----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:18:04]------------------------- 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 4.045933579002114 0.000000000000000 0.000000000000000 b -2.022966789501057 3.503881261440324 0.000000000000000 c 0.000000000000000 0.000000000000000 7.092991600000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.62442513583176 15.999 2 O 0.33333333333333 0.66666666666667 0.37557486416824 15.999 *3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 *4 La 0.66666666666667 0.33333333333333 0.28772993492764 138.905 5 La 0.33333333333333 0.66666666666667 0.71227006507236 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.045933579002114 0.000000000000000 0.000000000000000 b -2.022966789501057 3.503881261440324 0.000000000000000 c 0.000000000000000 0.000000000000000 7.092991600000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.62442513583176 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.37557486416824 15.999 > 2 *3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 *4 La 0.66666666666667 0.33333333333333 0.28772993492764 138.905 > 4 5 La 0.33333333333333 0.66666666666667 0.71227006507236 138.905 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.137800737006341 0.000000000000000 0.000000000000000 b -6.068900368503170 10.511643784320972 0.000000000000000 c 0.000000000000000 0.000000000000000 14.185983200000001 Atomic positions (fractional): *1 O 0.22222222222222 0.11111111111111 0.31221256791588 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.31221256791588 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.31221256791588 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.31221256791588 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.31221256791588 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.31221256791588 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.31221256791588 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.31221256791588 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.31221256791588 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.81221256791588 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.81221256791588 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.81221256791588 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.81221256791588 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.81221256791588 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.81221256791588 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.81221256791588 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.81221256791588 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.81221256791588 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.18778743208412 15.999 > 2 20 O 0.44444444444444 0.22222222222222 0.18778743208412 15.999 > 2 21 O 0.77777777777778 0.22222222222222 0.18778743208412 15.999 > 2 22 O 0.11111111111111 0.55555555555556 0.18778743208412 15.999 > 2 23 O 0.44444444444444 0.55555555555556 0.18778743208412 15.999 > 2 24 O 0.77777777777778 0.55555555555556 0.18778743208412 15.999 > 2 25 O 0.11111111111111 0.88888888888889 0.18778743208412 15.999 > 2 26 O 0.44444444444444 0.88888888888889 0.18778743208412 15.999 > 2 27 O 0.77777777777778 0.88888888888889 0.18778743208412 15.999 > 2 28 O 0.11111111111111 0.22222222222222 0.68778743208412 15.999 > 2 29 O 0.44444444444444 0.22222222222222 0.68778743208412 15.999 > 2 30 O 0.77777777777778 0.22222222222222 0.68778743208412 15.999 > 2 31 O 0.11111111111111 0.55555555555556 0.68778743208412 15.999 > 2 32 O 0.44444444444444 0.55555555555556 0.68778743208412 15.999 > 2 33 O 0.77777777777778 0.55555555555556 0.68778743208412 15.999 > 2 34 O 0.11111111111111 0.88888888888889 0.68778743208412 15.999 > 2 35 O 0.44444444444444 0.88888888888889 0.68778743208412 15.999 > 2 36 O 0.77777777777778 0.88888888888889 0.68778743208412 15.999 > 2 *37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 3 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 3 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 3 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 3 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 3 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 3 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 3 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 3 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 3 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 3 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 3 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 3 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 3 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 3 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 3 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 3 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 3 *55 La 0.22222222222222 0.11111111111111 0.14386496746382 138.905 > 4 56 La 0.55555555555556 0.11111111111111 0.14386496746382 138.905 > 4 57 La 0.88888888888889 0.11111111111111 0.14386496746382 138.905 > 4 58 La 0.22222222222222 0.44444444444444 0.14386496746382 138.905 > 4 59 La 0.55555555555556 0.44444444444444 0.14386496746382 138.905 > 4 60 La 0.88888888888889 0.44444444444444 0.14386496746382 138.905 > 4 61 La 0.22222222222222 0.77777777777778 0.14386496746382 138.905 > 4 62 La 0.55555555555556 0.77777777777778 0.14386496746382 138.905 > 4 63 La 0.88888888888889 0.77777777777778 0.14386496746382 138.905 > 4 64 La 0.22222222222222 0.11111111111111 0.64386496746382 138.905 > 4 65 La 0.55555555555556 0.11111111111111 0.64386496746382 138.905 > 4 66 La 0.88888888888889 0.11111111111111 0.64386496746382 138.905 > 4 67 La 0.22222222222222 0.44444444444444 0.64386496746382 138.905 > 4 68 La 0.55555555555556 0.44444444444444 0.64386496746382 138.905 > 4 69 La 0.88888888888889 0.44444444444444 0.64386496746382 138.905 > 4 70 La 0.22222222222222 0.77777777777778 0.64386496746382 138.905 > 4 71 La 0.55555555555556 0.77777777777778 0.64386496746382 138.905 > 4 72 La 0.88888888888889 0.77777777777778 0.64386496746382 138.905 > 4 73 La 0.11111111111111 0.22222222222222 0.35613503253618 138.905 > 5 74 La 0.44444444444444 0.22222222222222 0.35613503253618 138.905 > 5 75 La 0.77777777777778 0.22222222222222 0.35613503253618 138.905 > 5 76 La 0.11111111111111 0.55555555555556 0.35613503253618 138.905 > 5 77 La 0.44444444444444 0.55555555555556 0.35613503253618 138.905 > 5 78 La 0.77777777777778 0.55555555555556 0.35613503253618 138.905 > 5 79 La 0.11111111111111 0.88888888888889 0.35613503253618 138.905 > 5 80 La 0.44444444444444 0.88888888888889 0.35613503253618 138.905 > 5 81 La 0.77777777777778 0.88888888888889 0.35613503253618 138.905 > 5 82 La 0.11111111111111 0.22222222222222 0.85613503253618 138.905 > 5 83 La 0.44444444444444 0.22222222222222 0.85613503253618 138.905 > 5 84 La 0.77777777777778 0.22222222222222 0.85613503253618 138.905 > 5 85 La 0.11111111111111 0.55555555555556 0.85613503253618 138.905 > 5 86 La 0.44444444444444 0.55555555555556 0.85613503253618 138.905 > 5 87 La 0.77777777777778 0.55555555555556 0.85613503253618 138.905 > 5 88 La 0.11111111111111 0.88888888888889 0.85613503253618 138.905 > 5 89 La 0.44444444444444 0.88888888888889 0.85613503253618 138.905 > 5 90 La 0.77777777777778 0.88888888888889 0.85613503253618 138.905 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7311089 -0.0000000 0.0000000 0.0000000 5.7311089 0.0000000 0.0000000 0.0000000 5.7932829 -------------------------- Born effective charges -------------------------- 1 O -2.8636333 0.0000000 0.0000000 0.0000000 -2.8636333 0.0000000 0.0000000 0.0000000 -3.0931601 2 O -2.8636333 0.0000000 0.0000000 0.0000000 -2.8636333 0.0000000 0.0000000 0.0000000 -3.0931601 3 Se -2.1722765 -0.0000000 0.0000000 0.0000000 -2.1722765 0.0000000 0.0000000 0.0000000 -2.4866336 4 La 3.9497716 0.0000000 0.0000000 0.0000000 3.9497716 0.0000000 0.0000000 0.0000000 4.3364769 5 La 3.9497716 0.0000000 0.0000000 0.0000000 3.9497716 0.0000000 0.0000000 0.0000000 4.3364769 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 198 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.133 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.146 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 198 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:18:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:18:08]------------------------- 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 4.045933579002114 0.000000000000000 0.000000000000000 b -2.022966789501057 3.503881261440324 0.000000000000000 c 0.000000000000000 0.000000000000000 7.092991600000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.62442513583176 15.999 2 O 0.33333333333333 0.66666666666667 0.37557486416824 15.999 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 4 La 0.66666666666667 0.33333333333333 0.28772993492764 138.905 5 La 0.33333333333333 0.66666666666667 0.71227006507236 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.137800737006341 0.000000000000000 0.000000000000000 b -6.068900368503170 10.511643784320972 0.000000000000000 c 0.000000000000000 0.000000000000000 14.185983200000001 Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.31221256791588 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.31221256791588 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.31221256791588 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.31221256791588 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.31221256791588 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.31221256791588 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.31221256791588 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.31221256791588 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.31221256791588 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.81221256791588 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.81221256791588 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.81221256791588 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.81221256791588 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.81221256791588 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.81221256791588 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.81221256791588 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.81221256791588 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.81221256791588 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.18778743208412 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.18778743208412 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.18778743208412 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.18778743208412 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.18778743208412 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.18778743208412 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.18778743208412 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.18778743208412 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.18778743208412 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.68778743208412 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.68778743208412 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.68778743208412 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.68778743208412 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.68778743208412 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.68778743208412 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.68778743208412 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.68778743208412 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.68778743208412 15.999 > 19 37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 37 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 37 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 37 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 37 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 37 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 37 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 37 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 37 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 37 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 37 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 37 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 37 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 37 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 37 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 37 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 37 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 37 55 La 0.22222222222222 0.11111111111111 0.14386496746382 138.905 > 55 56 La 0.55555555555556 0.11111111111111 0.14386496746382 138.905 > 55 57 La 0.88888888888889 0.11111111111111 0.14386496746382 138.905 > 55 58 La 0.22222222222222 0.44444444444444 0.14386496746382 138.905 > 55 59 La 0.55555555555556 0.44444444444444 0.14386496746382 138.905 > 55 60 La 0.88888888888889 0.44444444444444 0.14386496746382 138.905 > 55 61 La 0.22222222222222 0.77777777777778 0.14386496746382 138.905 > 55 62 La 0.55555555555556 0.77777777777778 0.14386496746382 138.905 > 55 63 La 0.88888888888889 0.77777777777778 0.14386496746382 138.905 > 55 64 La 0.22222222222222 0.11111111111111 0.64386496746382 138.905 > 55 65 La 0.55555555555556 0.11111111111111 0.64386496746382 138.905 > 55 66 La 0.88888888888889 0.11111111111111 0.64386496746382 138.905 > 55 67 La 0.22222222222222 0.44444444444444 0.64386496746382 138.905 > 55 68 La 0.55555555555556 0.44444444444444 0.64386496746382 138.905 > 55 69 La 0.88888888888889 0.44444444444444 0.64386496746382 138.905 > 55 70 La 0.22222222222222 0.77777777777778 0.64386496746382 138.905 > 55 71 La 0.55555555555556 0.77777777777778 0.64386496746382 138.905 > 55 72 La 0.88888888888889 0.77777777777778 0.64386496746382 138.905 > 55 73 La 0.11111111111111 0.22222222222222 0.35613503253618 138.905 > 73 74 La 0.44444444444444 0.22222222222222 0.35613503253618 138.905 > 73 75 La 0.77777777777778 0.22222222222222 0.35613503253618 138.905 > 73 76 La 0.11111111111111 0.55555555555556 0.35613503253618 138.905 > 73 77 La 0.44444444444444 0.55555555555556 0.35613503253618 138.905 > 73 78 La 0.77777777777778 0.55555555555556 0.35613503253618 138.905 > 73 79 La 0.11111111111111 0.88888888888889 0.35613503253618 138.905 > 73 80 La 0.44444444444444 0.88888888888889 0.35613503253618 138.905 > 73 81 La 0.77777777777778 0.88888888888889 0.35613503253618 138.905 > 73 82 La 0.11111111111111 0.22222222222222 0.85613503253618 138.905 > 73 83 La 0.44444444444444 0.22222222222222 0.85613503253618 138.905 > 73 84 La 0.77777777777778 0.22222222222222 0.85613503253618 138.905 > 73 85 La 0.11111111111111 0.55555555555556 0.85613503253618 138.905 > 73 86 La 0.44444444444444 0.55555555555556 0.85613503253618 138.905 > 73 87 La 0.77777777777778 0.55555555555556 0.85613503253618 138.905 > 73 88 La 0.11111111111111 0.88888888888889 0.85613503253618 138.905 > 73 89 La 0.44444444444444 0.88888888888889 0.85613503253618 138.905 > 73 90 La 0.77777777777778 0.88888888888889 0.85613503253618 138.905 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7311089 -0.0000000 0.0000000 0.0000000 5.7311089 0.0000000 0.0000000 0.0000000 5.7932829 -------------------------- Born effective charges -------------------------- 1 O -2.8636333 0.0000000 0.0000000 0.0000000 -2.8636333 0.0000000 0.0000000 0.0000000 -3.0931601 2 O -2.8636333 0.0000000 0.0000000 0.0000000 -2.8636333 0.0000000 0.0000000 0.0000000 -3.0931601 3 Se -2.1722765 -0.0000000 0.0000000 0.0000000 -2.1722765 0.0000000 0.0000000 0.0000000 -2.4866336 4 La 3.9497716 0.0000000 0.0000000 0.0000000 3.9497716 0.0000000 0.0000000 0.0000000 4.3364769 5 La 3.9497716 0.0000000 0.0000000 0.0000000 3.9497716 0.0000000 0.0000000 0.0000000 4.3364769 ---------------------------------------------------------------------------- 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[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:18:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:18:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.045933579002114 0.000000000000000 0.000000000000000 b -2.022966789501057 3.503881261440324 0.000000000000000 c 0.000000000000000 0.000000000000000 7.092991600000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.62442513583176 15.999 2 O 0.33333333333333 0.66666666666667 0.37557486416824 15.999 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 4 La 0.66666666666667 0.33333333333333 0.28772993492764 138.905 5 La 0.33333333333333 0.66666666666667 0.71227006507236 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.137800737006341 0.000000000000000 0.000000000000000 b -6.068900368503170 10.511643784320972 0.000000000000000 c 0.000000000000000 0.000000000000000 14.185983200000001 Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.31221256791588 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.31221256791588 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.31221256791588 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.31221256791588 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.31221256791588 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.31221256791588 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.31221256791588 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.31221256791588 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.31221256791588 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.81221256791588 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.81221256791588 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.81221256791588 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.81221256791588 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.81221256791588 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.81221256791588 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.81221256791588 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.81221256791588 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.81221256791588 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.18778743208412 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.18778743208412 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.18778743208412 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.18778743208412 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.18778743208412 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.18778743208412 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.18778743208412 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.18778743208412 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.18778743208412 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.68778743208412 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.68778743208412 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.68778743208412 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.68778743208412 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.68778743208412 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.68778743208412 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.68778743208412 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.68778743208412 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.68778743208412 15.999 > 19 37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 37 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 37 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 37 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 37 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 37 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 37 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 37 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 37 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 37 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 37 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 37 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 37 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 37 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 37 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 37 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 37 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 37 55 La 0.22222222222222 0.11111111111111 0.14386496746382 138.905 > 55 56 La 0.55555555555556 0.11111111111111 0.14386496746382 138.905 > 55 57 La 0.88888888888889 0.11111111111111 0.14386496746382 138.905 > 55 58 La 0.22222222222222 0.44444444444444 0.14386496746382 138.905 > 55 59 La 0.55555555555556 0.44444444444444 0.14386496746382 138.905 > 55 60 La 0.88888888888889 0.44444444444444 0.14386496746382 138.905 > 55 61 La 0.22222222222222 0.77777777777778 0.14386496746382 138.905 > 55 62 La 0.55555555555556 0.77777777777778 0.14386496746382 138.905 > 55 63 La 0.88888888888889 0.77777777777778 0.14386496746382 138.905 > 55 64 La 0.22222222222222 0.11111111111111 0.64386496746382 138.905 > 55 65 La 0.55555555555556 0.11111111111111 0.64386496746382 138.905 > 55 66 La 0.88888888888889 0.11111111111111 0.64386496746382 138.905 > 55 67 La 0.22222222222222 0.44444444444444 0.64386496746382 138.905 > 55 68 La 0.55555555555556 0.44444444444444 0.64386496746382 138.905 > 55 69 La 0.88888888888889 0.44444444444444 0.64386496746382 138.905 > 55 70 La 0.22222222222222 0.77777777777778 0.64386496746382 138.905 > 55 71 La 0.55555555555556 0.77777777777778 0.64386496746382 138.905 > 55 72 La 0.88888888888889 0.77777777777778 0.64386496746382 138.905 > 55 73 La 0.11111111111111 0.22222222222222 0.35613503253618 138.905 > 73 74 La 0.44444444444444 0.22222222222222 0.35613503253618 138.905 > 73 75 La 0.77777777777778 0.22222222222222 0.35613503253618 138.905 > 73 76 La 0.11111111111111 0.55555555555556 0.35613503253618 138.905 > 73 77 La 0.44444444444444 0.55555555555556 0.35613503253618 138.905 > 73 78 La 0.77777777777778 0.55555555555556 0.35613503253618 138.905 > 73 79 La 0.11111111111111 0.88888888888889 0.35613503253618 138.905 > 73 80 La 0.44444444444444 0.88888888888889 0.35613503253618 138.905 > 73 81 La 0.77777777777778 0.88888888888889 0.35613503253618 138.905 > 73 82 La 0.11111111111111 0.22222222222222 0.85613503253618 138.905 > 73 83 La 0.44444444444444 0.22222222222222 0.85613503253618 138.905 > 73 84 La 0.77777777777778 0.22222222222222 0.85613503253618 138.905 > 73 85 La 0.11111111111111 0.55555555555556 0.85613503253618 138.905 > 73 86 La 0.44444444444444 0.55555555555556 0.85613503253618 138.905 > 73 87 La 0.77777777777778 0.55555555555556 0.85613503253618 138.905 > 73 88 La 0.11111111111111 0.88888888888889 0.85613503253618 138.905 > 73 89 La 0.44444444444444 0.88888888888889 0.85613503253618 138.905 > 73 90 La 0.77777777777778 0.88888888888889 0.85613503253618 138.905 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.7311089 -0.0000000 0.0000000 0.0000000 5.7311089 0.0000000 0.0000000 0.0000000 5.7932829 -------------------------- Born effective charges -------------------------- 1 O -2.8636333 0.0000000 0.0000000 0.0000000 -2.8636333 0.0000000 0.0000000 0.0000000 -3.0931601 2 O -2.8636333 0.0000000 0.0000000 0.0000000 -2.8636333 0.0000000 0.0000000 0.0000000 -3.0931601 3 Se -2.1722765 -0.0000000 0.0000000 0.0000000 -2.1722765 0.0000000 0.0000000 0.0000000 -2.4866336 4 La 3.9497716 0.0000000 0.0000000 0.0000000 3.9497716 0.0000000 0.0000000 0.0000000 4.3364769 5 La 3.9497716 0.0000000 0.0000000 0.0000000 3.9497716 0.0000000 0.0000000 0.0000000 4.3364769 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.89, Number of G-points: 313, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/144) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 144 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 3.120 ( 0.000 0.000 0.000) 0.000 3.120 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 4.832 ( 0.000 0.000 0.000) 0.000 5.903 ( 0.000 0.000 0.000) 0.000 8.469 ( 0.000 0.000 0.000) 0.000 8.469 ( 0.000 0.000 0.000) 0.000 10.122 ( 0.000 0.000 0.000) 0.000 10.122 ( 0.000 0.000 0.000) 0.000 11.397 ( 0.000 0.000 0.000) 0.000 11.597 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/144) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 20.141 11.629 -7.574) 24.459 0.641 ( 26.850 15.502 -6.458) 31.669 1.008 ( 42.378 24.467 7.539) 49.512 3.136 ( 1.394 0.805 2.273) 2.785 3.244 ( 10.148 5.859 -1.944) 11.878 3.905 ( 0.467 0.269 -1.028) 1.160 4.326 ( 0.469 0.271 0.592) 0.802 4.807 ( -2.050 -1.183 0.909) 2.536 5.863 ( -3.301 -1.906 0.096) 3.813 8.446 ( -2.073 -1.197 1.232) 2.693 9.909 ( -15.519 -8.960 -2.643) 18.114 10.103 ( -1.500 -0.866 -0.988) 1.993 11.263 ( -10.647 -6.147 6.274) 13.803 11.785 ( 13.383 7.727 12.604) 19.941 13.061 ( 5.420 3.129 -15.133) 16.377 ======================= Grid point 2 (3/144) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 20.800 12.009 -7.215) 25.078 1.256 ( 25.258 14.583 -6.037) 29.784 1.983 ( 40.078 23.139 6.665) 46.755 3.181 ( 2.270 1.311 4.848) 5.512 3.560 ( 15.592 9.002 -4.780) 18.628 3.926 ( 1.366 0.789 -2.277) 2.770 4.338 ( 0.531 0.307 2.527) 2.600 4.744 ( -2.956 -1.706 1.899) 3.906 5.755 ( -5.597 -3.231 0.696) 6.500 8.361 ( -5.406 -3.121 1.905) 6.527 9.507 ( -17.014 -9.823 -1.160) 19.680 10.065 ( -1.306 -0.754 -1.546) 2.159 10.937 ( -16.221 -9.365 10.379) 21.414 12.117 ( 13.384 7.727 13.825) 20.736 13.214 ( 6.934 4.003 -21.387) 22.836 ======================= Grid point 3 (4/144) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 20.934 12.086 -7.107) 25.196 1.825 ( 22.989 13.273 -5.598) 27.130 2.875 ( 35.214 20.331 4.835) 40.949 3.235 ( 2.127 1.228 7.590) 7.978 3.905 ( 11.516 6.649 -11.380) 17.502 3.973 ( 2.692 1.554 -3.549) 4.718 4.356 ( 1.228 0.709 10.312) 10.410 4.698 ( 0.318 0.183 1.766) 1.804 5.617 ( -5.698 -3.289 1.928) 6.856 8.181 ( -9.997 -5.772 1.672) 11.664 9.150 ( -12.880 -7.436 1.004) 14.906 10.059 ( 0.999 0.577 -1.379) 1.798 10.529 ( -18.004 -10.394 8.891) 22.610 12.382 ( 8.918 5.149 12.538) 16.224 13.370 ( 6.064 3.501 -21.044) 22.179 ======================= Grid point 4 (5/144) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( 19.749 11.402 -7.481) 24.000 2.336 ( 20.446 11.804 -5.596) 24.263 3.273 ( 0.937 0.541 9.737) 9.797 3.607 ( 26.124 15.083 2.166) 30.243 4.025 ( -0.837 -0.484 -15.401) 15.431 4.050 ( 3.726 2.151 -4.126) 5.961 4.376 ( -0.342 -0.198 15.741) 15.746 4.831 ( 10.930 6.311 2.560) 12.878 5.513 ( -2.563 -1.480 3.161) 4.330 7.899 ( -13.516 -7.803 0.897) 15.632 8.912 ( -7.209 -4.162 2.324) 8.643 10.105 ( -17.775 -10.262 5.508) 21.251 10.114 ( 3.562 2.057 -0.775) 4.186 12.538 ( 4.566 2.636 10.282) 11.555 13.492 ( 4.300 2.483 -17.544) 18.233 ======================= Grid point 5 (6/144) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.360 ( 16.770 9.682 -8.103) 20.992 2.786 ( 17.773 10.261 -6.358) 21.484 3.274 ( -0.904 -0.522 10.550) 10.602 3.924 ( -6.522 -3.766 -5.378) 9.254 4.072 ( 12.760 7.367 -2.190) 14.895 4.139 ( 3.626 2.093 -3.542) 5.484 4.357 ( -0.690 -0.398 9.313) 9.347 5.125 ( 12.414 7.167 3.915) 14.860 5.513 ( 2.504 1.446 3.213) 4.322 7.575 ( -13.273 -7.663 0.275) 15.329 8.814 ( -1.067 -0.616 2.755) 3.018 9.701 ( -16.359 -9.445 2.156) 19.013 10.212 ( 4.315 2.491 -0.278) 4.990 12.609 ( 1.724 0.995 7.495) 7.755 13.572 ( 2.487 1.436 -12.550) 12.875 ======================= Grid point 6 (7/144) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.698 ( 11.452 6.612 -7.676) 15.290 3.170 ( 14.783 8.535 -7.343) 18.583 3.230 ( -2.712 -1.566 9.145) 9.666 3.735 ( -9.246 -5.338 1.938) 10.851 4.210 ( 2.232 1.289 -2.016) 3.272 4.243 ( 3.078 1.777 0.060) 3.555 4.350 ( -0.030 -0.017 2.469) 2.469 5.370 ( 7.713 4.453 2.139) 9.160 5.596 ( 3.510 2.026 2.213) 4.617 7.312 ( -8.333 -4.811 0.036) 9.622 8.862 ( 5.005 2.890 2.612) 6.342 9.343 ( -13.857 -8.000 -0.368) 16.005 10.300 ( 2.846 1.643 -0.058) 3.286 12.631 ( 0.396 0.229 4.033) 4.058 13.613 ( 1.069 0.617 -6.572) 6.687 ======================= Grid point 7 (8/144) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.851 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 -0.000) 0.000 3.454 ( 0.000 0.000 -0.000) 0.000 3.517 ( -0.000 -0.000 0.000) 0.000 4.238 ( 0.000 0.000 0.000) 0.000 4.272 ( 0.000 0.000 -0.000) 0.000 4.350 ( 0.000 0.000 -0.000) 0.000 5.464 ( 0.000 0.000 0.000) 0.000 5.642 ( 0.000 0.000 -0.000) 0.000 7.210 ( 0.000 0.000 0.000) 0.000 9.009 ( -0.000 -0.000 0.000) 0.000 9.091 ( 0.000 0.000 -0.000) 0.000 10.335 ( 0.000 0.000 -0.000) 0.000 12.635 ( 0.000 0.000 0.000) 0.000 13.625 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 16 (9/144) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 11.801 20.439 0.000) 23.601 1.126 ( 15.379 26.637 0.000) 30.758 1.717 ( 23.336 40.419 0.000) 46.671 3.177 ( 1.732 3.000 0.000) 3.464 3.450 ( 7.729 13.387 0.000) 15.459 3.926 ( 1.198 2.075 0.000) 2.396 4.333 ( 0.156 0.269 0.000) 0.311 4.762 ( -1.715 -2.970 0.000) 3.430 5.789 ( -2.981 -5.163 0.000) 5.962 8.397 ( -2.223 -3.851 0.000) 4.446 9.625 ( -10.096 -17.488 0.000) 20.193 10.039 ( -2.153 -3.730 0.000) 4.307 11.050 ( -8.001 -13.858 0.000) 16.001 12.056 ( 9.300 16.107 0.000) 18.599 13.151 ( 3.038 5.263 0.000) 6.077 ======================= Grid point 17 (10/144) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 16.807 17.846 -3.654) 24.785 1.666 ( 16.610 23.076 -3.402) 28.635 2.556 ( 28.711 31.315 3.173) 42.603 3.247 ( 1.224 4.953 4.077) 6.531 3.726 ( 10.239 5.408 -4.388) 12.383 4.013 ( 3.032 8.909 -2.738) 9.801 4.336 ( 0.667 -0.615 3.927) 4.030 4.702 ( -1.395 -1.907 1.124) 2.616 5.664 ( -4.560 -5.403 0.777) 7.113 8.276 ( -6.515 -5.528 0.999) 8.603 9.266 ( -11.489 -13.114 0.128) 17.435 9.974 ( 1.070 -6.917 -0.190) 7.002 10.730 ( -13.340 -10.379 4.551) 17.504 12.363 ( 6.472 14.702 8.585) 18.214 13.265 ( 6.051 0.947 -13.042) 14.408 ======================= Grid point 18 (11/144) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 17.557 16.398 -5.206) 24.581 2.174 ( 16.134 19.667 -4.373) 25.811 3.288 ( 7.927 9.872 5.649) 13.864 3.347 ( 17.545 18.616 4.459) 25.966 3.886 ( 7.075 -2.312 -7.477) 10.550 4.150 ( -1.354 8.822 -11.414) 14.489 4.361 ( 2.188 -0.098 15.132) 15.290 4.731 ( 5.903 3.681 1.310) 7.079 5.539 ( -3.495 -4.103 2.044) 5.764 8.049 ( -11.522 -7.317 0.870) 13.677 8.980 ( -7.848 -8.762 1.437) 11.850 9.921 ( 2.566 -12.477 1.301) 12.804 10.412 ( -13.853 -1.495 3.013) 14.256 12.566 ( 1.167 11.819 10.815) 16.064 13.379 ( 7.584 -2.468 -16.604) 18.420 ======================= Grid point 19 (12/144) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( 16.014 14.560 -6.479) 22.592 2.633 ( 14.849 16.488 -4.928) 22.730 3.325 ( -2.503 4.056 9.383) 10.524 3.908 ( 16.414 13.345 2.526) 21.304 3.936 ( 1.723 -3.697 -10.465) 11.232 4.171 ( -2.172 6.026 -7.286) 9.702 4.368 ( -0.717 -0.231 12.074) 12.097 4.974 ( 12.545 7.306 3.603) 14.957 5.482 ( 0.787 -1.474 2.710) 3.183 7.739 ( -13.907 -8.076 0.345) 16.086 8.817 ( -2.612 -4.925 2.260) 6.015 9.741 ( -5.395 -17.713 2.481) 18.682 10.284 ( -4.542 7.731 0.059) 8.967 12.655 ( -2.051 7.946 9.266) 12.377 13.477 ( 6.906 -3.621 -14.280) 16.271 ======================= Grid point 20 (13/144) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.582 ( 12.370 11.919 -7.537) 18.759 3.027 ( 12.484 12.299 -4.592) 18.117 3.301 ( -3.701 2.807 8.183) 9.410 3.844 ( -6.623 -2.832 -2.069) 7.494 4.193 ( 5.142 4.771 1.399) 7.152 4.226 ( 1.116 5.752 -5.364) 7.944 4.354 ( -0.609 0.047 5.348) 5.383 5.254 ( 10.743 5.205 3.768) 12.518 5.532 ( 4.653 0.145 1.968) 5.054 7.430 ( -11.452 -6.691 0.054) 13.264 8.790 ( 3.359 -1.772 2.481) 4.537 9.433 ( -9.349 -14.778 0.613) 17.498 10.336 ( -0.561 8.210 -0.182) 8.232 12.673 ( -2.714 4.620 6.024) 8.062 13.546 ( 4.977 -3.574 -9.251) 11.097 ======================= Grid point 21 (14/144) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.850 ( 5.066 8.079 -5.659) 11.089 3.184 ( -1.380 -1.541 5.950) 6.299 3.392 ( 7.414 10.204 -5.789) 13.878 3.669 ( -10.894 0.113 3.866) 11.560 4.265 ( -0.165 3.823 1.056) 3.970 4.279 ( -0.317 2.134 -1.882) 2.863 4.347 ( -0.029 -0.407 0.761) 0.863 5.428 ( 4.650 1.103 1.321) 4.958 5.605 ( 3.306 -1.234 0.785) 3.615 7.234 ( -4.342 -2.871 0.001) 5.205 8.892 ( 8.713 -0.322 2.036) 8.953 9.143 ( -7.968 -10.368 -1.035) 13.117 10.395 ( -2.122 7.066 -0.056) 7.378 12.667 ( -2.053 3.010 2.085) 4.198 13.580 ( 3.045 -3.618 -3.179) 5.698 ======================= Grid point 31 (15/144) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 12.310 21.322 0.000) 24.621 2.140 ( 13.182 22.832 0.000) 26.364 3.199 ( 17.213 29.814 0.000) 34.426 3.363 ( 3.640 6.304 0.000) 7.280 3.796 ( 1.568 2.716 0.000) 3.136 4.232 ( 5.478 9.488 0.000) 10.956 4.316 ( -0.462 -0.800 0.000) 0.924 4.699 ( 1.659 2.874 0.000) 3.318 5.549 ( -3.160 -5.474 0.000) 6.320 8.121 ( -5.726 -9.918 0.000) 11.452 9.006 ( -6.717 -11.634 0.000) 13.434 9.823 ( -4.492 -7.781 0.000) 8.985 10.531 ( -4.884 -8.459 0.000) 9.768 12.650 ( 7.048 12.207 0.000) 14.096 13.266 ( -0.150 -0.260 0.000) 0.300 ======================= Grid point 32 (16/144) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 13.651 18.650 -2.431) 23.239 2.586 ( 12.370 20.077 -1.973) 23.664 3.415 ( -1.255 4.605 4.701) 6.699 3.783 ( 15.722 20.017 0.287) 25.454 3.857 ( 3.484 -0.195 -4.214) 5.471 4.283 ( -2.905 4.845 -10.502) 11.925 4.363 ( 1.863 0.424 11.907) 12.059 4.856 ( 8.802 8.062 1.619) 12.045 5.461 ( -1.217 -3.179 1.035) 3.557 7.870 ( -10.571 -10.569 0.133) 14.948 8.812 ( -4.008 -7.349 0.885) 8.418 9.643 ( -3.956 -13.783 1.055) 14.378 10.419 ( -3.423 1.856 0.167) 3.897 12.820 ( -2.530 12.315 8.273) 15.050 13.285 ( 6.695 -6.288 -10.387) 13.866 ======================= Grid point 33 (17/144) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.504 ( 12.208 15.456 -4.599) 20.225 2.978 ( 10.360 16.734 -2.178) 19.802 3.398 ( -3.825 1.943 5.663) 7.104 3.887 ( -0.332 -0.117 -3.783) 3.799 4.142 ( 7.841 8.943 0.333) 11.899 4.311 ( -1.495 8.054 -7.529) 11.126 4.372 ( -0.757 0.699 7.982) 8.048 5.112 ( 10.949 5.776 4.112) 13.044 5.455 ( 2.880 -1.139 0.746) 3.186 7.560 ( -11.834 -9.671 -0.008) 15.283 8.722 ( 0.554 -4.219 1.564) 4.534 9.402 ( -5.930 -15.369 0.832) 16.494 10.441 ( -0.662 7.950 -0.208) 7.981 12.829 ( -7.214 8.460 8.127) 13.772 13.366 ( 9.091 -6.698 -10.395) 15.348 ======================= Grid point 34 (18/144) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.831 ( 8.594 12.014 -6.537) 16.154 3.215 ( -0.895 4.158 6.975) 8.170 3.396 ( 3.362 7.145 -3.867) 8.792 3.844 ( -5.986 3.333 0.864) 6.906 4.277 ( 1.977 3.146 1.177) 3.897 4.355 ( -1.297 0.404 1.788) 2.245 4.368 ( -2.567 8.364 -3.341) 9.366 5.327 ( 8.219 1.832 3.975) 9.312 5.514 ( 4.525 -1.974 -0.561) 4.969 7.295 ( -7.589 -6.550 -0.013) 10.025 8.745 ( 5.728 -2.506 1.734) 6.488 9.144 ( -6.167 -13.006 -0.330) 14.398 10.520 ( -1.423 9.466 -0.173) 9.574 12.778 ( -5.810 5.434 4.142) 8.969 13.444 ( 6.700 -6.068 -5.472) 10.567 ======================= Grid point 35 (19/144) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.009 ( -3.746 6.488 0.000) 7.492 3.157 ( 0.176 -0.304 -0.000) 0.351 3.520 ( -1.384 2.397 0.000) 2.768 3.785 ( -5.695 9.864 0.000) 11.390 4.307 ( -0.533 0.923 -0.000) 1.066 4.339 ( -0.198 0.344 -0.000) 0.397 4.392 ( -4.509 7.810 0.000) 9.018 5.413 ( 1.441 -2.496 -0.000) 2.882 5.547 ( 2.507 -4.343 0.000) 5.015 7.190 ( 0.885 -1.533 -0.000) 1.770 8.825 ( 3.606 -6.245 -0.000) 7.211 8.979 ( 2.808 -4.864 0.000) 5.617 10.559 ( -4.762 8.248 0.000) 9.524 12.752 ( -3.143 5.445 -0.000) 6.287 13.472 ( 3.921 -6.792 -0.000) 7.842 ======================= Grid point 47 (20/144) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.473 ( 10.226 17.712 0.000) 20.452 2.977 ( 10.372 17.964 0.000) 20.743 3.447 ( -0.900 -1.558 0.000) 1.799 3.883 ( 1.390 2.408 0.000) 2.780 4.115 ( 6.855 11.874 0.000) 13.711 4.375 ( 0.441 0.764 0.000) 0.883 4.389 ( 3.446 5.969 0.000) 6.893 5.032 ( 5.010 8.677 0.000) 10.020 5.422 ( -0.291 -0.503 0.000) 0.581 7.620 ( -7.791 -13.495 0.000) 15.582 8.694 ( -2.307 -3.996 0.000) 4.614 9.370 ( -7.489 -12.971 0.000) 14.978 10.490 ( 2.940 5.091 0.000) 5.879 13.034 ( 3.746 6.488 0.000) 7.492 13.154 ( -2.452 -4.248 0.000) 4.905 ======================= Grid point 48 (21/144) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.804 ( 8.805 13.547 -2.601) 16.365 3.286 ( 3.209 11.921 4.460) 13.126 3.392 ( 0.591 -1.057 -2.964) 3.202 3.932 ( 0.107 4.063 -0.194) 4.069 4.269 ( 2.416 3.435 0.123) 4.201 4.385 ( -0.583 1.204 1.294) 1.861 4.508 ( -0.311 10.141 -2.219) 10.386 5.201 ( 7.229 3.074 3.170) 8.471 5.435 ( 2.011 -0.991 -0.871) 2.405 7.350 ( -7.874 -10.388 -0.016) 13.035 8.655 ( 1.489 -2.068 0.688) 2.640 9.117 ( -6.146 -12.589 -0.010) 14.009 10.609 ( 2.029 8.303 -0.112) 8.548 12.977 ( -9.756 5.542 5.638) 12.557 13.230 ( 9.930 -5.901 -6.215) 13.117 ======================= Grid point 49 (22/144) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.054 ( 6.283 9.416 -5.224) 12.467 3.228 ( -7.228 -1.160 6.816) 10.003 3.535 ( 3.493 4.998 -2.846) 6.729 3.967 ( -3.168 7.735 0.676) 8.386 4.297 ( 0.460 -1.232 0.005) 1.315 4.379 ( -1.658 2.196 0.874) 2.887 4.576 ( -4.375 11.147 -1.517) 12.070 5.331 ( 5.432 -1.156 3.069) 6.345 5.449 ( 2.460 -4.289 -1.776) 5.254 7.170 ( -2.500 -5.457 0.007) 6.003 8.698 ( 4.731 -1.755 0.725) 5.098 8.915 ( -2.999 -9.348 -0.392) 9.825 10.702 ( -1.533 7.897 -0.070) 8.045 12.891 ( -5.977 5.727 1.771) 8.465 13.309 ( 6.291 -6.928 -2.044) 9.579 ======================= Grid point 62 (23/144) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.042 ( 5.556 9.624 0.000) 11.113 3.299 ( -2.316 -4.012 0.000) 4.632 3.521 ( 4.050 7.015 0.000) 8.100 4.035 ( 3.252 5.633 0.000) 6.505 4.285 ( -0.858 -1.487 0.000) 1.717 4.410 ( 0.535 0.926 0.000) 1.070 4.696 ( 4.248 7.358 0.000) 8.497 5.254 ( 1.521 2.635 0.000) 3.042 5.403 ( -1.361 -2.357 0.000) 2.722 7.164 ( -4.080 -7.067 0.000) 8.160 8.645 ( 0.705 1.221 0.000) 1.410 8.893 ( -5.350 -9.267 0.000) 10.701 10.758 ( 3.272 5.667 0.000) 6.544 13.030 ( -0.271 -0.470 0.000) 0.543 13.162 ( -0.234 -0.405 0.000) 0.468 ======================= Grid point 63 (24/144) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.182 ( -0.956 1.656 -0.000) 1.912 3.217 ( -0.827 1.432 -0.000) 1.654 3.592 ( -0.607 1.051 0.000) 1.214 4.117 ( -3.505 6.072 0.000) 7.011 4.247 ( 1.892 -3.276 -0.000) 3.783 4.419 ( -0.719 1.245 0.000) 1.437 4.775 ( -3.838 6.647 -0.000) 7.675 5.303 ( 0.573 -0.992 -0.000) 1.145 5.356 ( 2.185 -3.784 0.000) 4.369 7.089 ( 1.252 -2.169 -0.000) 2.504 8.685 ( -0.300 0.519 -0.000) 0.600 8.770 ( 2.653 -4.594 0.000) 5.305 10.819 ( -1.786 3.094 0.000) 3.573 13.014 ( -3.553 6.153 -0.000) 7.105 13.167 ( 3.867 -6.698 -0.000) 7.734 ======================= Grid point 211 (25/144) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 0.000 -0.000 30.455) 30.455 0.623 ( 0.000 0.000 30.455) 30.455 1.021 ( -0.000 0.000 50.100) 50.100 3.011 ( 0.000 -0.000 -10.252) 10.252 3.011 ( -0.000 -0.000 -10.252) 10.252 3.931 ( -0.000 -0.000 2.597) 2.597 3.931 ( 0.000 0.000 2.597) 2.597 5.426 ( -0.000 -0.000 -29.382) 29.382 6.374 ( 0.000 0.000 16.559) 16.559 8.494 ( 0.000 -0.000 2.356) 2.356 8.494 ( -0.000 0.000 2.356) 2.356 10.101 ( 0.000 -0.000 -2.036) 2.036 10.101 ( 0.000 0.000 -2.036) 2.036 11.388 ( -0.000 0.000 -0.824) 0.824 15.462 ( -0.000 0.000 0.801) 0.801 ======================= Grid point 212 (26/144) ======================= q-point: ( 0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 9.491 5.480 22.813) 25.309 0.755 ( 13.304 7.681 21.960) 26.800 1.536 ( 32.362 18.684 34.772) 51.044 3.072 ( 3.513 2.028 -8.332) 9.267 3.098 ( 8.103 4.678 -12.465) 15.586 3.919 ( -0.412 -0.238 2.119) 2.172 4.119 ( 10.638 6.142 -5.019) 13.269 5.090 ( -18.627 -10.754 -2.425) 21.645 5.905 ( -11.314 -6.532 9.995) 16.449 8.490 ( -1.537 -0.887 2.893) 3.394 9.511 ( 17.441 10.070 -34.090) 39.595 10.067 ( -1.876 -1.083 -2.406) 3.238 10.275 ( 22.605 13.051 -22.677) 34.577 11.612 ( 19.362 11.179 -2.952) 22.552 14.482 ( -51.947 -29.992 50.797) 78.603 ======================= Grid point 213 (27/144) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 16.552 9.556 11.847) 22.486 1.204 ( 22.199 12.817 5.478) 26.212 2.331 ( 33.667 19.438 23.103) 45.222 3.175 ( 5.100 2.945 -5.571) 8.106 3.345 ( 11.746 6.781 -15.408) 20.527 3.913 ( -0.010 -0.006 1.162) 1.162 4.342 ( 8.577 4.952 -0.146) 9.905 4.798 ( -6.963 -4.020 -0.649) 8.067 5.733 ( -5.708 -3.295 -1.477) 6.754 8.409 ( -5.644 -3.258 2.541) 6.995 9.437 ( -10.676 -6.164 -5.381) 13.451 10.028 ( -1.034 -0.597 -1.948) 2.284 10.612 ( 1.499 0.866 -26.678) 26.734 12.187 ( 24.836 14.339 -6.803) 29.474 13.564 ( -26.435 -15.262 39.318) 49.776 ======================= Grid point 214 (28/144) ======================= q-point: ( 0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 18.360 10.600 4.939) 21.768 1.731 ( 21.884 12.635 -1.156) 25.296 3.067 ( 27.642 15.959 9.719) 33.365 3.303 ( 5.547 3.203 -1.504) 6.580 3.606 ( 10.158 5.865 -13.913) 18.198 3.922 ( 0.931 0.538 -0.758) 1.316 4.545 ( 7.890 4.555 6.643) 11.275 4.720 ( 0.681 0.393 -0.023) 0.787 5.614 ( -4.196 -2.423 -1.877) 5.196 8.216 ( -10.739 -6.200 1.574) 12.500 9.176 ( -10.526 -6.077 1.369) 12.231 10.033 ( 1.658 0.957 -0.979) 2.151 10.454 ( -12.595 -7.272 -13.309) 19.714 12.670 ( 15.575 8.992 2.481) 18.154 13.160 ( -9.300 -5.369 10.717) 15.171 ======================= Grid point 215 (29/144) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( 17.534 10.123 -0.017) 20.246 2.216 ( 19.158 11.061 -4.844) 22.646 3.419 ( 3.855 2.226 3.846) 5.882 3.539 ( 11.062 6.387 -13.780) 18.790 3.877 ( 14.052 8.113 5.149) 17.023 3.963 ( 2.562 1.479 -3.711) 4.746 4.589 ( -2.423 -1.399 5.177) 5.884 4.910 ( 12.412 7.166 4.481) 15.016 5.560 ( 0.222 0.128 1.763) 1.782 7.918 ( -14.076 -8.127 0.828) 16.274 8.965 ( -7.078 -4.087 2.514) 8.551 10.094 ( -16.953 -9.788 -6.151) 20.520 10.103 ( 4.035 2.330 -0.273) 4.667 12.864 ( 0.390 0.225 20.387) 20.392 13.124 ( 5.980 3.453 -17.581) 18.889 ======================= Grid point 216 (30/144) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.233 ( 14.887 8.595 -4.099) 17.673 2.631 ( 16.197 9.351 -8.062) 20.366 3.470 ( 0.348 0.201 8.361) 8.371 3.679 ( 2.825 1.631 -13.008) 13.411 4.042 ( 3.961 2.287 -5.765) 7.359 4.177 ( 9.631 5.560 7.157) 13.224 4.498 ( -4.848 -2.799 4.551) 7.215 5.180 ( 9.450 5.456 0.820) 10.943 5.637 ( 5.855 3.380 8.412) 10.792 7.586 ( -13.396 -7.734 0.718) 15.485 8.857 ( -1.840 -1.063 1.189) 2.435 9.690 ( -16.878 -9.745 -3.054) 19.727 10.207 ( 4.445 2.566 -0.132) 5.135 12.819 ( -2.817 -1.626 11.544) 11.993 13.297 ( 7.236 4.178 -12.708) 15.209 ======================= Grid point 217 (31/144) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.539 ( 10.898 6.292 -7.247) 14.521 2.986 ( 14.110 8.147 -10.500) 19.383 3.432 ( -3.561 -2.056 10.188) 10.987 3.693 ( -1.990 -1.149 -3.700) 4.356 4.135 ( 3.651 2.108 -5.344) 6.807 4.321 ( 3.035 1.752 5.371) 6.413 4.383 ( -4.337 -2.504 1.096) 5.126 5.344 ( 4.511 2.604 -2.442) 5.752 5.776 ( 4.565 2.636 12.139) 13.234 7.323 ( -8.253 -4.765 0.970) 9.579 8.883 ( 3.831 2.212 -0.841) 4.503 9.317 ( -14.405 -8.317 -1.813) 16.732 10.296 ( 2.822 1.629 -0.278) 3.271 12.747 ( -3.168 -1.829 6.471) 7.433 13.452 ( 6.023 3.477 -8.182) 10.739 ======================= Grid point 218 (32/144) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.737 ( 5.647 3.260 -8.489) 10.704 3.294 ( 11.217 6.476 -13.274) 18.546 3.305 ( -7.003 -4.043 9.576) 12.533 3.575 ( -7.177 -4.144 4.882) 9.618 4.201 ( 1.782 1.029 -3.550) 4.104 4.302 ( -2.095 -1.210 -0.186) 2.426 4.357 ( -0.072 -0.041 2.484) 2.485 5.387 ( -1.030 -0.595 -3.578) 3.770 5.810 ( -1.951 -1.126 12.012) 12.222 7.222 ( -0.006 -0.003 1.124) 1.124 8.949 ( -5.021 -2.899 -5.011) 7.663 9.106 ( 3.309 1.910 0.802) 3.904 10.331 ( 0.024 0.014 -0.365) 0.366 12.673 ( -3.056 -1.765 3.486) 4.961 13.582 ( 5.040 2.910 -3.948) 7.033 ======================= Grid point 220 (33/144) ======================= q-point: (-0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.773 ( -3.920 -2.263 -2.637) 5.239 3.138 ( -5.700 -3.291 2.454) 7.024 3.240 ( -13.688 -7.903 -2.746) 16.043 3.639 ( 10.631 6.138 -3.481) 12.759 4.215 ( -0.578 -0.334 -1.505) 1.646 4.262 ( -1.820 -1.051 -3.187) 3.818 4.328 ( -2.461 -1.421 3.507) 4.514 5.290 ( -7.070 -4.082 -2.790) 8.627 5.692 ( -7.471 -4.313 8.996) 12.464 7.321 ( 8.108 4.681 0.925) 9.408 8.793 ( -4.733 -2.733 -3.816) 6.665 9.324 ( 11.654 6.728 -2.111) 13.621 10.298 ( -2.655 -1.533 -0.204) 3.073 12.605 ( -2.724 -1.573 1.413) 3.449 13.687 ( 3.760 2.171 0.515) 4.373 ======================= Grid point 221 (34/144) ======================= q-point: (-0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.535 ( -14.855 -8.576 8.162) 18.996 2.859 ( -18.005 -10.395 0.476) 20.795 3.070 ( -1.056 -0.610 -8.611) 8.697 3.854 ( 5.812 3.355 -7.200) 9.843 4.128 ( -11.003 -6.352 -7.525) 14.766 4.178 ( -2.395 -1.383 0.323) 2.784 4.293 ( 0.419 0.242 8.551) 8.565 5.074 ( -10.627 -6.136 -0.121) 12.272 5.508 ( -6.745 -3.894 2.632) 8.221 7.576 ( 12.772 7.374 0.376) 14.752 8.760 ( 2.069 1.195 -2.267) 3.294 9.614 ( 12.673 7.317 -5.800) 15.741 10.217 ( -3.922 -2.264 0.216) 4.533 12.541 ( -2.942 -1.699 0.418) 3.423 13.755 ( 1.968 1.136 5.099) 5.582 ======================= Grid point 222 (35/144) ======================= q-point: (-0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( -18.592 -10.734 12.382) 24.783 2.403 ( -20.700 -11.951 1.020) 23.924 3.051 ( -0.880 -0.508 -11.835) 11.879 3.632 ( -24.167 -13.953 5.130) 28.374 3.991 ( -0.664 -0.383 -21.257) 21.271 4.111 ( -3.140 -1.813 1.742) 4.023 4.315 ( 0.485 0.280 11.727) 11.741 4.818 ( -10.167 -5.870 1.576) 11.846 5.436 ( 1.110 0.641 -3.931) 4.134 7.886 ( 12.899 7.447 -0.286) 14.897 8.889 ( 8.682 5.013 0.329) 10.031 9.910 ( 12.226 7.058 -11.975) 18.512 10.130 ( -3.114 -1.798 0.691) 3.661 12.455 ( -4.655 -2.688 0.792) 5.433 13.781 ( 0.336 0.194 10.216) 10.224 ======================= Grid point 223 (36/144) ======================= q-point: (-0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( -19.164 -11.064 15.723) 27.146 1.883 ( -23.559 -13.602 0.608) 27.210 2.955 ( -31.791 -18.354 11.990) 38.617 3.026 ( -1.153 -0.666 -12.621) 12.691 3.865 ( -11.192 -6.462 -15.539) 20.210 4.039 ( -2.801 -1.617 2.613) 4.158 4.299 ( -1.399 -0.808 5.233) 5.477 4.670 ( -1.393 -0.804 -0.884) 1.835 5.536 ( 6.388 3.688 -5.594) 9.257 8.157 ( 9.784 5.649 -0.532) 11.310 9.156 ( 13.665 7.890 2.271) 15.942 10.082 ( -0.915 -0.528 0.763) 1.303 10.174 ( 9.687 5.593 -21.177) 23.950 12.304 ( -8.642 -4.990 1.709) 10.125 13.791 ( 