----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:36:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.115367291664166 0.000000000000000 0.000000000000000 b -2.057683645832084 3.564012620484732 0.000000000000000 c 0.000000000000000 0.000000000000000 6.556081870000000 Atomic positions (fractional): *1 Li 0.66666666666667 0.33333333333333 0.37711303780958 6.941 2 Li 0.33333333333333 0.66666666666667 0.62288696219042 6.941 *3 P 0.66666666666667 0.33333333333333 0.77033326551474 30.974 4 P 0.33333333333333 0.66666666666667 0.22966673448526 30.974 *5 Ce 0.00000000000000 0.00000000000000 0.00000000000000 140.116 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.115367291664166 0.000000000000000 0.000000000000000 b -2.057683645832084 3.564012620484732 0.000000000000000 c 0.000000000000000 0.000000000000000 6.556081870000000 Atomic positions (fractional): *1 Li 0.66666666666667 0.33333333333333 0.37711303780958 6.941 > 1 2 Li 0.33333333333333 0.66666666666667 0.62288696219042 6.941 > 2 *3 P 0.66666666666667 0.33333333333333 0.77033326551474 30.974 > 3 4 P 0.33333333333333 0.66666666666667 0.22966673448526 30.974 > 4 *5 Ce 0.00000000000000 0.00000000000000 0.00000000000000 140.116 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.346101874992497 0.000000000000000 0.000000000000000 b -6.173050937496253 10.692037861454196 0.000000000000000 c 0.000000000000000 0.000000000000000 13.112163740000000 Atomic positions (fractional): *1 Li 0.22222222222222 0.11111111111111 0.18855651890479 6.941 > 1 2 Li 0.55555555555556 0.11111111111111 0.18855651890479 6.941 > 1 3 Li 0.88888888888889 0.11111111111111 0.18855651890479 6.941 > 1 4 Li 0.22222222222222 0.44444444444444 0.18855651890479 6.941 > 1 5 Li 0.55555555555556 0.44444444444444 0.18855651890479 6.941 > 1 6 Li 0.88888888888889 0.44444444444444 0.18855651890479 6.941 > 1 7 Li 0.22222222222222 0.77777777777778 0.18855651890479 6.941 > 1 8 Li 0.55555555555556 0.77777777777778 0.18855651890479 6.941 > 1 9 Li 0.88888888888889 0.77777777777778 0.18855651890479 6.941 > 1 10 Li 0.22222222222222 0.11111111111111 0.68855651890479 6.941 > 1 11 Li 0.55555555555556 0.11111111111111 0.68855651890479 6.941 > 1 12 Li 0.88888888888889 0.11111111111111 0.68855651890479 6.941 > 1 13 Li 0.22222222222222 0.44444444444444 0.68855651890479 6.941 > 1 14 Li 0.55555555555556 0.44444444444444 0.68855651890479 6.941 > 1 15 Li 0.88888888888889 0.44444444444444 0.68855651890479 6.941 > 1 16 Li 0.22222222222222 0.77777777777778 0.68855651890479 6.941 > 1 17 Li 0.55555555555556 0.77777777777778 0.68855651890479 6.941 > 1 18 Li 0.88888888888889 0.77777777777778 0.68855651890479 6.941 > 1 19 Li 0.11111111111111 0.22222222222222 0.31144348109521 6.941 > 2 20 Li 0.44444444444444 0.22222222222222 0.31144348109521 6.941 > 2 21 Li 0.77777777777778 0.22222222222222 0.31144348109521 6.941 > 2 22 Li 0.11111111111111 0.55555555555556 0.31144348109521 6.941 > 2 23 Li 0.44444444444444 0.55555555555556 0.31144348109521 6.941 > 2 24 Li 0.77777777777778 0.55555555555556 0.31144348109521 6.941 > 2 25 Li 0.11111111111111 0.88888888888889 0.31144348109521 6.941 > 2 26 Li 0.44444444444444 0.88888888888889 0.31144348109521 6.941 > 2 27 Li 0.77777777777778 0.88888888888889 0.31144348109521 6.941 > 2 28 Li 0.11111111111111 0.22222222222222 0.81144348109521 6.941 > 2 29 Li 0.44444444444444 0.22222222222222 0.81144348109521 6.941 > 2 30 Li 0.77777777777778 0.22222222222222 0.81144348109521 6.941 > 2 31 Li 0.11111111111111 0.55555555555556 0.81144348109521 6.941 > 2 32 Li 0.44444444444444 0.55555555555556 0.81144348109521 6.941 > 2 33 Li 0.77777777777778 0.55555555555556 0.81144348109521 6.941 > 2 34 Li 0.11111111111111 0.88888888888889 0.81144348109521 6.941 > 2 35 Li 0.44444444444444 0.88888888888889 0.81144348109521 6.941 > 2 36 Li 0.77777777777778 0.88888888888889 0.81144348109521 6.941 > 2 *37 P 0.22222222222222 0.11111111111111 0.38516663275737 30.974 > 3 38 P 0.55555555555556 0.11111111111111 0.38516663275737 30.974 > 3 39 P 0.88888888888889 0.11111111111111 0.38516663275737 30.974 > 3 40 P 0.22222222222222 0.44444444444444 0.38516663275737 30.974 > 3 41 P 0.55555555555556 0.44444444444444 0.38516663275737 30.974 > 3 42 P 0.88888888888889 0.44444444444444 0.38516663275737 30.974 > 3 43 P 0.22222222222222 0.77777777777778 0.38516663275737 30.974 > 3 44 P 0.55555555555556 0.77777777777778 0.38516663275737 30.974 > 3 45 P 0.88888888888889 0.77777777777778 0.38516663275737 30.974 > 3 46 P 0.22222222222222 0.11111111111111 0.88516663275737 30.974 > 3 47 P 0.55555555555556 0.11111111111111 0.88516663275737 30.974 > 3 48 P 0.88888888888889 0.11111111111111 0.88516663275737 30.974 > 3 49 P 0.22222222222222 0.44444444444444 0.88516663275737 30.974 > 3 50 P 0.55555555555556 0.44444444444444 0.88516663275737 30.974 > 3 51 P 0.88888888888889 0.44444444444444 0.88516663275737 30.974 > 3 52 P 0.22222222222222 0.77777777777778 0.88516663275737 30.974 > 3 53 P 0.55555555555556 0.77777777777778 0.88516663275737 30.974 > 3 54 P 0.88888888888889 0.77777777777778 0.88516663275737 30.974 > 3 55 P 0.11111111111111 0.22222222222222 0.11483336724263 30.974 > 4 56 P 0.44444444444444 0.22222222222222 0.11483336724263 30.974 > 4 57 P 0.77777777777778 0.22222222222222 0.11483336724263 30.974 > 4 58 P 0.11111111111111 0.55555555555556 0.11483336724263 30.974 > 4 59 P 0.44444444444444 0.55555555555556 0.11483336724263 30.974 > 4 60 P 0.77777777777778 0.55555555555556 0.11483336724263 30.974 > 4 61 P 0.11111111111111 0.88888888888889 0.11483336724263 30.974 > 4 62 P 0.44444444444444 0.88888888888889 0.11483336724263 30.974 > 4 63 P 0.77777777777778 0.88888888888889 0.11483336724263 30.974 > 4 64 P 0.11111111111111 0.22222222222222 0.61483336724263 30.974 > 4 65 P 0.44444444444444 0.22222222222222 0.61483336724263 30.974 > 4 66 P 0.77777777777778 0.22222222222222 0.61483336724263 30.974 > 4 67 P 0.11111111111111 0.55555555555556 0.61483336724263 30.974 > 4 68 P 0.44444444444444 0.55555555555556 0.61483336724263 30.974 > 4 69 P 0.77777777777778 0.55555555555556 0.61483336724263 30.974 > 4 70 P 0.11111111111111 0.88888888888889 0.61483336724263 30.974 > 4 71 P 0.44444444444444 0.88888888888889 0.61483336724263 30.974 > 4 72 P 0.77777777777778 0.88888888888889 0.61483336724263 30.974 > 4 *73 Ce 0.00000000000000 0.00000000000000 0.00000000000000 140.116 > 5 74 Ce 0.33333333333333 0.00000000000000 0.00000000000000 140.116 > 5 75 Ce 0.66666666666667 0.00000000000000 0.00000000000000 140.116 > 5 76 Ce 0.00000000000000 0.33333333333333 0.00000000000000 140.116 > 5 77 Ce 0.33333333333333 0.33333333333333 0.00000000000000 140.116 > 5 78 Ce 0.66666666666667 0.33333333333333 0.00000000000000 140.116 > 5 79 Ce 0.00000000000000 0.66666666666667 0.00000000000000 140.116 > 5 80 Ce 0.33333333333333 0.66666666666667 0.00000000000000 140.116 > 5 81 Ce 0.66666666666667 0.66666666666667 0.00000000000000 140.116 > 5 82 Ce 0.00000000000000 0.00000000000000 0.50000000000000 140.116 > 5 83 Ce 0.33333333333333 0.00000000000000 0.50000000000000 140.116 > 5 84 Ce 0.66666666666667 0.00000000000000 0.50000000000000 140.116 > 5 85 Ce 0.00000000000000 0.33333333333333 0.50000000000000 140.116 > 5 86 Ce 0.33333333333333 0.33333333333333 0.50000000000000 140.116 > 5 87 Ce 0.66666666666667 0.33333333333333 0.50000000000000 140.116 > 5 88 Ce 0.00000000000000 0.66666666666667 0.50000000000000 140.116 > 5 89 Ce 0.33333333333333 0.66666666666667 0.50000000000000 140.116 > 5 90 Ce 0.66666666666667 0.66666666666667 0.50000000000000 140.116 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.5707176 0.0000000 0.0000000 0.0000000 16.5707176 0.0000000 0.0000000 0.0000000 10.3709925 -------------------------- Born effective charges -------------------------- 1 Li 0.7123333 0.0000000 0.0000000 0.0000000 0.7123333 0.0000000 0.0000000 0.0000000 1.4127101 2 Li 0.7123333 0.0000000 0.0000000 0.0000000 0.7123333 0.0000000 0.0000000 0.0000000 1.4127101 3 P -3.6559205 -0.0000000 0.0000000 0.0000000 -3.6559205 0.0000000 0.0000000 0.0000000 -2.3629565 4 P -3.6559205 -0.0000000 0.0000000 0.0000000 -3.6559205 0.0000000 0.0000000 0.0000000 -2.3629565 5 Ce 5.8871744 0.0000000 0.0000000 0.0000000 5.8871744 0.0000000 0.0000000 0.0000000 1.9004928 ---------------------------------------------------------------------------- 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: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 198 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.141 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.148 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 198 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:36:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:36:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.115367291664166 0.000000000000000 0.000000000000000 b -2.057683645832084 3.564012620484732 0.000000000000000 c 0.000000000000000 0.000000000000000 6.556081870000000 Atomic positions (fractional): 1 Li 0.66666666666667 0.33333333333333 0.37711303780958 6.941 2 Li 0.33333333333333 0.66666666666667 0.62288696219042 6.941 3 P 0.66666666666667 0.33333333333333 0.77033326551474 30.974 4 P 0.33333333333333 0.66666666666667 0.22966673448526 30.974 5 Ce 0.00000000000000 0.00000000000000 0.00000000000000 140.116 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.346101874992497 0.000000000000000 0.000000000000000 b -6.173050937496253 10.692037861454196 0.000000000000000 c 0.000000000000000 0.000000000000000 13.112163740000000 Atomic positions (fractional): 1 Li 0.22222222222222 0.11111111111111 0.18855651890479 6.941 > 1 2 Li 0.55555555555556 0.11111111111111 0.18855651890479 6.941 > 1 3 Li 0.88888888888889 0.11111111111111 0.18855651890479 6.941 > 1 4 Li 0.22222222222222 0.44444444444444 0.18855651890479 6.941 > 1 5 Li 0.55555555555556 0.44444444444444 0.18855651890479 6.941 > 1 6 Li 0.88888888888889 0.44444444444444 0.18855651890479 6.941 > 1 7 Li 0.22222222222222 0.77777777777778 0.18855651890479 6.941 > 1 8 Li 0.55555555555556 0.77777777777778 0.18855651890479 6.941 > 1 9 Li 0.88888888888889 0.77777777777778 0.18855651890479 6.941 > 1 10 Li 0.22222222222222 0.11111111111111 0.68855651890479 6.941 > 1 11 Li 0.55555555555556 0.11111111111111 0.68855651890479 6.941 > 1 12 Li 0.88888888888889 0.11111111111111 0.68855651890479 6.941 > 1 13 Li 0.22222222222222 0.44444444444444 0.68855651890479 6.941 > 1 14 Li 0.55555555555556 0.44444444444444 0.68855651890479 6.941 > 1 15 Li 0.88888888888889 0.44444444444444 0.68855651890479 6.941 > 1 16 Li 0.22222222222222 0.77777777777778 0.68855651890479 6.941 > 1 17 Li 0.55555555555556 0.77777777777778 0.68855651890479 6.941 > 1 18 Li 0.88888888888889 0.77777777777778 0.68855651890479 6.941 > 1 19 Li 0.11111111111111 0.22222222222222 0.31144348109521 6.941 > 19 20 Li 0.44444444444444 0.22222222222222 0.31144348109521 6.941 > 19 21 Li 0.77777777777778 0.22222222222222 0.31144348109521 6.941 > 19 22 Li 0.11111111111111 0.55555555555556 0.31144348109521 6.941 > 19 23 Li 0.44444444444444 0.55555555555556 0.31144348109521 6.941 > 19 24 Li 0.77777777777778 0.55555555555556 0.31144348109521 6.941 > 19 25 Li 0.11111111111111 0.88888888888889 0.31144348109521 6.941 > 19 26 Li 0.44444444444444 0.88888888888889 0.31144348109521 6.941 > 19 27 Li 0.77777777777778 0.88888888888889 0.31144348109521 6.941 > 19 28 Li 0.11111111111111 0.22222222222222 0.81144348109521 6.941 > 19 29 Li 0.44444444444444 0.22222222222222 0.81144348109521 6.941 > 19 30 Li 0.77777777777778 0.22222222222222 0.81144348109521 6.941 > 19 31 Li 0.11111111111111 0.55555555555556 0.81144348109521 6.941 > 19 32 Li 0.44444444444444 0.55555555555556 0.81144348109521 6.941 > 19 33 Li 0.77777777777778 0.55555555555556 0.81144348109521 6.941 > 19 34 Li 0.11111111111111 0.88888888888889 0.81144348109521 6.941 > 19 35 Li 0.44444444444444 0.88888888888889 0.81144348109521 6.941 > 19 36 Li 0.77777777777778 0.88888888888889 0.81144348109521 6.941 > 19 37 P 0.22222222222222 0.11111111111111 0.38516663275737 30.974 > 37 38 P 0.55555555555556 0.11111111111111 0.38516663275737 30.974 > 37 39 P 0.88888888888889 0.11111111111111 0.38516663275737 30.974 > 37 40 P 0.22222222222222 0.44444444444444 0.38516663275737 30.974 > 37 41 P 0.55555555555556 0.44444444444444 0.38516663275737 30.974 > 37 42 P 0.88888888888889 0.44444444444444 0.38516663275737 30.974 > 37 43 P 0.22222222222222 0.77777777777778 0.38516663275737 30.974 > 37 44 P 0.55555555555556 0.77777777777778 0.38516663275737 30.974 > 37 45 P 0.88888888888889 0.77777777777778 0.38516663275737 30.974 > 37 46 P 0.22222222222222 0.11111111111111 0.88516663275737 30.974 > 37 47 P 0.55555555555556 0.11111111111111 0.88516663275737 30.974 > 37 48 P 0.88888888888889 0.11111111111111 0.88516663275737 30.974 > 37 49 P 0.22222222222222 0.44444444444444 0.88516663275737 30.974 > 37 50 P 0.55555555555556 0.44444444444444 0.88516663275737 30.974 > 37 51 P 0.88888888888889 0.44444444444444 0.88516663275737 30.974 > 37 52 P 0.22222222222222 0.77777777777778 0.88516663275737 30.974 > 37 53 P 0.55555555555556 0.77777777777778 0.88516663275737 30.974 > 37 54 P 0.88888888888889 0.77777777777778 0.88516663275737 30.974 > 37 55 P 0.11111111111111 0.22222222222222 0.11483336724263 30.974 > 55 56 P 0.44444444444444 0.22222222222222 0.11483336724263 30.974 > 55 57 P 0.77777777777778 0.22222222222222 0.11483336724263 30.974 > 55 58 P 0.11111111111111 0.55555555555556 0.11483336724263 30.974 > 55 59 P 0.44444444444444 0.55555555555556 0.11483336724263 30.974 > 55 60 P 0.77777777777778 0.55555555555556 0.11483336724263 30.974 > 55 61 P 0.11111111111111 0.88888888888889 0.11483336724263 30.974 > 55 62 P 0.44444444444444 0.88888888888889 0.11483336724263 30.974 > 55 63 P 0.77777777777778 0.88888888888889 0.11483336724263 30.974 > 55 64 P 0.11111111111111 0.22222222222222 0.61483336724263 30.974 > 55 65 P 0.44444444444444 0.22222222222222 0.61483336724263 30.974 > 55 66 P 0.77777777777778 0.22222222222222 0.61483336724263 30.974 > 55 67 P 0.11111111111111 0.55555555555556 0.61483336724263 30.974 > 55 68 P 0.44444444444444 0.55555555555556 0.61483336724263 30.974 > 55 69 P 0.77777777777778 0.55555555555556 0.61483336724263 30.974 > 55 70 P 0.11111111111111 0.88888888888889 0.61483336724263 30.974 > 55 71 P 0.44444444444444 0.88888888888889 0.61483336724263 30.974 > 55 72 P 0.77777777777778 0.88888888888889 0.61483336724263 30.974 > 55 73 Ce 0.00000000000000 0.00000000000000 0.00000000000000 140.116 > 73 74 Ce 0.33333333333333 0.00000000000000 0.00000000000000 140.116 > 73 75 Ce 0.66666666666667 0.00000000000000 0.00000000000000 140.116 > 73 76 Ce 0.00000000000000 0.33333333333333 0.00000000000000 140.116 > 73 77 Ce 0.33333333333333 0.33333333333333 0.00000000000000 140.116 > 73 78 Ce 0.66666666666667 0.33333333333333 0.00000000000000 140.116 > 73 79 Ce 0.00000000000000 0.66666666666667 0.00000000000000 140.116 > 73 80 Ce 0.33333333333333 0.66666666666667 0.00000000000000 140.116 > 73 81 Ce 0.66666666666667 0.66666666666667 0.00000000000000 140.116 > 73 82 Ce 0.00000000000000 0.00000000000000 0.50000000000000 140.116 > 73 83 Ce 0.33333333333333 0.00000000000000 0.50000000000000 140.116 > 73 84 Ce 0.66666666666667 0.00000000000000 0.50000000000000 140.116 > 73 85 Ce 0.00000000000000 0.33333333333333 0.50000000000000 140.116 > 73 86 Ce 0.33333333333333 0.33333333333333 0.50000000000000 140.116 > 73 87 Ce 0.66666666666667 0.33333333333333 0.50000000000000 140.116 > 73 88 Ce 0.00000000000000 0.66666666666667 0.50000000000000 140.116 > 73 89 Ce 0.33333333333333 0.66666666666667 0.50000000000000 140.116 > 73 90 Ce 0.66666666666667 0.66666666666667 0.50000000000000 140.116 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.5707176 0.0000000 0.0000000 0.0000000 16.5707176 0.0000000 0.0000000 0.0000000 10.3709925 -------------------------- Born effective charges -------------------------- 1 Li 0.7123333 0.0000000 0.0000000 0.0000000 0.7123333 0.0000000 0.0000000 0.0000000 1.4127101 2 Li 0.7123333 0.0000000 0.0000000 0.0000000 0.7123333 0.0000000 0.0000000 0.0000000 1.4127101 3 P -3.6559205 -0.0000000 0.0000000 0.0000000 -3.6559205 0.0000000 0.0000000 0.0000000 -2.3629565 4 P -3.6559205 -0.0000000 0.0000000 0.0000000 -3.6559205 0.0000000 0.0000000 0.0000000 -2.3629565 5 Ce 5.8871744 0.0000000 0.0000000 0.0000000 5.8871744 0.0000000 0.0000000 0.0000000 1.9004928 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:36:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:36:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.115367291664166 0.000000000000000 0.000000000000000 b -2.057683645832084 3.564012620484732 0.000000000000000 c 0.000000000000000 0.000000000000000 6.556081870000000 Atomic positions (fractional): 1 Li 0.66666666666667 0.33333333333333 0.37711303780958 6.941 2 Li 0.33333333333333 0.66666666666667 0.62288696219042 6.941 3 P 0.66666666666667 0.33333333333333 0.77033326551474 30.974 4 P 0.33333333333333 0.66666666666667 0.22966673448526 30.974 5 Ce 0.00000000000000 0.00000000000000 0.00000000000000 140.116 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.346101874992497 0.000000000000000 0.000000000000000 b -6.173050937496253 10.692037861454196 0.000000000000000 c 0.000000000000000 0.000000000000000 13.112163740000000 Atomic positions (fractional): 1 Li 0.22222222222222 0.11111111111111 0.18855651890479 6.941 > 1 2 Li 0.55555555555556 0.11111111111111 0.18855651890479 6.941 > 1 3 Li 0.88888888888889 0.11111111111111 0.18855651890479 6.941 > 1 4 Li 0.22222222222222 0.44444444444444 0.18855651890479 