ( 0.839 0.839 0.068) 1.188 11.400 ( -0.489 -0.489 0.365) 0.782 11.479 ( -1.634 -1.634 -1.805) 2.932 11.507 ( 5.546 5.546 -1.115) 7.922 11.787 ( 0.245 0.245 -0.682) 0.765 12.684 ( -3.893 -3.893 11.235) 12.512 ======================= Grid point 70 (39/100) ======================= q-point: (-0.07 -0.07 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( -2.641 -2.641 -4.573) 5.904 1.254 ( 5.928 5.928 2.957) 8.890 1.637 ( -0.096 -0.096 -2.319) 2.323 2.165 ( 9.741 9.741 -6.999) 15.451 2.351 ( 7.047 7.047 -4.265) 10.840 2.918 ( -4.174 -4.174 -3.788) 7.014 3.241 ( 4.136 4.136 3.491) 6.811 3.511 ( -19.909 -19.909 0.578) 28.162 4.065 ( 0.238 0.238 2.343) 2.368 4.490 ( -9.981 -9.981 -2.075) 14.267 5.110 ( 0.736 0.736 -1.931) 2.194 5.431 ( -1.824 -1.824 3.184) 4.098 6.019 ( 2.081 2.081 -8.419) 8.919 6.628 ( 3.721 3.721 3.963) 6.587 7.168 ( 12.217 12.217 -0.165) 17.278 7.463 ( 0.872 0.872 3.313) 3.535 10.213 ( -3.183 -3.183 0.289) 4.510 11.183 ( -2.341 -2.341 1.151) 3.505 11.379 ( -0.744 -0.744 0.137) 1.061 11.392 ( 0.689 0.689 -0.029) 0.976 11.478 ( 0.613 0.613 -5.124) 5.197 11.627 ( 0.917 0.917 -0.652) 1.452 11.834 ( 1.848 1.848 0.153) 2.619 12.504 ( -4.295 -4.295 6.710) 9.051 ======================= Grid point 71 (40/100) ======================= q-point: (-0.07 -0.07 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 0.000 0.000 -6.299) 6.299 1.386 ( 0.000 0.000 -3.372) 3.372 1.610 ( 0.000 0.000 3.952) 3.952 2.419 ( 0.000 0.000 -5.438) 5.438 2.509 ( 0.000 0.000 -4.623) 4.623 2.879 ( 0.000 0.000 -1.377) 1.377 2.971 ( 0.000 0.000 -7.412) 7.412 3.304 ( 0.000 0.000 8.476) 8.476 4.070 ( 0.000 0.000 4.170) 4.170 4.293 ( 0.000 0.000 0.636) 0.636 5.165 ( 0.000 0.000 -14.187) 14.187 5.344 ( 0.000 0.000 9.155) 9.155 6.064 ( 0.000 0.000 -6.342) 6.342 6.698 ( 0.000 0.000 3.598) 3.598 7.431 ( 0.000 0.000 0.604) 0.604 7.486 ( 0.000 0.000 3.376) 3.376 10.139 ( 0.000 0.000 0.194) 0.194 11.139 ( 0.000 0.000 2.060) 2.060 11.355 ( 0.000 0.000 -0.553) 0.553 11.407 ( 0.000 0.000 -0.017) 0.017 11.491 ( 0.000 0.000 -5.111) 5.111 11.636 ( 0.000 0.000 -0.544) 0.544 11.876 ( 0.000 0.000 0.573) 0.573 12.415 ( 0.000 0.000 5.518) 5.518 ======================= Grid point 76 (41/100) ======================= q-point: (-0.21 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 0.000 3.370 -15.686) 16.044 0.870 ( 0.000 -4.989 -15.673) 16.447 1.455 ( 0.000 -15.176 -16.427) 22.364 1.564 ( 0.000 -1.679 -16.793) 16.877 1.828 ( 0.000 -23.273 -11.532) 25.973 2.549 ( 0.000 2.543 -5.476) 6.038 3.363 ( 0.000 -6.355 -9.233) 11.209 3.519 ( 0.000 -17.582 -2.529) 17.763 4.746 ( -0.000 18.725 16.520) 24.971 5.026 ( -0.000 3.523 8.893) 9.565 5.212 ( -0.000 -4.304 5.180) 6.735 5.422 ( 0.000 -12.158 8.170) 14.648 6.330 ( 0.000 6.506 -9.648) 11.637 6.361 ( 0.000 0.549 -9.558) 9.574 6.814 ( -0.000 24.222 -12.829) 27.410 7.417 ( -0.000 2.949 5.799) 6.505 10.526 ( -0.000 3.774 -1.649) 4.118 11.172 ( 0.000 -1.612 -1.783) 2.404 11.254 ( 0.000 -9.036 -2.564) 9.393 11.338 ( 0.000 -0.076 -1.203) 1.205 11.392 ( 0.000 -3.846 -0.368) 3.864 11.645 ( -0.000 5.880 -1.030) 5.969 11.814 ( 0.000 2.503 -2.766) 3.731 12.175 ( 0.000 -19.292 11.157) 22.286 ======================= Grid point 79 (42/100) ======================= q-point: (-0.21 -0.08 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 3.451 7.670 0.295) 8.416 1.098 ( 4.338 0.172 -1.653) 4.645 1.737 ( 0.250 -2.244 -5.613) 6.050 2.129 ( 7.464 10.730 -8.822) 15.770 2.348 ( 10.996 1.716 -5.021) 12.210 3.100 ( -3.378 1.272 1.566) 3.934 3.216 ( 8.199 -11.186 -4.938) 14.722 3.762 ( -12.166 -10.061 4.641) 16.455 4.082 ( 3.085 -10.505 2.733) 11.285 4.870 ( -10.461 -15.891 -3.951) 19.431 4.979 ( 2.390 0.797 7.639) 8.044 5.527 ( 1.178 2.172 -10.336) 10.627 6.131 ( -3.226 3.665 -7.038) 8.566 6.371 ( 0.964 8.533 7.682) 11.522 6.942 ( 11.272 12.046 -2.386) 16.669 7.362 ( -0.498 2.095 4.599) 5.078 10.282 ( -2.167 -4.587 0.263) 5.080 11.237 ( -2.979 -2.971 -0.379) 4.224 11.365 ( -0.228 1.110 0.456) 1.222 11.381 ( -0.589 0.140 0.438) 0.747 11.570 ( 2.697 1.717 -4.087) 5.188 11.663 ( 5.820 -1.653 -3.988) 7.246 11.786 ( -1.128 3.021 -0.832) 3.331 12.406 ( -2.827 -4.069 11.624) 12.636 ======================= Grid point 80 (43/100) ======================= q-point: (-0.21 -0.08 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( -0.467 -0.420 -6.326) 6.357 1.352 ( 7.793 7.215 1.824) 10.775 1.607 ( -5.041 -5.807 -1.140) 7.774 2.404 ( 0.438 8.235 -5.499) 9.912 2.639 ( 12.080 3.938 -5.949) 14.030 2.936 ( -5.332 -4.411 1.220) 7.027 3.159 ( 1.458 -6.175 4.298) 7.663 3.332 ( -3.031 -13.501 -8.176) 16.072 3.905 ( -6.813 -0.795 4.631) 8.277 4.511 ( 10.447 -18.684 3.099) 21.629 5.118 ( 1.766 4.422 7.389) 8.790 5.522 ( -1.317 -0.913 -18.306) 18.376 6.162 ( -0.382 1.851 -5.182) 5.516 6.505 ( -3.331 6.957 9.279) 12.066 7.326 ( 4.212 8.528 1.093) 9.574 7.398 ( -0.736 2.035 3.643) 4.237 10.169 ( -0.610 -3.380 0.122) 3.437 11.142 ( 1.260 -3.814 1.467) 4.276 11.364 ( -1.016 0.439 -0.687) 1.303 11.393 ( -0.503 1.233 0.101) 1.335 11.624 ( 2.611 -0.707 -5.651) 6.265 11.682 ( 2.417 -3.663 -1.971) 4.810 11.840 ( -0.128 2.455 0.583) 2.527 12.280 ( -3.709 -0.560 8.747) 9.518 ======================= Grid point 84 (44/100) ======================= q-point: (-0.34 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 0.000 2.449 -7.422) 7.815 1.153 ( 0.000 0.250 -10.389) 10.392 1.823 ( 0.000 -5.473 -6.778) 8.712 1.949 ( 0.000 -5.246 -12.833) 13.864 2.345 ( 0.000 -9.977 -7.882) 12.715 2.853 ( 0.000 -12.237 -8.590) 14.951 3.554 ( 0.000 0.376 -1.345) 1.397 3.784 ( 0.000 -7.557 0.543) 7.576 4.221 ( -0.000 -0.270 11.261) 11.264 4.824 ( -0.000 3.658 4.502) 5.800 5.213 ( 0.000 -4.516 2.990) 5.416 5.533 ( 0.000 -9.208 3.254) 9.766 6.200 ( -0.000 17.886 -5.853) 18.819 6.481 ( -0.000 5.962 -2.048) 6.304 6.766 ( 0.000 4.776 -13.902) 14.699 7.236 ( -0.000 3.145 6.149) 6.906 10.473 ( -0.000 4.014 -1.263) 4.208 11.215 ( 0.000 -1.235 -0.140) 1.243 11.329 ( -0.000 -0.222 0.684) 0.719 11.428 ( 0.000 -4.659 0.121) 4.660 11.512 ( -0.000 4.823 -2.806) 5.580 11.654 ( 0.000 -8.166 -4.648) 9.396 11.825 ( 0.000 1.934 -4.734) 5.114 12.221 ( -0.000 -6.749 9.343) 11.525 ======================= Grid point 85 (45/100) ======================= q-point: (-0.34 -0.09 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -5.929 5.929 -12.958) 15.434 1.179 ( 2.067 -2.067 -10.485) 10.885 1.728 ( 4.205 -4.205 -6.792) 9.027 1.981 ( 5.155 -5.155 -17.080) 18.571 2.098 ( 5.708 -5.708 -10.410) 13.173 2.774 ( 8.227 -8.227 -10.321) 15.553 3.468 ( -2.722 2.722 -9.273) 10.041 3.743 ( 7.772 -7.772 -2.391) 11.249 4.229 ( -11.522 11.522 20.436) 26.137 4.837 ( -3.271 3.271 2.462) 5.240 5.275 ( 7.641 -7.641 1.174) 10.869 5.348 ( 7.950 -7.950 8.917) 14.349 6.385 ( -9.855 9.855 -5.874) 15.124 6.508 ( -0.222 0.222 -4.168) 4.180 6.886 ( -8.568 8.568 -11.144) 16.463 7.282 ( -1.245 1.245 6.537) 6.770 10.511 ( -4.736 4.736 -1.876) 6.956 11.262 ( 2.958 -2.958 0.906) 4.281 11.272 ( 2.928 -2.928 0.802) 4.217 11.424 ( 2.923 -2.923 -3.585) 5.471 11.451 ( 2.378 -2.378 -5.013) 6.037 11.614 ( -3.156 3.156 -1.360) 4.666 11.883 ( -1.037 1.037 -3.672) 3.954 12.101 ( 5.404 -5.404 6.495) 10.030 ======================= Grid point 88 (46/100) ======================= q-point: (-0.34 -0.09 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -0.890 6.882 -0.413) 6.951 1.201 ( 3.751 2.207 0.889) 4.442 1.792 ( -1.070 -7.342 -2.480) 7.823 2.309 ( 1.666 7.998 -1.064) 8.239 2.653 ( 7.586 4.080 -5.657) 10.305 2.863 ( -6.567 0.425 5.422) 8.527 3.406 ( 0.711 -16.534 -0.222) 16.551 3.615 ( 0.739 -6.555 -0.716) 6.636 4.059 ( -3.560 -17.014 -0.785) 17.400 4.797 ( 2.866 -8.370 2.558) 9.210 4.954 ( 2.428 -5.195 2.359) 6.200 5.799 ( 2.153 7.347 -13.662) 15.660 6.058 ( -5.460 10.108 5.917) 12.923 6.268 ( 0.888 0.374 2.303) 2.497 7.116 ( 3.146 10.171 0.376) 10.653 7.273 ( -1.026 4.882 2.162) 5.437 10.258 ( -0.193 -5.460 -0.067) 5.464 11.209 ( 0.665 -4.077 0.404) 4.151 11.358 ( -0.384 1.190 -0.141) 1.259 11.363 ( -0.223 1.489 0.080) 1.508 11.665 ( 1.149 0.246 -0.724) 1.381 11.738 ( 0.103 6.062 -0.191) 6.066 11.898 ( 3.179 -6.890 -5.667) 9.470 12.147 ( -3.860 -2.331 7.638) 8.869 ======================= Grid point 89 (47/100) ======================= q-point: ( 0.66 -0.09 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -4.757 4.757 -3.214) 7.456 1.320 ( -1.119 1.119 7.925) 8.081 1.663 ( 4.344 -4.344 -5.361) 8.153 2.429 ( -4.633 4.633 -1.907) 6.824 2.722 ( -5.139 5.139 6.805) 9.956 3.001 ( 5.612 -5.612 -5.817) 9.840 3.044 ( 2.154 -2.154 1.033) 3.217 3.648 ( 9.242 -9.242 -9.251) 16.014 3.725 ( 1.843 -1.843 6.972) 7.443 4.719 ( 18.524 -18.524 5.348) 26.737 4.974 ( -3.664 3.664 4.297) 6.731 5.893 ( -1.353 1.353 -20.391) 20.481 6.105 ( -8.360 8.360 8.570) 14.603 6.289 ( 0.873 -0.873 3.307) 3.529 7.249 ( -5.819 5.819 4.381) 9.322 7.333 ( -2.776 2.776 0.106) 3.927 10.193 ( 2.825 -2.825 -0.290) 4.006 11.180 ( 4.775 -4.775 1.181) 6.855 11.365 ( -0.950 0.950 -1.154) 1.771 11.375 ( -0.959 0.959 -0.015) 1.357 11.698 ( 0.920 -0.920 1.476) 1.968 11.807 ( 2.921 -2.921 -2.523) 4.840 11.826 ( -0.620 0.620 0.037) 0.878 12.078 ( -2.538 2.538 2.911) 4.621 ======================= Grid point 92 (48/100) ======================= q-point: (-0.47 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 0.000 2.975 -4.717) 5.576 1.254 ( 0.000 3.933 -4.391) 5.895 1.920 ( -0.000 -2.914 3.234) 4.353 2.203 ( 0.000 1.432 -7.930) 8.058 2.636 ( 0.000 -3.046 -6.677) 7.339 2.852 ( -0.000 5.202 5.610) 7.651 3.673 ( 0.000 -9.444 -1.813) 9.616 3.851 ( 0.000 -1.135 -0.136) 1.143 4.276 ( 0.000 -15.024 7.574) 16.825 4.763 ( 0.000 3.922 -7.572) 8.528 5.303 ( 0.000 -6.977 -1.064) 7.057 5.596 ( -0.000 -1.399 3.098) 3.399 5.903 ( -0.000 18.477 -1.019) 18.505 6.336 ( -0.000 6.449 1.299) 6.579 6.931 ( 0.000 1.927 -4.180) 4.602 7.136 ( 0.000 0.045 -2.123) 2.123 10.429 ( -0.000 2.221 -0.448) 2.265 11.247 ( 0.000 -2.238 -0.274) 2.254 11.318 ( -0.000 0.395 -0.014) 0.395 11.393 ( -0.000 5.201 0.386) 5.215 11.527 ( 0.000 -2.420 -0.721) 2.525 11.730 ( -0.000 3.300 -0.893) 3.419 12.082 ( 0.000 -9.717 -8.683) 13.031 12.115 ( -0.000 1.081 6.677) 6.764 ======================= Grid point 93 (49/100) ======================= q-point: (-0.47 -0.10 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -2.385 4.824 -8.466) 10.031 1.326 ( 0.472 2.561 -6.434) 6.941 1.824 ( -1.725 -3.377 3.742) 5.327 2.266 ( 4.535 1.779 -11.638) 12.617 2.484 ( -2.301 -9.176 -11.948) 15.240 3.017 ( 6.116 3.156 1.417) 7.027 3.418 ( -9.936 -0.580 5.097) 11.182 3.842 ( 2.725 -2.126 -0.853) 3.560 3.955 ( -7.466 -6.363 3.308) 10.353 4.848 ( 0.354 2.451 -8.836) 9.177 5.270 ( 7.496 -4.312 6.168) 10.622 5.486 ( 5.044 -11.861 2.386) 13.108 6.191 ( -10.712 18.241 -2.909) 21.353 6.446 ( -1.734 5.132 3.267) 6.326 7.015 ( 1.640 2.838 -11.422) 11.883 7.167 ( 2.088 -0.170 2.844) 3.533 10.440 ( -5.325 4.885 -1.054) 7.303 11.257 ( 3.551 -0.921 0.921) 3.783 11.311 ( 0.290 -2.334 1.549) 2.816 11.464 ( 1.135 2.847 -0.187) 3.071 11.544 ( 1.116 0.957 -3.085) 3.417 11.761 ( 2.282 -5.814 -5.068) 8.043 11.918 ( -1.351 -0.476 -5.244) 5.436 12.067 ( -2.817 -1.783 5.206) 6.183 ======================= Grid point 97 (50/100) ======================= q-point: ( 0.53 -0.10 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -5.793 7.492 -0.794) 9.503 1.178 ( 1.077 0.130 5.356) 5.465 1.809 ( 0.547 -4.771 1.362) 4.991 2.264 ( -2.562 10.180 4.873) 11.573 2.473 ( -10.654 1.765 8.837) 13.954 3.041 ( 9.858 1.743 -5.007) 11.193 3.289 ( -6.426 -12.002 2.165) 13.785 3.716 ( 6.961 -7.259 0.034) 10.057 4.007 ( -6.192 -12.695 -4.684) 14.881 4.839 ( -0.629 4.759 -2.133) 5.253 5.001 ( 12.617 -18.148 5.459) 22.767 5.734 ( -4.923 7.672 10.407) 13.835 6.130 ( 1.710 7.977 -10.891) 13.608 6.276 ( 2.086 -1.560 1.614) 3.064 7.005 ( -7.608 9.618 4.572) 13.088 7.288 ( 0.301 3.712 -2.991) 4.777 10.277 ( 1.937 -4.928 -0.261) 5.302 11.250 ( 4.355 -3.480 0.905) 5.648 11.354 ( -0.205 1.406 -0.626) 1.552 11.373 ( 0.172 0.163 -0.481) 0.536 11.624 ( -2.010 3.899 2.153) 4.887 11.758 ( -1.231 0.951 4.073) 4.360 11.820 ( -2.553 -2.026 4.217) 5.330 12.193 ( 1.010 -3.087 -10.536) 11.025 ======================= Grid point 100 (51/100) ======================= q-point: ( 0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -0.000 4.100 -1.494) 4.364 1.176 ( -0.000 7.551 -0.706) 7.584 1.851 ( -0.000 -0.285 6.945) 6.951 2.140 ( -0.000 12.216 1.289) 12.284 2.496 ( -0.000 5.054 4.695) 6.899 2.976 ( 0.000 -3.816 -5.803) 6.945 3.793 ( -0.000 3.137 0.765) 3.229 3.861 ( 0.000 -2.437 -3.815) 4.527 4.386 ( 0.000 -11.800 8.423) 14.498 4.961 ( 0.000 1.283 -16.356) 16.406 5.398 ( -0.000 15.372 -1.000) 15.405 5.476 ( 0.000 -2.414 1.168) 2.682 5.661 ( -0.000 -4.248 5.148) 6.674 6.218 ( -0.000 0.407 5.540) 5.555 6.827 ( -0.000 7.770 2.983) 8.323 7.270 ( 0.000 -1.021 -7.484) 7.554 10.404 ( -0.000 0.453 0.311) 0.549 11.287 ( -0.000 3.389 0.291) 3.401 11.320 ( 0.000 -3.718 -0.892) 3.824 11.333 ( 0.000 0.689 -1.669) 1.806 11.570 ( 0.000 -1.917 0.576) 2.002 11.653 ( -0.000 3.563 1.505) 3.868 11.904 ( -0.000 6.576 6.464) 9.221 12.440 ( 0.000 -7.216 -10.685) 12.894 ======================= Grid point 101 (52/100) ======================= q-point: ( 0.39 -0.11 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 0.672 4.373 -4.898) 6.600 1.321 ( 1.064 6.642 -3.000) 7.365 1.776 ( -4.337 -2.678 6.719) 8.433 2.345 ( 1.085 6.835 -4.811) 8.429 2.629 ( 1.564 7.708 6.213) 10.023 2.886 ( -0.159 -3.555 -7.076) 7.920 3.529 ( -12.806 -11.815 2.229) 17.566 3.870 ( -2.823 2.998 -1.627) 4.428 4.044 ( -6.134 -9.458 5.610) 12.592 4.999 ( -0.301 3.336 -12.131) 12.585 5.293 ( -3.715 -4.406 1.260) 5.900 5.652 ( 13.663 -8.157 0.519) 15.921 5.821 ( -10.182 21.174 0.586) 23.502 6.272 ( 1.171 3.004 5.756) 6.598 7.030 ( 8.149 3.802 0.203) 8.995 7.272 ( 1.487 -1.090 -8.001) 8.211 10.377 ( -5.289 2.551 -0.067) 5.873 11.278 ( 1.670 -2.044 -0.138) 2.643 11.323 ( 0.455 -0.573 0.072) 0.735 11.384 ( -0.844 4.010 0.176) 4.101 11.580 ( 4.406 -0.115 -1.084) 4.539 11.749 ( 0.870 5.432 0.297) 5.509 11.962 ( -3.350 2.826 4.595) 6.350 12.223 ( -3.630 -10.548 -8.654) 14.119 ======================= Grid point 102 (53/100) ======================= q-point: (-0.61 -0.11 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -2.932 2.932 -5.813) 7.141 1.440 ( -0.505 0.505 -6.248) 6.288 1.655 ( -2.297 2.297 8.358) 8.967 2.438 ( -2.635 2.635 -5.716) 6.823 2.691 ( 1.417 -1.417 -4.442) 4.873 3.044 ( -3.235 3.235 4.902) 6.705 3.068 ( -0.445 0.445 3.828) 3.879 3.873 ( -1.420 1.420 -1.355) 2.422 3.884 ( -2.718 2.718 -0.307) 3.856 5.070 ( -1.882 1.882 -13.114) 13.382 5.172 ( 0.927 -0.927 8.277) 8.381 5.703 ( 14.943 -14.943 -1.297) 21.173 5.924 ( -18.586 18.586 0.213) 26.286 6.322 ( -1.351 1.351 5.787) 6.094 7.183 ( 4.104 -4.104 1.310) 5.950 7.263 ( 1.143 -1.143 -10.143) 10.271 10.341 ( -5.394 5.394 -0.252) 7.633 11.289 ( 1.692 -1.692 1.524) 2.836 11.300 ( 1.701 -1.701 0.781) 2.529 11.420 ( -4.426 4.426 -0.700) 6.298 11.672 ( 3.693 -3.693 -1.744) 5.507 11.875 ( -3.102 3.102 3.244) 5.456 11.918 ( -3.984 3.984 -2.170) 6.038 12.008 ( 4.857 -4.857 -6.122) 9.200 ======================= Grid point 106 (54/100) ======================= q-point: ( 0.39 -0.11 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -8.742 8.742 -2.768) 12.669 1.083 ( -0.202 0.202 6.317) 6.323 1.708 ( -2.290 2.290 7.518) 8.186 1.979 ( -9.440 9.440 13.594) 19.053 2.157 ( -5.918 5.918 4.835) 9.665 3.030 ( -9.117 9.117 5.556) 14.039 3.186 ( 4.087 -4.087 6.627) 8.793 3.990 ( -1.904 1.904 -3.365) 4.309 4.046 ( 13.879 -13.879 -12.365) 23.197 4.927 ( -1.242 1.242 -11.222) 11.359 5.185 ( 16.977 -16.977 7.731) 25.223 5.477 ( -3.864 3.864 7.644) 9.397 6.195 ( 2.974 -2.974 11.188) 11.952 6.301 ( -5.561 5.561 -8.057) 11.259 6.730 ( -9.828 9.828 5.648) 15.003 7.366 ( -0.072 0.072 -4.802) 4.803 10.339 ( 3.714 -3.714 -0.293) 5.261 11.304 ( 2.109 -2.109 2.271) 3.748 11.357 ( -1.065 1.065 -0.479) 1.580 11.388 ( 0.696 -0.696 -0.696) 1.205 11.538 ( -4.914 4.914 2.130) 7.268 11.542 ( -1.305 1.305 5.032) 5.360 11.806 ( 0.253 -0.253 1.331) 1.379 12.438 ( 0.850 -0.850 -13.846) 13.898 ======================= Grid point 108 (55/100) ======================= q-point: ( 0.26 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -0.000 5.249 6.105) 8.051 1.046 ( -0.000 11.801 -3.896) 12.428 1.686 ( -0.000 5.158 5.726) 7.706 1.779 ( -0.000 16.261 5.068) 17.032 2.335 ( -0.000 6.682 1.793) 6.919 2.919 ( -0.000 14.245 2.309) 14.431 3.647 ( -0.000 11.141 -0.863) 11.174 4.075 ( 0.000 -2.472 -8.712) 9.056 4.427 ( 0.000 -8.321 3.463) 9.013 5.150 ( -0.000 2.265 3.070) 3.815 5.227 ( 0.000 3.075 -11.920) 12.310 5.409 ( -0.000 -2.258 3.566) 4.220 5.856 ( 0.000 -11.113 -2.010) 11.293 6.067 ( -0.000 -1.218 11.590) 11.654 6.536 ( -0.000 14.489 