----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:12:34]------------------------- 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: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.109768415000000 4.109768415000000 5.970397875000000 b 4.109768415000000 -4.109768415000000 5.970397875000000 c 4.109768415000000 4.109768415000000 -5.970397875000000 Atomic positions (fractional): *1 I 0.22884974205577 0.22884974205577 0.45769948411154 126.904 *2 I 0.71729951506976 0.71729951506976 0.00000000000000 126.904 3 I 0.77115025794423 0.77115025794423 0.54230051588846 126.904 4 I 0.28270048493024 0.28270048493024 0.00000000000000 126.904 5 I 0.22884974205577 0.77115025794423 0.00000000000000 126.904 6 I 0.77115025794423 0.22884974205577 0.00000000000000 126.904 *7 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 8 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 *9 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 *10 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.219536829999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.219536829999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.940795749999999 Atomic positions (fractional): *1 I 0.22884974205577 0.22884974205577 0.00000000000000 126.904 > 1 *2 I 0.50000000000000 0.50000000000000 0.21729951506976 126.904 > 2 3 I 0.77115025794423 0.77115025794423 0.00000000000000 126.904 > 3 4 I 0.00000000000000 0.00000000000000 0.28270048493024 126.904 > 4 5 I 0.77115025794423 0.22884974205577 0.00000000000000 126.904 > 5 6 I 0.22884974205577 0.77115025794423 0.00000000000000 126.904 > 6 7 I 0.72884974205577 0.72884974205577 0.50000000000000 126.904 > 1 8 I 0.00000000000000 0.00000000000000 0.71729951506976 126.904 > 2 9 I 0.27115025794423 0.27115025794423 0.50000000000000 126.904 > 3 10 I 0.50000000000000 0.50000000000000 0.78270048493024 126.904 > 4 11 I 0.27115025794423 0.72884974205577 0.50000000000000 126.904 > 5 12 I 0.72884974205577 0.27115025794423 0.50000000000000 126.904 > 6 *13 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 7 14 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 8 15 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 7 16 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 8 *17 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 9 *18 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 10 19 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 9 20 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.439073659999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.439073659999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.940795749999999 Atomic positions (fractional): *1 I 0.11442487102788 0.11442487102788 0.00000000000000 126.904 > 1 2 I 0.61442487102789 0.11442487102788 0.00000000000000 126.904 > 1 3 I 0.11442487102788 0.61442487102789 0.00000000000000 126.904 > 1 4 I 0.61442487102789 0.61442487102789 0.00000000000000 126.904 > 1 *5 I 0.25000000000000 0.25000000000000 0.21729951506976 126.904 > 2 6 I 0.75000000000000 0.25000000000000 0.21729951506976 126.904 > 2 7 I 0.25000000000000 0.75000000000000 0.21729951506976 126.904 > 2 8 I 0.75000000000000 0.75000000000000 0.21729951506976 126.904 > 2 9 I 0.38557512897211 0.38557512897211 0.00000000000000 126.904 > 3 10 I 0.88557512897211 0.38557512897211 0.00000000000000 126.904 > 3 11 I 0.38557512897211 0.88557512897211 0.00000000000000 126.904 > 3 12 I 0.88557512897211 0.88557512897211 0.00000000000000 126.904 > 3 13 I 0.00000000000000 0.00000000000000 0.28270048493024 126.904 > 4 14 I 0.50000000000000 0.00000000000000 0.28270048493024 126.904 > 4 15 I 0.00000000000000 0.50000000000000 0.28270048493024 126.904 > 4 16 I 0.50000000000000 0.50000000000000 0.28270048493024 126.904 > 4 17 I 0.38557512897211 0.11442487102788 0.00000000000000 126.904 > 5 18 I 0.88557512897211 0.11442487102788 0.00000000000000 126.904 > 5 19 I 0.38557512897211 0.61442487102789 0.00000000000000 126.904 > 5 20 I 0.88557512897211 0.61442487102789 0.00000000000000 126.904 > 5 21 I 0.11442487102788 0.38557512897211 