1.439 0.831 18.330) 18.406 ======================= Grid point 224 (37/144) ======================= q-point: (-0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( -17.765 -10.257 19.954) 28.617 1.298 ( -25.775 -14.881 1.279) 29.790 2.186 ( -32.704 -18.882 23.090) 44.263 3.001 ( -0.880 -0.508 -12.424) 12.465 3.520 ( -16.110 -9.301 -9.082) 20.700 3.984 ( -1.875 -1.083 2.924) 3.638 4.239 ( -4.358 -2.516 -4.016) 6.438 4.754 ( 8.433 4.869 -0.893) 9.778 5.700 ( 7.219 4.168 -3.292) 8.962 8.342 ( 5.961 3.442 0.059) 6.883 9.498 ( 14.138 8.163 -1.059) 16.360 10.083 ( 0.750 0.433 0.088) 0.871 10.311 ( -0.200 -0.116 -33.495) 33.496 12.024 ( -15.579 -8.994 0.111) 17.989 13.927 ( 12.861 7.425 34.979) 38.001 ======================= Grid point 225 (38/144) ======================= q-point: (-0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -19.022 -10.982 13.914) 26.001 0.864 ( -14.175 -8.184 25.704) 30.473 1.458 ( -27.989 -16.159 36.752) 48.941 2.990 ( 0.124 0.072 -11.596) 11.597 3.179 ( -11.709 -6.760 -8.850) 16.159 3.950 ( -1.050 -0.606 2.859) 3.106 4.082 ( -8.668 -5.005 -6.367) 11.863 5.082 ( 19.720 11.385 -2.135) 22.870 5.898 ( 12.036 6.949 9.649) 16.919 8.446 ( 3.114 1.798 1.234) 3.802 9.600 ( -23.502 -13.569 -37.121) 45.984 10.099 ( -9.018 -5.206 -17.384) 20.264 10.102 ( 0.593 0.342 -1.050) 1.254 11.603 ( -17.073 -9.857 -1.665) 19.784 14.562 ( 43.480 25.103 47.869) 69.370 ======================= Grid point 227 (39/144) ======================= q-point: ( 0.07 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 1.227 21.646 18.122) 28.257 1.099 ( 10.999 24.911 5.325) 27.747 2.052 ( 23.913 30.012 26.413) 46.586 3.057 ( 6.717 0.117 -11.065) 12.945 3.358 ( 2.671 16.133 -9.707) 19.017 3.941 ( -1.693 1.996 1.584) 3.059 4.250 ( 7.146 5.684 -3.428) 9.753 4.833 ( -4.744 -11.082 -0.129) 12.056 5.758 ( -3.030 -7.284 -0.947) 7.945 8.414 ( -0.039 -5.562 1.517) 5.765 9.545 ( -9.151 -8.333 -7.345) 14.392 10.007 ( -2.409 -3.514 -3.408) 5.455 10.483 ( 13.915 2.920 -30.602) 33.744 11.971 ( 16.391 19.314 -3.780) 25.612 13.893 ( -25.015 -19.811 43.151) 53.668 ======================= Grid point 228 (40/144) ======================= q-point: ( 0.14 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 9.271 20.495 11.259) 25.155 1.585 ( 14.809 23.228 -1.263) 27.576 2.786 ( 25.919 24.312 15.772) 38.879 3.204 ( 8.444 1.419 -8.117) 11.798 3.572 ( 3.913 12.853 -10.869) 17.282 3.941 ( -0.926 2.594 -1.249) 3.024 4.437 ( 8.766 4.293 4.517) 10.755 4.714 ( -0.879 -3.229 -0.992) 3.490 5.636 ( -3.076 -5.936 -3.054) 7.350 8.302 ( -5.783 -6.929 1.400) 9.133 9.271 ( -9.581 -10.355 0.493) 14.116 9.948 ( 1.726 -6.599 -2.261) 7.186 10.540 ( -2.878 -6.233 -17.580) 18.873 12.455 ( 18.841 10.783 -2.894) 21.901 13.392 ( -19.317 -1.831 22.925) 30.034 ======================= Grid point 229 (41/144) ======================= q-point: ( 0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 12.160 18.748 5.125) 22.926 2.069 ( 14.842 19.715 -4.302) 25.050 3.358 ( 8.105 3.696 -6.416) 10.978 3.398 ( 15.508 14.395 2.096) 21.263 3.764 ( 7.123 9.031 -0.673) 11.521 3.964 ( 0.439 3.348 -5.130) 6.141 4.585 ( 1.986 -0.758 5.692) 6.076 4.780 ( 9.462 6.097 3.843) 11.894 5.544 ( -0.823 -4.133 -1.241) 4.393 8.068 ( -11.622 -8.242 0.797) 14.271 9.024 ( -6.962 -8.672 2.602) 11.421 9.914 ( 3.393 -11.975 -1.916) 12.593 10.357 ( -10.361 -1.096 -7.336) 12.742 12.820 ( 11.922 6.196 5.170) 14.396 13.144 ( -9.226 1.897 1.516) 9.540 ======================= Grid point 230 (42/144) ======================= q-point: ( 0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( 11.566 16.300 0.246) 19.988 2.502 ( 13.212 16.649 -6.945) 22.360 3.467 ( 2.290 1.974 2.509) 3.929 3.655 ( 3.451 5.814 -12.030) 13.800 3.998 ( 5.412 3.841 -2.412) 7.061 4.077 ( 8.602 8.729 4.058) 12.909 4.544 ( -3.179 -2.546 5.109) 6.534 5.060 ( 11.312 7.232 3.527) 13.882 5.547 ( 4.838 -1.378 4.000) 6.427 7.749 ( -13.950 -8.491 0.542) 16.340 8.862 ( -2.715 -5.747 1.869) 6.625 9.743 ( -5.766 -17.490 -2.329) 18.563 10.265 ( -3.421 7.693 -1.605) 8.571 12.915 ( -6.284 4.468 15.152) 17.001 13.168 ( 9.275 0.342 -14.872) 17.531 ======================= Grid point 231 (43/144) ======================= q-point: ( 0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 9.040 13.011 -3.952) 16.329 2.877 ( 11.295 14.585 -9.050) 20.548 3.477 ( -2.156 -0.199 7.822) 8.116 3.722 ( -0.553 3.054 -6.772) 7.449 4.108 ( 3.385 4.395 -6.604) 8.625 4.278 ( 5.048 4.162 5.224) 8.372 4.443 ( -5.005 -2.347 3.439) 6.510 5.277 ( 6.582 3.976 -0.944) 7.748 5.669 ( 8.379 -0.388 9.941) 13.007 7.439 ( -11.305 -6.753 0.776) 13.191 8.819 ( 2.754 -2.571 0.190) 3.772 9.423 ( -10.413 -14.476 -1.424) 17.889 10.327 ( -0.222 8.021 -0.529) 8.042 12.826 ( -6.299 1.686 7.755) 10.132 13.340 ( 8.900 0.317 -9.472) 13.001 ======================= Grid point 232 (44/144) ======================= q-point: ( 0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.705 ( 5.398 9.513 -7.031) 13.003 3.195 ( 8.629 11.030 -8.984) 16.638 3.399 ( -4.716 -0.681 8.498) 9.743 3.682 ( -6.656 0.463 -0.111) 6.673 4.198 ( 1.573 4.045 -4.894) 6.541 4.343 ( -3.549 -1.302 -0.190) 3.785 4.354 ( 0.829 1.676 4.356) 4.740 5.374 ( 1.949 0.226 -3.176) 3.733 5.773 ( 3.999 -2.794 11.532) 12.521 7.246 ( -4.247 -2.890 1.059) 5.244 8.892 ( 6.236 -1.890 -2.307) 6.913 9.126 ( -7.524 -8.937 -0.211) 11.684 10.388 ( -1.979 6.911 -0.513) 7.207 12.737 ( -5.005 0.593 4.302) 6.626 13.484 ( 7.446 -0.267 -5.641) 9.345 ======================= Grid point 233 (45/144) ======================= q-point: (-0.50 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.834 ( -0.748 5.949 -6.606) 8.921 3.185 ( -6.847 -6.332 4.842) 10.508 3.465 ( -10.900 4.834 -6.583) 13.620 3.556 ( 5.186 5.821 2.793) 8.281 4.231 ( -1.359 1.262 -2.448) 3.071 4.296 ( -1.557 0.423 -2.729) 3.170 4.362 ( -1.502 1.438 3.557) 4.120 5.345 ( -3.504 -3.541 -3.316) 5.984 5.737 ( -2.981 -5.671 10.079) 11.942 7.245 ( 4.600 2.206 1.019) 5.202 8.828 ( -4.489 -7.095 -3.927) 9.269 9.153 ( 11.147 1.318 -0.094) 11.225 10.390 ( -4.889 5.336 -0.474) 7.253 12.665 ( -4.112 1.071 1.820) 4.623 13.597 ( 6.354 -1.626 -1.534) 6.736 ======================= Grid point 234 (46/144) ======================= q-point: (-0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.729 ( -13.684 -2.658 5.155) 14.863 3.006 ( -7.895 -6.367 -4.733) 11.193 3.215 ( -13.371 2.850 -1.037) 13.711 3.787 ( 7.505 7.565 -5.247) 11.878 4.185 ( -3.000 -2.223 -2.791) 4.662 4.239 ( -5.869 -2.651 -3.397) 7.281 4.349 ( -2.430 4.461 5.518) 7.500 5.186 ( -8.524 -5.734 -1.286) 10.353 5.580 ( -6.658 -6.238 5.663) 10.738 7.437 ( 11.223 6.432 0.644) 12.952 8.732 ( 0.167 -2.847 -2.887) 4.058 9.398 ( 14.510 0.592 -2.589) 14.751 10.333 ( -6.705 4.391 -0.368) 8.024 12.611 ( -4.158 2.468 -0.044) 4.836 13.672 ( 5.248 -3.847 2.882) 7.117 ======================= Grid point 235 (47/144) ======================= q-point: (-0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( -19.170 -7.675 10.575) 23.200 2.674 ( -19.868 -6.918 -0.976) 21.060 3.126 ( -4.663 5.259 -9.724) 11.998 3.880 ( -10.299 -2.916 1.481) 10.806 4.017 ( -5.482 -1.925 -17.034) 17.997 4.107 ( -2.968 -4.829 3.062) 6.442 4.372 ( -1.582 6.132 8.396) 10.517 4.952 ( -11.034 -5.305 1.824) 12.378 5.439 ( -2.407 -2.498 -1.163) 3.659 7.736 ( 13.346 7.983 0.065) 15.552 8.784 ( 6.562 1.202 -0.788) 6.718 9.653 ( 14.819 -2.515 -5.743) 16.091 10.267 ( -5.838 6.001 -1.196) 8.457 12.558 ( -5.798 3.752 -0.739) 6.946 13.702 ( 4.125 -6.592 7.407) 10.739 ======================= Grid point 236 (48/144) ======================= q-point: (-0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( -20.746 -9.108 13.224) 26.234 2.208 ( -24.415 -7.320 -0.517) 25.494 3.101 ( -4.411 5.133 -12.010) 13.786 3.381 ( -30.382 -9.247 7.011) 32.523 3.949 ( -6.237 -5.225 -12.367) 14.804 4.041 ( 0.097 -2.641 -2.927) 3.944 4.386 ( -4.330 5.416 9.206) 11.525 4.728 ( -7.502 -2.680 1.342) 8.078 5.464 ( 4.723 1.936 -4.976) 7.129 8.037 ( 11.499 6.805 -0.318) 13.366 8.981 ( 12.464 3.820 1.840) 13.165 9.844 ( 11.469 -6.444 -6.680) 14.754 10.284 ( -0.903 10.126 -6.923) 12.300 12.468 ( -9.518 4.229 -0.156) 10.417 13.690 ( 4.085 -9.236 12.906) 16.388 ======================= Grid point 237 (49/144) ======================= q-point: (-0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( -20.339 -9.390 16.346) 27.731 1.666 ( -27.902 -7.935 -1.180) 29.032 2.710 ( -36.421 -4.187 15.972) 39.989 3.074 ( -4.412 5.066 -12.038) 13.786 3.700 ( -13.476 -8.400 -9.671) 18.593 3.994 ( -1.903 -2.672 -0.675) 3.349 4.338 ( -5.891 3.902 3.012) 7.682 4.684 ( 2.656 1.658 -1.351) 3.411 5.603 ( 7.395 2.692 -4.660) 9.146 8.267 ( 7.927 4.475 0.115) 9.104 9.277 ( 16.007 3.157 1.879) 16.423 9.939 ( 6.840 -5.054 -4.547) 9.644 10.417 ( 1.885 10.746 -18.766) 21.707 12.290 ( -15.939 4.038 -0.208) 16.444 13.691 ( 9.353 -10.902 23.314) 27.383 ======================= Grid point 242 (50/144) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( 6.964 22.188 11.372) 25.887 2.089 ( 9.564 24.973 -3.586) 26.981 3.232 ( 9.319 2.773 -11.452) 15.023 3.300 ( 15.738 23.845 7.684) 29.586 3.818 ( -0.581 10.781 -1.906) 10.963 4.001 ( -0.766 2.594 -8.191) 8.626 4.503 ( 7.119 1.322 7.344) 10.313 4.714 ( 4.152 4.596 1.889) 6.475 5.507 ( -1.068 -6.124 -3.843) 7.309 8.126 ( -5.037 -10.590 0.212) 11.729 9.032 ( -5.848 -12.148 2.710) 13.752 9.788 ( -2.674 -8.736 -3.593) 9.817 10.420 ( -0.049 -4.501 -8.877) 9.953 12.621 ( 14.925 5.716 -2.357) 16.155 13.424 ( -16.000 3.370 13.094) 20.947 ======================= Grid point 243 (51/144) ======================= q-point: ( 0.21 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.140 ( 8.597 20.195 6.551) 22.906 2.500 ( 9.831 21.685 -5.649) 24.471 3.397 ( 6.989 0.814 -7.531) 10.306 3.691 ( 4.226 13.434 -4.234) 14.705 3.949 ( 4.982 7.896 6.217) 11.217 4.054 ( 3.764 5.927 -7.740) 10.450 4.552 ( 0.053 -1.767 5.371) 5.655 4.939 ( 10.892 8.668 5.872) 15.108 5.458 ( 1.764 -3.867 -1.043) 4.376 7.874 ( -10.447 -10.949 0.149) 15.134 8.841 ( -3.428 -8.614 1.950) 9.474 9.635 ( -2.466 -13.923 -1.880) 14.264 10.383 ( -1.986 3.157 -3.151) 4.882 12.915 ( 13.391 2.418 -3.430) 14.033 13.199 ( -13.445 3.459 6.143) 15.181 ======================= Grid point 244 (52/144) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.473 ( 7.299 16.806 1.739) 18.405 2.876 ( 9.070 19.268 -6.943) 22.400 3.475 ( 1.801 -1.186 0.035) 2.157 3.793 ( -1.544 7.074 -2.855) 7.783 4.097 ( 4.112 6.208 -8.550) 11.338 4.235 ( 5.831 6.272 3.505) 9.253 4.503 ( -3.557 -1.040 4.537) 5.858 5.197 ( 8.381 5.979 2.874) 10.689 5.503 ( 7.193 -2.926 4.327) 8.889 7.564 ( -11.642 -9.755 0.394) 15.194 8.745 ( 0.740 -5.296 0.671) 5.389 9.408 ( -6.033 -15.112 -0.376) 16.276 10.426 ( -0.316 8.292 -1.023) 8.361 13.011 ( -11.185 3.809 7.227) 13.851 13.149 ( 11.732 -1.305 -8.210) 14.378 ======================= Grid point 245 (53/144) ======================= q-point: ( 0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.732 ( 4.822 12.965 -2.820) 14.117 3.207 ( 6.910 16.866 -6.128) 19.229 3.442 ( -2.311 -3.126 5.942) 7.101 3.810 ( -4.151 5.270 -2.105) 7.031 4.218 ( 2.189 5.682 -6.918) 9.216 4.342 ( 1.446 1.816 1.130) 2.582 4.425 ( -4.429 1.843 3.850) 6.151 5.335 ( 3.171 1.508 -1.807) 3.949 5.620 ( 8.597 -4.285 8.754) 12.996 7.304 ( -7.387 -6.592 0.799) 9.933 8.758 ( 5.185 -3.211 -0.536) 6.122 9.144 ( -6.870 -12.348 0.389) 14.136 10.510 ( -1.333 9.465 -0.693) 9.583 12.868 ( -8.209 2.237 3.854) 9.341 13.321 ( 9.470 -2.048 -5.621) 11.201 ======================= Grid point 246 (54/144) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.908 ( 1.795 10.102 -5.879) 11.826 3.267 ( -8.011 -3.395 6.247) 10.711 3.521 ( 6.814 10.220 -1.217) 12.343 3.728 ( -10.857 4.752 -2.358) 12.084 4.278 ( -0.245 2.713 -3.047) 4.087 4.320 ( -2.332 -0.604 -1.961) 3.106 4.428 ( -1.831 6.291 2.867) 7.152 5.348 ( -0.859 -2.782 -3.081) 4.239 5.674 ( 3.126 -6.587 8.767) 11.403 7.200 ( 0.940 -1.706 0.902) 2.147 8.794 ( 0.478 -6.675 -2.713) 7.221 8.999 ( 4.059 -3.814 1.611) 5.798 10.551 ( -4.597 8.252 -0.707) 9.473 12.771 ( -5.683 2.913 1.740) 6.619 13.442 ( 7.711 -3.888 -2.814) 9.082 ======================= Grid point 248 (55/144) ======================= q-point: (-0.50 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.954 ( -10.493 3.724 2.108) 11.332 3.067 ( -5.148 -3.102 -3.131) 6.776 3.492 ( -13.753 0.371 3.644) 14.232 3.764 ( 4.389 10.316 -5.182) 12.350 4.250 ( -4.739 1.079 -3.078) 5.753 4.286 ( -1.717 -1.285 -2.785) 3.515 4.452 ( -2.956 6.546 3.176) 7.854 5.253 ( -5.172 -4.818 -1.656) 7.260 5.598 ( -2.934 -7.430 6.269) 10.155 7.303 ( 9.438 3.116 0.680) 9.962 8.699 ( -1.117 -5.027 -2.494) 5.721 9.152 ( 12.640 -1.030 0.322) 12.686 10.515 ( -7.363 5.988 -0.580) 9.508 12.726 ( -4.242 5.127 -0.790) 6.701 13.512 ( 6.304 -6.678 1.044) 9.242 ======================= Grid point 249 (56/144) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.644 ( -18.672 -5.361 8.883) 21.361 2.935 ( -14.010 -1.147 -6.124) 15.333 3.302 ( -8.352 5.043 -3.633) 10.411 3.908 ( 3.097 3.180 -1.009) 4.552 4.140 ( -8.236 -2.324 -12.227) 14.924 4.181 ( -7.967 -1.638 2.671) 8.561 4.467 ( -2.111 5.732 5.608) 8.292 5.088 ( -8.754 -2.836 2.154) 9.451 5.461 ( -3.852 -4.834 1.343) 6.325 7.564 ( 14.081 5.309 0.288) 15.051 8.690 ( 3.845 -1.027 -1.306) 4.189 9.378 ( 13.864 -1.607 -1.562) 14.044 10.433 ( -7.096 4.260 -0.864) 8.321 12.715 ( -4.826 7.755 -2.995) 9.613 13.528 ( 5.198 -10.154 5.233) 12.550 ======================= Grid point 250 (57/144) ======================= q-point: (-0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( -21.426 -5.941 10.087) 24.416 2.569 ( -22.558 -4.027 -3.142) 23.130 3.260 ( -5.359 7.280 -9.851) 13.370 3.771 ( -19.666 -5.203 0.226) 20.344 3.999 ( -3.477 -4.160 5.324) 7.599 4.040 ( -4.877 1.004 -14.207) 15.054 4.494 ( -1.214 4.890 7.023) 8.643 4.886 ( -11.763 -0.516 4.673) 12.668 5.417 ( 1.804 0.466 -3.061) 3.583 7.869 ( 14.188 4.058 -0.070) 14.757 8.812 ( 9.337 1.505 1.008) 9.511 9.596 ( 12.392 -1.273 -3.447) 12.926 10.380 ( -2.753 3.532 -3.071) 5.430 12.697 ( -7.746 9.518 -3.612) 12.792 13.492 ( 4.517 -13.441 9.012) 16.801 ======================= Grid point 258 (58/144) ======================= q-point: ( 0.21 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( 5.731 18.735 6.325) 20.588 2.916 ( 8.671 17.959 -5.177) 20.603 3.402 ( 5.498 0.415 -4.367) 7.033 3.893 ( -1.876 4.636 1.702) 5.283 4.099 ( 3.772 8.599 -11.083) 14.526 4.195 ( 6.012 6.454 0.596) 8.840 4.533 ( 0.505 0.196 4.732) 4.762 5.103 ( 8.500 6.659 6.296) 12.499 5.411 ( 0.745 -0.080 -0.935) 1.198 7.623 ( -7.757 -13.406 0.118) 15.489 8.695 ( -1.376 -5.319 0.166) 5.497 9.367 ( -6.041 -12.380 -0.408) 13.781 10.477 ( 3.145 5.854 -1.128) 6.740 12.915 ( 12.036 -1.756 -6.738) 13.905 13.278 ( -13.471 3.783 7.299) 15.781 ======================= Grid point 259 (59/144) ======================= q-point: ( 0.29 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.796 ( 3.850 14.677 1.726) 15.272 3.236 ( 9.160 13.214 -4.542) 16.708 3.446 ( -0.986 0.539 3.273) 3.461 3.911 ( -0.921 4.448 -0.629) 4.586 4.232 ( 2.253 5.087 -7.476) 9.319 4.332 ( 3.395 3.792 -0.999) 5.187 4.528 ( -2.909 4.274 2.459) 5.725 5.289 ( 5.924 2.485 3.892) 7.512 5.439 ( 4.375 -2.754 1.942) 5.522 7.355 ( -7.741 -10.390 0.414) 12.964 8.661 ( 2.120 -2.699 -0.133) 3.435 9.131 ( -6.214 -12.104 1.182) 13.658 10.601 ( 1.929 8.457 -0.662) 8.699 13.024 ( -2.031 -1.854 -3.931) 4.797 13.160 ( 1.426 1.912 2.451) 3.420 ======================= Grid point 260 (60/144) ======================= q-point: ( 0.36 