6.941 > 1 5 Li 0.55555555555556 0.44444444444444 0.18855651890479 6.941 > 1 6 Li 0.88888888888889 0.44444444444444 0.18855651890479 6.941 > 1 7 Li 0.22222222222222 0.77777777777778 0.18855651890479 6.941 > 1 8 Li 0.55555555555556 0.77777777777778 0.18855651890479 6.941 > 1 9 Li 0.88888888888889 0.77777777777778 0.18855651890479 6.941 > 1 10 Li 0.22222222222222 0.11111111111111 0.68855651890479 6.941 > 1 11 Li 0.55555555555556 0.11111111111111 0.68855651890479 6.941 > 1 12 Li 0.88888888888889 0.11111111111111 0.68855651890479 6.941 > 1 13 Li 0.22222222222222 0.44444444444444 0.68855651890479 6.941 > 1 14 Li 0.55555555555556 0.44444444444444 0.68855651890479 6.941 > 1 15 Li 0.88888888888889 0.44444444444444 0.68855651890479 6.941 > 1 16 Li 0.22222222222222 0.77777777777778 0.68855651890479 6.941 > 1 17 Li 0.55555555555556 0.77777777777778 0.68855651890479 6.941 > 1 18 Li 0.88888888888889 0.77777777777778 0.68855651890479 6.941 > 1 19 Li 0.11111111111111 0.22222222222222 0.31144348109521 6.941 > 19 20 Li 0.44444444444444 0.22222222222222 0.31144348109521 6.941 > 19 21 Li 0.77777777777778 0.22222222222222 0.31144348109521 6.941 > 19 22 Li 0.11111111111111 0.55555555555556 0.31144348109521 6.941 > 19 23 Li 0.44444444444444 0.55555555555556 0.31144348109521 6.941 > 19 24 Li 0.77777777777778 0.55555555555556 0.31144348109521 6.941 > 19 25 Li 0.11111111111111 0.88888888888889 0.31144348109521 6.941 > 19 26 Li 0.44444444444444 0.88888888888889 0.31144348109521 6.941 > 19 27 Li 0.77777777777778 0.88888888888889 0.31144348109521 6.941 > 19 28 Li 0.11111111111111 0.22222222222222 0.81144348109521 6.941 > 19 29 Li 0.44444444444444 0.22222222222222 0.81144348109521 6.941 > 19 30 Li 0.77777777777778 0.22222222222222 0.81144348109521 6.941 > 19 31 Li 0.11111111111111 0.55555555555556 0.81144348109521 6.941 > 19 32 Li 0.44444444444444 0.55555555555556 0.81144348109521 6.941 > 19 33 Li 0.77777777777778 0.55555555555556 0.81144348109521 6.941 > 19 34 Li 0.11111111111111 0.88888888888889 0.81144348109521 6.941 > 19 35 Li 0.44444444444444 0.88888888888889 0.81144348109521 6.941 > 19 36 Li 0.77777777777778 0.88888888888889 0.81144348109521 6.941 > 19 37 P 0.22222222222222 0.11111111111111 0.38516663275737 30.974 > 37 38 P 0.55555555555556 0.11111111111111 0.38516663275737 30.974 > 37 39 P 0.88888888888889 0.11111111111111 0.38516663275737 30.974 > 37 40 P 0.22222222222222 0.44444444444444 0.38516663275737 30.974 > 37 41 P 0.55555555555556 0.44444444444444 0.38516663275737 30.974 > 37 42 P 0.88888888888889 0.44444444444444 0.38516663275737 30.974 > 37 43 P 0.22222222222222 0.77777777777778 0.38516663275737 30.974 > 37 44 P 0.55555555555556 0.77777777777778 0.38516663275737 30.974 > 37 45 P 0.88888888888889 0.77777777777778 0.38516663275737 30.974 > 37 46 P 0.22222222222222 0.11111111111111 0.88516663275737 30.974 > 37 47 P 0.55555555555556 0.11111111111111 0.88516663275737 30.974 > 37 48 P 0.88888888888889 0.11111111111111 0.88516663275737 30.974 > 37 49 P 0.22222222222222 0.44444444444444 0.88516663275737 30.974 > 37 50 P 0.55555555555556 0.44444444444444 0.88516663275737 30.974 > 37 51 P 0.88888888888889 0.44444444444444 0.88516663275737 30.974 > 37 52 P 0.22222222222222 0.77777777777778 0.88516663275737 30.974 > 37 53 P 0.55555555555556 0.77777777777778 0.88516663275737 30.974 > 37 54 P 0.88888888888889 0.77777777777778 0.88516663275737 30.974 > 37 55 P 0.11111111111111 0.22222222222222 0.11483336724263 30.974 > 55 56 P 0.44444444444444 0.22222222222222 0.11483336724263 30.974 > 55 57 P 0.77777777777778 0.22222222222222 0.11483336724263 30.974 > 55 58 P 0.11111111111111 0.55555555555556 0.11483336724263 30.974 > 55 59 P 0.44444444444444 0.55555555555556 0.11483336724263 30.974 > 55 60 P 0.77777777777778 0.55555555555556 0.11483336724263 30.974 > 55 61 P 0.11111111111111 0.88888888888889 0.11483336724263 30.974 > 55 62 P 0.44444444444444 0.88888888888889 0.11483336724263 30.974 > 55 63 P 0.77777777777778 0.88888888888889 0.11483336724263 30.974 > 55 64 P 0.11111111111111 0.22222222222222 0.61483336724263 30.974 > 55 65 P 0.44444444444444 0.22222222222222 0.61483336724263 30.974 > 55 66 P 0.77777777777778 0.22222222222222 0.61483336724263 30.974 > 55 67 P 0.11111111111111 0.55555555555556 0.61483336724263 30.974 > 55 68 P 0.44444444444444 0.55555555555556 0.61483336724263 30.974 > 55 69 P 0.77777777777778 0.55555555555556 0.61483336724263 30.974 > 55 70 P 0.11111111111111 0.88888888888889 0.61483336724263 30.974 > 55 71 P 0.44444444444444 0.88888888888889 0.61483336724263 30.974 > 55 72 P 0.77777777777778 0.88888888888889 0.61483336724263 30.974 > 55 73 Ce 0.00000000000000 0.00000000000000 0.00000000000000 140.116 > 73 74 Ce 0.33333333333333 0.00000000000000 0.00000000000000 140.116 > 73 75 Ce 0.66666666666667 0.00000000000000 0.00000000000000 140.116 > 73 76 Ce 0.00000000000000 0.33333333333333 0.00000000000000 140.116 > 73 77 Ce 0.33333333333333 0.33333333333333 0.00000000000000 140.116 > 73 78 Ce 0.66666666666667 0.33333333333333 0.00000000000000 140.116 > 73 79 Ce 0.00000000000000 0.66666666666667 0.00000000000000 140.116 > 73 80 Ce 0.33333333333333 0.66666666666667 0.00000000000000 140.116 > 73 81 Ce 0.66666666666667 0.66666666666667 0.00000000000000 140.116 > 73 82 Ce 0.00000000000000 0.00000000000000 0.50000000000000 140.116 > 73 83 Ce 0.33333333333333 0.00000000000000 0.50000000000000 140.116 > 73 84 Ce 0.66666666666667 0.00000000000000 0.50000000000000 140.116 > 73 85 Ce 0.00000000000000 0.33333333333333 0.50000000000000 140.116 > 73 86 Ce 0.33333333333333 0.33333333333333 0.50000000000000 140.116 > 73 87 Ce 0.66666666666667 0.33333333333333 0.50000000000000 140.116 > 73 88 Ce 0.00000000000000 0.66666666666667 0.50000000000000 140.116 > 73 89 Ce 0.33333333333333 0.66666666666667 0.50000000000000 140.116 > 73 90 Ce 0.66666666666667 0.66666666666667 0.50000000000000 140.116 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 16.5707176 0.0000000 0.0000000 0.0000000 16.5707176 0.0000000 0.0000000 0.0000000 10.3709925 -------------------------- Born effective charges -------------------------- 1 Li 0.7123333 0.0000000 0.0000000 0.0000000 0.7123333 0.0000000 0.0000000 0.0000000 1.4127101 2 Li 0.7123333 0.0000000 0.0000000 0.0000000 0.7123333 0.0000000 0.0000000 0.0000000 1.4127101 3 P -3.6559205 -0.0000000 0.0000000 0.0000000 -3.6559205 0.0000000 0.0000000 0.0000000 -2.3629565 4 P -3.6559205 -0.0000000 0.0000000 0.0000000 -3.6559205 0.0000000 0.0000000 0.0000000 -2.3629565 5 Ce 5.8871744 0.0000000 0.0000000 0.0000000 5.8871744 0.0000000 0.0000000 0.0000000 1.9004928 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 8 ] 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: 0.91, Number of G-points: 311, Lambda: 0.36 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/168) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 168 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 5.670 ( 0.000 0.000 0.000) 0.000 5.670 ( 0.000 0.000 0.000) 0.000 5.822 ( 0.000 0.000 0.000) 0.000 5.822 ( 0.000 0.000 0.000) 0.000 7.167 ( 0.000 0.000 0.000) 0.000 7.873 ( 0.000 0.000 0.000) 0.000 9.849 ( 0.000 0.000 0.000) 0.000 9.849 ( 0.000 0.000 0.000) 0.000 10.441 ( 0.000 0.000 0.000) 0.000 10.832 ( 0.000 0.000 0.000) 0.000 10.832 ( 0.000 0.000 0.000) 0.000 10.996 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/168) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 25.579 14.768 1.486) 29.573 0.633 ( 27.355 15.793 2.975) 31.727 1.091 ( 46.470 26.829 -2.316) 53.708 5.670 ( 0.035 0.020 -2.884) 2.884 5.841 ( 1.648 0.951 2.304) 2.988 5.891 ( 5.695 3.288 1.835) 6.827 6.658 ( 1.760 1.016 -1.904) 2.785 7.119 ( -4.041 -2.333 -0.419) 4.685 7.848 ( -2.116 -1.222 0.020) 2.444 9.821 ( -2.355 -1.359 -0.673) 2.801 10.355 ( -6.287 -3.630 0.649) 7.288 10.743 ( -10.663 -6.156 -7.203) 14.265 10.834 ( 0.167 0.096 0.703) 0.729 10.896 ( 3.874 2.236 3.615) 5.751 11.149 ( 6.295 3.634 3.374) 8.013 ======================= Grid point 2 (3/168) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 24.813 14.326 1.729) 28.703 1.264 ( 27.087 15.639 3.067) 31.428 2.132 ( 43.063 24.863 -1.893) 49.761 5.673 ( 0.258 0.149 -4.162) 4.173 5.897 ( 3.156 1.822 3.092) 4.779 6.066 ( 8.893 5.134 4.021) 11.028 6.717 ( 3.333 1.924 -3.915) 5.490 6.991 ( -6.590 -3.805 -1.366) 7.731 7.783 ( -3.286 -1.897 0.156) 3.797 9.742 ( -4.391 -2.535 -1.069) 5.181 10.190 ( -7.554 -4.361 -1.088) 8.791 10.472 ( -12.521 -7.229 -0.536) 14.468 10.839 ( 0.280 0.161 1.100) 1.146 10.982 ( 3.086 1.782 -2.169) 4.171 11.269 ( 4.088 2.360 4.682) 6.649 ======================= Grid point 3 (4/168) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 22.433 12.952 1.911) 25.974 1.880 ( 25.893 14.949 3.153) 30.064 3.055 ( 35.934 20.746 -0.986) 41.505 5.682 ( 0.477 0.275 -4.127) 4.164 5.985 ( 4.356 2.515 2.690) 5.705 6.274 ( 8.468 4.889 6.237) 11.598 6.778 ( -2.493 -1.439 -2.864) 4.060 6.882 ( 2.601 1.502 -5.790) 6.523 7.704 ( -3.428 -1.979 0.501) 3.990 9.623 ( -5.710 -3.297 -1.080) 6.682 10.004 ( -8.981 -5.185 -3.503) 10.946 10.177 ( -12.489 -7.210 3.058) 14.741 10.846 ( 0.278 0.160 1.090) 1.136 11.032 ( 1.327 0.766 -3.421) 3.749 11.339 ( 2.041 1.178 5.084) 5.603 ======================= Grid point 4 (5/168) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 18.185 10.499 1.911) 21.085 2.449 ( 22.978 13.266 3.095) 26.712 3.758 ( 24.123 13.928 0.496) 27.860 5.694 ( 0.483 0.279 -3.453) 3.498 6.093 ( 4.767 2.752 1.792) 5.789 6.432 ( 4.386 2.532 2.112) 5.487 6.676 ( -2.391 -1.380 1.915) 3.360 7.094 ( 13.253 7.651 -8.030) 17.282 7.627 ( -3.174 -1.832 1.213) 3.860 9.487 ( -5.907 -3.410 -0.798) 6.867 9.750 ( -12.788 -7.383 -0.931) 14.796 9.919 ( -9.912 -5.723 0.402) 11.453 10.851 ( 0.150 0.086 0.805) 0.823 11.048 ( 0.164 0.095 -3.092) 3.098 11.367 ( 0.448 0.259 4.797) 4.825 ======================= Grid point 5 (6/168) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.559 ( 12.488 7.210 1.620) 14.510 2.925 ( 17.686 10.211 2.659) 20.594 4.161 ( 11.078 6.396 1.863) 12.926 5.703 ( 0.272 0.157 -2.506) 2.526 6.196 ( 3.984 2.300 0.891) 4.686 6.446 ( -1.641 -0.948 -6.433) 6.707 6.738 ( 6.263 3.616 7.407) 10.352 7.435 ( 11.368 6.563 -7.026) 14.889 7.587 ( 3.980 2.298 3.020) 5.500 9.360 ( -4.801 -2.772 -0.421) 5.560 9.446 ( -12.852 -7.420 2.473) 15.045 9.690 ( -10.225 -5.903 -3.737) 12.384 10.852 ( -0.013 -0.008 0.455) 0.455 11.046 ( -0.246 -0.142 -1.873) 1.895 11.366 ( -0.399 -0.230 3.742) 3.770 ======================= Grid point 6 (7/168) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.776 ( 6.205 3.582 0.953) 7.228 3.248 ( 9.788 5.651 1.607) 11.416 4.312 ( 3.070 1.772 1.695) 3.929 5.706 ( 0.052 0.030 -1.352) 1.353 6.269 ( 2.201 1.271 0.288) 2.558 6.416 ( -0.709 -0.410 -4.488) 4.562 6.881 ( 5.053 2.917 3.748) 6.935 7.456 ( -1.884 -1.088 -0.730) 2.295 7.936 ( 17.044 9.840 -0.205) 19.682 9.175 ( -10.241 -5.913 2.345) 12.055 9.273 ( -2.650 -1.530 -0.140) 3.064 9.460 ( -8.748 -5.051 -3.882) 10.821 10.851 ( -0.074 -0.042 0.183) 0.202 11.040 ( -0.210 -0.121 -0.689) 0.730 11.355 ( -0.447 -0.258 2.020) 2.085 ======================= Grid point 7 (8/168) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.847 ( 0.000 0.000 0.000) 0.000 3.363 ( 0.000 0.000 0.000) 0.000 4.342 ( 0.000 0.000 0.000) 0.000 5.707 ( 0.000 0.000 0.000) 0.000 6.295 ( 0.000 0.000 -0.000) 0.000 6.410 ( 0.000 0.000 0.000) 0.000 6.943 ( 0.000 0.000 -0.000) 0.000 7.431 ( 0.000 0.000 0.000) 0.000 8.175 ( 0.000 0.000 -0.000) 0.000 9.029 ( 0.000 0.000 0.000) 0.000 9.241 ( 0.000 0.000 0.000) 0.000 9.346 ( 0.000 0.000 0.000) 0.000 10.850 ( 0.000 0.000 0.000) 0.000 11.037 ( 0.000 0.000 -0.000) 0.000 11.349 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/168) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 14.344 24.844 0.000) 28.688 1.112 ( 16.103 27.891 0.000) 32.205 1.858 ( 25.409 44.010 0.000) 50.819 5.676 ( 0.248 0.430 0.000) 0.496 5.868 ( 1.388 2.403 0.000) 2.775 6.020 ( 4.990 8.643 0.000) 9.980 6.698 ( 1.685 2.918 0.000) 3.370 7.031 ( -3.583 -6.207 0.000) 7.167 7.803 ( -1.797 -3.112 0.000) 3.593 9.768 ( -2.256 -3.908 0.000) 4.512 10.237 ( -4.286 -7.423 0.000) 8.572 10.548 ( -6.975 -12.081 0.000) 13.950 10.834 ( -0.039 -0.068 0.000) 0.079 10.969 ( 2.372 4.108 0.000) 4.743 11.238 ( 2.513 4.353 0.000) 5.026 ======================= Grid point 17 (10/168) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 18.244 19.901 1.019) 27.017 1.690 ( 19.307 24.858 1.697) 31.521 2.739 ( 29.659 33.263 -0.768) 44.572 5.686 ( 0.120 1.009 -2.415) 2.620 5.940 ( 3.647 3.008 1.747) 5.039 6.213 ( 6.492 8.727 3.043) 11.294 6.775 ( 2.963 3.917 -2.618) 5.565 6.890 ( -4.392 -5.817 -1.530) 7.448 7.731 ( -2.623 -3.148 0.190) 4.102 9.668 ( -4.083 -4.833 -0.602) 6.355 10.075 ( -6.037 -6.884 -1.521) 9.282 10.279 ( -9.879 -11.643 1.149) 15.313 10.838 ( 0.488 0.002 0.526) 0.718 11.036 ( 1.002 2.999 -1.806) 3.641 11.309 ( 2.292 1.444 2.873) 3.949 ======================= Grid point 18 (11/168) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 17.243 15.639 1.450) 23.324 2.261 ( 19.065 21.961 2.379) 29.179 3.502 ( 24.861 22.313 -0.142) 33.406 5.701 ( 0.058 1.599 -2.883) 3.298 6.050 ( 4.589 4.425 1.705) 6.599 6.390 ( 4.642 5.751 4.026) 8.416 6.730 ( -4.868 -1.847 0.249) 5.213 6.961 ( 9.752 5.804 -6.785) 13.222 7.654 ( -2.698 -3.005 0.661) 4.092 9.536 ( -4.941 -5.367 -0.681) 7.326 9.873 ( -9.724 -7.671 -2.660) 12.668 9.998 ( -8.677 -10.577 2.381) 13.886 10.848 ( 0.438 0.330 0.560) 0.784 11.065 ( -0.498 2.150 -2.678) 3.471 11.346 ( 1.459 -0.634 4.018) 4.321 ======================= Grid point 19 (12/168) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( 13.428 11.292 1.517) 17.610 2.774 ( 16.157 18.356 2.471) 24.579 4.016 ( 14.829 10.951 1.141) 18.470 5.718 ( -0.334 2.293 -2.452) 3.374 6.179 ( 3.740 6.282 1.114) 7.395 6.457 ( -0.120 -0.276 -4.010) 4.022 6.709 ( 1.493 4.824 6.645) 8.347 7.258 ( 15.267 8.142 -7.176) 18.732 7.583 ( -1.697 -2.186 1.856) 3.333 9.399 ( -4.449 -5.356 -0.383) 6.973 9.587 ( -12.496 -8.779 1.227) 15.321 9.768 ( -7.404 -9.219 -2.086) 12.007 10.858 ( 0.002 0.764 0.377) 0.852 11.067 ( -1.267 1.572 -2.215) 2.998 11.351 ( 0.773 -1.802 3.875) 4.343 ======================= Grid point 20 (13/168) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.703 ( 8.091 6.925 1.181) 10.716 3.170 ( 10.359 13.756 1.945) 17.330 4.254 ( 5.903 2.655 1.751) 6.705 5.733 ( -1.057 3.015 -1.600) 3.573 6.290 ( 0.958 7.088 0.832) 7.201 6.436 ( -1.201 0.507 -6.138) 6.275 6.826 ( 4.785 4.567 5.874) 8.846 7.448 ( 0.519 -3.358 -2.474) 4.204 7.730 ( 16.624 9.541 0.058) 19.167 9.273 ( -6.103 -6.808 2.230) 9.411 9.307 ( -7.588 -5.407 0.240) 9.321 9.541 ( -8.126 -8.494 -4.042) 12.431 10.863 ( -0.477 1.157 0.186) 1.265 11.057 ( -1.271 1.065 -1.115) 1.998 11.342 ( 0.552 -2.062 2.689) 3.433 ======================= Grid point 21 (14/168) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.842 ( 2.277 2.950 0.450) 3.754 3.390 ( 1.815 8.285 0.757) 8.515 4.320 ( 1.870 -0.987 0.824) 2.269 5.741 ( -1.769 3.469 -0.551) 3.932 6.348 ( -1.853 6.079 0.354) 6.365 6.432 ( -1.384 2.609 -2.631) 3.955 6.925 ( 2.503 1.203 2.018) 3.433 7.409 ( 0.468 -3.499 -0.420) 3.555 8.086 ( 11.745 4.235 0.068) 12.486 9.062 ( -6.119 -4.836 1.298) 7.907 9.234 ( -0.226 -2.081 -0.221) 2.105 9.354 ( -3.874 -5.165 -2.023) 6.766 10.865 ( -0.771 1.405 0.053) 1.603 11.048 ( -0.773 0.793 -0.270) 1.140 11.333 ( 0.751 -1.797 0.937) 2.162 ======================= Grid point 31 (15/168) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 12.003 20.790 0.000) 24.006 2.210 ( 15.194 26.317 0.000) 30.389 3.390 ( 17.424 30.179 0.000) 34.847 5.711 ( 0.863 1.495 0.000) 1.726 6.029 ( 3.416 5.917 0.000) 6.833 6.382 ( 4.072 7.054 0.000) 8.145 6.777 ( -2.251 -3.899 0.000) 4.502 6.892 ( 4.361 7.554 0.000) 8.722 7.662 ( -2.131 -3.691 0.000) 4.262 9.552 ( -3.797 -6.577 0.000) 7.595 9.922 ( -4.857 -8.412 0.000) 9.713 10.018 ( -8.132 -14.085 0.000) 16.264 10.845 ( 0.414 0.718 0.000) 0.829 11.086 ( 1.073 1.859 0.000) 2.147 11.324 ( 0.031 0.053 0.000) 0.062 ======================= Grid point 32 (16/168) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( 11.671 15.391 0.635) 19.326 2.720 ( 14.469 23.043 1.048) 27.229 3.899 ( 13.431 16.435 0.317) 21.228 5.746 ( 0.591 2.905 -1.087) 3.157 6.174 ( 5.051 8.074 0.564) 9.540 6.455 ( 0.218 0.368 -0.857) 0.958 6.762 ( -0.211 5.366 3.396) 6.354 7.104 ( 10.773 8.372 -4.236) 14.286 7.588 ( -1.998 -3.235 0.626) 3.854 9.412 ( -4.288 -6.862 -0.161) 8.093 9.698 ( -11.081 -10.108 0.240) 15.000 9.766 ( -4.707 -11.807 -0.530) 12.721 10.864 ( 0.500 1.183 0.088) 1.287 11.108 ( -0.727 2.051 -1.314) 2.542 11.315 ( 0.387 -2.288 2.041) 3.090 ======================= Grid point 33 (17/168) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.642 ( 8.544 10.128 0.844) 13.277 3.155 ( 10.769 18.953 1.368) 21.841 4.177 ( 6.713 5.003 1.005) 8.432 5.787 ( -0.261 4.508 -1.089) 4.645 6.346 ( 3.167 9.816 1.639) 10.443 6.452 ( 0.429 0.880 -5.550) 5.636 6.836 ( 0.561 6.945 6.130) 9.280 7.355 ( 7.328 -0.747 -4.932) 8.864 7.594 ( 7.101 5.146 1.413) 8.883 9.276 ( -3.413 -6.710 0.466) 7.543 9.403 ( -10.586 -9.481 1.452) 14.285 9.567 ( -5.777 -10.280 -2.799) 12.120 10.883 ( 0.020 1.683 0.025) 1.683 11.103 ( -2.059 1.909 -1.293) 3.091 11.298 ( 1.089 -3.336 2.433) 4.270 ======================= Grid point 34 (18/168) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.829 ( 3.992 5.539 0.591) 6.853 3.455 ( 4.152 14.144 0.967) 14.772 4.267 ( 2.591 -1.217 0.908) 3.003 5.822 ( -1.710 5.660 -0.567) 5.939 6.430 ( -0.740 4.703 0.464) 4.783 6.524 ( -0.562 10.131 -4.631) 11.154 6.902 ( 1.197 2.708 4.960) 