0.00000000000000 126.904 > 6 22 I 0.61442487102789 0.38557512897211 0.00000000000000 126.904 > 6 23 I 0.11442487102788 0.88557512897211 0.00000000000000 126.904 > 6 24 I 0.61442487102789 0.88557512897211 0.00000000000000 126.904 > 6 25 I 0.36442487102789 0.36442487102789 0.50000000000000 126.904 > 1 26 I 0.86442487102789 0.36442487102789 0.50000000000000 126.904 > 1 27 I 0.36442487102789 0.86442487102789 0.50000000000000 126.904 > 1 28 I 0.86442487102789 0.86442487102789 0.50000000000000 126.904 > 1 29 I 0.00000000000000 0.00000000000000 0.71729951506976 126.904 > 2 30 I 0.50000000000000 0.00000000000000 0.71729951506976 126.904 > 2 31 I 0.00000000000000 0.50000000000000 0.71729951506976 126.904 > 2 32 I 0.50000000000000 0.50000000000000 0.71729951506976 126.904 > 2 33 I 0.13557512897211 0.13557512897211 0.50000000000000 126.904 > 3 34 I 0.63557512897211 0.13557512897211 0.50000000000000 126.904 > 3 35 I 0.13557512897211 0.63557512897211 0.50000000000000 126.904 > 3 36 I 0.63557512897211 0.63557512897211 0.50000000000000 126.904 > 3 37 I 0.25000000000000 0.25000000000000 0.78270048493024 126.904 > 4 38 I 0.75000000000000 0.25000000000000 0.78270048493024 126.904 > 4 39 I 0.25000000000000 0.75000000000000 0.78270048493024 126.904 > 4 40 I 0.75000000000000 0.75000000000000 0.78270048493024 126.904 > 4 41 I 0.13557512897211 0.36442487102789 0.50000000000000 126.904 > 5 42 I 0.63557512897211 0.36442487102789 0.50000000000000 126.904 > 5 43 I 0.13557512897211 0.86442487102789 0.50000000000000 126.904 > 5 44 I 0.63557512897211 0.86442487102789 0.50000000000000 126.904 > 5 45 I 0.36442487102789 0.13557512897211 0.50000000000000 126.904 > 6 46 I 0.86442487102789 0.13557512897211 0.50000000000000 126.904 > 6 47 I 0.36442487102789 0.63557512897211 0.50000000000000 126.904 > 6 48 I 0.86442487102789 0.63557512897211 0.50000000000000 126.904 > 6 *49 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 7 50 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 7 51 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 7 52 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 7 53 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 8 54 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 8 55 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 8 56 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 8 57 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 7 58 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 7 59 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 7 60 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 7 61 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 8 62 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 8 63 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 8 64 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 8 *65 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 9 66 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 9 67 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 9 68 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 9 *69 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 10 70 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 10 71 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 10 72 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 10 73 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 9 74 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 9 75 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 9 76 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 9 77 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 10 78 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 10 79 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 10 80 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.6231673 0.0000000 0.0000000 0.0000000 12.6231673 0.0000000 0.0000000 0.0000000 5.2773525 -------------------------- Born effective charges -------------------------- 1 I -0.0082035 -0.1277679 0.0000000 -0.1277679 -0.0082035 0.0000000 0.0000000 0.0000000 -0.5334526 2 I -1.3031870 0.0000000 0.0000000 0.0000000 -1.3031870 0.0000000 0.0000000 0.0000000 -1.2351618 3 I -0.0082035 -0.1277679 0.0000000 -0.1277679 -0.0082035 0.0000000 0.0000000 0.0000000 -0.5334526 4 I -1.3031870 0.0000000 0.0000000 0.0000000 -1.3031870 0.0000000 0.0000000 0.0000000 -1.2351618 5 I -0.0082035 0.1277679 0.0000000 0.1277679 -0.0082035 0.0000000 0.0000000 0.0000000 -0.5334526 6 I -0.0082035 0.1277679 0.0000000 0.1277679 -0.0082035 0.0000000 0.0000000 0.0000000 -0.5334526 7 Cs 1.3669284 0.0000000 0.0000000 0.0000000 1.3669284 0.0000000 0.0000000 0.0000000 1.4257186 8 Cs 1.3669284 0.0000000 0.0000000 0.0000000 1.3669284 0.0000000 0.0000000 0.0000000 1.4257186 9 Au -1.6091228 0.0000000 0.0000000 0.0000000 -1.6091228 0.0000000 0.0000000 0.0000000 1.5662777 10 Au 1.5144541 0.0000000 0.0000000 0.0000000 1.5144541 0.0000000 0.0000000 0.0000000 0.1864191 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 4512/4512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 319 Number of blocks in projector: 325 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 119 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 83 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 59 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (319, 308), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (56, 56), data: True |-- (59, 58), data: True |-- (83, 78), data: True |-- (119, 114), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 80 / 80 - Time: 0.127 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.132 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 4512/4512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 319 Number of blocks in projector: 325 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 119 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 83 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 59 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (319, 308), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (56, 56), data: True |-- (59, 58), data: True |-- (83, 78), data: True |-- (119, 114), 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 2026-01-08 07:12:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:12:37]------------------------- 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): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.109768415000000 4.109768415000000 5.970397875000000 b 4.109768415000000 -4.109768415000000 5.970397875000000 c 4.109768415000000 4.109768415000000 -5.970397875000000 Atomic positions (fractional): 1 I 0.22884974205577 0.22884974205577 0.45769948411154 126.904 2 I 0.71729951506976 0.71729951506976 0.00000000000000 126.904 3 I 0.77115025794423 0.77115025794423 0.54230051588846 126.904 4 I 0.28270048493024 0.28270048493024 0.00000000000000 126.904 5 I 0.22884974205577 0.77115025794423 0.00000000000000 126.904 6 I 0.77115025794423 0.22884974205577 0.00000000000000 126.904 7 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 8 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 9 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 10 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.439073659999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.439073659999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.940795749999999 Atomic positions (fractional): 1 I 0.11442487102788 0.11442487102788 0.00000000000000 126.904 > 1 2 I 0.61442487102789 0.11442487102788 0.00000000000000 126.904 > 1 3 I 0.11442487102788 0.61442487102789 0.00000000000000 126.904 > 1 4 I 0.61442487102789 0.61442487102789 0.00000000000000 126.904 > 1 5 I 0.25000000000000 0.25000000000000 0.21729951506976 126.904 > 5 6 I 0.75000000000000 0.25000000000000 0.21729951506976 126.904 > 5 7 I 0.25000000000000 0.75000000000000 0.21729951506976 126.904 > 5 8 I 0.75000000000000 0.75000000000000 0.21729951506976 126.904 > 5 9 I 0.38557512897211 0.38557512897211 0.00000000000000 126.904 > 9 10 I 0.88557512897211 0.38557512897211 0.00000000000000 126.904 > 9 11 I 0.38557512897211 0.88557512897211 0.00000000000000 