----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:24:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.965973520408594 0.000000000000000 0.000000000000000 b -1.982986760204297 3.434633819410243 0.000000000000000 c 0.000000000000000 0.000000000000000 6.605569190000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.74310351260367 30.974 2 P 0.33333333333333 0.66666666666667 0.25689648739633 30.974 *3 Zn 0.66666666666667 0.33333333333333 0.36256760926124 65.380 4 Zn 0.33333333333333 0.66666666666667 0.63743239073876 65.380 *5 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.965973520408594 0.000000000000000 0.000000000000000 b -1.982986760204297 3.434633819410243 0.000000000000000 c 0.000000000000000 0.000000000000000 6.605569190000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.74310351260367 30.974 > 1 2 P 0.33333333333333 0.66666666666667 0.25689648739633 30.974 > 2 *3 Zn 0.66666666666667 0.33333333333333 0.36256760926124 65.380 > 3 4 Zn 0.33333333333333 0.66666666666667 0.63743239073876 65.380 > 4 *5 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.897920561225781 0.000000000000000 0.000000000000000 b -5.948960280612891 10.303901458230730 0.000000000000000 c 0.000000000000000 0.000000000000000 13.211138380000000 Atomic positions (fractional): *1 P 0.22222222222222 0.11111111111111 0.37155175630184 30.974 > 1 2 P 0.55555555555556 0.11111111111111 0.37155175630184 30.974 > 1 3 P 0.88888888888889 0.11111111111111 0.37155175630184 30.974 > 1 4 P 0.22222222222222 0.44444444444444 0.37155175630184 30.974 > 1 5 P 0.55555555555556 0.44444444444444 0.37155175630184 30.974 > 1 6 P 0.88888888888889 0.44444444444444 0.37155175630184 30.974 > 1 7 P 0.22222222222222 0.77777777777778 0.37155175630184 30.974 > 1 8 P 0.55555555555556 0.77777777777778 0.37155175630184 30.974 > 1 9 P 0.88888888888889 0.77777777777778 0.37155175630184 30.974 > 1 10 P 0.22222222222222 0.11111111111111 0.87155175630184 30.974 > 1 11 P 0.55555555555556 0.11111111111111 0.87155175630184 30.974 > 1 12 P 0.88888888888889 0.11111111111111 0.87155175630184 30.974 > 1 13 P 0.22222222222222 0.44444444444444 0.87155175630184 30.974 > 1 14 P 0.55555555555556 0.44444444444444 0.87155175630184 30.974 > 1 15 P 0.88888888888889 0.44444444444444 0.87155175630184 30.974 > 1 16 P 0.22222222222222 0.77777777777778 0.87155175630184 30.974 > 1 17 P 0.55555555555556 0.77777777777778 0.87155175630184 30.974 > 1 18 P 0.88888888888889 0.77777777777778 0.87155175630184 30.974 > 1 19 P 0.11111111111111 0.22222222222222 0.12844824369816 30.974 > 2 20 P 0.44444444444444 0.22222222222222 0.12844824369816 30.974 > 2 21 P 0.77777777777778 0.22222222222222 0.12844824369816 30.974 > 2 22 P 0.11111111111111 0.55555555555556 0.12844824369816 30.974 > 2 23 P 0.44444444444444 0.55555555555556 0.12844824369816 30.974 > 2 24 P 0.77777777777778 0.55555555555556 0.12844824369816 30.974 > 2 25 P 0.11111111111111 0.88888888888889 0.12844824369816 30.974 > 2 26 P 0.44444444444444 0.88888888888889 0.12844824369816 30.974 > 2 27 P 0.77777777777778 0.88888888888889 0.12844824369816 30.974 > 2 28 P 0.11111111111111 0.22222222222222 0.62844824369816 30.974 > 2 29 P 0.44444444444444 0.22222222222222 0.62844824369816 30.974 > 2 30 P 0.77777777777778 0.22222222222222 0.62844824369816 30.974 > 2 31 P 0.11111111111111 0.55555555555556 0.62844824369816 30.974 > 2 32 P 0.44444444444444 0.55555555555556 0.62844824369816 30.974 > 2 33 P 0.77777777777778 0.55555555555556 0.62844824369816 30.974 > 2 34 P 0.11111111111111 0.88888888888889 0.62844824369816 30.974 > 2 35 P 0.44444444444444 0.88888888888889 0.62844824369816 30.974 > 2 36 P 0.77777777777778 0.88888888888889 0.62844824369816 30.974 > 2 *37 Zn 0.22222222222222 0.11111111111111 0.18128380463062 65.380 > 3 38 Zn 0.55555555555556 0.11111111111111 0.18128380463062 65.380 > 3 39 Zn 0.88888888888889 0.11111111111111 0.18128380463062 65.380 > 3 40 Zn 0.22222222222222 0.44444444444444 0.18128380463062 65.380 > 3 41 Zn 0.55555555555556 0.44444444444444 0.18128380463062 65.380 > 3 42 Zn 0.88888888888889 0.44444444444444 0.18128380463062 65.380 > 3 43 Zn 0.22222222222222 0.77777777777778 0.18128380463062 65.380 > 3 44 Zn 0.55555555555556 0.77777777777778 0.18128380463062 65.380 > 3 45 Zn 0.88888888888889 0.77777777777778 0.18128380463062 65.380 > 3 46 Zn 0.22222222222222 0.11111111111111 0.68128380463062 65.380 > 3 47 Zn 0.55555555555556 0.11111111111111 0.68128380463062 65.380 > 3 48 Zn 0.88888888888889 0.11111111111111 0.68128380463062 65.380 > 3 49 Zn 0.22222222222222 0.44444444444444 0.68128380463062 65.380 > 3 50 Zn 0.55555555555556 0.44444444444444 0.68128380463062 65.380 > 3 51 Zn 0.88888888888889 0.44444444444444 0.68128380463062 65.380 > 3 52 Zn 0.22222222222222 0.77777777777778 0.68128380463062 65.380 > 3 53 Zn 0.55555555555556 0.77777777777778 0.68128380463062 65.380 > 3 54 Zn 0.88888888888889 0.77777777777778 0.68128380463062 65.380 > 3 55 Zn 0.11111111111111 0.22222222222222 0.31871619536938 65.380 > 4 56 Zn 0.44444444444444 0.22222222222222 0.31871619536938 65.380 > 4 57 Zn 0.77777777777778 0.22222222222222 0.31871619536938 65.380 > 4 58 Zn 0.11111111111111 0.55555555555556 0.31871619536938 65.380 > 4 59 Zn 0.44444444444444 0.55555555555556 0.31871619536938 65.380 > 4 60 Zn 0.77777777777778 0.55555555555556 0.31871619536938 65.380 > 4 61 Zn 0.11111111111111 0.88888888888889 0.31871619536938 65.380 > 4 62 Zn 0.44444444444444 0.88888888888889 0.31871619536938 65.380 > 4 63 Zn 0.77777777777778 0.88888888888889 0.31871619536938 65.380 > 4 64 Zn 0.11111111111111 0.22222222222222 0.81871619536938 65.380 > 4 65 Zn 0.44444444444444 0.22222222222222 0.81871619536938 65.380 > 4 66 Zn 0.77777777777778 0.22222222222222 0.81871619536938 65.380 > 4 67 Zn 0.11111111111111 0.55555555555556 0.81871619536938 65.380 > 4 68 Zn 0.44444444444444 0.55555555555556 0.81871619536938 65.380 > 4 69 Zn 0.77777777777778 0.55555555555556 0.81871619536938 65.380 > 4 70 Zn 0.11111111111111 0.88888888888889 0.81871619536938 65.380 > 4 71 Zn 0.44444444444444 0.88888888888889 0.81871619536938 65.380 > 4 72 Zn 0.77777777777778 0.88888888888889 0.81871619536938 65.380 > 4 *73 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 5 74 Yb 0.33333333333333 0.00000000000000 0.00000000000000 173.054 > 5 75 Yb 0.66666666666667 0.00000000000000 0.00000000000000 173.054 > 5 76 Yb 0.00000000000000 0.33333333333333 0.00000000000000 173.054 > 5 77 Yb 0.33333333333333 0.33333333333333 0.00000000000000 173.054 > 5 78 Yb 0.66666666666667 0.33333333333333 0.00000000000000 173.054 > 5 79 Yb 0.00000000000000 0.66666666666667 0.00000000000000 173.054 > 5 80 Yb 0.33333333333333 0.66666666666667 0.00000000000000 173.054 > 5 81 Yb 0.66666666666667 0.66666666666667 0.00000000000000 173.054 > 5 82 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 5 83 Yb 0.33333333333333 0.00000000000000 0.50000000000000 173.054 > 5 84 Yb 0.66666666666667 0.00000000000000 0.50000000000000 173.054 > 5 85 Yb 0.00000000000000 0.33333333333333 0.50000000000000 173.054 > 5 86 Yb 0.33333333333333 0.33333333333333 0.50000000000000 173.054 > 5 87 Yb 0.66666666666667 0.33333333333333 0.50000000000000 173.054 > 5 88 Yb 0.00000000000000 0.66666666666667 0.50000000000000 173.054 > 5 89 Yb 0.33333333333333 0.66666666666667 0.50000000000000 173.054 > 5 90 Yb 0.66666666666667 0.66666666666667 0.50000000000000 173.054 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.1732652 -0.0000000 0.0000000 0.0000000 14.1732652 0.0000000 0.0000000 0.0000000 11.9887597 -------------------------- Born effective charges -------------------------- 1 P -3.2362633 0.0000000 0.0000000 0.0000000 -3.2362633 0.0000000 0.0000000 0.0000000 -3.3433113 2 P -3.2362633 0.0000000 0.0000000 0.0000000 -3.2362633 0.0000000 0.0000000 0.0000000 -3.3433113 3 Zn 1.9097140 -0.0000000 0.0000000 0.0000000 1.9097140 0.0000000 0.0000000 0.0000000 1.6696270 4 Zn 1.9097140 -0.0000000 0.0000000 0.0000000 1.9097140 0.0000000 0.0000000 0.0000000 1.6696270 5 Yb 2.6530986 -0.0000000 0.0000000 0.0000000 2.6530986 0.0000000 0.0000000 0.0000000 3.3473686 ---------------------------------------------------------------------------- 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: 172 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: 0.113 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.119 --------------------------------- 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: 172 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 23:24:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:24:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.965973520408594 0.000000000000000 0.000000000000000 b -1.982986760204297 3.434633819410243 0.000000000000000 c 0.000000000000000 0.000000000000000 6.605569190000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.74310351260367 30.974 2 P 0.33333333333333 0.66666666666667 0.25689648739633 30.974 3 Zn 0.66666666666667 0.33333333333333 0.36256760926124 65.380 4 Zn 0.33333333333333 0.66666666666667 0.63743239073876 65.380 5 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.897920561225781 0.000000000000000 0.000000000000000 b -5.948960280612891 10.303901458230730 0.000000000000000 c 0.000000000000000 0.000000000000000 13.211138380000000 Atomic positions (fractional): 1 P 0.22222222222222 0.11111111111111 0.37155175630184 30.974 > 1 2 P 0.55555555555556 0.11111111111111 0.37155175630184 30.974 > 1 3 P 0.88888888888889 0.11111111111111 0.37155175630184 30.974 > 1 4 P 0.22222222222222 0.44444444444444 0.37155175630184 30.974 > 1 5 P 0.55555555555556 0.44444444444444 0.37155175630184 30.974 > 1 6 P 0.88888888888889 0.44444444444444 0.37155175630184 30.974 > 1 7 P 0.22222222222222 0.77777777777778 0.37155175630184 30.974 > 1 8 P 0.55555555555556 0.77777777777778 0.37155175630184 30.974 > 1 9 P 0.88888888888889 0.77777777777778 0.37155175630184 30.974 > 1 10 P 0.22222222222222 0.11111111111111 0.87155175630184 30.974 > 1 11 P 0.55555555555556 0.11111111111111 0.87155175630184 30.974 > 1 12 P 0.88888888888889 0.11111111111111 0.87155175630184 30.974 > 1 13 P 0.22222222222222 0.44444444444444 0.87155175630184 30.974 > 1 14 P 0.55555555555556 0.44444444444444 0.87155175630184 30.974 > 1 15 P 0.88888888888889 0.44444444444444 0.87155175630184 30.974 > 1 16 P 0.22222222222222 0.77777777777778 0.87155175630184 30.974 > 1 17 P 0.55555555555556 0.77777777777778 0.87155175630184 30.974 > 1 18 P 0.88888888888889 0.77777777777778 0.87155175630184 30.974 > 1 19 P 0.11111111111111 0.22222222222222 0.12844824369816 30.974 > 19 20 P 0.44444444444444 0.22222222222222 0.12844824369816 30.974 > 19 21 P 0.77777777777778 0.22222222222222 0.12844824369816 30.974 > 19 22 P 0.11111111111111 0.55555555555556 0.12844824369816 30.974 > 19 23 P 0.44444444444444 0.55555555555556 0.12844824369816 30.974 > 19 24 P 0.77777777777778 0.55555555555556 0.12844824369816 30.974 > 19 25 P 0.11111111111111 0.88888888888889 0.12844824369816 30.974 > 19 26 P 0.44444444444444 0.88888888888889 0.12844824369816 30.974 > 19 27 P 0.77777777777778 0.88888888888889 0.12844824369816 30.974 > 19 28 P 0.11111111111111 0.22222222222222 0.62844824369816 30.974 > 19 29 P 0.44444444444444 0.22222222222222 0.62844824369816 30.974 > 19 30 P 0.77777777777778 0.22222222222222 0.62844824369816 30.974 > 19 31 P 0.11111111111111 0.55555555555556 0.62844824369816 30.974 > 19 32 P 0.44444444444444 0.55555555555556 0.62844824369816 30.974 > 19 33 P 0.77777777777778 0.55555555555556 0.62844824369816 30.974 > 19 34 P 0.11111111111111 0.88888888888889 0.62844824369816 30.974 > 19 35 P 0.44444444444444 0.88888888888889 0.62844824369816 30.974 > 19 36 P 0.77777777777778 0.88888888888889 0.62844824369816 30.974 > 19 37 Zn 0.22222222222222 0.11111111111111 0.18128380463062 65.380 > 37 38 Zn 0.55555555555556 0.11111111111111 0.18128380463062 65.380 > 37 39 Zn 0.88888888888889 0.11111111111111 0.18128380463062 65.380 > 37 40 Zn 0.22222222222222 0.44444444444444 0.18128380463062 65.380 > 37 41 Zn 0.55555555555556 0.44444444444444 0.18128380463062 65.380 > 37 42 Zn 0.88888888888889 0.44444444444444 0.18128380463062 65.380 > 37 43 Zn 0.22222222222222 0.77777777777778 0.18128380463062 65.380 > 37 44 Zn 0.55555555555556 0.77777777777778 0.18128380463062 65.380 > 37 45 Zn 0.88888888888889 0.77777777777778 0.18128380463062 65.380 > 37 46 Zn 0.22222222222222 0.11111111111111 0.68128380463062 65.380 > 37 47 Zn 0.55555555555556 0.11111111111111 0.68128380463062 65.380 > 37 48 Zn 0.88888888888889 0.11111111111111 0.68128380463062 65.380 > 37 49 Zn 0.22222222222222 0.44444444444444 0.68128380463062 65.380 > 37 50 Zn 0.55555555555556 0.44444444444444 0.68128380463062 65.380 > 37 51 Zn 0.88888888888889 0.44444444444444 0.68128380463062 65.380 > 37 52 Zn 0.22222222222222 0.77777777777778 0.68128380463062 65.380 > 37 53 Zn 0.55555555555556 0.77777777777778 0.68128380463062 65.380 > 37 54 Zn 0.88888888888889 0.77777777777778 0.68128380463062 65.380 > 37 55 Zn 0.11111111111111 0.22222222222222 0.31871619536938 65.380 > 55 56 Zn 0.44444444444444 0.22222222222222 0.31871619536938 65.380 > 55 57 Zn 0.77777777777778 0.22222222222222 0.31871619536938 65.380 > 55 58 Zn 0.11111111111111 0.55555555555556 0.31871619536938 65.380 > 55 59 Zn 0.44444444444444 0.55555555555556 0.31871619536938 65.380 > 55 60 Zn 0.77777777777778 0.55555555555556 0.31871619536938 65.380 > 55 61 Zn 0.11111111111111 0.88888888888889 0.31871619536938 65.380 > 55 62 Zn 0.44444444444444 0.88888888888889 0.31871619536938 65.380 > 55 63 Zn 0.77777777777778 0.88888888888889 0.31871619536938 65.380 > 55 64 Zn 0.11111111111111 0.22222222222222 0.81871619536938 65.380 > 55 65 Zn 0.44444444444444 0.22222222222222 0.81871619536938 65.380 > 55 66 Zn 0.77777777777778 0.22222222222222 0.81871619536938 65.380 > 55 67 Zn 0.11111111111111 0.55555555555556 0.81871619536938 65.380 > 55 68 Zn 0.44444444444444 0.55555555555556 0.81871619536938 65.380 > 55 69 Zn 0.77777777777778 0.55555555555556 0.81871619536938 65.380 > 55 70 Zn 0.11111111111111 0.88888888888889 0.81871619536938 65.380 > 55 71 Zn 0.44444444444444 0.88888888888889 0.81871619536938 65.380 > 55 72 Zn 0.77777777777778 0.88888888888889 0.81871619536938 65.380 > 55 73 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 73 74 Yb 0.33333333333333 0.00000000000000 0.00000000000000 173.054 > 73 75 Yb 0.66666666666667 0.00000000000000 0.00000000000000 173.054 > 73 76 Yb 0.00000000000000 0.33333333333333 0.00000000000000 173.054 > 73 77 Yb 0.33333333333333 0.33333333333333 0.00000000000000 173.054 > 73 78 Yb 0.66666666666667 0.33333333333333 0.00000000000000 173.054 > 73 79 Yb 0.00000000000000 0.66666666666667 0.00000000000000 173.054 > 73 80 Yb 0.33333333333333 0.66666666666667 0.00000000000000 173.054 > 73 81 Yb 0.66666666666667 0.66666666666667 0.00000000000000 173.054 > 73 82 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 73 83 Yb 0.33333333333333 0.00000000000000 0.50000000000000 173.054 > 73 84 Yb 0.66666666666667 0.00000000000000 0.50000000000000 173.054 > 73 85 Yb 0.00000000000000 0.33333333333333 0.50000000000000 173.054 > 73 86 Yb 0.33333333333333 0.33333333333333 0.50000000000000 173.054 > 73 87 Yb 0.66666666666667 0.33333333333333 0.50000000000000 173.054 > 73 88 Yb 0.00000000000000 0.66666666666667 0.50000000000000 173.054 > 73 89 Yb 0.33333333333333 0.66666666666667 0.50000000000000 173.054 > 73 90 Yb 0.66666666666667 0.66666666666667 0.50000000000000 173.054 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.1732652 -0.0000000 0.0000000 0.0000000 14.1732652 0.0000000 0.0000000 0.0000000 11.9887597 -------------------------- Born effective charges -------------------------- 1 P -3.2362633 0.0000000 0.0000000 0.0000000 -3.2362633 0.0000000 0.0000000 0.0000000 -3.3433113 2 P -3.2362633 0.0000000 0.0000000 0.0000000 -3.2362633 0.0000000 0.0000000 0.0000000 -3.3433113 3 Zn 1.9097140 -0.0000000 0.0000000 0.0000000 1.9097140 0.0000000 0.0000000 0.0000000 1.6696270 4 Zn 1.9097140 -0.0000000 0.0000000 0.0000000 1.9097140 0.0000000 0.0000000 0.0000000 1.6696270 5 Yb 2.6530986 -0.0000000 0.0000000 0.0000000 2.6530986 0.0000000 0.0000000 0.0000000 3.3473686 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) 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 23:24:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:24:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.965973520408594 0.000000000000000 0.000000000000000 b -1.982986760204297 3.434633819410243 0.000000000000000 c 0.000000000000000 0.000000000000000 6.605569190000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.74310351260367 30.974 2 P 0.33333333333333 0.66666666666667 0.25689648739633 30.974 3 Zn 0.66666666666667 0.33333333333333 0.36256760926124 65.380 4 Zn 0.33333333333333 0.66666666666667 0.63743239073876 65.380 5 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.897920561225781 0.000000000000000 0.000000000000000 b -5.948960280612891 10.303901458230730 0.000000000000000 c 0.000000000000000 0.000000000000000 13.211138380000000 Atomic positions (fractional): 1 P 0.22222222222222 0.11111111111111 0.37155175630184 30.974 > 1 2 P 0.55555555555556 0.11111111111111 0.37155175630184 30.974 > 1 3 P 0.88888888888889 0.11111111111111 0.37155175630184 30.974 > 1 4 P 0.22222222222222 0.44444444444444 0.37155175630184 30.974 > 1 5 P 0.55555555555556 0.44444444444444 0.37155175630184 30.974 > 1 6 P 0.88888888888889 0.44444444444444 0.37155175630184 30.974 > 1 7 P 0.22222222222222 0.77777777777778 0.37155175630184 30.974 > 1 8 P 0.55555555555556 0.77777777777778 0.37155175630184 30.974 > 1 9 P 0.88888888888889 0.77777777777778 0.37155175630184 30.974 > 1 10 P 0.22222222222222 0.11111111111111 0.87155175630184 30.974 > 1 11 P 0.55555555555556 0.11111111111111 0.87155175630184 30.974 > 1 12 P 0.88888888888889 0.11111111111111 0.87155175630184 30.974 > 1 13 P 0.22222222222222 0.44444444444444 0.87155175630184 30.974 > 1 14 P 0.55555555555556 0.44444444444444 0.87155175630184 30.974 > 1 15 P 0.88888888888889 0.44444444444444 0.87155175630184 30.974 > 1 16 P 0.22222222222222 0.77777777777778 0.87155175630184 30.974 > 1 17 P 0.55555555555556 0.77777777777778 0.87155175630184 30.974 > 1 18 P 0.88888888888889 0.77777777777778 0.87155175630184 30.974 > 1 19 P 0.11111111111111 0.22222222222222 0.12844824369816 30.974 > 19 20 P 0.44444444444444 0.22222222222222 0.12844824369816 30.974 > 19 21 P 0.77777777777778 0.22222222222222 0.12844824369816 30.974 > 19 22 P 0.11111111111111 0.55555555555556 0.12844824369816 30.974 > 19 23 P 0.44444444444444 0.55555555555556 0.12844824369816 30.974 > 19 24 P 0.77777777777778 0.55555555555556 0.12844824369816 30.974 > 19 25 P 0.11111111111111 0.88888888888889 0.12844824369816 30.974 > 19 26 P 0.44444444444444 0.88888888888889 0.12844824369816 30.974 > 19 27 P 0.77777777777778 0.88888888888889 0.12844824369816 30.974 > 19 28 P 0.11111111111111 0.22222222222222 0.62844824369816 30.974 > 19 29 P 0.44444444444444 0.22222222222222 0.62844824369816 30.974 > 19 30 P 0.77777777777778 0.22222222222222 0.62844824369816 30.974 > 19 31 P 0.11111111111111 0.55555555555556 0.62844824369816 30.974 > 19 32 P 0.44444444444444 0.55555555555556 0.62844824369816 30.974 > 19 33 P 0.77777777777778 0.55555555555556 