5.776 7.347 ( 0.897 -6.391 -1.782) 6.695 7.896 ( 14.727 5.967 -0.055) 15.890 9.122 ( -7.030 -7.093 2.917) 10.404 9.212 ( -1.548 -4.454 -1.361) 4.908 9.371 ( -5.390 -8.051 -2.479) 10.001 10.897 ( -0.622 2.032 -0.003) 2.125 11.082 ( -1.971 1.333 -0.515) 2.434 11.289 ( 1.491 -3.104 1.402) 3.718 ======================= Grid point 35 (19/168) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.892 ( -1.127 1.952 -0.000) 2.254 3.565 ( -5.027 8.708 0.000) 10.055 4.278 ( 1.728 -2.993 -0.000) 3.456 5.837 ( -3.245 5.620 0.000) 6.489 6.448 ( -2.270 3.931 -0.000) 4.540 6.573 ( -6.158 10.666 -0.000) 12.316 6.926 ( 0.515 -0.892 0.000) 1.030 7.319 ( 3.075 -5.325 -0.000) 6.149 8.081 ( 2.675 -4.633 0.000) 5.349 9.004 ( 0.399 -0.692 -0.000) 0.799 9.192 ( 1.384 -2.397 0.000) 2.767 9.265 ( 1.906 -3.301 0.000) 3.812 10.901 ( -1.166 2.020 -0.000) 2.332 11.070 ( -0.851 1.474 -0.000) 1.702 11.286 ( 1.618 -2.803 0.000) 3.236 ======================= Grid point 47 (20/168) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.617 ( 7.105 12.306 0.000) 14.210 3.159 ( 11.662 20.199 0.000) 23.323 4.141 ( 4.406 7.631 0.000) 8.811 5.815 ( 2.222 3.849 0.000) 4.445 6.367 ( 6.179 10.702 0.000) 12.358 6.449 ( 0.114 0.198 0.000) 0.228 6.890 ( 3.406 5.900 0.000) 6.812 7.261 ( 2.867 4.966 0.000) 5.734 7.563 ( 1.749 3.029 0.000) 3.498 9.271 ( -4.026 -6.973 0.000) 8.051 9.457 ( -7.563 -13.100 0.000) 15.127 9.556 ( -5.457 -9.452 0.000) 10.914 10.892 ( 0.875 1.516 0.000) 1.750 11.141 ( 0.604 1.046 0.000) 1.208 11.262 ( -1.569 -2.718 0.000) 3.139 ======================= Grid point 48 (21/168) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.818 ( 4.590 7.294 0.273) 8.622 3.511 ( 7.391 16.173 0.443) 17.787 4.221 ( 1.369 -0.415 0.364) 1.476 5.892 ( 0.840 5.621 -0.231) 5.688 6.476 ( 0.653 4.044 0.390) 4.115 6.586 ( 5.640 11.116 -2.898) 12.798 6.963 ( -2.030 5.400 4.567) 7.358 7.258 ( 0.557 -7.261 -2.684) 7.761 7.741 ( 9.550 7.432 0.099) 12.102 9.143 ( -3.363 -6.033 1.475) 7.063 9.218 ( -5.972 -8.450 -0.636) 10.366 9.375 ( -4.859 -8.632 -1.183) 9.976 10.920 ( 0.320 1.849 -0.033) 1.877 11.139 ( -2.498 1.545 -0.722) 3.024 11.226 ( 1.450 -3.696 1.144) 4.132 ======================= Grid point 49 (22/168) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.920 ( 0.935 3.440 0.150) 3.568 3.720 ( -0.291 12.050 0.259) 12.056 4.212 ( 1.290 -4.078 0.195) 4.282 5.945 ( -1.774 6.022 -0.083) 6.278 6.531 ( -1.178 6.166 -0.091) 6.278 6.766 ( 0.904 12.072 -4.296) 12.845 6.927 ( -4.211 -0.103 6.044) 7.367 7.205 ( 2.498 -7.310 -1.949) 7.967 7.941 ( 7.952 -1.458 -0.034) 8.085 9.022 ( -3.577 -2.437 1.609) 4.618 9.133 ( 1.690 -3.213 -1.322) 3.863 9.228 ( -2.673 -6.097 -0.500) 6.676 10.937 ( -0.518 1.838 -0.020) 1.910 11.108 ( -1.939 1.248 -0.175) 2.313 11.225 ( 1.937 -3.059 0.419) 3.645 ======================= Grid point 62 (23/168) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.929 ( 2.136 3.699 0.000) 4.271 3.790 ( 6.534 11.316 0.000) 13.067 4.174 ( -2.174 -3.766 0.000) 4.348 5.995 ( 2.373 4.111 0.000) 4.747 6.582 ( 3.620 6.270 0.000) 7.240 6.784 ( 4.201 7.277 0.000) 8.402 7.038 ( 0.612 1.060 0.000) 1.224 7.108 ( -3.424 -5.930 0.000) 6.848 7.850 ( 1.801 3.120 0.000) 3.603 9.055 ( -1.669 -2.891 0.000) 3.338 9.089 ( -1.961 -3.396 0.000) 3.921 9.222 ( -3.797 -6.576 0.000) 7.594 10.952 ( 0.686 1.189 0.000) 1.373 11.159 ( -0.939 -1.626 0.000) 1.877 11.164 ( -0.023 -0.040 0.000) 0.046 ======================= Grid point 63 (24/168) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.966 ( -0.660 1.144 -0.000) 1.321 3.928 ( -4.720 8.176 0.000) 9.441 4.111 ( 3.186 -5.518 -0.000) 6.372 6.039 ( -1.571 2.720 0.000) 3.141 6.673 ( -4.162 7.208 -0.000) 8.323 6.844 ( 2.565 -4.442 0.000) 5.130 7.001 ( -3.793 6.570 -0.000) 7.587 7.085 ( 2.292 -3.969 -0.000) 4.583 7.876 ( 1.832 -3.173 0.000) 3.664 9.018 ( -0.715 1.238 -0.000) 1.429 9.087 ( 0.819 -1.418 -0.000) 1.637 9.132 ( 1.815 -3.144 0.000) 3.630 10.964 ( -0.417 0.722 -0.000) 0.834 11.134 ( -0.806 1.396 -0.000) 1.611 11.172 ( 1.252 -2.168 0.000) 2.503 ======================= Grid point 211 (25/168) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 0.000 0.000 27.863) 27.863 0.553 ( 0.000 -0.000 27.863) 27.863 0.921 ( 0.000 -0.000 47.261) 47.261 5.523 ( 0.000 0.000 -10.554) 10.554 5.523 ( 0.000 -0.000 -10.554) 10.554 5.941 ( 0.000 -0.000 7.799) 7.799 5.941 ( 0.000 0.000 7.799) 7.799 7.220 ( -0.000 0.000 -24.224) 24.224 8.062 ( -0.000 0.000 11.888) 11.888 9.850 ( 0.000 0.000 0.146) 0.146 9.850 ( 0.000 -0.000 0.146) 0.146 10.829 ( 0.000 0.000 -0.216) 0.216 10.829 ( 0.000 -0.000 -0.216) 0.216 11.024 ( 0.000 0.000 2.725) 2.725 12.102 ( -0.000 0.000 0.520) 0.520 ======================= Grid point 212 (26/168) ======================= q-point: ( 0.07 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 19.516 11.268 18.388) 29.085 0.874 ( 20.988 12.118 18.722) 30.624 1.367 ( 32.560 18.798 27.056) 46.320 5.508 ( -0.204 -0.118 -10.570) 10.573 5.780 ( 8.961 5.173 -13.684) 17.156 5.967 ( 1.556 0.898 7.469) 7.682 6.343 ( 19.623 11.330 -10.571) 25.003 7.095 ( -8.137 -4.698 -13.287) 16.273 7.913 ( -6.510 -3.759 8.128) 11.071 9.810 ( -2.831 -1.635 -0.408) 3.294 10.056 ( 6.572 3.794 -11.251) 13.571 10.708 ( -9.619 -5.554 -0.790) 11.135 10.844 ( 0.616 0.355 0.308) 0.775 11.056 ( 1.391 0.803 3.809) 4.133 11.585 ( -15.968 -9.219 25.942) 31.827 ======================= Grid point 213 (27/168) ======================= q-point: ( 0.14 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 22.268 12.856 11.345) 28.104 1.414 ( 24.710 14.266 11.548) 30.781 2.212 ( 37.916 21.891 9.390) 44.777 5.515 ( 0.752 0.434 -10.036) 10.074 6.000 ( 10.358 5.980 -10.007) 15.595 6.014 ( 2.502 1.445 6.857) 7.441 6.650 ( 8.960 5.173 -1.916) 10.522 6.911 ( -7.428 -4.289 -7.561) 11.434 7.796 ( -4.307 -2.486 1.508) 5.197 9.723 ( -4.583 -2.646 -0.816) 5.355 10.069 ( -3.849 -2.222 -7.292) 8.540 10.441 ( -12.416 -7.168 -2.788) 14.606 10.856 ( 0.403 0.233 0.596) 0.756 11.067 ( -0.106 -0.061 6.192) 6.193 11.454 ( -0.062 -0.036 13.839) 13.839 ======================= Grid point 214 (28/168) ======================= q-point: ( 0.21 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 20.973 12.109 6.991) 25.206 1.990 ( 24.597 14.201 7.752) 29.441 3.051 ( 33.487 19.333 0.154) 38.667 5.542 ( 1.508 0.871 -8.908) 9.076 6.082 ( 3.352 1.935 5.949) 7.097 6.243 ( 9.711 5.606 -8.268) 13.932 6.761 ( -4.045 -2.335 -5.940) 7.556 6.829 ( 6.673 3.853 6.740) 10.237 7.703 ( -3.687 -2.129 -0.546) 4.293 9.604 ( -5.563 -3.212 -0.847) 6.479 9.930 ( -7.580 -4.376 -3.616) 9.470 10.151 ( -12.607 -7.278 -4.827) 15.337 10.861 ( 0.071 0.041 0.491) 0.497 11.059 ( -0.543 -0.314 4.390) 4.434 11.473 ( 0.909 0.525 8.684) 8.747 ======================= Grid point 215 (29/168) ======================= q-point: ( 0.29 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( 17.136 9.893 4.088) 20.204 2.533 ( 21.928 12.660 5.258) 25.861 3.719 ( 23.504 13.570 -4.728) 27.549 5.581 ( 1.811 1.046 -7.226) 7.523 6.165 ( 3.707 2.140 4.832) 6.455 6.378 ( 1.126 0.650 -5.328) 5.484 6.751 ( 3.827 2.210 1.486) 4.663 7.033 ( 11.646 6.724 3.920) 14.007 7.630 ( -2.385 -1.377 -0.765) 2.859 9.474 ( -5.549 -3.204 -0.508) 6.428 9.728 ( -9.892 -5.711 -1.241) 11.490 9.859 ( -12.425 -7.174 -6.067) 15.577 10.859 ( -0.226 -0.130 0.064) 0.269 11.046 ( -0.466 -0.269 2.203) 2.268 11.481 ( -0.309 -0.178 6.817) 6.826 ======================= Grid point 216 (30/168) ======================= q-point: ( 0.36 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.594 ( 11.557 6.672 2.010) 13.495 2.983 ( 16.476 9.512 3.139) 19.282 4.123 ( 11.574 6.682 -5.799) 14.569 5.622 ( 1.691 0.976 -5.219) 5.573 6.247 ( 3.196 1.845 3.815) 5.308 6.362 ( -0.912 -0.527 -2.130) 2.376 6.871 ( 5.367 3.099 5.239) 8.115 7.329 ( 9.687 5.593 -3.131) 11.616 7.643 ( 6.940 4.007 3.108) 8.595 9.356 ( -4.454 -2.571 -0.027) 5.143 9.468 ( -12.554 -7.248 -1.099) 14.538 9.591 ( -10.408 -6.009 -5.329) 13.146 10.852 ( -0.367 -0.212 -0.460) 0.625 11.040 ( -0.086 -0.050 1.024) 1.029 11.460 ( -1.433 -0.827 5.663) 5.899 ======================= Grid point 217 (31/168) ======================= q-point: ( 0.43 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.789 ( 5.288 3.053 0.442) 6.122 3.275 ( 8.349 4.820 1.103) 9.704 4.281 ( 2.880 1.663 -4.877) 5.903 5.658 ( 1.387 0.801 -3.290) 3.659 6.306 ( 1.832 1.058 3.223) 3.855 6.370 ( 1.750 1.010 0.050) 2.021 6.974 ( 3.007 1.736 5.224) 6.272 7.389 ( -0.903 -0.521 -5.469) 5.568 7.980 ( 16.766 9.680 4.418) 19.857 9.169 ( -12.403 -7.161 -3.611) 14.769 9.274 ( -2.459 -1.420 0.327) 2.858 9.395 ( -5.870 -3.389 -1.906) 7.041 10.844 ( -0.303 -0.175 -0.870) 0.938 11.040 ( 0.127 0.074 0.728) 0.743 11.420 ( -1.817 -1.049 4.463) 4.931 ======================= Grid point 218 (32/168) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.841 ( -0.802 -0.463 -0.695) 1.158 3.358 ( -1.277 -0.738 -0.522) 1.564 4.291 ( -1.385 -0.800 -5.004) 5.253 5.686 ( 0.988 0.571 -1.971) 2.278 6.327 ( -0.117 -0.067 3.065) 3.068 6.434 ( 3.422 1.975 2.622) 4.742 6.985 ( -2.454 -1.417 4.101) 4.984 7.376 ( 0.311 0.180 -5.480) 5.492 8.210 ( -0.532 -0.307 3.248) 3.305 8.982 ( -1.112 -0.642 -4.363) 4.548 9.246 ( 0.081 0.047 0.478) 0.487 9.355 ( 2.982 1.721 0.619) 3.498 10.839 ( -0.124 -0.071 -1.084) 1.093 11.045 ( 0.354 0.205 0.816) 0.913 11.382 ( -1.440 -0.832 3.202) 3.609 ======================= Grid point 220 (33/168) ======================= q-point: (-0.43 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.754 ( -6.632 -3.829 -1.243) 7.758 3.220 ( -10.412 -6.011 -1.169) 12.080 4.226 ( -4.402 -2.541 -6.718) 8.424 5.702 ( 0.374 0.216 -1.682) 1.736 6.299 ( -2.318 -1.338 3.121) 4.112 6.516 ( 3.562 2.057 5.256) 6.675 6.856 ( -8.524 -4.921 1.518) 9.959 7.410 ( 2.602 1.502 -5.084) 5.905 7.984 ( -15.361 -8.869 4.201) 18.228 9.104 ( 9.470 5.467 -4.708) 11.905 9.279 ( 2.760 1.593 0.536) 3.232 9.514 ( 9.305 5.372 1.546) 10.856 10.838 ( -0.024 -0.014 -1.140) 1.140 11.062 ( 1.175 0.678 1.374) 1.931 11.355 ( -0.916 -0.529 2.130) 2.378 ======================= Grid point 221 (34/168) ======================= q-point: (-0.36 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.535 ( -12.271 -7.085 -0.806) 14.192 2.891 ( -17.553 -10.134 -0.672) 20.280 4.063 ( -10.549 -6.091 -7.860) 14.497 5.702 ( -0.412 -0.238 -2.461) 2.507 6.223 ( -4.064 -2.346 3.410) 5.801 6.587 ( -2.628 -1.517 7.444) 8.039 6.623 ( -5.632 -3.252 -3.906) 7.587 7.488 ( 3.947 2.279 -4.138) 6.156 7.609 ( -15.766 -9.103 7.750) 19.786 9.370 ( 4.981 2.876 0.593) 5.782 9.377 ( 13.853 7.998 -4.862) 16.719 9.722 ( 7.900 4.561 -0.157) 9.123 10.836 ( -0.116 -0.067 -1.125) 1.133 11.102 ( 2.265 1.307 3.264) 4.182 11.336 ( -0.850 -0.491 1.143) 1.506 ======================= Grid point 222 (35/168) ======================= q-point: (-0.29 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( -17.181 -9.919 1.057) 19.866 2.426 ( -22.210 -12.823 0.825) 25.659 3.701 ( -21.256 -12.272 -5.506) 25.154 5.683 ( -1.195 -0.690 -4.177) 4.399 6.121 ( -4.495 -2.595 4.266) 6.719 6.331 ( -11.213 -6.474 -5.586) 14.101 6.693 ( 3.995 2.307 1.471) 4.842 7.282 ( -12.325 -7.116 10.780) 17.853 7.585 ( 4.329 2.499 -2.895) 5.776 9.501 ( 6.093 3.518 0.651) 7.065 9.729 ( 16.076 9.281 -4.841) 19.183 9.874 ( 5.529 3.192 -2.184) 6.747 10.832 ( -0.294 -0.170 -1.099) 1.150 11.159 ( 2.393 1.382 7.075) 7.595 11.311 ( -1.381 -0.797 -0.274) 1.618 ======================= Grid point 223 (36/168) ======================= q-point: (-0.21 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( -20.413 -11.785 4.802) 24.055 1.882 ( -24.437 -14.109 3.390) 28.421 3.080 ( -31.882 -18.407 0.874) 36.825 5.647 ( -1.826 -1.054 -6.511) 6.844 6.026 ( -3.485 -2.012 5.741) 7.011 6.094 ( -9.413 -5.434 -10.012) 14.777 6.785 ( 3.556 2.053 -3.484) 5.385 7.038 ( -8.770 -5.063 9.614) 13.963 7.688 ( 4.495 2.595 -1.004) 5.287 9.641 ( 5.803 3.350 0.706) 6.738 9.973 ( 4.425 2.555 -8.778) 10.157 10.124 ( 16.547 9.553 0.849) 19.125 10.824 ( -0.338 -0.195 -1.070) 1.139 11.198 ( 0.371 0.214 12.535) 12.543 11.275 ( -1.178 -0.680 -1.893) 2.331 ======================= Grid point 224 (37/168) ======================= q-point: (-0.14 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( -20.909 -12.072 11.350) 26.679 1.314 ( -24.232 -13.991 7.848) 29.061 2.264 ( -37.596 -21.706 10.345) 44.627 5.601 ( -2.049 -1.183 -8.649) 8.967 5.890 ( -8.150 -4.706 -12.288) 15.478 5.964 ( -1.856 -1.071 7.116) 7.432 6.744 ( -9.477 -5.472 -1.516) 11.048 6.964 ( 4.016 2.319 -4.607) 6.537 7.793 ( 4.624 2.669 1.609) 5.576 9.760 ( 4.281 2.471 0.716) 4.994 10.057 ( 2.528 1.460 -10.505) 10.903 10.496 ( 14.897 8.601 1.190) 17.243 10.818 ( -0.125 -0.072 -0.974) 0.985 11.151 ( -3.721 -2.148 6.713) 7.970 11.297 ( 3.514 2.029 11.461) 12.158 ======================= Grid point 225 (38/168) ======================= q-point: (-0.07 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -19.398 -11.199 16.878) 28.045 0.820 ( -16.804 -9.702 21.621) 29.051 1.404 ( -34.414 -19.869 26.061) 47.522 5.557 ( -1.744 -1.007 -9.971) 10.173 5.722 ( -6.700 -3.868 -14.931) 16.816 5.939 ( -0.439 -0.253 7.766) 7.782 6.395 ( -21.976 -12.688 -10.001) 27.276 7.106 ( 7.092 4.095 -13.300) 15.619 7.914 ( 6.537 3.774 8.279) 11.204 9.834 ( 1.982 1.144 0.560) 2.356 10.037 ( -6.100 -3.522 -12.620) 14.453 10.761 ( 6.827 3.942 -0.354) 7.891 10.819 ( 0.259 0.150 -0.700) 0.761 11.065 ( -3.072 -1.774 3.248) 4.810 11.532 ( 20.789 12.002 27.356) 36.394 ======================= Grid point 227 (39/168) ======================= q-point: ( 0.07 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 13.299 20.348 13.597) 27.853 1.219 ( 17.817 22.446 11.021) 30.704 2.001 ( 19.725 38.773 13.380) 45.513 5.546 ( -2.087 2.980 -9.819) 10.471 5.892 ( 8.443 6.432 -11.454) 15.616 5.975 ( 2.838 1.162 7.094) 7.728 6.637 ( 3.489 13.522 -3.695) 14.445 6.976 ( -5.300 -6.034 -7.992) 11.330 7.822 ( -2.656 -4.708 2.705) 6.045 9.767 ( -3.604 -3.275 -0.184) 4.873 10.079 ( -0.248 -1.992 -9.838) 10.041 10.548 ( -9.822 -11.291 -0.749) 14.984 10.834 ( 1.191 -0.927 -0.016) 1.509 11.099 ( -0.936 3.502 5.914) 6.937 11.395 ( 2.814 -6.581 16.171) 17.684 ======================= Grid point 228 (40/168) ======================= q-point: ( 0.14 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 17.440 17.530 8.404) 26.117 1.781 ( 20.406 21.695 7.496) 30.713 2.767 ( 26.220 30.872 3.113) 40.623 5.556 ( -0.548 3.323 -8.941) 9.554 6.036 ( 3.958 1.574 5.606) 7.040 6.135 ( 9.653 7.150 -8.726) 14.847 6.781 ( 0.832 2.841 -3.882) 4.882 6.844 ( -3.308 2.031 2.679) 4.717 7.731 ( -2.915 -3.795 -0.079) 4.786 9.654 ( -4.710 -4.410 -0.768) 6.497 9.993 ( -4.928 -5.052 -5.412) 8.893 10.256 ( -10.187 -11.491 -3.160) 15.678 10.843 ( 1.026 -0.957 0.165) 1.413 11.102 ( -2.285 3.015 5.848) 6.965 11.420 ( 3.814 -2.687 8.829) 9.986 ======================= Grid point 229 (41/168) ======================= q-point: ( 0.21 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 16.682 14.161 5.000) 22.446 2.340 ( 19.385 20.032 5.473) 28.408 3.471 ( 23.509 21.011 -3.315) 31.703 5.590 ( 0.250 3.896 -7.358) 8.330 6.128 ( 3.974 3.164 5.270) 7.319 6.344 ( 5.605 4.129 -6.905) 9.805 6.734 ( 0.023 0.272 -2.663) 2.677 6.957 ( 5.162 8.260 7.580) 12.342 7.649 ( -2.373 -3.197 -1.050) 4.118 9.521 ( -4.919 -5.150 -0.833) 7.170 9.824 ( -7.888 -6.093 -2.518) 10.281 9.966 ( -10.189 -11.072 -4.776) 15.787 10.850 ( 0.696 -0.573 -0.150) 0.914 11.086 ( -2.562 2.476 3.656) 5.105 11.449 ( 2.333 -2.704 6.657) 7.554 ======================= Grid point 230 (42/168) ======================= q-point: ( 0.29 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( 12.894 10.295 2.717) 16.722 2.836 ( 15.825 17.001 3.732) 23.524 3.970 ( 15.214 10.645 -5.934) 19.493 5.638 ( 0.157 4.610 -5.316) 7.038 6.232 ( 3.094 4.870 3.794) 6.905 6.382 ( -1.426 0.235 -2.947) 3.282 6.823 ( 4.823 4.649 2.944) 7.317 7.192 ( 11.725 8.067 1.691) 14.332 7.600 ( 0.674 -1.132 0.199) 1.332 9.389 ( -4.054 -5.242 -0.514) 6.646 9.594 ( -10.717 -7.955 -0.983) 13.382 9.690 ( -9.428 -9.157 -5.159) 14.119 10.855 ( 0.109 0.100 -0.539) 0.559 11.068 ( -2.041 2.021 1.847) 3.415 11.446 ( 0.787 -3.136 5.716) 6.567 ======================= Grid point 231 (43/168) ======================= q-point: ( 0.36 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.725 ( 7.414 6.232 1.087) 9.746 3.209 ( 9.433 12.648 1.921) 15.895 4.219 ( 6.508 2.710 -5.313) 8.828 5.684 ( -0.557 5.130 -3.270) 6.108 6.324 ( 1.109 5.929 2.194) 6.418 6.368 ( -0.409 1.516 -0.384) 1.616 6.941 ( 3.541 3.647 5.217) 7.284 7.366 ( 2.309 -1.770 -4.846) 5.652 7.774 ( 15.829 7.996 3.939) 18.167 9.285 ( -2.276 -4.451 0.016) 4.999 9.305 ( -11.950 -8.748 -2.613) 15.039 9.464 ( -7.413 -6.326 -2.621) 10.091 10.856 ( -0.486 0.805 -0.839) 1.260 11.057 ( -1.270 1.491 1.013) 2.205 11.418 ( -0.211 -3.188 4.820) 5.783 ======================= Grid point 232 (44/168) ======================= q-point: ( 0.43 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.845 ( 1.477 2.496 -0.131) 2.903 3.400 ( 0.582 7.448 0.191) 7.473 4.284 ( 1.126 -1.203 -4.402) 4.701 5.719 ( -1.348 5.095 -1.662) 5.526 6.375 ( -2.115 5.181 2.239) 6.027 6.410 ( 2.333 3.580 0.781) 4.344 6.999 ( 0.007 0.467 5.104) 5.125 7.351 ( 0.933 -3.058 -5.274) 6.168 8.116 ( 11.890 2.852 2.777) 12.539 9.037 ( -8.173 -5.357 -3.825) 10.494 9.239 ( 0.310 -1.655 0.737) 1.838 9.330 ( -1.396 -3.234 -0.383) 3.543 10.855 ( -0.837 1.274 -1.041) 1.846 11.054 ( -0.599 1.107 0.873) 1.532 11.381 ( -0.444 -2.746 3.715) 4.641 ======================= Grid point 233 (45/168) ======================= q-point: (-0.50 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.829 ( -4.381 -0.656 -0.921) 4.525 3.374 ( -9.062 2.288 -0.855) 9.386 4.257 ( -1.861 -2.428 -5.356) 6.168 5.738 ( -1.931 4.325 -0.863) 4.815 6.364 ( -3.915 3.075 1.872) 5.318 6.494 ( 2.266 4.330 3.603) 6.071 6.936 ( -5.485 -3.460 3.153) 7.211 7.364 ( 3.052 -1.131 -4.915) 5.895 8.112 ( -8.370 -8.486 2.436) 12.166 9.002 ( 5.760 2.004 -4.450) 7.550 9.246 ( 1.790 -0.154 0.955) 2.034 9.391 ( 8.552 1.768 1.495) 8.860 10.853 ( -0.914 1.337 -1.145) 1.983 11.062 ( 0.182 1.462 1.097) 1.836 11.350 ( -0.161 -2.210 2.641) 3.447 ======================= Grid point 234 (46/168) ======================= q-point: (-0.43 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.682 ( -10.289 -3.254 -0.984) 10.836 3.142 ( -17.505 -1.691 -0.828) 17.606 4.162 ( -6.275 -3.625 -7.261) 10.259 5.737 ( -2.340 2.919 -1.175) 3.921 6.302 ( -5.553 1.240 2.075) 6.056 6.568 ( 2.011 2.922 6.360) 7.282 6.750 ( -10.249 -4.954 -1.013) 11.429 7.429 ( 4.567 0.510 -4.072) 6.140 7.785 ( -15.339 -10.383 5.209) 19.241 9.199 ( 11.986 3.499 -5.004) 13.452 9.315 ( 5.368 2.348 0.671) 5.897 9.592 ( 10.599 2.236 1.223) 10.901 10.849 ( -0.882 0.985 -1.180) 1.772 11.093 ( 1.166 2.523 2.220) 3.558 11.330 ( 0.086 -1.969 1.674) 2.586 ======================= Grid point 235 (47/168) ======================= q-point: (-0.36 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( -16.073 -5.090 0.160) 16.860 2.751 ( -23.833 -3.836 0.177) 24.140 3.932 ( -15.480 -6.414 -7.277) 18.268 5.715 ( -2.565 1.098 -2.666) 3.859 6.202 ( -6.441 -0.171 3.193) 7.191 6.484 ( -11.462 -4.564 -1.537) 12.433 6.654 ( 2.262 2.518 1.441) 3.679 7.426 ( -13.055 -8.977 9.771) 18.614 7.527 ( 4.267 1.545 -3.904) 5.987 9.398 ( 8.320 0.650 -0.762) 8.380 9.542 ( 14.534 7.366 -3.598) 16.687 9.773 ( 8.368 0.684 -0.941) 8.449 10.841 ( -0.818 0.405 -1.170) 1.484 11.148 ( 1.616 3.192 5.252) 6.355 11.311 ( -0.108 -1.830 0.295) 1.856 ======================= Grid point 236 (48/168) ======================= q-point: (-0.29 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( -20.950 -5.522 2.913) 21.860 2.258 ( -27.889 -3.985 2.062) 28.248 3.474 ( -28.208 -9.348 -3.355) 29.906 5.671 ( -2.536 -0.932 -5.147) 5.813 6.088 ( -5.623 -0.837 4.760) 7.415 6.254 ( -11.466 -0.935 -7.581) 13.778 6.729 ( 4.049 1.108 -1.197) 4.366 7.142 ( -10.201 -6.867 10.896) 16.430 7.626 ( 4.896 1.562 -2.007) 5.517 9.544 ( 7.685 0.918 0.026) 7.740 9.880 ( 11.892 3.675 -8.724) 15.200 9.919 ( 11.875 3.078 1.717) 12.387 10.830 ( -0.625 0.008 -1.063) 1.233 11.197 ( 0.586 1.273 10.200) 10.296 11.293 ( -0.553 0.163 -1.670) 1.767 ======================= Grid point 237 (49/168) ======================= q-point: (-0.21 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( -23.942 -3.607 7.588) 25.374 1.723 ( -29.732 -1.836 5.167) 30.234 2.790 ( -38.783 -9.049 3.683) 39.994 5.611 ( -2.188 -2.722 -7.878) 8.618 5.999 ( -4.387 0.182 3.531) 5.635 6.066 ( -10.519 1.755 -7.748) 13.182 6.801 ( 1.284 -0.476 -4.666) 4.862 6.936 ( -4.719 -5.019 6.016) 9.147 7.726 ( 5.029 1.149 -0.177) 5.162 9.675 ( 6.577 0.085 0.061) 6.578 10.003 ( 5.346 0.559 -7.730) 9.416 10.259 ( 17.477 3.284 -0.393) 17.788 10.824 ( -0.222 0.376 -0.703) 0.828 11.173 ( -1.883 -2.974 8.399) 9.107 11.314 ( -0.014 4.768 4.943) 6.868 ======================= Grid point 242 (50/168) ======================= q-point: ( 0.14 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 12.387 18.615 4.699) 22.848 2.249 ( 16.780 24.219 3.930) 29.725 3.369 ( 15.647 27.665 -2.542) 31.885 5.636 ( -0.205 4.460 -6.392) 7.797 6.092 ( 3.985 4.291 5.165) 7.808 6.281 ( 7.586 7.296 -7.865) 13.139 6.738 ( -1.484 -2.461 -3.628) 4.629 7.014 ( -0.056 10.607 10.071) 14.626 7.648 ( -1.913 -4.478 -1.340) 5.051 9.545 ( -4.502 -6.450 -0.785) 7.905 9.879 ( -5.580 -6.186 -4.528) 9.481 9.985 ( -6.973 -15.031 -2.370) 16.738 10.835 ( 0.715 0.214 -0.733) 1.046 11.163 ( -2.663 2.683 6.178) 7.243 11.358 ( 3.863 -3.423 3.959) 6.505 ======================= Grid point 243 (51/168) ======================= q-point: ( 0.21 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( 11.840 13.960 2.676) 18.499 2.762 ( 15.353 21.411 3.149) 26.534 3.844 ( 13.336 15.384 -6.067) 21.244 5.691 ( 0.358 5.855 -4.187) 7.207 6.220 ( 4.519 6.006 3.684) 8.370 6.408 ( 0.395 2.852 -3.126) 4.250 6.777 ( 5.664 3.547 -2.090) 7.002 7.146 ( 3.480 10.309 7.883) 13.436 7.579 ( -0.747 -3.459 -1.387) 3.801 9.399 ( -4.299 -6.939 -1.133) 8.241 9.677 ( -8.752 -10.121 -3.240) 13.767 9.731 ( -7.005 -10.333 -1.964) 12.637 10.852 ( 0.662 0.768 -0.981) 1.410 11.139 ( -3.020 2.581 3.574) 5.344 11.375 ( 2.664 -4.450 4.240) 6.699 ======================= Grid point 244 (52/168) ======================= q-point: ( 0.29 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( 8.450 9.237 1.336) 12.590 3.190 ( 10.780 17.713 2.141) 20.845 4.128 ( 7.753 5.046 -5.988) 11.019 5.759 ( -0.262 7.150 -1.901) 7.403 6.347 ( 2.547 4.937 -0.988) 5.642 6.424 ( -0.990 5.797 2.173) 6.270 6.923 ( 4.378 4.894 1.862) 6.825 7.295 ( 3.454 0.880 -0.352) 3.582 7.621 ( 8.566 4.051 1.499) 9.593 9.268 ( -2.550 -6.567 -0.849) 7.096 9.402 ( -10.056 -10.704 -2.796) 14.950 9.520 ( -7.158 -7.620 -0.901) 10.494 10.871 ( 0.181 1.421 -1.105) 1.809 11.113 ( -2.774 2.244 1.895) 4.040 11.365 ( 1.610 -4.704 4.307) 6.578 ======================= Grid point 245 (53/168) ======================= q-point: ( 0.36 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.839 ( 3.565 5.052 0.399) 6.196 3.473 ( 3.454 13.243 0.818) 13.711 4.234 ( 2.997 -0.956 -4.159) 5.215 5.817 ( -1.814 7.761 -0.141) 7.971 6.410 ( 1.274 3.583 -1.061) 3.948 6.496 ( -1.577 9.999 0.846) 10.158 7.007 ( 0.636 2.758 5.162) 5.887 7.286 ( 1.091 -5.594 -3.963) 6.942 7.905 ( 14.767 3.768 0.822) 15.262 9.132 ( -9.569 -7.480 -2.464) 12.393 9.196 ( 0.878 -4.189 0.034) 4.280 9.343 ( -4.932 -5.753 0.012) 7.578 10.885 ( -0.523 1.919 -1.116) 2.280 11.090 ( -2.002 1.691 1.272) 2.913 11.341 ( 0.956 -4.166 3.814) 5.728 ======================= Grid point 246 (54/168) ======================= q-point: ( 0.43 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.889 ( -1.744 1.826 -0.301) 2.543 3.562 ( -5.871 8.349 -0.282) 10.211 4.241 ( 0.597 -2.833 -3.658) 4.665 5.847 ( -3.452 7.140 0.948) 7.987 6.452 ( -1.533 3.143 0.616) 3.551 6.560 ( -2.025 10.105 -0.842) 10.341 6.984 ( -3.769 -2.110 5.307) 6.842 7.280 ( 3.892 -3.560 -4.056) 6.653 8.076 ( 3.754 -6.423 -0.491) 7.456 8.972 ( -2.022 -1.113 -3.093) 3.859 9.214 ( 1.727 -1.289 2.192) 3.073 9.270 ( 4.193 -2.279 0.416) 4.791 10.890 ( -1.171 1.989 -1.148) 2.578 11.083 ( -0.712 1.816 1.239) 2.311 11.317 ( 0.688 -3.457 3.028) 4.647 ======================= Grid point 248 (55/168) ======================= q-point: (-0.50 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.818 ( -7.239 -0.389 -0.625) 7.276 3.440 ( -14.838 3.932 -0.467) 15.357 4.204 ( -2.056 -2.614 -5.333) 6.285 5.840 ( -4.476 5.210 1.103) 6.957 6.415 ( -4.841 1.593 -0.463) 5.117 6.619 ( -2.558 7.736 3.722) 8.957 6.854 ( -6.685 -4.251 0.812) 7.963 7.339 ( 5.317 -1.151 -2.645) 6.049 7.910 ( -10.304 -10.689 1.425) 14.915 9.046 ( 8.262 2.204 -4.690) 9.752 9.239 ( 4.193 -0.449 1.352) 4.429 9.417 ( 10.655 0.585 2.106) 10.877 10.884 ( -1.514 1.530 -1.224) 2.476 11.106 ( 0.655 3.015 1.755) 3.549 11.296 ( 0.700 -3.140 2.244) 3.923 ======================= Grid point 249 (56/168) ======================= q-point: (-0.43 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.632 ( -12.942 -1.518 -0.124) 13.031 3.143 ( -21.894 1.321 0.217) 21.935 4.095 ( -8.302 -2.656 -7.157) 11.278 5.797 ( -4.770 2.402 -0.219) 5.345 6.328 ( -6.735 0.980 0.194) 6.809 6.581 ( -5.548 -3.041 6.959) 9.406 6.727 ( -5.806 4.121 -4.614) 8.484 7.423 ( 4.528 -2.018 0.302) 4.966 7.596 ( -12.685 -7.099 3.071) 14.857 9.237 ( 10.214 0.775 -3.576) 10.849 9.377 ( 10.806 3.370 -1.048) 11.367 9.604 ( 10.497 -0.875 1.122) 10.594 10.869 ( -1.559 0.775 -1.296) 2.170 11.161 ( 1.219 3.924 4.005) 5.738 11.280 ( 0.957 -2.764 0.846) 3.045 ======================= Grid point 250 (57/168) ======================= q-point: (-0.36 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.345 ( -18.319 -1.125 1.636) 18.426 2.726 ( -26.814 0.791 1.633) 26.875 3.833 ( -19.332 -2.727 -6.459) 20.564 5.725 ( -4.511 -0.525 -3.008) 5.447 6.205 ( -7.760 0.459 3.324) 8.455 6.428 ( -8.010 -1.325 -2.929) 8.631 6.709 ( -1.319 3.150 -1.540) 3.746 7.255 ( -11.023 -7.680 10.012) 16.755 7.556 ( 4.421 1.306 -2.644) 5.314 9.402 ( 8.846 -0.060 -1.270) 8.936 9.659 ( 15.771 3.966 -4.140) 16.781 9.760 ( 9.152 -1.637 -0.452) 9.308 10.848 ( -1.274 0.232 -1.210) 1.772 11.197 ( 0.006 -0.396 7.257) 7.268 11.293 ( 1.664 1.968 -0.310) 2.596 ======================= Grid point 258 (58/168) ======================= q-point: ( 0.21 0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.625 ( 7.596 11.430 0.863) 13.751 3.174 ( 12.579 19.156 1.489) 22.965 4.073 ( 5.370 7.639 -6.706) 11.496 5.813 ( 2.189 5.999 -0.430) 6.400 6.342 ( 3.618 5.141 -0.887) 6.348 6.502 ( -0.271 7.617 3.728) 8.484 6.846 ( 8.584 2.622 -3.505) 9.636 7.326 ( -3.431 4.822 5.374) 7.993 7.552 ( 3.759 3.395 -0.819) 5.131 9.249 ( -3.702 -7.835 -2.023) 8.899 9.426 ( -6.077 -12.469 -2.925) 14.176 9.568 ( -7.168 -7.601 1.043) 10.500 10.877 ( 0.895 1.524 -1.328) 2.211 11.185 ( -2.350 1.821 3.817) 4.838 11.280 ( 1.892 -4.726 2.023) 5.478 ======================= Grid point 259 (59/168) ======================= q-point: ( 0.29 0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.826 ( 4.740 6.841 0.481) 8.336 3.526 ( 7.505 15.380 1.015) 17.143 4.178 ( 2.516 0.254 -4.582) 5.233 5.909 ( 0.784 7.485 1.753) 7.727 6.425 ( 1.787 4.159 -2.934) 5.395 6.611 ( 0.560 10.930 2.682) 11.268 6.995 ( 5.549 1.449 -1.499) 5.927 7.251 ( -4.136 -3.565 2.225) 5.896 7.729 ( 9.181 5.027 -1.318) 10.550 9.138 ( -0.400 -6.134 -1.311) 6.286 9.204 ( -7.344 -8.026 -1.513) 10.983 9.376 ( -6.103 -6.903 1.444) 9.327 10.906 ( 0.401 1.893 -1.271) 2.315 11.153 ( -3.091 1.682 1.908) 4.003 11.268 ( 2.180 -4.596 3.242) 6.032 ======================= Grid point 260 (60/168) ======================= q-point: ( 0.36 0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.924 ( 0.702 3.318 0.214) 3.398 3.725 ( -0.748 11.580 0.172) 11.605 4.188 ( 1.383 -3.489 -2.570) 4.548 5.976 ( -2.111 7.553 3.114) 8.438 6.502 ( 0.614 5.431 -2.060) 5.840 6.698 ( -1.546 8.567 -3.137) 9.253 7.048 ( -3.370 1.337 5.781) 6.824 7.169 ( 2.570 -4.989 -1.516) 5.814 7.900 ( 8.379 -4.036 -3.997) 10.123 9.030 ( -5.833 -2.430 -1.075) 6.410 9.131 ( 4.516 -2.090 1.135) 5.104 9.233 ( -2.962 -5.286 1.169) 6.171 10.925 ( -0.462 1.878 -1.168) 2.259 11.123 ( -1.908 1.548 1.613) 2.939 11.260 ( 1.593 -3.727 3.040) 5.067 ======================= Grid point 261 (61/168) ======================= q-point: (-0.57 0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.918 ( -3.818 1.105 -0.041) 3.975 3.716 ( -10.539 6.511 -0.111) 12.389 4.181 ( 1.517 -2.823 -2.923) 4.338 5.981 ( -4.929 5.561 3.565) 8.242 6.506 ( -4.389 2.002 -2.062) 5.246 6.771 ( -0.659 9.862 -4.975) 11.066 6.915 ( -7.884 -4.084 5.705) 10.553 7.230 ( 5.593 -1.195 0.280) 5.726 7.903 ( -0.454 -9.229 -3.647) 9.934 8.982 ( 1.079 1.891 -2.338) 3.195 9.170 ( 1.709 -2.892 1.968) 3.894 9.249 ( 8.630 -0.365 1.822) 8.828 10.925 ( -1.372 1.358 -1.187) 2.265 11.128 ( 0.188 2.685 1.745) 3.208 11.247 ( 1.009 -3.437 2.614) 4.434 ======================= Grid point 262 (62/168) ======================= q-point: (-0.50 0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.816 ( -8.695 0.231 0.012) 8.698 3.511 ( -17.669 2.558 0.448) 17.859 4.165 ( -1.910 -0.860 -5.099) 5.512 5.920 ( -6.351 2.124 2.456) 7.133 6.429 ( -4.819 0.061 -2.598) 5.475 6.698 ( -10.699 -2.776 6.693) 12.922 6.858 ( -2.141 7.051 -5.654) 9.288 7.311 ( 5.470 -2.271 1.952) 6.236 7.730 ( -9.335 -5.758 -0.787) 10.996 9.089 ( 7.646 2.189 -3.478) 8.680 9.230 ( 7.691 -0.578 0.245) 7.717 9.410 ( 10.186 -1.249 2.247) 10.506 10.906 ( -1.852 0.579 -1.307) 2.340 11.180 ( 1.357 4.045 2.991) 5.211 11.228 ( 1.148 -3.460 1.662) 4.006 ======================= Grid point 273 (63/168) ======================= q-point: ( 0.29 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.932 ( 2.339 3.663 0.279) 4.355 3.792 ( 6.642 10.899 0.304) 12.767 4.149 ( -1.356 -2.822 -2.531) 4.026 6.040 ( 2.700 5.042 4.605) 7.343 6.527 ( 3.287 5.819 -4.270) 7.930 6.794 ( -2.887 4.318 -1.541) 5.418 6.980 ( 9.068 0.052 -0.933) 9.116 7.199 ( -4.978 -1.918 5.522) 7.678 7.788 ( 0.407 0.946 -5.975) 6.064 9.041 ( 2.742 -2.898 -0.957) 4.103 9.106 ( -5.013 -1.740 0.868) 5.376 9.240 ( -4.510 -6.702 2.049) 8.334 10.939 ( 0.718 1.284 -1.191) 1.893 11.174 ( -1.916 -0.314 1.648) 2.547 11.197 ( 1.152 -1.592 2.984) 3.573 ======================= Grid point 274 (64/168) ======================= q-point: ( 0.36 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.970 ( -0.754 1.203 0.357) 1.464 3.925 ( -4.711 7.974 -0.189) 9.263 4.099 ( 2.841 -5.020 -1.196) 5.891 6.093 ( -1.896 3.380 5.593) 6.804 6.617 ( -3.381 5.455 -4.730) 7.972 6.761 ( 2.946 -2.535 -6.695) 7.741 7.073 ( -6.841 1.636 5.714) 9.062 7.137 ( 4.154 0.966 4.007) 5.852 7.790 ( 2.813 -4.778 -8.449) 10.106 9.032 ( -3.497 2.330 0.344) 4.216 9.111 ( 5.348 -0.455 2.748) 6.030 9.130 ( -0.214 -4.617 0.284) 4.631 10.953 ( -0.428 0.754 -1.113) 1.411 11.154 ( -0.784 1.659 2.030) 2.737 11.197 ( 1.152 -2.454 2.535) 3.711 ======================= Grid point 422 (65/168) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 0.000 0.000 22.417) 22.417 1.039 ( 0.000 -0.000 22.417) 22.417 1.776 ( -0.000 0.000 41.528) 41.528 5.322 ( 0.000 0.000 -10.047) 10.047 5.322 ( 0.000 -0.000 -10.047) 10.047 6.073 ( 0.000 0.000 5.773) 5.773 6.073 ( 0.000 -0.000 5.773) 5.773 6.717 ( 0.000 -0.000 -27.152) 27.152 8.245 ( -0.000 0.000 7.198) 7.198 9.854 ( 0.000 0.000 0.211) 0.211 9.854 ( -0.000 -0.000 0.211) 0.211 10.824 ( 0.000 0.000 -0.310) 0.310 10.824 ( 0.000 -0.000 -0.310) 0.310 11.090 ( 0.000 0.000 3.789) 3.789 12.114 ( 0.000 0.000 0.693) 0.693 ======================= Grid point 423 (66/168) ======================= q-point: ( 0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 14.340 8.279 20.774) 26.566 1.243 ( 14.415 8.322 18.253) 24.703 1.947 ( 14.689 8.481 30.722) 35.093 5.310 ( 0.145 0.084 -9.639) 9.640 5.500 ( 11.250 6.495 -12.996) 18.376 6.092 ( 1.224 0.707 5.469) 5.649 6.295 ( 15.486 8.941 1.263) 17.927 6.712 ( -0.170 -0.098 -23.009) 23.009 8.072 ( -11.281 -6.513 7.040) 14.807 9.807 ( -3.152 -1.820 0.082) 3.641 9.945 ( 4.147 2.394 -2.568) 5.434 10.694 ( -10.309 -5.952 -0.558) 11.917 10.844 ( 0.842 0.486 -0.254) 1.005 11.123 ( 2.249 1.299 3.439) 4.310 11.906 ( -12.029 -6.945 9.742) 16.965 ======================= Grid point 424 (67/168) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 17.658 10.195 17.536) 26.893 1.654 ( 20.233 11.681 12.339) 26.421 2.423 ( 25.036 14.455 10.701) 30.826 5.329 ( 1.508 0.870 -8.812) 8.982 5.779 ( 12.669 7.314 -10.802) 18.185 6.130 ( 2.033 1.174 5.090) 5.605 6.573 ( 4.655 2.688 -10.366) 11.677 6.775 ( 8.214 4.742 -2.252) 9.748 7.840 ( -8.135 -4.697 2.754) 9.789 9.714 ( -4.752 -2.744 -0.120) 5.488 9.967 ( -2.288 -1.321 -3.786) 4.617 10.391 ( -14.566 -8.410 -1.838) 16.919 10.860 ( 0.429 0.247 -0.221) 0.542 11.160 ( 0.529 0.306 3.841) 3.889 11.710 ( -4.893 -2.825 11.304) 12.637 ======================= Grid point 425 (68/168) ======================= q-point: ( 0.21 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 16.877 9.744 11.798) 22.781 2.146 ( 21.642 12.495 7.768) 26.169 3.031 ( 26.033 15.030 -3.217) 30.232 5.379 ( 2.691 1.554 -7.567) 8.180 6.076 ( 12.400 7.159 -7.095) 15.980 6.185 ( 2.741 1.583 4.629) 5.608 6.605 ( 1.115 0.644 -9.549) 9.636 7.006 ( 9.691 5.595 9.794) 14.871 7.690 ( -5.111 -2.951 -0.646) 5.937 9.594 ( -5.442 -3.142 -0.149) 6.286 9.860 ( -6.604 -3.813 -4.521) 8.865 10.057 ( -13.904 -8.028 -3.378) 16.407 10.863 ( -0.166 -0.096 -0.365) 0.412 11.145 ( -1.554 -0.897 4.132) 4.505 11.643 ( -1.662 -0.960 8.222) 8.443 ======================= Grid point 426 (69/168) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( 14.084 8.131 5.957) 17.319 2.630 ( 19.691 11.368 4.386) 23.156 3.578 ( 20.475 11.822 -9.827) 25.604 5.450 ( 3.347 1.932 -5.942) 7.088 6.254 ( 3.074 1.775 4.147) 5.459 6.299 ( 5.820 3.360 -1.988) 7.008 6.697 ( 7.532 4.349 -5.256) 10.162 7.211 ( 8.035 4.639 11.627) 14.875 7.608 ( -1.170 -0.675 -1.090) 1.735 9.469 ( -5.216 -3.011 0.071) 6.023 9.656 ( -11.451 -6.611 -7.973) 15.441 9.770 ( -10.391 -5.999 -0.898) 12.032 10.853 ( -0.625 -0.361 -0.705) 1.009 11.104 ( -1.756 -1.014 3.305) 3.878 11.609 ( -1.562 -0.902 6.065) 6.327 ======================= Grid point 427 (70/168) ======================= q-point: ( 0.36 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.632 ( 9.512 5.492 1.839) 11.136 3.033 ( 14.584 8.420 1.770) 16.933 3.958 ( 12.221 7.056 -10.638) 17.672 5.528 ( 3.298 1.904 -4.156) 5.637 6.323 ( 2.768 1.598 3.804) 4.968 6.371 ( 1.778 1.026 3.093) 3.712 6.897 ( 8.087 4.669 -2.308) 9.619 7.325 ( 0.621 0.359 1.630) 1.781 7.724 ( 12.418 7.170 5.773) 15.458 9.356 ( -13.654 -7.883 -9.091) 18.199 9.359 ( -4.124 -2.381 0.399) 4.779 9.557 ( -8.469 -4.890 0.845) 9.816 10.836 ( -0.753 -0.434 -1.121) 1.418 11.073 ( -0.828 -0.478 2.169) 2.371 11.565 ( -2.244 -1.295 4.935) 5.573 ======================= Grid point 428 (71/168) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.790 ( 4.060 2.344 -0.443) 4.709 3.285 ( 6.934 4.003 -0.064) 8.007 4.146 ( 4.303 2.485 -8.371) 9.735 5.597 ( 2.570 1.484 -2.724) 4.029 6.376 ( 1.711 0.988 3.716) 4.208 6.423 ( 3.067 1.771 5.332) 6.401 7.045 ( 4.533 2.617 1.044) 5.337 7.286 ( -2.806 -1.620 -4.160) 5.273 8.083 ( 15.403 8.893 5.877) 18.732 9.051 ( -11.875 -6.856 -7.606) 15.680 9.284 ( -2.285 -1.319 0.637) 