126.904 > 9 12 I 0.88557512897211 0.88557512897211 0.00000000000000 126.904 > 9 13 I 0.00000000000000 0.00000000000000 0.28270048493024 126.904 > 13 14 I 0.50000000000000 0.00000000000000 0.28270048493024 126.904 > 13 15 I 0.00000000000000 0.50000000000000 0.28270048493024 126.904 > 13 16 I 0.50000000000000 0.50000000000000 0.28270048493024 126.904 > 13 17 I 0.38557512897211 0.11442487102788 0.00000000000000 126.904 > 17 18 I 0.88557512897211 0.11442487102788 0.00000000000000 126.904 > 17 19 I 0.38557512897211 0.61442487102789 0.00000000000000 126.904 > 17 20 I 0.88557512897211 0.61442487102789 0.00000000000000 126.904 > 17 21 I 0.11442487102788 0.38557512897211 0.00000000000000 126.904 > 21 22 I 0.61442487102789 0.38557512897211 0.00000000000000 126.904 > 21 23 I 0.11442487102788 0.88557512897211 0.00000000000000 126.904 > 21 24 I 0.61442487102789 0.88557512897211 0.00000000000000 126.904 > 21 25 I 0.36442487102789 0.36442487102789 0.50000000000000 126.904 > 1 26 I 0.86442487102789 0.36442487102789 0.50000000000000 126.904 > 1 27 I 0.36442487102789 0.86442487102789 0.50000000000000 126.904 > 1 28 I 0.86442487102789 0.86442487102789 0.50000000000000 126.904 > 1 29 I 0.00000000000000 0.00000000000000 0.71729951506976 126.904 > 5 30 I 0.50000000000000 0.00000000000000 0.71729951506976 126.904 > 5 31 I 0.00000000000000 0.50000000000000 0.71729951506976 126.904 > 5 32 I 0.50000000000000 0.50000000000000 0.71729951506976 126.904 > 5 33 I 0.13557512897211 0.13557512897211 0.50000000000000 126.904 > 9 34 I 0.63557512897211 0.13557512897211 0.50000000000000 126.904 > 9 35 I 0.13557512897211 0.63557512897211 0.50000000000000 126.904 > 9 36 I 0.63557512897211 0.63557512897211 0.50000000000000 126.904 > 9 37 I 0.25000000000000 0.25000000000000 0.78270048493024 126.904 > 13 38 I 0.75000000000000 0.25000000000000 0.78270048493024 126.904 > 13 39 I 0.25000000000000 0.75000000000000 0.78270048493024 126.904 > 13 40 I 0.75000000000000 0.75000000000000 0.78270048493024 126.904 > 13 41 I 0.13557512897211 0.36442487102789 0.50000000000000 126.904 > 17 42 I 0.63557512897211 0.36442487102789 0.50000000000000 126.904 > 17 43 I 0.13557512897211 0.86442487102789 0.50000000000000 126.904 > 17 44 I 0.63557512897211 0.86442487102789 0.50000000000000 126.904 > 17 45 I 0.36442487102789 0.13557512897211 0.50000000000000 126.904 > 21 46 I 0.86442487102789 0.13557512897211 0.50000000000000 126.904 > 21 47 I 0.36442487102789 0.63557512897211 0.50000000000000 126.904 > 21 48 I 0.86442487102789 0.63557512897211 0.50000000000000 126.904 > 21 49 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 49 50 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 49 51 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 49 52 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 49 53 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 53 54 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 53 55 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 53 56 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 53 57 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 49 58 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 49 59 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 49 60 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 49 61 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 53 62 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 53 63 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 53 64 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 53 65 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 65 66 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 65 67 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 65 68 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 65 69 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 69 70 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 69 71 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 69 72 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 69 73 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 