0.62844824369816 30.974 > 19 34 P 0.11111111111111 0.88888888888889 0.62844824369816 30.974 > 19 35 P 0.44444444444444 0.88888888888889 0.62844824369816 30.974 > 19 36 P 0.77777777777778 0.88888888888889 0.62844824369816 30.974 > 19 37 Zn 0.22222222222222 0.11111111111111 0.18128380463062 65.380 > 37 38 Zn 0.55555555555556 0.11111111111111 0.18128380463062 65.380 > 37 39 Zn 0.88888888888889 0.11111111111111 0.18128380463062 65.380 > 37 40 Zn 0.22222222222222 0.44444444444444 0.18128380463062 65.380 > 37 41 Zn 0.55555555555556 0.44444444444444 0.18128380463062 65.380 > 37 42 Zn 0.88888888888889 0.44444444444444 0.18128380463062 65.380 > 37 43 Zn 0.22222222222222 0.77777777777778 0.18128380463062 65.380 > 37 44 Zn 0.55555555555556 0.77777777777778 0.18128380463062 65.380 > 37 45 Zn 0.88888888888889 0.77777777777778 0.18128380463062 65.380 > 37 46 Zn 0.22222222222222 0.11111111111111 0.68128380463062 65.380 > 37 47 Zn 0.55555555555556 0.11111111111111 0.68128380463062 65.380 > 37 48 Zn 0.88888888888889 0.11111111111111 0.68128380463062 65.380 > 37 49 Zn 0.22222222222222 0.44444444444444 0.68128380463062 65.380 > 37 50 Zn 0.55555555555556 0.44444444444444 0.68128380463062 65.380 > 37 51 Zn 0.88888888888889 0.44444444444444 0.68128380463062 65.380 > 37 52 Zn 0.22222222222222 0.77777777777778 0.68128380463062 65.380 > 37 53 Zn 0.55555555555556 0.77777777777778 0.68128380463062 65.380 > 37 54 Zn 0.88888888888889 0.77777777777778 0.68128380463062 65.380 > 37 55 Zn 0.11111111111111 0.22222222222222 0.31871619536938 65.380 > 55 56 Zn 0.44444444444444 0.22222222222222 0.31871619536938 65.380 > 55 57 Zn 0.77777777777778 0.22222222222222 0.31871619536938 65.380 > 55 58 Zn 0.11111111111111 0.55555555555556 0.31871619536938 65.380 > 55 59 Zn 0.44444444444444 0.55555555555556 0.31871619536938 65.380 > 55 60 Zn 0.77777777777778 0.55555555555556 0.31871619536938 65.380 > 55 61 Zn 0.11111111111111 0.88888888888889 0.31871619536938 65.380 > 55 62 Zn 0.44444444444444 0.88888888888889 0.31871619536938 65.380 > 55 63 Zn 0.77777777777778 0.88888888888889 0.31871619536938 65.380 > 55 64 Zn 0.11111111111111 0.22222222222222 0.81871619536938 65.380 > 55 65 Zn 0.44444444444444 0.22222222222222 0.81871619536938 65.380 > 55 66 Zn 0.77777777777778 0.22222222222222 0.81871619536938 65.380 > 55 67 Zn 0.11111111111111 0.55555555555556 0.81871619536938 65.380 > 55 68 Zn 0.44444444444444 0.55555555555556 0.81871619536938 65.380 > 55 69 Zn 0.77777777777778 0.55555555555556 0.81871619536938 65.380 > 55 70 Zn 0.11111111111111 0.88888888888889 0.81871619536938 65.380 > 55 71 Zn 0.44444444444444 0.88888888888889 0.81871619536938 65.380 > 55 72 Zn 0.77777777777778 0.88888888888889 0.81871619536938 65.380 > 55 73 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 73 74 Yb 0.33333333333333 0.00000000000000 0.00000000000000 173.054 > 73 75 Yb 0.66666666666667 0.00000000000000 0.00000000000000 173.054 > 73 76 Yb 0.00000000000000 0.33333333333333 0.00000000000000 173.054 > 73 77 Yb 0.33333333333333 0.33333333333333 0.00000000000000 173.054 > 73 78 Yb 0.66666666666667 0.33333333333333 0.00000000000000 173.054 > 73 79 Yb 0.00000000000000 0.66666666666667 0.00000000000000 173.054 > 73 80 Yb 0.33333333333333 0.66666666666667 0.00000000000000 173.054 > 73 81 Yb 0.66666666666667 0.66666666666667 0.00000000000000 173.054 > 73 82 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 73 83 Yb 0.33333333333333 0.00000000000000 0.50000000000000 173.054 > 73 84 Yb 0.66666666666667 0.00000000000000 0.50000000000000 173.054 > 73 85 Yb 0.00000000000000 0.33333333333333 0.50000000000000 173.054 > 73 86 Yb 0.33333333333333 0.33333333333333 0.50000000000000 173.054 > 73 87 Yb 0.66666666666667 0.33333333333333 0.50000000000000 173.054 > 73 88 Yb 0.00000000000000 0.66666666666667 0.50000000000000 173.054 > 73 89 Yb 0.33333333333333 0.66666666666667 0.50000000000000 173.054 > 73 90 Yb 0.66666666666667 0.66666666666667 0.50000000000000 173.054 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.1732652 -0.0000000 0.0000000 0.0000000 14.1732652 0.0000000 0.0000000 0.0000000 11.9887597 -------------------------- Born effective charges -------------------------- 1 P -3.2362633 0.0000000 0.0000000 0.0000000 -3.2362633 0.0000000 0.0000000 0.0000000 -3.3433113 2 P -3.2362633 0.0000000 0.0000000 0.0000000 -3.2362633 0.0000000 0.0000000 0.0000000 -3.3433113 3 Zn 1.9097140 -0.0000000 0.0000000 0.0000000 1.9097140 0.0000000 0.0000000 0.0000000 1.6696270 4 Zn 1.9097140 -0.0000000 0.0000000 0.0000000 1.9097140 0.0000000 0.0000000 0.0000000 1.6696270 5 Yb 2.6530986 -0.0000000 0.0000000 0.0000000 2.6530986 0.0000000 0.0000000 0.0000000 3.3473686 ---------------------------------------------------------------------------- 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 ... [ 15 15 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: 0.93, Number of G-points: 313, Lambda: 0.35 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/192) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 3.175 ( 0.000 0.000 0.000) 0.000 3.175 ( 0.000 0.000 0.000) 0.000 4.076 ( 0.000 0.000 0.000) 0.000 4.340 ( 0.000 0.000 0.000) 0.000 6.493 ( 0.000 0.000 0.000) 0.000 8.659 ( 0.000 0.000 0.000) 0.000 8.659 ( 0.000 0.000 0.000) 0.000 9.017 ( 0.000 0.000 0.000) 0.000 9.083 ( 0.000 0.000 0.000) 0.000 9.083 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/192) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 22.020 12.713 3.976) 25.736 0.501 ( 21.987 12.694 5.049) 25.885 0.933 ( 40.684 23.489 -4.378) 47.181 2.816 ( 2.669 1.541 -1.999) 3.673 2.907 ( 9.954 5.747 1.911) 11.652 3.175 ( -0.048 -0.028 0.515) 0.518 3.270 ( 2.440 1.409 -1.769) 3.326 4.061 ( -1.284 -0.741 -0.020) 1.483 4.313 ( -2.298 -1.327 -0.306) 2.671 6.522 ( 2.683 1.549 0.112) 3.100 8.676 ( 1.533 0.885 0.317) 1.799 8.994 ( -1.995 -1.152 0.132) 2.307 9.091 ( 0.675 0.390 -0.141) 0.792 9.138 ( 4.758 2.747 0.359) 5.506 10.156 ( -0.503 -0.291 -0.143) 0.598 ======================= Grid point 2 (3/192) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 20.399 11.778 5.044) 24.089 0.982 ( 21.377 12.342 4.785) 25.144 1.795 ( 35.344 20.406 -3.652) 40.975 2.901 ( 4.727 2.729 -4.065) 6.806 3.165 ( 11.276 6.510 4.088) 13.647 3.174 ( 0.087 0.050 1.580) 1.584 3.361 ( 5.861 3.384 -3.896) 7.809 4.019 ( -2.472 -1.427 -0.139) 2.858 4.256 ( -1.928 -1.113 -0.716) 2.339 6.619 ( 6.115 3.531 0.376) 7.071 8.726 ( 2.963 1.711 0.639) 3.481 8.930 ( -3.648 -2.106 0.234) 4.219 9.112 ( 1.233 0.712 -0.409) 1.482 9.285 ( 8.038 4.641 0.499) 9.295 10.142 ( -0.636 -0.367 -0.355) 0.815 ======================= Grid point 3 (4/192) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 17.773 10.261 5.136) 21.156 1.442 ( 19.453 11.231 5.730) 23.182 2.456 ( 21.949 12.672 -1.681) 25.400 3.008 ( 3.923 2.265 -7.206) 8.512 3.192 ( 2.169 1.252 4.270) 4.950 3.350 ( 3.723 2.150 0.692) 4.355 3.545 ( 11.777 6.799 -1.309) 13.662 3.955 ( -2.900 -1.674 -0.316) 3.363 4.275 ( 4.366 2.521 -1.155) 5.172 6.799 ( 9.848 5.686 0.681) 11.392 8.806 ( 4.059 2.343 1.009) 4.794 8.834 ( -4.839 -2.794 0.060) 5.588 9.145 ( 1.652 0.954 -0.882) 2.102 9.481 ( 8.996 5.194 0.691) 10.410 10.132 ( -0.096 -0.056 -0.725) 0.733 ======================= Grid point 4 (5/192) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 14.391 8.309 5.367) 17.463 1.846 ( 16.419 9.480 6.601) 20.075 2.751 ( 5.509 3.181 2.697) 6.910 3.041 ( -0.715 -0.413 -7.392) 7.438 3.297 ( 6.729 3.885 4.220) 8.842 3.319 ( -4.888 -2.822 -5.635) 7.975 3.790 ( 0.611 0.353 1.392) 1.560 4.024 ( 16.756 9.674 -0.046) 19.349 4.434 ( 8.652 4.995 -1.474) 10.098 7.052 ( 12.507 7.221 0.836) 14.466 8.716 ( -5.660 -3.268 -0.294) 6.542 8.904 ( 4.568 2.637 1.463) 5.474 9.185 ( 1.872 1.081 -1.519) 2.642 9.671 ( 7.600 4.388 1.042) 8.837 10.143 ( 1.188 0.686 -1.269) 1.869 ======================= Grid point 5 (6/192) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( 10.786 6.228 5.533) 13.629 2.171 ( 12.470 7.200 6.955) 15.991 2.778 ( -1.693 -0.977 6.718) 6.997 3.000 ( -2.659 -1.535 -6.106) 6.834 3.193 ( -5.565 -3.213 -9.502) 11.471 3.458 ( 7.128 4.116 2.655) 8.649 3.716 ( -4.470 -2.581 1.049) 5.267 4.471 ( 18.559 10.715 0.805) 21.445 4.626 ( 8.637 4.987 -1.634) 10.106 7.343 ( 13.027 7.521 0.836) 15.066 8.582 ( -6.220 -3.591 -0.647) 7.211 9.005 ( 4.358 2.516 1.902) 5.380 9.226 ( 1.693 0.978 -2.096) 2.867 9.812 ( 4.942 2.853 1.292) 5.851 10.186 ( 2.426 1.401 -1.632) 3.242 ======================= Grid point 6 (7/192) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( 7.204 4.159 4.954) 9.682 2.396 ( 7.413 4.280 5.616) 10.238 2.727 ( -1.973 -1.139 7.588) 7.923 2.932 ( -3.112 -1.796 -4.962) 6.126 3.083 ( -4.206 -2.428 -9.726) 10.871 3.599 ( 5.154 2.975 1.555) 6.151 3.621 ( -3.673 -2.120 0.816) 4.319 4.721 ( 5.233 3.022 -0.850) 6.103 4.886 ( 12.382 7.149 0.292) 14.301 7.619 ( 11.193 6.462 0.753) 12.946 8.440 ( -6.322 -3.650 -0.801) 7.344 9.093 ( 3.349 1.934 1.983) 4.346 9.257 ( 1.018 0.588 -2.187) 2.482 9.896 ( 2.731 1.576 1.020) 3.314 10.241 ( 2.200 1.270 -1.328) 2.867 ======================= Grid point 7 (8/192) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( 2.801 1.617 2.294) 3.965 2.497 ( 1.801 1.040 1.859) 2.789 2.710 ( 0.234 0.135 4.280) 4.289 2.875 ( -1.599 -0.923 -2.238) 2.901 3.011 ( -1.869 -1.079 -4.752) 5.219 3.562 ( -1.417 -0.818 0.293) 1.663 3.679 ( 1.869 1.079 0.520) 2.219 4.793 ( 1.533 0.885 -0.457) 1.829 5.080 ( 4.468 2.580 0.254) 5.165 7.818 ( 5.592 3.229 0.422) 6.471 8.317 ( -3.842 -2.218 -0.475) 4.461 9.148 ( 1.352 0.781 1.009) 1.859 9.271 ( 0.246 0.142 -1.094) 1.130 9.937 ( 0.931 0.538 0.374) 1.138 10.275 ( 0.813 0.469 -0.500) 1.063 ======================= Grid point 16 (9/192) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 11.215 19.425 0.000) 22.430 0.940 ( 13.845 23.981 0.000) 27.691 1.565 ( 21.091 36.531 0.000) 42.182 2.897 ( 3.593 6.223 0.000) 7.186 3.071 ( 5.260 9.110 0.000) 10.520 3.185 ( 1.179 2.043 0.000) 2.359 3.321 ( 2.356 4.081 0.000) 4.713 4.033 ( -1.253 -2.170 0.000) 2.505 4.269 ( -1.528 -2.647 0.000) 3.057 6.585 ( 2.939 5.091 0.000) 5.878 8.714 ( 1.692 2.931 0.000) 3.384 8.951 ( -1.891 -3.275 0.000) 3.782 9.104 ( 0.690 1.196 0.000) 1.381 9.240 ( 4.163 7.211 0.000) 8.326 10.144 ( -0.473 -0.820 0.000) 0.947 ======================= Grid point 17 (10/192) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 16.227 13.854 2.673) 21.503 1.392 ( 12.751 22.478 3.129) 26.032 2.231 ( 21.683 21.922 -1.616) 30.876 3.033 ( 1.338 10.137 -5.103) 11.427 3.156 ( 3.438 -0.580 3.915) 5.243 3.304 ( 4.664 5.572 1.657) 7.453 3.448 ( 7.321 6.381 -2.007) 9.917 3.979 ( -2.267 -2.595 -0.137) 3.448 4.244 ( 1.131 0.552 -0.542) 1.370 6.724 ( 6.452 7.251 0.314) 9.711 8.786 ( 2.626 4.248 0.472) 5.017 8.870 ( -3.363 -3.976 0.079) 5.208 9.136 ( 1.296 1.932 -0.387) 2.359 9.405 ( 6.709 7.203 0.347) 9.849 10.129 ( -0.216 -0.899 -0.314) 0.976 ======================= Grid point 18 (11/192) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 15.959 10.240 4.037) 19.386 1.794 ( 10.455 19.675 4.716) 22.774 2.653 ( 11.155 7.296 0.051) 13.329 3.069 ( -2.230 1.229 -5.532) 6.090 3.269 ( 3.785 7.589 4.796) 9.742 3.356 ( -1.045 -0.860 -3.910) 4.137 3.716 ( 12.107 9.567 1.036) 15.465 3.932 ( 1.451 0.798 -0.375) 1.698 4.342 ( 7.087 4.342 -1.011) 8.373 6.940 ( 9.801 8.659 0.596) 13.091 8.763 ( -4.431 -4.478 -0.106) 6.300 8.880 ( 3.071 5.159 0.958) 6.080 9.181 ( 1.192 2.788 -0.979) 3.186 9.590 ( 7.361 5.710 0.722) 9.344 10.126 ( 0.877 -0.441 -0.804) 1.269 ======================= Grid point 19 (12/192) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 13.265 7.690 4.914) 16.101 2.120 ( 7.915 15.449 5.487) 18.205 2.781 ( 1.207 0.452 4.462) 4.645 3.024 ( -2.303 -1.768 -5.851) 6.532 3.260 ( -4.832 -2.031 -4.896) 7.172 3.436 ( 3.723 9.527 1.107) 10.288 3.758 ( -3.565 -2.781 0.921) 4.615 4.257 ( 19.422 12.978 0.553) 23.365 4.524 ( 8.632 4.208 -1.381) 9.702 7.209 ( 11.821 8.630 0.720) 14.654 8.637 ( -5.161 -4.904 -0.433) 7.132 8.984 ( 2.978 5.454 1.482) 6.388 9.227 ( 0.783 3.173 -1.645) 3.659 9.748 ( 5.937 3.487 1.120) 6.976 10.154 ( 2.399 0.619 -1.341) 2.817 ======================= Grid point 20 (13/192) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( 9.499 5.868 5.305) 12.362 2.353 ( 5.142 9.547 4.744) 11.836 2.755 ( -2.454 -1.135 7.451) 7.927 2.969 ( -2.335 -1.052 -6.083) 6.600 3.160 ( -5.730 0.180 -7.561) 9.489 3.585 ( 3.052 8.253 1.431) 8.914 3.663 ( -3.915 -2.504 0.746) 4.707 4.635 ( 10.186 5.483 0.100) 11.569 4.725 ( 12.795 5.447 -0.721) 13.925 7.489 ( 11.812 7.256 0.726) 13.881 8.497 ( -5.544 -5.255 -0.694) 7.670 9.081 ( 2.280 5.077 1.840) 5.861 9.266 ( 0.151 2.919 -2.062) 3.577 9.854 ( 3.881 1.508 1.123) 4.312 10.212 ( 2.859 1.504 -1.402) 3.522 ======================= Grid point 21 (14/192) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( 5.265 4.526 4.541) 8.296 2.469 ( 1.866 2.175 1.536) 3.251 2.712 ( -1.248 -0.648 5.499) 5.676 2.939 ( -2.248 3.455 -1.964) 4.566 3.073 ( -5.505 1.366 -7.068) 9.062 3.579 ( -2.280 -2.125 0.667) 3.188 3.699 ( 0.554 6.982 0.605) 7.030 4.759 ( 3.543 1.042 -0.662) 3.751 4.980 ( 9.864 2.238 0.312) 10.119 7.729 ( 9.160 4.737 0.609) 10.331 8.355 ( -4.825 -5.030 -0.676) 7.003 9.153 ( 0.862 4.051 1.552) 4.423 9.287 ( -0.621 2.379 -1.708) 2.993 9.913 ( 2.237 0.127 0.649) 2.332 10.266 ( 1.541 1.530 -0.846) 2.330 ======================= Grid point 22 (15/192) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( -1.457 2.523 0.000) 2.913 2.484 ( 1.042 -1.804 -0.000) 2.083 2.698 ( 0.498 -0.862 0.000) 0.995 2.950 ( -4.296 7.440 -0.000) 8.591 3.020 ( -1.159 2.007 -0.000) 2.317 3.548 ( 0.350 -0.607 0.000) 0.701 3.738 ( -2.806 4.860 -0.000) 5.612 4.793 ( 0.465 -0.806 0.000) 0.930 5.075 ( 1.767 -3.061 0.000) 3.534 7.844 ( 0.372 -0.644 -0.000) 0.744 8.276 ( 1.029 -1.783 0.000) 2.059 9.181 ( -1.473 2.551 0.000) 2.946 9.293 ( -1.174 2.033 0.000) 2.347 9.932 ( 0.579 -1.003 -0.000) 1.158 10.287 ( -0.443 0.767 0.000) 0.886 ======================= Grid point 33 (16/192) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 9.512 16.475 0.000) 19.024 1.812 ( 11.605 20.101 0.000) 23.210 2.581 ( 7.779 13.474 0.000) 15.558 3.105 ( -1.275 -2.208 0.000) 2.550 3.284 ( 6.480 11.224 0.000) 12.961 3.350 ( -0.322 -0.558 0.000) 0.644 3.651 ( 8.235 14.264 0.000) 16.471 3.929 ( -0.881 -1.527 0.000) 1.763 4.300 ( 3.095 5.360 0.000) 6.189 6.898 ( 6.117 10.595 0.000) 12.234 8.779 ( -3.129 -5.419 0.000) 6.257 8.883 ( 3.249 5.628 0.000) 6.499 9.187 ( 1.772 3.069 0.000) 3.544 9.552 ( 4.471 7.744 0.000) 8.942 10.114 ( -0.189 -0.327 0.000) 0.378 ======================= Grid point 34 (17/192) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( 10.691 12.403 1.957) 16.492 2.156 ( 7.720 16.776 2.217) 18.600 2.755 ( 3.453 3.522 1.215) 5.080 3.043 ( -2.499 -3.018 -2.274) 4.530 3.308 ( -2.533 -1.251 -0.583) 2.885 3.478 ( 4.234 10.506 -0.502) 11.338 3.779 ( -1.824 -2.178 0.407) 2.870 4.108 ( 13.883 15.632 0.148) 20.907 4.438 ( 6.332 5.347 -0.532) 8.304 7.127 ( 8.630 10.407 0.291) 13.523 8.662 ( -4.147 -5.898 -0.148) 7.211 8.997 ( 3.009 6.584 0.582) 7.262 9.247 ( 1.296 3.767 -0.674) 4.041 9.695 ( 4.830 5.016 0.500) 6.981 10.125 ( 1.471 0.606 -0.540) 1.680 ======================= Grid point 35 (18/192) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( 9.385 8.950 3.398) 13.406 2.388 ( 3.614 11.040 2.433) 11.869 2.781 ( -1.374 -0.361 5.430) 5.613 2.987 ( -1.134 -1.130 -5.333) 5.567 3.254 ( -3.910 1.423 -2.788) 5.008 3.634 ( 1.834 8.257 0.511) 8.474 3.705 ( -2.795 -0.482 0.192) 2.843 4.494 ( 14.261 10.845 0.620) 17.927 4.597 ( 7.566 3.338 -1.059) 8.337 7.379 ( 9.983 8.742 0.463) 13.277 8.527 ( -4.815 -6.396 -0.398) 8.016 9.106 ( 2.053 6.834 1.162) 7.229 9.298 ( 0.287 3.748 -1.353) 3.995 9.804 ( 3.881 2.230 0.829) 4.552 10.177 ( 3.046 1.959 -0.942) 3.742 ======================= Grid point 36 (19/192) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 6.940 6.052 4.286) 10.157 2.489 ( 0.028 3.952 0.102) 3.953 2.737 ( -2.394 -0.993 5.098) 5.719 2.992 ( 0.066 3.891 -2.941) 4.878 3.202 ( -5.631 3.989 -3.847) 7.900 3.596 ( -2.769 -3.253 0.859) 4.358 3.786 ( -0.001 10.892 -0.021) 10.892 4.699 ( 4.966 1.814 -0.308) 5.296 4.815 ( 11.869 2.998 -0.033) 12.242 7.620 ( 9.616 6.253 0.523) 11.482 8.380 ( -4.873 -6.702 -0.556) 8.305 9.193 ( 0.607 6.216 1.416) 6.404 9.329 ( -0.664 3.356 -1.599) 3.776 9.870 ( 2.739 0.145 0.653) 2.820 10.251 ( 2.628 2.672 -0.793) 3.831 ======================= Grid point 37 (20/192) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( 4.145 3.348 4.195) 6.781 2.488 ( -2.418 0.793 -2.567) 3.614 2.693 ( -1.096 -1.214 1.504) 2.223 3.052 ( 0.361 6.461 1.302) 6.601 3.140 ( -7.257 6.046 -3.381) 10.032 3.538 ( -0.661 -2.198 0.369) 2.324 3.860 ( -3.100 9.359 0.010) 9.859 4.764 ( 2.150 -0.410 -0.212) 2.199 4.972 ( 6.435 -2.789 0.088) 7.014 7.801 ( 5.452 2.635 0.330) 6.065 8.251 ( -2.215 -5.502 -0.361) 5.942 9.242 ( -1.290 4.925 0.749) 5.146 9.342 ( -1.426 3.066 -0.824) 3.480 9.901 ( 1.643 -1.259 0.229) 2.083 10.303 ( 0.404 2.221 -0.293) 2.276 ======================= Grid point 49 (21/192) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 6.739 11.672 0.000) 13.478 2.416 ( 5.462 9.460 0.000) 10.923 2.791 ( 0.063 0.110 0.000) 0.127 2.990 ( -0.769 -1.332 0.000) 1.538 3.298 ( 0.100 0.174 0.000) 0.201 3.659 ( 2.534 4.390 0.000) 5.069 3.732 ( 0.857 1.484 0.000) 1.713 4.420 ( 8.776 15.200 0.000) 17.552 4.545 ( 3.207 5.555 0.000) 6.414 7.336 ( 6.317 10.941 0.000) 12.634 8.536 ( -4.081 -7.069 0.000) 8.163 9.126 ( 3.715 6.434 0.000) 7.430 9.316 ( 1.748 3.028 0.000) 3.496 9.780 ( 2.108 3.650 0.000) 4.215 10.159 ( 1.723 2.984 0.000) 3.446 ======================= Grid point 50 (22/192) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( 6.016 8.032 1.643) 10.169 2.521 ( 0.592 2.991 -0.161) 3.053 2.763 ( -1.984 -1.702 2.255) 3.452 3.015 ( 1.739 4.202 -1.578) 4.814 3.306 ( -1.615 3.588 -0.946) 4.046 3.607 ( -2.772 -4.169 0.403) 5.023 3.877 ( 2.926 11.059 -0.176) 11.441 4.644 ( 3.924 3.305 0.175) 5.133 4.678 ( 8.507 6.118 -0.329) 10.484 7.545 ( 7.283 8.351 0.207) 11.083 8.390 ( -4.654 -7.556 -0.212) 8.877 9.238 ( 1.962 6.472 0.639) 6.793 9.362 ( 0.511 2.708 -0.735) 2.852 9.835 ( 1.787 0.912 0.295) 2.028 10.235 ( 2.910 3.930 -0.328) 4.901 ======================= Grid point 51 (23/192) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.383 ( 4.102 4.445 2.592) 6.581 2.531 ( -1.043 1.398 -1.440) 2.262 2.706 ( -2.161 -2.081 1.333) 3.283 3.101 ( 1.434 6.462 -0.200) 6.622 3.305 ( -4.354 6.103 -1.380) 7.623 3.527 ( -1.608 -3.829 0.553) 4.190 4.002 ( -1.113 10.886 -0.147) 10.944 4.719 ( 2.950 0.425 -0.127) 2.983 4.834 ( 6.773 -0.847 0.002) 6.826 7.734 ( 6.614 5.581 0.290) 8.659 8.241 ( -3.984 -7.491 -0.313) 8.491 9.311 ( -0.373 5.697 0.861) 5.774 9.388 ( -0.419 2.611 -0.948) 2.810 9.861 ( 1.526 -1.005 0.214) 1.840 10.314 ( 1.650 3.576 -0.254) 3.946 ======================= Grid point 52 (24/192) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( -0.043 0.075 0.000) 0.086 2.528 ( -1.543 2.672 0.000) 3.086 2.672 ( 0.489 -0.846 -0.000) 0.977 3.155 ( -2.600 4.503 -0.000) 5.199 3.289 ( -4.537 7.858 -0.000) 9.074 3.493 ( 1.357 -2.350 0.000) 2.713 4.046 ( -5.316 9.208 -0.000) 10.632 4.747 ( 0.739 -1.280 -0.000) 1.478 4.887 ( 3.133 -5.426 0.000) 6.265 7.834 ( -0.530 0.918 0.000) 1.060 8.153 ( 2.463 -4.267 -0.000) 4.927 9.335 ( -2.553 4.422 -0.000) 5.106 9.398 ( -1.404 2.432 0.000) 2.808 9.869 ( 1.102 -1.910 -0.000) 2.205 10.347 ( -1.217 2.108 0.000) 2.434 ======================= Grid point 66 (25/192) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( 3.214 5.568 0.000) 6.429 2.547 ( 0.374 0.647 0.000) 0.747 2.716 ( -1.684 -2.918 0.000) 3.369 3.121 ( 3.435 5.949 0.000) 6.870 3.377 ( 1.851 3.206 0.000) 3.702 3.521 ( -2.646 -4.582 0.000) 5.291 4.072 ( 4.881 8.455 0.000) 9.763 4.690 ( 1.164 2.016 0.000) 2.328 4.767 ( 1.626 2.817 0.000) 3.253 7.703 ( 4.545 7.873 0.000) 9.091 8.238 ( -4.604 -7.974 0.000) 9.208 9.347 ( 2.612 4.524 0.000) 5.224 9.403 ( 0.920 1.593 0.000) 1.840 9.841 ( -0.045 -0.078 0.000) 0.090 10.317 ( 2.371 4.107 0.000) 4.742 ======================= Grid point 67 (26/192) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( 1.112 1.752 0.534) 2.143 2.566 ( 0.124 2.272 -0.459) 2.322 2.662 ( -1.150 -2.421 0.213) 2.689 3.225 ( 0.997 6.215 0.034) 6.294 3.407 ( -2.761 2.739 -0.601) 3.936 3.451 ( 0.364 -3.043 0.494) 3.104 4.188 ( -0.742 7.617 -0.020) 7.653 4.723 ( 1.155 0.241 -0.055) 1.181 4.794 ( 1.988 -2.855 0.029) 3.479 7.842 ( 3.210 5.720 0.086) 6.560 8.095 ( -2.455 -7.344 -0.089) 7.744 9.404 ( -0.635 3.593 0.366) 3.667 9.428 ( 0.258 1.430 -0.381) 1.502 9.837 ( 0.476 -1.200 0.027) 1.291 10.377 ( 0.498 2.575 -0.031) 2.622 ======================= Grid point 82 (27/192) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( -0.000 -0.000 0.000) 0.000 2.614 ( -1.254 -2.173 0.000) 2.509 2.614 ( 1.254 2.173 0.000) 2.509 3.340 ( -2.749 -4.762 0.000) 5.498 3.340 ( 2.749 4.762 0.000) 5.498 3.463 ( -0.000 -0.000 0.000) 0.000 4.268 ( -0.000 -0.000 0.000) 0.000 4.742 ( -0.992 -1.718 0.000) 1.984 4.742 ( 0.992 1.718 0.000) 1.984 7.960 ( -3.253 -5.635 0.000) 6.507 7.960 ( 3.253 5.635 0.000) 6.507 9.441 ( -0.102 -0.176 0.000) 0.204 9.441 ( 0.102 0.176 0.000) 0.204 9.824 ( -0.000 -0.000 0.000) 0.000 10.404 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 241 (28/192) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 0.000 0.000 22.079) 22.079 0.432 ( 0.000 -0.000 22.079) 22.079 0.844 ( -0.000 -0.000 44.108) 44.108 2.734 ( 0.000 0.000 -5.030) 5.030 2.734 ( 0.000 -0.000 -5.030) 5.030 3.208 ( 0.000 0.000 2.955) 2.955 3.208 ( 0.000 -0.000 2.955) 2.955 4.071 ( 0.000 0.000 -0.796) 0.796 4.448 ( 0.000 0.000 -8.805) 8.805 8.676 ( 0.000 0.000 1.844) 1.844 8.676 ( 0.000 -0.000 1.844) 1.844 8.733 ( 0.000 0.000 0.503) 0.503 9.026 ( 0.000 -0.000 0.941) 0.941 9.074 ( 0.000 0.000 -0.994) 0.994 9.074 ( 0.000 -0.000 -0.994) 0.994 ======================= Grid point 242 (29/192) ======================= q-point: ( 0.07 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 19.125 11.042 12.845) 25.548 0.723 ( 17.668 10.201 15.785) 25.795 1.175 ( 26.857 15.506 27.739) 41.607 2.732 ( 1.298 0.750 -6.231) 6.409 2.878 ( 10.509 6.067 -4.320) 12.880 3.214 ( 0.390 0.225 3.069) 3.102 3.268 ( 4.081 2.356 2.443) 5.308 4.013 ( -3.389 -1.957 -1.978) 4.385 4.362 ( -5.220 -3.014 -2.963) 6.717 7.209 ( -32.786 -18.929 45.506) 59.195 8.698 ( 1.682 0.971 1.987) 2.779 8.967 ( -2.901 -1.675 -2.935) 4.454 9.079 ( 0.556 0.321 -1.095) 1.269 9.156 ( 5.821 3.361 1.424) 6.871 9.834 ( 18.880 10.900 -22.632) 31.424 ======================= Grid point 243 (30/192) ======================= q-point: ( 0.13 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 19.296 11.141 9.274) 24.134 1.140 ( 18.767 10.835 11.130) 24.361 1.865 ( 31.172 17.997 11.280) 37.720 2.786 ( 3.276 1.892 -7.222) 8.153 3.139 ( 11.132 6.427 -5.298) 13.903 3.229 ( 1.110 0.641 3.519) 3.746 3.383 ( 6.642 3.835 4.963) 9.135 3.957 ( -1.717 -0.991 -4.082) 4.538 4.260 ( -3.394 -1.960 -1.518) 4.203 6.887 ( -2.888 -1.667 24.023) 24.254 8.751 ( 3.040 1.755 1.909) 3.996 8.890 ( -3.964 -2.289 -4.255) 6.250 9.097 ( 1.048 0.605 -1.164) 1.680 9.315 ( 8.155 4.708 2.453) 9.731 10.033 ( 3.467 2.001 -9.845) 10.628 ======================= Grid point 244 (31/192) ======================= q-point: ( 0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 16.975 9.801 8.675) 21.435 1.561 ( 18.603 10.740 5.974) 22.296 2.459 ( 19.986 11.539 2.291) 23.191 2.860 ( 2.867 1.655 -7.890) 8.556 3.273 ( 3.108 1.795 4.086) 5.439 3.313 ( 2.773 1.601 -3.530) 4.765 3.589 ( 12.954 7.479 4.880) 15.734 3.925 ( -1.411 -0.815 -2.293) 2.813 4.253 ( 3.698 2.135 -1.588) 4.555 6.940 ( 6.319 3.648 13.184) 15.069 8.789 ( -4.995 -2.884 -4.672) 7.423 8.832 ( 4.121 2.379 1.666) 5.041 9.125 ( 1.427 0.824 -1.145) 2.007 9.510 ( 8.921 5.151 2.311) 10.557 10.075 ( 1.030 0.594 -5.048) 5.186 ======================= Grid point 245 (32/192) ======================= q-point: ( 0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 13.864 8.004 7.077) 17.503 1.954 ( 16.198 9.352 4.317) 19.196 2.738 ( 5.921 3.418 -4.228) 8.039 2.898 ( 0.353 0.204 -7.370) 7.381 3.258 ( -6.070 -3.504 -0.261) 7.014 3.373 ( 5.602 3.234 3.655) 7.430 3.819 ( -1.114 -0.643 1.464) 1.949 4.047 ( 19.347 11.170 2.573) 22.488 4.405 ( 8.530 4.925 -1.534) 9.968 7.136 ( 10.603 6.121 7.587) 14.403 8.668 ( -5.730 -3.308 -4.609) 8.064 8.931 ( 4.581 2.645 1.240) 5.433 9.161 ( 1.765 1.019 -0.847) 2.207 9.700 ( 7.692 4.441 2.022) 9.109 10.098 ( 1.329 0.767 -3.380) 3.712 ======================= Grid point 246 (33/192) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( 9.892 5.711 5.371) 12.622 2.273 ( 11.861 6.848 3.603) 14.162 2.785 ( -0.703 -0.406 -8.493) 8.532 2.883 ( -1.337 -0.772 -5.663) 5.870 3.107 ( -6.263 -3.616 3.090) 7.864 3.508 ( 6.004 3.466 2.393) 7.334 3.743 ( -4.230 -2.442 1.662) 5.159 4.500 ( 16.992 9.811 1.822) 19.706 4.602 ( 9.966 5.754 -0.640) 11.526 7.393 ( 11.821 6.825 4.227) 14.289 8.535 ( -6.137 -3.543 -4.244) 8.260 9.030 ( 4.028 2.325 0.350) 4.664 9.204 ( 2.069 1.195 0.122) 2.392 9.843 ( 4.931 2.847 1.994) 6.033 10.141 ( 2.515 1.452 -2.960) 4.147 ======================= Grid point 247 (34/192) ======================= q-point: ( 0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( 4.815 2.780 2.231) 5.990 2.463 ( 4.639 2.678 1.561) 5.580 2.738 ( -3.009 -1.737 -9.778) 10.377 2.856 ( -0.644 -0.372 -2.505) 2.613 3.016 ( -1.296 -0.748 5.862) 6.050 3.625 ( 4.158 2.401 1.090) 4.924 3.649 ( -3.826 -2.209 1.994) 4.846 4.703 ( 5.105 2.948 -0.993) 5.978 4.902 ( 12.337 7.123 1.353) 14.309 7.646 ( 10.321 5.959 2.008) 12.085 8.397 ( -5.955 -3.438 -3.572) 7.748 9.103 ( 2.257 1.303 -1.223) 2.879 9.253 ( 2.267 1.309 1.946) 3.261 9.923 ( 2.327 1.344 1.777) 3.222 10.203 ( 2.733 1.578 -2.561) 4.064 ======================= Grid point 248 (35/192) ======================= q-point: ( 0.47 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( -1.014 -0.585 -2.244) 2.531 2.486 ( -1.815 -1.048 -3.887) 4.416 2.662 ( -3.485 -2.012 -6.560) 7.696 2.871 ( 2.125 1.227 1.879) 3.091 3.049 ( 3.569 2.061 6.973) 8.100 3.583 ( -1.826 -1.054 1.806) 2.776 3.684 ( 0.986 0.570 -0.022) 1.139 4.784 ( 2.282 1.318 -0.310) 2.653 5.086 ( 3.869 2.234 0.279) 4.477 7.826 ( 4.690 2.708 0.377) 5.428 8.287 ( -2.988 -1.725 -2.508) 4.266 9.128 ( 0.033 0.019 -2.371) 2.372 9.300 ( 1.733 1.000 3.362) 3.912 9.952 ( 0.334 0.193 1.210) 1.270 10.253 ( 1.603 0.926 -1.807) 2.587 ======================= Grid point 249 (36/192) ======================= q-point: (-0.47 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( -4.853 -2.802 -4.476) 7.172 2.405 ( -5.337 -3.081 -8.531) 10.524 2.598 ( -1.863 -1.075 -4.712) 5.179 2.940 ( 3.644 2.104 4.081) 5.861 3.146 ( 4.776 2.757 7.587) 9.380 3.574 ( 0.965 0.557 1.423) 1.807 3.666 ( -2.598 -1.500 -0.817) 3.109 4.803 ( -0.788 -0.455 0.716) 1.158 5.075 ( -4.750 -2.742 -0.439) 5.502 7.811 ( -5.720 -3.302 -0.271) 6.610 8.304 ( 4.171 2.408 -1.748) 5.124 9.107 ( -1.833 -1.058 -2.548) 3.312 9.324 ( 0.311 0.180 3.658) 3.676 9.938 ( -1.539 -0.889 0.519) 1.852 10.271 ( -0.040 -0.023 -0.946) 0.947 ======================= Grid point 250 (37/192) ======================= q-point: (-0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( -7.334 -4.234 -4.315) 9.504 2.249 ( -8.510 -4.914 -9.576) 13.721 2.587 ( 0.852 0.492 -6.294) 6.371 3.023 ( 3.538 2.043 4.122) 5.804 3.257 ( 5.095 2.942 8.014) 9.942 3.571 ( -5.710 -3.297 -1.192) 6.700 3.622 ( 3.206 1.851 0.930) 3.818 4.738 ( -5.560 -3.210 1.192) 6.530 4.886 ( -11.430 -6.599 -0.021) 13.198 7.619 ( -10.557 -6.095 0.785) 12.216 8.426 ( 6.017 3.474 -2.198) 7.287 9.050 ( -3.155 -1.821 -2.226) 4.269 9.313 ( -1.274 -0.736 3.235) 3.554 9.885 ( -3.179 -1.835 -0.115) 3.672 10.251 ( -1.718 -0.992 -0.260) 2.001 ======================= Grid point 251 (38/192) ======================= q-point: (-0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( -10.079 -5.819 -2.996) 12.018 2.024 ( -11.578 -6.685 -8.014) 15.587 2.627 ( 2.237 1.292 -8.345) 8.736 3.093 ( 2.693 1.555 3.155) 4.430 3.368 ( 4.529 2.615 8.089) 9.632 3.420 ( -7.597 -4.386 -0.973) 8.826 3.708 ( 4.125 2.381 0.279) 4.771 4.473 ( -18.050 -10.421 0.833) 20.859 4.656 ( -8.566 -4.945 1.432) 9.994 7.363 ( -11.893 -6.866 2.829) 14.021 8.559 ( 5.714 3.299 -3.009) 7.251 8.970 ( -3.858 -2.227 -1.632) 4.744 9.271 ( -2.363 -1.364 2.378) 3.619 9.795 ( -4.923 -2.843 -0.421) 5.701 10.200 ( -2.605 -1.504 -0.121) 3.010 ======================= Grid point 252 (39/192) ======================= q-point: (-0.27 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( -13.407 -7.741 -1.163) 15.525 1.732 ( -14.327 -8.272 -4.506) 17.146 2.651 ( -1.356 -0.783 -7.401) 7.565 3.139 ( 1.164 0.672 0.210) 1.360 3.245 ( -7.502 -4.331 1.351) 8.768 3.441 ( 1.038 0.599 6.535) 6.644 3.775 ( -0.479 -0.277 -0.110) 0.564 4.043 ( -16.300 -9.411 1.869) 18.914 4.456 ( -9.160 -5.289 0.683) 10.599 7.107 ( -10.435 -6.025 6.283) 13.589 8.680 ( 5.119 2.955 -3.890) 7.076 8.881 ( -3.965 -2.289 -0.836) 4.654 9.213 ( -2.656 -1.533 1.306) 3.333 9.661 ( -7.075 -4.085 -0.008) 8.170 10.145 ( -2.195 -1.267 -1.097) 2.762 ======================= Grid point 253 (40/192) ======================= q-point: (-0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( -16.551 -9.556 1.090) 19.143 1.389 ( -16.087 -9.288 1.203) 18.614 2.485 ( -15.406 -8.895 0.113) 17.790 3.057 ( -7.054 -4.072 -3.963) 9.058 3.182 ( 0.623 0.360 5.028) 5.079 3.323 ( -11.831 -6.831 -0.409) 13.668 3.610 ( -7.220 -4.169 4.161) 9.318 3.941 ( 1.236 0.713 -1.091) 1.796 4.287 ( -4.599 -2.655 -0.683) 5.354 6.919 ( -5.755 -3.322 12.488) 14.146 8.788 ( 4.486 2.590 -4.605) 6.931 8.797 ( -3.500 -2.021 0.046) 4.042 9.157 ( -2.295 -1.325 0.294) 2.666 9.484 ( -8.454 -4.881 0.914) 9.805 10.102 ( -1.761 -1.017 -3.603) 4.137 ======================= Grid point 254 (41/192) ======================= q-point: (-0.13 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -18.187 -10.500 4.591) 21.496 1.026 ( -15.814 -9.130 9.939) 20.790 1.952 ( -30.268 -17.476 11.241) 36.714 2.909 ( -5.949 -3.435 -3.117) 7.543 3.054 ( -11.400 -6.582 -6.010) 14.470 3.195 ( 0.449 0.259 3.489) 3.527 3.454 ( -7.407 -4.276 4.555) 9.690 3.967 ( 1.302 0.752 -3.220) 3.554 4.275 ( 2.775 1.602 -1.513) 3.543 6.882 ( 3.620 2.090 24.341) 24.697 8.729 ( -2.508 -1.448 0.846) 3.017 8.881 ( 3.816 2.203 -4.691) 6.436 9.112 ( -1.624 -0.938 -0.426) 1.923 9.297 ( -7.862 -4.539 1.549) 9.209 10.048 ( -3.863 -2.230 -8.930) 9.982 ======================= Grid point 255 (42/192) ======================= q-point: (-0.07 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -15.091 -8.713 12.245) 21.298 0.701 ( -13.044 -7.531 19.890) 24.949 1.237 ( -30.431 -17.569 24.986) 43.117 2.796 ( -4.003 -2.311 -3.804) 5.986 2.821 ( -8.439 -4.872 -6.282) 11.594 3.202 ( 0.257 0.148 3.063) 3.077 3.297 ( -6.267 -3.618 2.024) 7.514 4.016 ( 3.141 1.813 -1.777) 4.039 4.367 ( 4.825 2.786 -3.107) 6.379 7.216 ( 33.004 19.055 46.216) 59.902 8.687 ( -1.178 -0.680 1.459) 1.995 8.959 ( 3.162 1.825 -3.476) 5.041 9.084 ( -0.863 -0.498 -0.815) 1.287 9.145 ( -5.471 -3.159 1.001) 6.397 9.843 ( -19.066 -11.008 -21.955) 31.092 ======================= Grid point 257 (43/192) ======================= q-point: ( 0.07 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 14.380 13.055 14.196) 24.057 0.989 ( 16.264 17.967 6.331) 25.048 1.716 ( 14.494 33.219 14.559) 39.058 2.828 ( -0.958 8.190 -5.969) 10.180 3.025 ( 9.370 8.424 -4.751) 13.466 3.214 ( 1.514 0.223 3.377) 3.707 3.374 ( 0.951 7.423 4.081) 8.525 3.972 ( -1.393 -1.710 -3.588) 4.212 4.288 ( -2.819 -3.800 -1.671) 5.018 6.916 ( -4.398 -7.742 28.930) 30.269 8.728 ( 2.364 2.345 1.522) 3.661 8.908 ( -1.768 -3.909 -4.265) 6.050 9.095 ( 0.264 1.517 -0.881) 1.774 9.260 ( 4.896 7.006 1.940) 8.765 10.012 ( 2.560 5.586 -11.782) 13.288 ======================= Grid point 258 (44/192) ======================= q-point: ( 0.13 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 16.563 10.610 10.301) 22.204 1.456 ( 16.434 17.900 3.577) 24.562 2.267 ( 17.409 19.844 5.003) 26.868 2.910 ( -0.646 10.009 -6.708) 12.066 3.220 ( 5.919 1.390 -0.446) 6.096 3.282 ( 4.150 5.558 0.522) 6.955 3.496 ( 6.126 7.413 5.124) 10.896 3.939 ( -1.278 -0.943 -2.984) 3.381 4.235 ( 0.013 0.226 -1.441) 1.459 6.894 ( 3.089 2.772 16.074) 16.601 8.805 ( 3.063 3.699 1.414) 5.007 8.825 ( -3.271 -4.120 -4.554) 6.957 9.123 ( 0.800 2.183 -1.013) 2.536 9.430 ( 7.034 6.785 2.211) 10.020 10.065 ( 0.817 1.147 -5.939) 6.104 ======================= Grid point 259 (45/192) ======================= q-point: ( 0.20 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 16.457 8.344 7.468) 19.905 1.870 ( 12.669 16.725 3.148) 21.217 2.618 ( 9.969 4.586 -3.606) 11.550 2.970 ( -2.625 7.459 -4.881) 9.292 3.288 ( 0.202 -1.405 -1.582) 2.126 3.363 ( 0.919 5.585 3.968) 6.912 3.764 ( 11.615 8.360 3.684) 14.777 3.923 ( 3.178 2.691 -0.304) 4.175 4.320 ( 6.557 4.644 -1.421) 8.159 7.039 ( 8.057 6.488 9.313) 13.919 8.716 ( -4.488 -4.505 -4.684) 7.898 8.904 ( 3.441 4.876 1.390) 6.128 9.161 ( 0.771 2.933 -1.004) 3.195 9.616 ( 7.591 5.494 2.013) 9.585 10.083 ( 0.924 0.351 -3.575) 3.709 ======================= Grid point 260 (46/192) ======================= q-point: ( 0.27 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( 13.667 6.471 6.125) 16.315 2.199 ( 8.999 12.994 2.649) 16.026 2.728 ( 3.336 -2.418 -9.137) 10.023 2.972 ( -3.974 5.036 -1.890) 6.688 3.192 ( -6.634 -2.429 0.301) 7.071 3.481 ( 3.843 7.691 2.723) 9.019 3.780 ( -3.235 -2.894 1.317) 4.536 4.290 ( 19.588 12.792 2.723) 23.553 4.498 ( 8.339 4.486 -1.295) 9.557 7.269 ( 10.723 7.364 5.366) 14.071 8.589 ( -5.193 -4.805 -4.416) 8.340 9.010 ( 3.064 5.294 0.980) 6.195 9.204 ( 0.707 3.322 -0.574) 3.445 9.778 ( 6.152 3.443 1.971) 7.320 10.113 ( 2.123 0.984 -2.882) 3.712 ======================= Grid point 261 (47/192) ======================= q-point: ( 0.33 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( 8.697 5.196 4.675) 11.157 2.408 ( 4.664 5.370 1.089) 7.195 2.726 ( 0.438 -2.999 -10.325) 10.761 2.950 ( -4.267 5.506 0.092) 6.967 3.069 ( -5.668 0.064 2.141) 6.059 3.615 ( 2.895 7.474 1.493) 8.153 3.688 ( -3.816 -3.092 1.811) 5.235 4.631 ( 7.453 4.087 -0.710) 8.530 4.730 ( 15.258 6.608 1.322) 16.680 7.523 ( 11.035 6.434 2.813) 13.080 8.451 ( -5.405 -5.034 -3.906) 8.355 9.101 ( 1.645 4.786 -0.129) 5.063 9.250 ( 0.893 3.319 0.750) 3.518 9.884 ( 3.721 1.317 1.967) 4.410 10.173 ( 2.957 1.968 -2.669) 4.443 ======================= Grid point 262 (48/192) ======================= q-point: ( 0.40 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( 0.670 3.415 -0.076) 3.481 2.468 ( 1.969 -1.573 -1.134) 2.764 2.691 ( -2.005 -1.894 -6.564) 7.120 2.941 ( -4.637 7.383 -1.430) 8.835 3.036 ( 0.759 2.801 6.287) 6.924 3.604 ( -2.659 -2.408 1.822) 4.024 3.710 ( 0.166 6.314 0.552) 6.340 4.744 ( 3.884 1.327 -0.797) 4.182 4.990 ( 9.544 1.792 0.707) 9.736 7.745 ( 8.462 4.104 1.012) 9.459 8.318 ( -4.309 -4.656 -3.083) 7.053 9.151 ( -0.557 3.530 -1.645) 3.934 9.298 ( 0.946 3.059 2.563) 4.101 9.934 ( 1.758 -0.135 1.606) 2.385 10.238 ( 2.057 2.059 -2.150) 3.619 ======================= Grid point 263 (49/192) ======================= q-point: ( 0.47 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.354 ( -4.332 -1.318 -5.046) 6.780 2.469 ( -2.272 0.711 -3.001) 3.831 2.628 ( -2.994 -1.361 -5.054) 6.030 2.952 ( -1.232 5.841 1.746) 6.219 3.114 ( 3.070 4.510 6.815) 8.730 3.563 ( -0.074 -1.049 1.422) 1.769 3.737 ( -3.459 4.863 -0.086) 5.968 4.792 ( 1.293 -0.579 0.014) 1.417 5.074 ( 1.343 -3.325 -0.182) 3.591 7.841 ( -0.288 -1.126 -0.258) 1.191 8.256 ( 1.852 -1.382 -2.018) 3.068 9.152 ( -2.589 2.413 -2.254) 4.196 9.334 ( 0.043 2.301 3.386) 4.094 9.942 ( -0.065 -1.156 1.039) 1.556 10.274 ( 0.294 1.144 -1.413) 1.842 ======================= Grid point 265 (50/192) ======================= q-point: (-0.47 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( -6.735 -2.855 -5.294) 9.029 2.393 ( -8.290 1.998 -6.635) 10.805 2.585 ( -0.741 -0.302 -5.609) 5.666 3.007 ( 1.532 4.267 3.983) 6.034 3.209 ( 3.547 3.351 6.637) 8.238 3.582 ( 2.414 0.419 0.887) 2.606 3.690 ( -6.895 3.801 -0.221) 7.876 4.772 ( -2.070 -2.737 0.822) 3.528 4.975 ( -6.773 -7.189 -0.378) 9.884 7.723 ( -8.301 -5.367 0.055) 9.885 8.342 ( 6.738 1.459 -1.982) 7.174 9.114 ( -4.268 1.723 -2.116) 5.066 9.340 ( -1.441 1.337 3.257) 3.804 9.910 ( -1.918 -1.880 0.414) 2.717 10.268 ( -1.362 -0.442 -0.687) 1.588 ======================= Grid point 266 (51/192) ======================= q-point: (-0.40 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( -9.506 -4.064 -4.031) 11.096 2.235 ( -13.041 2.721 -7.175) 15.131 2.599 ( 1.937 0.709 -7.707) 7.978 3.074 ( 2.034 2.990 4.096) 5.464 3.293 ( 3.855 0.379 5.926) 7.080 3.571 ( -8.463 3.069 0.167) 9.003 3.663 ( 3.212 2.265 0.726) 3.996 4.639 ( -10.900 -7.023 0.618) 12.981 4.743 ( -9.264 -7.381 0.877) 11.878 7.497 ( -11.324 -6.091 1.615) 12.960 8.477 ( 6.987 1.764 -2.687) 7.691 9.046 ( -5.445 1.303 -1.633) 5.832 9.312 ( -2.842 0.564 2.573) 3.875 9.842 ( -3.707 -2.427 -0.104) 4.432 10.224 ( -2.357 -1.912 -0.228) 3.044 ======================= Grid point 267 (52/192) ======================= q-point: (-0.33 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( -12.761 -5.014 -1.665) 13.812 2.009 ( -17.251 2.990 -5.585) 18.377 2.643 ( 1.640 0.333 -8.648) 8.809 3.127 ( 1.421 1.547 2.930) 3.606 3.309 ( -1.940 -3.054 1.492) 3.913 3.477 ( -4.973 4.253 4.631) 8.017 3.750 ( 3.715 1.878 0.117) 4.164 4.268 ( -20.149 -9.815 1.476) 22.461 4.547 ( -8.130 -6.065 0.958) 10.188 7.243 ( -11.898 -5.091 4.178) 13.599 8.606 ( 6.382 1.580 -3.545) 7.470 8.960 ( -5.938 1.012 -0.936) 6.096 9.259 ( -3.622 -0.014 1.575) 3.949 9.737 ( -5.867 -2.917 -0.116) 6.553 10.162 ( -2.148 -2.364 -0.525) 3.237 ======================= Grid point 268 (53/192) ======================= q-point: (-0.27 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( -15.921 -4.550 2.212) 16.705 1.713 ( -21.200 2.866 -3.077) 21.613 2.607 ( -6.285 -3.438 -4.883) 8.670 3.141 ( -1.634 -0.778 -2.835) 3.363 3.205 ( -5.701 0.298 3.015) 6.456 3.440 ( -5.157 -0.854 4.720) 7.043 3.725 ( -10.972 -3.892 1.682) 11.763 3.938 ( -3.595 -1.966 0.551) 4.135 4.353 ( -7.566 -4.776 -0.122) 8.948 7.018 ( -9.593 -2.913 8.467) 13.123 8.721 ( 5.695 1.304 -4.344) 7.281 8.870 ( -5.701 0.805 -0.102) 5.759 9.196 ( -3.471 -0.544 0.508) 3.550 9.589 ( -8.185 -2.849 0.611) 8.688 10.113 ( -1.264 -1.856 -2.081) 3.062 ======================= Grid point 269 (54/192) ======================= q-point: (-0.20 0.07 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( -18.105 -1.379 8.007) 19.844 1.359 ( -24.037 3.152 0.347) 24.245 2.303 ( -23.836 -7.713 4.642) 25.479 3.012 ( -9.379 -2.939 -5.288) 11.161 3.162 ( -3.535 -0.528 1.308) 3.806 3.262 ( -9.428 0.661 0.493) 9.464 3.530 ( -7.037 -3.989 4.883) 9.449 3.947 ( 1.487 -0.111 -2.348) 2.782 4.249 ( -0.476 -1.274 -1.211) 1.821 6.885 ( -3.683 -0.431 15.883) 16.310 8.788 ( -4.728 0.745 0.754) 4.846 8.823 ( 4.987 0.966 -4.757) 6.959 9.137 ( -2.579 -0.905 -0.355) 2.756 9.417 ( -9.317 -1.523 1.536) 9.565 10.077 ( -1.590 -1.285 -5.271) 5.653 ======================= Grid point 274 (55/192) ======================= q-point: ( 0.13 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 11.924 12.979 6.333) 18.728 1.800 ( 15.395 16.989 -0.730) 22.938 2.556 ( 4.895 9.387 -3.016) 11.008 3.086 ( -2.487 5.724 -2.510) 6.727 3.244 ( 4.428 1.625 -1.099) 4.844 3.411 ( 1.406 6.890 4.251) 8.217 3.686 ( 8.209 12.309 3.302) 15.159 3.921 ( -0.377 0.163 -0.569) 0.702 4.294 ( 2.321 5.884 -0.946) 6.396 6.996 ( 5.040 7.570 9.720) 13.311 8.733 ( -3.141 -5.234 -4.638) 7.666 8.892 ( 4.026 5.022 0.894) 6.499 9.181 ( 0.951 3.672 -0.547) 3.833 9.567 ( 5.063 7.105 1.513) 8.855 10.084 ( -0.359 1.087 -3.084) 3.289 ======================= Grid point 275 (56/192) ======================= q-point: ( 0.20 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 12.600 9.876 5.070) 16.792 2.176 ( 10.664 14.128 -0.021) 17.701 2.660 ( 2.755 0.083 -9.085) 9.494 3.077 ( -3.252 3.273 2.704) 5.348 3.261 ( -2.785 -0.499 -1.939) 3.430 3.512 ( 2.812 9.036 2.980) 9.921 3.793 ( -1.467 -2.757 0.946) 3.263 4.134 ( 14.339 15.609 2.399) 21.330 4.424 ( 5.624 5.874 -0.870) 8.179 7.187 ( 7.913 8.630 5.828) 13.079 8.617 ( -4.243 -5.639 -4.387) 8.309 9.014 ( 3.702 6.186 1.080) 7.289 9.233 ( 0.551 4.219 -0.731) 4.317 9.716 ( 5.477 4.643 1.643) 7.366 10.097 ( 0.855 1.395 -2.293) 2.817 ======================= Grid point 276 (57/192) ======================= q-point: ( 0.27 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 10.851 7.097 4.548) 13.740 2.411 ( 3.807 7.984 0.020) 8.845 2.682 ( 1.876 -1.810 -11.511) 11.803 3.051 ( -3.008 2.990 6.956) 8.147 3.191 ( -5.790 2.664 -2.641) 6.899 3.658 ( 2.598 9.242 1.668) 9.744 3.718 ( -3.056 -2.529 1.123) 4.122 4.518 ( 14.061 10.233 1.639) 17.467 4.577 ( 7.302 3.644 -0.884) 8.208 7.415 ( 9.441 7.588 3.236) 12.537 8.483 ( -4.867 -6.079 -3.994) 8.752 9.128 ( 2.235 6.646 0.954) 7.076 9.279 ( 0.168 4.069 -0.411) 4.094 9.831 ( 4.173 1.969 1.942) 5.006 10.146 ( 2.604 2.574 -2.285) 4.316 ======================= Grid point 277 (58/192) ======================= q-point: ( 0.33 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( 7.393 4.708 3.934) 9.607 2.460 ( -1.669 0.784 -3.493) 3.950 2.695 ( 0.102 -0.673 -7.068) 7.100 3.058 ( -0.231 4.822 7.722) 9.106 3.130 ( -6.770 6.513 -3.401) 9.991 3.623 ( -2.880 -3.587 1.828) 4.950 3.792 ( 0.182 10.404 0.592) 10.423 4.686 ( 4.667 1.797 -1.029) 5.106 4.823 ( 11.988 2.673 0.797) 12.309 7.638 ( 9.153 5.435 1.384) 10.734 8.341 ( -4.710 -6.330 -3.412) 8.596 9.207 ( -0.332 5.961 -0.199) 5.973 9.322 ( 0.406 3.795 1.070) 3.964 9.895 ( 2.562 -0.102 1.929) 3.208 10.223 ( 2.687 3.267 -2.144) 4.742 ======================= Grid point 278 (59/192) ======================= q-point: ( 0.40 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( -3.380 -0.930 -5.266) 6.326 2.483 ( 2.478 3.517 2.214) 4.839 2.661 ( -2.318 -1.372 -3.911) 4.749 3.081 ( -4.866 5.727 -0.450) 7.529 3.136 ( 0.290 8.010 4.626) 9.255 3.556 ( -1.146 -2.592 1.457) 3.187 3.864 ( -3.113 9.242 0.389) 9.760 4.754 ( 2.563 -0.325 -0.770) 2.696 4.975 ( 6.220 -3.140 0.037) 6.968 7.803 ( 4.858 1.971 -0.011) 5.242 8.222 ( -1.591 -5.069 -2.559) 5.898 9.233 ( -2.620 4.761 -1.348) 5.599 9.363 ( 0.023 3.388 2.502) 4.212 9.919 ( 1.223 -1.332 1.646) 2.445 10.284 ( 0.785 2.612 -1.731) 3.230 ======================= Grid point 279 (60/192) ======================= q-point: (-0.53 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( -5.631 -0.707 -5.086) 7.621 2.512 ( -2.421 2.751 -0.120) 3.667 2.612 ( -2.386 -0.152 -5.723) 6.202 3.067 ( -2.993 5.524 2.265) 6.678 3.216 ( 0.694 5.822 4.224) 7.227 3.544 ( 1.820 -0.884 0.996) 2.255 3.864 ( -6.684 7.698 0.387) 10.202 4.763 ( -0.052 -2.291 -0.173) 2.298 4.970 ( -0.888 -6.939 -0.356) 7.004 7.792 ( -4.992 -3.493 -0.509) 6.114 8.234 ( 6.145 -0.872 -2.006) 6.522 9.217 ( -4.327 4.045 -1.482) 6.105 9.381 ( -1.196 2.370 2.740) 3.815 9.911 ( -0.328 -1.918 1.244) 2.310 10.294 ( -1.554 0.849 -1.229) 2.156 ======================= Grid point 280 (61/192) ======================= q-point: (-0.47 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( -8.609 -0.663 -3.602) 9.356 2.460 ( -7.932 3.992 -3.114) 9.410 2.587 ( -0.359 0.640 -8.070) 8.103 3.088 ( -0.067 3.532 5.055) 6.167 3.268 ( 0.545 2.700 3.125) 4.166 3.595 ( 3.846 0.952 0.813) 4.045 3.793 ( -9.377 6.005 0.678) 11.155 4.702 ( -3.890 -4.060 0.264) 5.629 4.818 ( -7.861 -8.304 0.033) 11.434 7.620 ( -9.546 -4.823 0.552) 10.710 8.360 ( 8.037 0.449 -2.510) 8.432 9.167 ( -5.867 3.521 -1.100) 6.930 9.368 ( -2.471 1.258 2.222) 3.553 9.871 ( -2.167 -1.939 0.770) 3.008 10.252 ( -3.048 -1.202 -0.768) 3.366 ======================= Grid point 281 (62/192) ======================= q-point: (-0.40 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( -11.953 -0.465 -1.194) 12.022 2.321 ( -13.797 5.200 -4.438) 15.398 2.613 ( 2.144 0.768 -9.462) 9.732 3.122 ( 0.935 1.311 5.824) 6.042 3.289 ( 0.574 -0.257 1.540) 1.664 3.644 ( -5.655 3.151 1.462) 6.637 3.711 ( 0.004 2.573 0.801) 2.695 4.496 ( -15.611 -6.383 0.732) 16.881 4.613 ( -6.772 -5.755 0.643) 8.910 7.399 ( -11.459 -3.674 2.470) 12.284 8.498 ( 7.608 0.493 -3.296) 8.305 9.090 ( -6.916 2.804 -0.490) 7.478 9.324 ( -3.569 0.295 1.290) 3.806 9.800 ( -4.264 -1.545 0.463) 4.559 10.180 ( -3.030 -2.342 -0.633) 3.881 ======================= Grid point 282 (63/192) ======================= q-point: (-0.33 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( -15.091 0.739 2.143) 15.260 2.099 ( -18.653 5.272 -3.351) 19.671 2.642 ( -0.355 -0.090 -8.605) 8.613 3.134 ( 0.273 -1.213 4.029) 4.217 3.279 ( -1.411 -0.450 -1.210) 1.913 3.531 ( -7.410 0.842 3.827) 8.382 3.779 ( 2.592 1.155 0.432) 2.870 4.127 ( -20.145 -3.891 1.964) 20.611 4.443 ( -7.928 -3.816 0.006) 8.799 7.177 ( -11.510 -1.526 5.357) 12.786 8.623 ( 6.844 0.274 -4.084) 7.975 8.993 ( -7.104 1.840 0.200) 7.341 9.257 ( -4.136 -0.583 0.267) 4.186 9.697 ( -6.656 -0.698 0.742) 6.734 10.117 ( -1.757 -1.962 -1.333) 2.952 ======================= Grid point 290 (64/192) ======================= q-point: ( 0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( 9.257 9.323 2.184) 13.319 2.401 ( 7.790 8.798 -1.493) 11.846 2.636 ( 1.049 -1.835 -11.373) 11.567 3.113 ( -1.898 0.888 7.849) 8.124 3.275 ( -1.383 1.620 -1.805) 2.792 3.678 ( 2.569 3.621 1.749) 4.772 3.739 ( 0.750 1.637 0.696) 1.930 4.434 ( 8.940 14.292 1.324) 16.910 4.541 ( 2.324 6.096 -0.331) 6.532 7.366 ( 6.082 9.607 3.105) 11.787 8.498 ( -4.268 -6.617 -3.780) 8.734 9.133 ( 4.750 5.905 0.763) 7.617 9.314 ( 0.603 3.795 -0.199) 3.848 9.793 ( 2.987 3.333 1.380) 4.683 10.145 ( 0.902 3.539 -1.443) 3.927 ======================= Grid point 291 (65/192) ======================= q-point: ( 0.27 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 8.042 6.078 2.513) 10.389 2.497 ( -0.847 1.645 -2.792) 3.350 2.672 ( 2.555 0.398 -8.183) 8.581 3.105 ( -0.670 3.054 7.870) 8.468 3.275 ( -2.700 5.138 -2.219) 6.214 3.628 ( -2.316 -4.486 1.643) 5.309 3.880 ( 2.711 11.037 0.480) 11.375 4.634 ( 3.564 2.719 -0.897) 4.571 4.683 ( 8.404 6.257 0.611) 10.495 7.561 ( 7.055 7.378 1.397) 10.303 8.355 ( -4.755 -7.122 -3.390) 9.210 9.256 ( 2.434 6.204 1.113) 6.757 9.351 ( 0.069 3.208 -0.284) 3.222 9.856 ( 2.113 0.704 1.919) 2.940 10.215 ( 2.510 4.401 -1.735) 5.355 ======================= Grid point 292 (66/192) ======================= q-point: ( 0.33 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 2.890 1.676 0.584) 3.392 2.490 ( -0.101 2.875 -2.287) 3.675 2.678 ( -1.112 -1.309 -3.404) 3.813 3.150 ( 0.503 5.003 4.515) 6.758 3.279 ( -4.142 7.761 -1.122) 8.868 3.549 ( -1.769 -4.086 1.561) 4.718 4.003 ( -1.053 10.850 0.316) 10.905 4.706 ( 2.961 0.367 -1.178) 3.208 4.835 ( 6.691 -1.181 -0.008) 6.795 7.737 ( 6.345 4.844 0.071) 7.983 8.209 ( -3.829 -7.078 -2.845) 8.536 9.321 ( -1.500 5.510 0.004) 5.710 9.389 ( 0.799 2.965 1.129) 3.272 9.883 ( 1.435 -1.045 2.034) 2.700 10.295 ( 1.652 3.915 -1.706) 4.579 ======================= Grid point 293 (67/192) ======================= q-point: ( 0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( -3.479 0.707 -3.282) 4.835 2.546 ( 0.687 2.347 1.230) 2.737 2.639 ( -1.205 -0.771 -3.034) 3.354 3.179 ( -3.205 4.605 2.203) 6.028 3.301 ( -2.300 7.938 1.152) 8.344 3.503 ( 0.812 -2.791 1.036) 3.085 4.049 ( -5.126 9.176 0.369) 10.517 4.735 ( 1.057 -1.387 -1.045) 2.033 4.884 ( 3.126 -5.604 -0.385) 6.429 7.826 ( -0.821 0.474 -0.826) 1.258 8.131 ( 2.899 -4.012 -2.188) 5.412 9.327 ( -3.413 4.633 -0.625) 5.788 9.420 ( -0.479 2.282 1.921) 3.021 9.887 ( 0.788 -1.775 1.939) 2.745 10.333 ( -0.993 2.232 -1.510) 2.871 ======================= Grid point 295 (68/192) ======================= q-point: (-0.53 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( -6.372 1.352 -2.393) 6.939 2.540 ( -1.463 -0.131 -0.655) 1.608 2.633 ( -1.305 2.132 -5.168) 5.740 3.151 ( -3.625 2.852 4.184) 6.227 3.326 ( -2.657 4.798 0.767) 5.538 3.531 ( 4.082 -0.284 0.998) 4.211 4.008 ( -8.646 6.320 0.525) 10.722 4.712 ( -1.487 -2.588 -0.644) 3.054 4.833 ( -2.377 -6.280 -0.339) 6.724 7.727 ( -7.646 -2.710 -0.371) 8.120 8.220 ( 8.351 -0.623 -2.367) 8.703 9.299 ( -5.001 4.037 -0.376) 6.438 9.414 ( -1.833 0.733 1.613) 2.549 9.875 ( -0.344 -1.512 1.694) 2.297 10.305 ( -3.593 0.197 -1.279) 3.819 ======================= Grid point 296 (69/192) ======================= q-point: (-0.47 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( -9.636 2.026 -0.408) 9.855 2.509 ( -3.324 0.639 -1.349) 3.643 2.621 ( -2.305 2.791 -9.618) 10.276 3.126 ( -1.095 0.288 7.192) 7.280 3.309 ( -2.366 0.967 -0.548) 2.614 3.615 ( 4.905 0.977 1.204) 5.144 3.886 ( -10.771 2.726 0.734) 11.134 4.636 ( -5.166 -2.105 -0.305) 5.586 4.687 ( -8.422 -4.272 0.255) 9.447 7.553 ( -10.006 -1.700 1.067) 10.205 8.362 ( 8.590 -0.192 -3.048) 9.117 9.234 ( -6.635 2.842 0.241) 7.222 9.376 ( -2.694 -0.588 0.703) 2.845 9.845 ( -2.104 -0.479 1.425) 2.586 10.227 ( -4.607 -1.127 -1.166) 4.884 ======================= Grid point 307 (70/192) ======================= q-point: ( 0.27 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( 5.277 4.013 0.554) 6.652 2.522 ( -0.750 1.621 -2.826) 3.343 2.669 ( 0.860 -0.955 -3.746) 3.960 3.175 ( 2.021 4.048 4.795) 6.593 3.368 ( 1.029 4.091 -0.841) 4.302 3.536 ( -2.043 -4.878 1.485) 5.493 4.075 ( 4.645 8.415 0.301) 9.616 4.679 ( 0.857 2.022 -0.986) 2.407 4.766 ( 1.524 2.424 -0.297) 2.879 7.702 ( 4.460 7.125 -0.099) 8.406 8.211 ( -4.734 -7.558 -2.736) 9.329 9.357 ( 3.737 3.852 0.946) 5.450 9.405 ( -0.220 2.427 0.191) 2.445 9.861 ( 0.246 -0.033 2.057) 2.072 10.303 ( 2.130 4.227 -1.483) 4.960 ======================= Grid point 308 (71/192) ======================= q-point: ( 0.33 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.449 ( 0.122 1.371 -0.117) 1.381 2.549 ( 1.358 2.879 -1.121) 3.375 2.644 ( -1.188 -2.091 -1.743) 2.970 3.252 ( 0.559 5.435 2.567) 6.037 3.402 ( -1.766 3.921 0.070) 4.300 3.467 ( -0.431 -3.783 1.180) 3.986 4.189 ( -0.716 7.533 0.103) 7.567 4.709 ( 1.115 0.312 -1.315) 1.752 4.789 ( 2.012 -3.172 -0.629) 3.809 7.833 ( 3.071 5.169 -1.007) 6.096 8.071 ( -2.342 -6.983 -2.292) 7.714 9.411 ( -1.649 3.429 0.256) 3.814 9.434 ( 1.304 1.651 1.025) 2.340 9.860 ( 0.450 -1.097 2.307) 2.594 10.362 ( 0.493 2.657 -1.528) 3.105 ======================= Grid point 309 (72/192) ======================= q-point: (-0.60 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( -3.205 1.607 -0.485) 3.619 2.562 ( -1.944 -0.517 -1.068) 2.277 2.638 ( 1.808 0.500 -1.844) 2.630 3.251 ( -4.959 2.336 2.563) 6.051 3.420 ( -2.389 3.714 0.438) 4.438 3.453 ( 3.713 -2.061 0.925) 4.346 4.189 ( -6.059 4.320 0.130) 7.442 4.711 ( -0.660 -0.861 -1.172) 1.597 4.787 ( 1.673 -3.325 -0.730) 3.794 7.830 ( -6.228 0.123 -1.133) 6.331 8.074 ( 7.451 -1.672 -2.159) 7.936 9.402 ( -3.020 2.920 0.222) 4.206 9.443 ( -1.149 -0.113 1.073) 1.576 9.859 ( 0.601 -0.868 2.271) 2.505 10.363 ( -2.398 0.816 -1.478) 2.932 ======================= Grid point 323 (73/192) ======================= q-point: ( 0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.467 ( -0.000 -0.000 0.790) 0.790 2.600 ( -1.050 -2.101 -1.375) 2.722 2.600 ( 1.050 2.101 -1.375) 2.722 3.356 ( -2.327 -4.654 1.653) 5.460 3.356 ( 2.327 4.654 1.653) 5.460 3.465 ( -0.000 0.000 0.147) 0.147 4.267 ( -0.000 -0.000 -0.050) 0.050 4.731 ( -0.987 -1.975 -1.112) 2.472 4.731 ( 0.987 1.975 -1.112) 2.472 7.942 ( -2.787 -5.574 -1.748) 6.472 7.942 ( 2.787 5.574 -1.748) 6.472 9.448 ( -0.245 -0.489 0.651) 0.851 9.448 ( 0.245 0.489 0.651) 0.851 9.848 ( -0.000 -0.000 2.473) 2.473 10.389 ( -0.000 -0.000 -1.506) 1.506 ======================= Grid point 482 (74/192) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 0.000 0.000 18.511) 18.511 0.820 ( 0.000 -0.000 18.511) 18.511 1.660 ( 0.000 0.000 41.850) 41.850 2.616 ( -0.000 0.000 -6.845) 6.845 2.616 ( 0.000 -0.000 -6.845) 6.845 3.268 ( 0.000 0.000 3.103) 3.103 3.268 ( 0.000 -0.000 3.103) 3.103 4.003 ( 0.000 0.000 -9.363) 9.363 4.248 ( 0.000 0.000 -9.177) 9.177 8.724 ( 0.000 0.000 3.078) 3.078 8.724 ( 0.000 -0.000 3.078) 3.078 8.745 ( 0.000 0.000 0.738) 0.738 9.046 ( 0.000 0.000 -1.874) 1.874 9.046 ( 0.000 -0.000 -1.874) 1.874 9.049 ( 0.000 -0.000 1.267) 1.267 ======================= Grid point 483 (75/192) ======================= q-point: ( 0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 14.239 8.221 14.985) 22.246 1.026 ( 13.058 7.539 15.034) 21.293 1.790 ( 12.056 6.961 34.109) 36.840 2.603 ( 0.907 0.524 -6.851) 6.931 2.775 ( 10.748 6.205 -5.765) 13.684 3.274 ( 0.464 0.268 3.012) 3.059 3.331 ( 5.181 2.991 3.484) 6.923 3.948 ( -3.887 -2.244 -7.508) 8.747 4.223 ( -2.091 -1.207 -8.376) 8.717 7.864 ( -32.336 -18.669 24.852) 44.853 8.747 ( 1.557 0.899 2.964) 3.467 8.887 ( -4.570 -2.639 -5.320) 7.494 9.050 ( 0.558 0.322 -1.876) 1.983 9.187 ( 7.619 4.399 1.732) 8.967 9.505 ( 22.049 12.730 -11.922) 28.112 ======================= Grid point 484 (76/192) ======================= q-point: ( 0.13 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 15.482 8.938 10.250) 20.607 1.358 ( 15.714 9.072 10.760) 21.095 2.166 ( 19.044 10.995 17.887) 28.346 2.651 ( 3.085 1.781 -6.531) 7.439 3.039 ( 11.904 6.873 -4.066) 14.334 3.293 ( 1.367 0.789 3.063) 3.446 3.480 ( 7.768 4.485 4.709) 10.130 3.884 ( -1.147 -0.662 -4.831) 5.009 4.173 ( -1.635 -0.944 -6.476) 6.746 7.372 ( -12.546 -7.244 24.507) 28.469 8.780 ( -4.879 -2.817 -7.080) 9.048 8.794 ( 2.646 1.528 2.407) 3.890 9.070 ( 1.225 0.707 -1.581) 2.121 9.369 ( 8.512 4.914 3.092) 10.303 9.830 ( 8.772 5.064 -10.294) 14.441 ======================= Grid point 485 (77/192) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 15.450 8.920 5.024) 18.534 1.706 ( 14.907 8.607 7.481) 18.769 2.511 ( 9.787 5.650 1.426) 11.391 2.725 ( 3.151 1.819 -5.918) 6.947 3.270 ( 6.817 3.936 0.245) 7.876 3.342 ( 3.072 1.774 3.028) 4.664 3.691 ( 12.675 7.318 5.467) 15.624 3.888 ( 0.650 0.375 -1.465) 1.646 4.199 ( 4.960 2.863 -4.149) 7.072 7.241 ( -0.362 -0.209 17.030) 17.035 8.669 ( -5.061 -2.922 -7.649) 9.626 8.863 ( 3.456 1.995 1.388) 4.225 9.106 ( 1.945 1.123 -0.778) 2.377 9.562 ( 8.536 4.928 2.999) 10.302 9.960 ( 3.721 2.148 -6.462) 7.760 ======================= Grid point 486 (78/192) ======================= q-point: ( 0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 14.668 8.469 0.891) 16.961 2.010 ( 11.945 6.896 4.608) 14.542 2.605 ( -0.259 -0.149 -9.102) 9.107 2.780 ( 1.716 0.991 -4.438) 4.861 3.306 ( -2.214 -1.279 4.787) 5.427 3.431 ( 4.782 2.761 2.422) 6.029 3.842 ( -1.989 -1.148 0.891) 2.464 4.116 ( 20.381 11.767 4.340) 23.931 4.374 ( 9.409 5.432 -1.721) 11.000 7.315 ( 6.250 3.608 10.501) 12.742 8.553 ( -5.264 -3.039 -7.131) 9.370 8.944 ( 3.570 2.061 -0.070) 4.123 9.159 ( 2.822 1.629 0.682) 3.329 9.744 ( 7.442 4.297 2.419) 8.927 10.024 ( 2.351 1.357 -4.138) 4.949 ======================= Grid point 487 (79/192) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( 7.111 4.106 1.067) 8.280 2.303 ( 11.706 6.758 -0.695) 13.534 2.547 ( -4.070 -2.350 -13.849) 14.625 2.810 ( 1.305 0.754 -1.423) 2.073 3.231 ( -3.599 -2.078 7.931) 8.954 3.544 ( 4.915 2.838 1.294) 5.821 3.773 ( -3.654 -2.110 1.444) 4.460 4.517 ( 11.547 6.666 -0.157) 13.334 4.618 ( 14.467 8.352 2.347) 16.869 7.491 ( 8.914 5.146 5.793) 11.811 8.434 ( -5.355 -3.092 -5.992) 8.611 9.017 ( 2.815 1.625 -1.501) 3.580 9.231 ( 3.515 2.029 2.362) 4.696 9.885 ( 4.990 2.881 2.367) 6.229 10.079 ( 2.717 1.569 -3.441) 4.656 ======================= Grid point 488 (80/192) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( 1.257 0.726 -2.858) 3.205 2.427 ( -3.973 -2.294 -9.241) 10.317 2.525 ( 5.266 3.040 -6.429) 8.850 2.855 ( 2.830 1.634 2.323) 4.010 3.172 ( -1.111 -0.641 8.732) 8.826 3.637 ( 3.196 1.845 0.165) 3.694 3.689 ( -3.672 -2.120 1.932) 4.660 4.689 ( 5.647 3.260 -0.247) 6.525 4.928 ( 10.947 6.320 1.116) 12.690 7.690 ( 8.286 4.784 2.489) 9.887 8.317 ( -4.918 -2.840 -4.553) 7.279 9.066 ( 1.527 0.882 -2.169) 2.796 9.309 ( 3.281 1.894 3.394) 5.086 9.963 ( 2.068 1.194 2.514) 3.467 10.146 ( 3.134 1.809 -3.349) 4.930 ======================= Grid point 489 (81/192) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( -2.666 -1.539 -4.474) 5.431 2.321 ( -4.897 -2.827 -11.896) 13.172 2.584 ( -0.184 -0.106 -2.009) 2.020 2.931 ( 3.754 2.167 3.926) 5.849 3.192 ( 2.664 1.538 7.337) 7.956 3.622 ( -1.986 -1.147 2.007) 3.047 3.678 ( 0.352 0.203 -0.580) 0.708 4.788 ( 3.174 1.833 0.853) 3.763 5.083 ( 2.764 1.596 -0.829) 3.297 7.832 ( 3.413 1.970 0.276) 3.951 8.231 ( -1.934 -1.117 -3.095) 3.817 9.083 ( -0.017 -0.010 -2.124) 2.124 9.370 ( 1.943 1.122 3.609) 4.250 9.984 ( -0.158 -0.091 2.180) 2.188 10.208 ( 2.198 1.269 -2.924) 3.872 ======================= Grid point 490 (82/192) ======================= q-point: (-0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( -5.619 -3.244 -11.063) 12.826 2.217 ( -4.467 -2.579 -3.737) 6.370 2.545 ( -2.573 -1.485 -1.480) 3.319 3.013 ( 3.341 1.929 3.275) 5.061 3.273 ( 4.257 2.458 5.658) 7.495 3.608 ( 0.811 0.468 2.006) 2.214 3.651 ( -2.749 -1.587 -0.681) 3.247 4.825 ( -0.065 -0.037 1.761) 1.763 5.056 ( -4.966 -2.867 -1.704) 5.982 7.810 ( -5.023 -2.900 0.177) 5.802 8.257 ( 3.831 2.212 -2.946) 5.315 9.065 ( -1.560 -0.901 -1.764) 2.521 9.392 ( -0.022 -0.013 3.248) 3.248 9.958 ( -2.069 -1.194 1.654) 2.906 10.239 ( 0.519 0.300 -2.407) 2.481 ======================= Grid point 491 (83/192) ======================= q-point: (-0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( -6.935 -4.004 -8.872) 11.952 2.101 ( -5.924 -3.420 -1.785) 7.070 2.494 ( -1.631 -0.942 -3.587) 4.051 3.076 ( 2.167 1.251 1.269) 2.805 3.378 ( 4.960 2.864 4.641) 7.372 3.560 ( -5.168 -2.984 0.129) 5.969 3.652 ( 2.853 1.647 2.001) 3.854 4.766 ( -6.242 -3.604 1.491) 7.360 4.879 ( -9.762 -5.636 -0.587) 11.287 7.648 ( -8.749 -5.051 2.140) 10.327 8.364 ( 5.161 2.980 -4.090) 7.228 9.016 ( -2.727 -1.574 -1.293) 3.403 9.369 ( -1.947 -1.124 2.516) 3.374 