4.670) 15.223 7.407 ( 0.000 -1.259 -4.426) 4.601 10.407 ( 0.000 -1.478 0.187) 1.489 11.229 ( -0.000 2.333 0.141) 2.338 11.350 ( 0.000 0.433 -1.331) 1.399 11.420 ( 0.000 -2.254 -1.272) 2.588 11.553 ( -0.000 1.313 3.682) 3.909 11.575 ( -0.000 3.165 -0.319) 3.181 11.668 ( -0.000 3.957 3.517) 5.294 12.755 ( 0.000 -4.931 -10.415) 11.523 ======================= Grid point 109 (56/100) ======================= q-point: ( 0.26 -0.12 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 3.543 6.876 1.687) 7.917 1.255 ( 1.616 7.352 -5.320) 9.217 1.675 ( -3.059 -0.228 6.975) 7.620 2.137 ( 2.964 14.802 2.184) 15.253 2.429 ( -0.499 5.689 1.974) 6.042 3.078 ( 1.319 -0.479 -4.096) 4.330 3.684 ( -11.676 1.859 -0.343) 11.828 3.824 ( -10.688 -4.830 -2.062) 11.909 4.112 ( -9.772 -10.793 7.383) 16.324 5.159 ( -7.116 0.612 -5.278) 8.881 5.310 ( -9.980 12.900 -7.357) 17.893 5.427 ( -1.833 6.938 1.054) 7.253 5.782 ( 11.723 -4.931 3.964) 13.321 6.155 ( 10.037 -3.445 5.083) 11.766 6.894 ( 10.442 9.767 1.138) 14.343 7.408 ( 1.460 -0.303 -4.812) 5.038 10.349 ( -4.459 0.059 0.252) 4.466 11.286 ( -0.313 3.049 -0.376) 3.088 11.341 ( 0.895 -2.205 -0.378) 2.409 11.371 ( -0.932 -1.232 -1.775) 2.353 11.562 ( 0.997 2.101 2.857) 3.684 11.649 ( 3.155 1.606 0.341) 3.556 11.794 ( -1.972 7.081 2.620) 7.803 12.564 ( -4.512 -9.296 -6.777) 12.358 ======================= Grid point 110 (57/100) ======================= q-point: ( 0.26 -0.12 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -2.486 4.545 -1.285) 5.338 1.406 ( 0.992 6.139 0.755) 6.264 1.595 ( -2.536 -2.572 0.322) 3.627 2.401 ( -0.121 8.614 -1.182) 8.695 2.590 ( 5.405 6.115 4.250) 9.202 2.951 ( -6.993 -5.902 -1.277) 9.239 3.274 ( -5.604 -10.850 -2.106) 12.392 3.713 ( -15.560 13.270 1.526) 20.507 3.859 ( -4.099 -1.715 2.953) 5.335 5.061 ( -2.286 0.413 1.455) 2.742 5.273 ( -3.026 -1.096 -7.858) 8.491 5.505 ( -18.438 21.067 2.360) 28.095 5.956 ( 10.787 -4.584 0.341) 11.725 6.251 ( 9.278 -6.525 3.173) 11.779 7.212 ( 9.468 0.741 -0.076) 9.497 7.431 ( 1.561 -0.862 -5.128) 5.430 10.265 ( -5.425 2.297 0.097) 5.892 11.295 ( 0.079 -0.321 -0.071) 0.338 11.318 ( -1.480 -0.780 0.539) 1.758 11.361 ( -0.343 1.818 -0.687) 1.974 11.675 ( -1.383 7.315 1.953) 7.696 11.742 ( 4.110 -0.128 0.167) 4.116 11.844 ( -3.871 4.990 0.296) 6.322 12.291 ( -1.380 -10.206 -5.008) 11.452 ======================= Grid point 116 (58/100) ======================= q-point: ( 0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( -0.000 3.378 0.000) 3.378 0.798 ( -0.000 17.982 0.000) 17.982 1.385 ( -0.000 16.533 0.000) 16.533 1.410 ( -0.000 20.039 0.000) 20.039 2.159 ( -0.000 9.889 0.000) 9.889 2.572 ( -0.000 15.296 0.000) 15.296 3.382 ( -0.000 14.178 0.000) 14.178 4.043 ( -0.000 10.385 0.000) 10.385 4.706 ( 0.000 -15.694 -0.000) 15.694 5.182 ( 0.000 -9.322 -0.000) 9.322 5.333 ( 0.000 -4.461 -0.000) 4.461 5.430 ( -0.000 1.151 0.000) 1.151 5.900 ( -0.000 3.438 0.000) 3.438 6.046 ( 0.000 -5.638 -0.000) 5.638 6.182 ( -0.000 12.956 0.000) 12.956 7.482 ( 0.000 -2.449 -0.000) 2.449 10.448 ( 0.000 -2.637 -0.000) 2.637 11.177 ( -0.000 3.003 0.000) 3.003 11.341 ( -0.000 1.442 0.000) 1.442 11.361 ( -0.000 10.531 0.000) 10.531 11.439 ( 0.000 -0.533 -0.000) 0.533 11.580 ( 0.000 -1.570 -0.000) 1.570 11.683 ( 0.000 -4.524 -0.000) 4.524 12.981 ( 0.000 -4.757 -0.000) 4.757 ======================= Grid point 117 (59/100) ======================= q-point: ( 0.13 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 8.444 3.846 0.000) 9.279 1.152 ( 4.692 10.901 0.000) 11.868 1.567 ( -3.062 3.815 -0.000) 4.892 1.807 ( 5.626 16.228 0.000) 17.176 2.258 ( -4.559 10.792 0.000) 11.716 2.963 ( 5.997 12.569 0.000) 13.927 3.464 ( -17.821 15.191 -0.000) 23.417 4.088 ( -6.556 -2.843 -0.000) 7.146 4.283 ( -9.694 -21.139 -0.000) 23.256 5.028 ( -9.369 4.178 -0.000) 10.258 5.260 ( -5.131 -1.500 -0.000) 5.346 5.520 ( 2.474 3.802 0.000) 4.536 5.688 ( -0.649 -2.584 -0.000) 2.664 6.226 ( 16.615 -4.896 0.000) 17.322 6.624 ( 12.329 15.463 0.000) 19.776 7.459 ( 0.857 -0.552 0.000) 1.019 10.367 ( -3.583 -1.939 -0.000) 4.074 11.240 ( 0.854 2.013 0.000) 2.187 11.373 ( 0.604 -0.041 0.000) 0.605 11.424 ( -1.968 0.639 -0.000) 2.069 11.472 ( -1.648 -0.550 -0.000) 1.737 11.604 ( 0.315 9.108 0.000) 9.114 11.674 ( 4.709 -2.829 0.000) 5.493 12.802 ( -5.591 -7.368 -0.000) 9.250 ======================= Grid point 118 (60/100) ======================= q-point: ( 0.13 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( -0.819 4.544 0.000) 4.617 1.323 ( -0.945 4.005 0.000) 4.116 1.592 ( 2.288 1.049 0.000) 2.517 2.184 ( 4.419 12.620 0.000) 13.371 2.419 ( 2.225 8.287 0.000) 8.581 3.151 ( -1.613 -3.965 -0.000) 4.280 3.358 ( -18.432 12.761 -0.000) 22.418 3.541 ( -15.907 -13.341 -0.000) 20.761 3.910 ( -3.395 -7.883 -0.000) 8.583 5.013 ( -18.222 20.298 -0.000) 27.277 5.096 ( -5.763 -1.665 -0.000) 5.999 5.454 ( -1.341 -5.295 -0.000) 5.462 5.888 ( 7.103 4.510 0.000) 8.414 6.412 ( 15.305 -8.239 0.000) 17.381 7.125 ( 12.977 8.624 0.000) 15.581 7.484 ( 1.527 0.183 0.000) 1.537 10.252 ( -4.877 -0.885 -0.000) 4.957 11.263 ( -3.199 2.587 -0.000) 4.114 11.350 ( -0.354 -2.430 -0.000) 2.456 11.375 ( 0.723 -1.225 -0.000) 1.422 11.510 ( -2.046 5.824 0.000) 6.173 11.715 ( -1.489 4.382 0.000) 4.628 11.768 ( 4.821 1.025 0.000) 4.928 12.530 ( -4.652 -8.847 -0.000) 9.995 ======================= Grid point 119 (61/100) ======================= q-point: ( 0.13 -0.12 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -6.170 6.170 -0.000) 8.726 1.350 ( -1.044 1.044 -0.000) 1.476 1.630 ( 0.808 -0.808 0.000) 1.142 2.390 ( -3.285 3.285 -0.000) 4.646 2.708 ( -5.387 5.387 -0.000) 7.618 2.727 ( 5.452 -5.452 0.000) 7.711 3.312 ( -20.106 20.106 -0.000) 28.434 3.353 ( 3.684 -3.684 0.000) 5.211 3.792 ( 1.969 -1.969 0.000) 2.785 5.023 ( -1.074 1.074 -0.000) 1.518 5.045 ( -22.458 22.458 -0.000) 31.761 5.372 ( 2.854 -2.854 0.000) 4.036 6.000 ( -0.306 0.306 -0.000) 0.433 6.483 ( 11.983 -11.983 0.000) 16.946 7.352 ( 4.074 -4.074 0.000) 5.761 7.503 ( 0.804 -0.804 0.000) 1.137 10.186 ( -2.461 2.461 -0.000) 3.480 11.253 ( -3.730 3.730 -0.000) 5.275 11.315 ( 1.370 -1.370 0.000) 1.937 11.378 ( 0.889 -0.889 0.000) 1.257 11.556 ( -5.394 5.394 -0.000) 7.628 11.746 ( -5.030 5.030 -0.000) 7.114 11.833 ( 2.382 -2.382 0.000) 3.369 12.376 ( 4.527 -4.527 0.000) 6.402 ======================= Grid point 133 (62/100) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 0.000 0.000 -18.861) 18.861 0.803 ( 0.000 0.000 -18.861) 18.861 1.204 ( 0.000 0.000 -25.304) 25.304 1.571 ( 0.000 0.000 -15.823) 15.823 1.571 ( 0.000 0.000 -15.823) 15.823 2.623 ( 0.000 0.000 -0.936) 0.936 3.295 ( 0.000 0.000 -10.785) 10.785 3.295 ( 0.000 0.000 -10.785) 10.785 5.084 ( -0.000 -0.000 9.588) 9.588 5.090 ( -0.000 -0.000 25.931) 25.931 5.143 ( -0.000 -0.000 3.296) 3.296 5.143 ( -0.000 -0.000 3.296) 3.296 6.328 ( 0.000 0.000 -11.018) 11.018 6.435 ( 0.000 0.000 -9.267) 9.267 7.123 ( 0.000 0.000 -0.113) 0.113 7.448 ( -0.000 -0.000 5.732) 5.732 10.571 ( 0.000 0.000 -2.527) 2.527 11.153 ( 0.000 0.000 -2.335) 2.335 11.153 ( 0.000 0.000 -2.335) 2.335 11.338 ( 0.000 0.000 -1.150) 1.150 11.338 ( 0.000 0.000 -1.150) 1.150 11.807 ( -0.000 -0.000 2.659) 2.659 11.840 ( 0.000 0.000 -2.699) 2.699 11.840 ( 0.000 0.000 -2.699) 2.699 ======================= Grid point 136 (63/100) ======================= q-point: (-0.14 -0.14 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -1.454 -1.454 -6.803) 7.107 1.193 ( 8.552 8.552 3.336) 12.546 1.687 ( -3.261 -3.261 -2.689) 5.338 2.338 ( 8.598 8.598 -10.902) 16.331 2.428 ( 7.346 7.346 -3.115) 10.845 2.999 ( -4.596 -4.596 -4.057) 7.662 3.167 ( -0.744 -0.744 4.060) 4.194 3.515 ( -13.504 -13.504 -1.669) 19.171 3.980 ( -1.460 -1.460 6.791) 7.098 4.544 ( -13.319 -13.319 -3.675) 19.191 5.051 ( 4.475 4.475 6.436) 9.026 5.544 ( -0.404 -0.404 -13.844) 13.856 6.163 ( 0.406 0.406 -6.337) 6.363 6.501 ( 3.820 3.820 10.074) 11.431 7.174 ( 11.025 11.025 -0.508) 15.599 7.393 ( 1.034 1.034 3.616) 3.900 10.206 ( -3.086 -3.086 0.404) 4.383 11.166 ( -3.316 -3.316 0.517) 4.718 11.376 ( -0.218 -0.218 0.103) 0.325 11.391 ( 0.707 0.707 0.210) 1.022 11.599 ( 0.841 0.841 -7.533) 7.627 11.644 ( 0.720 0.720 -1.198) 1.572 11.831 ( 1.339 1.339 0.211) 1.905 12.340 ( -2.898 -2.898 10.189) 10.982 ======================= Grid point 137 (64/100) ======================= q-point: (-0.14 -0.14 