65 74 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 65 75 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 65 76 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 65 77 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 69 78 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 69 79 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 69 80 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.6231673 0.0000000 0.0000000 0.0000000 12.6231673 0.0000000 0.0000000 0.0000000 5.2773525 -------------------------- Born effective charges -------------------------- 1 I -0.0082035 -0.1277679 0.0000000 -0.1277679 -0.0082035 0.0000000 0.0000000 0.0000000 -0.5334526 2 I -1.3031870 0.0000000 0.0000000 0.0000000 -1.3031870 0.0000000 0.0000000 0.0000000 -1.2351618 3 I -0.0082035 -0.1277679 0.0000000 -0.1277679 -0.0082035 0.0000000 0.0000000 0.0000000 -0.5334526 4 I -1.3031870 0.0000000 0.0000000 0.0000000 -1.3031870 0.0000000 0.0000000 0.0000000 -1.2351618 5 I -0.0082035 0.1277679 0.0000000 0.1277679 -0.0082035 0.0000000 0.0000000 0.0000000 -0.5334526 6 I -0.0082035 0.1277679 0.0000000 0.1277679 -0.0082035 0.0000000 0.0000000 0.0000000 -0.5334526 7 Cs 1.3669284 0.0000000 0.0000000 0.0000000 1.3669284 0.0000000 0.0000000 0.0000000 1.4257186 8 Cs 1.3669284 0.0000000 0.0000000 0.0000000 1.3669284 0.0000000 0.0000000 0.0000000 1.4257186 9 Au -1.6091228 0.0000000 0.0000000 0.0000000 -1.6091228 0.0000000 0.0000000 0.0000000 1.5662777 10 Au 1.5144541 0.0000000 0.0000000 0.0000000 1.5144541 0.0000000 0.0000000 0.0000000 0.1864191 ---------------------------------------------------------------------------- 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[ 5, 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[ 49, 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[ 65, 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[ 69, 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: -0.00000002 (yzy) -0.00000002 (yzy) -0.00000002 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:12:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:12:42]------------------------- 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): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.109768415000000 4.109768415000000 5.970397875000000 b 4.109768415000000 -4.109768415000000 5.970397875000000 c 4.109768415000000 4.109768415000000 -5.970397875000000 Atomic positions (fractional): 1 I 0.22884974205577 0.22884974205577 0.45769948411154 126.904 2 I 0.71729951506976 0.71729951506976 0.00000000000000 126.904 3 I 0.77115025794423 0.77115025794423 0.54230051588846 126.904 4 I 0.28270048493024 0.28270048493024 0.00000000000000 126.904 5 I 0.22884974205577 0.77115025794423 0.00000000000000 126.904 6 I 0.77115025794423 0.22884974205577 0.00000000000000 126.904 7 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 8 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 9 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 10 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.439073659999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.439073659999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.940795749999999 Atomic positions (fractional): 1 I 0.11442487102788 0.11442487102788 0.00000000000000 126.904 > 1 2 I 0.61442487102789 0.11442487102788 0.00000000000000 126.904 > 1 3 I 0.11442487102788 0.61442487102789 0.00000000000000 126.904 > 1 4 I 0.61442487102789 0.61442487102789 0.00000000000000 126.904 > 1 5 I 0.25000000000000 0.25000000000000 0.21729951506976 126.904 > 5 6 I 0.75000000000000 0.25000000000000 0.21729951506976 126.904 > 5 7 I 0.25000000000000 0.75000000000000 0.21729951506976 126.904 > 5 8 I 0.75000000000000 0.75000000000000 0.21729951506976 126.904 > 5 9 I 0.38557512897211 0.38557512897211 0.00000000000000 126.904 > 9 10 I 0.88557512897211 0.38557512897211 0.00000000000000 126.904 > 9 11 I 0.38557512897211 0.88557512897211 0.00000000000000 126.904 > 9 12 I 0.88557512897211 0.88557512897211 0.00000000000000 126.904 > 9 13 I 