2.714 9.390 ( -5.217 -3.012 0.766) 6.072 10.821 ( -0.543 -0.313 -1.448) 1.577 11.063 ( -0.087 -0.050 1.505) 1.508 11.509 ( -2.479 -1.431 4.375) 5.228 ======================= Grid point 429 (72/168) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.821 ( -1.331 -0.769 -1.310) 2.019 3.345 ( -1.797 -1.037 -0.734) 2.201 4.173 ( -1.650 -0.952 -6.757) 7.020 5.643 ( 1.282 0.740 -2.250) 2.693 6.396 ( -0.059 -0.034 3.794) 3.794 6.514 ( 4.472 2.582 5.768) 7.741 7.080 ( -2.570 -1.484 5.296) 6.071 7.239 ( -0.094 -0.054 -8.366) 8.367 8.277 ( -1.592 -0.919 3.308) 3.784 8.887 ( -0.170 -0.098 -4.962) 4.966 9.258 ( 0.120 0.069 0.716) 0.729 9.361 ( 3.396 1.961 -0.066) 3.922 10.812 ( -0.180 -0.104 -1.573) 1.587 11.066 ( 0.365 0.210 1.270) 1.338 11.458 ( -1.811 -1.045 4.318) 4.798 ======================= Grid point 431 (73/168) ======================= q-point: (-0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.732 ( -6.306 -3.641 -0.992) 7.349 3.207 ( -9.884 -5.706 -0.063) 11.413 4.083 ( -6.037 -3.485 -7.637) 10.340 5.654 ( -0.307 -0.177 -2.955) 2.976 6.371 ( -2.132 -1.231 3.947) 4.652 6.607 ( 3.019 1.743 4.520) 5.708 6.928 ( -9.680 -5.589 4.987) 12.240 7.284 ( 3.466 2.001 -7.406) 8.419 8.073 ( -12.729 -7.349 4.819) 15.467 9.006 ( 8.734 5.043 -5.250) 11.370 9.291 ( 2.724 1.573 0.653) 3.213 9.518 ( 8.514 4.916 -0.996) 9.882 10.812 ( 0.067 0.039 -1.464) 1.466 11.086 ( 1.565 0.904 1.152) 2.143 11.427 ( -0.827 -0.478 4.962) 5.053 ======================= Grid point 432 (74/168) ======================= q-point: (-0.36 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( -10.583 -6.110 0.923) 12.255 2.902 ( -16.163 -9.332 1.695) 18.740 3.888 ( -11.118 -6.419 -9.742) 16.116 5.629 ( -1.839 -1.062 -4.589) 5.056 6.303 ( -3.555 -2.052 4.337) 5.971 6.582 ( -9.472 -5.469 0.094) 10.938 6.718 ( -3.646 -2.105 4.970) 6.513 7.388 ( 5.211 3.008 -5.393) 8.080 7.770 ( -12.714 -7.340 8.315) 16.872 9.263 ( 13.038 7.527 -6.856) 16.542 9.381 ( 4.883 2.819 0.435) 5.655 9.699 ( 6.846 3.952 -1.836) 8.115 10.814 ( 0.060 0.035 -1.153) 1.155 11.143 ( 3.223 1.861 0.989) 3.851 11.416 ( -0.269 -0.155 6.502) 6.509 ======================= Grid point 433 (75/168) ======================= q-point: (-0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( -13.602 -7.853 5.333) 16.587 2.478 ( -20.047 -11.574 4.277) 23.540 3.553 ( -18.079 -10.438 -9.721) 23.028 5.572 ( -2.973 -1.717 -6.609) 7.448 6.217 ( -3.633 -2.098 5.029) 6.549 6.272 ( -14.420 -8.326 -0.269) 16.653 6.688 ( -1.116 -0.645 -2.445) 2.764 7.460 ( -7.039 -4.064 4.893) 9.488 7.549 ( 1.402 0.809 1.942) 2.528 9.509 ( 5.984 3.455 0.115) 6.910 9.575 ( 12.545 7.243 -9.465) 17.303 9.860 ( 8.426 4.865 -0.199) 9.732 10.813 ( -0.107 -0.062 -0.741) 0.752 11.222 ( 3.071 1.773 0.147) 3.549 11.415 ( 0.365 0.211 9.495) 9.504 ======================= Grid point 434 (76/168) ======================= q-point: (-0.21 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( -14.735 -8.507 12.565) 21.151 1.995 ( -21.171 -12.223 7.807) 25.663 3.054 ( -24.559 -14.179 -4.370) 28.693 5.497 ( -3.387 -1.955 -8.368) 9.236 5.952 ( -12.993 -7.501 -3.982) 15.522 6.143 ( -2.685 -1.550 5.689) 6.479 6.656 ( -1.446 -0.835 -9.425) 9.572 7.203 ( -12.672 -7.316 7.074) 16.252 7.673 ( 6.377 3.682 -0.391) 7.374 9.647 ( 5.773 3.333 -0.116) 6.667 9.787 ( 6.301 3.638 -8.787) 11.409 10.143 ( 15.298 8.832 0.289) 17.667 10.809 ( -0.204 -0.118 -0.390) 0.455 11.256 ( -0.535 -0.309 -0.279) 0.678 11.453 ( 3.452 1.993 12.958) 13.557 ======================= Grid point 435 (77/168) ======================= q-point: (-0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -18.946 -10.939 12.798) 25.346 1.583 ( -14.195 -8.196 20.261) 26.061 2.457 ( -25.664 -14.817 8.174) 30.741 5.421 ( -3.029 -1.749 -9.498) 10.121 5.674 ( -11.019 -6.362 -8.812) 15.477 6.094 ( -1.479 -0.854 6.002) 6.240 6.613 ( -3.723 -2.150 -12.978) 13.671 6.882 ( -13.938 -8.047 -1.967) 16.214 7.841 ( 8.489 4.901 2.936) 10.232 9.766 ( 4.322 2.495 -0.095) 4.992 9.898 ( 3.160 1.824 -5.612) 6.693 10.498 ( 14.125 8.155 -0.900) 16.335 10.806 ( -0.035 -0.020 -0.239) 0.242 11.205 ( -3.396 -1.960 1.800) 4.314 11.589 ( 8.769 5.062 14.412) 17.613 ======================= Grid point 436 (78/168) ======================= q-point: (-0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -11.604 -6.699 19.153) 23.375 1.259 ( -13.667 -7.891 21.903) 26.996 1.954 ( -15.659 -9.041 29.303) 34.433 5.360 ( -2.190 -1.265 -10.020) 10.334 5.444 ( -8.759 -5.057 -12.161) 15.818 6.073 ( -0.434 -0.251 5.982) 6.003 6.333 ( -17.795 -10.274 0.021) 20.548 6.721 ( -1.054 -0.609 -23.053) 23.085 8.074 ( 11.119 6.419 7.030) 14.638 9.840 ( 1.943 1.122 0.105) 2.246 9.908 ( -2.514 -1.451 -2.881) 4.090 10.750 ( 7.066 4.080 -0.849) 8.203 10.810 ( 0.400 0.231 -0.272) 0.536 11.126 ( -2.870 -1.657 3.243) 4.637 11.876 ( 15.202 8.777 10.730) 20.573 ======================= Grid point 438 (79/168) ======================= q-point: ( 0.07 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 13.322 16.829 15.446) 26.444 1.512 ( 10.684 15.378 18.750) 26.498 2.285 ( 12.493 24.102 14.410) 30.735 5.359 ( -1.724 3.916 -9.227) 10.171 5.658 ( 9.895 9.244 -10.962) 17.422 6.102 ( 2.097 0.915 5.699) 6.141 6.556 ( 3.198 9.747 -8.229) 13.151 6.768 ( 1.854 9.156 -8.974) 12.954 7.895 ( -5.477 -9.255 4.093) 11.507 9.761 ( -4.226 -3.354 -0.308) 5.405 9.951 ( 1.585 -2.351 -4.030) 4.928 10.527 ( -11.385 -11.160 -1.180) 15.986 10.832 ( 1.747 -1.191 -0.229) 2.127 11.175 ( 0.662 3.640 3.043) 4.790 11.696 ( -1.552 -11.027 13.021) 17.133 ======================= Grid point 439 (80/168) ======================= q-point: ( 0.14 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 13.798 13.723 14.253) 24.121 1.950 ( 18.494 17.773 9.413) 27.323 2.813 ( 19.487 22.824 0.382) 30.013 5.389 ( 0.110 4.760 -7.974) 9.288 5.940 ( 11.784 8.811 -7.875) 16.688 6.158 ( 2.694 1.985 5.018) 6.031 6.608 ( -0.326 1.174 -11.537) 11.601 6.962 ( 5.233 12.216 6.662) 14.866 7.733 ( -4.579 -5.627 0.326) 7.262 9.641 ( -4.752 -4.707 -0.511) 6.708 9.898 ( -2.925 -5.267 -4.529) 7.537 10.195 ( -12.724 -11.219 -2.446) 17.139 10.843 ( 1.125 -1.396 -0.232) 1.808 11.195 ( -2.246 2.846 3.775) 5.234 11.612 ( 1.019 -6.162 9.818) 11.636 ======================= Grid point 440 (81/168) ======================= q-point: ( 0.21 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( 13.757 11.259 8.229) 19.589 2.451 ( 17.937 17.637 5.612) 25.774 3.364 ( 19.613 17.070 -8.072) 27.225 5.454 ( 1.121 5.871 -6.393) 8.752 6.210 ( 7.857 5.595 -0.682) 9.669 6.238 ( 4.245 4.367 0.946) 6.163 6.640 ( 3.186 2.918 -6.396) 7.719 7.157 ( 5.168 8.692 11.348) 15.200 7.621 ( -2.639 -3.752 -1.563) 4.846 9.508 ( -4.479 -5.507 -0.423) 7.111 9.750 ( -7.290 -7.165 -6.274) 11.994 9.883 ( -10.905 -8.989 -2.038) 14.278 10.844 ( 0.560 -1.148 -0.502) 1.373 11.162 ( -3.925 2.105 3.781) 5.843 11.583 ( 1.358 -4.662 6.775) 8.335 ======================= Grid point 441 (82/168) ======================= q-point: ( 0.29 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( 10.814 8.460 3.428) 14.152 2.902 ( 14.321 15.421 2.865) 21.239 3.804 ( 14.764 10.127 -10.783) 20.900 5.539 ( 1.069 6.908 -4.577) 8.355 6.306 ( 2.418 3.371 3.795) 5.622 6.363 ( 1.902 3.536 1.074) 4.157 6.800 ( 8.776 5.493 -3.956) 11.083 7.305 ( 2.968 3.583 7.408) 8.748 7.609 ( 5.531 1.300 1.597) 5.902 9.383 ( -3.375 -5.559 -0.086) 6.504 9.493 ( -11.725 -9.337 -8.537) 17.249 9.650 ( -8.260 -5.904 0.553) 10.168 10.841 ( -0.072 -0.403 -0.931) 1.017 11.116 ( -3.346 1.782 2.796) 4.711 11.554 ( 0.365 -4.258 5.216) 6.743 ======================= Grid point 442 (83/168) ======================= q-point: ( 0.36 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.741 ( 5.997 5.304 0.503) 8.022 3.236 ( 7.956 11.602 0.759) 14.089 4.072 ( 7.918 4.155 -9.241) 12.859 5.622 ( 0.113 7.414 -2.811) 7.929 6.377 ( 1.981 3.549 3.791) 5.558 6.408 ( 0.287 3.083 3.724) 4.843 6.985 ( 6.272 4.010 -1.182) 7.538 7.303 ( -1.967 -2.462 -1.299) 3.408 7.868 ( 16.680 6.054 5.650) 18.622 9.190 ( -12.289 -8.163 -7.956) 16.762 9.289 ( -1.446 -4.323 0.465) 4.582 9.460 ( -7.175 -4.745 1.280) 8.697 10.835 ( -0.653 0.506 -1.326) 1.562 11.087 ( -1.931 1.516 1.880) 3.092 11.510 ( -0.627 -3.898 4.491) 5.980 ======================= Grid point 443 (84/168) ======================= q-point: ( 0.43 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.836 ( 0.578 2.242 -0.872) 2.474 3.397 ( -0.394 7.005 -0.459) 7.031 4.170 ( 1.458 0.003 -6.832) 6.986 5.686 ( -1.387 7.135 -1.622) 7.447 6.424 ( -1.386 3.351 2.658) 4.496 6.469 ( 3.838 3.085 5.352) 7.273 7.089 ( 1.611 1.726 3.042) 3.851 7.234 ( -1.436 -3.515 -5.775) 6.911 8.176 ( 11.582 -0.506 3.113) 12.004 8.938 ( -7.779 -3.910 -5.782) 10.452 9.260 ( 0.772 -0.399 1.274) 1.543 9.333 ( -1.669 -2.923 0.551) 3.411 10.829 ( -0.934 1.141 -1.567) 2.151 11.077 ( -0.837 1.299 1.479) 2.139 11.460 ( -0.837 -3.178 4.222) 5.351 ======================= Grid point 444 (85/168) ======================= q-point: (-0.50 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.809 ( -4.692 -0.400 -1.112) 4.838 3.361 ( -9.142 2.588 -0.425) 9.511 4.137 ( -3.509 -2.408 -6.550) 7.811 5.713 ( -3.091 5.921 -1.604) 6.869 6.411 ( -2.600 1.059 2.794) 3.961 6.573 ( 3.602 3.418 4.883) 6.964 7.025 ( -7.012 -4.077 5.241) 9.657 7.238 ( 3.313 0.200 -7.718) 8.401 8.163 ( -5.984 -9.264 2.622) 11.336 8.910 ( 5.162 1.821 -4.756) 7.251 9.267 ( 1.031 0.321 1.132) 1.564 9.405 ( 8.467 2.453 -0.003) 8.815 10.825 ( -0.874 1.273 -1.601) 2.224 11.086 ( 0.195 1.787 1.338) 2.241 11.423 ( -0.261 -2.353 4.476) 5.063 ======================= Grid point 445 (86/168) ======================= q-point: (-0.43 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.669 ( -9.566 -2.432 -0.169) 9.872 3.142 ( -16.723 -0.840 0.777) 16.762 4.004 ( -8.197 -4.106 -8.520) 12.516 5.696 ( -4.464 3.792 -2.896) 6.535 6.358 ( -3.886 -0.245 3.323) 5.119 6.638 ( -0.040 1.453 1.984) 2.460 6.807 ( -10.618 -6.221 5.072) 13.310 7.325 ( 5.066 2.173 -6.023) 8.165 7.897 ( -11.399 -9.781 5.987) 16.170 9.094 ( 11.792 3.615 -5.715) 13.593 9.326 ( 4.557 1.795 0.403) 4.915 9.593 ( 8.941 2.407 -0.959) 9.308 10.823 ( -0.694 0.934 -1.412) 1.829 11.127 ( 1.759 3.230 1.256) 3.886 11.403 ( 0.392 -1.989 5.436) 5.801 ======================= Grid point 446 (87/168) ======================= q-point: (-0.36 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.435 ( -13.672 -3.541 2.655) 14.370 2.781 ( -22.270 -2.737 2.803) 22.612 3.758 ( -14.706 -6.065 -10.262) 18.931 5.637 ( -5.090 1.216 -4.956) 7.208 6.278 ( -4.685 -0.498 4.219) 6.324 6.462 ( -14.746 -5.392 0.323) 15.704 6.693 ( -0.675 -0.891 1.157) 1.609 7.445 ( 5.344 2.695 -4.132) 7.273 7.612 ( -10.318 -8.228 9.210) 16.093 9.350 ( 12.600 1.471 -4.652) 13.512 9.471 ( 8.795 5.659 -2.821) 10.832 9.751 ( 7.752 1.274 -1.200) 7.947 10.819 ( -0.529 0.394 -1.036) 1.228 11.207 ( 2.529 4.460 0.841) 5.196 11.394 ( 0.918 -2.016 7.527) 7.846 ======================= Grid point 447 (88/168) ======================= q-point: (-0.29 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( -16.435 -3.402 8.030) 18.605 2.334 ( -25.355 -2.723 5.585) 26.105 3.363 ( -22.816 -7.718 -8.338) 25.489 5.549 ( -4.883 -1.218 -6.950) 8.581 6.145 ( -14.472 -3.568 -1.199) 14.954 6.200 ( -5.075 0.053 4.320) 6.665 6.666 ( -1.140 -1.431 -5.423) 5.723 7.337 ( -10.975 -6.895 8.829) 15.682 7.590 ( 6.379 2.046 -1.400) 6.844 9.532 ( 8.771 -0.046 -1.401) 8.882 9.707 ( 8.858 4.938 -8.223) 13.057 9.940 ( 13.473 2.691 0.373) 13.745 10.814 ( -0.340 0.155 -0.597) 0.705 11.274 ( -0.011 2.393 -0.398) 2.426 11.411 ( 3.010 0.418 11.192) 11.597 ======================= Grid point 448 (89/168) ======================= q-point: (-0.21 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( -17.955 -2.203 14.638) 23.270 1.872 ( -25.110 -0.210 9.925) 27.001 2.832 ( -28.799 -6.918 -0.520) 29.623 5.449 ( -3.904 -3.066 -8.357) 9.721 5.873 ( -14.188 0.022 -6.452) 15.586 6.135 ( -3.187 0.664 5.603) 6.480 6.633 ( -1.033 -1.379 -11.620) 11.747 7.055 ( -13.777 -6.841 5.385) 16.297 7.729 ( 7.627 1.623 0.460) 7.812 9.668 ( 7.149 -0.679 -0.798) 7.226 9.861 ( 5.137 3.241 -6.092) 8.602 10.248 ( 17.809 1.002 -0.928) 17.861 10.814 ( -0.045 0.858 -0.273) 0.902 11.248 ( -2.784 -1.315 1.669) 3.502 11.514 ( 5.573 4.559 12.247) 14.206 ======================= Grid point 453 (90/168) ======================= q-point: ( 0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( 10.528 14.228 9.165) 19.931 2.349 ( 16.285 21.327 6.125) 27.524 3.276 ( 12.556 22.132 -7.444) 26.512 5.508 ( 0.685 6.803 -6.541) 9.462 6.135 ( 8.780 10.576 -2.745) 14.017 6.214 ( 3.437 3.729 3.644) 6.244 6.639 ( 0.066 2.036 -6.702) 7.005 7.210 ( 1.069 12.071 9.629) 15.478 7.619 ( -2.466 -5.812 -1.460) 6.480 9.524 ( -4.702 -6.931 -1.235) 8.466 9.766 ( -3.400 -8.019 -6.578) 10.915 9.952 ( -8.856 -12.181 -1.015) 15.094 10.823 ( 0.743 -0.385 -0.487) 0.968 11.254 ( -2.952 2.667 3.078) 5.031 11.482 ( 2.845 -6.541 8.113) 10.802 ======================= Grid point 454 (91/168) ======================= q-point: ( 0.21 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( 10.391 11.250 4.436) 15.945 2.830 ( 14.716 19.553 3.639) 24.741 3.680 ( 12.444 13.866 -10.560) 21.416 5.605 ( 1.223 8.840 -4.433) 9.965 6.295 ( 3.034 3.667 3.880) 6.140 6.369 ( 4.218 8.084 -0.425) 9.128 6.716 ( 6.089 4.243 -3.939) 8.402 7.330 ( 0.269 7.991 9.848) 12.685 7.546 ( 1.029 -3.283 -1.608) 3.797 9.375 ( -3.695 -7.621 -1.081) 8.538 9.567 ( -8.264 -10.798 -7.244) 15.407 9.720 ( -7.150 -7.063 0.291) 10.054 10.834 ( 0.599 0.206 -0.882) 1.086 11.210 ( -4.513 2.385 3.392) 6.129 11.471 ( 2.878 -6.223 5.374) 8.712 ======================= Grid point 455 (92/168) ======================= q-point: ( 0.29 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.690 ( 7.396 7.921 1.424) 10.930 3.228 ( 9.733 16.566 1.694) 19.288 3.971 ( 9.136 6.479 -9.603) 14.753 5.717 ( 0.220 10.483 -2.248) 10.724 6.369 ( 2.151 2.663 3.428) 4.845 6.470 ( -0.442 7.347 2.199) 7.682 6.900 ( 8.282 3.897 -3.471) 9.789 7.329 ( -3.535 -0.777 2.373) 4.328 7.664 ( 11.470 3.323 3.321) 12.394 9.255 ( -1.404 -6.967 -0.365) 7.116 9.301 ( -10.156 -9.149 -6.733) 15.238 9.534 ( -7.143 -5.724 1.550) 9.284 10.847 ( 0.168 1.060 -1.272) 1.664 11.159 ( -3.892 2.191 2.564) 5.150 11.451 ( 1.762 -5.676 4.415) 7.403 ======================= Grid point 456 (93/168) ======================= q-point: ( 0.36 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.843 ( 2.744 4.740 -0.089) 5.478 3.483 ( 2.372 12.655 0.232) 12.878 4.125 ( 4.244 1.227 -6.700) 8.025 5.813 ( -1.892 11.124 -0.257) 11.287 6.440 ( 2.969 2.877 4.381) 6.024 6.512 ( -2.670 6.595 0.440) 7.129 7.050 ( 5.573 2.175 -1.966) 6.297 7.239 ( -3.975 -3.367 0.164) 5.212 7.924 ( 14.696 -1.253 1.162) 14.796 9.050 ( -9.594 -5.343 -5.342) 12.211 9.206 ( 2.373 -3.486 0.839) 4.300 9.367 ( -5.631 -4.564 2.081) 7.541 10.859 ( -0.550 1.750 -1.536) 2.393 11.123 ( -2.522 1.945 1.955) 3.737 11.421 ( 0.836 -4.765 4.108) 6.347 ======================= Grid point 457 (94/168) ======================= q-point: ( 0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.880 ( -2.347 2.120 -0.608) 3.220 3.556 ( -6.279 8.485 -0.280) 10.559 4.152 ( -0.482 -1.669 -5.189) 5.472 5.867 ( -4.528 10.327 0.991) 11.319 6.473 ( -2.612 1.116 1.200) 3.083 6.564 ( 2.284 6.174 2.011) 6.883 7.098 ( -5.325 -2.133 5.842) 8.188 7.171 ( 3.872 -0.973 -7.010) 8.067 8.063 ( 6.069 -9.937 -0.849) 11.675 8.902 ( -3.091 0.164 -3.851) 4.941 9.263 ( -1.673 -2.417 2.009) 3.561 9.280 ( 7.410 0.418 1.253) 7.527 10.862 ( -1.211 1.914 -1.675) 2.817 11.113 ( -0.953 2.233 1.754) 2.995 11.389 ( 0.572 -3.771 4.124) 5.617 ======================= Grid point 459 (95/168) ======================= q-point: (-0.50 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.807 ( -7.277 0.288 -0.384) 7.293 3.439 ( -14.513 4.775 0.377) 15.283 4.084 ( -4.747 -2.637 -6.567) 8.521 5.856 ( -7.062 7.478 0.390) 10.293 6.420 ( -3.335 -0.428 0.912) 3.484 6.659 ( 1.021 5.276 1.617) 5.612 6.920 ( -9.126 -6.117 4.229) 11.772 7.259 ( 4.710 2.137 -4.912) 7.133 7.943 ( -5.392 -11.988 1.721) 13.257 8.957 ( 6.787 2.955 -4.261) 8.542 9.258 ( 3.397 -1.212 0.545) 3.647 9.448 ( 9.549 1.441 1.148) 9.725 10.855 ( -1.468 1.461 -1.653) 2.650 11.140 ( 0.840 3.635 1.668) 4.086 11.366 ( 0.760 -3.279 4.573) 5.678 ======================= Grid point 460 (96/168) ======================= q-point: (-0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.639 ( -11.734 -0.485 0.956) 11.783 3.163 ( -20.984 2.397 1.756) 21.193 3.931 ( -10.074 -2.837 -9.270) 13.981 5.775 ( -8.122 3.205 -1.991) 8.955 6.354 ( -3.939 -0.103 2.387) 4.607 6.651 ( -10.756 -2.641 -0.514) 11.087 6.715 ( -3.160 -0.069 3.713) 4.876 7.374 ( 5.569 2.644 -3.890) 7.290 7.697 ( -9.283 -9.627 6.042) 14.675 9.155 ( 11.475 2.640 -4.483) 12.599 9.356 ( 8.121 0.979 -1.361) 8.293 9.614 ( 8.613 -0.225 -0.009) 8.616 10.841 ( -1.336 0.731 -1.412) 2.077 11.214 ( 2.350 5.219 1.420) 5.897 11.348 ( 1.067 -3.323 5.819) 6.785 ======================= Grid point 461 (97/168) ======================= q-point: (-0.36 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.400 ( -15.307 0.080 4.135) 15.856 2.778 ( -25.161 1.865 3.621) 25.489 3.667 ( -17.508 -2.447 -10.422) 20.521 5.649 ( -7.648 -0.649 -4.575) 8.935 6.279 ( -5.043 0.569 4.024) 6.477 6.388 ( -13.860 -1.973 -0.478) 14.008 6.683 ( -2.458 0.216 -1.914) 3.123 7.448 ( -9.560 -7.249 9.418) 15.252 7.499 ( 5.849 2.158 -2.831) 6.847 9.364 ( 10.248 0.475 -2.520) 10.564 9.559 ( 12.249 2.561 -5.619) 13.718 9.755 ( 9.113 -0.805 -0.173) 9.150 10.826 ( -0.869 0.327 -0.967) 1.340 11.287 ( 0.506 -0.017 0.592) 0.779 11.364 ( 3.435 2.326 8.338) 9.313 ======================= Grid point 469 (98/168) ======================= q-point: ( 0.21 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.650 ( 7.291 9.790 1.646) 12.317 3.211 ( 12.463 17.910 2.230) 21.934 3.909 ( 6.402 9.004 -9.712) 14.710 5.793 ( 3.438 9.507 -1.645) 10.243 6.358 ( 2.072 2.606 2.568) 4.204 6.559 ( 0.640 10.683 2.028) 10.892 6.787 ( 7.556 2.284 -2.575) 8.303 7.398 ( -3.850 -2.522 0.807) 4.672 7.569 ( 3.226 6.773 3.496) 8.277 9.206 ( -2.417 -9.204 -2.171) 9.760 9.356 ( -6.780 -9.220 -4.240) 12.205 9.589 ( -6.111 -6.370 1.056) 8.891 10.850 ( 0.862 1.243 -1.347) 2.026 11.250 ( -3.847 1.358 2.555) 4.813 11.347 ( 2.919 -5.635 4.817) 7.968 ======================= Grid point 470 (99/168) ======================= q-point: ( 0.29 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.835 ( 4.474 6.382 0.473) 7.808 3.546 ( 6.804 14.705 1.061) 16.238 4.064 ( 4.477 2.832 -6.789) 8.611 5.942 ( 1.113 11.492 1.292) 11.618 6.417 ( 2.623 2.224 2.501) 4.252 6.638 ( -2.830 8.383 -0.100) 8.849 6.941 ( 8.020 0.494 -3.384) 8.719 7.306 ( -4.942 -0.936 2.538) 5.634 7.702 ( 7.862 -0.234 -1.085) 7.940 9.112 ( 0.140 -6.456 -1.397) 6.607 9.159 ( -6.288 -4.782 -2.598) 8.316 9.419 ( -6.095 -5.807 2.626) 8.818 10.878 ( 0.460 1.785 -1.563) 2.417 11.198 ( -3.671 1.582 2.464) 4.696 11.341 ( 2.404 -5.037 3.982) 6.856 ======================= Grid point 471 (100/168) ======================= q-point: ( 0.36 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.927 ( 0.311 3.536 0.087) 3.550 3.727 ( -1.367 11.321 0.116) 11.404 4.123 ( 1.784 -1.389 -3.942) 4.545 6.047 ( -2.676 11.625 3.801) 12.520 6.495 ( 2.234 2.408 2.185) 3.945 6.630 ( -3.385 3.701 -4.104) 6.481 7.081 ( 6.545 2.328 -3.096) 7.606 7.193 ( -7.319 -1.117 4.191) 8.508 7.811 ( 9.534 -9.485 -4.709) 14.249 8.990 ( -6.223 -0.506 -2.624) 6.772 9.156 ( 5.853 -1.719 0.996) 6.181 9.278 ( -3.654 -4.277 3.365) 6.555 10.897 ( -0.465 1.870 -1.650) 2.537 11.162 ( -2.217 1.958 2.303) 3.749 11.329 ( 1.620 -4.163 3.833) 5.886 ======================= Grid point 472 (101/168) ======================= q-point: (-0.57 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.918 ( -4.178 1.590 0.025) 4.470 3.718 ( -10.237 7.021 0.267) 12.417 4.111 ( -0.909 -2.177 -4.077) 4.710 6.067 ( -7.146 8.617 4.937) 12.235 6.470 ( -3.807 -1.119 -1.531) 4.253 6.686 ( 3.240 4.924 -2.860) 6.552 7.020 ( -9.394 -3.698 3.439) 10.666 7.212 ( 4.341 4.177 -1.484) 6.205 7.824 ( 4.474 -12.554 -4.132) 13.954 8.939 ( -0.826 3.379 -2.022) 4.024 9.191 ( 1.368 -3.973 0.250) 4.209 9.302 ( 8.059 0.607 3.440) 8.783 10.897 ( -1.446 1.359 -1.698) 2.612 11.167 ( -0.006 3.150 2.205) 3.845 11.314 ( 1.123 -3.643 3.982) 5.513 ======================= Grid point 473 (102/168) ======================= q-point: (-0.50 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.819 ( -8.433 0.810 0.341) 8.479 3.527 ( -17.050 3.252 1.195) 17.399 4.046 ( -5.106 -0.786 -6.836) 8.568 5.969 ( -10.175 2.617 2.135) 10.720 6.406 ( -2.651 -0.332 0.418) 2.705 6.753 ( -2.577 -1.095 -2.792) 3.954 6.819 ( -8.031 1.319 3.170) 8.734 7.317 ( 3.879 2.735 -1.117) 4.876 7.722 ( -3.467 -8.368 0.068) 9.058 9.029 ( 6.290 4.087 -2.517) 7.912 9.221 ( 6.160 -2.492 -1.154) 6.745 9.454 ( 8.899 -0.885 2.181) 9.205 10.877 ( -1.833 0.595 -1.640) 2.530 11.224 ( 2.036 3.902 1.722) 4.726 11.297 ( 0.990 -2.928 4.818) 5.724 ======================= Grid point 484 (103/168) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.938 ( 2.515 3.734 0.384) 4.518 3.801 ( 6.263 10.260 0.568) 12.034 4.087 ( 0.303 -0.419 -3.688) 3.724 6.154 ( 3.704 8.702 6.467) 11.457 6.463 ( 3.071 2.742 -1.512) 4.386 6.715 ( -4.225 -2.453 -5.029) 7.011 7.003 ( 7.188 7.699 1.069) 10.587 7.284 ( -1.346 -2.090 3.155) 4.017 7.651 ( -3.324 -4.106 -7.356) 9.057 9.025 ( 3.863 -2.092 -0.693) 4.447 9.108 ( -4.550 -0.295 -0.524) 4.589 9.299 ( -4.515 -6.147 3.696) 8.476 10.911 ( 0.788 1.345 -1.655) 2.273 11.215 ( -1.018 -0.172 2.385) 2.599 11.266 ( 0.263 -1.876 3.921) 4.354 ======================= Grid point 485 (104/168) ======================= q-point: ( 0.36 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.978 ( -0.908 1.410 0.482) 1.745 3.922 ( -4.410 7.554 -0.153) 8.748 4.070 ( 1.964 -3.730 -1.795) 4.582 6.242 ( -3.058 6.278 9.442) 11.743 6.532 ( -2.375 1.475 -3.442) 4.434 6.631 ( 2.943 -2.498 -6.280) 7.372 7.182 ( -6.974 0.235 5.201) 8.703 7.191 ( 2.192 6.934 0.653) 7.302 7.592 ( 6.189 -10.068 -10.957) 16.116 9.023 ( -3.751 3.370 -0.882) 5.119 9.118 ( 3.419 -2.850 -0.462) 4.475 9.206 ( 1.374 -2.212 5.263) 5.872 10.925 ( -0.463 0.798 -1.632) 1.875 11.203 ( -1.052 2.118 2.810) 3.673 11.258 ( 1.362 -2.857 3.480) 4.705 ======================= Grid point 633 (105/168) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 0.000 0.000 12.858) 12.858 1.382 ( 0.000 0.000 12.858) 12.858 2.452 ( 0.000 0.000 27.344) 27.344 5.160 ( 0.000 0.000 -6.353) 6.353 5.160 ( 0.000 -0.000 -6.353) 6.353 6.157 ( 0.000 0.000 2.998) 2.998 6.157 ( 0.000 -0.000 2.998) 2.998 6.244 ( 0.000 0.000 -20.353) 20.353 8.342 ( -0.000 0.000 3.107) 3.107 9.857 ( 0.000 0.000 0.153) 0.153 9.857 ( 0.000 -0.000 0.153) 0.153 10.819 ( 0.000 0.000 -0.222) 0.222 10.819 ( 0.000 -0.000 -0.222) 0.222 11.154 ( 0.000 0.000 2.636) 2.636 12.125 ( 0.000 0.000 0.459) 0.459 ======================= Grid point 634 (106/168) ======================= q-point: ( 0.07 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 10.528 6.078 10.232) 15.890 1.548 ( 14.231 8.216 14.010) 21.594 2.451 ( 0.900 0.520 20.151) 20.178 5.161 ( 0.817 0.472 -5.495) 5.575 5.316 ( 11.587 6.690 -6.150) 14.725 6.171 ( 0.978 0.564 2.733) 2.957 6.236 ( 2.972 1.716 -13.490) 13.919 6.394 ( 14.864 8.582 -2.916) 17.410 8.169 ( -12.293 -7.097 3.207) 14.552 9.813 ( -3.142 -1.814 0.540) 3.668 9.914 ( 2.434 1.405 -1.186) 3.051 10.691 ( -10.292 -5.942 0.327) 11.888 10.835 ( 0.726 0.419 -0.679) 1.079 11.180 ( 1.945 1.123 2.324) 3.232 12.020 ( -7.274 -4.200 3.189) 8.985 ======================= Grid point 635 (107/168) ======================= q-point: ( 0.14 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 16.472 9.510 6.535) 20.111 1.938 ( 16.855 9.731 17.459) 26.145 2.552 ( 9.266 5.350 1.724) 10.837 5.199 ( 2.428 1.402 -4.432) 5.244 5.642 ( 15.688 9.057 -3.247) 18.403 6.203 ( 1.761 1.017 2.467) 3.197 6.311 ( 3.802 2.195 -13.593) 14.285 6.801 ( 18.039 10.415 2.815) 21.019 7.886 ( -10.897 -6.292 1.788) 12.709 9.719 ( -4.803 -2.773 0.662) 5.585 9.904 ( -3.631 -2.096 -3.075) 5.200 10.382 ( -15.152 -8.748 0.858) 17.517 10.848 ( 0.346 0.200 -0.920) 1.003 11.219 ( 0.860 0.497 2.268) 2.476 11.862 ( -5.720 -3.302 4.641) 8.072 ======================= Grid point 636 (108/168) ======================= q-point: ( 0.21 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( 10.687 6.170 14.595) 19.113 2.257 ( 18.745 10.822 3.293) 21.894 2.903 ( 19.638 11.338 -10.163) 24.850 5.272 ( 3.818 2.204 -3.263) 5.485 6.011 ( 15.598 9.005 0.314) 18.013 6.252 ( 2.473 1.428 2.236) 3.627 6.415 ( 5.419 3.129 -9.537) 11.407 7.175 ( 13.757 7.942 7.548) 17.587 7.682 ( -6.778 -3.913 -0.246) 7.830 9.599 ( -5.406 -3.121 0.658) 6.277 9.752 ( -9.304 -5.371 -6.028) 12.319 10.044 ( -13.206 -7.625 1.406) 15.314 10.849 ( -0.306 -0.177 -1.023) 1.082 11.210 ( -1.530 -0.883 2.610) 3.151 11.759 ( -3.371 -1.947 3.547) 5.267 ======================= Grid point 637 (109/168) ======================= q-point: ( 0.29 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.473 ( 8.743 5.048 5.427) 11.462 2.683 ( 17.528 10.120 0.862) 20.258 3.371 ( 19.359 11.177 -10.558) 24.722 5.371 ( 4.569 2.638 -2.108) 5.682 6.315 ( 2.897 1.673 2.120) 3.961 6.318 ( 9.779 5.646 3.780) 11.908 6.582 ( 9.482 5.475 -6.495) 12.731 7.397 ( 2.698 1.558 6.391) 7.110 7.613 ( 4.083 2.357 2.323) 5.256 9.476 ( -5.088 -2.937 0.638) 5.909 9.489 ( -12.821 -7.402 -8.047) 16.850 9.785 ( -9.458 -5.460 1.644) 11.044 10.835 ( -0.829 -0.479 -1.086) 1.447 11.161 ( -2.384 -1.376 2.532) 3.740 11.693 ( -2.597 -1.499 2.362) 3.817 ======================= Grid point 638 (110/168) ======================= q-point: ( 0.36 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.655 ( 6.717 3.878 0.199) 7.759 3.043 ( 13.126 7.578 -0.696) 15.173 3.760 ( 13.820 7.979 -8.854) 18.250 5.476 ( 4.322 2.495 -1.201) 5.133 6.382 ( 2.757 1.592 2.184) 3.861 6.471 ( 4.550 2.627 7.055) 8.796 6.819 ( 9.578 5.530 -5.081) 12.171 7.342 ( -4.212 -2.432 -0.317) 4.874 7.856 ( 13.920 8.037 7.067) 17.558 9.185 ( -12.949 -7.476 -7.782) 16.856 9.370 ( -4.000 -2.309 0.617) 4.659 9.584 ( -8.180 -4.723 1.757) 9.608 10.814 ( -0.953 -0.550 -1.148) 1.591 11.113 ( -1.539 -0.889 1.876) 2.584 11.633 ( -2.653 -1.532 1.849) 3.578 ======================= Grid point 639 (111/168) ======================= q-point: ( 0.43 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.771 ( 3.146 1.816 -1.467) 3.917 3.273 ( 6.402 3.696 -1.193) 7.489 3.997 ( 6.491 3.748 -6.454) 9.891 5.562 ( 2.981 1.721 -0.877) 3.552 6.436 ( 1.798 1.038 2.347) 3.133 6.562 ( 3.695 2.133 8.833) 9.810 6.994 ( 5.377 3.105 -5.309) 8.169 7.248 ( -3.691 -2.131 -0.737) 4.325 8.183 ( 12.557 7.250 3.958) 15.030 8.917 ( -9.348 -5.397 -5.555) 12.140 9.296 ( -2.230 -1.287 0.587) 2.641 9.412 ( -6.065 -3.501 1.473) 7.156 10.794 ( -0.653 -0.377 -1.190) 1.409 11.091 ( -0.434 -0.251 1.247) 1.344 11.573 ( -2.379 -1.374 2.052) 3.429 ======================= Grid point 640 (112/168) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( -1.096 -0.633 -1.192) 1.738 3.332 ( -1.263 -0.729 -0.517) 1.548 4.060 ( -0.961 -0.555 -4.545) 4.679 5.607 ( 0.852 0.492 -1.342) 1.664 6.458 ( 0.005 0.003 2.431) 2.431 6.648 ( 3.484 2.011 7.978) 8.935 7.065 ( 0.568 0.328 -9.101) 9.124 7.172 ( -2.755 -1.590 3.473) 4.710 8.324 ( -1.955 -1.129 1.479) 2.699 8.811 ( 0.860 0.496 -2.739) 2.913 9.271 ( 0.089 0.051 0.537) 0.547 9.355 ( 2.081 1.201 -0.440) 2.443 10.785 ( -0.132 -0.076 -1.143) 1.154 11.089 ( 0.196 0.113 0.950) 0.976 11.530 ( -1.161 -0.671 2.941) 3.233 ======================= Grid point 642 (113/168) ======================= q-point: (-0.43 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.723 ( -5.038 -2.909 0.212) 5.821 3.217 ( -8.510 -4.913 1.079) 9.886 3.961 ( -7.400 -4.273 -4.599) 9.704 5.600 ( -1.459 -0.842 -2.519) 3.030 6.435 ( -1.991 -1.149 2.482) 3.383 6.697 ( 0.097 0.056 4.742) 4.743 6.969 ( -8.491 -4.902 -3.161) 10.302 7.185 ( 3.969 2.292 -0.692) 4.635 8.160 ( -10.149 -5.860 4.059) 12.403 8.913 ( 7.324 4.228 -4.203) 9.444 9.302 ( 2.551 1.473 0.378) 2.969 9.486 ( 7.651 4.417 -2.117) 9.085 10.788 ( 0.307 0.177 -0.921) 0.986 11.104 ( 1.253 0.723 0.599) 1.566 11.522 ( 0.378 0.218 4.390) 4.412 ======================= Grid point 643 (114/168) ======================= q-point: (-0.36 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( -7.613 -4.395 2.961) 9.276 2.950 ( -14.290 -8.250 3.115) 16.792 3.723 ( -13.115 -7.572 -6.734) 16.574 5.543 ( -3.347 -1.932 -4.090) 5.627 6.372 ( -3.187 -1.840 2.720) 4.576 6.616 ( -8.702 -5.024 3.006) 10.488 6.748 ( -8.165 -4.714 -2.079) 9.655 7.315 ( 6.579 3.798 -1.616) 7.767 7.906 ( -11.196 -6.464 5.368) 13.998 9.138 ( 11.670 6.738 -5.354) 14.500 9.385 ( 4.545 2.624 -0.003) 5.248 9.661 ( 7.322 4.227 -2.118) 8.716 10.797 ( 0.457 0.264 -0.483) 0.716 11.150 ( 2.674 1.544 -0.075) 3.089 11.544 ( 1.439 0.831 6.095) 6.317 ======================= Grid point 644 (115/168) ======================= q-point: (-0.29 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( -7.999 -4.618 8.262) 12.393 2.574 ( -17.771 -10.260 5.295) 21.192 3.357 ( -18.226 -10.523 -9.579) 23.123 5.452 ( -4.349 -2.511 -5.577) 7.505 6.296 ( -3.196 -1.845 3.105) 4.823 6.317 ( -15.162 -8.754 4.482) 18.073 6.599 ( -6.172 -3.564 -6.560) 9.686 7.462 ( 4.835 2.791 -0.908) 5.656 7.653 ( -9.935 -5.736 4.562) 12.346 9.421 ( 11.992 6.923 -5.627) 14.947 9.505 ( 5.628 3.250 -0.521) 6.520 9.848 ( 9.727 5.616 -1.089) 11.284 10.806 ( 0.315 0.182 0.078) 0.372 11.216 ( 2.611 1.507 -0.570) 3.068 11.587 ( 2.396 1.383 7.676) 8.159 ======================= Grid point 645 (116/168) ======================= q-point: (-0.21 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( -18.292 -10.561 7.656) 22.466 2.210 ( -7.682 -4.435 16.821) 19.017 2.904 ( -19.903 -11.491 -10.913) 25.441 5.350 ( -4.295 -2.480 -6.583) 8.242 5.952 ( -16.045 -9.264 3.431) 18.843 6.230 ( -2.442 -1.410 3.371) 4.395 6.453 ( -6.122 -3.535 -10.845) 12.946 7.293 ( -15.583 -8.997 2.145) 18.121 7.672 ( 7.579 4.376 0.214) 8.755 9.637 ( 5.632 3.252 -0.895) 6.565 9.669 ( 9.217 5.322 -3.339) 11.155 10.129 ( 14.168 8.180 -1.683) 16.446 10.811 ( 0.053 0.031 0.538) 0.541 11.255 ( 0.498 0.288 -0.091) 0.583 11.663 ( 4.369 2.522 8.557) 9.934 ======================= Grid point 646 (117/168) ======================= q-point: (-0.14 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( -15.350 -8.862 10.287) 20.493 1.975 ( -14.275 -8.242 18.767) 24.978 2.532 ( -9.760 -5.635 -0.476) 11.280 5.260 ( -3.431 -1.981 -6.999) 8.042 5.588 ( -15.036 -8.681 -0.302) 17.365 6.185 ( -1.479 -0.854 3.394) 3.799 6.327 ( -4.622 -2.668 -14.419) 15.375 6.868 ( -20.427 -11.794 -0.397) 23.591 7.888 ( 11.067 6.389 1.728) 12.895 9.757 ( 4.498 2.597 -0.870) 5.266 9.839 ( 5.086 2.936 -0.892) 5.940 10.466 ( 13.925 8.039 -2.358) 16.251 10.810 ( -0.068 -0.039 0.650) 0.655 11.235 ( -2.014 -1.163 1.220) 2.626 11.802 ( 7.790 4.497 7.815) 11.915 ======================= Grid point 647 (118/168) ======================= q-point: (-0.07 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( -8.563 -4.944 12.609) 16.023 1.596 ( -15.462 -8.927 12.340) 21.703 2.443 ( -0.085 -0.049 20.013) 20.013 5.194 ( -2.167 -1.251 -6.890) 7.331 5.284 ( -10.363 -5.983 -4.590) 12.816 6.161 ( -0.584 -0.337 3.237) 3.306 6.241 ( -3.094 -1.786 -14.446) 14.881 6.411 ( -16.582 -9.574 -3.162) 19.407 8.170 ( 12.167 7.025 3.140) 14.396 9.837 ( 2.283 1.318 -0.428) 2.671 9.885 ( -0.970 -0.560 -0.086) 1.124 10.729 ( 8.062 4.655 -1.271) 9.395 10.810 ( 0.155 0.089 0.330) 0.375 11.181 ( -2.140 -1.235 2.275) 3.359 12.007 ( 8.784 5.072 3.944) 10.883 ======================= Grid point 649 (119/168) ======================= q-point: ( 0.07 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 11.689 13.423 9.944) 20.388 1.859 ( 7.945 17.857 15.550) 24.976 2.493 ( 4.139 5.378 6.559) 9.438 5.213 ( -0.386 4.029 -5.663) 6.961 5.521 ( 10.187 13.355 -3.079) 17.077 6.186 ( 1.477 1.183 2.978) 3.528 6.294 ( 1.738 4.032 -14.718) 15.359 6.713 ( 9.260 20.572 0.246) 22.561 7.958 ( -6.987 -11.872 2.271) 13.962 9.759 ( -3.832 -3.975 0.091) 5.522 9.901 ( 0.622 -3.367 -1.633) 3.793 10.509 ( -10.736 -12.193 -0.606) 16.257 10.826 ( 1.305 -0.810 -0.296) 1.564 11.223 ( 1.117 2.827 1.899) 3.584 11.874 ( -2.780 -8.906 5.850) 11.012 ======================= Grid point 650 (120/168) ======================= q-point: ( 0.14 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 15.463 15.198 6.339) 22.589 2.158 ( 9.122 10.547 16.763) 21.805 2.742 ( 13.239 14.175 -8.402) 21.138 5.269 ( 1.343 5.317 -4.261) 6.944 5.861 ( 13.308 12.458 -0.327) 18.232 6.233 ( 2.035 2.088 2.628) 3.925 6.380 ( 3.143 4.672 -11.256) 12.586 7.073 ( 10.324 15.099 4.707) 18.887 7.742 ( -6.289 -7.462 0.442) 9.769 9.639 ( -4.379 -5.312 0.305) 6.891 9.815 ( -4.635 -6.672 -4.037) 9.072 10.175 ( -12.494 -11.482 0.241) 16.971 10.834 ( 0.816 -1.183 -0.629) 1.568 11.251 ( -1.367 2.391 2.110) 3.470 11.757 ( -1.601 -6.573 4.949) 8.382 ======================= Grid point 651 (121/168) ======================= q-point: ( 0.21 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( 8.397 6.713 9.092) 14.080 2.532 ( 15.369 16.254 2.405) 22.499 3.174 ( 17.534 14.998 -10.811) 25.481 5.362 ( 2.322 6.759 -2.895) 7.711 6.201 ( 11.768 9.580 2.172) 15.329 6.297 ( 2.370 3.081 2.548) 4.647 6.504 ( 5.756 5.562 -7.468) 10.947 7.350 ( 7.033 8.529 8.265) 13.803 7.598 ( -2.563 -4.087 -0.733) 4.879 9.508 ( -4.079 -5.976 0.299) 7.242 9.612 ( -9.757 -8.317 -6.815) 14.520 9.883 ( -9.456 -8.101 1.178) 12.508 10.832 ( 0.226 -1.086 -0.794) 1.364 11.223 ( -3.958 1.761 2.478) 4.991 11.683 ( -0.330 -5.420 3.181) 6.293 ======================= Grid point 652 (122/168) ======================= q-point: ( 0.29 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 7.237 5.957 2.189) 9.626 2.934 ( 12.452 14.580 0.269) 19.175 3.597 ( 15.299 10.995 -9.507) 21.103 5.477 ( 2.126 8.009 -1.644) 8.448 6.366 ( 2.260 3.528 1.980) 4.634 6.424 ( 5.103 4.904 5.398) 8.902 6.707 ( 9.784 6.438 -5.430) 12.910 7.390 ( -3.981 -1.850 1.192) 4.549 7.690 ( 11.498 4.307 6.196) 13.753 9.327 ( -11.890 -8.245 -7.566) 16.328 9.391 ( -3.281 -5.711 0.556) 6.610 9.672 ( -7.631 -5.627 1.445) 9.591 10.822 ( -0.404 -0.461 -0.960) 1.139 11.165 ( -4.047 1.420 2.189) 4.816 11.628 ( -0.317 -4.723 2.120) 5.187 ======================= Grid point 653 (123/168) ======================= q-point: ( 0.36 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.739 ( 4.309 4.532 -0.804) 6.305 3.235 ( 6.797 11.311 -0.822) 13.221 3.904 ( 9.708 6.205 -7.337) 13.659 5.587 ( 0.646 8.627 -0.760) 8.684 6.433 ( 1.185 3.397 1.671) 3.967 6.524 ( 3.135 2.508 8.074) 9.017 6.916 ( 7.455 3.812 -5.032) 9.769 7.292 ( -4.054 -2.356 -0.757) 4.750 7.976 ( 15.733 3.028 5.095) 16.812 9.044 ( -11.425 -6.208 -6.589) 14.577 9.302 ( -1.200 -4.068 0.838) 4.323 9.491 ( -7.316 -4.406 1.837) 8.736 10.810 ( -0.875 0.403 -1.131) 1.485 11.121 ( -2.517 1.354 1.539) 3.246 11.574 ( -0.739 -4.007 1.927) 4.508 ======================= Grid point 654 (124/168) ======================= q-point: ( 0.43 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.814 ( 0.133 2.449 -1.297) 2.775 3.384 ( -0.578 7.281 -0.810) 7.348 4.051 ( 2.602 1.617 -5.061) 5.916 5.663 ( -1.860 8.293 -0.626) 8.522 6.467 ( -0.243 1.705 1.637) 