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 0.000 0.000 -9.066) 9.066 1.470 ( -0.000 -0.000 -5.074) 5.074 1.506 ( 0.000 0.000 6.965) 6.965 2.552 ( 0.000 0.000 -8.400) 8.400 2.605 ( 0.000 0.000 -4.883) 4.883 2.910 ( 0.000 0.000 -1.745) 1.745 3.116 ( 0.000 0.000 10.930) 10.930 3.168 ( 0.000 0.000 -13.314) 13.314 3.942 ( 0.000 0.000 9.514) 9.514 4.279 ( 0.000 0.000 0.827) 0.827 5.167 ( 0.000 0.000 8.621) 8.621 5.509 ( 0.000 0.000 -21.517) 21.517 6.177 ( 0.000 0.000 -5.121) 5.121 6.574 ( 0.000 0.000 10.233) 10.233 7.414 ( 0.000 0.000 1.114) 1.114 7.418 ( 0.000 0.000 3.124) 3.124 10.135 ( 0.000 0.000 0.212) 0.212 11.102 ( 0.000 0.000 1.752) 1.752 11.369 ( 0.000 0.000 -0.891) 0.891 11.406 ( 0.000 0.000 0.162) 0.162 11.609 ( 0.000 0.000 -7.116) 7.116 11.649 ( 0.000 0.000 -0.766) 0.766 11.862 ( 0.000 0.000 0.802) 0.802 12.279 ( 0.000 0.000 8.459) 8.459 ======================= Grid point 142 (65/100) ======================= q-point: (-0.28 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 0.000 9.792 -13.812) 16.931 1.139 ( 0.000 -1.630 -12.805) 12.908 1.684 ( 0.000 -9.092 -7.308) 11.665 1.886 ( 0.000 -1.045 -17.657) 17.688 2.072 ( 0.000 -16.524 -13.430) 21.293 2.692 ( 0.000 -2.435 -9.828) 10.125 3.542 ( 0.000 -2.153 -9.175) 9.424 3.613 ( 0.000 -8.791 -6.628) 11.010 4.372 ( -0.000 13.517 22.813) 26.517 4.900 ( -0.000 4.081 3.383) 5.300 5.121 ( -0.000 -4.401 4.595) 6.363 5.290 ( 0.000 -14.878 6.162) 16.103 6.483 ( -0.000 9.704 -7.118) 12.034 6.507 ( 0.000 -0.087 -4.901) 4.902 6.986 ( -0.000 13.616 -7.764) 15.673 7.296 ( -0.000 2.819 6.867) 7.423 10.567 ( -0.000 5.222 -2.766) 5.909 11.193 ( 0.000 -0.962 -0.341) 1.021 11.265 ( 0.000 -6.214 0.985) 6.292 11.377 ( 0.000 -0.506 -2.624) 2.672 11.446 ( 0.000 -6.981 -4.870) 8.511 11.658 ( -0.000 5.870 -0.234) 5.875 11.878 ( 0.000 2.536 -4.124) 4.841 12.048 ( 0.000 -10.294 3.313) 10.814 ======================= Grid point 146 (66/100) ======================= q-point: (-0.28 -0.15 0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -2.649 4.711 -6.190) 8.217 1.278 ( 5.553 5.520 5.177) 9.387 1.644 ( -2.196 -7.534 -1.667) 8.022 2.490 ( -1.445 10.558 -2.867) 11.035 2.743 ( 10.632 3.880 -4.901) 12.334 2.877 ( -7.090 0.979 4.338) 8.369 3.104 ( -0.195 -13.869 1.247) 13.927 3.511 ( 0.834 -4.719 -8.887) 10.096 3.782 ( -3.309 -9.380 7.218) 12.289 4.470 ( 3.664 -17.662 1.134) 18.074 5.009 ( 0.435 4.038 3.283) 5.222 5.896 ( 1.135 3.151 -20.395) 20.668 6.211 ( -2.917 4.635 4.511) 7.095 6.282 ( 0.252 1.484 10.013) 10.125 7.304 ( 1.454 8.189 0.896) 8.365 7.355 ( -0.226 3.271 0.968) 3.419 10.168 ( -0.218 -3.522 0.045) 3.530 11.124 ( 0.461 -4.115 0.522) 4.173 11.377 ( -0.270 0.820 -0.661) 1.088 11.388 ( -0.253 1.060 0.394) 1.158 11.669 ( 0.838 -0.108 -0.507) 0.985 11.772 ( 1.679 -4.334 -5.128) 6.921 11.831 ( -0.137 2.192 0.424) 2.237 12.127 ( -1.936 0.158 6.098) 6.400 ======================= Grid point 150 (67/100) ======================= q-point: (-0.41 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 0.000 7.729 -8.521) 11.505 1.318 ( 0.000 2.337 -7.144) 7.517 1.842 ( 0.000 -5.137 3.179) 6.041 2.216 ( 0.000 0.201 -14.074) 14.076 2.522 ( 0.000 -8.182 -11.017) 13.723 2.944 ( -0.000 0.445 -0.257) 0.514 3.528 ( -0.000 -1.296 3.806) 4.020 3.797 ( 0.000 -3.503 -1.347) 3.754 4.055 ( 0.000 -8.027 6.589) 10.385 4.841 ( 0.000 3.999 -6.506) 7.636 5.166 ( 0.000 -7.032 1.659) 7.225 5.448 ( 0.000 -11.543 5.261) 12.686 6.307 ( -0.000 19.869 -5.408) 20.592 6.461 ( -0.000 5.153 4.014) 6.532 6.994 ( 0.000 5.474 -8.447) 10.065 7.148 ( -0.000 1.214 1.134) 1.661 10.501 ( -0.000 5.376 -1.687) 5.635 11.212 ( 0.000 -1.542 0.387) 1.589 11.308 ( 0.000 -2.126 1.433) 2.564 11.425 ( 0.000 -0.734 0.173) 0.754 11.563 ( -0.000 5.136 -2.359) 5.651 11.733 ( 0.000 -6.312 -3.815) 7.375 11.931 ( 0.000 -2.260 -5.936) 6.352 12.099 ( -0.000 -2.489 3.623) 4.396 ======================= Grid point 151 (68/100) ======================= q-point: (-0.41 -0.16 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( -7.492 7.492 -10.448) 14.880 1.349 ( 0.007 -0.007 -7.789) 7.789 1.758 ( 3.118 -3.118 2.854) 5.253 2.302 ( 4.406 -4.406 -17.041) 18.144 2.310 ( 1.698 -1.698 -12.380) 12.611 2.953 ( 6.199 -6.199 -7.991) 11.862 3.534 ( -8.464 8.464 6.998) 13.865 3.796 ( 3.285 -3.285 -2.805) 5.427 3.909 ( -2.156 2.156 9.150) 9.645 4.886 ( -1.597 1.597 -7.590) 7.919 5.175 ( 7.199 -7.199 9.095) 13.652 5.256 ( 8.539 -8.539 0.596) 12.090 6.490 ( -11.641 11.641 -5.217) 17.270 6.506 ( -1.282 1.282 3.972) 4.366 7.096 ( -4.350 4.350 -11.201) 12.779 7.164 ( -0.205 0.205 5.915) 5.922 10.553 ( -6.133 6.133 -2.477) 9.020 11.239 ( 2.401 -2.401 1.485) 3.707 11.246 ( 2.377 -2.377 1.645) 3.742 11.488 ( 2.950 -2.950 -3.072) 5.181 11.528 ( 0.941 -0.941 -2.285) 2.644 11.655 ( 1.338 -1.338 -3.213) 3.729 11.962 ( -1.724 1.724 -4.627) 5.230 12.032 ( 0.883 -0.883 1.104) 1.668 ======================= Grid point 155 (69/100) ======================= q-point: ( 0.59 -0.16 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( -7.990 7.990 -3.502) 11.829 1.174 ( 0.046 -0.046 7.622) 7.623 1.716 ( 4.652 -4.652 -0.269) 6.585 2.453 ( -7.010 7.010 -0.310) 9.919 2.547 ( -6.964 6.964 10.978) 14.748 3.042 ( 4.698 -4.698 0.469) 6.660 3.092 ( 4.584 -4.584 -4.141) 7.692 3.591 ( 6.169 -6.169 6.369) 10.802 3.824 ( 4.530 -4.530 -9.393) 11.369 4.624 ( 16.619 -16.619 4.755) 23.979 4.958 ( -4.566 4.566 -2.502) 6.925 5.847 ( -4.112 4.112 16.819) 17.796 6.247 ( 0.692 -0.692 2.782) 2.949 6.248 ( -3.086 3.086 -16.871) 17.426 7.193 ( -8.922 8.922 1.784) 12.743 7.344 ( -1.798 1.798 -1.499) 2.952 10.199 ( 2.969 -2.969 -0.381) 4.216 11.165 ( 4.214 -4.214 0.412) 5.974 11.375 ( -0.418 0.418 -0.011) 0.592 11.382 ( -0.792 0.792 -0.703) 1.323 11.670 ( -0.179 0.179 1.501) 1.522 11.744 ( -0.332 0.332 7.305) 7.320 11.827 ( -0.793 0.793 -0.133) 1.129 12.153 ( 1.212 -1.212 -8.892) 9.056 ======================= Grid point 158 (70/100) ======================= q-point: ( 0.46 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( -0.000 6.203 -5.352) 8.193 1.314 ( -0.000 6.622 -2.503) 7.079 1.819 ( -0.000 -2.791 6.797) 7.348 2.334 ( -0.000 7.584 -5.851) 9.579 2.616 ( -0.000 8.199 6.742) 10.615 2.890 ( 0.000 -4.640 -7.974) 9.225 3.679 ( 0.000 -10.106 1.959) 10.294 3.877 ( 0.000 -1.695 -2.567) 3.076 4.110 ( 0.000 -12.199 8.632) 14.944 5.007 ( 0.000 2.172 -16.442) 16.585 5.330 ( 0.000 -8.398 -2.114) 8.660 5.497 ( -0.000 -4.897 6.449) 8.098 5.936 ( -0.000 25.216 -2.318) 25.322 6.260 ( -0.000 3.795 7.025) 7.984 6.940 ( -0.000 4.211 1.385) 4.433 7.257 ( 0.000 -0.309 -8.397) 8.402 10.436 ( -0.000 3.173 -0.322) 3.189 11.254 ( 0.000 -3.023 -0.416) 3.051 11.319 ( 0.000 -0.257 -0.126) 0.287 11.381 ( -0.000 2.785 0.878) 2.920 11.545 ( 0.000 0.837 -1.073) 1.361 11.740 ( -0.000 4.937 -0.286) 4.946 11.993 ( -0.000 2.313 4.989) 5.499 12.264 ( 0.000 -10.247 -8.958) 13.611 ======================= Grid point 159 (71/100) ======================= q-point: (-0.54 -0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -2.822 6.737 -6.877) 10.032 1.427 ( 0.856 4.048 -4.501) 6.114 1.717 ( -3.004 -3.142 6.609) 7.911 2.459 ( 0.420 5.347 -9.053) 10.523 2.692 ( -2.055 -3.277 -8.032) 8.915 2.930 ( 5.042 9.500 5.242) 11.964 3.302 ( -11.947 -10.517 6.094) 17.043 3.866 ( 2.856 -2.021 -1.316) 3.737 3.929 ( -2.955 -3.517 0.727) 4.651 5.058 ( 3.030 1.780 -7.415) 8.205 5.179 ( -0.897 -6.098 -2.274) 6.570 5.445 ( 9.693 -11.667 1.834) 15.279 6.248 ( -13.690 20.637 -2.842) 24.927 6.338 ( -0.392 3.195 8.021) 8.643 7.075 ( 6.014 0.920 2.010) 6.408 7.261 ( -0.395 0.369 -9.565) 9.580 10.460 ( -6.237 6.091 -1.043) 8.780 11.240 ( 2.848 -1.752 0.842) 3.448 11.282 ( 0.426 -3.249 1.480) 3.596 11.463 ( 1.598 3.998 0.245) 4.313 11.590 ( 1.862 -0.049 -1.831) 2.612 11.834 ( 3.174 -0.597 -2.701) 4.210 11.970 ( -1.117 -0.323 0.847) 1.438 12.064 ( -5.622 -3.047 -5.311) 8.312 ======================= Grid point 166 (72/100) ======================= q-point: ( 0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -0.000 8.715 2.303) 9.014 1.236 ( -0.000 8.295 -5.231) 9.807 1.712 ( -0.000 -0.591 7.277) 7.301 2.105 ( -0.000 16.392 2.017) 16.516 2.440 ( -0.000 4.466 1.535) 4.722 3.063 ( 0.000 1.740 -3.435) 3.851 3.790 ( 0.000 -1.075 -0.304) 1.117 3.936 ( 0.000 -4.957 -3.829) 6.263 4.229 ( 0.000 -12.850 7.511) 14.884 5.270 ( 0.000 5.765 -13.268) 14.466 5.385 ( -0.000 -1.022 2.359) 2.571 5.452 ( -0.000 19.787 -2.719) 19.973 