0.00000000000000 0.00000000000000 0.28270048493024 126.904 > 13 14 I 0.50000000000000 0.00000000000000 0.28270048493024 126.904 > 13 15 I 0.00000000000000 0.50000000000000 0.28270048493024 126.904 > 13 16 I 0.50000000000000 0.50000000000000 0.28270048493024 126.904 > 13 17 I 0.38557512897211 0.11442487102788 0.00000000000000 126.904 > 17 18 I 0.88557512897211 0.11442487102788 0.00000000000000 126.904 > 17 19 I 0.38557512897211 0.61442487102789 0.00000000000000 126.904 > 17 20 I 0.88557512897211 0.61442487102789 0.00000000000000 126.904 > 17 21 I 0.11442487102788 0.38557512897211 0.00000000000000 126.904 > 21 22 I 0.61442487102789 0.38557512897211 0.00000000000000 126.904 > 21 23 I 0.11442487102788 0.88557512897211 0.00000000000000 126.904 > 21 24 I 0.61442487102789 0.88557512897211 0.00000000000000 126.904 > 21 25 I 0.36442487102789 0.36442487102789 0.50000000000000 126.904 > 1 26 I 0.86442487102789 0.36442487102789 0.50000000000000 126.904 > 1 27 I 0.36442487102789 0.86442487102789 0.50000000000000 126.904 > 1 28 I 0.86442487102789 0.86442487102789 0.50000000000000 126.904 > 1 29 I 0.00000000000000 0.00000000000000 0.71729951506976 126.904 > 5 30 I 0.50000000000000 0.00000000000000 0.71729951506976 126.904 > 5 31 I 0.00000000000000 0.50000000000000 0.71729951506976 126.904 > 5 32 I 0.50000000000000 0.50000000000000 0.71729951506976 126.904 > 5 33 I 0.13557512897211 0.13557512897211 0.50000000000000 126.904 > 9 34 I 0.63557512897211 0.13557512897211 0.50000000000000 126.904 > 9 35 I 0.13557512897211 0.63557512897211 0.50000000000000 126.904 > 9 36 I 0.63557512897211 0.63557512897211 0.50000000000000 126.904 > 9 37 I 0.25000000000000 0.25000000000000 0.78270048493024 126.904 > 13 38 I 0.75000000000000 0.25000000000000 0.78270048493024 126.904 > 13 39 I 0.25000000000000 0.75000000000000 0.78270048493024 126.904 > 13 40 I 0.75000000000000 0.75000000000000 0.78270048493024 126.904 > 13 41 I 0.13557512897211 0.36442487102789 0.50000000000000 126.904 > 17 42 I 0.63557512897211 0.36442487102789 0.50000000000000 126.904 > 17 43 I 0.13557512897211 0.86442487102789 0.50000000000000 126.904 > 17 44 I 0.63557512897211 0.86442487102789 0.50000000000000 126.904 > 17 45 I 0.36442487102789 0.13557512897211 0.50000000000000 126.904 > 21 46 I 0.86442487102789 0.13557512897211 0.50000000000000 126.904 > 21 47 I 0.36442487102789 0.63557512897211 0.50000000000000 126.904 > 21 48 I 0.86442487102789 0.63557512897211 0.50000000000000 126.904 > 21 49 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 49 50 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 49 51 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 49 52 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 49 53 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 53 54 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 53 55 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 53 56 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 53 57 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 49 58 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 49 59 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 49 60 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 49 61 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 53 62 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 53 63 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 53 64 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 53 65 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 65 66 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 65 67 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 65 68 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 65 69 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 69 70 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 69 71 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 69 72 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 69 73 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 65 74 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 65 75 