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.978 ( 2.212 11.018 -2.088) 11.430 3.357 ( -3.989 -4.551 5.696) 8.310 3.517 ( 4.764 11.731 0.461) 12.669 3.928 ( -4.523 6.410 -3.071) 8.425 4.272 ( 0.794 -1.013 -3.135) 3.389 4.378 ( -1.664 2.423 -1.068) 3.127 4.553 ( -2.527 9.805 -0.332) 10.131 5.334 ( -0.474 -1.452 -1.486) 2.131 5.507 ( 7.199 -6.368 5.756) 11.203 7.176 ( -2.397 -5.648 0.564) 6.162 8.701 ( 3.870 -1.959 -0.392) 4.355 8.929 ( -2.885 -8.688 1.723) 9.316 10.693 ( -1.530 7.909 -0.786) 8.094 12.920 ( -7.187 3.147 0.834) 7.890 13.259 ( 7.794 -4.017 -2.514) 9.122 ======================= Grid point 261 (61/144) ======================= q-point: (-0.57 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.102 ( 0.499 7.371 -5.176) 9.021 3.179 ( -10.634 -3.239 6.839) 13.051 3.630 ( -2.072 0.729 6.247) 6.622 3.888 ( -6.157 8.606 -6.497) 12.417 4.276 ( 1.243 -1.401 -2.503) 3.126 4.352 ( -3.929 2.715 -1.547) 5.020 4.591 ( -4.361 8.068 -0.222) 9.173 5.278 ( -2.617 -3.037 -1.121) 4.163 5.525 ( 2.537 -7.299 4.635) 9.011 7.175 ( 6.047 -0.758 0.489) 6.114 8.678 ( -1.915 -3.936 -1.084) 4.510 8.941 ( 9.295 -2.123 1.920) 9.726 10.695 ( -5.882 5.291 -0.737) 7.946 12.862 ( -4.647 5.957 -0.939) 7.613 13.328 ( 6.281 -7.072 -0.296) 9.463 ======================= Grid point 262 (62/144) ======================= q-point: (-0.50 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.894 ( -15.083 -5.385 5.754) 17.018 3.147 ( -7.017 6.304 -6.727) 11.586 3.483 ( -9.161 -1.469 3.648) 9.969 3.911 ( -0.368 3.527 -1.585) 3.884 4.251 ( -4.234 -1.326 -6.905) 8.207 4.293 ( -5.507 2.411 -1.381) 6.168 4.563 ( -4.118 2.454 1.927) 5.166 5.201 ( -4.991 1.324 2.962) 5.953 5.461 ( -1.650 -5.226 1.702) 5.738 7.355 ( 12.929 1.524 0.349) 13.024 8.637 ( 0.868 -0.944 -0.983) 1.615 9.130 ( 12.853 -0.709 1.077) 12.918 10.604 ( -8.206 2.276 -0.586) 8.536 12.873 ( -3.058 8.912 -4.153) 10.296 13.334 ( 4.404 -10.346 3.566) 11.797 ======================= Grid point 273 (63/144) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.061 ( 1.098 10.942 1.516) 11.101 3.286 ( 5.712 -3.416 0.031) 6.656 3.593 ( 0.244 8.070 5.719) 9.894 3.995 ( 3.728 4.354 -3.331) 6.630 4.256 ( -1.156 -1.736 -3.406) 3.994 4.397 ( 2.384 2.170 -1.107) 3.408 4.667 ( 1.880 7.339 -2.352) 7.932 5.291 ( 4.780 -1.122 3.132) 5.824 5.409 ( -3.632 -0.709 0.632) 3.754 7.168 ( -4.102 -7.172 0.298) 8.268 8.645 ( 1.645 1.317 0.064) 2.108 8.914 ( -5.592 -9.017 1.956) 10.789 10.750 ( 3.129 5.595 -0.750) 6.454 12.992 ( 4.934 -0.643 -2.940) 5.779 13.182 ( -5.796 -0.162 1.330) 5.949 ======================= Grid point 274 (64/144) ======================= q-point: ( 0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.167 ( -0.066 6.670 -0.297) 6.677 3.264 ( -2.289 -3.870 3.524) 5.712 3.658 ( -0.032 2.412 6.228) 6.678 4.069 ( -4.331 6.559 -4.367) 8.991 4.216 ( 2.307 -3.794 -3.130) 5.433 4.421 ( -1.140 1.448 0.156) 1.849 4.743 ( -2.803 6.325 -3.131) 7.594 5.301 ( -2.333 -0.436 0.215) 2.383 5.384 ( 4.743 -5.046 2.224) 7.274 7.091 ( 1.307 -2.292 0.198) 2.645 8.692 ( -1.151 1.021 0.667) 1.677 8.791 ( 3.155 -4.713 1.924) 5.989 10.809 ( -1.740 3.066 -0.895) 3.637 13.005 ( -4.706 5.098 -0.787) 6.982 13.158 ( 5.118 -5.645 -0.895) 7.672 ======================= Grid point 422 (65/144) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 0.000 -0.000 28.198) 28.198 1.216 ( 0.000 0.000 28.198) 28.198 2.003 ( -0.000 0.000 46.892) 46.892 2.733 ( 0.000 0.000 -16.737) 16.737 2.733 ( 0.000 0.000 -16.737) 16.737 3.984 ( 0.000 0.000 2.343) 2.343 3.984 ( 0.000 0.000 2.343) 2.343 4.781 ( 0.000 0.000 -34.231) 34.231 6.642 ( -0.000 0.000 9.983) 9.983 8.553 ( 0.000 -0.000 3.131) 3.131 8.553 ( -0.000 0.000 3.131) 3.131 10.049 ( 0.000 -0.000 -2.734) 2.734 10.049 ( 0.000 0.000 -2.734) 2.734 11.368 ( -0.000 0.000 -1.018) 1.018 15.481 ( 0.000 0.000 0.988) 0.988 ======================= Grid point 423 (66/144) ======================= q-point: ( 0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 3.087 1.783 26.477) 26.716 1.309 ( 4.733 2.732 29.462) 29.965 2.261 ( 18.734 10.816 33.601) 39.962 2.793 ( 7.690 4.440 -14.847) 17.299 2.826 ( 5.158 2.978 -15.478) 16.585 3.971 ( -0.556 -0.321 2.599) 2.677 4.097 ( 8.432 4.868 0.644) 9.757 4.717 ( -4.406 -2.544 -27.593) 28.058 6.165 ( -24.911 -14.383 11.469) 30.967 8.549 ( -1.956 -1.130 2.471) 3.348 9.085 ( 25.761 14.873 -9.101) 31.107 10.018 ( -1.391 -0.803 -2.109) 2.651 10.072 ( 2.773 1.601 -5.597) 6.448 11.565 ( 16.288 9.404 -1.935) 18.907 15.038 ( -32.651 -18.851 13.364) 40.000 ======================= Grid point 424 (67/144) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 9.535 5.505 20.767) 23.505 1.506 ( 12.080 6.975 22.729) 26.668 2.691 ( 14.908 8.607 -0.225) 17.216 2.975 ( 7.484 4.321 -13.541) 16.063 3.109 ( 19.383 11.191 4.529) 22.835 3.958 ( -0.502 -0.290 2.788) 2.848 4.342 ( 11.483 6.630 -0.716) 13.279 4.638 ( -1.145 -0.661 -14.428) 14.488 5.736 ( -12.015 -6.937 1.450) 13.949 8.450 ( -6.590 -3.805 1.220) 7.707 9.344 ( -1.017 -0.587 -2.313) 2.594 9.997 ( -0.043 -0.025 -0.840) 0.841 10.178 ( 3.135 1.810 -16.156) 16.557 12.058 ( 22.736 13.126 -5.074) 26.739 14.220 ( -32.617 -18.832 23.464) 44.374 ======================= Grid point 425 (68/144) ======================= q-point: ( 0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 12.618 7.285 13.747) 20.032 1.841 ( 15.372 8.875 12.395) 21.649 2.970 ( 10.250 5.918 -18.048) 21.583 3.173 ( 9.098 5.253 -10.830) 15.089 3.618 ( 21.461 12.390 13.399) 28.171 3.947 ( -0.403 -0.233 2.723) 2.763 4.567 ( 5.377 3.105 -5.085) 8.026 4.716 ( 8.826 5.095 0.087) 10.191 5.558 ( -3.346 -1.932 -3.363) 5.123 8.236 ( -11.464 -6.618 0.243) 13.239 9.210 ( -8.403 -4.851 2.313) 9.974 10.025 ( 2.408 1.390 0.207) 2.788 10.136 ( -6.494 -3.749 -16.158) 17.813 12.531 ( 16.471 9.510 -8.366) 20.778 13.600 ( -19.544 -11.284 22.718) 32.022 ======================= Grid point 426 (69/144) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 12.712 7.340 7.065) 16.291 2.194 ( 14.216 8.208 3.458) 16.776 3.213 ( 10.590 6.114 -15.932) 20.084 3.390 ( 9.021 5.209 -6.806) 12.443 3.940 ( -0.202 -0.116 1.716) 1.732 4.050 ( 14.512 8.379 8.911) 18.979 4.618 ( -0.516 -0.298 -1.246) 1.381 4.957 ( 9.904 5.718 -0.421) 11.444 5.591 ( 6.215 3.588 0.989) 7.244 7.928 ( -14.146 -8.167 0.125) 16.335 9.004 ( -8.264 -4.771 1.266) 9.626 9.908 ( -12.067 -6.967 -10.862) 17.667 10.105 ( 4.164 2.404 0.445) 4.828 12.819 ( 7.860 4.538 -11.678) 14.790 13.289 ( -7.359 -4.248 19.742) 21.493 ======================= Grid point 427 (70/144) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( 10.878 6.281 1.190) 12.618 2.507 ( 12.420 7.171 -3.277) 14.711 3.459 ( 9.848 5.686 -8.420) 14.149 3.571 ( 5.588 3.226 0.089) 6.453 3.946 ( 1.120 0.646 -2.015) 2.394 4.294 ( 6.411 3.702 3.615) 8.239 4.548 ( -4.937 -2.851 0.611) 5.734 5.165 ( 7.734 4.465 -1.640) 9.079 5.804 ( 10.188 5.882 6.871) 13.624 7.600 ( -13.051 -7.535 0.614) 15.082 8.854 ( -3.887 -2.244 -1.471) 4.724 9.598 ( -13.789 -7.961 -5.453) 16.830 10.207 ( 4.212 2.432 0.115) 4.865 12.896 ( -0.674 -0.389 -6.029) 6.079 13.240 ( 2.366 1.366 9.156) 9.554 ======================= Grid point 428 (71/144) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( 7.955 4.593 -3.601) 9.866 2.783 ( 10.994 6.347 -8.403) 15.224 3.620 ( -1.667 -0.963 7.729) 7.965 3.646 ( 5.369 3.100 -0.701) 6.239 4.008 ( 3.930 2.269 -6.577) 7.990 4.349 ( -2.676 -1.545 -1.852) 3.602 4.442 ( -1.847 -1.066 3.395) 4.009 5.310 ( 4.252 2.455 -0.816) 4.977 6.003 ( 5.742 3.315 9.270) 11.397 7.346 ( -7.934 -4.581 1.158) 9.234 8.829 ( 1.403 0.810 -4.018) 4.332 9.283 ( -12.199 -7.043 -1.465) 14.163 10.290 ( 2.602 1.502 -0.290) 3.018 12.841 ( -3.308 -1.910 1.737) 4.196 13.342 ( 5.529 3.192 -1.543) 6.568 ======================= Grid point 429 (72/144) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( 4.487 2.591 -7.039) 8.741 3.006 ( 7.031 4.059 -13.613) 15.850 3.509 ( -7.330 -4.232 10.109) 13.184 3.694 ( -1.028 -0.593 6.251) 6.362 4.101 ( 3.395 1.960 -6.170) 7.310 4.252 ( -3.546 -2.047 -3.528) 5.405 4.426 ( -0.821 -0.474 3.118) 3.259 5.354 ( -0.629 -0.363 -0.062) 0.729 6.046 ( -2.267 -1.309 10.381) 10.706 7.249 ( -0.008 -0.004 1.378) 1.378 8.838 ( -3.620 -2.090 -5.349) 6.789 9.117 ( 1.186 0.685 0.399) 1.427 10.322 ( 0.030 0.017 -0.458) 0.459 12.756 ( -3.748 -2.164 4.144) 5.992 13.485 ( 6.484 3.744 -5.082) 9.049 ======================= Grid point 431 (73/144) ======================= q-point: (-0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( 0.684 0.395 -8.513) 8.549 3.047 ( -4.693 -2.709 -13.432) 14.484 3.289 ( -10.990 -6.345 10.211) 16.288 3.658 ( -0.806 -0.466 2.916) 3.061 4.154 ( 1.087 0.628 -4.362) 4.539 4.190 ( -2.468 -1.425 -2.291) 3.656 4.401 ( -0.836 -0.483 3.076) 3.224 5.279 ( -5.615 -3.242 0.910) 6.547 5.899 ( -9.823 -5.671 10.548) 15.489 7.344 ( 7.754 4.477 1.173) 9.030 8.725 ( -3.308 -1.910 -2.580) 4.610 9.275 ( 9.433 5.446 -2.267) 11.126 10.293 ( -2.393 -1.382 -0.315) 2.781 12.671 ( -3.419 -1.974 4.375) 5.893 13.638 ( 6.287 3.630 -4.955) 8.789 ======================= Grid point 432 (74/144) ======================= q-point: (-0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.592 ( -4.977 -2.874 -4.381) 7.226 2.807 ( -14.421 -8.326 -5.333) 17.485 3.022 ( -10.645 -6.146 5.712) 13.554 3.631 ( -2.695 -1.556 -13.327) 13.685 4.084 ( -7.492 -4.326 3.359) 9.280 4.155 ( -0.922 -0.532 -2.548) 2.762 4.420 ( 2.606 1.505 4.062) 5.055 5.106 ( -8.591 -4.960 2.025) 10.124 5.620 ( -12.666 -7.313 8.146) 16.741 7.588 ( 12.274 7.087 0.736) 14.192 8.734 ( 4.407 2.545 -0.173) 5.092 9.502 ( 9.265 5.349 -4.548) 11.625 10.219 ( -3.560 -2.056 -0.008) 4.111 12.595 ( -3.120 -1.801 4.046) 5.417 13.774 ( 5.223 3.016 -2.918) 6.700 ======================= Grid point 433 (75/144) ======================= q-point: (-0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( -13.013 -7.513 8.999) 17.514 2.408 ( -19.023 -10.983 0.431) 21.970 2.836 ( -5.158 -2.978 -7.062) 9.238 3.501 ( -8.954 -5.169 -22.793) 25.028 3.837 ( -12.478 -7.204 10.270) 17.693 4.119 ( -1.961 -1.132 -0.911) 2.441 4.476 ( 0.726 0.419 4.828) 4.900 4.882 ( -10.760 -6.213 3.182) 12.826 5.391 ( -4.589 -2.650 0.622) 5.336 7.889 ( 12.678 7.320 0.528) 14.649 8.929 ( 11.767 6.794 3.363) 13.998 9.693 ( 6.666 3.848 -8.367) 11.369 10.139 ( -3.015 -1.741 0.098) 3.483 12.511 ( -4.523 -2.611 3.551) 6.316 13.891 ( 5.148 2.972 0.873) 6.008 ======================= Grid point 434 (76/144) ======================= q-point: (-0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( -21.218 -12.250 5.639) 25.141 2.031 ( -15.265 -8.813 17.328) 24.718 2.749 ( -2.637 -1.522 -13.904) 14.233 3.175 ( -18.399 -10.623 -2.474) 21.389 3.555 ( -11.622 -6.710 -2.995) 13.750 4.070 ( -2.011 -1.161 0.434) 2.362 4.419 ( -5.846 -3.375 5.206) 8.525 4.641 ( -7.209 -4.162 -2.557) 8.708 5.432 ( 6.935 4.004 -3.556) 8.762 8.162 ( 10.217 5.899 0.973) 11.837 9.253 ( 14.624 8.443 6.973) 18.269 9.805 ( 2.669 1.541 -14.388) 14.714 10.086 ( -1.426 -0.823 -0.392) 1.693 12.350 ( -9.961 -5.751 1.836) 11.647 14.056 ( 10.132 5.850 7.652) 13.980 ======================= Grid point 435 (77/144) ======================= q-point: (-0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( -17.674 -10.204 14.833) 25.229 1.684 ( -13.814 -7.976 22.248) 27.375 2.695 ( -21.137 -12.204 20.983) 32.187 2.704 ( -1.233 -0.712 -16.431) 16.493 3.247 ( -14.544 -8.397 -12.651) 21.026 4.029 ( -1.464 -0.845 1.392) 2.190 4.235 ( -8.347 -4.819 2.772) 10.028 4.598 ( 2.728 1.575 -14.561) 14.898 5.683 ( 14.586 8.421 1.701) 16.928 8.364 ( 6.899 3.983 1.977) 8.208 9.507 ( 1.802 1.040 2.183) 3.015 9.834 ( 2.171 1.254 -14.927) 15.136 10.068 ( -0.224 -0.129 -1.435) 1.458 12.014 ( -18.385 -10.614 -1.275) 21.267 14.430 ( 22.540 13.014 15.405) 30.244 ======================= Grid point 436 (78/144) ======================= q-point: (-0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -4.332 -2.501 26.646) 27.111 1.397 ( -10.322 -5.960 26.074) 28.669 2.233 ( -16.795 -9.696 37.396) 42.125 2.695 ( 0.550 0.318 -17.165) 17.177 2.917 ( -12.129 -7.002 -15.257) 20.710 4.001 ( -0.894 -0.516 1.985) 2.237 4.058 ( -6.117 -3.532 1.529) 7.227 4.711 ( 5.244 3.027 -27.637) 28.292 6.157 ( 26.013 15.018 11.618) 32.206 8.491 ( 3.983 2.300 2.896) 5.435 9.150 ( -29.838 -17.227 -9.635) 35.776 9.967 ( 6.031 3.482 -3.123) 7.633 10.065 ( -0.269 -0.155 -2.424) 2.444 11.569 ( -16.239 -9.376 -1.753) 18.833 15.073 ( 28.472 16.439 11.769) 34.920 ======================= Grid point 438 (79/144) ======================= q-point: ( 0.07 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 5.484 13.741 19.421) 24.415 1.516 ( 0.199 14.527 25.347) 29.215 2.572 ( 11.334 17.181 14.950) 25.439 2.792 ( 10.829 2.008 -9.839) 14.769 3.103 ( 3.779 17.198 -10.753) 20.632 3.985 ( -1.923 1.384 2.368) 3.350 4.232 ( 8.744 8.046 0.617) 11.898 4.635 ( -0.979 -4.198 -18.082) 18.588 5.801 ( -7.994 -17.035 4.264) 19.294 8.450 ( 0.086 -6.950 1.807) 7.181 9.405 ( -2.413 8.786 -4.625) 10.218 9.910 ( 2.318 -8.003 -5.068) 9.752 10.130 ( 5.739 2.732 -8.132) 10.322 11.904 ( 12.998 20.785 -2.905) 24.686 14.509 ( -23.060 -27.193 19.090) 40.443 ======================= Grid point 439 (80/144) ======================= q-point: ( 0.14 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 5.900 18.764 12.904) 23.524 1.744 ( 8.471 15.056 18.309) 25.173 2.853 ( 9.334 6.082 -15.664) 19.222 3.071 ( 10.561 8.133 -6.534) 14.844 3.447 ( 14.470 18.225 7.356) 24.406 3.968 ( -1.494 1.166 2.735) 3.327 4.480 ( 8.910 6.040 -1.619) 10.885 4.642 ( 4.361 2.454 -5.257) 7.258 5.570 ( -3.732 -8.404 -2.928) 9.651 8.322 ( -6.047 -8.233 0.374) 10.222 9.301 ( -8.180 -5.051 2.917) 10.047 9.879 ( 4.199 -9.765 -5.028) 11.759 10.222 ( 0.173 2.007 -11.803) 11.974 12.355 ( 15.778 13.857 -5.030) 21.593 13.869 ( -23.310 -13.579 20.173) 33.685 ======================= Grid point 440 (81/144) ======================= q-point: ( 0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 5.785 19.701 9.828) 22.763 2.077 ( 11.364 13.741 7.164) 19.217 3.081 ( 10.444 4.966 -17.090) 20.635 3.314 ( 8.039 8.897 -10.161) 15.717 3.887 ( 14.630 11.914 9.247) 21.012 3.958 ( -0.548 1.942 3.622) 4.146 4.601 ( 2.413 0.558 -2.815) 3.750 4.854 ( 9.871 8.256 2.171) 13.050 5.503 ( 3.502 -3.195 -2.617) 5.415 8.074 ( -11.543 -9.034 -0.291) 14.661 9.080 ( -8.075 -8.140 3.015) 11.855 9.831 ( 2.262 -13.473 -6.653) 15.195 10.207 ( -3.990 5.405 -5.613) 8.754 12.702 ( 11.443 6.606 -8.251) 15.578 13.442 ( -14.837 -4.300 18.022) 23.736 ======================= Grid point 441 (82/144) ======================= q-point: ( 0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( 4.752 18.414 5.897) 19.911 2.403 ( 10.473 12.296 -1.538) 16.225 3.323 ( 10.977 4.629 -10.926) 16.165 3.537 ( 6.127 9.135 -5.938) 12.500 3.945 ( -0.259 0.572 0.536) 0.825 4.208 ( 8.880 6.550 5.591) 12.370 4.594 ( -2.580 -1.739 0.364) 3.133 5.084 ( 7.388 6.554 -0.895) 9.917 5.636 ( 11.812 0.555 3.924) 12.459 7.756 ( -13.405 -8.690 0.051) 15.975 8.884 ( -4.741 -6.740 0.258) 8.245 9.656 ( -5.604 -13.993 -5.771) 16.141 10.237 ( -0.598 7.892 -0.943) 7.971 12.887 ( 3.939 2.209 -10.554) 11.480 13.248 ( -4.382 -0.435 15.087) 15.716 ======================= Grid point 442 (83/144) ======================= q-point: ( 0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.435 ( 2.798 14.913 1.349) 15.233 2.703 ( 9.038 12.719 -7.139) 17.159 3.534 ( 8.004 1.675 -1.934) 8.403 3.682 ( 0.170 7.073 1.590) 7.252 3.976 ( 2.703 2.509 -5.078) 6.276 4.346 ( 2.353 1.147 0.944) 2.783 4.496 ( -5.115 -1.625 1.808) 5.663 5.250 ( 5.446 3.610 -1.233) 6.649 5.859 ( 11.626 -0.575 7.715) 13.965 7.457 ( -10.730 -6.600 0.826) 12.624 8.795 ( 0.644 -3.393 -2.426) 4.221 9.383 ( -9.460 -11.709 -2.347) 15.235 10.318 ( 0.074 7.671 -0.344) 7.679 12.891 ( -3.265 -0.043 -2.528) 4.129 13.266 ( 4.650 0.787 3.507) 5.877 ======================= Grid point 443 (84/144) ======================= q-point: ( 0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.600 ( 0.816 11.109 -3.004) 11.537 2.969 ( 5.999 12.133 -11.489) 17.754 3.581 ( -2.612 -2.338 8.502) 9.197 3.716 ( -1.528 3.086 3.290) 4.762 4.078 ( 3.436 4.701 -6.765) 8.926 4.303 ( -4.422 -2.368 -2.954) 5.822 4.443 ( -1.166 0.798 3.322) 3.610 5.338 ( 2.047 0.188 -0.554) 2.129 5.990 ( 5.306 -4.400 9.012) 11.346 7.272 ( -4.052 -2.788 1.387) 5.111 8.814 ( 2.784 -2.558 -4.648) 5.991 9.133 ( -5.693 -6.661 0.585) 8.782 10.377 ( -1.945 6.628 -0.524) 6.928 12.813 ( -4.519 -0.793 2.706) 5.326 13.385 ( 7.253 0.881 -3.499) 8.101 ======================= Grid point 444 (85/144) ======================= q-point: (-0.50 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.690 ( -1.735 7.995 -6.260) 10.302 3.107 ( -2.297 4.471 -12.860) 13.808 3.448 ( -9.678 -0.825 8.137) 12.671 3.685 ( -2.237 0.171 6.429) 6.809 4.156 ( -0.167 2.602 -4.911) 5.561 4.223 ( -1.905 -0.514 -3.636) 4.137 4.429 ( -1.585 1.178 2.775) 3.406 5.321 ( -2.537 -2.787 0.366) 3.787 5.945 ( -3.031 -8.181 9.603) 12.975 7.271 ( 4.383 1.967 1.345) 4.988 8.750 ( -3.454 -5.342 -3.380) 7.204 9.145 ( 8.249 1.249 -0.450) 8.355 10.379 ( -4.656 5.141 -0.564) 6.959 12.727 ( -4.333 -0.556 3.823) 5.805 13.527 ( 8.010 0.191 -4.901) 9.392 ======================= Grid point 445 (86/144) ======================= q-point: (-0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.694 ( -5.532 4.750 -6.897) 10.037 2.956 ( -11.875 -6.288 -3.774) 13.957 3.225 ( -14.626 -0.088 4.508) 15.306 3.679 ( -1.712 2.613 -5.618) 6.428 4.113 ( -2.517 -3.775 -1.894) 4.917 4.204 ( -2.992 1.222 -1.156) 3.433 4.432 ( -0.281 3.999 2.917) 4.957 5.200 ( -6.752 -3.894 1.688) 7.975 5.733 ( -9.506 -10.040 8.843) 16.413 7.452 ( 10.813 5.888 0.775) 12.337 8.687 ( 1.523 -1.384 -1.271) 2.419 9.344 ( 11.307 1.250 -2.385) 11.623 10.324 ( -6.444 3.926 -0.455) 7.560 12.653 ( -3.986 0.499 3.498) 5.327 13.662 ( 7.774 -1.531 -3.581) 8.695 ======================= Grid point 446 (87/144) ======================= q-point: (-0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.558 ( -12.978 -1.189 2.432) 13.258 2.620 ( -16.377 -9.099 -0.355) 18.738 2.983 ( -11.881 1.621 -2.303) 12.210 3.610 ( -7.694 -1.202 -20.061) 21.520 3.983 ( -8.342 -4.103 6.585) 11.393 4.140 ( -3.221 -1.368 0.052) 3.500 4.492 ( 0.649 4.750 3.618) 6.006 5.021 ( -9.757 -2.637 3.322) 10.639 5.462 ( -8.573 -7.419 4.038) 12.035 7.739 ( 13.084 7.356 0.141) 15.010 8.792 ( 9.226 3.122 1.556) 9.864 9.540 ( 10.314 -1.042 -4.715) 11.388 10.247 ( -6.387 3.868 -0.801) 7.510 12.590 ( -4.720 1.561 2.948) 5.780 13.768 ( 7.535 -3.775 -0.590) 8.448 ======================= Grid point 447 (88/144) ======================= q-point: (-0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( -20.785 -8.843 3.009) 22.788 2.234 ( -17.399 -6.975 13.432) 23.061 2.849 ( -7.263 3.565 -11.841) 14.341 3.379 ( -13.868 -6.240 -16.815) 22.672 3.751 ( -14.317 -0.828 6.625) 15.797 4.075 ( -1.587 -3.082 1.163) 3.657 4.506 ( -3.569 2.278 2.844) 5.101 4.786 ( -12.900 -2.654 3.637) 13.664 5.370 ( 2.523 0.691 -3.278) 4.194 8.035 ( 11.835 6.513 0.066) 13.509 9.058 ( 14.932 5.359 5.392) 16.756 9.679 ( 7.788 -2.983 -8.177) 11.680 10.190 ( -4.944 4.918 -2.730) 7.489 12.496 ( -8.497 1.469 1.930) 8.836 13.870 ( 10.148 -5.278 4.737) 12.381 ======================= Grid point 448 (89/144) ======================= q-point: (-0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( -22.238 -7.530 8.104) 24.837 1.854 ( -15.975 -8.582 20.626) 27.464 2.772 ( -5.907 3.008 -15.719) 17.059 3.023 ( -19.915 -2.452 3.502) 20.369 3.457 ( -17.026 -3.200 -3.776) 17.731 4.022 ( -0.771 -3.096 1.913) 3.720 4.405 ( -10.349 2.040 2.759) 10.903 4.608 ( -3.825 0.455 -6.504) 7.559 5.518 ( 10.306 3.899 -2.920) 11.399 8.277 ( 8.910 4.820 0.799) 10.161 9.362 ( 12.983 0.759 6.687) 14.624 9.770 ( 5.378 0.142 -10.993) 12.239 10.166 ( -4.239 5.387 -6.449) 9.411 12.285 ( -17.019 -0.096 -0.741) 17.035 14.070 ( 20.154 -4.948 13.262) 24.628 ======================= Grid point 453 (90/144) ======================= q-point: ( 0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( 5.225 23.369 3.157) 24.153 2.088 ( 4.798 18.369 16.243) 24.985 2.952 ( 9.497 4.452 -15.397) 18.630 3.296 ( 5.903 12.842 -12.382) 18.790 3.783 ( 11.736 13.416 6.726) 19.051 4.007 ( -1.971 2.933 3.348) 4.867 4.556 ( 3.866 1.892 -1.525) 4.566 4.783 ( 8.608 10.684 4.154) 14.335 5.416 ( 0.568 -6.171 -4.568) 7.698 8.122 ( -5.171 -11.380 -0.603) 12.514 9.117 ( -7.141 -12.423 5.512) 15.353 9.679 ( -0.015 -8.812 -6.803) 11.132 10.261 ( 2.347 2.202 -5.822) 6.652 12.571 ( 10.581 7.136 -2.346) 12.976 13.687 ( -16.509 -4.997 11.231) 20.583 ======================= Grid point 454 (91/144) ======================= q-point: ( 0.21 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( 3.153 19.737 13.638) 24.197 2.398 ( 7.550 19.898 -3.627) 21.589 3.180 ( 10.466 4.882 -11.773) 16.492 3.531 ( 6.591 12.122 -12.614) 18.695 3.960 ( -0.270 0.644 2.027) 2.144 4.128 ( 8.394 8.728 6.518) 13.752 4.600 ( 0.404 -0.436 0.167) 0.618 5.045 ( 7.092 10.245 3.865) 13.045 5.436 ( 7.767 -3.201 -0.957) 8.455 7.868 ( -9.963 -11.243 -0.852) 15.046 8.886 ( -5.199 -10.172 2.359) 11.664 9.569 ( -1.304 -11.695 -4.386) 12.558 10.321 ( 0.480 6.005 -2.438) 6.499 12.791 ( 8.684 2.217 -5.974) 10.771 13.402 ( -12.439 -0.409 10.520) 16.296 ======================= Grid point 455 (92/144) ======================= q-point: ( 0.29 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( 1.703 15.480 7.305) 17.201 2.738 ( 6.535 21.756 -5.525) 23.378 3.401 ( 9.222 2.975 -5.128) 10.963 3.752 ( 3.216 11.565 -5.852) 13.354 3.959 ( 0.994 0.774 -1.450) 1.920 4.305 ( 4.440 2.935 2.280) 5.790 4.563 ( -3.426 -0.862 1.606) 3.881 5.217 ( 3.327 6.319 -0.157) 7.143 5.608 ( 13.549 -3.259 4.958) 14.791 7.570 ( -10.797 -9.689 0.009) 14.507 8.746 ( -0.864 -6.212 -0.549) 6.296 9.385 ( -5.348 -12.312 -1.781) 13.541 10.408 ( 0.411 8.794 -0.707) 8.832 12.912 ( 2.891 0.402 -7.959) 8.477 13.249 ( -4.117 0.137 9.073) 9.964 ======================= Grid point 456 (93/144) ======================= q-point: ( 0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.729 ( -0.127 12.945 2.585) 13.201 3.055 ( 3.763 21.299 -8.180) 23.124 3.532 ( 4.271 -1.876 3.031) 5.563 3.824 ( -4.068 6.102 3.126) 7.972 4.059 ( 5.076 5.737 -8.089) 11.141 4.341 ( -1.582 -1.153 -1.332) 2.368 4.496 ( -3.339 1.508 2.617) 4.502 5.304 ( 2.014 1.580 -0.928) 2.723 5.785 ( 10.929 -6.389 6.688) 14.317 7.323 ( -6.765 -6.616 0.990) 9.514 8.726 ( 3.243 -3.020 -2.347) 5.014 9.156 ( -6.393 -10.211 0.564) 12.060 10.496 ( -1.370 9.309 -0.577) 9.427 12.895 ( -4.233 0.457 -1.409) 4.484 13.265 ( 5.269 -0.954 0.568) 5.384 ======================= Grid point 457 (94/144) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.830 ( -2.251 10.919 -1.332) 11.228 3.248 ( -4.342 12.199 -9.002) 15.770 3.543 ( 0.424 0.858 5.844) 5.922 3.769 ( -6.802 1.967 4.919) 8.621 4.191 ( 2.544 5.586 -5.213) 8.053 4.260 ( -4.577 -1.649 -3.791) 6.167 4.480 ( -1.767 3.217 2.036) 4.197 5.318 ( -0.286 -1.986 -0.217) 2.018 5.839 ( 4.283 -9.806 7.021) 12.799 7.224 ( 1.028 -2.099 1.333) 2.690 8.733 ( -0.506 -4.572 -2.928) 5.453 9.032 ( 2.976 -3.393 1.544) 4.770 10.535 ( -4.522 8.087 -0.759) 9.296 12.812 ( -5.196 0.886 2.076) 5.665 13.373 ( 7.976 -2.082 -3.579) 8.986 ======================= Grid point 459 (95/144) ======================= q-point: (-0.50 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.864 ( -5.325 8.244 -5.197) 11.106 3.125 ( -12.424 -2.269 1.416) 12.709 3.499 ( -13.407 3.951 -0.462) 13.985 3.724 ( 0.954 4.462 0.527) 4.593 4.151 ( -5.480 -2.541 -4.741) 7.679 4.253 ( -0.517 2.356 -1.456) 2.817 4.495 ( -1.243 5.131 1.409) 5.464 5.259 ( -3.519 -2.382 1.425) 4.482 5.736 ( -3.215 -11.596 6.864) 13.853 7.319 ( 9.115 2.512 0.844) 9.492 8.656 ( -0.961 -3.367 -1.483) 3.802 9.156 ( 10.339 -0.083 0.101) 10.340 10.501 ( -7.227 5.930 -0.709) 9.375 12.742 ( -4.469 2.223 1.999) 5.376 13.488 ( 8.234 -4.098 -3.161) 9.726 ======================= Grid point 460 (96/144) ======================= q-point: (-0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.780 ( -10.846 -0.455 -7.839) 13.390 2.835 ( -16.338 -1.766 8.793) 18.638 3.249 ( -15.133 1.735 -0.950) 15.261 3.749 ( -6.123 3.405 -14.683) 16.269 4.026 ( -3.374 -4.211 1.374) 5.568 4.221 ( -4.812 0.913 1.405) 5.095 4.538 ( -0.025 4.882 1.955) 5.259 5.162 ( -6.679 1.349 3.668) 7.739 5.519 ( -7.419 -10.097 4.584) 13.342 7.566 ( 13.602 4.670 -0.136) 14.382 8.677 ( 5.441 0.475 0.157) 5.464 9.345 ( 10.693 -0.427 -1.481) 10.803 10.414 ( -7.782 3.874 -0.849) 8.734 12.699 ( -4.206 4.081 0.897) 5.929 13.573 ( 7.767 -6.992 -0.541) 10.464 ======================= Grid point 461 (97/144) ======================= q-point: (-0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( -17.407 -6.263 5.631) 19.338 2.511 ( -20.079 -4.313 4.496) 21.023 3.058 ( -10.583 5.170 -8.976) 14.809 3.564 ( -13.001 -2.744 -18.929) 23.127 3.953 ( -4.920 0.697 4.925) 6.996 4.110 ( -7.089 -0.961 3.960) 8.177 4.572 ( -0.924 2.518 1.403) 3.027 5.017 ( -12.866 1.652 6.845) 14.667 5.358 ( -1.560 -1.464 -2.082) 2.986 7.860 ( 14.111 3.718 -0.864) 14.618 8.854 ( 12.154 2.606 3.015) 12.791 9.516 ( 8.971 0.074 -4.067) 9.850 10.322 ( -5.867 2.423 -2.232) 6.729 12.662 ( -6.000 5.394 -0.315) 8.074 13.624 ( 8.176 -9.901 3.914) 13.423 ======================= Grid point 469 (98/144) ======================= q-point: ( 0.21 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.680 ( 2.464 14.863 3.460) 15.458 2.844 ( 8.455 19.644 2.658) 21.551 3.294 ( 8.089 7.198 -5.473) 12.133 3.786 ( 6.654 11.584 -16.108) 20.927 3.966 ( -1.433 0.410 3.672) 3.964 4.255 ( 4.925 3.868 2.679) 6.811 4.589 ( -0.042 -0.479 1.319) 1.404 5.242 ( 6.154 7.163 6.477) 11.452 5.394 ( 3.359 0.632 -0.563) 3.464 7.618 ( -7.393 -12.988 -0.629) 14.958 8.703 ( -1.925 -7.001 0.617) 7.287 9.351 ( -4.362 -10.046 -1.148) 11.012 10.454 ( 3.769 6.916 -0.946) 7.932 12.810 ( 7.327 0.216 -3.586) 8.160 13.398 ( -11.003 -0.512 4.361) 11.847 ======================= Grid point 470 (99/144) ======================= q-point: ( 0.29 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.850 ( 0.988 12.674 2.522) 12.960 3.193 ( 8.200 18.898 1.396) 20.648 3.457 ( 2.742 4.291 -1.559) 5.326 3.944 ( -2.385 2.524 3.656) 5.043 4.012 ( 6.739 8.057 -12.656) 16.447 4.337 ( 1.727 0.750 0.085) 1.884 4.568 ( -2.425 1.449 1.327) 3.121 5.331 ( -1.809 4.474 0.904) 4.910 5.511 ( 11.330 -5.844 4.040) 13.373 7.363 ( -7.157 -10.306 0.249) 12.550 8.652 ( 1.664 -2.609 -0.625) 3.157 9.155 ( -5.659 -10.436 0.963) 11.911 10.587 ( 1.899 8.436 -0.591) 8.667 12.915 ( 3.603 0.280 -4.995) 6.165 13.242 ( -5.017 -1.107 3.928) 6.468 ======================= Grid point 471 (100/144) ======================= q-point: ( 0.36 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.973 ( -1.011 11.226 1.360) 11.353 3.458 ( -2.291 -3.531 3.466) 5.453 3.503 ( 3.955 19.104 -1.641) 19.578 3.916 ( -5.231 3.038 2.876) 6.698 4.166 ( 4.185 2.231 -6.900) 8.372 4.340 ( -2.709 2.439 -2.696) 4.534 4.556 ( -2.075 4.506 0.270) 4.968 5.315 ( -1.678 -0.353 -0.348) 1.749 5.616 ( 8.816 -9.564 4.489) 13.760 7.190 ( -2.021 -6.116 0.766) 6.487 8.686 ( 2.455 -0.565 -0.948) 2.692 8.972 ( -2.541 -7.854 2.166) 8.534 10.675 ( -1.627 7.681 -0.844) 7.897 12.918 ( -4.148 2.115 -0.923) 4.747 13.223 ( 4.901 -3.237 -0.894) 5.941 ======================= Grid point 472 (101/144) ======================= q-point: (-0.57 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.032 ( -4.173 8.128 -1.660) 9.286 3.313 ( -9.270 -2.298 5.851) 11.200 3.729 ( 2.045 13.295 -4.304) 14.123 3.781 ( -10.917 -1.198 4.173) 11.749 4.198 ( -0.711 -2.835 -4.571) 5.426 4.312 ( -3.646 4.253 -2.722) 6.228 4.575 ( -1.924 5.100 -0.952) 5.533 5.283 ( -1.119 -0.175 1.133) 1.602 5.616 ( 3.147 -11.354 3.985) 12.438 7.187 ( 6.113 -1.322 0.705) 6.294 8.660 ( -2.807 -2.156 -0.567) 3.585 8.981 ( 8.279 -1.810 1.863) 8.677 10.677 ( -5.658 5.262 -0.896) 7.779 12.856 ( -5.193 3.432 0.357) 6.235 13.300 ( 7.498 -4.854 -2.213) 9.202 ======================= Grid point 473 (102/144) ======================= q-point: (-0.50 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.944 ( -9.941 -2.387 -2.735) 10.583 3.127 ( -13.291 4.770 6.701) 15.630 3.515 ( -14.497 -2.591 0.104) 14.727 3.862 ( -0.147 7.449 -5.923) 9.518 4.077 ( -7.611 -4.484 -5.609) 10.464 4.299 ( -2.334 2.267 0.366) 3.274 4.584 ( -1.015 2.044 0.358) 2.310 5.280 ( -2.625 5.615 3.831) 7.287 5.506 ( -2.613 -10.006 2.714) 10.692 7.361 ( 12.557 1.237 0.154) 12.619 8.622 ( 0.855 0.022 -0.333) 0.917 9.152 ( 10.990 -0.113 0.890) 11.027 10.590 ( -8.186 2.324 -0.677) 8.536 12.818 ( -3.979 5.020 -1.294) 6.535 13.369 ( 6.870 -7.018 0.100) 9.821 ======================= Grid point 484 (103/144) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.085 ( 1.612 9.711 0.668) 9.866 3.339 ( 6.438 -0.553 5.160) 8.269 3.695 ( -0.143 14.280 3.204) 14.635 3.942 ( 5.638 -1.117 -1.118) 5.855 4.141 ( -0.708 2.053 -7.062) 7.389 4.370 ( 2.744 2.871 -1.686) 4.314 4.621 ( 0.467 3.394 -1.955) 3.945 5.357 ( 3.495 -3.588 3.011) 5.844 5.426 ( -3.820 0.020 0.953) 3.937 7.175 ( -4.107 -7.319 0.322) 8.398 8.649 ( 2.365 2.264 0.288) 3.287 8.959 ( -5.368 -8.664 2.114) 10.409 10.732 ( 2.964 5.297 -0.897) 6.136 12.937 ( 4.934 2.026 -2.210) 5.773 13.199 ( -6.127 -3.072 0.256) 6.859 ======================= Grid point 485 (104/144) ======================= q-point: ( 0.36 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.180 ( -2.868 8.429 1.511) 9.031 3.344 ( 0.501 -5.817 4.130) 7.152 3.815 ( -0.388 7.690 7.696) 10.887 3.972 ( -6.360 4.176 -3.651) 8.439 4.130 ( 3.445 -4.234 -4.898) 7.334 4.413 ( -1.893 2.702 -1.562) 3.650 4.662 ( -1.727 4.156 -4.344) 6.255 5.314 ( -2.260 1.404 0.938) 2.820 5.429 ( 5.324 -7.743 1.962) 9.599 7.096 ( 1.465 -2.610 0.256) 3.004 8.709 ( -2.053 2.522 0.963) 3.392 8.836 ( 3.428 -5.213 2.258) 6.635 10.788 ( -1.672 2.944 -1.102) 3.561 12.987 ( -4.368 4.422 -0.906) 6.281 13.135 ( 4.878 -5.050 -1.220) 7.126 ======================= Grid point 633 (105/144) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 0.000 0.000 20.677) 20.677 1.730 ( 0.000 0.000 20.677) 20.677 2.372 ( 0.000 0.000 -16.921) 16.921 2.372 ( 0.000 -0.000 -16.921) 16.921 2.853 ( 0.000 -0.000 33.251) 33.251 4.017 ( 0.000 -0.000 0.854) 0.854 4.017 ( 0.000 0.000 0.854) 0.854 4.102 ( -0.000 -0.000 -28.987) 28.987 6.775 ( 0.000 0.000 3.323) 3.323 8.604 ( 0.000 -0.000 1.478) 1.478 8.604 ( 0.000 -0.000 1.478) 1.478 10.005 ( 0.000 -0.000 -1.302) 1.302 10.005 ( -0.000 0.000 -1.302) 1.302 11.352 ( -0.000 -0.000 -0.450) 0.450 15.497 ( 0.000 -0.000 0.436) 0.436 ======================= Grid point 634 (106/144) ======================= q-point: ( 0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 1.253 0.723 22.480) 22.526 1.859 ( 7.087 4.092 21.746) 23.235 2.306 ( -1.665 -0.961 -16.613) 16.724 2.477 ( 6.090 3.516 -17.936) 19.266 3.049 ( 14.945 8.629 26.735) 31.821 4.013 ( -0.168 -0.097 1.417) 1.430 4.090 ( 4.360 2.517 -7.638) 9.148 4.150 ( 5.886 3.398 -18.070) 19.306 6.318 ( -27.707 -15.997 3.711) 32.208 8.576 ( -3.125 -1.804 0.003) 3.608 9.019 ( 23.447 13.537 0.373) 27.077 9.979 ( -2.394 -1.382 -3.645) 4.575 