5.639 ( 0.000 -9.017 -1.191) 9.095 6.053 ( -0.000 -0.059 11.552) 11.552 6.781 ( -0.000 10.149 1.866) 10.319 7.393 ( 0.000 -0.309 -5.055) 5.064 10.398 ( -0.000 0.649 0.260) 0.699 11.283 ( -0.000 3.169 0.155) 3.173 11.332 ( 0.000 -3.080 -0.384) 3.103 11.380 ( 0.000 -0.819 -3.156) 3.261 11.543 ( -0.000 -1.184 2.601) 2.858 11.627 ( -0.000 4.603 0.938) 4.697 11.814 ( -0.000 7.572 3.119) 8.189 12.612 ( 0.000 -9.556 -7.090) 11.899 ======================= Grid point 167 (73/100) ======================= q-point: ( 0.32 -0.18 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 0.339 7.327 -1.487) 7.484 1.385 ( 0.865 6.288 -4.061) 7.535 1.656 ( -3.060 -1.604 5.701) 6.667 2.400 ( 0.206 12.343 -0.340) 12.349 2.530 ( 1.267 5.491 2.601) 6.206 3.024 ( -1.785 -3.628 -6.654) 7.786 3.462 ( -11.090 -14.949 4.519) 19.155 3.891 ( -4.043 1.794 -0.210) 4.428 3.965 ( -4.853 -3.838 2.249) 6.583 5.129 ( -5.915 -3.458 -0.827) 6.902 5.365 ( -5.693 0.533 -8.628) 10.350 5.656 ( 17.679 -8.790 -1.999) 19.844 5.831 ( -13.854 25.416 -0.954) 28.963 6.126 ( 4.663 0.671 9.306) 10.430 7.020 ( 9.308 3.515 0.509) 9.962 7.404 ( 1.144 -0.148 -5.367) 5.489 10.378 ( -5.567 3.168 -0.018) 6.405 11.279 ( 1.252 -2.872 -0.051) 3.133 11.323 ( 0.084 -2.389 -0.090) 2.392 11.379 ( 0.210 3.590 0.332) 3.611 11.600 ( 4.545 1.841 -0.977) 5.000 11.736 ( -0.823 7.204 0.990) 7.318 11.904 ( -2.075 4.047 1.762) 4.878 12.358 ( -4.096 -11.708 -5.313) 13.494 ======================= Grid point 168 (74/100) ======================= q-point: ( 0.32 -0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( -4.247 4.247 -3.165) 6.789 1.514 ( -3.136 3.136 5.911) 7.390 1.548 ( 0.307 -0.307 -4.898) 4.917 2.535 ( -5.184 5.184 -4.379) 8.539 2.655 ( -0.732 0.732 5.318) 5.418 2.954 ( -5.041 5.041 4.337) 8.345 3.109 ( 4.389 -4.389 -5.552) 8.328 3.859 ( -1.130 1.130 2.388) 2.873 3.895 ( -4.759 4.759 -0.634) 6.759 5.043 ( 1.631 -1.631 4.814) 5.339 5.291 ( -4.369 4.369 -9.100) 10.999 5.748 ( 15.512 -15.512 -4.012) 22.301 5.935 ( -21.429 21.429 -0.851) 30.317 6.187 ( 1.397 -1.397 8.091) 8.328 7.166 ( 4.995 -4.995 0.538) 7.085 7.415 ( 0.706 -0.706 -5.777) 5.863 10.345 ( -5.910 5.910 -0.187) 8.361 11.265 ( 1.769 -1.769 0.965) 2.681 11.288 ( 2.007 -2.007 0.495) 2.881 11.430 ( -3.603 3.603 -0.395) 5.111 11.696 ( 3.774 -3.774 -0.871) 5.408 11.817 ( -4.926 4.926 2.294) 7.334 11.952 ( -5.136 5.136 -1.357) 7.390 12.117 ( 5.502 -5.502 -4.529) 9.003 ======================= Grid point 176 (75/100) ======================= q-point: ( 0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( -0.000 6.962 0.000) 6.962 1.098 ( -0.000 13.089 0.000) 13.089 1.615 ( -0.000 3.599 0.000) 3.599 1.738 ( -0.000 18.836 0.000) 18.836 2.318 ( -0.000 6.747 0.000) 6.747 2.898 ( -0.000 15.477 0.000) 15.477 3.656 ( -0.000 12.884 0.000) 12.884 4.201 ( -0.000 3.431 0.000) 3.431 4.348 ( 0.000 -20.970 -0.000) 20.970 5.122 ( -0.000 6.058 0.000) 6.058 5.281 ( 0.000 -0.179 -0.000) 0.179 5.472 ( -0.000 3.341 0.000) 3.341 5.881 ( 0.000 -11.052 -0.000) 11.052 5.911 ( 0.000 -1.179 -0.000) 1.179 6.489 ( -0.000 16.541 0.000) 16.541 7.450 ( 0.000 -0.879 -0.000) 0.879 10.406 ( 0.000 -1.586 -0.000) 1.586 11.228 ( -0.000 2.476 0.000) 2.476 11.366 ( -0.000 0.206 0.000) 0.206 11.446 ( -0.000 1.666 0.000) 1.666 11.487 ( 0.000 -0.750 -0.000) 0.750 11.609 ( 0.000 -2.350 -0.000) 2.350 11.617 ( -0.000 8.176 0.000) 8.176 12.861 ( 0.000 -7.750 -0.000) 7.750 ======================= Grid point 177 (76/100) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 4.046 8.462 0.000) 9.380 1.326 ( 1.307 7.381 0.000) 7.496 1.592 ( -2.349 -0.104 -0.000) 2.351 2.114 ( 2.833 15.327 0.000) 15.587 2.412 ( -1.009 6.151 0.000) 6.233 3.119 ( 2.111 2.926 0.000) 3.608 3.690 ( -11.793 -0.673 -0.000) 11.812 3.845 ( -13.394 -9.200 -0.000) 16.249 4.033 ( -8.640 -7.012 -0.000) 11.128 5.186 ( -6.945 0.126 -0.000) 6.946 5.355 ( -12.280 20.473 0.000) 23.874 5.521 ( -6.449 -3.771 -0.000) 7.471 5.695 ( 11.866 3.564 0.000) 12.390 6.100 ( 16.006 -7.316 0.000) 17.599 6.882 ( 11.025 10.526 0.000) 15.243 7.455 ( 1.248 -0.010 0.000) 1.248 10.347 ( -4.429 0.066 -0.000) 4.429 11.290 ( 0.214 3.014 0.000) 3.022 11.345 ( 0.857 -2.254 -0.000) 2.411 11.395 ( -2.452 -2.836 -0.000) 3.749 11.525 ( 1.005 4.991 0.000) 5.091 11.646 ( 3.642 0.567 0.000) 3.686 11.771 ( -1.475 7.566 0.000) 7.708 12.631 ( -4.814 -10.392 -0.000) 11.453 ======================= Grid point 178 (77/100) ======================= q-point: ( 0.19 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( -3.007 6.134 0.000) 6.832 1.390 ( -3.137 3.276 -0.000) 4.536 1.604 ( 1.651 0.179 0.000) 1.661 2.411 ( 0.831 10.824 0.000) 10.856 2.550 ( 4.422 5.294 0.000) 6.898 2.958 ( -11.462 -10.328 -0.000) 15.429 3.304 ( -0.419 -8.086 -0.000) 8.097 3.698 ( -17.425 14.595 -0.000) 22.730 3.822 ( -4.003 -1.307 -0.000) 4.211 5.041 ( -2.193 -2.612 -0.000) 3.411 5.358 ( -2.727 -1.772 -0.000) 3.252 5.487 ( -21.076 24.149 -0.000) 32.052 5.952 ( 6.884 0.699 0.000) 6.919 6.214 ( 14.161 -11.137 0.000) 18.016 7.212 ( 9.662 0.551 0.000) 9.677 7.481 ( 1.391 -0.434 0.000) 1.457 10.264 ( -5.428 2.386 -0.000) 5.929 11.295 ( 0.611 -2.000 -0.000) 2.092 11.313 ( -1.639 -0.323 -0.000) 1.671 11.370 ( -0.401 2.177 0.000) 2.214 11.652 ( -3.977 8.454 0.000) 9.342 11.744 ( 5.951 -0.541 0.000) 5.975 11.842 ( -3.667 5.703 0.000) 6.781 12.340 ( -1.453 -10.619 -0.000) 10.718 ======================= Grid point 201 (78/100) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 0.000 0.000 -14.474) 14.474 1.116 ( 0.000 0.000 -14.474) 14.474 1.546 ( 0.000 0.000 -10.698) 10.698 1.882 ( 0.000 0.000 -17.307) 17.307 1.882 ( 0.000 0.000 -17.307) 17.307 2.690 ( 0.000 0.000 -6.721) 6.721 3.513 ( 0.000 0.000 -11.855) 11.855 3.513 ( 0.000 0.000 -11.855) 11.855 4.565 ( -0.000 -0.000 30.053) 30.053 4.969 ( -0.000 -0.000 1.972) 1.972 5.070 ( -0.000 -0.000 4.422) 4.422 5.070 ( -0.000 -0.000 4.422) 4.422 6.493 ( 0.000 0.000 -5.794) 5.794 6.588 ( 0.000 0.000 -7.243) 7.243 7.139 ( 0.000 0.000 -2.158) 2.158 7.328 ( -0.000 -0.000 7.002) 7.002 10.631 ( 0.000 0.000 -3.865) 3.865 11.183 ( 0.000 0.000 -0.627) 0.627 11.183 ( 0.000 0.000 -0.627) 0.627 11.375 ( 0.000 0.000 -2.784) 2.784 11.375 ( 0.000 0.000 -2.784) 2.784 11.751 ( -0.000 -0.000 3.237) 3.237 11.904 ( 0.000 0.000 -4.262) 4.262 11.904 ( 0.000 0.000 -4.262) 4.262 ======================= Grid point 205 (79/100) ======================= q-point: (-0.21 -0.21 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 0.000 0.000 -9.463) 9.463 1.358 ( 0.000 0.000 8.732) 8.732 1.548 ( 0.000 0.000 -2.518) 2.518 2.671 ( 0.000 0.000 -1.879) 1.879 2.722 ( 0.000 0.000 -9.745) 9.745 2.913 ( 0.000 0.000 10.645) 10.645 2.935 ( 0.000 0.000 -0.787) 0.787 3.443 ( 0.000 0.000 -15.509) 15.509 3.722 ( 0.000 0.000 13.799) 13.799 4.266 ( 0.000 0.000 0.381) 0.381 5.051 ( 0.000 0.000 3.357) 3.357 5.926 ( 0.000 0.000 -22.299) 22.299 6.243 ( 0.000 0.000 -1.808) 1.808 6.309 ( 0.000 0.000 17.971) 17.971 7.385 ( 0.000 0.000 0.466) 0.466 7.393 ( 0.000 0.000 1.036) 1.036 10.132 ( 0.000 0.000 0.083) 0.083 11.079 ( 0.000 0.000 0.635) 0.635 11.386 ( 0.000 0.000 -0.865) 0.865 11.399 ( 0.000 0.000 0.534) 0.534 11.661 ( 0.000 0.000 -0.386) 0.386 11.732 ( 0.000 0.000 -4.869) 4.869 11.850 ( 0.000 0.000 0.402) 0.402 12.134 ( 0.000 0.000 5.618) 5.618 ======================= Grid point 210 (80/100) ======================= q-point: (-0.35 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -0.000 11.219 -9.929) 14.982 1.341 ( 0.000 0.253 -8.802) 8.806 1.723 ( 0.000 -7.120 2.282) 7.477 2.215 ( 0.000 -0.209 -17.375) 17.376 2.332 ( 0.000 -10.422 -14.731) 18.045 2.882 ( 0.000 -3.385 -9.467) 10.054 3.639 ( -0.000 7.888 3.404) 8.591 3.736 ( 0.000 -2.564 -5.822) 6.362 3.962 ( -0.000 -0.942 16.319) 16.346 4.914 ( 0.000 3.721 -3.924) 5.408 5.045 ( 0.000 -5.224 3.200) 6.126 5.200 ( 0.000 -12.943 2.708) 13.223 6.514 ( -0.000 0.944 3.624) 3.745 6.607 ( -0.000 10.568 -5.833) 12.071 7.131 ( -0.000 7.234 -4.362) 8.447 7.180 ( -0.000 1.919 1.968) 2.749 10.626 ( -0.000 6.932 -3.443) 7.740 11.188 ( 0.000 -0.885 0.737) 1.152 11.237 ( 0.000 -4.480 1.772) 4.818 11.425 ( 0.000 0.493 -2.351) 2.402 11.539 ( 0.000 -10.047 -4.516) 11.015 11.652 ( -0.000 3.607 0.772) 3.689 11.965 ( 0.000 2.886 -4.931) 5.713 12.036 ( 0.000 -3.448 -1.789) 3.884 ======================= Grid point 218 (81/100) ======================= q-point: (-0.48 