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 65 76 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 65 77 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 69 78 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 69 79 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 69 80 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.6231673 0.0000000 0.0000000 0.0000000 12.6231673 0.0000000 0.0000000 0.0000000 5.2773525 -------------------------- Born effective charges -------------------------- 1 I -0.0082035 -0.1277679 0.0000000 -0.1277679 -0.0082035 0.0000000 0.0000000 0.0000000 -0.5334526 2 I -1.3031870 0.0000000 0.0000000 0.0000000 -1.3031870 0.0000000 0.0000000 0.0000000 -1.2351618 3 I -0.0082035 -0.1277679 0.0000000 -0.1277679 -0.0082035 0.0000000 0.0000000 0.0000000 -0.5334526 4 I -1.3031870 0.0000000 0.0000000 0.0000000 -1.3031870 0.0000000 0.0000000 0.0000000 -1.2351618 5 I -0.0082035 0.1277679 0.0000000 0.1277679 -0.0082035 0.0000000 0.0000000 0.0000000 -0.5334526 6 I -0.0082035 0.1277679 0.0000000 0.1277679 -0.0082035 0.0000000 0.0000000 0.0000000 -0.5334526 7 Cs 1.3669284 0.0000000 0.0000000 0.0000000 1.3669284 0.0000000 0.0000000 0.0000000 1.4257186 8 Cs 1.3669284 0.0000000 0.0000000 0.0000000 1.3669284 0.0000000 0.0000000 0.0000000 1.4257186 9 Au -1.6091228 0.0000000 0.0000000 0.0000000 -1.6091228 0.0000000 0.0000000 0.0000000 1.5662777 10 Au 1.5144541 0.0000000 0.0000000 0.0000000 1.5144541 0.0000000 0.0000000 0.0000000 0.1864191 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (yzy) -0.00000002 (yzy) -0.00000002 (yyz) 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 ... Generalized regular grid: [ 2 6 24 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.56, Number of G-points: 315, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 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 0.668 ( 0.000 0.000 0.000) 0.000 0.668 ( 0.000 0.000 0.000) 0.000 0.679 ( 0.000 0.000 0.000) 0.000 0.698 ( 0.000 0.000 0.000) 0.000 0.698 ( 0.000 0.000 0.000) 0.000 0.703 ( 0.000 0.000 0.000) 0.000 0.707 ( 0.000 0.000 0.000) 0.000 0.757 ( 0.000 0.000 0.000) 0.000 0.757 ( 0.000 0.000 0.000) 0.000 1.010 ( 0.000 0.000 0.000) 0.000 1.010 ( 0.000 0.000 0.000) 0.000 1.062 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.347 ( 0.000 0.000 0.000) 0.000 1.537 ( 0.000 0.000 0.000) 0.000 1.537 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 2.049 ( 0.000 0.000 0.000) 0.000 2.323 ( 0.000 0.000 0.000) 0.000 2.323 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.825 ( 0.000 0.000 0.000) 0.000 4.664 ( 0.000 0.000 0.000) 0.000 5.449 ( 0.000 0.000 0.000) 0.000 5.449 ( 0.000 0.000 0.000) 0.000 5.772 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( -0.000 0.000 0.000) 0.000 0.490 ( -0.000 0.000 0.000) 0.000 0.573 ( -0.000 0.000 -0.000) 0.000 0.615 ( 0.000 -0.000 0.000) 0.000 0.635 ( -0.000 -0.000 0.000) 0.000 0.768 ( -0.000 0.000 0.000) 0.000 0.780 ( 0.000 -0.000 -0.000) 0.000 0.802 ( 0.000 -0.000 -0.001) 0.001 0.810 ( -0.000 0.000 0.001) 0.001 0.889 ( 0.000 0.000 -0.000) 0.000 0.923 ( -0.000 -0.000 0.000) 0.000 0.981 ( -0.000 0.000 0.000) 0.000 1.049 ( 0.000 -0.000 0.000) 0.000 1.064 ( -0.000 0.000 0.000) 0.000 1.067 ( -0.000 0.000 0.000) 0.000 1.120 ( -0.000 0.000 0.000) 0.000 1.201 ( 0.000 -0.000 0.000) 0.000 1.217 ( -0.000 0.000 0.000) 0.000 1.440 ( -0.000 0.000 0.000) 0.000 1.489 ( -0.000 0.000 0.000) 0.000 1.952 ( 0.000 -0.000 -0.000) 0.000 2.018 ( -0.000 -0.000 0.000) 0.000 2.249 ( -0.000 -0.000 0.000) 0.000 2.293 ( -0.000 -0.000 0.000) 0.000 3.392 ( -0.000 -0.000 0.000) 0.000 4.156 ( 0.000 -0.000 -0.000) 0.000 4.277 ( -0.000 0.000 0.000) 0.000 5.375 ( -0.000 -0.000 0.000) 0.000 5.465 ( -0.000 0.000 0.000) 0.000 5.780 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 3 (3/42) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( -4.534 -7.958 -3.429) 9.780 0.512 ( 0.335 1.142 -1.074) 1.603 0.541 ( -1.465 2.523 -0.063) 2.918 0.592 ( -1.330 1.010 1.678) 2.368 0.674 ( 1.506 0.320 -0.530) 1.629 0.710 ( -0.805 -0.591 -1.219) 1.576 