9.894 ( -3.615 -2.087 1.127) 4.324 10.230 ( -1.381 -0.797 -1.995) 2.554 ======================= Grid point 492 (84/192) ======================= q-point: (-0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( -8.161 -4.712 -4.801) 10.576 1.945 ( -8.198 -4.733 0.733) 9.495 2.480 ( 0.300 0.173 -6.853) 6.862 3.103 ( 0.032 0.019 -2.057) 2.058 3.434 ( -5.688 -3.284 2.308) 6.962 3.485 ( 4.274 2.468 4.183) 6.470 3.726 ( 3.531 2.039 1.578) 4.372 4.493 ( -16.826 -9.715 1.005) 19.455 4.680 ( -8.901 -5.139 1.068) 10.333 7.442 ( -9.039 -5.219 5.291) 11.701 8.477 ( 4.806 2.775 -5.357) 7.713 8.948 ( -3.267 -1.886 -0.710) 3.839 9.309 ( -3.237 -1.869 1.571) 4.055 9.798 ( -4.950 -2.858 0.808) 5.773 10.180 ( -2.899 -1.673 -1.949) 3.873 ======================= Grid point 493 (85/192) ======================= q-point: (-0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( -8.947 -5.165 1.736) 10.476 1.727 ( -11.273 -6.508 3.468) 13.471 2.492 ( 0.054 0.031 -8.830) 8.830 3.064 ( -3.657 -2.111 -5.788) 7.165 3.329 ( -3.253 -1.878 5.103) 6.336 3.543 ( -0.263 -0.152 3.761) 3.773 3.786 ( 0.364 0.210 1.257) 1.325 4.090 ( -16.469 -9.508 2.977) 19.249 4.454 ( -10.959 -6.327 -1.008) 12.694 7.269 ( -5.778 -3.336 10.111) 12.114 8.579 ( 4.290 2.477 -6.531) 8.197 8.874 ( -3.202 -1.849 0.071) 3.698 9.231 ( -3.579 -2.067 0.539) 4.168 9.671 ( -6.428 -3.711 1.109) 7.504 10.106 ( -3.698 -2.135 -2.903) 5.163 ======================= Grid point 494 (86/192) ======================= q-point: (-0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( -13.828 -7.984 6.531) 17.251 1.501 ( -8.874 -5.123 10.139) 14.415 2.434 ( -6.524 -3.766 -5.318) 9.221 2.951 ( -5.974 -3.449 -6.436) 9.435 3.285 ( -1.013 -0.585 4.969) 5.105 3.363 ( -16.345 -9.437 4.359) 19.370 3.677 ( -6.097 -3.520 2.736) 7.553 3.934 ( -0.859 -0.496 0.369) 1.059 4.232 ( -7.205 -4.160 -5.044) 9.729 7.214 ( 1.629 0.940 17.112) 17.215 8.671 ( 4.064 2.346 -7.365) 8.732 8.807 ( -2.679 -1.547 1.048) 3.266 9.155 ( -3.070 -1.773 -0.439) 3.572 9.512 ( -7.646 -4.414 1.989) 9.050 10.012 ( -4.862 -2.807 -5.444) 7.821 ======================= Grid point 495 (87/192) ======================= q-point: (-0.13 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( -13.742 -7.934 10.628) 19.098 1.306 ( -8.795 -5.078 17.368) 20.119 2.161 ( -17.141 -9.896 9.295) 21.867 2.814 ( -5.949 -3.435 -6.242) 9.282 2.984 ( -15.308 -8.838 -0.015) 17.676 3.272 ( -0.314 -0.181 3.967) 3.983 3.523 ( -8.194 -4.731 2.843) 9.880 3.913 ( -0.120 -0.069 -3.815) 3.818 4.176 ( 1.246 0.719 -7.518) 7.654 7.376 ( 13.745 7.936 25.002) 29.614 8.757 ( -1.811 -1.046 2.028) 2.913 8.765 ( 4.378 2.527 -7.263) 8.849 9.097 ( -2.120 -1.224 -1.202) 2.727 9.336 ( -7.808 -4.508 2.476) 9.350 9.863 ( -9.401 -5.428 -9.483) 14.415 ======================= Grid point 496 (88/192) ======================= q-point: (-0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -8.008 -4.623 16.031) 18.507 1.070 ( -13.047 -7.532 17.417) 23.028 1.791 ( -12.384 -7.150 31.268) 34.383 2.693 ( -4.600 -2.656 -6.505) 8.398 2.702 ( -9.184 -5.302 -5.163) 11.794 3.268 ( -0.065 -0.038 3.380) 3.380 3.346 ( -6.479 -3.741 2.760) 7.974 3.954 ( 3.195 1.844 -7.411) 8.278 4.223 ( 2.045 1.181 -8.576) 8.895 7.881 ( 32.075 18.518 25.140) 44.763 8.728 ( -0.727 -0.420 2.753) 2.878 8.870 ( 4.873 2.813 -5.720) 8.023 9.061 ( -1.109 -0.640 -1.664) 2.100 9.170 ( -6.814 -3.934 1.580) 8.026 9.525 ( -22.580 -13.037 -11.478) 28.488 ======================= Grid point 498 (89/192) ======================= q-point: ( 0.07 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 15.775 12.058 10.574) 22.495 1.262 ( 7.293 11.139 16.220) 20.984 2.046 ( 9.890 17.558 18.123) 27.102 2.712 ( -1.924 9.513 -5.565) 11.188 2.932 ( 9.491 10.078 -3.734) 14.338 3.284 ( 1.403 0.888 3.474) 3.851 3.448 ( 2.696 8.181 3.585) 9.330 3.904 ( -1.840 -1.201 -5.330) 5.765 4.185 ( -1.356 -2.173 -7.388) 7.819 7.466 ( -10.608 -17.429 26.231) 33.231 8.766 ( 2.294 1.336 1.961) 3.301 8.801 ( -1.733 -4.854 -6.313) 8.150 9.071 ( -0.010 1.916 -1.578) 2.482 9.305 ( 5.680 7.256 2.606) 9.577 9.784 ( 5.469 12.081 -10.937) 17.189 ======================= Grid point 499 (90/192) ======================= q-point: ( 0.13 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 12.516 9.890 8.371) 18.015 1.556 ( 15.865 11.991 8.412) 21.592 2.365 ( 10.689 7.741 3.548) 13.666 2.800 ( -0.848 11.643 -4.879) 12.652 3.180 ( 8.598 7.180 -0.226) 11.205 3.340 ( 2.388 4.790 3.313) 6.295 3.593 ( 6.699 6.833 4.712) 10.666 3.891 ( -0.150 1.200 -2.323) 2.619 4.168 ( 1.309 1.337 -5.323) 5.642 7.252 ( -2.896 -4.124 19.774) 20.406 8.705 ( -3.459 -4.437 -7.608) 9.463 8.840 ( 2.954 3.185 1.950) 4.761 9.100 ( 0.849 2.505 -1.279) 2.938 9.481 ( 7.196 6.283 2.969) 10.004 9.931 ( 3.090 4.655 -7.434) 9.299 ======================= Grid point 500 (91/192) ======================= q-point: ( 0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 14.028 7.342 5.106) 16.635 1.926 ( 12.630 13.020 3.354) 18.447 2.520 ( 5.036 -2.036 -6.353) 8.359 2.875 ( -2.928 9.815 -5.323) 11.543 3.304 ( 1.877 0.611 3.512) 4.029 3.429 ( 0.977 6.148 2.794) 6.823 3.833 ( 5.358 2.902 2.895) 6.746 3.937 ( 10.422 8.624 2.226) 13.709 4.282 ( 7.365 5.586 -2.656) 9.617 7.258 ( 3.849 2.238 12.838) 13.588 8.598 ( -4.245 -4.221 -7.414) 9.529 8.927 ( 2.766 4.563 0.926) 5.415 9.147 ( 1.460 3.152 -0.378) 3.494 9.661 ( 7.456 5.058 2.566) 9.367 10.001 ( 1.962 2.014 -4.677) 5.457 ======================= Grid point 501 (92/192) ======================= q-point: ( 0.27 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 12.491 5.646 2.708) 13.973 2.221 ( 8.506 10.816 -0.082) 13.760 2.525 ( 0.712 -5.210 -10.923) 12.123 2.899 ( -4.308 8.379 -4.248) 10.335 3.276 ( -3.416 -1.389 6.755) 7.696 3.525 ( 2.918 6.721 1.825) 7.551 3.805 ( -2.725 -2.558 1.178) 3.919 4.347 ( 17.972 11.351 2.815) 21.442 4.480 ( 9.579 5.299 -0.359) 10.953 7.396 ( 7.804 4.688 7.544) 11.824 8.481 ( -4.642 -4.284 -6.516) 9.075 9.014 ( 1.747 5.158 -0.497) 5.469 9.211 ( 2.213 3.560 1.203) 4.361 9.820 ( 6.225 3.476 2.344) 7.505 10.051 ( 2.235 1.559 -3.468) 4.411 ======================= Grid point 502 (93/192) ======================= q-point: ( 0.33 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( 4.108 4.086 -1.270) 5.932 2.404 ( 4.447 0.823 -0.951) 4.622 2.495 ( 1.472 1.126 -12.167) 12.308 2.909 ( -3.425 7.816 -1.238) 8.623 3.204 ( -3.097 -0.606 8.418) 8.990 3.637 ( 2.020 6.778 0.782) 7.116 3.724 ( -3.368 -2.888 1.780) 4.780 4.615 ( 7.049 3.746 -0.779) 8.020 4.765 ( 14.882 5.926 2.011) 16.144 7.588 ( 8.964 4.655 3.768) 10.781 8.361 ( -4.588 -4.423 -5.247) 8.255 9.080 ( 0.230 4.767 -1.640) 5.046 9.287 ( 2.576 3.576 2.712) 5.175 9.928 ( 3.617 1.454 2.655) 4.716 10.114 ( 3.033 2.267 -3.406) 5.093 ======================= Grid point 503 (94/192) ======================= q-point: ( 0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( -2.592 -1.964 -7.769) 8.422 2.417 ( -2.805 2.647 -4.875) 6.216 2.574 ( 2.080 1.646 -3.930) 4.741 2.943 ( -0.809 6.477 1.912) 6.802 3.183 ( 0.293 1.775 7.744) 7.950 3.640 ( -2.612 -2.545 1.786) 4.060 3.718 ( -0.665 6.187 0.226) 6.227 4.736 ( 4.691 1.454 0.102) 4.913 4.999 ( 8.428 0.857 -0.048) 8.471 7.765 ( 6.968 2.870 1.086) 7.614 8.249 ( -3.232 -4.037 -3.805) 6.420 9.113 ( -1.240 3.866 -1.937) 4.498 9.358 ( 1.823 2.961 3.364) 4.838 9.974 ( 1.264 -0.065 2.603) 2.895 10.186 ( 2.480 2.387 -3.195) 4.696 ======================= Grid point 504 (95/192) ======================= q-point: ( 0.47 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( -3.958 -2.212 -7.838) 9.055 2.363 ( -7.365 4.284 -6.345) 10.623 2.571 ( -1.952 -1.126 -1.368) 2.636 3.003 ( 1.200 4.896 3.113) 5.924 3.236 ( 2.725 2.700 5.726) 6.892 3.595 ( -0.139 -1.382 1.822) 2.292 3.735 ( -4.057 5.440 -0.138) 6.787 4.801 ( 2.383 -0.614 1.049) 2.675 5.061 ( 0.693 -3.707 -1.420) 4.030 7.836 ( -0.525 -1.504 -0.235) 1.610 8.207 ( 2.330 -1.270 -2.826) 3.877 9.113 ( -2.746 3.034 -1.707) 4.434 9.399 ( 0.198 1.810 3.278) 3.750 9.973 ( -0.775 -0.992 2.213) 2.546 10.234 ( 0.885 1.342 -2.753) 3.188 ======================= Grid point 506 (96/192) ======================= q-point: (-0.47 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( -5.863 -1.772 -6.495) 8.927 2.262 ( -9.726 4.620 -5.380) 12.036 2.515 ( -2.403 -1.587 -2.213) 3.631 3.068 ( 1.318 3.662 2.219) 4.480 3.313 ( 3.901 1.315 4.261) 5.925 3.609 ( 1.937 0.355 1.914) 2.746 3.691 ( -6.638 4.821 0.275) 8.209 4.795 ( -1.387 -3.116 1.611) 3.772 4.958 ( -6.362 -6.860 -1.493) 9.475 7.732 ( -6.853 -4.768 0.885) 8.395 8.287 ( 6.102 0.887 -3.534) 7.107 9.081 ( -4.217 2.483 -1.283) 5.060 9.398 ( -1.714 0.567 2.708) 3.254 9.930 ( -2.716 -1.636 1.700) 3.598 10.240 ( -0.776 -0.399 -2.296) 2.456 ======================= Grid point 507 (97/192) ======================= q-point: (-0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( -8.147 -1.509 -4.174) 9.277 2.126 ( -11.776 4.459 -2.927) 12.928 2.477 ( -0.493 -0.879 -5.150) 5.248 3.111 ( 0.114 2.264 -0.256) 2.281 3.382 ( 3.763 -1.573 3.740) 5.534 3.592 ( -7.101 4.850 1.705) 8.767 3.687 ( 2.943 1.984 1.706) 3.939 4.654 ( -11.378 -7.465 0.573) 13.620 4.756 ( -7.444 -6.821 0.671) 10.119 7.546 ( -8.966 -5.049 3.382) 10.831 8.403 ( 6.177 1.117 -4.767) 7.882 9.023 ( -5.267 2.159 -0.763) 5.743 9.355 ( -3.357 -0.409 1.829) 3.845 9.852 ( -4.324 -2.092 1.202) 4.952 10.203 ( -2.101 -2.054 -1.976) 3.541 ======================= Grid point 508 (98/192) ======================= q-point: (-0.33 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( -10.065 -1.126 0.166) 10.130 1.945 ( -14.688 3.796 -0.029) 15.171 2.480 ( 1.049 -0.239 -8.175) 8.246 3.107 ( -2.393 0.310 -3.965) 4.642 3.373 ( -2.524 -1.961 4.624) 5.621 3.557 ( -1.757 3.230 3.086) 4.800 3.764 ( 3.190 1.800 1.293) 3.885 4.304 ( -18.626 -9.047 2.049) 20.808 4.558 ( -9.018 -6.984 0.209) 11.408 7.355 ( -8.167 -3.551 7.128) 11.407 8.512 ( 5.566 0.971 -5.981) 8.228 8.950 ( -5.592 1.922 -0.115) 5.914 9.283 ( -4.237 -1.074 0.809) 4.445 9.745 ( -5.846 -2.336 1.073) 6.386 10.135 ( -2.846 -2.884 -2.242) 4.631 ======================= Grid point 509 (99/192) ======================= q-point: (-0.27 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( -11.171 -0.342 6.699) 13.030 1.704 ( -18.031 3.244 2.864) 18.543 2.478 ( -1.650 -1.293 -8.136) 8.402 3.033 ( -5.697 -1.092 -6.594) 8.782 3.308 ( -3.091 -0.956 5.674) 6.532 3.522 ( -6.530 -1.753 3.436) 7.584 3.767 ( -7.123 -1.802 2.520) 7.767 3.961 ( -7.501 -3.774 1.977) 8.626 4.329 ( -9.754 -5.856 -2.530) 11.655 7.228 ( -3.513 -0.913 12.661) 13.171 8.610 ( 5.072 0.859 -7.035) 8.715 8.876 ( -5.185 1.686 0.719) 5.499 9.199 ( -4.043 -1.508 -0.191) 4.319 9.611 ( -7.554 -2.061 1.656) 8.003 10.055 ( -3.441 -2.853 -3.791) 5.861 ======================= Grid point 510 (100/192) ======================= q-point: (-0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -20.109 4.129 6.403) 21.504 1.455 ( -11.363 0.631 13.370) 17.558 2.353 ( -11.572 -3.302 -0.229) 12.036 2.901 ( -8.024 -2.874 -6.373) 10.643 3.181 ( -13.032 -5.094 3.255) 14.366 3.324 ( -7.021 1.631 4.059) 8.272 3.609 ( -6.899 -3.209 3.325) 8.304 3.914 ( -0.827 -1.422 -1.356) 2.131 4.177 ( -2.594 -1.462 -6.067) 6.758 7.243 ( 5.734 1.356 19.921) 20.774 8.703 ( 5.019 0.905 -7.550) 9.111 8.812 ( -4.164 1.532 1.687) 4.747 9.123 ( -2.976 -1.609 -1.018) 3.533 9.456 ( -8.883 -0.855 2.495) 9.266 9.955 ( -5.791 -2.593 -6.915) 9.385 ======================= Grid point 515 (101/192) ======================= q-point: ( 0.13 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 10.346 8.813 7.154) 15.358 1.815 ( 15.726 13.606 3.358) 21.065 2.462 ( 1.918 2.393 -6.563) 7.245 2.996 ( -0.114 7.597 -6.459) 9.973 3.287 ( 1.852 3.893 4.969) 6.578 3.483 ( 1.470 7.611 3.022) 8.320 3.759 ( 7.784 9.391 4.090) 12.865 3.919 ( 0.885 3.584 0.554) 3.733 4.255 ( 3.019 7.648 -3.148) 8.804 7.229 ( 1.987 1.766 13.709) 13.964 8.615 ( -3.086 -4.754 -7.376) 9.303 8.915 ( 4.330 4.360 1.371) 6.296 9.167 ( 0.607 4.244 -0.884) 4.377 9.605 ( 5.391 6.304 2.301) 8.608 10.008 ( 0.249 3.535 -4.515) 5.739 ======================= Grid point 516 (102/192) ======================= q-point: ( 0.20 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( 12.138 7.352 3.574) 14.634 2.173 ( 11.445 11.738 0.407) 16.399 2.474 ( 0.135 -2.530 -9.692) 10.017 3.045 ( -2.461 7.470 -4.920) 9.277 3.313 ( -1.716 0.258 6.108) 6.350 3.563 ( 1.604 7.737 2.097) 8.175 3.813 ( -1.338 -2.865 1.154) 3.367 4.190 ( 14.358 14.670 3.247) 20.783 4.405 ( 5.728 6.748 -1.151) 8.926 7.329 ( 5.528 4.973 8.540) 11.324 8.508 ( -3.964 -4.959 -6.694) 9.226 9.033 ( 3.430 6.095 0.873) 7.048 9.223 ( 0.964 4.387 -0.337) 4.504 9.754 ( 5.880 4.393 2.226) 7.670 10.043 ( 0.740 2.521 -3.212) 4.149 ======================= Grid point 517 (103/192) ======================= q-point: ( 0.27 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( 10.803 5.687 1.858) 12.349 2.388 ( 0.930 3.639 -3.154) 4.904 2.462 ( 3.838 1.472 -9.303) 10.171 3.067 ( -4.009 8.610 -3.170) 10.013 3.257 ( -3.681 -0.565 7.307) 8.201 3.688 ( 2.224 9.758 1.373) 10.102 3.744 ( -2.766 -3.595 1.500) 4.777 4.533 ( 8.927 6.967 -0.514) 11.336 4.582 ( 11.693 5.606 1.701) 13.078 7.493 ( 7.602 5.183 4.664) 10.315 8.388 ( -4.359 -5.365 -5.669) 8.940 9.136 ( 0.790 7.025 -0.205) 7.072 9.287 ( 1.915 3.930 1.094) 4.506 9.875 ( 4.472 2.167 2.720) 5.665 10.093 ( 2.229 3.027 -3.158) 4.909 ======================= Grid point 518 (104/192) ======================= q-point: ( 0.33 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.346 ( -2.790 -0.216 -8.250) 8.711 2.417 ( 5.967 3.339 1.920) 7.102 2.566 ( 1.998 3.623 -5.663) 7.013 3.077 ( -4.963 8.996 -1.524) 10.387 3.212 ( -1.465 1.511 7.431) 7.723 3.659 ( -2.926 -3.662 1.764) 5.009 3.806 ( -0.039 10.114 0.836) 10.149 4.668 ( 4.943 1.719 -0.666) 5.276 4.836 ( 11.239 1.446 0.447) 11.340 7.670 ( 7.745 3.764 1.792) 8.796 8.262 ( -3.945 -5.669 -4.456) 8.219 9.192 ( -1.748 6.422 -1.129) 6.751 9.360 ( 2.095 3.621 2.469) 4.858 9.942 ( 2.360 0.104 3.062) 3.867 10.172 ( 2.715 3.673 -3.246) 5.603 ======================= Grid point 519 (105/192) ======================= q-point: ( 0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( -3.750 0.627 -7.128) 8.079 2.493 ( -1.536 4.332 -1.454) 4.821 2.589 ( -1.105 -0.046 -2.808) 3.018 3.084 ( -3.454 7.735 0.984) 8.528 3.238 ( 0.865 3.748 5.175) 6.448 3.587 ( -1.310 -2.899 1.695) 3.604 3.874 ( -3.364 9.406 0.555) 10.005 4.743 ( 3.412 -0.677 -0.132) 3.481 4.967 ( 5.589 -3.786 -0.966) 6.819 7.801 ( 3.995 0.911 -0.174) 4.101 8.164 ( -0.721 -4.618 -3.248) 5.691 9.207 ( -3.180 5.556 -1.188) 6.511 9.416 ( 0.684 2.783 2.813) 4.015 9.963 ( 0.719 -0.974 2.985) 3.221 10.238 ( 1.071 2.854 -3.030) 4.298 ======================= Grid point 520 (106/192) ======================= q-point: (-0.53 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( -5.360 1.676 -5.592) 7.925 2.464 ( -7.048 5.530 -4.234) 9.909 2.543 ( -2.701 -1.724 -1.216) 3.427 3.114 ( -1.330 6.278 2.245) 6.798 3.289 ( 1.088 2.651 3.277) 4.353 3.572 ( 1.896 -0.967 1.843) 2.816 3.873 ( -6.771 8.134 0.545) 10.597 4.765 ( 1.056 -2.882 0.518) 3.113 4.952 ( -0.994 -6.960 -1.567) 7.203 7.784 ( -4.103 -3.420 -0.237) 5.347 8.183 ( 5.855 -1.251 -3.165) 6.772 9.194 ( -4.511 5.046 -0.867) 6.824 9.433 ( -1.135 1.397 2.481) 3.065 9.948 ( -1.096 -1.408 2.706) 3.242 10.257 ( -1.090 0.869 -2.734) 3.069 ======================= Grid point 521 (107/192) ======================= q-point: (-0.47 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.137 ( -7.738 2.213 -3.706) 8.860 2.377 ( -10.159 6.473 -4.217) 12.763 2.483 ( -1.933 -1.676 -3.138) 4.049 3.150 ( -0.990 4.569 1.337) 4.863 3.324 ( 1.778 -0.049 2.918) 3.417 3.624 ( 3.771 1.083 2.106) 4.453 3.808 ( -9.032 6.370 0.841) 11.084 4.714 ( -3.325 -4.743 0.865) 5.857 4.809 ( -6.892 -7.946 -1.000) 10.566 7.641 ( -7.615 -4.231 1.592) 8.856 8.294 ( 7.300 -0.157 -4.215) 8.431 9.154 ( -5.907 4.667 -0.379) 7.538 9.406 ( -2.748 -0.027 1.692) 3.227 9.900 ( -3.085 -1.312 2.238) 4.031 10.222 ( -2.532 -1.403 -2.386) 3.751 ======================= Grid point 522 (108/192) ======================= q-point: (-0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( -10.081 2.687 -0.994) 10.480 2.246 ( -13.378 7.052 -2.351) 15.305 2.458 ( 0.585 -1.141 -6.683) 6.805 3.156 ( -2.371 2.065 -1.672) 3.561 3.349 ( 2.002 -1.752 4.515) 5.240 3.680 ( -4.420 3.299 2.113) 5.907 3.731 ( -0.308 2.409 1.162) 2.692 4.514 ( -14.327 -5.875 0.817) 15.506 4.622 ( -6.535 -6.516 0.372) 9.236 7.466 ( -8.594 -2.844 4.412) 10.071 8.412 ( 6.795 -0.062 -5.374) 8.663 9.087 ( -6.893 3.995 0.190) 7.970 9.343 ( -3.940 -1.137 0.663) 4.154 9.822 ( -4.935 -0.766 1.768) 5.298 10.153 ( -2.913 -2.813 -2.177) 4.598 ======================= Grid point 523 (109/192) ======================= q-point: (-0.33 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( -11.832 3.448 2.958) 12.675 2.059 ( -16.920 6.896 0.223) 18.273 2.471 ( 1.259 -0.546 -8.938) 9.043 3.107 ( -4.242 -0.878 -4.993) 6.610 3.343 ( -1.145 -1.492 6.010) 6.298 3.592 ( -5.424 0.099 2.297) 5.891 3.795 ( 2.616 1.413 1.210) 3.210 4.174 ( -19.225 -3.451 2.761) 19.726 4.436 ( -8.914 -4.690 -0.780) 10.103 7.313 ( -7.159 -0.666 8.385) 11.045 8.519 ( 6.078 -0.153 -6.489) 8.892 9.003 ( -6.939 2.829 0.770) 7.533 9.257 ( -4.476 -1.746 -0.260) 4.812 9.721 ( -6.612 0.178 1.725) 6.836 10.078 ( -2.735 -2.716 -2.704) 4.708 ======================= Grid point 531 (110/192) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.094 ( 10.433 6.658 1.163) 12.431 2.368 ( 10.244 8.276 -1.714) 13.281 2.434 ( -1.770 -1.162 -8.793) 9.045 3.166 ( 0.607 4.946 -2.559) 5.602 3.310 ( -3.089 -0.509 5.777) 6.571 3.716 ( 2.587 3.547 2.061) 4.850 3.756 ( 0.399 1.235 0.932) 1.597 4.462 ( 8.567 12.705 1.266) 15.376 4.534 ( 1.770 6.437 -0.218) 6.679 7.445 ( 4.769 6.759 4.911) 9.620 8.405 ( -4.084 -5.754 -5.711) 9.077 9.151 ( 5.322 5.730 1.035) 7.889 9.309 ( 0.165 4.316 -0.299) 4.329 9.830 ( 3.845 3.455 2.413) 5.705 10.106 ( 0.286 3.958 -2.615) 4.752 ======================= Grid point 532 (111/192) ======================= q-point: ( 0.27 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( 9.366 4.544 1.125) 10.470 2.394 ( -2.447 0.679 -7.286) 7.715 2.555 ( 4.443 4.505 -3.481) 7.221 3.223 ( -0.838 7.119 -1.018) 7.240 3.255 ( -2.940 0.667 5.459) 6.236 3.663 ( -2.237 -4.543 1.850) 5.391 3.894 ( 2.534 10.749 0.895) 11.080 4.619 ( 2.875 2.868 -0.651) 4.113 4.691 ( 8.317 4.656 0.125) 9.532 7.595 ( 5.908 5.359 2.163) 8.265 8.274 ( -4.365 -6.352 -4.773) 9.066 9.273 ( 1.133 6.794 0.588) 6.913 9.354 ( 1.647 2.968 0.604) 3.448 9.905 ( 2.426 0.948 3.199) 4.125 10.170 ( 2.165 4.713 -2.969) 5.976 ======================= Grid point 533 (112/192) ======================= q-point: ( 0.33 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( -2.936 2.435 -5.399) 6.611 2.485 ( 5.586 3.058 0.696) 6.406 2.613 ( -0.450 1.127 -3.012) 3.248 3.226 ( -3.513 5.059 2.092) 6.505 3.280 ( -0.558 6.451 2.205) 6.841 3.581 ( -2.009 -4.321 1.680) 5.052 4.013 ( -1.009 10.588 0.678) 10.657 4.683 ( 3.005 0.010 -0.980) 3.161 4.828 ( 6.446 -2.068 -0.845) 6.822 7.738 ( 5.458 3.412 0.051) 6.437 8.144 ( -3.212 -6.454 -3.745) 8.123 9.316 ( -2.657 6.091 -0.355) 6.655 9.421 ( 2.145 2.601 1.940) 3.890 9.936 ( 1.310 -0.676 3.485) 3.784 10.251 ( 1.623 4.166 -2.984) 5.375 ======================= Grid point 534 (113/192) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( -4.170 3.811 -4.053) 6.953 2.561 ( 0.274 0.974 0.248) 1.042 2.579 ( -2.999 0.497 -2.726) 4.083 3.225 ( -3.407 6.154 2.349) 7.416 3.328 ( -1.058 5.480 1.570) 5.797 3.529 ( 0.806 -2.965 1.593) 3.461 4.059 ( -4.946 8.969 0.592) 10.259 4.715 ( 1.792 -1.894 -0.870) 2.749 4.868 ( 2.983 -5.962 -1.430) 6.818 7.807 ( -0.724 -0.136 -1.024) 1.261 8.079 ( 3.097 -3.879 -3.033) 5.816 9.318 ( -3.748 5.536 -0.271) 6.691 9.459 ( -0.146 1.422 1.981) 2.443 9.940 ( 0.366 -1.298 3.525) 3.774 10.291 ( -0.854 2.333 -2.893) 3.814 ======================= Grid point 536 (114/192) ======================= q-point: (-0.53 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( -6.275 4.532 -2.597) 8.164 2.497 ( -3.171 -2.470 -3.288) 5.193 2.564 ( -4.334 3.747 -1.751) 5.991 3.229 ( -2.391 4.729 3.423) 6.309 3.335 ( -2.283 1.990 0.434) 3.059 3.561 ( 4.243 -0.028 1.973) 4.680 4.020 ( -8.353 6.149 0.649) 10.392 4.703 ( -0.507 -3.074 -0.246) 3.125 4.815 ( -2.037 -6.310 -1.522) 6.803 7.722 ( -6.135 -2.477 -0.017) 6.616 8.160 ( 7.697 -1.050 -3.665) 8.589 9.297 ( -5.035 5.180 0.145) 7.225 9.444 ( -2.033 -0.501 1.409) 2.523 9.923 ( -1.004 -1.005 3.304) 3.597 10.266 ( -3.330 0.103 -2.761) 4.327 ======================= Grid point 537 (115/192) ======================= q-point: (-0.47 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.210 ( -8.811 5.028 -0.977) 10.191 2.438 ( -1.034 -1.762 -6.461) 6.776 2.497 ( -8.151 4.177 -1.920) 9.358 3.227 ( -2.834 2.624 1.879) 4.295 3.309 ( -0.163 -1.659 2.030) 2.627 3.647 ( 4.811 1.132 1.992) 5.328 3.903 ( -10.353 2.550 0.882) 10.699 4.637 ( -4.088 -2.592 0.460) 4.862 4.680 ( -7.795 -4.102 -0.948) 8.859 7.584 ( -7.762 -1.307 2.080) 8.141 8.286 ( 7.793 -0.584 -4.679) 9.109 9.245 ( -6.691 4.123 0.763) 7.896 9.387 ( -3.051 -2.018 0.397) 3.680 9.887 ( -2.840 0.125 2.885) 4.050 10.191 ( -4.326 -1.537 -2.615) 5.284 ======================= Grid point 548 (116/192) ======================= q-point: ( 0.27 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( 6.980 2.604 0.532) 7.469 2.441 ( -0.912 3.917 -5.037) 6.446 2.612 ( 2.130 1.381 -2.067) 3.273 3.272 ( 0.784 1.663 4.922) 5.254 3.349 ( 1.308 5.116 -1.044) 5.383 3.570 ( -2.060 -4.918 1.875) 5.652 4.083 ( 4.393 8.118 0.500) 9.244 4.661 ( 0.107 1.711 -0.739) 1.867 4.751 ( 1.524 1.618 -1.360) 2.606 7.701 ( 3.725 5.545 0.121) 6.681 8.144 ( -4.489 -6.801 -3.910) 9.039 9.379 ( 4.645 3.232 1.274) 5.801 9.409 ( -0.989 3.316 0.246) 3.470 9.916 ( 0.590 0.297 3.609) 3.669 10.262 ( 1.961 4.298 -2.833) 5.509 ======================= Grid point 549 (117/192) ======================= q-point: ( 0.33 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( -2.270 4.150 -1.605) 4.995 2.531 ( 4.412 1.717 -0.753) 4.794 2.611 ( -1.578 -1.267 -1.496) 2.517 3.309 ( -0.375 4.252 3.088) 5.268 3.407 ( -0.560 5.150 0.399) 5.195 3.493 ( -1.065 -4.530 1.481) 4.884 4.192 ( -0.629 7.158 0.219) 7.189 4.680 ( 0.958 0.129 -1.519) 1.801 4.768 ( 2.109 -3.723 -1.553) 4.552 7.809 ( 2.638 4.082 -1.346) 5.043 8.017 ( -1.975 -6.373 -3.099) 7.357 9.416 ( -2.155 3.930 0.335) 4.495 9.458 ( 1.872 1.211 1.372) 2.618 9.921 ( 0.413 -0.730 3.951) 4.039 10.320 ( 0.475 2.722 -2.841) 3.963 ======================= Grid point 550 (118/192) ======================= q-point: (-0.60 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( -3.911 4.583 -0.663) 6.061 2.526 ( -3.422 -2.602 -2.173) 4.817 2.610 ( 1.183 0.935 -1.038) 1.830 3.310 ( -3.371 2.448 3.313) 5.323 3.420 ( -3.676 2.474 -0.266) 4.439 3.483 ( 4.351 -1.077 1.937) 4.883 4.193 ( -5.739 4.033 0.211) 7.018 4.685 ( -0.134 -0.930 -1.352) 1.646 4.764 ( 1.872 -3.600 -1.707) 4.402 7.804 ( -5.178 0.046 -1.358) 5.353 8.022 ( 6.856 -1.782 -3.085) 7.726 9.410 ( -3.005 3.713 0.542) 4.807 9.465 ( -1.241 -0.935 1.158) 1.937 9.919 ( 0.238 -0.617 3.941) 3.996 10.322 ( -2.349 0.810 -2.822) 3.760 ======================= Grid point 564 (119/192) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 309 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( -0.000 0.000 1.059) 1.059 2.569 ( -1.205 -2.410 -1.684) 3.177 2.569 ( 1.205 2.410 -1.684) 3.177 3.395 ( -2.037 -4.073 2.226) 5.069 3.395 ( 2.037 4.073 2.226) 5.069 3.469 ( -0.000 0.000 0.234) 0.234 4.266 ( -0.000 -0.000 -0.076) 0.076 4.703 ( -1.066 -2.132 -1.763) 2.965 4.703 ( 1.066 2.132 -1.763) 2.965 7.901 ( -2.465 -4.930 -2.363) 5.998 7.901 ( 2.465 4.930 -2.363) 5.998 9.463 ( -0.444 -0.889 0.861) 1.315 9.463 ( 0.444 0.889 0.861) 1.315 9.913 ( -0.000 -0.000 4.182) 4.182 10.348 ( -0.000 -0.000 -2.811) 2.811 ======================= Grid point 723 (120/192) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 0.000 0.000 11.472) 11.472 1.111 ( 0.000 -0.000 11.472) 11.472 2.419 ( 0.000 0.000 38.099) 38.099 2.494 ( -0.000 0.000 -5.428) 5.428 2.494 ( 0.000 -0.000 -5.428) 5.428 3.316 ( -0.000 0.000 1.816) 1.816 3.316 ( 0.000 -0.000 1.816) 1.816 3.654 ( -0.000 -0.000 -25.323) 25.323 4.170 ( 0.000 0.000 -1.047) 1.047 8.758 ( -0.000 0.000 0.538) 0.538 8.785 ( -0.000 0.000 2.963) 2.963 8.785 ( 0.000 -0.000 2.963) 2.963 9.007 ( 0.000 0.000 -2.110) 2.110 9.007 ( 0.000 -0.000 -2.110) 2.110 9.070 ( -0.000 -0.000 0.855) 0.855 ======================= Grid point 724 (121/192) ======================= q-point: ( 0.07 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 11.594 6.694 12.029) 17.998 1.254 ( 9.510 5.490 8.013) 13.594 2.351 ( -0.054 -0.031 18.510) 18.510 2.495 ( 1.704 0.984 -3.885) 4.355 2.740 ( 13.717 7.920 8.485) 17.969 3.321 ( 0.446 0.258 1.788) 1.861 3.386 ( 5.817 3.358 2.042) 7.020 3.656 ( 0.605 0.349 -22.107) 22.118 4.138 ( -2.511 -1.450 -1.364) 3.204 8.217 ( -24.504 -14.147 13.420) 31.316 8.775 ( -6.334 -3.657 -6.155) 9.559 8.801 ( 1.083 0.625 2.459) 2.759 9.013 ( 0.828 0.478 -1.812) 2.048 9.219 ( 9.226 5.327 1.485) 10.756 9.354 ( 17.793 10.273 -4.736) 21.084 ======================= Grid point 725 (122/192) ======================= q-point: ( 0.13 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 12.584 7.265 4.188) 15.122 1.516 ( 11.981 6.917 10.336) 17.270 2.412 ( 3.934 2.272 4.703) 6.539 2.562 ( 4.001 2.310 -2.181) 5.109 3.063 ( 14.692 8.483 8.939) 19.176 3.340 ( 1.338 0.772 1.733) 2.321 3.552 ( 8.472 4.891 2.825) 10.182 3.717 ( 5.508 3.180 -13.078) 14.542 4.082 ( -1.855 -1.071 -2.382) 3.204 7.763 ( -15.356 -8.866 15.992) 23.877 8.637 ( -5.684 -3.281 -7.433) 9.916 8.833 ( 1.722 0.994 1.379) 2.420 9.044 ( 1.948 1.125 -0.955) 2.444 9.424 ( 8.861 5.116 2.371) 10.502 9.671 ( 10.700 6.178 -6.016) 13.742 ======================= Grid point 726 (123/192) ======================= q-point: ( 0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 10.502 6.063 5.719) 13.408 1.793 ( 12.299 7.101 0.996) 14.237 2.462 ( -0.045 -0.026 -6.662) 6.662 2.659 ( 4.377 2.527 -0.500) 5.078 3.341 ( 8.050 4.647 6.489) 11.336 3.385 ( 2.748 1.586 1.446) 3.487 3.791 ( 13.955 8.057 5.068) 16.892 3.856 ( 4.374 2.526 -2.471) 5.623 4.112 ( 6.489 3.746 -4.291) 8.634 7.532 ( -5.495 -3.172 12.422) 13.949 8.521 ( -4.678 -2.701 -7.079) 8.904 8.877 ( 2.219 1.281 -0.020) 2.562 9.101 ( 3.136 1.811 0.362) 3.639 9.612 ( 7.883 4.551 1.768) 9.273 9.854 ( 6.109 3.527 -3.961) 8.090 ======================= Grid point 727 (124/192) ======================= q-point: ( 0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( 10.352 5.977 -1.205) 12.014 2.038 ( 9.206 5.315 -1.901) 10.799 2.419 ( -3.161 -1.825 -9.699) 10.363 2.751 ( 3.844 2.220 1.605) 4.720 3.415 ( -0.164 -0.095 6.227) 6.230 3.462 ( 3.991 2.304 0.724) 4.664 3.852 ( -1.903 -1.098 0.174) 2.204 4.190 ( 17.853 10.307 2.761) 20.799 4.347 ( 12.833 7.409 -0.622) 14.831 7.498 ( 1.896 1.095 7.710) 8.015 8.423 ( -4.195 -2.422 -5.746) 7.515 8.930 ( 2.457 1.419 -1.174) 3.070 9.183 ( 4.095 2.364 1.645) 5.006 9.777 ( 6.841 3.949 0.521) 7.916 9.962 ( 3.749 2.164 -1.641) 4.630 ======================= Grid point 728 (125/192) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( 4.361 2.518 -4.338) 6.647 2.194 ( 4.947 2.856 -11.348) 12.705 2.365 ( 0.598 0.345 -3.705) 3.769 2.837 ( 3.875 2.237 3.814) 5.879 3.376 ( -2.703 -1.560 6.970) 7.636 3.554 ( 4.015 2.318 -0.220) 4.641 3.792 ( -3.228 -1.864 0.439) 3.754 4.508 ( 10.514 6.070 -0.521) 12.152 4.668 ( 14.562 8.407 2.357) 16.979 7.590 ( 5.778 3.336 3.973) 7.765 8.331 ( -4.047 -2.336 -4.141) 6.244 8.985 ( 2.301 1.329 -1.680) 3.144 9.279 ( 4.312 2.490 2.426) 5.539 9.916 ( 5.412 3.125 -0.054) 6.249 10.031 ( 2.602 1.502 -0.543) 3.053 ======================= Grid point 729 (126/192) ======================= q-point: ( 0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( -3.228 -1.863 -12.940) 13.466 2.239 ( 0.214 0.124 -5.005) 5.011 2.475 ( 5.835 3.369 -1.695) 6.947 2.925 ( 3.881 2.240 4.525) 6.368 3.320 ( -1.761 -1.016 6.577) 6.884 3.631 ( 2.599 1.500 -0.870) 3.124 3.715 ( -3.438 -1.985 0.754) 4.041 4.698 ( 6.847 3.953 1.255) 8.006 4.937 ( 8.796 5.079 -0.360) 10.163 7.730 ( 6.101 3.522 1.394) 7.181 8.243 ( -3.621 -2.090 -2.669) 4.960 9.029 ( 1.580 0.912 -1.607) 2.431 9.368 ( 3.471 2.004 2.615) 4.786 10.010 ( 2.659 1.535 1.580) 3.453 10.087 ( 2.631 1.519 -1.999) 3.637 ======================= Grid point 730 (127/192) ======================= q-point: ( 0.47 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( -3.327 -1.921 -9.758) 10.487 2.218 ( -1.835 -1.059 -3.754) 4.311 2.556 ( 1.081 0.624 -1.238) 1.758 3.004 ( 3.012 1.739 3.403) 4.865 3.311 ( 0.935 0.540 4.910) 5.027 3.651 ( -1.903 -1.099 0.993) 2.411 3.664 ( 0.304 0.176 -0.868) 0.936 4.819 ( 3.910 2.258 2.393) 5.110 5.053 ( 1.573 0.908 -2.301) 2.931 7.835 ( 2.489 1.437 -0.037) 2.874 8.182 ( -1.300 -0.750 -1.782) 2.330 9.051 ( 0.307 0.177 -1.218) 1.268 9.427 ( 1.679 0.969 2.326) 3.028 10.033 ( -0.365 -0.210 2.856) 2.887 10.147 ( 2.366 1.366 -3.318) 4.298 ======================= Grid point 731 (128/192) ======================= q-point: (-0.47 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( -3.401 -1.964 -6.461) 7.561 2.167 ( -2.644 -1.527 -1.402) 3.360 2.531 ( -2.894 -1.671 -0.165) 3.346 3.055 ( 1.514 0.874 1.083) 2.057 3.354 ( 2.765 1.596 2.720) 4.194 3.642 ( 1.059 0.611 1.372) 1.837 3.644 ( -2.087 -1.205 -0.074) 2.411 4.864 ( -0.308 -0.178 1.873) 1.907 5.016 ( -4.504 -2.600 -2.089) 5.604 7.818 ( -3.791 -2.189 0.604) 4.419 8.203 ( 2.854 1.648 -2.536) 4.158 9.042 ( -1.161 -0.670 -0.726) 1.525 9.440 ( -0.581 -0.336 1.714) 1.841 10.001 ( -2.425 -1.400 2.764) 3.934 10.183 ( 0.760 0.439 -3.395) 3.507 ======================= Grid point 732 (129/192) ======================= q-point: (-0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( -3.740 -2.159 -2.442) 4.961 2.097 ( -3.678 -2.123 1.391) 4.469 2.450 ( -3.803 -2.195 -1.113) 4.530 3.068 ( -0.440 -0.254 -1.957) 2.022 3.432 ( 4.059 2.344 0.996) 4.792 3.576 ( -3.721 -2.148 1.418) 4.525 3.690 ( 2.917 1.684 1.807) 3.822 4.774 ( -8.518 -4.918 -1.172) 9.905 4.881 ( -6.743 -3.893 1.256) 7.887 7.694 ( -6.600 -3.811 2.569) 8.042 8.284 ( 3.979 2.297 -3.995) 6.088 9.002 ( -2.299 -1.327 -0.229) 2.665 9.403 ( -2.657 -1.534 0.950) 3.212 9.928 ( -3.956 -2.284 2.466) 5.191 10.178 ( -1.204 -0.695 -3.294) 3.576 ======================= Grid point 733 (130/192) ======================= q-point: (-0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( -3.539 -2.043 2.244) 4.661 1.992 ( -5.911 -3.413 4.113) 7.969 2.378 ( -2.427 -1.401 -3.750) 4.681 3.033 ( -2.774 -1.602 -4.905) 5.859 3.488 ( -3.882 -2.241 2.962) 5.373 3.524 ( 3.738 2.158 -0.097) 4.317 3.760 ( 3.176 1.834 1.814) 4.092 4.504 ( -14.712 -8.494 0.121) 16.989 4.697 ( -10.290 -5.941 0.632) 11.899 7.547 ( -5.929 -3.423 5.274) 8.642 8.371 ( 3.732 2.155 -5.280) 6.815 8.944 ( -2.751 -1.588 0.283) 3.189 9.327 ( -3.986 -2.302 0.189) 4.607 9.827 ( -5.040 -2.910 2.221) 6.230 10.130 ( -3.089 -1.783 -3.243) 4.821 ======================= Grid point 734 (131/192) ======================= q-point: (-0.27 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( -2.924 -1.688 7.443) 8.173 1.825 ( -9.059 -5.230 6.464) 12.296 2.342 ( -0.988 -0.570 -6.261) 6.365 2.946 ( -4.830 -2.789 -6.509) 8.572 3.411 ( -2.869 -1.656 3.436) 4.773 3.573 ( -0.182 -0.105 -0.670) 0.703 3.817 ( 1.050 0.606 1.776) 2.151 4.149 ( -15.511 -8.955 3.085) 18.174 4.419 ( -14.047 -8.110 -2.478) 16.408 7.458 ( -1.393 -0.804 8.894) 9.038 8.451 ( 3.396 1.960 -6.343) 7.457 8.884 ( -2.524 -1.457 0.883) 3.045 9.232 ( -4.303 -2.484 -0.489) 4.993 9.703 ( -5.992 -3.460 2.304) 7.293 10.041 ( -4.817 -2.781 -3.679) 6.669 ======================= Grid point 735 (132/192) ======================= q-point: (-0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -11.377 -6.569 8.561) 15.680 1.726 ( -3.656 -2.111 11.732) 12.469 2.318 ( -1.501 -0.866 -5.381) 5.653 2.823 ( -5.927 -3.422 -6.787) 9.639 3.360 ( -1.714 -0.989 2.890) 3.502 3.454 ( -12.102 -6.987 3.829) 14.490 3.721 ( -8.003 -4.621 2.393) 9.546 3.940 ( -4.877 -2.816 -0.465) 5.651 4.118 ( -9.824 -5.672 -5.875) 12.774 7.512 ( 6.750 3.897 13.075) 15.221 8.528 ( 3.647 2.105 -7.071) 8.230 8.834 ( -1.886 -1.089 1.608) 2.707 9.140 ( -3.715 -2.145 -1.085) 4.425 9.557 ( -7.053 -4.072 2.766) 8.601 9.911 ( -7.047 -4.069 -5.008) 9.555 ======================= Grid point 736 (133/192) ======================= q-point: (-0.13 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -10.706 -6.181 10.694) 16.347 1.598 ( -8.790 -5.075 11.128) 15.061 2.275 ( -1.627 -0.939 3.774) 4.215 2.688 ( -5.956 -3.439 -6.682) 9.590 3.093 ( -17.505 -10.106 11.252) 23.134 3.332 ( -0.849 -0.490 2.268) 2.471 3.560 ( -7.467 -4.311 0.787) 8.658 3.749 ( -7.919 -4.572 -13.695) 16.468 4.077 ( 2.315 1.336 -2.157) 3.435 7.772 ( 16.390 9.463 15.931) 24.738 8.623 ( 4.994 2.883 -7.093) 9.142 8.800 ( -1.109 -0.640 2.359) 2.684 9.069 ( -2.604 -1.503 -1.610) 3.411 9.388 ( -8.052 -4.649 2.873) 9.731 9.710 ( -11.378 -6.569 -6.514) 14.664 ======================= Grid point 737 (134/192) ======================= q-point: (-0.07 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 480 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -5.622 -3.246 12.301) 13.910 1.328 ( -13.733 -7.929 9.078) 18.272 2.293 ( 3.904 2.254 15.952) 16.576 2.567 ( -4.577 -2.643 -6.349) 8.261 2.725 ( -14.695 -8.484 13.144) 21.464 3.320 ( -0.324 -0.187 1.933) 1.969 3.390 ( -6.330 -3.655 1.751) 7.516 3.659 ( -1.066 -0.616 -22.403) 22.436 4.138 ( 2.555 1.475 -1.330) 3.236 8.234 ( 24.149 13.942 13.179) 30.842 8.756 ( 6.667 3.849 -5.868) 9.680 8.784 ( -0.334 -0.193 2.889) 2.914 9.025 ( -1.379 -0.796 -1.993) 2.551 9.202 ( -8.250 -4.763 1.694) 9.676 9.376 ( -18.668 -10.778 -5.108) 22.153 ======================= Grid point 739 (135/192) ======================= q-point: ( 0.07 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 12.037 8.979 9.815) 17.940 1.509 ( 3.787 12.957 8.791) 16.109 2.308 ( 4.593 -1.324 7.935) 9.264 2.621 ( -0.206 8.330 -4.742) 9.588 2.976 ( 8.388 15.809 10.966) 20.989 3.336 ( 1.067 1.364 1.925) 2.589 3.503 ( 3.927 7.869 2.055) 9.031 3.697 ( 1.817 4.883 -16.478) 17.282 4.093 ( -1.424 -2.708 -1.936) 3.621 7.869 ( -11.245 -18.215 16.053) 26.757 8.661 ( -2.706 -6.204 -7.092) 9.804 8.817 ( 2.229 1.105 2.279) 3.374 9.039 ( 0.159 2.278 -1.625) 2.803 9.354 ( 6.181 7.862 2.493) 10.306 9.618 ( 5.968 13.412 -6.409) 16.018 ======================= Grid point 740 (136/192) ======================= q-point: ( 0.13 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 11.848 8.526 7.140) 16.250 1.705 ( 7.790 10.043 4.951) 13.641 2.378 ( 4.792 -2.673 -1.464) 5.679 2.709 ( 0.007 9.074 -4.597) 10.172 3.261 ( 8.093 10.149 8.141) 15.322 3.388 ( 1.831 4.839 1.651) 5.431 3.670 ( 8.634 7.367 3.509) 11.880 3.821 ( 4.313 6.707 -5.786) 9.852 4.071 ( 1.681 1.066 -3.723) 4.222 7.584 ( -6.693 -8.302 14.099) 17.677 8.556 ( -3.475 -4.411 -7.338) 9.239 8.871 ( 1.860 2.889 1.111) 3.611 9.080 ( 1.771 2.717 -0.694) 3.317 9.534 ( 7.005 5.931 2.346) 9.473 9.808 ( 4.835 6.926 -5.037) 9.834 ======================= Grid point 741 (137/192) ======================= q-point: ( 0.20 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 9.502 5.366 2.031) 11.100 1.976 ( 9.264 11.197 0.582) 14.544 2.395 ( 1.367 -4.465 -6.586) 8.073 2.789 ( -0.577 8.488 -2.696) 8.924 3.401 ( 2.728 2.583 5.898) 6.993 3.465 ( 0.507 5.225 0.963) 5.337 3.863 ( -0.064 -0.350 0.507) 0.620 4.002 ( 15.934 11.725 3.863) 20.157 4.225 ( 9.876 7.612 -2.958) 12.815 7.482 ( -0.199 -1.516 9.637) 9.757 8.459 ( -3.545 -3.547 -6.394) 8.126 8.934 ( 1.223 4.465 -0.284) 4.638 9.150 ( 3.072 3.243 0.672) 4.517 9.702 ( 6.844 4.650 1.323) 8.379 9.925 ( 3.450 3.461 -2.756) 5.610 ======================= Grid point 742 (138/192) ======================= q-point: ( 0.27 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 8.609 3.590 -5.325) 10.740 2.199 ( 5.226 9.530 -2.520) 11.158 2.358 ( -0.438 -3.010 -6.034) 6.758 2.858 ( -0.397 7.649 0.483) 7.675 3.406 ( -2.252 -0.915 6.380) 6.827 3.546 ( 2.294 6.436 0.426) 6.846 3.821 ( -2.487 -2.175 0.404) 3.328 4.375 ( 13.560 8.480 0.020) 15.993 4.496 ( 13.765 7.377 1.899) 15.733 7.528 ( 4.585 2.029 5.498) 7.441 8.366 ( -3.546 -3.436 -4.914) 6.966 8.996 ( 0.491 5.257 -1.244) 5.424 9.242 ( 3.736 3.590 1.839) 5.498 9.853 ( 6.065 3.864 0.444) 7.205 10.000 ( 2.713 1.727 -1.152) 3.416 ======================= Grid point 743 (139/192) ======================= q-point: ( 0.33 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 0.419 -0.949 -10.805) 10.855 2.318 ( -1.988 6.633 -6.219) 9.307 2.398 ( 6.858 3.056 -0.777) 7.549 2.927 ( 0.483 6.487 2.877) 7.113 3.346 ( -2.702 -1.403 6.264) 6.964 3.644 ( 1.122 6.919 -0.027) 7.009 3.749 ( -3.108 -2.598 0.645) 4.102 4.608 ( 8.217 4.193 0.212) 9.227 4.795 ( 12.979 4.340 0.924) 13.717 7.651 ( 6.612 2.844 2.464) 7.608 8.273 ( -3.341 -3.642 -3.403) 6.000 9.049 ( -0.288 5.127 -1.489) 5.347 9.338 ( 3.385 3.414 2.384) 5.366 9.974 ( 4.090 2.717 1.244) 5.065 10.057 ( 2.591 1.384 -1.620) 3.355 ======================= Grid point 744 (140/192) ======================= q-point: ( 0.40 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( -2.481 -0.828 -9.075) 9.445 2.316 ( -5.131 6.033 -5.046) 9.391 2.528 ( 3.953 2.106 -1.751) 4.809 2.997 ( 1.106 4.895 3.361) 6.040 3.308 ( -0.597 -0.172 5.140) 5.178 3.667 ( -2.378 -2.105 0.934) 3.310 3.717 ( -1.504 6.392 -0.368) 6.577 4.753 ( 5.837 1.525 1.734) 6.277 4.984 ( 6.857 -0.182 -1.518) 7.025 7.781 ( 5.424 1.701 0.437) 5.701 8.189 ( -2.095 -3.480 -2.164) 4.602 9.083 ( -1.289 4.414 -1.253) 4.766 9.414 ( 2.013 2.562 2.353) 4.019 10.031 ( 0.942 0.525 3.189) 3.367 10.121 ( 2.664 2.125 -3.485) 4.874 ======================= Grid point 745 (141/192) ======================= q-point: ( 0.47 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( -3.631 0.504 -6.672) 7.613 2.273 ( -6.559 5.758 -3.139) 9.275 2.555 ( -1.278 -0.637 -0.511) 1.517 3.055 ( 0.771 3.519 2.085) 4.162 3.322 ( 1.699 0.579 3.168) 3.641 3.626 ( 0.104 -1.190 1.324) 1.783 3.732 ( -4.286 6.236 -0.236) 7.570 4.832 ( 3.084 -1.048 2.093) 3.871 5.022 ( 0.189 -3.850 -2.443) 4.564 7.833 ( -0.164 -1.529 -0.060) 1.539 8.159 ( 2.112 -1.544 -1.993) 3.289 9.089 ( -2.611 3.620 -0.832) 4.540 9.450 ( -0.024 1.246 1.923) 2.291 10.025 ( -1.427 -0.578 3.264) 3.609 10.172 ( 1.269 1.235 -3.652) 4.059 ======================= Grid point 747 (142/192) ======================= q-point: (-0.47 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( -4.936 1.063 -4.007) 6.446 2.212 ( -7.248 5.565 -0.294) 9.143 2.492 ( -3.821 -2.279 -0.330) 4.461 