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -0.000 8.837 -6.667) 11.070 1.419 ( 0.000 4.051 -3.938) 5.649 1.748 ( -0.000 -4.540 5.930) 7.468 2.449 ( 0.000 4.872 -10.804) 11.851 2.732 ( 0.000 -2.873 -9.404) 9.833 2.869 ( -0.000 8.000 5.843) 9.907 3.439 ( 0.000 -12.415 5.332) 13.512 3.820 ( 0.000 -2.042 -0.985) 2.268 3.966 ( 0.000 -5.045 3.241) 5.996 5.011 ( 0.000 -2.086 -8.057) 8.323 5.178 ( 0.000 -7.365 -4.348) 8.553 5.366 ( 0.000 -7.543 2.072) 7.823 6.336 ( -0.000 4.495 8.815) 9.895 6.399 ( -0.000 20.178 -3.908) 20.553 7.002 ( -0.000 2.602 3.041) 4.002 7.266 ( 0.000 1.538 -9.107) 9.236 10.533 ( -0.000 6.890 -1.585) 7.070 11.204 ( 0.000 -2.186 0.411) 2.224 11.279 ( 0.000 -3.603 1.551) 3.922 11.421 ( -0.000 1.995 0.320) 2.020 11.593 ( -0.000 2.605 -0.867) 2.746 11.800 ( 0.000 -2.706 -3.448) 4.384 11.981 ( 0.000 -0.734 0.675) 0.997 12.122 ( 0.000 -2.793 -5.480) 6.151 ======================= Grid point 219 (82/100) ======================= q-point: (-0.48 -0.23 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -6.685 6.685 -6.113) 11.258 1.471 ( -0.621 0.621 -5.358) 5.430 1.666 ( 1.936 -1.936 5.788) 6.403 2.542 ( -1.641 1.641 -11.986) 12.208 2.604 ( 2.724 -2.724 -14.739) 15.234 3.061 ( 2.107 -2.107 -3.742) 4.784 3.228 ( -6.954 6.954 19.766) 22.077 3.835 ( 1.642 -1.642 -1.321) 2.672 3.875 ( 1.442 -1.442 -0.284) 2.059 5.027 ( 4.747 -4.747 6.326) 9.224 5.069 ( 5.600 -5.600 -8.930) 11.935 5.283 ( 3.412 -3.412 -5.700) 7.468 6.378 ( -1.115 1.115 9.285) 9.418 6.575 ( -12.577 12.577 -3.844) 18.197 7.068 ( 1.315 -1.315 4.332) 4.714 7.289 ( -2.055 2.055 -9.105) 9.558 10.599 ( -7.523 7.523 -2.338) 10.893 11.210 ( 2.170 -2.170 1.508) 3.420 11.217 ( 2.279 -2.279 1.379) 3.506 11.535 ( 2.820 -2.820 -1.979) 4.452 11.542 ( -1.181 1.181 0.292) 1.696 11.712 ( 6.159 -6.159 -2.328) 9.016 12.048 ( -2.516 2.516 -4.406) 5.664 12.051 ( -2.456 2.456 -2.753) 4.432 ======================= Grid point 226 (83/100) ======================= q-point: ( 0.38 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( -0.000 8.957 -1.179) 9.035 1.376 ( -0.000 6.464 -4.591) 7.928 1.689 ( -0.000 -1.632 6.715) 6.910 2.397 ( -0.000 13.880 0.078) 13.880 2.522 ( -0.000 4.665 1.573) 4.923 3.041 ( 0.000 -3.025 -7.293) 7.896 3.590 ( 0.000 -13.737 6.695) 15.282 3.930 ( 0.000 -2.311 -2.589) 3.470 4.001 ( 0.000 -8.131 2.946) 8.648 5.262 ( 0.000 -8.180 -6.827) 10.655 5.387 ( -0.000 -2.252 4.208) 4.772 5.446 ( 0.000 -1.367 -12.732) 12.805 5.973 ( -0.000 25.608 -0.995) 25.628 6.079 ( -0.000 3.754 11.707) 12.295 6.915 ( -0.000 4.030 1.026) 4.158 7.392 ( 0.000 0.243 -5.411) 5.416 10.441 ( -0.000 4.006 -0.156) 4.009 11.261 ( 0.000 -3.678 -0.290) 3.690 11.325 ( 0.000 -1.205 -0.564) 1.331 11.362 ( -0.000 0.873 1.109) 1.411 11.562 ( -0.000 2.607 -0.691) 2.697 11.743 ( -0.000 7.653 -0.075) 7.653 11.924 ( -0.000 3.360 2.477) 4.175 12.403 ( 0.000 -11.545 -5.496) 12.787 ======================= Grid point 227 (84/100) ======================= q-point: ( 0.38 -0.24 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -2.264 6.604 -2.640) 7.464 1.493 ( 1.302 4.761 -2.535) 5.549 1.616 ( -3.325 -2.404 3.464) 5.370 2.600 ( -1.745 8.453 -5.450) 10.208 2.664 ( -0.563 8.050 6.468) 10.342 2.973 ( 1.192 -1.153 -6.379) 6.591 3.207 ( -10.345 -10.726 3.853) 15.393 3.867 ( 1.364 -1.718 1.634) 2.736 3.922 ( 0.090 -2.907 -0.547) 2.959 5.033 ( -1.237 -5.591 2.604) 6.291 5.378 ( 3.817 -5.578 -4.283) 8.002 5.466 ( 5.089 -4.393 -10.377) 12.364 6.155 ( 2.039 1.732 10.802) 11.128 6.293 ( -15.078 21.307 -1.644) 26.154 7.043 ( 7.042 -0.737 1.195) 7.181 7.407 ( 0.167 0.542 -5.578) 5.607 10.477 ( -6.897 7.045 -0.642) 9.880 11.227 ( 2.228 -2.450 0.525) 3.353 11.259 ( 0.726 -3.647 0.869) 3.818 11.457 ( 1.878 4.243 0.303) 4.650 11.614 ( 2.661 -0.783 -0.776) 2.880 11.861 ( -0.093 -0.139 -0.438) 0.469 11.964 ( 0.746 5.770 -0.393) 5.831 12.161 ( -5.631 -6.600 -4.131) 9.609 ======================= Grid point 236 (85/100) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -0.000 10.737 0.000) 10.737 1.306 ( -0.000 8.826 0.000) 8.826 1.626 ( 0.000 -1.051 -0.000) 1.051 2.084 ( -0.000 16.823 0.000) 16.823 2.428 ( -0.000 4.941 0.000) 4.941 3.097 ( -0.000 5.127 0.000) 5.127 3.795 ( 0.000 -4.921 -0.000) 4.921 3.981 ( 0.000 -10.076 -0.000) 10.076 4.146 ( 0.000 -7.507 -0.000) 7.507 5.316 ( -0.000 2.773 0.000) 2.773 5.403 ( -0.000 15.296 0.000) 15.296 5.570 ( -0.000 9.417 0.000) 9.417 5.662 ( 0.000 -8.568 -0.000) 8.568 5.877 ( 0.000 -1.858 -0.000) 1.858 6.762 ( -0.000 11.098 0.000) 11.098 7.442 ( 0.000 -0.081 -0.000) 0.081 10.395 ( -0.000 0.720 0.000) 0.720 11.281 ( -0.000 3.087 0.000) 3.087 11.335 ( 0.000 -3.114 -0.000) 3.114 11.427 ( 0.000 -4.192 -0.000) 4.192 11.498 ( -0.000 3.592 0.000) 3.592 11.620 ( -0.000 3.550 0.000) 3.550 11.786 ( -0.000 7.955 0.000) 7.955 12.682 ( 0.000 -10.784 -0.000) 10.784 ======================= Grid point 237 (86/100) ======================= q-point: ( 0.25 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 0.715 8.627 0.000) 8.656 1.442 ( -1.239 4.819 0.000) 4.976 1.588 ( -0.607 -0.009 -0.000) 0.607 2.387 ( 1.006 12.856 0.000) 12.896 2.520 ( -0.081 5.648 0.000) 5.649 3.098 ( -3.156 -3.696 -0.000) 4.860 3.405 ( -8.398 -15.380 -0.000) 17.523 3.886 ( -4.722 -0.994 -0.000) 4.825 3.952 ( -5.914 0.007 -0.000) 5.914 5.125 ( -7.107 -5.241 -0.000) 8.830 5.459 ( -5.482 -1.502 -0.000) 5.685 5.712 ( 13.861 -3.354 0.000) 14.261 5.842 ( -14.749 25.998 0.000) 29.890 5.999 ( 9.208 -1.591 0.000) 9.344 7.015 ( 9.666 3.447 0.000) 10.262 7.456 ( 1.101 0.047 0.000) 1.102 10.378 ( -5.661 3.419 -0.000) 6.613 11.280 ( 1.082 -3.099 -0.000) 3.283 11.325 ( -0.348 -3.517 -0.000) 3.534 11.375 ( 0.957 3.646 0.000) 3.770 11.611 ( 4.790 2.280 0.000) 5.305 11.724 ( -2.008 8.323 0.000) 8.562 11.889 ( -1.315 4.466 0.000) 4.656 12.409 ( -4.260 -12.247 -0.000) 12.967 ======================= Grid point 238 (87/100) ======================= q-point: ( 0.25 -0.25 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( -4.380 4.380 -0.000) 6.194 1.457 ( -3.670 3.670 -0.000) 5.190 1.599 ( 0.641 -0.641 0.000) 0.907 2.582 ( -6.201 6.201 -0.000) 8.770 2.593 ( 0.376 -0.376 0.000) 0.532 2.907 ( -5.515 5.515 -0.000) 7.799 3.175 ( 4.574 -4.574 0.000) 6.469 3.826 ( -1.149 1.149 -0.000) 1.625 3.901 ( -5.648 5.648 -0.000) 7.988 4.999 ( 1.330 -1.330 0.000) 1.881 5.377 ( -4.149 4.149 -0.000) 5.868 5.816 ( 13.986 -13.986 0.000) 19.779 5.944 ( -21.962 21.962 -0.000) 31.059 6.081 ( 2.929 -2.929 0.000) 4.142 7.161 ( 5.285 -5.285 0.000) 7.474 7.470 ( 0.658 -0.658 0.000) 0.931 10.347 ( -6.101 6.101 -0.000) 8.628 11.255 ( 1.794 -1.794 0.000) 2.537 11.283 ( 2.061 -2.061 0.000) 2.915 11.434 ( -3.168 3.168 -0.000) 4.480 11.704 ( 3.820 -3.820 0.000) 5.402 11.795 ( -5.523 5.523 -0.000) 7.811 11.965 ( -5.563 5.563 -0.000) 7.867 12.161 ( 5.613 -5.613 0.000) 7.938 ======================= Grid point 270 (88/100) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 0.000 0.000 -9.651) 9.651 1.340 ( 0.000 0.000 -9.651) 9.651 1.617 ( -0.000 -0.000 1.754) 1.754 2.212 ( 0.000 0.000 -17.988) 17.988 2.212 ( 0.000 0.000 -17.988) 17.988 2.854 ( 0.000 0.000 -9.716) 9.716 3.709 ( 0.000 0.000 -8.524) 8.524 3.709 ( 0.000 0.000 -8.524) 8.524 3.987 ( -0.000 -0.000 31.419) 31.419 4.985 ( -0.000 -0.000 4.426) 4.426 4.985 ( -0.000 -0.000 4.426) 4.426 5.025 ( 0.000 0.000 -7.834) 7.834 6.520 ( -0.000 -0.000 2.937) 2.937 6.707 ( 0.000 0.000 -5.561) 5.561 7.196 ( -0.000 -0.000 6.931) 6.931 7.218 ( 0.000 0.000 -6.119) 6.119 10.711 ( 0.000 0.000 -4.663) 4.663 11.179 ( -0.000 -0.000 0.815) 0.815 11.179 ( -0.000 -0.000 0.815) 0.815 11.432 ( 0.000 0.000 -2.993) 2.993 11.432 ( 0.000 0.000 -2.993) 2.993 11.690 ( -0.000 -0.000 3.214) 3.214 11.996 ( 0.000 0.000 -5.437) 5.437 11.996 ( 0.000 0.000 -5.437) 5.437 ======================= Grid point 279 (89/100) ======================= q-point: (-0.42 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( -0.000 9.803 -4.862) 10.942 1.469 ( 0.000 1.342 -5.099) 5.272 1.647 ( 0.000 -6.010 4.524) 7.522 2.521 ( 0.000 2.384 -15.011) 15.199 2.614 ( 0.000 -6.521 -15.016) 16.371 3.014 ( 0.000 2.557 -3.571) 4.392 3.336 ( -0.000 3.747 20.331) 20.674 3.808 ( 0.000 0.205 -1.569) 1.583 3.871 ( 0.000 -4.764 0.264) 4.771 4.949 ( 0.000 -3.232 0.901) 3.355 5.017 ( 0.000 -8.835 0.889) 8.880 5.265 ( 0.000 -2.662 -10.933) 11.252 6.387 ( -0.000 1.450 9.527) 9.636 6.703 ( -0.000 10.298 -4.548) 11.257 7.048 ( -0.000 