9.994 ( -0.300 -0.173 -0.038) 0.348 11.538 ( 15.211 8.782 -0.685) 17.578 15.190 ( -23.854 -13.772 3.374) 27.750 ======================= Grid point 635 (107/144) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 5.217 3.012 20.835) 21.688 2.035 ( 7.174 4.142 28.038) 29.236 2.343 ( 5.690 3.285 -23.822) 24.711 2.656 ( 9.099 5.253 -17.267) 20.213 3.469 ( 19.066 11.008 17.853) 28.345 4.010 ( -0.058 -0.033 2.114) 2.115 4.211 ( 6.867 3.965 -13.659) 15.794 4.386 ( 12.713 7.340 -5.178) 15.566 5.759 ( -18.232 -10.526 0.182) 21.053 8.451 ( -7.499 -4.330 -1.117) 8.731 9.368 ( 4.568 2.637 4.393) 6.864 9.911 ( -2.931 -1.692 -11.233) 11.732 9.999 ( 0.888 0.513 1.000) 1.432 11.990 ( 20.662 11.929 -1.630) 23.914 14.533 ( -28.568 -16.494 8.672) 34.108 ======================= Grid point 636 (108/144) ======================= q-point: ( 0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 7.352 4.245 16.637) 18.678 2.184 ( 6.015 3.473 17.814) 19.120 2.587 ( 14.266 8.236 -15.154) 22.383 2.899 ( 11.338 6.546 -15.515) 20.300 3.882 ( 15.029 8.677 8.162) 19.178 4.009 ( -0.035 -0.020 2.996) 2.997 4.413 ( 9.497 5.483 -6.732) 12.868 4.694 ( 11.998 6.927 -2.609) 14.098 5.484 ( -4.493 -2.594 -3.869) 6.471 8.225 ( -11.571 -6.681 -1.269) 13.422 9.282 ( -9.534 -5.504 4.895) 12.048 9.837 ( -4.022 -2.322 -13.294) 14.082 10.040 ( 2.630 1.519 1.236) 3.279 12.412 ( 14.141 8.164 -3.496) 16.698 13.957 ( -19.254 -11.116 12.406) 25.459 ======================= Grid point 637 (109/144) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( 7.521 4.342 11.369) 14.306 2.340 ( 7.308 4.219 8.940) 12.294 2.966 ( 17.070 9.855 -6.226) 20.671 3.179 ( 12.139 7.008 -13.101) 19.186 4.005 ( -0.420 -0.242 3.940) 3.970 4.160 ( 8.778 5.068 0.437) 10.145 4.576 ( 2.251 1.300 -2.014) 3.288 4.920 ( 8.715 5.032 -2.027) 10.265 5.573 ( 10.830 6.253 -3.209) 12.911 7.922 ( -13.668 -7.891 -0.663) 15.796 9.018 ( -11.292 -6.520 0.086) 13.040 9.703 ( -7.371 -4.256 -8.470) 12.007 10.119 ( 3.844 2.219 0.821) 4.514 12.652 ( 6.799 3.926 -5.310) 9.479 13.626 ( -9.575 -5.528 13.451) 17.412 ======================= Grid point 638 (110/144) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 6.279 3.625 6.131) 9.495 2.522 ( 7.847 4.531 4.681) 10.199 3.354 ( 15.190 8.770 -1.690) 17.621 3.455 ( 11.010 6.356 -10.071) 16.219 3.985 ( -1.374 -0.793 4.516) 4.787 4.302 ( 3.150 1.818 -2.842) 4.615 4.533 ( -3.870 -2.234 -1.793) 4.815 5.137 ( 8.853 5.111 -0.820) 10.255 5.875 ( 12.829 7.407 -0.292) 14.817 7.607 ( -12.500 -7.217 0.051) 14.434 8.807 ( -5.914 -3.414 -2.873) 7.408 9.496 ( -9.996 -5.771 -4.131) 12.259 10.211 ( 3.790 2.188 0.275) 4.385 12.765 ( 3.387 1.955 -5.318) 6.601 13.465 ( -4.808 -2.776 10.997) 12.319 ======================= Grid point 639 (111/144) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( 4.184 2.416 1.416) 5.035 2.693 ( 6.330 3.654 0.216) 7.312 3.657 ( 10.093 5.827 1.398) 11.738 3.673 ( 6.517 3.762 -4.458) 8.746 3.945 ( -1.487 -0.858 2.426) 2.972 4.285 ( -4.215 -2.434 -4.169) 6.409 4.476 ( -0.530 -0.306 0.033) 0.613 5.304 ( 4.982 2.876 -0.028) 5.752 6.120 ( 7.269 4.197 1.948) 8.617 7.363 ( -7.621 -4.400 0.480) 8.813 8.746 ( 0.298 0.172 -3.598) 3.614 9.257 ( -9.463 -5.464 -1.106) 10.983 10.286 ( 2.349 1.356 -0.082) 2.714 12.822 ( 1.378 0.796 -2.586) 3.036 13.388 ( -1.554 -0.897 5.110) 5.415 ======================= Grid point 640 (112/144) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( 1.657 0.957 -2.672) 3.286 2.802 ( 2.540 1.467 -5.601) 6.323 3.692 ( -4.909 -2.834 7.047) 9.044 3.797 ( 0.769 0.444 3.166) 3.288 3.970 ( 3.505 2.024 -5.767) 7.045 4.188 ( -2.228 -1.286 -2.142) 3.348 4.470 ( -0.524 -0.303 1.115) 1.268 5.362 ( -0.121 -0.070 0.427) 0.449 6.197 ( -0.945 -0.546 4.023) 4.168 7.270 ( -0.004 -0.002 0.606) 0.606 8.757 ( -1.268 -0.732 -2.251) 2.685 9.123 ( 0.076 0.044 0.151) 0.174 10.315 ( 0.013 0.008 -0.205) 0.206 12.819 ( -1.667 -0.962 1.782) 2.623 13.405 ( 2.978 1.719 -2.324) 4.150 ======================= Grid point 642 (113/144) ======================= q-point: (-0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( -0.848 -0.490 -6.144) 6.221 2.798 ( -3.027 -1.748 -9.762) 10.369 3.503 ( -10.394 -6.001 10.427) 15.899 3.684 ( -9.218 -5.322 -0.606) 10.662 4.048 ( 2.477 1.430 -5.948) 6.600 4.202 ( 1.965 1.135 3.256) 3.969 4.453 ( -0.411 -0.238 2.054) 2.108 5.299 ( -5.191 -2.997 0.676) 6.032 6.076 ( -9.095 -5.251 6.085) 12.137 7.363 ( 7.541 4.354 0.546) 8.724 8.702 ( -1.354 -0.782 0.551) 1.658 9.247 ( 8.416 4.859 -0.374) 9.725 10.287 ( -2.256 -1.302 -0.189) 2.611 12.757 ( -3.237 -1.869 3.867) 5.378 13.513 ( 5.751 3.320 -6.750) 9.469 ======================= Grid point 643 (114/144) ======================= q-point: (-0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( -2.954 -1.706 -8.889) 9.521 2.663 ( -8.117 -4.686 -8.160) 12.427 3.223 ( -13.023 -7.519 12.002) 19.241 3.408 ( -13.599 -7.852 -7.353) 17.339 4.082 ( 0.501 0.290 -4.531) 4.567 4.198 ( -3.219 -1.858 6.564) 7.543 4.485 ( 3.202 1.848 2.800) 4.638 5.129 ( -8.830 -5.098 0.362) 10.203 5.792 ( -14.276 -8.242 7.431) 18.082 7.602 ( 12.156 7.018 0.545) 14.047 8.754 ( 6.266 3.618 2.040) 7.518 9.452 ( 8.201 4.735 -0.133) 9.470 10.217 ( -3.501 -2.021 -0.227) 4.049 12.678 ( -3.550 -2.049 3.948) 5.691 13.659 ( 6.490 3.747 -8.005) 10.965 ======================= Grid point 644 (115/144) ======================= q-point: (-0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.346 ( -4.641 -2.680 -10.041) 11.381 2.429 ( -11.617 -6.707 0.492) 13.424 2.907 ( -13.400 -7.736 12.174) 19.688 3.074 ( -13.944 -8.051 -16.590) 23.119 4.055 ( -8.686 -5.015 9.628) 13.903 4.078 ( -0.658 -0.380 -3.015) 3.110 4.541 ( -0.376 -0.217 2.081) 2.126 4.905 ( -10.033 -5.792 -0.178) 11.586 5.470 ( -10.594 -6.116 5.998) 13.624 7.905 ( 13.015 7.514 0.946) 15.058 8.996 ( 13.817 7.977 2.499) 16.149 9.607 ( 4.514 2.606 0.364) 5.226 10.134 ( -3.333 -1.925 -0.572) 3.891 12.576 ( -5.667 -3.272 3.007) 7.201 13.829 ( 8.589 4.959 -6.691) 11.964 ======================= Grid point 645 (116/144) ======================= q-point: (-0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( -13.171 -7.604 13.533) 20.358 2.216 ( -6.452 -3.725 -6.211) 9.699 2.616 ( -10.797 -6.234 7.642) 14.623 2.786 ( -10.302 -5.948 -24.678) 27.396 3.793 ( -13.523 -7.808 14.520) 21.323 4.057 ( -0.950 -0.548 -1.634) 1.968 4.428 ( -8.021 -4.631 -5.080) 10.564 4.625 ( -13.832 -7.986 2.910) 16.235 5.418 ( 6.647 3.838 1.968) 7.924 8.192 ( 10.997 6.349 1.779) 12.823 9.363 ( 16.037 9.259 0.144) 18.519 9.650 ( -1.130 -0.653 1.866) 2.277 10.068 ( -2.174 -1.255 -1.287) 2.821 12.373 ( -12.318 -7.112 0.940) 14.255 14.106 ( 15.881 9.169 -2.489) 18.506 ======================= Grid point 646 (117/144) ======================= q-point: (-0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( -9.337 -5.391 23.379) 25.745 2.041 ( -8.157 -4.710 5.423) 10.869 2.421 ( -5.545 -3.201 -4.059) 7.581 2.581 ( -7.372 -4.256 -24.104) 25.564 3.428 ( -17.001 -9.815 20.018) 28.037 4.037 ( -0.711 -0.411 -0.529) 0.977 4.239 ( -6.915 -3.992 -16.064) 17.939 4.312 ( -11.686 -6.747 2.787) 13.778 5.734 ( 19.561 11.293 2.440) 22.718 8.412 ( 7.600 4.388 2.514) 9.128 9.491 ( -10.880 -6.281 -6.136) 13.981 9.729 ( 11.633 6.716 5.305) 14.442 10.032 ( -0.969 -0.560 -1.985) 2.279 11.986 ( -19.761 -11.409 -0.988) 22.840 14.597 ( 25.280 14.596 2.131) 29.269 ======================= Grid point 647 (118/144) ======================= q-point: (-0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( -2.391 -1.380 25.107) 25.258 1.856 ( -7.034 -4.061 15.372) 17.386 2.348 ( -0.891 -0.514 -13.107) 13.147 2.441 ( -4.183 -2.415 -18.628) 19.244 3.043 ( -14.142 -8.165 26.695) 31.294 4.025 ( -0.397 -0.229 0.265) 0.529 4.095 ( -6.548 -3.781 1.534) 7.715 4.129 ( -2.570 -1.484 -25.485) 25.657 6.315 ( 28.160 16.258 4.006) 32.762 8.549 ( 4.046 2.336 2.469) 5.285 9.051 ( -25.298 -14.606 -2.476) 29.316 9.937 ( 5.673 3.275 0.309) 6.558 10.016 ( -0.460 -0.265 -2.065) 2.132 11.540 ( -15.380 -8.879 -0.889) 17.781 15.200 ( 22.642 13.072 2.341) 26.249 ======================= Grid point 649 (119/144) ======================= q-point: ( 0.07 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 1.597 6.622 22.428) 23.440 2.001 ( 5.328 9.345 19.004) 21.837 2.342 ( -1.046 4.444 -16.239) 16.869 2.574 ( 6.588 6.179 -18.999) 21.037 3.335 ( 11.550 17.510 20.904) 29.614 4.017 ( -0.707 0.637 0.196) 0.971 4.190 ( 2.226 6.587 -14.008) 15.639 4.275 ( 8.856 9.369 -4.212) 13.563 5.875 ( -12.188 -22.538 2.183) 25.715 8.479 ( -2.149 -6.977 0.861) 7.351 9.364 ( 4.126 14.644 -0.387) 15.219 9.839 ( -0.737 -11.005 -1.795) 11.175 10.034 ( 0.775 2.461 -2.312) 3.465 11.861 ( 11.879 20.633 -1.215) 23.839 14.738 ( -17.774 -26.969 5.015) 32.686 ======================= Grid point 650 (120/144) ======================= q-point: ( 0.14 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 4.100 9.159 16.068) 18.944 2.191 ( 3.172 11.088 23.813) 26.459 2.460 ( 8.395 7.981 -19.975) 23.090 2.784 ( 9.474 7.166 -17.397) 21.066 3.735 ( 13.831 13.777 12.899) 23.399 4.016 ( -0.353 0.815 1.466) 1.714 4.337 ( 6.060 7.536 -8.932) 13.164 4.573 ( 11.849 11.291 -2.106) 16.502 5.524 ( -7.182 -11.039 -1.808) 13.293 8.317 ( -7.182 -8.547 -0.727) 11.188 9.396 ( -8.096 -1.445 6.459) 10.457 9.732 ( 3.213 -12.031 -9.222) 15.496 10.087 ( 0.308 5.215 -2.331) 5.721 12.282 ( 13.033 14.786 -2.071) 19.819 14.157 ( -19.076 -18.246 8.516) 27.737 ======================= Grid point 651 (121/144) ======================= q-point: ( 0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( 5.251 11.482 9.898) 16.043 2.340 ( 1.349 11.571 14.362) 18.493 2.778 ( 15.432 10.283 -9.327) 20.758 3.050 ( 11.441 8.329 -14.898) 20.548 4.011 ( 0.580 0.750 3.786) 3.903 4.067 ( 8.674 8.222 3.014) 12.326 4.523 ( 6.163 4.485 -3.121) 8.236 4.863 ( 7.052 9.976 -0.755) 12.240 5.438 ( 6.262 -1.694 -3.872) 7.555 8.059 ( -11.246 -9.366 -0.988) 14.669 9.142 ( -11.752 -8.818 2.758) 14.949 9.670 ( 1.142 -10.295 -7.929) 13.045 10.149 ( 0.017 6.766 -0.768) 6.810 12.580 ( 7.779 7.607 -3.865) 11.546 13.741 ( -11.967 -9.591 11.026) 18.888 ======================= Grid point 652 (122/144) ======================= q-point: ( 0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( 3.368 14.762 5.356) 16.061 2.486 ( 2.847 9.900 8.618) 13.431 3.167 ( 16.125 9.537 -2.978) 18.969 3.342 ( 11.116 9.110 -12.175) 18.836 4.004 ( -1.099 0.155 4.027) 4.177 4.256 ( 5.059 3.893 -1.371) 6.530 4.579 ( -2.045 -0.423 -1.409) 2.519 5.057 ( 6.366 7.703 -0.967) 10.040 5.668 ( 15.668 2.557 -1.351) 15.933 7.751 ( -12.488 -8.783 -0.438) 15.273 8.873 ( -7.917 -7.534 -1.281) 11.004 9.541 ( -4.190 -9.748 -4.842) 11.663 10.229 ( 0.685 7.493 0.044) 7.524 12.731 ( 3.646 3.555 -5.202) 7.279 13.516 ( -5.853 -5.321 11.130) 13.655 ======================= Grid point 653 (123/144) ======================= q-point: ( 0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.491 ( -1.865 16.802 2.906) 17.153 2.646 ( 5.145 7.402 3.003) 9.501 3.511 ( 12.913 6.263 0.482) 14.360 3.610 ( 8.218 8.798 -8.575) 14.781 3.976 ( -2.070 0.060 4.169) 4.656 4.317 ( -0.757 -0.455 -3.510) 3.620 4.509 ( -3.466 -0.046 -0.583) 3.515 5.235 ( 6.136 4.060 -0.388) 7.368 5.950 ( 13.566 -0.217 0.956) 13.601 7.468 ( -9.990 -6.458 0.198) 11.897 8.735 ( -1.257 -3.447 -3.055) 4.774 9.337 ( -7.493 -8.813 -1.963) 11.733 10.314 ( 0.055 7.381 -0.019) 7.381 12.806 ( 1.972 1.936 -4.291) 5.104 13.399 ( -2.441 -3.668 7.793) 8.952 ======================= Grid point 654 (124/144) ======================= q-point: ( 0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( -5.110 14.393 1.038) 15.308 2.797 ( 2.849 6.853 -3.909) 8.388 3.718 ( 4.881 -0.231 4.553) 6.679 3.768 ( 0.579 5.178 -0.807) 5.273 3.970 ( 1.004 3.950 -1.334) 4.288 4.233 ( -4.856 -2.466 -3.564) 6.509 4.482 ( -0.858 0.705 0.593) 1.259 5.338 ( 2.753 0.334 0.145) 2.777 6.111 ( 7.106 -4.917 2.700) 9.053 7.294 ( -3.822 -2.578 0.601) 4.649 8.733 ( 2.056 -1.610 -2.951) 3.941 9.140 ( -4.586 -5.271 0.102) 6.987 10.370 ( -2.020 6.447 -0.195) 6.759 12.835 ( -0.412 0.410 -0.538) 0.792 13.362 ( 1.697 -1.734 1.246) 2.728 ======================= Grid point 655 (125/144) ======================= q-point: (-0.50 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.608 ( -6.997 10.866 -1.778) 13.046 2.862 ( -2.667 4.809 -9.455) 10.938 3.635 ( -8.781 -2.968 9.200) 13.060 3.766 ( -4.528 -2.369 0.942) 5.197 4.042 ( 0.292 3.768 -5.911) 7.016 4.185 ( 1.454 1.189 0.471) 1.936 4.472 ( -1.112 0.821 1.450) 2.003 5.334 ( -1.917 -2.457 0.572) 3.169 6.093 ( -1.068 -9.207 4.461) 10.287 7.293 ( 4.105 1.906 0.685) 4.577 8.708 ( -1.493 -3.404 -0.559) 3.759 9.140 ( 6.490 1.202 -0.019) 6.601 10.370 ( -4.529 5.019 -0.251) 6.765 12.798 ( -2.977 -0.926 2.911) 4.266 13.425 ( 5.917 0.097 -4.637) 7.518 ======================= Grid point 656 (126/144) ======================= q-point: (-0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.561 ( -8.357 6.543 -5.139) 11.792 2.797 ( -8.465 2.288 -9.772) 13.129 3.398 ( -13.368 -4.309 10.670) 17.639 3.569 ( -11.976 -5.611 -4.528) 13.979 4.068 ( 0.745 0.144 -3.876) 3.949 4.230 ( -0.447 1.443 4.004) 4.279 4.480 ( 0.549 3.229 1.994) 3.835 5.226 ( -6.597 -3.428 0.723) 7.470 5.895 ( -8.597 -11.892 6.154) 15.912 7.465 ( 10.501 5.318 0.435) 11.779 8.688 ( 3.072 -0.302 1.349) 3.368 9.316 ( 9.963 1.755 -0.147) 10.117 10.317 ( -6.296 3.690 -0.251) 7.302 12.728 ( -3.667 -0.746 3.696) 5.260 13.550 ( 7.661 0.169 -6.915) 10.322 ======================= Grid point 657 (127/144) ======================= q-point: (-0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( -9.057 0.217 -7.561) 11.800 2.630 ( -12.528 2.569 -3.703) 13.315 3.092 ( -15.149 -5.550 11.285) 19.689 3.261 ( -15.112 -6.334 -12.557) 20.644 4.069 ( -0.124 -1.435 -1.082) 1.801 4.170 ( -6.303 -0.526 5.262) 8.228 4.545 ( 1.234 3.105 2.025) 3.906 5.051 ( -9.846 -1.350 0.114) 9.938 5.582 ( -11.537 -11.582 6.410) 17.559 7.743 ( 13.381 6.423 0.294) 14.846 8.835 ( 11.315 4.267 2.338) 12.317 9.489 ( 8.348 -0.884 -0.004) 8.395 10.234 ( -6.572 2.983 -0.447) 7.231 12.653 ( -4.735 -0.194 3.170) 5.701 13.694 ( 8.949 -0.393 -6.469) 11.049 ======================= Grid point 658 (128/144) ======================= q-point: (-0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( -10.547 -5.999 -0.752) 12.157 2.426 ( -13.960 3.773 2.085) 14.611 2.767 ( -14.050 -6.671 7.812) 17.405 2.949 ( -13.422 -3.466 -20.274) 24.560 3.974 ( -10.832 -2.134 10.413) 15.176 4.070 ( -1.993 -0.647 -1.492) 2.572 4.517 ( -5.589 -2.057 -1.134) 6.062 4.839 ( -14.721 -0.702 1.564) 14.820 5.364 ( -0.581 -3.576 2.568) 4.440 8.042 ( 12.977 5.509 0.641) 14.112 9.154 ( 17.175 7.107 2.604) 18.769 9.579 ( 4.442 -4.014 -0.359) 5.997 10.154 ( -5.637 2.685 -1.059) 6.333 12.531 ( -9.445 -0.996 1.639) 9.638 13.883 ( 13.757 0.235 -3.225) 14.132 ======================= Grid point 659 (129/144) ======================= q-point: (-0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( -11.150 -5.831 14.204) 18.976 2.213 ( -12.979 0.945 8.920) 15.777 2.493 ( -9.048 -5.548 -5.116) 11.782 2.726 ( -10.452 0.377 -21.782) 24.163 3.694 ( -18.130 -1.417 15.449) 23.862 4.039 ( -0.811 -1.272 -0.577) 1.615 4.350 ( -8.895 -2.521 -8.575) 12.610 4.531 ( -16.867 -1.089 1.400) 16.960 5.497 ( 13.884 3.164 0.568) 14.251 8.297 ( 10.421 3.605 1.133) 11.085 9.532 ( 14.903 0.548 8.249) 17.042 9.560 ( -0.320 0.743 -7.950) 7.991 10.089 ( -4.349 1.676 -1.986) 5.066 12.268 ( -18.461 -2.588 -0.479) 18.647 14.222 ( 24.091 1.493 2.024) 24.222 ======================= Grid point 664 (130/144) ======================= q-point: ( 0.14 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( 3.628 13.201 5.284) 14.675 2.464 ( 4.389 14.669 18.053) 23.672 2.666 ( 7.665 12.384 -10.594) 18.010 2.952 ( 9.320 9.611 -17.717) 22.207 3.976 ( 6.858 7.920 8.506) 13.495 4.052 ( 1.196 3.828 0.364) 4.028 4.488 ( 3.722 6.608 -3.587) 8.389 4.847 ( 9.508 14.944 1.779) 17.801 5.347 ( -0.805 -5.559 -1.913) 5.933 8.108 ( -6.207 -11.852 -0.499) 13.389 9.231 ( -9.911 -14.658 4.579) 18.277 9.547 ( 0.894 -5.052 -5.013) 7.173 10.189 ( 2.831 4.942 -1.609) 5.918 12.536 ( 7.044 9.471 -0.987) 11.845 13.842 ( -11.632 -12.230 3.936) 17.331 ======================= Grid point 665 (131/144) ======================= q-point: ( 0.21 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( 6.041 14.271 0.848) 15.520 2.650 ( -1.803 18.588 14.209) 23.466 2.994 ( 14.396 10.525 -4.567) 18.409 3.241 ( 11.371 10.419 -14.704) 21.309 4.023 ( -0.599 0.556 2.893) 3.006 4.211 ( 5.400 5.454 1.061) 7.748 4.585 ( 1.581 1.697 -0.988) 2.521 5.096 ( 1.584 12.435 1.606) 12.638 5.410 ( 12.568 -1.238 -1.982) 12.783 7.847 ( -9.465 -11.360 -0.888) 14.813 8.925 ( -8.458 -11.617 1.044) 14.408 9.483 ( -0.966 -7.945 -3.410) 8.700 10.292 ( 1.838 7.253 -0.595) 7.506 12.703 ( 4.246 4.348 -2.759) 6.675 13.574 ( -7.921 -6.807 6.228) 12.160 ======================= Grid point 666 (132/144) ======================= q-point: ( 0.29 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.626 ( 6.172 13.191 -1.150) 14.609 2.792 ( -5.175 21.660 9.392) 24.170 3.341 ( 13.726 7.192 0.520) 15.505 3.546 ( 10.511 10.562 -12.192) 19.253 4.010 ( -1.373 0.355 3.656) 3.922 4.311 ( 1.763 1.516 -1.693) 2.877 4.575 ( -2.953 0.114 -0.218) 2.963 5.213 ( 1.471 7.230 -0.118) 7.379 5.667 ( 15.928 -2.649 0.418) 16.152 7.565 ( -9.729 -9.525 -0.357) 13.620 8.726 ( -3.269 -6.347 -1.406) 7.276 9.346 ( -4.440 -9.135 -1.741) 10.305 10.400 ( 0.777 8.937 -0.110) 8.972 12.792 ( 2.346 2.522 -4.050) 5.317 13.410 ( -4.217 -5.093 6.737) 9.439 ======================= Grid point 667 (133/144) ======================= q-point: ( 0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.815 ( 1.103 9.271 3.596) 10.005 2.925 ( -5.861 24.199 -1.935) 24.973 3.591 ( 8.877 1.235 2.939) 9.432 3.806 ( 5.599 9.984 -7.207) 13.527 3.995 ( -0.395 1.964 3.466) 4.003 4.293 ( -3.756 -1.520 -3.058) 5.076 4.524 ( -2.713 1.354 0.332) 3.051 5.295 ( 2.279 1.819 -0.250) 2.927 5.871 ( 12.238 -7.228 1.635) 14.307 7.337 ( -5.967 -6.533 0.278) 8.852 8.677 ( 1.738 -1.967 -2.253) 3.460 9.162 ( -5.385 -8.164 -0.014) 9.780 10.488 ( -1.494 9.128 -0.160) 9.251 12.844 ( 0.736 1.977 -2.795) 3.502 13.318 ( -0.526 -4.330 3.850) 5.818 ======================= Grid point 668 (134/144) ======================= q-point: ( 0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.864 ( -5.867 9.737 4.448) 12.207 3.040 ( -6.928 18.273 -9.467) 21.714 3.668 ( 1.454 -3.653 4.605) 6.055 3.862 ( -5.855 3.474 2.991) 7.436 4.096 ( 2.740 7.717 -3.128) 8.766 4.184 ( -3.603 -2.530 -2.934) 5.291 4.508 ( -1.384 1.979 0.694) 2.513 5.322 ( 0.549 -1.535 0.290) 1.655 5.938 ( 5.989 -11.414 2.559) 13.142 7.246 ( 1.220 -2.346 0.681) 2.731 8.689 ( 0.066 -2.237 -1.242) 2.559 9.055 ( 1.982 -3.108 0.625) 3.739 10.524 ( -4.524 7.921 -0.303) 9.127 12.844 ( -2.389 0.746 0.897) 2.659 13.317 ( 4.541 -2.704 -1.621) 5.528 ======================= Grid point 670 (135/144) ======================= q-point: (-0.50 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.810 ( -9.878 6.705 -0.009) 11.939 3.037 ( -11.030 12.531 -8.115) 18.562 3.577 ( -8.664 -2.051 6.157) 10.825 3.713 ( -10.356 -3.335 -0.908) 10.917 4.078 ( -2.333 -0.286 -3.498) 4.214 4.242 ( 2.072 3.708 1.180) 4.409 4.517 ( -0.455 3.608 0.842) 3.733 5.285 ( -2.857 -1.389 0.903) 3.303 5.849 ( -1.330 -13.967 3.702) 14.510 7.334 ( 8.618 1.860 0.529) 8.832 8.646 ( -0.105 -2.173 0.575) 2.250 9.159 ( 9.030 0.506 0.185) 9.046 10.490 ( -7.107 5.887 -0.315) 9.234 12.791 ( -3.710 0.360 2.599) 4.544 13.405 ( 7.451 -2.060 -4.574) 8.982 ======================= Grid point 671 (136/144) ======================= q-point: (-0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.653 ( -12.487 1.544 -4.097) 13.232 2.924 ( -13.934 9.363 -1.624) 16.866 3.320 ( -15.915 -4.213 8.674) 18.608 3.462 ( -13.257 -4.054 -11.530) 18.031 4.055 ( -0.001 -1.124 -0.201) 1.141 4.258 ( -2.984 1.410 2.650) 4.232 4.563 ( 0.731 3.647 0.813) 3.807 5.206 ( -6.512 2.886 0.895) 7.178 5.622 ( -7.443 -14.079 4.518) 16.554 7.562 ( 13.047 3.752 -0.116) 13.576 8.695 ( 7.031 0.921 1.429) 7.234 9.328 ( 9.017 -0.168 -0.021) 9.018 10.402 ( -8.076 3.730 -0.336) 8.903 12.733 ( -3.745 1.176 2.213) 4.506 13.521 ( 8.378 -2.822 -4.257) 9.812 ======================= Grid point 672 (137/144) ======================= q-point: (-0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( -13.617 -2.292 -2.938) 14.118 2.737 ( -15.738 4.754 7.037) 17.883 2.972 ( -16.282 -6.081 2.980) 17.634 3.184 ( -14.987 -0.145 -16.164) 22.043 4.040 ( -0.669 -1.067 1.969) 2.337 4.178 ( -7.335 1.127 3.180) 8.073 4.578 ( -2.216 0.321 -0.183) 2.246 5.105 ( -12.030 5.499 1.416) 13.303 5.359 ( -5.424 -8.390 2.218) 10.234 7.843 ( 14.326 2.883 -0.524) 14.622 8.913 ( 14.954 2.735 2.216) 15.362 9.457 ( 6.246 -0.900 -1.108) 6.407 10.293 ( -7.204 1.866 -0.714) 7.476 12.669 ( -5.721 1.574 0.892) 6.000 13.650 ( 10.389 -3.477 -1.278) 11.030 ======================= Grid point 680 (138/144) ======================= q-point: ( 0.21 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.651 ( 6.207 12.918 -2.052) 14.478 3.053 ( 5.877 18.154 12.802) 22.978 3.211 ( 7.125 12.306 -2.323) 14.408 3.462 ( 10.129 10.571 -14.505) 20.609 4.033 ( -0.910 0.456 2.092) 2.327 4.288 ( 2.952 2.291 0.736) 3.808 4.599 ( 0.037 -0.136 -0.002) 0.141 5.339 ( 1.115 8.849 2.896) 9.377 5.387 ( 6.321 0.927 -0.294) 6.396 7.603 ( -7.009 -12.324 -0.594) 14.191 8.715 ( -3.651 -7.940 0.451) 8.751 9.329 ( -3.759 -7.632 -0.731) 8.539 10.442 ( 4.173 7.368 -0.267) 8.472 12.767 ( 3.316 2.279 -0.945) 4.133 13.454 ( -6.681 -5.273 1.311) 8.611 ======================= Grid point 681 (139/144) ======================= q-point: ( 0.29 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.871 ( 4.118 11.532 0.122) 12.246 3.289 ( -4.124 24.942 5.170) 25.804 3.446 ( 9.199 2.779 3.243) 10.142 3.751 ( 11.295 8.791 -12.630) 19.088 4.024 ( -0.945 1.387 3.373) 3.767 4.325 ( -0.401 0.119 -1.139) 1.213 4.582 ( -1.870 0.532 0.224) 1.958 5.342 ( -4.540 5.276 0.237) 6.965 5.568 ( 12.833 -6.677 1.248) 14.519 7.364 ( -6.482 -9.989 -0.098) 11.908 8.638 ( 0.443 -1.874 -0.766) 2.073 9.166 ( -4.985 -8.727 0.169) 10.052 10.579 ( 1.869 8.258 -0.174) 8.469 12.842 ( 2.451 2.624 -2.340) 4.286 13.306 ( -3.978 -5.164 2.562) 7.003 ======================= Grid point 682 (140/144) ======================= q-point: ( 0.36 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.014 ( -0.976 10.117 1.914) 10.342 3.406 ( -8.429 18.580 -3.256) 20.661 3.576 ( 4.746 0.364 4.677) 6.673 3.982 ( -0.557 5.826 -2.392) 6.323 4.055 ( 6.423 3.500 1.344) 7.437 4.273 ( -5.458 0.454 -3.445) 6.470 4.559 ( -1.825 2.040 0.119) 2.740 5.314 ( -1.526 0.296 -0.047) 1.555 5.677 ( 9.588 -11.112 1.454) 14.748 7.202 ( -1.506 -6.432 0.285) 6.612 8.668 ( 1.694 1.252 -0.821) 2.261 9.005 ( -2.272 -7.195 0.971) 7.607 10.663 ( -1.720 7.404 -0.326) 7.608 12.894 ( -0.615 3.102 -1.258) 3.404 13.222 ( 1.125 -5.026 0.775) 5.209 ======================= Grid point 683 (141/144) ======================= q-point: (-0.57 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.026 ( -7.547 6.449 0.409) 9.935 3.379 ( -9.682 9.588 0.639) 13.641 3.643 ( -0.940 4.986 -2.515) 5.664 3.886 ( -10.918 -1.710 4.546) 11.949 4.127 ( -2.932 -2.845 -2.583) 4.833 4.250 ( 1.261 6.437 -2.216) 6.924 4.563 ( -0.779 2.941 -0.295) 3.057 5.306 ( -0.025 1.106 0.825) 1.380 5.675 ( 4.377 -13.613 1.655) 14.395 7.200 ( 6.179 -1.919 0.429) 6.484 8.657 ( -2.846 -0.776 0.215) 2.957 9.008 ( 7.385 -1.611 0.685) 7.590 10.664 ( -5.491 5.197 -0.394) 7.570 12.871 ( -4.195 1.870 1.005) 4.702 13.253 ( 6.448 -3.373 -2.167) 7.593 ======================= Grid point 684 (142/144) ======================= q-point: (-0.50 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.886 ( -12.010 1.228 -1.851) 12.213 3.280 ( -12.876 9.392 5.502) 16.860 3.551 ( -15.381 -5.624 5.556) 17.293 3.642 ( -9.502 1.286 -13.026) 16.175 4.055 ( -1.694 -1.500 0.267) 2.279 4.305 ( -0.413 2.226 0.510) 2.321 4.585 ( 0.205 1.880 -0.105) 1.894 5.333 ( -1.915 7.154 1.373) 7.532 5.558 ( -1.635 -13.502 1.977) 13.744 7.362 ( 11.901 0.778 0.046) 11.926 8.624 ( 1.134 -0.088 0.480) 1.235 9.164 ( 9.677 0.120 0.337) 9.683 10.580 ( -8.065 2.428 -0.276) 8.427 12.813 ( -3.925 1.630 0.621) 4.295 13.349 ( 7.571 -2.940 -1.741) 8.306 ======================= Grid point 695 (143/144) ======================= q-point: ( 0.29 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.093 ( 4.749 9.753 0.251) 10.850 3.450 ( 2.047 -2.090 4.121) 5.054 3.735 ( -1.039 16.479 2.641) 16.722 3.879 ( 12.771 4.187 -6.488) 14.925 4.074 ( -1.272 2.868 1.130) 3.335 4.327 ( 0.863 0.478 -2.026) 2.253 4.594 ( -0.042 0.544 -0.680) 0.872 5.400 ( 0.063 -3.628 1.144) 3.805 5.442 ( -2.007 -0.701 0.477) 2.178 7.179 ( -4.129 -7.294 0.123) 8.382 8.655 ( 2.366 3.293 0.178) 4.059 8.990 ( -4.923 -8.301 0.847) 9.688 10.718 ( 2.848 4.989 -0.382) 5.757 12.907 ( 3.398 3.836 -0.695) 5.172 13.198 ( -4.576 -5.364 -0.156) 7.052 ======================= Grid point 696 (144/144) ======================= q-point: ( 0.36 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.214 ( -4.458 8.691 1.258) 9.849 3.414 ( 2.548 -6.249 2.177) 7.091 3.839 ( -5.080 13.697 -2.034) 14.750 4.014 ( -4.188 -3.020 0.511) 5.189 4.078 ( 4.223 -0.721 3.824) 5.743 4.342 ( -2.673 4.292 -4.681) 6.890 4.599 ( -0.597 1.342 -1.494) 2.095 5.330 ( -1.682 2.258 0.490) 2.858 5.457 ( 5.466 -9.136 0.745) 10.673 7.100 ( 1.646 -2.899 0.118) 3.336 8.725 ( -2.448 3.817 0.454) 4.557 8.871 ( 3.395 -5.608 0.976) 6.628 10.771 ( -1.613 2.812 -0.486) 3.278 12.973 ( -3.201 4.369 -0.369) 5.428 13.115 ( 3.708 -5.118 -0.587) 6.347 =================== 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 3/20580 10.0 2013.456 2013.456 2293.451 -0.000 -0.000 0.000 3/20580 20.0 816.694 816.694 885.173 0.000 -0.000 0.000 3/20580 30.0 343.285 343.285 329.978 0.000 -0.000 0.000 3/20580 40.0 190.317 190.317 172.852 0.000 -0.000 0.000 3/20580 50.0 126.443 126.443 111.604 0.000 -0.000 0.000 3/20580 60.0 92.484 92.484 80.570 0.000 -0.000 0.000 3/20580 70.0 71.745 71.745 62.204 0.000 -0.000 0.000 3/20580 80.0 57.988 57.988 50.248 0.000 -0.000 0.000 3/20580 90.0 48.337 48.337 41.946 0.000 -0.000 0.000 3/20580 100.0 41.273 41.273 35.901 0.000 -0.000 0.000 3/20580 110.0 35.928 35.928 31.334 0.000 -0.000 0.000 3/20580 120.0 31.769 31.769 27.780 0.000 -0.000 0.000 3/20580 130.0 28.456 28.456 24.945 0.000 -0.000 0.000 3/20580 140.0 25.765 25.765 22.636 0.000 -0.000 0.000 3/20580 150.0 23.539 23.539 20.723 0.000 -0.000 0.000 3/20580 160.0 21.672 21.672 19.114 0.000 -0.000 0.000 3/20580 170.0 20.084 20.084 17.743 0.000 -0.000 0.000 3/20580 180.0 18.717 18.717 16.560 0.000 -0.000 0.000 3/20580 190.0 17.530 17.530 15.530 0.000 -0.000 0.000 3/20580 200.0 16.489 16.489 14.624 0.000 -0.000 0.000 3/20580 210.0 15.568 15.568 13.822 0.000 -0.000 0.000 3/20580 220.0 14.749 14.749 13.107 0.000 -0.000 0.000 3/20580 230.0 14.014 14.014 12.464 0.000 -0.000 0.000 3/20580 240.0 13.351 13.351 11.884 0.000 -0.000 0.000 3/20580 250.0 12.751 12.751 11.357 0.000 -0.000 0.000 3/20580 260.0 12.204 12.204 10.877 0.000 -0.000 0.000 3/20580 270.0 11.704 11.704 10.437 0.000 -0.000 0.000 3/20580 280.0 11.244 11.244 10.032 0.000 -0.000 0.000 3/20580 290.0 10.821 10.821 9.659 0.000 -0.000 0.000 3/20580 300.0 10.429 10.429 9.313 0.000 -0.000 0.000 3/20580 310.0 10.065 10.065 8.992 0.000 -0.000 0.000 3/20580 320.0 9.727 9.727 8.694 0.000 -0.000 0.000 3/20580 330.0 9.412 9.412 8.414 0.000 -0.000 0.000 3/20580 340.0 9.117 9.117 8.153 0.000 -0.000 0.000 3/20580 350.0 8.840 8.840 7.908 0.000 -0.000 0.000 3/20580 360.0 8.580 8.580 7.678 0.000 -0.000 0.000 3/20580 370.0 8.336 8.336 7.461 0.000 -0.000 0.000 3/20580 380.0 8.105 8.105 7.256 0.000 -0.000 0.000 3/20580 390.0 7.887 7.887 7.063 0.000 -0.000 0.000 3/20580 400.0 7.681 7.681 6.880 0.000 -0.000 0.000 3/20580 410.0 7.486 7.486 6.706 0.000 -0.000 0.000 3/20580 420.0 7.300 7.300 6.541 0.000 -0.000 0.000 3/20580 430.0 7.124 7.124 6.384 0.000 -0.000 0.000 3/20580 440.0 6.956 6.956 6.235 0.000 -0.000 0.000 3/20580 450.0 6.796 6.796 6.092 0.000 -0.000 0.000 3/20580 460.0 6.644 6.644 5.956 0.000 -0.000 0.000 3/20580 470.0 6.498 6.498 5.826 0.000 -0.000 0.000 3/20580 480.0 6.359 6.359 5.702 0.000 -0.000 0.000 3/20580 490.0 6.225 6.225 5.583 0.000 -0.000 0.000 3/20580 500.0 6.097 6.097 5.469 0.000 -0.000 0.000 3/20580 510.0 5.975 5.975 5.360 0.000 -0.000 0.000 3/20580 520.0 5.857 5.857 5.255 0.000 -0.000 0.000 3/20580 530.0 5.744 5.744 5.154 0.000 -0.000 0.000 3/20580 540.0 5.635 5.635 5.057 0.000 -0.000 0.000 3/20580 550.0 5.531 5.531 4.963 0.000 -0.000 0.000 3/20580 560.0 5.430 5.430 4.873 0.000 -0.000 0.000 3/20580 570.0 5.333 5.333 4.787 0.000 -0.000 0.000 3/20580 580.0 5.240 5.240 4.703 0.000 -0.000 0.000 3/20580 590.0 5.149 5.149 4.622 0.000 -0.000 0.000 3/20580 600.0 5.062 5.062 4.544 0.000 -0.000 0.000 3/20580 610.0 4.978 4.978 4.469 0.000 -0.000 0.000 3/20580 620.0 4.896 4.896 4.396 0.000 -0.000 0.000 3/20580 630.0 4.817 4.817 4.326 0.000 -0.000 0.000 3/20580 640.0 4.741 4.741 4.257 0.000 -0.000 0.000 3/20580 650.0 4.667 4.667 4.191 0.000 -0.000 0.000 3/20580 660.0 4.596 4.596 4.127 0.000 -0.000 0.000 3/20580 670.0 4.526 4.526 4.065 0.000 -0.000 0.000 3/20580 680.0 4.459 4.459 4.005 0.000 -0.000 0.000 3/20580 690.0 4.394 4.394 3.946 0.000 -0.000 0.000 3/20580 700.0 4.330 4.330 3.890 0.000 -0.000 0.000 3/20580 710.0 4.269 4.269 3.834 0.000 -0.000 0.000 3/20580 720.0 4.209 4.209 3.781 0.000 -0.000 0.000 3/20580 730.0 4.151 4.151 3.729 0.000 -0.000 0.000 3/20580 740.0 4.094 4.094 3.678 0.000 -0.000 0.000 3/20580 750.0 4.039 4.039 3.629 0.000 -0.000 0.000 3/20580 760.0 3.985 3.985 3.581 0.000 -0.000 0.000 3/20580 770.0 3.933 3.933 3.534 0.000 -0.000 0.000 3/20580 780.0 3.882 3.882 3.489 0.000 -0.000 0.000 3/20580 790.0 3.833 3.833 3.444 0.000 -0.000 0.000 3/20580 800.0 3.785 3.785 3.401 0.000 -0.000 0.000 3/20580 810.0 3.738 3.738 3.359 0.000 -0.000 0.000 3/20580 820.0 3.692 3.692 3.318 0.000 -0.000 0.000 3/20580 830.0 3.647 3.647 3.278 0.000 -0.000 0.000 3/20580 840.0 3.603 3.603 3.239 0.000 -0.000 0.000 3/20580 850.0 3.561 3.561 3.200 0.000 -0.000 0.000 3/20580 860.0 3.519 3.519 3.163 0.000 -0.000 0.000 3/20580 870.0 3.479 3.479 3.127 0.000 -0.000 0.000 3/20580 880.0 3.439 3.439 3.091 0.000 -0.000 0.000 3/20580 890.0 3.400 3.400 3.056 0.000 -0.000 0.000 3/20580 900.0 3.362 3.362 3.022 0.000 -0.000 0.000 3/20580 910.0 3.325 3.325 2.989 0.000 -0.000 0.000 3/20580 920.0 3.289 3.289 2.956 0.000 -0.000 0.000 3/20580 930.0 3.253 3.253 2.925 0.000 -0.000 0.000 3/20580 940.0 3.219 3.219 2.893 0.000 -0.000 0.000 3/20580 950.0 3.185 3.185 2.863 0.000 -0.000 0.000 3/20580 960.0 3.151 3.151 2.833 0.000 -0.000 0.000 3/20580 970.0 3.119 3.119 2.804 0.000 -0.000 0.000 3/20580 980.0 3.087 3.087 2.775 0.000 -0.000 0.000 3/20580 990.0 3.056 3.056 2.747 0.000 -0.000 0.000 3/20580 1000.0 3.025 3.025 2.720 0.000 -0.000 0.000 3/20580 Thermal conductivity related properties were written into "kappa-m14147.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:19:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|