3.086 ( -0.634 2.266 -0.412) 2.388 3.369 ( 3.463 0.150 1.650) 3.839 3.649 ( 2.167 0.853 2.034) 3.092 3.697 ( -6.094 5.324 0.254) 8.096 4.821 ( -2.243 -4.125 0.469) 4.719 4.929 ( -4.691 -6.009 -0.787) 7.663 7.755 ( -4.999 -4.023 1.373) 6.562 8.220 ( 4.988 0.201 -3.243) 5.953 9.066 ( -4.017 3.062 -0.368) 5.064 9.437 ( -2.192 -0.110 1.245) 2.523 9.974 ( -3.461 -1.269 2.934) 4.711 10.184 ( -0.377 -0.479 -3.500) 3.553 ======================= Grid point 748 (143/192) ======================= q-point: (-0.40 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( -5.678 0.953 -0.735) 5.804 2.131 ( -8.761 5.102 2.750) 10.505 2.406 ( -3.197 -2.302 -2.310) 4.567 3.074 ( -2.643 0.873 -3.297) 4.315 3.434 ( 4.072 -0.786 1.543) 4.425 3.622 ( -6.890 4.997 1.262) 8.605 3.721 ( 3.423 1.564 1.712) 4.134 4.649 ( -11.178 -7.289 -1.074) 13.388 4.776 ( -6.534 -6.901 1.329) 9.595 7.616 ( -6.251 -3.995 3.599) 8.246 8.311 ( 5.044 0.553 -4.560) 6.822 9.017 ( -5.010 2.754 0.110) 5.718 9.378 ( -3.927 -1.173 0.467) 4.125 9.888 ( -4.937 -1.789 2.532) 5.830 10.152 ( -1.901 -2.095 -3.279) 4.331 ======================= Grid point 749 (144/192) ======================= q-point: (-0.33 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( -5.370 0.568 2.953) 6.155 2.007 ( -11.575 4.347 5.584) 13.567 2.350 ( -1.259 -1.399 -5.102) 5.438 3.012 ( -4.857 -0.474 -5.523) 7.370 3.454 ( -1.584 -0.535 3.531) 3.907 3.582 ( -1.853 2.513 -0.410) 3.149 3.793 ( 2.966 1.547 1.604) 3.710 4.338 ( -16.123 -7.977 1.527) 18.053 4.555 ( -11.076 -8.116 -0.618) 13.745 7.491 ( -4.229 -2.185 6.593) 8.132 8.396 ( 4.501 0.526 -5.694) 7.277 8.955 ( -5.203 2.529 0.628) 5.819 9.288 ( -4.776 -1.843 -0.263) 5.126 9.777 ( -5.953 -1.999 2.284) 6.683 10.082 ( -3.376 -3.062 -3.262) 5.605 ======================= Grid point 750 (145/192) ======================= q-point: (-0.27 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( -7.891 -0.141 6.013) 9.922 1.837 ( -11.888 3.525 8.786) 15.197 2.330 ( -0.500 -0.438 -6.409) 6.443 2.906 ( -6.460 -1.444 -6.549) 9.312 3.401 ( -3.701 0.045 3.976) 5.432 3.554 ( -4.200 -1.636 -0.300) 4.518 3.817 ( -4.018 -0.375 2.587) 4.794 4.008 ( -11.144 -5.395 2.698) 12.672 4.264 ( -13.615 -7.014 -3.994) 15.828 7.457 ( 1.835 0.548 10.403) 10.578 8.474 ( 4.251 0.522 -6.649) 7.909 8.895 ( -4.583 2.241 1.225) 5.247 9.189 ( -4.537 -2.131 -0.854) 5.085 9.650 ( -7.057 -1.681 2.439) 7.653 9.979 ( -5.217 -3.349 -3.964) 7.358 ======================= Grid point 751 (146/192) ======================= q-point: (-0.20 0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( -15.310 2.451 8.191) 17.536 1.702 ( -7.865 -0.739 10.354) 13.023 2.313 ( -1.890 1.052 -2.291) 3.151 2.773 ( -7.170 -2.216 -6.717) 10.071 3.296 ( -11.972 -5.076 7.589) 15.057 3.389 ( -7.670 0.510 2.568) 8.105 3.655 ( -8.220 -1.912 1.711) 8.611 3.860 ( -8.846 -4.170 -5.485) 11.213 4.066 ( -2.060 -0.480 -3.975) 4.503 7.579 ( 11.270 2.243 14.306) 18.350 8.555 ( 4.944 0.757 -7.252) 8.810 8.847 ( -3.433 1.880 1.862) 4.335 9.100 ( -3.437 -1.953 -1.311) 4.165 9.508 ( -8.530 -0.651 2.780) 8.995 9.835 ( -8.513 -3.208 -5.464) 10.613 ======================= Grid point 756 (147/192) ======================= q-point: ( 0.13 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 7.172 5.891 4.664) 10.387 1.918 ( 11.082 11.319 5.050) 16.626 2.338 ( 1.094 -1.460 -5.363) 5.664 2.871 ( 1.092 7.612 -5.921) 9.705 3.395 ( 2.093 4.475 5.689) 7.535 3.516 ( 0.662 6.031 0.229) 6.071 3.830 ( 5.544 4.947 3.164) 8.075 3.940 ( 3.805 9.307 1.429) 10.156 4.183 ( 5.041 10.442 -4.020) 12.272 7.471 ( -0.963 -3.052 10.651) 11.121 8.475 ( -2.742 -3.993 -6.688) 8.258 8.940 ( 3.826 3.985 1.105) 5.634 9.151 ( 1.066 4.493 -0.751) 4.679 9.649 ( 5.167 5.812 2.148) 8.068 9.927 ( 1.270 5.394 -3.690) 6.657 ======================= Grid point 757 (148/192) ======================= q-point: ( 0.20 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 8.743 4.942 -1.331) 10.131 2.194 ( 7.882 10.535 0.652) 13.174 2.327 ( 0.231 -2.215 -4.955) 5.433 2.955 ( -0.336 8.351 -3.561) 9.085 3.432 ( -1.295 0.107 5.676) 5.823 3.587 ( 1.741 7.604 0.363) 7.810 3.832 ( -1.538 -2.618 0.721) 3.120 4.242 ( 12.872 12.462 1.842) 18.011 4.387 ( 7.664 8.532 -0.484) 11.479 7.482 ( 2.764 1.475 6.687) 7.385 8.386 ( -3.212 -4.005 -5.499) 7.523 9.043 ( 2.071 6.466 0.073) 6.790 9.223 ( 2.545 4.060 0.342) 4.804 9.792 ( 5.794 4.653 1.546) 7.590 9.987 ( 1.213 3.068 -2.271) 4.006 ======================= Grid point 758 (149/192) ======================= q-point: ( 0.27 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 4.765 3.457 -8.217) 10.108 2.323 ( 3.272 0.923 -0.930) 3.524 2.385 ( 2.931 7.809 -2.218) 8.630 3.022 ( -1.624 8.904 -0.899) 9.095 3.381 ( -2.937 -1.535 5.212) 6.176 3.708 ( 1.679 9.877 0.797) 10.050 3.767 ( -2.500 -3.339 0.778) 4.243 4.517 ( 8.075 6.176 -0.700) 10.190 4.617 ( 12.057 4.926 1.609) 13.124 7.575 ( 5.362 2.802 3.470) 6.975 8.289 ( -3.371 -4.497 -4.122) 6.970 9.125 ( -0.604 7.647 -0.796) 7.712 9.313 ( 3.674 3.489 1.504) 5.285 9.926 ( 5.007 3.465 2.136) 6.453 10.035 ( 1.762 2.323 -2.392) 3.771 ======================= Grid point 759 (150/192) ======================= q-point: ( 0.33 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( -1.952 2.372 -8.018) 8.586 2.427 ( 2.291 4.101 -1.035) 4.811 2.482 ( 2.428 5.271 -3.320) 6.686 3.073 ( -2.242 8.335 1.004) 8.690 3.327 ( -1.832 -0.377 4.572) 4.940 3.685 ( -2.882 -3.520 0.899) 4.637 3.820 ( -0.548 10.289 0.572) 10.319 4.667 ( 5.832 1.709 0.646) 6.111 4.835 ( 9.930 -0.046 -0.672) 9.952 7.699 ( 6.058 2.139 1.124) 6.522 8.189 ( -2.858 -5.012 -2.845) 6.433 9.172 ( -2.246 7.134 -0.908) 7.534 9.403 ( 2.863 3.099 1.924) 4.637 10.009 ( 2.310 0.702 3.884) 4.573 10.103 ( 2.646 3.624 -3.905) 5.949 ======================= Grid point 760 (151/192) ======================= q-point: ( 0.40 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.163 ( -3.498 3.591 -5.659) 7.560 2.445 ( -4.998 6.581 -2.807) 8.728 2.556 ( 1.343 0.756 -1.145) 1.920 3.112 ( -1.871 7.003 1.737) 7.454 3.317 ( -0.055 1.181 2.998) 3.223 3.615 ( -1.129 -2.917 1.104) 3.317 3.883 ( -3.761 9.798 0.351) 10.501 4.754 ( 4.369 -1.419 1.239) 4.758 4.938 ( 4.761 -4.240 -2.019) 6.687 7.797 ( 3.318 0.068 -0.257) 3.328 8.111 ( -0.075 -4.399 -2.003) 4.834 9.190 ( -3.307 6.325 -0.643) 7.166 9.461 ( 0.853 2.093 1.784) 2.879 10.030 ( 0.324 -0.522 3.971) 4.018 10.171 ( 1.185 2.951 -3.937) 5.061 ======================= Grid point 761 (152/192) ======================= q-point: (-0.53 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( -5.079 4.243 -3.984) 7.724 2.407 ( -7.113 6.962 -1.514) 10.068 2.533 ( -3.120 -1.547 -0.093) 3.484 3.143 ( -2.003 5.612 0.716) 6.002 3.336 ( 0.953 0.925 1.648) 2.117 3.606 ( 2.357 -0.817 1.570) 2.948 3.882 ( -6.838 8.497 0.351) 10.913 4.781 ( 1.741 -3.885 0.939) 4.360 4.916 ( -0.860 -6.689 -1.921) 7.013 7.784 ( -2.762 -3.172 0.236) 4.213 8.126 ( 5.045 -1.788 -2.551) 5.929 9.184 ( -4.487 5.806 -0.286) 7.343 9.470 ( -1.353 0.594 1.323) 1.984 10.011 ( -1.791 -0.847 3.818) 4.301 10.193 ( -0.816 0.825 -3.884) 4.054 ======================= Grid point 762 (153/192) ======================= q-point: (-0.47 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( -6.856 4.086 -2.456) 8.351 2.344 ( -8.098 6.513 0.696) 10.415 2.446 ( -4.464 -1.998 -0.999) 4.991 3.145 ( -3.382 3.807 -1.500) 5.309 3.371 ( 2.735 0.125 1.755) 3.252 3.665 ( 4.027 0.898 1.930) 4.555 3.821 ( -8.861 6.520 0.475) 11.012 4.721 ( -4.370 -5.410 -0.647) 6.984 4.794 ( -4.535 -7.595 0.094) 8.846 7.676 ( -5.359 -3.707 1.928) 6.795 8.215 ( 6.219 -0.625 -3.720) 7.274 9.152 ( -5.803 5.470 0.141) 7.976 9.429 ( -3.214 -0.966 0.625) 3.413 9.954 ( -4.031 -0.723 3.418) 5.334 10.164 ( -2.068 -1.528 -3.657) 4.471 ======================= Grid point 763 (154/192) ======================= q-point: (-0.40 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( -7.625 3.653 -0.792) 8.491 2.257 ( -10.182 6.591 3.039) 12.504 2.362 ( -2.679 -2.063 -3.456) 4.835 3.100 ( -5.076 1.492 -3.596) 6.397 3.424 ( 3.221 -0.427 2.792) 4.285 3.713 ( -7.442 3.582 1.090) 8.331 3.752 ( 2.559 1.624 1.073) 3.215 4.519 ( -12.602 -5.313 -0.260) 13.678 4.631 ( -6.928 -7.158 0.550) 9.977 7.552 ( -5.420 -2.255 4.192) 7.213 8.311 ( 5.673 -0.352 -4.777) 7.425 9.095 ( -6.774 4.797 0.604) 8.323 9.348 ( -4.394 -2.091 -0.151) 4.869 9.865 ( -5.757 -0.305 2.783) 6.402 10.101 ( -2.665 -2.910 -3.211) 5.088 ======================= Grid point 764 (155/192) ======================= q-point: (-0.33 0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( -7.530 3.301 1.513) 8.360 2.118 ( -13.634 5.810 4.756) 15.564 2.326 ( 0.056 -0.961 -5.714) 5.795 3.005 ( -6.477 -0.866 -5.119) 8.301 3.449 ( -0.461 -0.472 4.639) 4.685 3.611 ( -5.665 0.163 -0.352) 5.678 3.820 ( 2.773 1.167 1.237) 3.253 4.223 ( -17.045 -3.063 2.182) 17.455 4.416 ( -11.214 -5.141 -1.269) 12.401 7.467 ( -2.726 -0.226 7.121) 7.628 8.397 ( 4.968 -0.333 -5.766) 7.618 9.020 ( -6.700 3.279 0.960) 7.521 9.248 ( -4.819 -2.242 -0.662) 5.356 9.760 ( -6.742 0.410 2.237) 7.116 10.021 ( -3.497 -2.800 -3.023) 5.405 ======================= Grid point 772 (156/192) ======================= q-point: ( 0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( 8.486 5.055 -3.046) 10.336 2.315 ( -0.299 1.040 -2.849) 3.048 2.369 ( 7.413 7.378 0.634) 10.478 3.105 ( 1.848 6.862 -2.919) 7.683 3.410 ( -2.468 -2.001 4.030) 5.132 3.748 ( 3.706 6.366 1.169) 7.458 3.772 ( -0.739 -1.327 0.733) 1.687 4.470 ( 6.843 10.801 -0.266) 12.789 4.540 ( 2.935 7.006 0.727) 7.630 7.536 ( 3.003 3.908 4.136) 6.434 8.301 ( -3.442 -4.770 -4.618) 7.479 9.169 ( 5.029 6.022 0.727) 7.880 9.303 ( 0.724 4.276 -0.233) 4.343 9.881 ( 4.549 4.279 2.768) 6.831 10.051 ( -0.097 3.660 -2.980) 4.720 ======================= Grid point 773 (157/192) ======================= q-point: ( 0.27 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( 2.189 5.291 -6.590) 8.730 2.356 ( 5.063 2.275 0.343) 5.561 2.515 ( 2.654 5.273 -1.246) 6.034 3.192 ( -0.529 8.297 -1.125) 8.389 3.354 ( -1.918 -0.994 3.857) 4.421 3.692 ( -2.444 -4.387 1.077) 5.136 3.911 ( 2.503 10.445 0.824) 10.773 4.612 ( 2.829 3.509 0.040) 4.508 4.687 ( 7.784 2.413 -0.499) 8.165 7.635 ( 4.380 3.366 1.752) 5.796 8.191 ( -3.568 -5.567 -3.462) 7.463 9.277 ( -0.694 7.671 -0.095) 7.703 9.370 ( 3.807 2.355 0.941) 4.574 9.974 ( 2.771 1.428 4.023) 5.090 10.105 ( 1.900 4.755 -3.847) 6.405 ======================= Grid point 774 (158/192) ======================= q-point: ( 0.33 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( -2.814 6.026 -4.298) 7.919 2.487 ( 5.496 2.345 -0.535) 6.000 2.568 ( -0.969 3.076 -1.713) 3.652 3.241 ( -3.170 8.432 0.532) 9.023 3.338 ( -0.435 1.749 2.660) 3.213 3.607 ( -2.119 -4.385 0.989) 4.969 4.026 ( -1.050 10.284 0.634) 10.356 4.675 ( 3.189 -0.636 0.252) 3.261 4.803 ( 6.080 -2.864 -1.618) 6.913 7.739 ( 4.363 2.069 0.004) 4.829 8.081 ( -2.387 -5.922 -2.456) 6.841 9.311 ( -3.052 6.793 -0.245) 7.451 9.453 ( 2.708 2.030 1.342) 3.641 10.009 ( 1.258 -0.375 4.067) 4.273 10.186 ( 1.567 4.441 -3.656) 5.962 ======================= Grid point 775 (159/192) ======================= q-point: ( 0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( -4.477 6.629 -2.952) 8.527 2.544 ( -3.848 1.599 -0.993) 4.284 2.558 ( 0.242 1.003 -0.447) 1.125 3.262 ( -3.586 7.791 1.467) 8.701 3.353 ( -0.946 2.484 0.948) 2.822 3.558 ( 1.192 -2.816 1.232) 3.297 4.069 ( -4.913 8.751 0.461) 10.047 4.707 ( 2.600 -2.889 0.027) 3.886 4.834 ( 2.735 -6.000 -1.851) 6.849 7.791 ( -0.280 -0.545 -0.609) 0.864 8.028 ( 2.918 -3.945 -2.120) 5.346 9.315 ( -3.855 6.249 -0.043) 7.343 9.489 ( -0.089 0.710 1.176) 1.376 10.015 ( 0.122 -0.943 4.095) 4.204 10.227 ( -0.938 2.522 -3.633) 4.521 ======================= Grid point 777 (160/192) ======================= q-point: (-0.53 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( -6.581 6.463 -2.474) 9.550 2.460 ( -4.628 -2.559 -0.387) 5.303 2.545 ( -4.351 3.413 -0.471) 5.550 3.264 ( -4.636 6.131 0.294) 7.692 3.352 ( -0.253 0.391 1.231) 1.316 3.597 ( 4.481 -0.115 1.559) 4.746 4.031 ( -8.177 6.048 0.421) 10.179 4.703 ( 0.429 -3.545 0.021) 3.571 4.782 ( -1.720 -6.371 -1.586) 6.787 7.727 ( -4.360 -2.331 0.438) 4.963 8.094 ( 6.755 -1.358 -2.927) 7.486 9.301 ( -4.940 5.973 0.277) 7.756 9.465 ( -2.398 -1.340 0.717) 2.839 9.995 ( -1.497 -0.663 4.086) 4.402 10.203 ( -3.309 0.171 -3.763) 5.014 ======================= Grid point 778 (161/192) ======================= q-point: (-0.47 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( -8.458 5.396 -2.724) 10.396 2.365 ( -3.157 -2.490 -1.330) 4.235 2.482 ( -7.214 3.622 0.093) 8.073 3.214 ( -6.158 2.223 -1.686) 6.760 3.369 ( 2.325 -0.432 2.792) 3.659 3.682 ( 4.838 0.785 1.531) 5.135 3.917 ( -10.130 2.641 0.564) 10.483 4.646 ( -5.176 -1.497 -0.474) 5.409 4.659 ( -5.112 -5.324 -0.220) 7.384 7.626 ( -5.272 -1.182 2.070) 5.786 8.201 ( 6.736 -0.680 -3.792) 7.760 9.260 ( -6.627 5.017 0.760) 8.347 9.390 ( -3.544 -2.931 -0.028) 4.599 9.951 ( -3.685 0.536 3.838) 5.348 10.130 ( -3.981 -1.715 -3.738) 5.724 ======================= Grid point 789 (162/192) ======================= q-point: ( 0.27 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( 4.323 5.969 -3.579) 8.193 2.404 ( 2.696 2.919 0.287) 3.984 2.587 ( 1.882 2.085 -0.727) 2.901 3.332 ( 1.685 5.656 -0.666) 5.939 3.349 ( 0.859 0.659 2.887) 3.083 3.600 ( -2.424 -4.873 1.210) 5.575 4.092 ( 4.264 7.704 0.436) 8.817 4.656 ( -0.752 1.190 0.208) 1.423 4.718 ( 1.726 0.913 -1.917) 2.737 7.706 ( 2.697 3.960 0.336) 4.803 8.077 ( -3.933 -6.044 -2.872) 7.762 9.400 ( 5.309 2.595 0.906) 5.978 9.413 ( -1.475 4.168 0.112) 4.423 9.991 ( 0.781 0.564 4.087) 4.199 10.200 ( 2.013 4.438 -3.557) 6.033 ======================= Grid point 790 (163/192) ======================= q-point: ( 0.33 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.400 ( -3.086 7.278 -1.468) 8.040 2.519 ( 5.455 0.923 -0.590) 5.564 2.591 ( -1.748 -0.764 -0.567) 1.990 3.359 ( -0.671 3.790 2.122) 4.395 3.414 ( -0.371 5.274 0.203) 5.291 3.518 ( -1.121 -4.628 1.048) 4.876 4.196 ( -0.517 6.657 0.214) 6.681 4.658 ( 0.714 -0.554 -0.668) 1.124 4.735 ( 2.273 -3.887 -1.747) 4.830 7.787 ( 2.113 3.052 -0.888) 3.817 7.966 ( -1.520 -5.825 -2.106) 6.378 9.422 ( -2.330 4.432 0.255) 5.014 9.481 ( 2.095 0.742 0.883) 2.391 10.001 ( 0.414 -0.443 4.098) 4.143 10.260 ( 0.441 2.848 -3.301) 4.382 ======================= Grid point 791 (164/192) ======================= q-point: (-0.60 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 900 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( -4.857 7.057 -1.317) 8.668 2.501 ( -4.246 -3.926 -0.312) 5.791 2.595 ( 0.999 0.848 -0.581) 1.434 3.367 ( -2.221 2.104 2.449) 3.918 3.413 ( -4.464 2.898 -0.502) 5.346 3.516 ( 4.309 -1.154 1.319) 4.651 4.197 ( -5.419 3.720 0.185) 6.576 4.665 ( 0.784 -1.088 -0.740) 1.532 4.729 ( 1.702 -3.786 -1.715) 4.491 7.783 ( -3.949 -0.089 -0.763) 4.023 7.969 ( 6.075 -1.824 -2.237) 6.726 9.420 ( -2.957 4.208 0.403) 5.159 9.483 ( -1.370 -1.438 0.721) 2.113 9.999 ( -0.012 -0.472 4.118) 4.145 10.262 ( -2.445 0.903 -3.334) 4.232 ======================= Grid point 805 (165/192) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 308 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( -0.000 0.000 0.709) 0.709 2.542 ( -1.625 -3.249 -1.028) 3.776 2.542 ( 1.625 3.249 -1.028) 3.776 3.432 ( -1.766 -3.531 1.531) 4.235 3.432 ( 1.766 3.531 1.531) 4.235 3.473 ( 0.000 0.000 0.184) 0.184 4.265 ( -0.000 -0.000 -0.057) 0.057 4.671 ( -0.924 -1.848 -1.395) 2.493 4.671 ( 0.924 1.848 -1.395) 2.493 7.862 ( -2.119 -4.239 -1.598) 5.001 7.862 ( 2.119 4.239 -1.598) 5.001 9.477 ( -0.592 -1.184 0.571) 1.442 9.477 ( 0.592 1.184 0.571) 1.442 9.996 ( -0.000 -0.000 4.158) 4.158 10.288 ( -0.000 -0.000 -3.186) 3.186 ======================= Grid point 964 (166/192) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 0.000 0.000 0.000) 0.000 1.225 ( 0.000 -0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 -0.000 0.000) 0.000 3.055 ( 0.000 0.000 0.000) 0.000 3.136 ( 0.000 0.000 -0.000) 0.000 3.334 ( 0.000 0.000 0.000) 0.000 3.334 ( 0.000 -0.000 0.000) 0.000 4.163 ( -0.000 0.000 0.000) 0.000 8.763 ( 0.000 0.000 0.000) 0.000 8.818 ( -0.000 0.000 0.000) 0.000 8.818 ( 0.000 -0.000 0.000) 0.000 8.982 ( 0.000 0.000 0.000) 0.000 8.982 ( 0.000 -0.000 0.000) 0.000 9.078 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 966 (167/192) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 6.521 3.765 -3.252) 8.202 1.387 ( 12.292 7.097 3.005) 14.508 2.417 ( -1.752 -1.011 -2.826) 3.476 2.478 ( 3.461 1.998 2.304) 4.613 3.164 ( 3.085 1.781 5.678) 6.703 3.176 ( 10.323 5.960 -5.135) 12.979 3.338 ( 0.423 0.244 -0.004) 0.489 3.408 ( 6.122 3.534 0.019) 7.069 4.129 ( -2.712 -1.566 0.002) 3.132 8.365 ( -21.244 -12.265 0.787) 24.543 8.691 ( -7.451 -4.302 -0.841) 8.645 8.822 ( 0.372 0.214 -0.634) 0.766 8.997 ( 1.373 0.793 0.459) 1.651 9.229 ( 9.532 5.503 -0.777) 11.034 9.317 ( 16.221 9.365 0.947) 18.755 ======================= Grid point 968 (168/192) ======================= q-point: ( 0.13 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 10.368 5.986 -5.208) 13.056 1.665 ( 10.770 6.218 3.775) 12.996 2.367 ( -2.494 -1.440 -5.971) 6.629 2.581 ( 5.390 3.112 3.942) 7.367 3.288 ( 7.690 4.440 2.854) 9.327 3.355 ( 1.166 0.673 -0.157) 1.356 3.483 ( 15.748 9.092 -1.610) 18.255 3.590 ( 10.153 5.862 1.402) 11.807 4.063 ( -2.636 -1.522 -0.118) 3.046 7.933 ( -16.413 -9.476 0.388) 18.956 8.545 ( -5.367 -3.099 -0.524) 6.220 8.836 ( 0.891 0.515 -1.102) 1.508 9.043 ( 2.714 1.567 0.872) 3.253 9.435 ( 8.518 4.918 -1.559) 9.958 9.627 ( 11.408 6.587 1.624) 13.273 ======================= Grid point 970 (169/192) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 10.668 6.159 -6.108) 13.749 1.845 ( 5.595 3.230 0.749) 6.504 2.315 ( -1.958 -1.131 -6.079) 6.486 2.707 ( 5.619 3.244 4.993) 8.187 3.393 ( 2.272 1.312 -0.607) 2.693 3.456 ( 5.842 3.373 3.962) 7.824 3.786 ( 9.584 5.534 -4.346) 11.890 3.887 ( 14.100 8.140 4.794) 16.972 4.063 ( 5.986 3.456 -0.409) 6.924 7.655 ( -8.136 -4.697 -0.647) 9.417 8.446 ( -3.670 -2.119 0.302) 4.248 8.863 ( 1.558 0.900 -1.340) 2.243 9.117 ( 3.879 2.240 1.211) 4.640 9.608 ( 6.981 4.030 -2.102) 8.330 9.837 ( 7.607 4.392 2.142) 9.041 ======================= Grid point 972 (170/192) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 2.981 1.721 -5.958) 6.881 1.953 ( 8.011 4.625 -6.383) 11.239 2.292 ( 0.291 0.168 -2.136) 2.162 2.827 ( 5.035 2.907 5.697) 8.140 3.456 ( 3.286 1.897 -1.318) 4.017 3.521 ( 0.141 0.082 4.508) 4.511 3.845 ( -1.623 -0.937 -0.998) 2.123 4.198 ( 14.515 8.380 -1.675) 16.844 4.368 ( 16.232 9.372 2.526) 18.913 7.565 ( -0.315 -0.182 -1.349) 1.397 8.372 ( -3.118 -1.800 1.019) 3.742 8.905 ( 2.170 1.253 -1.342) 2.843 9.213 ( 4.562 2.634 1.397) 5.450 9.753 ( 5.989 3.458 -2.578) 7.381 9.977 ( 4.995 2.884 2.727) 6.380 ======================= Grid point 974 (171/192) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( 0.968 0.559 -9.455) 9.521 2.090 ( 4.238 2.447 -5.781) 7.574 2.340 ( 3.953 2.282 0.326) 4.576 2.931 ( 4.149 2.396 5.567) 7.345 3.483 ( -2.980 -1.721 4.111) 5.361 3.535 ( 3.532 2.039 -1.821) 4.467 3.788 ( -3.097 -1.788 -0.924) 3.693 4.503 ( 12.201 7.044 0.002) 14.089 4.697 ( 12.514 7.225 0.708) 14.467 7.617 ( 4.386 2.533 -1.436) 5.265 8.302 ( -3.194 -1.844 1.381) 3.938 8.957 ( 2.381 1.375 -1.129) 2.972 9.316 ( 4.401 2.541 1.323) 5.252 9.878 ( 5.196 3.000 -2.962) 6.691 10.066 ( 2.998 1.731 3.233) 4.737 ======================= Grid point 976 (172/192) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( -0.039 -0.023 -6.520) 6.520 2.150 ( 1.449 0.837 -4.029) 4.363 2.449 ( 5.070 2.927 -0.861) 5.917 3.009 ( 2.766 1.597 4.051) 5.159 3.413 ( -2.834 -1.636 3.022) 4.454 3.606 ( 2.696 1.557 -1.587) 3.494 3.715 ( -3.190 -1.842 -0.756) 3.760 4.734 ( 8.301 4.793 2.375) 9.875 4.915 ( 6.823 3.939 -1.780) 8.077 7.733 ( 5.329 3.077 -1.150) 6.260 8.230 ( -3.148 -1.818 1.312) 3.865 9.007 ( 1.898 1.096 -0.748) 2.315 9.403 ( 3.215 1.856 0.950) 3.832 9.983 ( 4.085 2.359 -3.087) 5.637 10.112 ( 1.194 0.689 3.361) 3.633 ======================= Grid point 978 (173/192) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( -0.086 -0.049 -2.139) 2.141 2.167 ( 0.250 0.144 -1.438) 1.467 2.537 ( 2.234 1.290 -0.741) 2.684 3.051 ( 0.964 0.557 1.468) 1.843 3.370 ( -0.915 -0.528 1.174) 1.579 3.649 ( 1.002 0.579 -0.622) 1.314 3.658 ( -1.547 -0.893 -0.300) 1.812 4.867 ( 3.215 1.856 1.903) 4.172 5.008 ( 1.800 1.039 -1.668) 2.665 7.830 ( 2.663 1.538 -0.527) 3.120 8.171 ( -1.708 -0.986 0.631) 2.070 9.037 ( 0.729 0.421 -0.261) 0.881 9.453 ( 1.181 0.682 0.346) 1.407 10.055 ( 2.036 1.175 -2.176) 3.203 10.122 ( -0.185 -0.107 2.292) 2.302 ======================= Grid point 996 (174/192) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 6.315 10.938 0.000) 12.630 1.584 ( 6.477 11.219 0.000) 12.955 2.378 ( -1.521 -2.634 0.000) 3.042 2.556 ( 3.213 5.565 -0.000) 6.426 3.245 ( 3.891 6.739 0.000) 7.781 3.346 ( 1.658 2.872 -0.000) 3.316 3.396 ( 7.808 13.523 -0.000) 15.615 3.526 ( 4.775 8.271 0.000) 9.550 4.080 ( -1.748 -3.028 0.000) 3.497 8.036 ( -10.557 -18.285 0.000) 21.114 8.577 ( -3.506 -6.073 0.000) 7.013 8.842 ( 0.832 1.442 0.000) 1.665 9.021 ( 1.188 2.057 0.000) 2.376 9.384 ( 5.144 8.910 0.000) 10.289 9.552 ( 7.216 12.498 0.000) 14.432 ======================= Grid point 998 (175/192) ======================= q-point: ( 0.13 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 6.872 12.627 -4.389) 15.031 1.776 ( 6.798 4.919 2.519) 8.761 2.327 ( -1.516 -2.312 -3.382) 4.368 2.677 ( 3.958 6.252 2.292) 7.746 3.390 ( 1.312 3.086 -0.366) 3.373 3.404 ( 5.588 6.545 2.169) 8.875 3.700 ( 9.141 11.810 -4.664) 15.645 3.742 ( 12.062 9.921 4.887) 16.365 4.037 ( 0.110 -0.240 -0.251) 0.364 7.730 ( -8.447 -9.998 -0.151) 13.089 8.474 ( -3.017 -3.854 0.004) 4.895 8.875 ( 0.394 3.237 -0.785) 3.355 9.080 ( 3.102 2.458 0.689) 4.018 9.550 ( 5.582 6.337 -1.082) 8.514 9.766 ( 6.727 7.060 1.095) 9.814 ======================= Grid point 1000 (176/192) ======================= q-point: ( 0.20 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 4.435 3.718 -4.226) 7.166 1.952 ( 5.651 10.500 -2.643) 12.214 2.290 ( -0.555 -1.103 -3.005) 3.249 2.802 ( 3.545 6.195 3.821) 8.096 3.453 ( 1.430 4.754 -1.368) 5.150 3.510 ( 2.035 1.735 4.077) 4.876 3.856 ( 0.074 0.809 -1.328) 1.556 4.045 ( 13.557 9.305 -0.247) 16.444 4.202 ( 13.419 9.801 1.457) 16.681 7.575 ( -2.517 -3.071 -0.855) 4.062 8.396 ( -2.529 -2.986 0.572) 3.954 8.919 ( 0.245 4.718 -1.148) 4.862 9.169 ( 4.145 3.083 1.151) 5.293 9.695 ( 5.380 4.829 -1.914) 7.479 9.918 ( 5.314 3.666 1.971) 6.751 ======================= Grid point 1002 (177/192) ======================= q-point: ( 0.27 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 2.869 1.653 -6.958) 7.706 2.121 ( 1.701 10.554 -5.617) 12.076 2.300 ( 2.384 0.730 -0.056) 2.494 2.912 ( 2.698 5.647 4.646) 7.794 3.488 ( -1.072 -1.301 1.066) 1.995 3.555 ( 1.025 6.058 1.375) 6.296 3.817 ( -2.581 -1.931 -0.806) 3.323 4.362 ( 12.953 8.319 -1.062) 15.431 4.533 ( 14.414 7.112 1.687) 16.162 7.573 ( 2.822 1.056 -1.231) 3.255 8.325 ( -2.514 -3.039 1.061) 4.084 8.973 ( 0.121 5.538 -1.144) 5.656 9.273 ( 4.291 3.407 1.297) 5.630 9.827 ( 5.013 4.207 -2.607) 7.045 10.021 ( 4.006 1.602 2.782) 5.134 ======================= Grid point 1004 (178/192) ======================= q-point: ( 0.33 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 0.435 2.003 -6.668) 6.976 2.210 ( -1.920 8.645 -5.204) 10.272 2.387 ( 5.431 2.573 -0.065) 6.010 2.999 ( 1.715 4.547 4.254) 6.459 3.429 ( -2.364 -3.028 2.319) 4.487 3.638 ( 0.170 7.962 -0.546) 7.982 3.747 ( -3.068 -2.489 -0.839) 4.039 4.623 ( 10.137 5.095 1.288) 11.418 4.797 ( 10.778 2.878 -0.654) 11.175 7.665 ( 5.502 2.285 -1.175) 6.072 8.251 ( -2.546 -3.447 1.237) 4.460 9.026 ( -0.253 5.516 -0.875) 5.591 9.372 ( 3.479 3.090 1.093) 4.780 9.944 ( 4.176 3.819 -3.106) 6.455 10.086 ( 2.562 0.403 3.362) 4.246 ======================= Grid point 1006 (179/192) ======================= q-point: ( 0.40 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( -1.066 2.752 -3.353) 4.467 2.239 ( -3.624 7.482 -2.933) 8.816 2.500 ( 4.242 2.351 -1.069) 4.967 3.056 ( 0.462 3.221 2.563) 4.142 3.372 ( -1.230 -2.016 1.538) 2.818 3.674 ( -2.265 -2.252 -0.344) 3.213 3.704 ( -1.761 7.786 -0.735) 8.017 4.796 ( 6.537 1.324 2.476) 7.115 4.947 ( 5.805 -0.542 -2.061) 6.183 7.778 ( 4.974 1.468 -0.832) 5.253 8.177 ( -1.819 -3.550 0.969) 4.105 9.067 ( -1.064 4.839 -0.461) 4.976 9.443 ( 1.782 2.134 0.615) 2.847 10.036 ( 2.668 3.079 -3.243) 5.207 10.114 ( 0.807 -0.362 3.435) 3.547 ======================= Grid point 1008 (180/192) ======================= q-point: ( 0.47 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( -1.726 2.989 0.000) 3.451 2.243 ( -4.122 7.140 0.000) 8.244 2.551 ( -0.061 0.105 0.000) 0.121 3.076 ( -1.187 2.055 0.000) 2.373 3.352 ( 0.480 -0.831 0.000) 0.960 3.640 ( 0.522 -0.904 0.000) 1.043 3.728 ( -3.987 6.905 0.000) 7.974 4.860 ( 1.451 -2.514 0.000) 2.903 4.990 ( 1.614 -2.795 0.000) 3.227 7.833 ( 0.662 -1.146 0.000) 1.324 8.140 ( 1.221 -2.115 0.000) 2.443 9.081 ( -2.298 3.981 0.000) 4.597 9.469 ( -0.473 0.820 0.000) 0.946 10.081 ( -0.844 1.462 0.000) 1.688 10.112 ( 0.433 -0.751 -0.000) 0.867 ======================= Grid point 1030 (181/192) ======================= q-point: ( 0.13 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 2.297 3.978 0.000) 4.593 1.955 ( 7.599 13.162 -0.000) 15.198 2.289 ( -0.782 -1.355 0.000) 1.564 2.807 ( 3.970 6.877 0.000) 7.941 3.473 ( 3.042 5.269 0.000) 6.084 3.497 ( 1.427 2.472 -0.000) 2.854 3.863 ( 0.814 1.411 0.000) 1.629 3.960 ( 8.196 14.196 0.000) 16.392 4.135 ( 6.566 11.372 0.000) 13.132 7.582 ( -2.762 -4.783 0.000) 5.523 8.402 ( -2.064 -3.575 0.000) 4.128 8.951 ( 2.530 4.381 0.000) 5.059 9.143 ( 2.336 4.045 0.000) 4.671 9.673 ( 3.649 6.321 0.000) 7.298 9.888 ( 3.099 5.367 0.000) 6.198 ======================= Grid point 1032 (182/192) ======================= q-point: ( 0.20 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( 2.805 4.081 -2.664) 5.623 2.181 ( 4.660 11.290 -1.442) 12.298 2.281 ( 0.548 0.422 -0.782) 1.044 2.935 ( 2.870 7.287 1.648) 8.004 3.498 ( -1.312 -1.434 0.322) 1.970 3.591 ( 3.062 7.836 0.876) 8.458 3.836 ( -1.990 -2.235 -0.349) 3.013 4.252 ( 10.650 11.394 -0.727) 15.613 4.393 ( 10.366 9.199 0.992) 13.894 7.547 ( 0.940 0.241 -0.486) 1.085 8.332 ( -2.239 -3.636 0.391) 4.287 9.036 ( 0.801 7.064 -0.678) 7.141 9.234 ( 3.995 3.464 0.746) 5.340 9.797 ( 4.162 5.680 -1.217) 7.146 9.976 ( 3.086 2.347 1.264) 4.078 ======================= Grid point 1034 (183/192) ======================= q-point: ( 0.27 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( 1.437 5.233 -4.522) 7.064 2.321 ( 3.471 1.694 -0.064) 3.863 2.330 ( 0.747 10.009 -2.889) 10.444 3.039 ( 0.947 7.279 2.434) 7.733 3.442 ( -2.387 -2.785 1.112) 3.833 3.719 ( 1.483 10.056 0.315) 10.170 3.769 ( -2.786 -3.018 -0.554) 4.144 4.512 ( 9.312 6.907 0.163) 11.594 4.636 ( 10.844 3.436 0.278) 11.379 7.604 ( 3.994 2.066 -0.760) 4.561 8.254 ( -2.448 -4.299 0.736) 5.002 9.109 ( -1.041 8.136 -0.810) 8.242 9.337 ( 4.330 3.023 0.968) 5.368 9.920 ( 3.896 5.469 -2.562) 7.187 10.040 ( 3.007 0.530 2.702) 4.077 ======================= Grid point 1036 (184/192) ======================= q-point: ( 0.33 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( -1.100 5.963 -3.014) 6.772 2.383 ( -2.125 7.795 -2.861) 8.571 2.444 ( 4.787 3.849 -0.817) 6.197 3.107 ( -0.852 6.611 2.225) 7.027 3.380 ( -1.925 -1.798 1.039) 2.832 3.689 ( -2.785 -3.392 -0.501) 4.417 3.826 ( -1.057 10.771 0.014) 10.823 4.692 ( 6.999 1.761 1.854) 7.452 4.813 ( 8.602 -0.905 -1.427) 8.766 7.704 ( 5.197 1.711 -0.751) 5.523 8.168 ( -2.191 -4.995 0.825) 5.516 9.158 ( -2.232 7.644 -0.529) 7.981 9.428 ( 2.962 2.585 0.686) 3.990 10.025 ( 2.757 4.154 -3.927) 6.347 10.088 ( 2.172 0.339 4.103) 4.655 ======================= Grid point 1038 (185/192) ======================= q-point: ( 0.40 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( -2.751 6.064 -0.877) 6.716 2.405 ( -4.477 8.597 -1.177) 9.764 2.539 ( 2.425 1.507 -0.672) 2.934 3.140 ( -2.272 5.670 0.972) 6.185 3.349 ( -0.696 -0.183 0.409) 0.827 3.624 ( -0.800 -2.764 -0.214) 2.885 3.886 ( -4.021 10.161 -0.023) 10.928 4.782 ( 4.232 -2.686 1.179) 5.149 4.904 ( 4.783 -3.653 -1.005) 6.101 7.791 ( 3.362 0.031 -0.397) 3.385 8.096 ( -0.174 -4.673 0.448) 4.697 9.183 ( -3.178 6.760 -0.170) 7.472 9.480 ( 0.681 1.612 0.236) 1.766 10.085 ( 1.639 0.297 -2.835) 3.288 10.118 ( -0.328 2.290 2.916) 3.722 ======================= Grid point 1062 (186/192) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 3.580 6.200 0.000) 7.160 2.290 ( 1.232 2.134 0.000) 2.464 2.382 ( 4.440 7.690 0.000) 8.880 3.074 ( 3.930 6.806 0.000) 7.859 3.450 ( -1.768 -3.062 0.000) 3.536 3.758 ( 4.780 8.280 0.000) 9.561 3.780 ( -1.683 -2.915 0.000) 3.366 4.465 ( 5.851 10.134 0.000) 11.701 4.549 ( 4.018 6.960 0.000) 8.036 7.579 ( 1.667 2.888 0.000) 3.334 8.253 ( -2.586 -4.480 0.000) 5.173 9.176 ( 3.882 6.724 0.000) 7.764 9.301 ( 2.086 3.613 0.000) 4.172 9.916 ( 3.751 6.497 0.000) 7.502 10.013 ( 0.930 1.611 -0.000) 1.860 ======================= Grid point 1064 (187/192) ======================= q-point: ( 0.27 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( 1.083 8.226 -1.491) 8.430 2.357 ( 4.636 2.114 -0.044) 5.095 2.495 ( 0.935 6.514 -1.012) 6.658 3.188 ( 0.931 7.831 0.722) 7.919 3.394 ( -1.629 -1.875 0.351) 2.508 3.700 ( -2.745 -4.122 -0.246) 4.958 3.921 ( 2.583 10.217 0.158) 10.540 4.623 ( 3.888 4.307 1.091) 5.904 4.673 ( 6.701 0.776 -0.897) 6.806 7.651 ( 3.348 2.737 -0.303) 4.335 8.159 ( -2.803 -5.430 0.318) 6.119 9.272 ( -1.315 8.187 -0.482) 8.306 9.385 ( 4.620 1.877 0.546) 5.017 10.028 ( 1.417 3.829 -4.118) 5.799 10.054 ( 3.384 2.514 4.191) 5.944 ======================= Grid point 1066 (188/192) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( -2.552 8.541 -0.625) 8.936 2.470 ( 4.947 2.526 -1.054) 5.654 2.546 ( -1.137 4.662 -0.615) 4.838 3.255 ( -2.271 8.349 0.847) 8.694 3.365 ( -0.902 0.332 0.175) 0.977 3.615 ( -2.108 -4.240 -0.253) 4.741 4.034 ( -1.134 10.105 0.114) 10.169 4.691 ( 3.233 -1.539 1.161) 3.764 4.775 ( 5.964 -2.733 -0.976) 6.633 7.736 ( 3.781 1.717 -0.367) 4.169 8.061 ( -1.909 -5.931 0.401) 6.244 9.306 ( -3.056 7.215 -0.230) 7.839 9.469 ( 2.778 1.598 0.287) 3.217 10.058 ( 1.280 -0.280 -0.971) 1.631 10.142 ( 1.511 4.520 1.053) 4.881 ======================= Grid point 1068 (189/192) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( -4.524 7.835 0.000) 9.047 2.536 ( -2.462 4.265 -0.000) 4.924 2.552 ( 0.122 -0.212 0.000) 0.245 3.277 ( -4.581 7.934 0.000) 9.161 3.362 ( -0.784 1.358 0.000) 1.568 3.570 ( 1.531 -2.652 0.000) 3.062 4.074 ( -4.990 8.643 0.000) 9.980 4.710 ( 2.303 -3.990 0.000) 4.607 4.813 ( 3.145 -5.447 0.000) 6.290 7.785 ( 0.286 -0.495 0.000) 0.572 8.007 ( 2.429 -4.207 0.000) 4.858 9.315 ( -3.787 6.559 0.000) 7.574 9.501 ( -0.217 0.375 0.000) 0.433 10.068 ( 0.695 -1.204 0.000) 1.391 10.178 ( -1.713 2.967 -0.000) 3.426 ======================= Grid point 1096 (190/192) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 458 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( 4.188 7.253 0.000) 8.375 2.407 ( 1.992 3.451 0.000) 3.985 2.581 ( 1.356 2.348 0.000) 2.711 3.325 ( 3.242 5.615 0.000) 6.484 3.377 ( 0.200 0.346 0.000) 0.400 3.612 ( -2.757 -4.774 0.000) 5.513 4.097 ( 4.305 7.456 0.000) 8.609 4.663 ( -0.062 -0.107 0.000) 0.124 4.693 ( 0.923 1.598 0.000) 1.845 7.710 ( 1.962 3.399 0.000) 3.925 8.048 ( -3.369 -5.836 0.000) 6.738 9.411 ( 2.623 4.542 -0.000) 5.245 9.413 ( 1.318 2.282 0.000) 2.635 10.045 ( 0.141 0.244 0.000) 0.282 10.152 ( 2.827 4.896 -0.000) 5.653 ======================= Grid point 1098 (191/192) ======================= q-point: ( 0.33 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 901 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.387 ( -3.400 8.451 0.191) 9.112 2.507 ( 5.497 1.302 -0.634) 5.685 2.588 ( -1.505 -0.502 0.138) 1.593 3.387 ( 0.263 2.832 0.642) 2.916 3.410 ( -1.455 5.775 -0.522) 5.979 3.529 ( -0.991 -4.461 -0.031) 4.570 4.199 ( -0.464 6.389 0.009) 6.406 4.656 ( 0.410 -1.393 0.298) 1.482 4.713 ( 2.537 -3.491 -0.257) 4.323 7.777 ( 1.841 2.738 -0.100) 3.301 7.946 ( -1.277 -5.721 0.105) 5.863 9.424 ( -2.342 4.675 -0.052) 5.230 9.490 ( 2.123 0.497 0.058) 2.181 10.049 ( 0.435 -0.476 -0.057) 0.647 10.220 ( 0.411 3.023 0.071) 3.052 ======================= Grid point 1128 (192/192) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 8.55e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.510 ( 0.000 -0.000 0.000) 0.000 2.532 ( -1.828 -3.656 0.000) 4.088 2.532 ( 1.828 3.656 0.000) 4.088 3.448 ( -1.649 -3.298 0.000) 3.687 3.448 ( 1.649 3.298 0.000) 3.687 3.475 ( -0.000 -0.000 0.000) 0.000 4.264 ( -0.000 -0.000 0.000) 0.000 4.657 ( -0.768 -1.536 0.000) 1.718 4.657 ( 0.768 1.536 0.000) 1.718 7.846 ( -1.966 -3.932 0.000) 4.396 7.846 ( 1.966 3.932 0.000) 4.396 9.483 ( -0.647 -1.293 0.000) 1.446 9.483 ( 0.647 1.293 0.000) 1.446 10.043 ( -0.000 -0.000 0.000) 0.000 10.250 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/27000 10.0 1854.160 1854.160 1881.904 0.000 0.000 0.000 3/27000 20.0 421.118 421.118 415.823 -0.000 0.000 0.000 3/27000 30.0 142.958 142.958 123.621 -0.000 -0.000 0.000 3/27000 40.0 80.591 80.591 64.870 -0.000 -0.000 -0.000 3/27000 50.0 56.124 56.124 43.673 -0.000 -0.000 -0.000 3/27000 60.0 43.166 43.166 32.965 -0.000 -0.000 -0.000 3/27000 70.0 35.048 35.048 26.468 -0.000 -0.000 -0.000 3/27000 80.0 29.448 29.448 22.091 -0.000 -0.000 -0.000 3/27000 90.0 25.353 25.353 18.942 -0.000 -0.000 -0.000 3/27000 100.0 22.237 22.237 16.572 -0.000 -0.000 -0.000 3/27000 110.0 19.795 19.795 14.729 -0.000 -0.000 -0.000 3/27000 120.0 17.836 17.836 13.258 -0.000 -0.000 -0.000 3/27000 130.0 16.233 16.233 12.057 -0.000 -0.000 -0.000 3/27000 140.0 14.899 14.899 11.059 -0.000 -0.000 -0.000 3/27000 150.0 13.772 13.772 10.217 -0.000 -0.000 -0.000 3/27000 160.0 12.808 12.808 9.498 -0.000 -0.000 -0.000 3/27000 170.0 11.974 11.974 8.876 -0.000 -0.000 -0.000 3/27000 180.0 11.246 11.246 8.333 -0.000 -0.000 -0.000 3/27000 190.0 10.604 10.604 7.855 -0.000 -0.000 -0.000 3/27000 200.0 10.034 10.034 7.430 -0.000 -0.000 -0.000 3/27000 210.0 9.524 9.524 7.050 -0.000 -0.000 -0.000 3/27000 220.0 9.066 9.066 6.708 -0.000 -0.000 -0.000 3/27000 230.0 8.650 8.650 6.399 -0.000 -0.000 -0.000 3/27000 240.0 8.273 8.273 6.118 -0.000 -0.000 -0.000 3/27000 250.0 7.928 7.928 5.862 -0.000 -0.000 -0.000 3/27000 260.0 7.612 7.612 5.626 -0.000 -0.000 -0.000 3/27000 270.0 7.320 7.320 5.410 -0.000 -0.000 -0.000 3/27000 280.0 7.051 7.051 5.209 -0.000 -0.000 -0.000 3/27000 290.0 6.802 6.802 5.024 -0.000 -0.000 -0.000 3/27000 300.0 6.570 6.570 4.851 -0.000 -0.000 -0.000 3/27000 310.0 6.353 6.353 4.691 -0.000 -0.000 -0.000 3/27000 320.0 6.151 6.151 4.541 -0.000 -0.000 -0.000 3/27000 330.0 5.962 5.962 4.400 -0.000 -0.000 -0.000 3/27000 340.0 5.784 5.784 4.268 -0.000 -0.000 -0.000 3/27000 350.0 5.617 5.617 4.144 -0.000 -0.000 -0.000 3/27000 360.0 5.459 5.459 4.027 -0.000 -0.000 -0.000 3/27000 370.0 5.310 5.310 3.916 -0.000 -0.000 -0.000 3/27000 380.0 5.169 5.169 3.812 -0.000 -0.000 -0.000 3/27000 390.0 5.036 5.036 3.713 -0.000 -0.000 -0.000 3/27000 400.0 4.909 4.909 3.619 -0.000 -0.000 -0.000 3/27000 410.0 4.789 4.789 3.530 -0.000 -0.000 -0.000 3/27000 420.0 4.675 4.675 3.445 -0.000 -0.000 -0.000 3/27000 430.0 4.566 4.566 3.364 -0.000 -0.000 -0.000 3/27000 440.0 4.462 4.462 3.287 -0.000 -0.000 -0.000 3/27000 450.0 4.363 4.363 3.214 -0.000 -0.000 -0.000 3/27000 460.0 4.268 4.268 3.144 -0.000 -0.000 -0.000 3/27000 470.0 4.177 4.177 3.076 -0.000 -0.000 -0.000 3/27000 480.0 4.090 4.090 3.012 -0.000 -0.000 -0.000 3/27000 490.0 4.007 4.007 2.950 -0.000 -0.000 -0.000 3/27000 500.0 3.927 3.927 2.891 -0.000 -0.000 -0.000 3/27000 510.0 3.850 3.850 2.834 -0.000 -0.000 -0.000 3/27000 520.0 3.776 3.776 2.780 -0.000 -0.000 -0.000 3/27000 530.0 3.705 3.705 2.727 -0.000 -0.000 -0.000 3/27000 540.0 3.637 3.637 2.677 -0.000 -0.000 -0.000 3/27000 550.0 3.571 3.571 2.628 -0.000 -0.000 -0.000 3/27000 560.0 3.508 3.508 2.581 -0.000 -0.000 -0.000 3/27000 570.0 3.446 3.446 2.536 -0.000 -0.000 -0.000 3/27000 580.0 3.387 3.387 2.492 -0.000 -0.000 -0.000 3/27000 590.0 3.330 3.330 2.450 -0.000 -0.000 -0.000 3/27000 600.0 3.275 3.275 2.409 -0.000 -0.000 -0.000 3/27000 610.0 3.222 3.222 2.370 -0.000 -0.000 -0.000 3/27000 620.0 3.170 3.170 2.332 -0.000 -0.000 -0.000 3/27000 630.0 3.120 3.120 2.295 -0.000 -0.000 -0.000 3/27000 640.0 3.072 3.072 2.259 -0.000 -0.000 -0.000 3/27000 650.0 3.025 3.025 2.224 -0.000 -0.000 -0.000 3/27000 660.0 2.979 2.979 2.191 -0.000 -0.000 -0.000 3/27000 670.0 2.935 2.935 2.158 -0.000 -0.000 -0.000 3/27000 680.0 2.892 2.892 2.126 -0.000 -0.000 -0.000 3/27000 690.0 2.850 2.850 2.096 -0.000 -0.000 -0.000 3/27000 700.0 2.810 2.810 2.066 -0.000 -0.000 -0.000 3/27000 710.0 2.771 2.771 2.037 -0.000 -0.000 -0.000 3/27000 720.0 2.733 2.733 2.009 -0.000 -0.000 -0.000 3/27000 730.0 2.695 2.695 1.981 -0.000 -0.000 -0.000 3/27000 740.0 2.659 2.659 1.954 -0.000 -0.000 -0.000 3/27000 750.0 2.624 2.624 1.929 -0.000 -0.000 -0.000 3/27000 760.0 2.590 2.590 1.903 -0.000 -0.000 -0.000 3/27000 770.0 2.556 2.556 1.879 -0.000 -0.000 -0.000 3/27000 780.0 2.524 2.524 1.855 -0.000 -0.000 -0.000 3/27000 790.0 2.492 2.492 1.831 -0.000 -0.000 -0.000 3/27000 800.0 2.461 2.461 1.808 -0.000 -0.000 -0.000 3/27000 810.0 2.431 2.431 1.786 -0.000 -0.000 -0.000 3/27000 820.0 2.402 2.402 1.765 -0.000 -0.000 -0.000 3/27000 830.0 2.373 2.373 1.743 -0.000 -0.000 -0.000 3/27000 840.0 2.345 2.345 1.723 -0.000 -0.000 -0.000 3/27000 850.0 2.318 2.318 1.703 -0.000 -0.000 -0.000 3/27000 860.0 2.291 2.291 1.683 -0.000 -0.000 -0.000 3/27000 870.0 2.265 2.265 1.664 -0.000 -0.000 -0.000 3/27000 880.0 2.239 2.239 1.645 -0.000 -0.000 -0.000 3/27000 890.0 2.214 2.214 1.626 -0.000 -0.000 -0.000 3/27000 900.0 2.190 2.190 1.608 -0.000 -0.000 -0.000 3/27000 910.0 2.166 2.166 1.591 -0.000 -0.000 -0.000 3/27000 920.0 2.143 2.143 1.574 -0.000 -0.000 -0.000 3/27000 930.0 2.120 2.120 1.557 -0.000 -0.000 -0.000 3/27000 940.0 2.097 2.097 1.540 -0.000 -0.000 -0.000 3/27000 950.0 2.076 2.076 1.524 -0.000 -0.000 -0.000 3/27000 960.0 2.054 2.054 1.508 -0.000 -0.000 -0.000 3/27000 970.0 2.033 2.033 1.493 -0.000 -0.000 -0.000 3/27000 980.0 2.013 2.013 1.478 -0.000 -0.000 -0.000 3/27000 990.0 1.992 1.992 1.463 -0.000 -0.000 -0.000 3/27000 1000.0 1.973 1.973 1.448 -0.000 -0.000 -0.000 3/27000 Thermal conductivity related properties were written into "kappa-m15158.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:25:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|