2.265 5.433) 5.886 7.313 ( 0.000 2.778 -8.026) 8.493 10.690 ( -0.000 8.664 -3.196) 9.235 11.171 ( 0.000 -1.199 0.993) 1.557 11.204 ( 0.000 -3.706 1.664) 4.062 11.460 ( -0.000 1.815 -1.296) 2.230 11.599 ( 0.000 -7.252 -1.404) 7.387 11.641 ( 0.000 -3.485 -0.216) 3.492 12.050 ( -0.000 4.589 -4.026) 6.105 12.102 ( 0.000 -0.396 -4.619) 4.636 ======================= Grid point 287 (90/100) ======================= q-point: ( 0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( -0.000 7.916 -1.968) 8.157 1.482 ( -0.000 4.332 -3.362) 5.484 1.649 ( -0.000 -2.566 4.392) 5.087 2.614 ( -0.000 7.811 -6.279) 10.022 2.671 ( -0.000 12.002 7.382) 14.090 2.964 ( 0.000 -4.782 -8.833) 10.044 3.335 ( 0.000 -11.990 5.566) 13.219 3.831 ( 0.000 -3.857 -0.190) 3.861 3.925 ( 0.000 -3.458 1.293) 3.692 5.077 ( 0.000 -9.340 -1.202) 9.417 5.222 ( 0.000 -11.388 1.338) 11.466 5.503 ( 0.000 2.892 -15.366) 15.636 6.128 ( -0.000 3.134 12.968) 13.341 6.459 ( -0.000 21.506 -2.275) 21.626 6.954 ( -0.000 0.593 1.903) 1.993 7.406 ( 0.000 1.206 -5.352) 5.486 10.557 ( -0.000 8.083 -0.953) 8.139 11.198 ( 0.000 -2.842 0.241) 2.852 11.255 ( 0.000 -4.349 0.977) 4.458 11.414 ( -0.000 3.223 0.330) 3.239 11.601 ( -0.000 1.021 -0.200) 1.040 11.856 ( 0.000 -3.564 -2.289) 4.236 11.962 ( -0.000 6.124 0.940) 6.196 12.222 ( 0.000 -5.503 -4.238) 6.946 ======================= Grid point 289 (91/100) ======================= q-point: (-0.55 -0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( -4.450 4.450 -0.940) 6.363 1.551 ( -0.190 0.190 -3.166) 3.177 1.582 ( -0.101 0.101 2.655) 2.659 2.739 ( -4.541 4.541 -8.579) 10.716 2.771 ( -3.692 3.692 2.217) 5.672 2.974 ( 1.804 -1.804 1.245) 2.838 3.097 ( -1.748 1.748 -0.306) 2.490 3.848 ( 2.862 -2.862 -0.167) 4.051 3.851 ( 1.458 -1.458 2.636) 3.346 4.946 ( 2.824 -2.824 2.517) 4.721 5.143 ( 12.429 -12.429 -0.837) 17.597 5.506 ( -2.867 2.867 -15.175) 15.707 6.174 ( -0.312 0.312 12.130) 12.138 6.630 ( -13.312 13.312 -2.020) 18.934 7.006 ( 2.814 -2.814 2.253) 4.573 7.423 ( -0.970 0.970 -5.053) 5.237 10.635 ( -8.565 8.565 -1.410) 12.194 11.187 ( 2.060 -2.060 0.954) 3.066 11.196 ( 2.344 -2.344 0.769) 3.402 11.532 ( -1.481 1.481 0.535) 2.162 11.562 ( 2.731 -2.731 -0.928) 3.972 11.739 ( 7.095 -7.095 -0.772) 10.063 12.109 ( -3.243 3.243 -2.732) 5.339 12.117 ( -3.143 3.143 -2.691) 5.196 ======================= Grid point 297 (92/100) ======================= q-point: ( 0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( -0.000 10.210 0.000) 10.210 1.446 ( -0.000 5.910 0.000) 5.910 1.604 ( 0.000 -0.928 -0.000) 0.928 2.378 ( -0.000 13.515 0.000) 13.515 2.524 ( -0.000 5.724 0.000) 5.724 3.123 ( 0.000 -1.528 -0.000) 1.528 3.506 ( 0.000 -15.843 -0.000) 15.843 3.959 ( 0.000 -0.428 -0.000) 0.428 3.975 ( 0.000 -9.104 -0.000) 9.104 5.317 ( 0.000 -12.497 -0.000) 12.497 5.333 ( 0.000 -2.484 -0.000) 2.484 5.678 ( -0.000 4.546 0.000) 4.546 5.864 ( -0.000 1.103 0.000) 1.103 5.999 ( -0.000 27.064 0.000) 27.064 6.905 ( -0.000 3.979 0.000) 3.979 7.444 ( -0.000 0.315 0.000) 0.315 10.442 ( -0.000 4.338 0.000) 4.338 11.264 ( 0.000 -3.861 -0.000) 3.861 11.338 ( 0.000 -4.904 -0.000) 4.904 11.344 ( -0.000 3.333 0.000) 3.333 11.569 ( -0.000 3.009 0.000) 3.009 11.744 ( -0.000 9.320 0.000) 9.320 11.901 ( -0.000 3.411 0.000) 3.411 12.456 ( 0.000 -12.131 -0.000) 12.131 ======================= Grid point 298 (93/100) ======================= q-point: ( 0.31 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( -1.545 6.339 0.000) 6.524 1.518 ( -2.142 3.138 0.000) 3.800 1.588 ( 0.134 -0.153 0.000) 0.203 2.581 ( -0.062 6.997 0.000) 6.997 2.666 ( -2.354 9.754 0.000) 10.034 3.038 ( -3.897 -1.352 -0.000) 4.124 3.172 ( -5.630 -9.065 -0.000) 10.671 3.842 ( -0.061 -1.943 -0.000) 1.944 3.932 ( 1.199 -3.262 -0.000) 3.475 5.009 ( -2.846 -5.979 -0.000) 6.622 5.387 ( 9.658 -9.419 0.000) 13.490 5.642 ( -3.166 0.602 -0.000) 3.223 6.009 ( 5.301 0.805 0.000) 5.362 6.309 ( -15.412 21.507 0.000) 26.459 7.032 ( 7.449 -1.191 0.000) 7.544 7.460 ( 0.341 0.427 0.000) 0.547 10.483 ( -7.137 7.405 -0.000) 10.284 11.222 ( 1.934 -2.741 -0.000) 3.355 11.251 ( 0.901 -3.736 -0.000) 3.843 11.454 ( 2.005 4.262 0.000) 4.710 11.621 ( 2.967 -1.000 0.000) 3.131 11.863 ( -1.869 -0.395 -0.000) 1.910 11.970 ( 2.018 7.903 0.000) 8.157 12.202 ( -5.660 -7.467 -0.000) 9.369 ======================= Grid point 339 (94/100) ======================= q-point: (-0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 0.000 0.000 -5.568) 5.568 1.480 ( 0.000 0.000 -5.568) 5.568 1.534 ( -0.000 -0.000 6.048) 6.048 2.542 ( 0.000 0.000 -16.938) 16.938 2.542 ( 0.000 0.000 -16.938) 16.938 3.019 ( 0.000 0.000 -7.508) 7.508 3.424 ( -0.000 -0.000 27.987) 27.987 3.812 ( 0.000 0.000 -2.287) 2.287 3.812 ( 0.000 0.000 -2.287) 2.287 4.915 ( -0.000 -0.000 2.883) 2.883 4.915 ( -0.000 -0.000 2.883) 2.883 5.242 ( 0.000 0.000 -14.703) 14.703 6.400 ( -0.000 -0.000 9.392) 9.392 6.797 ( 0.000 0.000 -4.145) 4.145 7.076 ( -0.000 -0.000 5.761) 5.761 7.345 ( 0.000 0.000 -6.808) 6.808 10.798 ( 0.000 0.000 -4.365) 4.365 11.159 ( -0.000 -0.000 1.202) 1.202 11.159 ( -0.000 -0.000 1.202) 1.202 11.479 ( 0.000 0.000 -2.058) 2.058 11.479 ( 0.000 0.000 -2.058) 2.058 11.634 ( -0.000 -0.000 2.655) 2.655 12.098 ( 0.000 0.000 -5.201) 5.201 12.098 ( 0.000 0.000 -5.201) 5.201 ======================= Grid point 350 (95/100) ======================= q-point: (-0.49 -0.37 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( -0.000 5.828 0.778) 5.880 1.539 ( 0.000 1.710 -2.674) 3.174 1.594 ( 0.000 -3.012 1.071) 3.197 2.752 ( 0.000 6.164 -8.041) 10.132 2.862 ( 0.000 -2.605 -9.426) 9.780 2.906 ( -0.000 8.130 9.371) 12.406 3.158 ( 0.000 -5.629 0.269) 5.635 3.800 ( -0.000 -0.042 1.766) 1.767 3.849 ( 0.000 -3.920 1.943) 4.376 4.933 ( 0.000 -5.329 0.493) 5.352 4.996 ( 0.000 -10.640 0.984) 10.686 5.535 ( 0.000 0.611 -16.023) 16.035 6.175 ( -0.000 1.595 12.801) 12.900 6.776 ( -0.000 10.547 -3.118) 10.998 6.962 ( -0.000 0.896 3.686) 3.794 7.434 ( 0.000 1.485 -4.635) 4.867 10.739 ( -0.000 10.018 -1.932) 10.203 11.155 ( 0.000 -1.566 0.674) 1.705 11.179 ( 0.000 -3.324 0.996) 3.470 11.475 ( -0.000 2.845 -0.367) 2.868 11.601 ( 0.000 -1.260 0.328) 1.301 11.658 ( 0.000 -11.642 -0.925) 11.679 12.113 ( -0.000 6.576 -2.528) 7.045 12.180 ( 0.000 -0.369 -3.247) 3.268 ======================= Grid point 360 (96/100) ======================= q-point: ( 0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -0.000 7.362 0.000) 7.362 1.534 ( -0.000 3.192 0.000) 3.192 1.592 ( 0.000 -0.449 -0.000) 0.449 2.584 ( -0.000 8.397 0.000) 8.397 2.686 ( -0.000 10.957 0.000) 10.957 3.063 ( 0.000 -4.222 -0.000) 4.222 3.266 ( 0.000 -8.967 -0.000) 8.967 3.831 ( 0.000 -5.270 -0.000) 5.270 3.914 ( 0.000 -3.982 -0.000) 3.982 5.089 ( 0.000 -10.507 -0.000) 10.507 5.203 ( 0.000 -10.324 -0.000) 10.324 5.746 ( -0.000 2.080 0.000) 2.080 5.918 ( -0.000 3.759 0.000) 3.759 6.481 ( -0.000 21.839 0.000) 21.839 6.936 ( 0.000 -0.141 -0.000) 0.141 7.457 ( -0.000 0.980 0.000) 0.980 10.566 ( -0.000 8.537 0.000) 8.537 11.195 ( 0.000 -3.116 -0.000) 3.116 11.245 ( 0.000 -4.585 -0.000) 4.585 11.411 ( -0.000 3.564 0.000) 3.564 11.603 ( -0.000 0.608 0.000) 0.608 11.879 ( 0.000 -6.880 -0.000) 6.880 11.952 ( -0.000 11.233 0.000) 11.233 12.263 ( 0.000 -6.267 -0.000) 6.267 ======================= Grid point 361 (97/100) ======================= q-point: ( 0.37 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -3.106 3.106 -0.000) 4.393 1.562 ( -1.350 1.350 -0.000) 1.910 1.583 ( 0.272 -0.272 0.000) 0.385 2.692 ( -4.498 4.498 -0.000) 6.361 2.828 ( -5.754 5.754 -0.000) 8.138 3.021 ( 3.290 -3.290 0.000) 4.653 3.093 ( -3.430 3.430 -0.000) 4.851 3.816 ( 1.465 -1.465 0.000) 2.071 3.848 ( 3.996 -3.996 0.000) 5.651 4.925 ( 2.204 -2.204 0.000) 3.116 5.148 ( 12.662 -12.662 0.000) 17.907 5.710 ( -4.359 4.359 -0.000) 6.164 6.003 ( 1.309 -1.309 0.000) 1.851 6.649 ( -13.658 13.658 -0.000) 19.315 6.985 ( 3.479 -3.479 0.000) 4.921 7.471 ( -0.645 0.645 -0.000) 0.912 10.649 ( -8.953 8.953 -0.000) 12.661 11.177 ( 2.026 -2.026 0.000) 2.865 11.189 ( 2.386 -2.386 0.000) 3.374 11.526 ( -1.471 1.471 -0.000) 2.080 11.571 ( 2.702 -2.702 0.000) 3.821 11.746 ( 7.058 -7.058 0.000) 9.982 12.136 ( -3.220 3.220 -0.000) 4.553 12.143 ( -3.379 3.379 -0.000) 4.779 ======================= Grid point 411 (98/100) ======================= q-point: (-0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( -0.000 -0.000 4.660) 4.660 1.554 ( 0.000 0.000 -2.477) 2.477 1.554 ( 0.000 0.000 -2.477) 2.477 2.819 ( 0.000 0.000 -11.908) 11.908 2.819 ( 0.000 0.000 -11.908) 11.908 2.989 ( -0.000 -0.000 17.389) 17.389 3.127 ( 0.000 0.000 -3.962) 3.962 3.804 ( -0.000 -0.000 2.321) 2.321 3.804 ( -0.000 -0.000 2.321) 2.321 4.880 ( -0.000 -0.000 0.970) 0.970 4.880 ( -0.000 -0.000 0.970) 0.970 5.539 ( 0.000 0.000 -16.108) 16.108 6.190 ( -0.000 -0.000 12.550) 12.550 6.864 ( 0.000 0.000 -3.099) 3.099 6.984 ( -0.000 -0.000 4.103) 4.103 7.451 ( 0.000 0.000 -4.143) 4.143 10.866 ( 0.000 0.000 -2.707) 2.707 11.139 ( -0.000 -0.000 0.824) 0.824 11.139 ( -0.000 -0.000 0.824) 0.824 11.508 ( 0.000 0.000 -0.987) 0.987 11.508 ( 0.000 0.000 -0.987) 0.987 11.594 ( -0.000 -0.000 1.560) 1.560 12.179 ( 0.000 0.000 -3.176) 3.176 12.179 ( 0.000 0.000 -3.176) 3.176 ======================= Grid point 426 (99/100) ======================= q-point: ( 0.44 0.56 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( -0.000 3.787 0.000) 3.787 1.571 ( -0.000 0.819 0.000) 0.819 1.583 ( 0.000 -0.518 -0.000) 0.518 2.737 ( -0.000 7.175 0.000) 7.175 2.882 ( -0.000 7.619 0.000) 7.619 2.980 ( 0.000 -3.780 -0.000) 3.780 3.159 ( 0.000 -2.030 -0.000) 2.030 3.776 ( 0.000 -0.935 -0.000) 0.935 3.825 ( 0.000 -4.608 -0.000) 4.608 4.929 ( 0.000 -5.796 -0.000) 5.796 4.987 ( 0.000 -10.445 -0.000) 10.445 5.760 ( 0.000 -0.177 -0.000) 0.177 5.982 ( -0.000 2.542 0.000) 2.542 6.810 ( -0.000 11.853 0.000) 11.853 6.922 ( 0.000 -0.818 -0.000) 0.818 7.478 ( -0.000 1.094 0.000) 1.094 10.758 ( -0.000 10.540 0.000) 10.540 11.148 ( 0.000 -1.720 -0.000) 1.720 11.169 ( 0.000 -3.206 -0.000) 3.206 11.477 ( -0.000 3.195 0.000) 3.195 11.597 ( 0.000 -1.017 -0.000) 1.017 11.667 ( 0.000 -12.479 -0.000) 12.479 12.137 ( -0.000 7.242 0.000) 7.242 12.212 ( 0.000 -0.546 -0.000) 0.546 ======================= Grid point 488 (100/100) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 0.000 0.000 -0.000) 0.000 1.577 ( 0.000 0.000 -0.000) 0.000 1.577 ( 0.000 0.000 -0.000) 0.000 2.819 ( 0.000 0.000 -0.000) 0.000 2.940 ( 0.000 0.000 -0.000) 0.000 2.940 ( 0.000 0.000 -0.000) 0.000 3.164 ( 0.000 0.000 -0.000) 0.000 3.771 ( 0.000 0.000 -0.000) 0.000 3.771 ( 0.000 0.000 -0.000) 0.000 4.873 ( 0.000 0.000 -0.000) 0.000 4.873 ( 0.000 0.000 -0.000) 0.000 5.756 ( 0.000 0.000 -0.000) 0.000 6.008 ( -0.000 -0.000 0.000) 0.000 6.913 ( -0.000 -0.000 0.000) 0.000 6.925 ( 0.000 0.000 -0.000) 0.000 7.490 ( 0.000 0.000 -0.000) 0.000 10.892 ( 0.000 0.000 -0.000) 0.000 11.131 ( 0.000 0.000 -0.000) 0.000 11.131 ( 0.000 0.000 -0.000) 0.000 11.517 ( 0.000 0.000 -0.000) 0.000 11.517 ( 0.000 0.000 -0.000) 0.000 11.579 ( 0.000 0.000 -0.000) 0.000 12.209 ( 0.000 0.000 -0.000) 0.000 12.209 ( 0.000 0.000 -0.000) 0.000 =================== 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 3/21504 10.0 40.874 40.874 46.418 -0.000 -0.000 0.000 3/21504 20.0 10.203 10.203 12.108 -0.000 -0.000 -0.000 3/21504 30.0 5.754 5.754 6.685 -0.000 -0.000 -0.000 3/21504 40.0 4.295 4.295 4.687 -0.000 -0.000 -0.000 3/21504 50.0 3.612 3.612 3.682 -0.000 -0.000 -0.000 3/21504 60.0 3.196 3.196 3.077 -0.000 -0.000 -0.000 3/21504 70.0 2.891 2.891 2.666 -0.000 -0.000 -0.000 3/21504 80.0 2.643 2.643 2.363 -0.000 -0.000 -0.000 3/21504 90.0 2.432 2.432 2.127 -0.000 -0.000 -0.000 3/21504 100.0 2.249 2.249 1.936 -0.000 -0.000 -0.000 3/21504 110.0 2.088 2.088 1.778 -0.000 -0.000 -0.000 3/21504 120.0 1.946 1.946 1.644 -0.000 -0.000 -0.000 3/21504 130.0 1.821 1.821 1.529 -0.000 -0.000 -0.000 3/21504 140.0 1.710 1.710 1.429 -0.000 -0.000 -0.000 3/21504 150.0 1.610 1.610 1.342 -0.000 -0.000 -0.000 3/21504 160.0 1.522 1.522 1.265 -0.000 -0.000 -0.000 3/21504 170.0 1.441 1.441 1.196 -0.000 -0.000 -0.000 3/21504 180.0 1.369 1.369 1.134 -0.000 -0.000 -0.000 3/21504 190.0 1.303 1.303 1.079 -0.000 -0.000 -0.000 3/21504 200.0 1.244 1.244 1.029 -0.000 -0.000 -0.000 3/21504 210.0 1.189 1.189 0.983 -0.000 -0.000 -0.000 3/21504 220.0 1.139 1.139 0.941 -0.000 -0.000 -0.000 3/21504 230.0 1.093 1.093 0.903 -0.000 -0.000 -0.000 3/21504 240.0 1.050 1.050 0.867 -0.000 -0.000 -0.000 3/21504 250.0 1.011 1.011 0.834 -0.000 -0.000 -0.000 3/21504 260.0 0.974 0.974 0.804 -0.000 -0.000 -0.000 3/21504 270.0 0.940 0.940 0.776 -0.000 -0.000 -0.000 3/21504 280.0 0.908 0.908 0.750 -0.000 -0.000 -0.000 3/21504 290.0 0.879 0.879 0.725 -0.000 -0.000 -0.000 3/21504 300.0 0.851 0.851 0.702 -0.000 -0.000 -0.000 3/21504 310.0 0.825 0.825 0.680 -0.000 -0.000 -0.000 3/21504 320.0 0.800 0.800 0.660 -0.000 -0.000 -0.000 3/21504 330.0 0.777 0.777 0.641 -0.000 -0.000 -0.000 3/21504 340.0 0.755 0.755 0.623 -0.000 -0.000 -0.000 3/21504 350.0 0.734 0.734 0.606 -0.000 -0.000 -0.000 3/21504 360.0 0.715 0.715 0.590 -0.000 -0.000 -0.000 3/21504 370.0 0.696 0.696 0.574 -0.000 -0.000 -0.000 3/21504 380.0 0.679 0.679 0.560 -0.000 -0.000 -0.000 3/21504 390.0 0.662 0.662 0.546 -0.000 -0.000 -0.000 3/21504 400.0 0.646 0.646 0.533 -0.000 -0.000 -0.000 3/21504 410.0 0.631 0.631 0.520 -0.000 -0.000 -0.000 3/21504 420.0 0.616 0.616 0.508 -0.000 -0.000 -0.000 3/21504 430.0 0.602 0.602 0.497 -0.000 -0.000 -0.000 3/21504 440.0 0.589 0.589 0.486 -0.000 -0.000 -0.000 3/21504 450.0 0.576 0.576 0.476 -0.000 -0.000 -0.000 3/21504 460.0 0.564 0.564 0.466 -0.000 -0.000 -0.000 3/21504 470.0 0.553 0.553 0.456 -0.000 -0.000 -0.000 3/21504 480.0 0.542 0.542 0.447 -0.000 -0.000 -0.000 3/21504 490.0 0.531 0.531 0.438 -0.000 -0.000 -0.000 3/21504 500.0 0.520 0.520 0.429 -0.000 -0.000 -0.000 3/21504 510.0 0.511 0.511 0.421 -0.000 -0.000 -0.000 3/21504 520.0 0.501 0.501 0.413 -0.000 -0.000 -0.000 3/21504 530.0 0.492 0.492 0.406 -0.000 -0.000 -0.000 3/21504 540.0 0.483 0.483 0.399 -0.000 -0.000 -0.000 3/21504 550.0 0.474 0.474 0.391 -0.000 -0.000 -0.000 3/21504 560.0 0.466 0.466 0.385 -0.000 -0.000 -0.000 3/21504 570.0 0.458 0.458 0.378 -0.000 -0.000 -0.000 3/21504 580.0 0.450 0.450 0.372 -0.000 -0.000 -0.000 3/21504 590.0 0.443 0.443 0.366 -0.000 -0.000 -0.000 3/21504 600.0 0.436 0.436 0.360 -0.000 -0.000 -0.000 3/21504 610.0 0.429 0.429 0.354 -0.000 -0.000 -0.000 3/21504 620.0 0.422 0.422 0.348 -0.000 -0.000 -0.000 3/21504 630.0 0.416 0.416 0.343 -0.000 -0.000 -0.000 3/21504 640.0 0.409 0.409 0.338 -0.000 -0.000 -0.000 3/21504 650.0 0.403 0.403 0.333 -0.000 -0.000 -0.000 3/21504 660.0 0.397 0.397 0.328 -0.000 -0.000 -0.000 3/21504 670.0 0.391 0.391 0.323 -0.000 -0.000 -0.000 3/21504 680.0 0.386 0.386 0.318 -0.000 -0.000 -0.000 3/21504 690.0 0.380 0.380 0.314 -0.000 -0.000 -0.000 3/21504 700.0 0.375 0.375 0.309 -0.000 -0.000 -0.000 3/21504 710.0 0.370 0.370 0.305 -0.000 -0.000 -0.000 3/21504 720.0 0.365 0.365 0.301 -0.000 -0.000 -0.000 3/21504 730.0 0.360 0.360 0.297 -0.000 -0.000 -0.000 3/21504 740.0 0.355 0.355 0.293 -0.000 -0.000 -0.000 3/21504 750.0 0.350 0.350 0.289 -0.000 -0.000 -0.000 3/21504 760.0 0.346 0.346 0.285 -0.000 -0.000 -0.000 3/21504 770.0 0.341 0.341 0.282 -0.000 -0.000 -0.000 3/21504 780.0 0.337 0.337 0.278 -0.000 -0.000 -0.000 3/21504 790.0 0.333 0.333 0.275 -0.000 -0.000 -0.000 3/21504 800.0 0.329 0.329 0.271 -0.000 -0.000 -0.000 3/21504 810.0 0.325 0.325 0.268 -0.000 -0.000 -0.000 3/21504 820.0 0.321 0.321 0.265 -0.000 -0.000 -0.000 3/21504 830.0 0.317 0.317 0.262 -0.000 -0.000 -0.000 3/21504 840.0 0.313 0.313 0.259 -0.000 -0.000 -0.000 3/21504 850.0 0.310 0.310 0.256 -0.000 -0.000 -0.000 3/21504 860.0 0.306 0.306 0.253 -0.000 -0.000 -0.000 3/21504 870.0 0.303 0.303 0.250 -0.000 -0.000 -0.000 3/21504 880.0 0.299 0.299 0.247 -0.000 -0.000 -0.000 3/21504 890.0 0.296 0.296 0.244 -0.000 -0.000 -0.000 3/21504 900.0 0.293 0.293 0.242 -0.000 -0.000 -0.000 3/21504 910.0 0.290 0.290 0.239 -0.000 -0.000 -0.000 3/21504 920.0 0.287 0.287 0.237 -0.000 -0.000 -0.000 3/21504 930.0 0.284 0.284 0.234 -0.000 -0.000 -0.000 3/21504 940.0 0.281 0.281 0.232 -0.000 -0.000 -0.000 3/21504 950.0 0.278 0.278 0.229 -0.000 -0.000 -0.000 3/21504 960.0 0.275 0.275 0.227 -0.000 -0.000 -0.000 3/21504 970.0 0.272 0.272 0.225 -0.000 -0.000 -0.000 3/21504 980.0 0.269 0.269 0.222 -0.000 -0.000 -0.000 3/21504 990.0 0.267 0.267 0.220 -0.000 -0.000 -0.000 3/21504 1000.0 0.264 0.264 0.218 -0.000 -0.000 -0.000 3/21504 Thermal conductivity related properties were written into "kappa-m18112.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:49:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|