2.376 6.605 ( 3.675 2.162 8.489) 9.500 7.032 ( 3.398 0.380 -7.252) 8.018 7.210 ( -3.248 -1.443 1.496) 3.856 8.222 ( 10.322 -3.798 1.519) 11.103 8.841 ( -5.753 -2.050 -3.880) 7.235 9.282 ( 1.245 0.519 0.875) 1.608 9.348 ( -3.797 -3.069 1.076) 4.999 10.801 ( -0.976 1.059 -1.208) 1.879 11.104 ( -1.134 1.368 1.134) 2.107 11.527 ( -0.477 -3.011 2.434) 3.901 ======================= Grid point 655 (125/168) ======================= q-point: (-0.50 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.792 ( -4.222 0.283 -0.508) 4.261 3.359 ( -8.321 3.298 0.237) 8.954 4.031 ( -4.306 -2.211 -4.104) 6.346 5.683 ( -4.639 6.717 -1.425) 8.286 6.459 ( -1.498 -0.122 2.014) 2.513 6.681 ( 2.294 1.332 6.268) 6.806 7.030 ( -3.097 -3.779 -7.584) 9.022 7.164 ( -0.004 1.012 2.806) 2.983 8.206 ( -3.046 -9.693 1.836) 10.325 8.833 ( 4.331 1.800 -3.070) 5.605 9.285 ( 0.098 0.104 0.660) 0.675 9.395 ( 7.087 3.136 -0.963) 7.809 10.798 ( -0.697 1.256 -1.105) 1.813 11.108 ( -0.124 1.888 0.900) 2.095 11.503 ( 0.677 -2.019 3.520) 4.114 ======================= Grid point 656 (126/168) ======================= q-point: (-0.43 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.679 ( -7.781 -1.381 1.250) 8.001 3.169 ( -15.171 -0.004 1.930) 15.293 3.866 ( -10.390 -4.997 -5.366) 12.717 5.638 ( -6.582 4.075 -2.883) 8.261 6.415 ( -2.956 -0.764 2.429) 3.902 6.685 ( -2.845 -1.030 2.863) 4.166 6.854 ( -9.566 -6.156 -1.444) 11.467 7.243 ( 5.457 3.367 -1.353) 6.553 7.998 ( -8.165 -9.783 4.129) 13.395 8.997 ( 10.353 4.273 -3.969) 11.883 9.328 ( 4.101 0.777 -0.227) 4.180 9.564 ( 7.820 3.202 -1.824) 8.644 10.801 ( -0.308 0.984 -0.793) 1.301 11.143 ( 1.203 3.253 0.413) 3.493 11.509 ( 1.965 -1.593 5.000) 5.603 ======================= Grid point 657 (127/168) ======================= q-point: (-0.36 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( -9.499 -1.967 4.649) 10.757 2.847 ( -20.152 -2.049 3.841) 20.617 3.574 ( -16.282 -6.876 -8.083) 19.435 5.544 ( -7.170 1.325 -4.444) 8.539 6.347 ( -3.887 -0.630 2.817) 4.841 6.503 ( -13.878 -5.514 3.693) 15.383 6.669 ( -5.845 -3.296 -3.865) 7.744 7.389 ( 6.648 3.506 -1.453) 7.655 7.754 ( -9.202 -8.290 5.050) 13.375 9.252 ( 13.002 4.468 -4.210) 14.378 9.435 ( 6.332 2.212 -1.447) 6.862 9.727 ( 8.428 2.312 -1.308) 8.837 10.806 ( -0.023 0.458 -0.331) 0.566 11.210 ( 1.737 4.276 -0.259) 4.622 11.537 ( 3.147 -1.419 6.595) 7.444 ======================= Grid point 658 (128/168) ======================= q-point: (-0.29 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( -9.472 -1.681 10.863) 14.511 2.450 ( -22.333 -2.193 5.961) 23.218 3.172 ( -21.149 -7.316 -10.593) 24.759 5.425 ( -6.541 -0.753 -5.574) 8.626 6.171 ( -16.833 -5.137 3.905) 18.028 6.278 ( -3.858 -0.110 3.235) 5.036 6.532 ( -6.491 -2.855 -8.042) 10.721 7.452 ( -9.345 -4.519 2.838) 10.761 7.584 ( 4.256 0.009 0.686) 4.311 9.494 ( 10.628 1.277 -1.869) 10.866 9.593 ( 7.991 4.572 -3.743) 9.939 9.934 ( 13.200 2.537 -0.848) 13.468 10.809 ( 0.108 0.114 0.105) 0.189 11.269 ( 0.235 3.195 -0.277) 3.216 11.596 ( 4.735 -0.043 7.693) 9.033 ======================= Grid point 659 (129/168) ======================= q-point: (-0.21 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( -21.378 -0.889 8.184) 22.908 2.151 ( -11.513 -1.533 18.453) 21.804 2.739 ( -19.621 -4.297 -9.358) 22.159 5.309 ( -5.075 -2.039 -5.971) 8.097 5.828 ( -17.876 -2.440 1.468) 18.101 6.221 ( -2.854 0.297 3.207) 4.303 6.397 ( -5.966 -1.940 -11.884) 13.439 7.128 ( -18.700 -6.415 2.152) 19.887 7.740 ( 9.932 1.944 0.548) 10.136 9.653 ( 7.652 -0.276 -0.481) 7.672 9.778 ( 7.270 4.136 -2.732) 8.799 10.224 ( 17.185 0.873 -1.488) 17.272 10.814 ( 0.140 0.513 0.202) 0.568 11.272 ( -2.023 0.538 0.833) 2.253 11.708 ( 6.834 2.397 7.525) 10.444 ======================= Grid point 664 (130/168) ======================= q-point: ( 0.14 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( 6.682 8.351 11.134) 15.439 2.459 ( 13.747 19.159 4.842) 24.073 3.093 ( 11.118 19.355 -10.920) 24.849 5.401 ( 2.259 7.643 -4.297) 9.054 6.129 ( 9.333 14.008 2.480) 17.014 6.286 ( 2.536 3.125 3.019) 5.031 6.493 ( 2.593 6.303 -8.154) 10.628 7.361 ( 3.932 12.980 5.726) 14.722 7.597 ( -3.421 -6.898 -0.726) 7.733 9.508 ( -4.091 -7.744 -0.184) 8.760 9.649 ( -4.711 -9.440 -5.279) 11.797 9.943 ( -8.196 -11.059 -0.102) 13.765 10.816 ( 0.427 -0.517 -0.284) 0.728 11.294 ( -1.034 1.475 1.325) 2.236 11.619 ( -0.617 -6.749 5.437) 8.688 ======================= Grid point 665 (131/168) ======================= q-point: ( 0.21 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( 7.136 7.624 4.288) 11.289 2.887 ( 12.756 18.554 1.996) 22.604 3.475 ( 12.613 14.480 -9.604) 21.471 5.535 ( 2.620 10.194 -2.549) 10.829 6.361 ( 3.079 4.156 2.293) 5.658 6.399 ( 5.653 9.044 3.903) 11.357 6.627 ( 6.273 6.292 -5.333) 10.363 7.452 ( -4.664 -0.916 1.298) 4.927 7.564 ( 6.675 2.990 4.534) 8.605 9.366 ( -2.822 -8.106 0.222) 8.586 9.430 ( -9.101 -9.268 -6.452) 14.504 9.731 ( -6.315 -6.881 0.730) 9.368 10.819 ( 0.307 -0.038 -0.625) 0.698 11.262 ( -4.237 1.867 2.044) 5.061 11.557 ( 1.156 -6.680 3.160) 7.480 ======================= Grid point 666 (132/168) ======================= q-point: ( 0.29 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( 5.487 6.637 0.480) 8.625 3.248 ( 8.210 16.252 0.327) 18.211 3.798 ( 10.595 8.783 -7.566) 15.705 5.685 ( 1.218 12.394 -0.864) 12.484 6.446 ( 2.424 3.967 2.655) 5.353 6.520 ( 0.830 4.978 4.590) 6.822 6.818 ( 8.113 4.086 -4.698) 10.227 7.348 ( -4.687 -1.832 -0.500) 5.057 7.746 ( 11.509 0.605 4.661) 12.432 9.174 ( -10.548 -6.672 -6.032) 13.862 9.259 ( -0.470 -6.954 0.851) 7.022 9.564 ( -6.338 -5.077 1.551) 8.268 10.825 ( -0.079 0.827 -0.943) 1.257 11.202 ( -4.481 2.018 1.873) 5.259 11.518 ( 1.360 -5.901 2.175) 6.434 ======================= Grid point 667 (133/168) ======================= q-point: ( 0.36 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.835 ( 1.887 4.862 -0.741) 5.268 3.482 ( 1.544 12.827 -0.353) 12.924 4.004 ( 5.633 3.742 -5.273) 8.575 5.813 ( -1.770 13.541 0.410) 13.662 6.507 ( -1.143 3.501 -0.752) 3.759 6.569 ( 2.545 1.955 8.359) 8.954 6.959 ( 5.337 0.576 -6.111) 8.134 7.261 ( -3.963 -0.575 0.723) 4.069 7.948 ( 13.606 -6.114 1.325) 14.975 8.952 ( -8.904 -2.677 -4.480) 10.321 9.225 ( 2.836 -3.299 1.076) 4.482 9.410 ( -5.977 -3.694 2.260) 7.381 10.831 ( -0.698 1.614 -1.183) 2.120 11.157 ( -2.965 2.091 1.446) 3.906 11.484 ( 0.952 -4.751 2.224) 5.331 ======================= Grid point 668 (134/168) ======================= q-point: ( 0.43 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.868 ( -2.520 2.801 -0.573) 3.811 3.552 ( -6.125 9.060 -0.092) 10.936 4.063 ( -0.805 -0.349 -3.687) 3.790 5.881 ( -6.062 12.856 0.492) 14.222 6.485 ( -2.045 -0.413 0.134) 2.090 6.651 ( 3.375 2.449 6.661) 7.859 7.012 ( 1.053 -1.797 -8.779) 9.022 7.197 ( -2.678 0.196 3.809) 4.660 8.047 ( 7.753 -12.739 -0.731) 14.931 8.839 ( -2.902 1.876 -2.468) 4.246 9.271 ( 1.940 -3.516 -0.053) 4.016 9.325 ( 1.806 2.038 2.185) 3.492 10.832 ( -1.200 1.871 -1.239) 2.544 11.143 ( -1.286 2.530 1.247) 3.100 11.459 ( 1.110 -3.678 2.821) 4.766 ======================= Grid point 670 (135/168) ======================= q-point: (-0.50 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.806 ( -6.659 1.040 0.281) 6.746 3.453 ( -13.574 5.530 0.939) 14.687 3.977 ( -6.892 -2.902 -4.102) 8.529 5.851 ( -9.989 9.032 -0.871) 13.495 6.447 ( -1.441 -0.992 1.793) 2.504 6.708 ( 0.255 1.487 3.561) 3.868 6.931 ( -5.979 -5.730 -4.290) 9.327 7.209 ( 2.170 3.445 0.724) 4.135 7.968 ( -0.844 -13.181 0.748) 13.229 8.896 ( 5.355 4.453 -1.899) 7.219 9.259 ( 2.728 -2.498 -0.424) 3.724 9.460 ( 7.498 2.599 -0.011) 7.935 10.828 ( -1.242 1.464 -1.082) 2.204 11.166 ( 0.355 3.856 0.972) 3.992 11.450 ( 1.857 -3.228 3.792) 5.315 ======================= Grid point 671 (136/168) ======================= q-point: (-0.43 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.668 ( -9.527 0.193 1.917) 9.720 3.203 ( -19.524 2.823 2.274) 19.858 3.773 ( -12.616 -3.743 -6.391) 14.630 5.729 ( -10.975 3.915 -2.568) 11.932 6.407 ( -2.901 0.119 2.778) 4.019 6.661 ( -7.826 -1.726 1.899) 8.236 6.742 ( -6.969 -4.043 -1.702) 8.235 7.318 ( 5.342 3.975 -1.310) 6.787 7.792 ( -5.271 -9.949 3.354) 11.748 9.087 ( 10.544 4.716 -2.090) 11.738 9.324 ( 6.745 -1.310 -1.977) 7.150 9.607 ( 7.395 1.011 -0.624) 7.490 10.820 ( -0.906 0.752 -0.765) 1.404 11.230 ( 1.519 4.982 0.351) 5.220 11.459 ( 2.980 -3.049 5.063) 6.619 ======================= Grid point 672 (137/168) ======================= q-point: (-0.36 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( -10.450 0.536 5.264) 11.713 2.851 ( -23.074 1.636 3.537) 23.401 3.469 ( -18.402 -2.950 -9.174) 20.772 5.565 ( -9.833 0.088 -3.798) 10.541 6.347 ( -4.509 0.509 2.755) 5.308 6.419 ( -14.330 -2.587 3.579) 14.996 6.620 ( -6.220 -1.335 -4.797) 7.967 7.455 ( 6.052 3.012 -1.308) 6.885 7.595 ( -7.750 -6.824 5.286) 11.600 9.322 ( 11.104 2.737 -1.325) 11.513 9.462 ( 9.761 0.098 -4.409) 10.711 9.751 ( 9.205 0.066 -0.251) 9.209 10.813 ( -0.390 0.308 -0.406) 0.642 11.294 ( 0.653 2.519 0.160) 2.607 11.506 ( 4.912 -0.427 5.920) 7.704 ======================= Grid point 680 (138/168) ======================= q-point: ( 0.21 0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.683 ( 5.926 7.885 1.641) 10.000 3.251 ( 11.349 17.170 1.732) 20.655 3.738 ( 7.372 11.457 -7.313) 15.462 5.758 ( 5.134 11.714 -1.658) 12.897 6.425 ( 3.000 2.243 3.669) 5.244 6.590 ( 0.366 9.517 1.802) 9.694 6.735 ( 5.483 4.116 -3.300) 7.609 7.383 ( -1.092 -4.245 -1.216) 4.549 7.652 ( 0.222 4.313 3.912) 5.827 9.180 ( -0.747 -9.931 -0.315) 9.964 9.274 ( -7.725 -6.027 -4.061) 10.607 9.606 ( -4.664 -5.845 0.647) 7.506 10.829 ( 0.672 0.886 -0.809) 1.375 11.285 ( -1.923 -0.018 1.202) 2.268 11.434 ( 0.072 -4.914 3.662) 6.129 ======================= Grid point 681 (139/168) ======================= q-point: ( 0.29 0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.841 ( 3.764 6.161 0.108) 7.221 3.563 ( 5.726 14.615 0.653) 15.710 3.944 ( 6.126 5.667 -5.171) 9.817 5.958 ( 2.236 14.439 0.668) 14.626 6.501 ( 4.087 1.147 4.523) 6.203 6.625 ( -4.234 4.758 0.337) 6.378 6.868 ( 6.039 1.815 -4.430) 7.706 7.330 ( -3.047 -0.041 -0.038) 3.048 7.698 ( 5.854 -5.456 0.638) 8.028 9.069 ( -6.393 -3.732 -2.974) 7.978 9.136 ( 1.107 -4.658 0.292) 4.796 9.465 ( -5.184 -4.976 2.027) 7.466 10.851 ( 0.353 1.595 -1.099) 1.969 11.239 ( -3.682 1.478 1.687) 4.312 11.405 ( 1.901 -4.962 2.462) 5.856 ======================= Grid point 682 (140/168) ======================= q-point: ( 0.36 0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.926 ( -0.043 4.052 -0.137) 4.055 3.730 ( -1.809 11.436 0.156) 11.580 4.052 ( 2.276 0.900 -3.153) 3.991 6.108 ( -2.524 15.199 2.581) 15.622 6.543 ( -5.261 -0.516 -3.684) 6.443 6.602 ( 4.414 1.124 7.688) 8.936 6.977 ( 3.274 2.655 -7.352) 8.475 7.261 ( -4.684 0.249 2.327) 5.236 7.742 ( 10.004 -13.709 -2.211) 17.114 8.942 ( -5.989 1.666 -2.193) 6.592 9.169 ( 5.196 -2.566 0.504) 5.817 9.343 ( -3.182 -3.063 2.950) 5.311 10.868 ( -0.530 1.845 -1.230) 2.280 11.202 ( -2.510 2.329 1.626) 3.791 11.392 ( 1.823 -4.246 2.469) 5.239 ======================= Grid point 683 (141/168) ======================= q-point: (-0.57 0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.919 ( -4.259 2.138 0.118) 4.767 3.725 ( -9.656 7.506 0.450) 12.238 4.041 ( -2.860 -1.596 -2.811) 4.316 6.142 ( -10.511 11.681 2.229) 15.871 6.452 ( -1.522 -2.021 -0.134) 2.533 6.692 ( 3.705 0.999 3.793) 5.395 6.978 ( -5.047 -1.501 -7.506) 9.169 7.228 ( 0.150 3.377 2.853) 4.423 7.759 ( 8.052 -14.627 -2.561) 16.892 8.911 ( -1.189 5.042 -0.756) 5.235 9.187 ( 1.400 -4.696 -0.428) 4.919 9.360 ( 5.801 0.970 2.216) 6.285 10.867 ( -1.427 1.396 -1.215) 2.337 11.204 ( -0.461 3.467 1.486) 3.800 11.383 ( 1.751 -3.768 2.907) 5.070 ======================= Grid point 684 (142/168) ======================= q-point: (-0.50 0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.828 ( -7.785 1.036 0.575) 7.875 3.552 ( -16.223 3.469 1.243) 16.637 3.930 ( -8.111 -1.258 -4.675) 9.446 5.988 ( -14.059 3.107 -0.135) 14.399 6.445 ( -0.731 1.559 3.252) 3.680 6.727 ( -0.884 -1.492 0.664) 1.857 6.828 ( -7.271 -2.454 -3.097) 8.276 7.298 ( 2.044 4.816 -0.122) 5.233 7.725 ( 2.050 -9.319 -0.018) 9.542 9.001 ( 5.026 5.689 -0.264) 7.595 9.191 ( 4.828 -4.181 -1.850) 6.649 9.486 ( 7.228 0.033 1.066) 7.306 10.850 ( -1.616 0.633 -1.070) 2.039 11.250 ( 1.215 3.608 1.003) 3.937 11.382 ( 2.306 -2.761 3.650) 5.125 ======================= Grid point 695 (143/168) ======================= q-point: ( 0.29 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.945 ( 2.520 3.871 0.264) 4.626 3.813 ( 5.670 9.719 0.608) 11.269 4.022 ( 1.761 2.068 -2.797) 3.899 6.242 ( 4.468 13.260 2.168) 14.159 6.487 ( 5.423 -2.516 2.739) 6.576 6.661 ( -6.008 -1.497 1.283) 6.323 6.960 ( 4.580 7.970 -6.232) 11.105 7.321 ( 1.729 -1.857 1.052) 2.747 7.548 ( -6.815 -8.210 -3.062) 11.100 9.015 ( 2.741 -1.676 -0.283) 3.225 9.095 ( -2.941 0.419 -0.688) 3.050 9.362 ( -3.646 -5.111 2.620) 6.804 10.882 ( 0.791 1.315 -1.193) 1.944 11.256 ( -0.329 0.093 1.666) 1.701 11.332 ( -0.548 -2.095 2.666) 3.435 ======================= Grid point 696 (144/168) ======================= q-point: ( 0.36 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.986 ( -1.034 1.664 0.325) 1.986 3.921 ( -3.986 7.028 0.025) 8.079 4.037 ( 1.057 -2.253 -1.393) 2.852 6.389 ( -2.172 11.955 3.453) 12.632 6.492 ( -6.976 -3.927 -2.915) 8.519 6.594 ( 6.166 -2.326 7.225) 9.779 7.098 ( -3.914 8.351 -10.803) 14.205 7.266 ( -2.786 0.903 3.164) 4.311 7.445 ( 9.479 -14.242 -3.474) 17.457 9.007 ( -3.422 4.286 -0.639) 5.522 9.109 ( 2.834 -3.592 -0.330) 4.587 9.293 ( 1.143 -1.583 3.430) 3.947 10.897 ( -0.487 0.829 -1.207) 1.543 11.251 ( -1.369 2.531 1.949) 3.476 11.317 ( 1.664 -3.173 2.397) 4.311 ======================= Grid point 844 (145/168) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 -0.000 0.000) 0.000 2.730 ( 0.000 -0.000 0.000) 0.000 5.097 ( 0.000 0.000 0.000) 0.000 5.097 ( 0.000 -0.000 0.000) 0.000 6.032 ( 0.000 0.000 0.000) 0.000 6.186 ( 0.000 0.000 0.000) 0.000 6.186 ( -0.000 -0.000 0.000) 0.000 8.370 ( 0.000 0.000 0.000) 0.000 9.859 ( 0.000 0.000 0.000) 0.000 9.859 ( 0.000 -0.000 0.000) 0.000 10.817 ( 0.000 0.000 0.000) 0.000 10.817 ( 0.000 -0.000 0.000) 0.000 11.180 ( -0.000 -0.000 0.000) 0.000 12.130 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 846 (146/168) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 8.502 4.909 -1.499) 9.931 1.702 ( 15.751 9.094 1.458) 18.246 2.650 ( -5.951 -3.436 -0.360) 6.881 5.116 ( 1.635 0.944 0.964) 2.120 5.255 ( 12.556 7.249 -0.871) 14.524 6.062 ( 2.879 1.662 0.066) 3.324 6.195 ( 0.771 0.445 -0.249) 0.924 6.398 ( 16.492 9.522 0.508) 19.050 8.199 ( -12.407 -7.163 0.038) 14.326 9.826 ( -2.788 -1.610 0.695) 3.293 9.894 ( 1.266 0.731 -0.862) 1.697 10.705 ( -9.356 -5.402 1.096) 10.859 10.821 ( 0.319 0.184 -0.722) 0.811 11.204 ( 1.809 1.044 0.008) 2.089 12.046 ( -6.319 -3.648 -0.349) 7.305 ======================= Grid point 848 (147/168) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( 14.596 8.427 -2.556) 17.047 2.170 ( 23.292 13.448 2.694) 27.030 2.513 ( -4.762 -2.749 -2.264) 5.946 5.172 ( 3.210 1.854 1.761) 4.104 5.616 ( 17.486 10.095 -1.381) 20.238 6.162 ( 5.521 3.188 0.457) 6.392 6.222 ( 1.587 0.916 -0.459) 1.889 6.849 ( 20.460 11.813 1.829) 23.696 7.904 ( -11.765 -6.792 0.064) 13.585 9.737 ( -4.700 -2.713 1.094) 5.536 9.853 ( -5.226 -3.017 -2.028) 6.366 10.417 ( -14.463 -8.350 2.505) 16.888 10.828 ( 0.199 0.115 -1.117) 1.141 11.244 ( 1.198 0.692 0.389) 1.437 11.890 ( -6.298 -3.636 -1.575) 7.440 ======================= Grid point 850 (148/168) ======================= q-point: ( 0.21 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.259 ( 17.367 10.027 -3.114) 20.294 2.455 ( 0.114 0.066 -1.174) 1.181 2.729 ( 23.984 13.847 -0.129) 27.695 5.262 ( 4.471 2.581 2.261) 5.636 6.026 ( 17.427 10.062 -1.749) 20.199 6.268 ( 2.394 1.382 -0.560) 2.820 6.310 ( 7.138 4.121 1.368) 8.355 7.281 ( 15.996 9.235 3.309) 18.764 7.677 ( -7.624 -4.401 -0.243) 8.806 9.617 ( -5.479 -3.163 1.114) 6.423 9.663 ( -10.644 -6.145 -2.601) 12.562 10.086 ( -13.301 -7.679 2.568) 15.572 10.827 ( -0.266 -0.153 -1.114) 1.156 11.245 ( -1.183 -0.683 1.089) 1.747 11.770 ( -4.171 -2.408 -2.556) 5.452 ======================= Grid point 852 (149/168) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( 4.334 2.502 -2.743) 5.707 2.659 ( 16.722 9.655 -3.205) 19.573 3.250 ( 20.509 11.841 -0.176) 23.683 5.373 ( 4.971 2.870 2.349) 6.202 6.331 ( 2.972 1.716 -0.473) 3.465 6.398 ( 13.856 8.000 0.034) 16.000 6.487 ( 8.406 4.853 0.735) 9.735 7.451 ( -4.174 -2.410 0.682) 4.868 7.675 ( 10.399 6.004 2.201) 12.208 9.386 ( -12.826 -7.405 -2.106) 14.960 9.491 ( -5.251 -3.032 0.842) 6.122 9.820 ( -9.736 -5.621 1.812) 11.387 10.816 ( -0.708 -0.409 -0.841) 1.173 11.198 ( -2.571 -1.484 1.386) 3.277 11.690 ( -2.940 -1.698 -2.827) 4.418 ======================= Grid point 854 (150/168) ======================= q-point: ( 0.36 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.632 ( 5.487 3.168 -2.590) 6.845 3.009 ( 13.013 7.513 -2.733) 15.272 3.661 ( 14.731 8.505 -0.908) 17.034 5.483 ( 4.322 2.495 1.941) 5.355 6.401 ( 2.937 1.696 -0.225) 3.399 6.614 ( 6.090 3.516 6.388) 9.501 6.726 ( 10.406 6.008 -3.686) 12.568 7.320 ( -5.647 -3.261 -1.423) 6.675 7.947 ( 12.180 7.032 1.571) 14.152 9.093 ( -11.914 -6.879 -1.247) 13.814 9.381 ( -4.170 -2.408 0.457) 4.837 9.621 ( -7.906 -4.564 2.025) 9.351 10.797 ( -0.834 -0.482 -0.488) 1.080 11.141 ( -2.111 -1.219 0.968) 2.622 11.628 ( -2.433 -1.405 -2.435) 3.717 ======================= Grid point 856 (151/168) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 429 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.741 ( 3.531 2.038 -1.507) 4.346 3.244 ( 7.068 4.081 -1.606) 8.318 3.923 ( 7.767 4.484 -0.946) 9.019 5.564 ( 2.513 1.451 1.087) 3.099 6.459 ( 1.906 1.100 -0.022) 2.201 6.722 ( 3.382 1.953 5.405) 6.669 6.903 ( 4.247 2.452 -1.723) 5.198 7.222 ( -2.265 -1.308 -2.341) 3.510 8.213 ( 9.743 5.625 -0.970) 11.292 8.865 ( -7.067 -4.080 0.252) 8.164 9.304 ( -2.340 -1.351 0.157) 2.706 9.445 ( -6.922 -3.996 1.997) 8.238 10.780 ( -0.556 -0.321 -0.200) 0.672 11.107 ( -0.820 -0.473 0.334) 1.004 11.579 ( -1.613 -0.931 -1.428) 2.347 ======================= Grid point 858 (152/168) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.783 ( 0.000 0.000 0.000) 0.000 3.327 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 5.594 ( 0.000 0.000 0.000) 0.000 6.482 ( 0.000 0.000 0.000) 0.000 6.765 ( 0.000 0.000 0.000) 0.000 6.937 ( 0.000 0.000 0.000) 0.000 7.207 ( -0.000 -0.000 0.000) 0.000 8.336 ( 0.000 0.000 0.000) 0.000 8.786 ( 0.000 0.000 0.000) 0.000 9.276 ( 0.000 0.000 0.000) 0.000 9.350 ( 0.000 0.000 0.000) 0.000 10.774 ( 0.000 0.000 0.000) 0.000 11.098 ( -0.000 -0.000 0.000) 0.000 11.560 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 876 (153/168) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 7.953 13.774 0.000) 15.905 2.024 ( 12.543 21.725 -0.000) 25.086 2.546 ( -3.264 -5.654 0.000) 6.528 5.157 ( 1.775 3.074 0.000) 3.549 5.507 ( 9.571 16.578 -0.000) 19.143 6.129 ( 2.818 4.881 0.000) 5.636 6.215 ( 0.906 1.569 0.000) 1.812 6.719 ( 11.740 20.335 0.000) 23.481 7.980 ( -7.291 -12.628 0.000) 14.582 9.761 ( -2.696 -4.670 0.000) 5.392 9.884 ( -1.660 -2.875 0.000) 3.320 10.503 ( -8.052 -13.946 0.000) 16.103 10.823 ( 0.003 0.005 0.000) 0.006 11.242 ( 1.368 2.369 0.000) 2.735 11.928 ( -4.086 -7.077 0.000) 8.172 ======================= Grid point 878 (154/168) ======================= q-point: ( 0.14 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( 12.366 16.100 -1.702) 20.372 2.464 ( -1.139 -0.967 2.689) 3.076 2.520 ( 18.547 19.946 -2.937) 27.394 5.238 ( 3.035 4.684 1.168) 5.702 5.873 ( 13.576 14.759 -0.892) 20.073 6.251 ( 4.585 5.302 -0.172) 7.012 6.258 ( 1.981 2.907 0.390) 3.539 7.134 ( 13.824 15.243 1.544) 20.636 7.746 ( -7.018 -8.200 -0.047) 10.793 9.648 ( -4.003 -5.931 0.364) 7.164 9.760 ( -6.978 -6.487 -1.140) 9.596 10.194 ( -10.647 -12.841 1.495) 16.748 10.822 ( 0.173 -0.550 -0.604) 0.835 11.276 ( -0.578 2.081 0.500) 2.217 11.793 ( -3.625 -5.801 -1.291) 6.961 ======================= Grid point 880 (155/168) ======================= q-point: ( 0.21 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( 3.672 3.515 -2.110) 5.504 2.536 ( 12.259 15.723 -2.152) 20.053 3.041 ( 19.179 16.571 0.088) 25.347 5.352 ( 3.508 6.429 1.815) 7.545 6.243 ( 12.815 10.330 -0.840) 16.482 6.322 ( 2.821 4.655 -0.995) 5.533 6.410 ( 6.486 5.645 1.517) 8.731 7.454 ( 6.256 6.137 2.504) 9.115 7.594 ( -0.170 -2.703 -0.048) 2.708 9.494 ( -7.614 -8.005 -1.880) 11.206 9.549 ( -7.296 -6.151 0.837) 9.580 9.911 ( -8.930 -9.090 1.513) 12.832 10.817 ( -0.067 -0.614 -0.665) 0.907 11.257 ( -3.544 1.528 1.141) 4.024 11.692 ( -1.663 -5.128 -2.275) 5.851 ======================= Grid point 882 (156/168) ======================= q-point: ( 0.29 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( 4.659 4.866 -2.389) 7.148 2.912 ( 11.374 15.041 -2.515) 19.025 3.493 ( 15.939 11.897 -0.539) 19.896 5.480 ( 2.736 7.925 1.922) 8.601 6.380 ( 2.358 3.137 -0.516) 3.958 6.544 ( 7.154 5.921 5.318) 10.701 6.607 ( 10.251 6.975 -3.744) 12.952 7.386 ( -5.799 -3.601 -0.685) 6.860 7.783 ( 12.206 3.940 2.247) 13.022 9.228 ( -11.751 -7.858 -2.123) 14.295 9.409 ( -3.486 -5.234 1.227) 6.407 9.700 ( -7.092 -5.921 1.488) 9.358 10.807 ( -0.548 -0.181 -0.483) 0.753 11.197 ( -4.349 1.057 1.137) 4.618 11.626 ( -0.698 -4.429 -2.430) 5.100 ======================= Grid point 884 (157/168) ======================= q-point: ( 0.36 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.712 ( 3.780 4.787 -1.870) 6.379 3.208 ( 6.626 11.993 -1.924) 13.837 3.821 ( 10.560 7.190 -1.008) 12.815 5.595 ( 0.513 8.725 1.487) 8.866 6.444 ( 1.727 2.360 -0.482) 2.964 6.678 ( 4.153 2.800 6.203) 7.973 6.829 ( 7.466 3.690 -2.710) 8.758 7.263 ( -4.287 -2.149 -2.100) 5.235 8.035 ( 13.464 1.065 0.610) 13.519 8.965 ( -9.927 -5.460 -1.197) 11.393 9.318 ( -1.683 -3.610 0.759) 4.054 9.528 ( -7.114 -4.473 1.954) 8.627 10.796 ( -0.903 0.500 -0.275) 1.068 11.142 ( -2.984 1.051 0.571) 3.215 11.576 ( -0.426 -3.505 -1.816) 3.971 ======================= Grid point 886 (158/168) ======================= q-point: ( 0.43 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.793 ( 0.688 3.156 -0.691) 3.303 3.369 ( 0.104 8.075 -0.723) 8.108 3.995 ( 3.662 2.582 -0.539) 4.513 5.663 ( -2.724 8.339 0.568) 8.791 6.481 ( 0.618 0.884 -0.208) 1.098 6.750 ( 1.920 0.911 3.357) 3.974 6.917 ( 1.759 -0.942 -1.169) 2.312 7.215 ( -0.676 0.570 -1.382) 1.641 8.230 ( 9.293 -4.375 -0.583) 10.288 8.803 ( -3.942 -1.805 -0.087) 4.336 9.291 ( 0.819 0.350 0.081) 0.894 9.372 ( -5.507 -3.263 1.308) 6.533 10.788 ( -0.886 1.087 -0.089) 1.405 11.116 ( -1.379 1.292 0.118) 1.893 11.545 ( 0.377 -2.403 -0.672) 2.524 ======================= Grid point 906 (159/168) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 401 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( 3.969 6.874 -0.000) 7.937 2.517 ( 8.915 15.441 0.000) 17.829 2.951 ( 12.663 21.933 0.000) 25.326 5.358 ( 4.140 7.171 0.000) 8.280 6.178 ( 8.551 14.811 -0.000) 17.103 6.325 ( 2.526 4.375 0.000) 5.052 6.380 ( 4.052 7.019 0.000) 8.104 7.417 ( 7.116 12.325 0.000) 14.231 7.591 ( -4.124 -7.143 0.000) 8.248 9.513 ( -4.205 -7.284 0.000) 8.411 9.589 ( -5.954 -10.312 0.000) 11.908 9.943 ( -6.659 -11.533 0.000) 13.317 10.813 ( -0.151 -0.262 0.000) 0.303 11.307 ( 0.338 0.585 0.000) 0.675 11.673 ( -3.328 -5.764 0.000) 6.655 ======================= Grid point 908 (160/168) ======================= q-point: ( 0.21 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.564 ( 3.921 5.889 -1.002) 7.145 2.897 ( 10.780 19.055 -1.039) 21.918 3.371 ( 13.306 15.847 -0.139) 20.693 5.518 ( 4.134 9.985 0.873) 10.842 6.377 ( 2.739 4.747 -0.387) 5.494 6.494 ( 7.428 9.969 1.832) 12.566 6.528 ( 5.969 6.073 -1.322) 8.617 7.448 ( -5.308 -3.942 -0.365) 6.622 7.635 ( 8.282 4.009 1.294) 9.292 9.333 ( -9.165 -7.608 -2.751) 12.225 9.396 ( -3.128 -8.905 2.371) 9.732 9.744 ( -5.510 -7.362 0.545) 9.212 10.811 ( 0.007 0.111 -0.183) 0.214 11.289 ( -3.484 1.313 0.762) 3.800 11.577 ( -0.695 -6.021 -1.318) 6.202 ======================= Grid point 910 (161/168) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.702 ( 4.053 6.667 -1.335) 7.916 3.239 ( 7.186 17.023 -1.283) 18.522 3.714 ( 11.051 9.991 -0.666) 14.913 5.689 ( 2.095 12.714 1.325) 12.954 6.449 ( 1.050 3.542 -1.442) 3.966 6.643 ( 3.774 4.194 6.438) 8.560 6.732 ( 7.968 4.580 -3.858) 9.968 7.324 ( -5.068 -2.078 -1.407) 5.656 7.811 ( 10.783 -1.527 1.486) 10.991 9.089 ( -10.297 -5.523 -2.420) 11.933 9.286 ( -0.649 -6.764 1.840) 7.040 9.590 ( -5.424 -5.076 1.139) 7.516 10.814 ( -0.268 0.869 -0.178) 0.927 11.227 ( -4.765 1.700 0.704) 5.108 11.525 ( 0.978 -5.337 -1.570) 5.648 ======================= Grid point 912 (162/168) ======================= q-point: ( 0.36 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.818 ( 1.710 5.552 -0.888) 5.877 3.470 ( 1.356 13.654 -0.815) 13.745 3.944 ( 6.396 4.971 -0.779) 8.137 5.829 ( -2.136 14.356 1.177) 14.562 6.482 ( 0.132 1.021 -1.709) 1.995 6.728 ( 2.331 2.345 5.841) 6.712 6.858 ( 4.061 -0.633 -2.329) 4.724 7.248 ( -2.565 0.657 -1.977) 3.305 7.968 ( 12.089 -7.967 0.639) 14.493 8.892 ( -7.701 -1.449 -1.561) 7.990 9.245 ( 2.102 -3.518 0.954) 4.207 9.446 ( -5.941 -3.685 1.381) 7.126 10.818 ( -0.753 1.631 -0.121) 1.800 11.174 ( -3.279 2.007 0.237) 3.852 11.497 ( 1.297 -4.176 -0.939) 4.473 ======================= Grid point 914 (163/168) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 401 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.862 ( -2.003 3.470 0.000) 4.007 3.552 ( -5.562 9.634 0.000) 11.125 4.026 ( -0.278 0.481 0.000) 0.556 5.886 ( -7.636 13.227 0.000) 15.273 6.485 ( 0.323 -0.560 0.000) 0.646 6.764 ( -0.332 0.574 -0.000) 0.663 6.881 ( 1.331 -2.305 0.000) 2.661 7.235 ( -0.756 1.309 0.000) 1.511 8.039 ( 8.025 -13.899 0.000) 16.050 8.814 ( -1.803 3.123 0.000) 3.606 9.271 ( 2.062 -3.571 0.000) 4.123 9.347 ( -0.776 1.344 0.000) 1.552 10.820 ( -1.100 1.905 0.000) 2.200 11.156 ( -1.499 2.596 0.000) 2.998 11.487 ( 1.907 -3.303 0.000) 3.814 ======================= Grid point 938 (164/168) ======================= q-point: ( 0.21 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( 4.223 7.314 0.000) 8.446 3.269 ( 10.022 17.359 0.000) 20.045 3.663 ( 7.541 13.061 0.000) 15.082 5.741 ( 6.843 11.853 0.000) 13.687 6.465 ( 2.172 3.762 0.000) 4.344 6.632 ( 2.823 4.890 0.000) 5.646 6.675 ( 3.994 6.918 0.000) 7.988 7.370 ( -1.960 -3.395 0.000) 3.920 7.692 ( 1.006 1.743 0.000) 2.013 9.189 ( -4.732 -8.196 0.000) 9.464 9.221 ( -3.690 -6.391 -0.000) 7.380 9.612 ( -3.497 -6.057 0.000) 6.994 10.821 ( 0.458 0.793 0.000) 0.916 11.297 ( -0.476 -0.824 0.000) 0.951 11.471 ( -2.299 -3.982 0.000) 4.599 ======================= Grid point 940 (165/168) ======================= q-point: ( 0.29 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.838 ( 3.064 6.521 -0.407) 7.216 3.568 ( 5.037 15.103 -0.286) 15.923 3.887 ( 6.423 7.081 -0.431) 9.570 5.974 ( 3.833 15.075 0.973) 15.585 6.507 ( -1.005 1.778 -2.696) 3.382 6.717 ( 2.347 3.296 7.343) 8.385 6.779 ( 3.972 0.627 -4.365) 5.935 7.314 ( -3.275 0.831 -1.307) 3.623 7.716 ( 5.518 -7.819 0.929) 9.615 9.019 ( -7.797 -1.429 -1.978) 8.169 9.156 ( 2.429 -5.630 1.614) 6.341 9.491 ( -4.174 -5.024 0.585) 6.558 10.840 ( 0.229 1.558 -0.050) 1.576 11.258 ( -3.603 1.250 0.295) 3.825 11.424 ( 1.357 -4.388 -0.616) 4.634 ======================= Grid point 942 (166/168) ======================= q-point: ( 0.36 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 784 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.923 ( -0.070 4.598 -0.213) 4.603 3.731 ( -1.988 11.773 -0.097) 11.940 4.016 ( 2.753 2.126 -0.341) 3.495 6.147 ( -3.225 16.381 1.317) 16.747 6.476 ( -1.488 -1.432 -2.667) 3.373 6.776 ( 0.697 2.322 5.796) 6.283 6.833 ( 2.317 -0.840 -3.383) 4.186 7.272 ( -2.387 1.351 -1.159) 2.977 7.728 ( 9.117 -15.181 0.610) 17.719 8.912 ( -5.113 3.224 -0.856) 6.105 9.178 ( 4.226 -3.268 0.488) 5.364 9.377 ( -3.152 -3.186 0.507) 4.510 10.855 ( -0.549 1.877 -0.031) 1.956 11.219 ( -2.693 2.425 0.069) 3.625 11.415 ( 2.096 -3.965 -0.259) 4.493 ======================= Grid point 968 (167/168) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 401 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.948 ( 2.327 4.030 0.000) 4.653 3.820 ( 5.456 9.450 0.000) 10.912 3.993 ( 1.940 3.359 0.000) 3.879 6.257 ( 6.919 11.985 0.000) 13.839 6.506 ( -1.141 -1.975 0.000) 2.281 6.786 ( 2.447 4.239 -0.000) 4.894 6.794 ( 0.749 1.297 0.000) 1.498 7.331 ( -0.018 -0.031 0.000) 0.036 7.523 ( -5.712 -9.894 0.000) 11.424 9.013 ( -0.217 -0.376 0.000) 0.434 9.087 ( -0.205 -0.355 0.000) 0.410 9.389 ( -2.833 -4.906 0.000) 5.665 10.870 ( 0.752 1.303 0.000) 1.504 11.272 ( 0.075 0.131 0.000) 0.151 11.358 ( -1.158 -2.006 0.000) 2.317 ======================= Grid point 970 (168/168) ======================= q-point: ( 0.36 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 2.25e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.989 ( -1.041 1.804 0.000) 2.083 3.921 ( -3.868 6.700 0.000) 7.736 4.023 ( 0.845 -1.463 0.000) 1.690 6.414 ( -4.142 7.175 0.000) 8.285 6.447 ( 0.123 -0.213 0.000) 0.246 6.809 ( -0.488 0.845 -0.000) 0.975 6.862 ( -2.058 3.564 0.000) 4.116 7.297 ( -0.872 1.510 0.000) 1.744 7.421 ( 7.444 -12.893 0.000) 14.887 9.001 ( -2.840 4.919 0.000) 5.680 9.106 ( 2.320 -4.019 0.000) 4.641 9.327 ( 0.873 -1.512 0.000) 1.746 10.884 ( -0.488 0.845 0.000) 0.976 11.270 ( -1.542 2.671 0.000) 3.084 11.341 ( 1.874 -3.246 0.000) 3.748 =================== 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 3/23520 10.0 5844.937 5844.937 7312.455 -0.000 -0.000 0.000 3/23520 20.0 2681.327 2681.327 1833.526 0.000 -0.000 0.000 3/23520 30.0 1380.268 1380.268 799.371 -0.000 -0.000 0.000 3/23520 40.0 730.692 730.692 431.802 -0.000 -0.000 0.000 3/23520 50.0 395.825 395.825 239.927 -0.000 -0.000 0.000 3/23520 60.0 231.652 231.652 139.125 -0.000 -0.000 0.000 3/23520 70.0 148.528 148.528 87.946 -0.000 -0.000 0.000 3/23520 80.0 103.319 103.319 60.439 -0.000 -0.000 0.000 3/23520 90.0 76.764 76.764 44.444 -0.000 -0.000 0.000 3/23520 100.0 60.040 60.040 34.449 -0.000 -0.000 0.000 3/23520 110.0 48.861 48.861 27.813 -0.000 -0.000 0.000 3/23520 120.0 41.007 41.007 23.179 -0.000 -0.000 0.000 3/23520 130.0 35.256 35.256 19.805 -0.000 -0.000 0.000 3/23520 140.0 30.898 30.898 17.263 -0.000 -0.000 0.000 3/23520 150.0 27.497 27.497 15.289 -0.000 -0.000 0.000 3/23520 160.0 24.780 24.780 13.720 -0.000 -0.000 0.000 3/23520 170.0 22.562 22.562 12.446 -0.000 -0.000 0.000 3/23520 180.0 20.720 20.720 11.392 -0.000 -0.000 0.000 3/23520 190.0 19.166 19.166 10.508 -0.000 -0.000 0.000 3/23520 200.0 17.839 17.839 9.755 -0.000 -0.000 0.000 3/23520 210.0 16.692 16.692 9.107 -0.000 -0.000 0.000 3/23520 220.0 15.690 15.690 8.543 -0.000 -0.000 0.000 3/23520 230.0 14.808 14.808 8.048 -0.000 -0.000 0.000 3/23520 240.0 14.025 14.025 7.610 -0.000 -0.000 0.000 3/23520 250.0 13.324 13.324 7.219 -0.000 -0.000 0.000 3/23520 260.0 12.694 12.694 6.868 -0.000 -0.000 0.000 3/23520 270.0 12.124 12.124 6.552 -0.000 -0.000 0.000 3/23520 280.0 11.605 11.605 6.265 -0.000 -0.000 0.000 3/23520 290.0 11.131 11.131 6.003 -0.000 -0.000 0.000 3/23520 300.0 10.697 10.697 5.764 -0.000 -0.000 0.000 3/23520 310.0 10.296 10.296 5.543 -0.000 -0.000 0.000 3/23520 320.0 9.926 9.926 5.340 -0.000 -0.000 0.000 3/23520 330.0 9.583 9.583 5.152 -0.000 -0.000 0.000 3/23520 340.0 9.264 9.264 4.977 -0.000 -0.000 0.000 3/23520 350.0 8.966 8.966 4.814 -0.000 -0.000 0.000 3/23520 360.0 8.688 8.688 4.662 -0.000 -0.000 0.000 3/23520 370.0 8.427 8.427 4.520 -0.000 -0.000 0.000 3/23520 380.0 8.182 8.182 4.387 -0.000 -0.000 0.000 3/23520 390.0 7.951 7.951 4.261 -0.000 -0.000 0.000 3/23520 400.0 7.734 7.734 4.143 -0.000 -0.000 0.000 3/23520 410.0 7.528 7.528 4.031 -0.000 -0.000 0.000 3/23520 420.0 7.334 7.334 3.926 -0.000 -0.000 0.000 3/23520 430.0 7.150 7.150 3.826 -0.000 -0.000 0.000 3/23520 440.0 6.975 6.975 3.731 -0.000 -0.000 0.000 3/23520 450.0 6.808 6.808 3.641 -0.000 -0.000 0.000 3/23520 460.0 6.650 6.650 3.555 -0.000 -0.000 0.000 3/23520 470.0 6.499 6.499 3.474 -0.000 -0.000 0.000 3/23520 480.0 6.355 6.355 3.396 -0.000 -0.000 0.000 3/23520 490.0 6.217 6.217 3.322 -0.000 -0.000 0.000 3/23520 500.0 6.086 6.086 3.251 -0.000 -0.000 0.000 3/23520 510.0 5.960 5.960 3.183 -0.000 -0.000 0.000 3/23520 520.0 5.839 5.839 3.118 -0.000 -0.000 0.000 3/23520 530.0 5.723 5.723 3.056 -0.000 -0.000 0.000 3/23520 540.0 5.612 5.612 2.996 -0.000 -0.000 0.000 3/23520 550.0 5.505 5.505 2.938 -0.000 -0.000 0.000 3/23520 560.0 5.402 5.402 2.883 -0.000 -0.000 0.000 3/23520 570.0 5.303 5.303 2.830 -0.000 -0.000 0.000 3/23520 580.0 5.208 5.208 2.779 -0.000 -0.000 0.000 3/23520 590.0 5.116 5.116 2.729 -0.000 -0.000 0.000 3/23520 600.0 5.028 5.028 2.682 -0.000 -0.000 0.000 3/23520 610.0 4.942 4.942 2.636 -0.000 -0.000 0.000 3/23520 620.0 4.860 4.860 2.591 -0.000 -0.000 0.000 3/23520 630.0 4.780 4.780 2.549 -0.000 -0.000 0.000 3/23520 640.0 4.702 4.702 2.507 -0.000 -0.000 0.000 3/23520 650.0 4.628 4.628 2.467 -0.000 -0.000 0.000 3/23520 660.0 4.555 4.555 2.428 -0.000 -0.000 0.000 3/23520 670.0 4.485 4.485 2.391 -0.000 -0.000 0.000 3/23520 680.0 4.417 4.417 2.354 -0.000 -0.000 0.000 3/23520 690.0 4.352 4.352 2.319 -0.000 -0.000 0.000 3/23520 700.0 4.288 4.288 2.285 -0.000 -0.000 0.000 3/23520 710.0 4.226 4.226 2.252 -0.000 -0.000 0.000 3/23520 720.0 4.166 4.166 2.219 -0.000 -0.000 0.000 3/23520 730.0 4.107 4.107 2.188 -0.000 -0.000 0.000 3/23520 740.0 4.050 4.050 2.158 -0.000 -0.000 0.000 3/23520 750.0 3.995 3.995 2.128 -0.000 -0.000 0.000 3/23520 760.0 3.941 3.941 2.099 -0.000 -0.000 0.000 3/23520 770.0 3.889 3.889 2.071 -0.000 -0.000 0.000 3/23520 780.0 3.838 3.838 2.044 -0.000 -0.000 0.000 3/23520 790.0 3.788 3.788 2.018 -0.000 -0.000 0.000 3/23520 800.0 3.740 3.740 1.992 -0.000 -0.000 0.000 3/23520 810.0 3.693 3.693 1.967 -0.000 -0.000 0.000 3/23520 820.0 3.647 3.647 1.942 -0.000 -0.000 0.000 3/23520 830.0 3.602 3.602 1.918 -0.000 -0.000 0.000 3/23520 840.0 3.559 3.559 1.895 -0.000 -0.000 0.000 3/23520 850.0 3.516 3.516 1.872 -0.000 -0.000 0.000 3/23520 860.0 3.474 3.474 1.850 -0.000 -0.000 0.000 3/23520 870.0 3.434 3.434 1.828 -0.000 -0.000 0.000 3/23520 880.0 3.394 3.394 1.807 -0.000 -0.000 0.000 3/23520 890.0 3.355 3.355 1.786 -0.000 -0.000 0.000 3/23520 900.0 3.318 3.318 1.766 -0.000 -0.000 0.000 3/23520 910.0 3.281 3.281 1.746 -0.000 -0.000 0.000 3/23520 920.0 3.244 3.244 1.727 -0.000 -0.000 0.000 3/23520 930.0 3.209 3.209 1.708 -0.000 -0.000 0.000 3/23520 940.0 3.174 3.174 1.690 -0.000 -0.000 0.000 3/23520 950.0 3.140 3.140 1.672 -0.000 -0.000 0.000 3/23520 960.0 3.107 3.107 1.654 -0.000 -0.000 0.000 3/23520 970.0 3.075 3.075 1.637 -0.000 -0.000 0.000 3/23520 980.0 3.043 3.043 1.620 -0.000 -0.000 0.000 3/23520 990.0 3.012 3.012 1.603 -0.000 -0.000 0.000 3/23520 1000.0 2.982 2.982 1.587 -0.000 -0.000 0.000 3/23520 Thermal conductivity related properties were written into "kappa-m14148.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:38:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|