0.771 ( -0.047 1.543 2.339) 2.803 0.804 ( 1.869 -1.175 -2.252) 3.154 0.851 ( 1.099 -0.181 -1.958) 2.253 0.884 ( 3.351 -4.573 -1.905) 5.981 0.900 ( 0.022 -2.678 -2.241) 3.492 0.970 ( 1.936 1.027 3.011) 3.724 1.044 ( -0.635 -0.248 0.551) 0.877 1.050 ( 0.119 -1.001 1.403) 1.728 1.067 ( 0.024 -0.361 -2.118) 2.148 1.096 ( -1.097 0.622 -0.611) 1.401 1.174 ( -1.659 -0.995 2.142) 2.886 1.234 ( 0.078 1.081 -0.108) 1.089 1.473 ( 0.840 0.900 0.558) 1.352 1.511 ( 0.564 0.843 0.221) 1.039 1.966 ( -0.069 1.053 -0.248) 1.084 2.002 ( -0.854 -0.057 1.041) 1.347 2.257 ( -0.655 0.407 0.108) 0.778 2.309 ( 0.261 1.200 -0.051) 1.229 3.420 ( 1.446 0.161 -0.518) 1.544 4.096 ( 1.807 -3.941 -3.939) 5.858 4.376 ( -0.615 5.135 3.422) 6.202 5.401 ( 0.680 1.512 0.027) 1.658 5.449 ( -1.237 -0.389 0.074) 1.299 5.783 ( -0.040 0.217 -0.087) 0.237 ======================= Grid point 4 (4/42) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.144 ( 4.469 4.469 0.000) 6.320 0.170 ( 3.778 3.778 0.000) 5.343 0.521 ( -4.583 -4.583 0.000) 6.482 0.596 ( 11.650 11.650 0.000) 16.475 0.608 ( -3.261 -3.261 0.000) 4.612 0.671 ( 0.195 0.195 0.000) 0.275 0.700 ( 0.722 0.722 0.000) 1.021 0.712 ( 0.607 0.607 0.000) 0.858 0.726 ( 1.101 1.101 0.000) 1.556 0.786 ( 2.581 2.581 0.000) 3.650 0.794 ( 1.276 1.276 0.000) 1.805 0.908 ( 0.810 0.810 0.000) 1.145 1.059 ( 1.660 1.660 0.000) 2.348 1.064 ( -0.226 -0.226 0.000) 0.319 1.124 ( -0.281 -0.281 0.000) 0.397 1.184 ( -1.390 -1.390 0.000) 1.966 1.235 ( 0.220 0.220 0.000) 0.312 1.372 ( 0.469 0.469 0.000) 0.664 1.525 ( -0.443 -0.443 0.000) 0.626 1.530 ( -1.771 -1.771 0.000) 2.505 1.976 ( -0.718 -0.718 0.000) 1.015 2.045 ( -0.449 -0.449 0.000) 0.635 2.285 ( -1.791 -1.791 0.000) 2.533 2.323 ( -0.147 -0.147 0.000) 0.208 3.403 ( -0.233 -0.233 0.000) 0.329 3.894 ( 3.318 3.318 0.000) 4.692 4.569 ( -3.811 -3.811 0.000) 5.390 5.432 ( -0.660 -0.660 0.000) 0.933 5.447 ( -0.439 -0.439 0.000) 0.621 5.774 ( 0.093 0.093 0.000) 0.131 ======================= Grid point 5 (5/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 2.335 2.335 0.000) 3.302 0.335 ( 4.262 4.262 0.000) 6.027 0.420 ( 0.238 0.238 0.000) 0.336 0.522 ( -0.357 -0.357 0.000) 0.505 0.686 ( 0.480 0.480 0.000) 0.679 0.698 ( -1.106 -1.106 0.000) 1.565 0.734 ( 0.359 0.359 0.000) 0.508 0.744 ( -7.931 -7.931 0.000) 11.216 0.781 ( 1.673 1.673 0.000) 2.365 0.852 ( 1.504 1.504 0.000) 2.127 0.888 ( 1.743 1.743 0.000) 2.465 0.926 ( 2.290 2.290 0.000) 3.238 1.040 ( -0.527 -0.527 0.000) 0.745 1.099 ( 0.176 0.176 0.000) 0.249 1.122 ( 1.432 1.432 0.000) 2.025 1.150 ( -0.469 -0.469 0.000) 0.663 1.250 ( 0.451 0.451 0.000) 0.638 1.374 ( -0.168 -0.168 0.000) 0.238 1.503 ( 0.446 0.446 0.000) 0.631 1.511 ( -0.177 -0.177 0.000) 0.251 1.962 ( 0.217 0.217 0.000) 0.307 2.001 ( -1.512 -1.512 0.000) 2.138 2.261 ( 0.670 0.670 0.000) 0.948 2.302 ( -0.863 -0.863 0.000) 1.220 3.432 ( 1.580 1.580 0.000) 2.234 4.048 ( 3.322 3.322 0.000) 4.698 4.445 ( -1.505 -1.505 0.000) 2.129 5.413 ( -0.211 -0.211 0.000) 0.298 5.424 ( -0.549 -0.549 0.000) 0.776 5.779 ( 0.130 0.130 0.000) 0.184 ======================= Grid point 9 (6/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( 0.000 0.000 0.000) 0.000 0.427 ( 0.000 0.000 0.000) 0.000 0.431 ( 0.000 0.000 0.000) 0.000 0.457 ( -0.000 -0.000 0.000) 0.000 0.536 ( 0.000 0.000 0.000) 0.000 0.662 ( 0.000 0.000 0.000) 0.000 0.699 ( 0.000 0.000 0.000) 0.000 0.740 ( 0.000 0.000 0.000) 0.000 0.837 ( 0.000 0.000 0.000) 0.000 0.895 ( 0.000 0.000 0.000) 0.000 0.903 ( 0.000 0.000 0.000) 0.000 0.948 ( 0.000 0.000 0.000) 0.000 1.038 ( 0.000 0.000 0.000) 0.000 1.090 ( 0.000 0.000 0.000) 0.000 1.137 ( 0.000 0.000 0.000) 0.000 1.183 ( 0.000 0.000 0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.370 ( 0.000 0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 1.977 ( -0.000 -0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.433 ( 0.000 0.000 0.000) 0.000 5.410 ( 0.000 0.000 0.000) 0.000 5.411 ( 0.000 0.000 0.000) 0.000 5.782 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 15 (7/42) ======================= q-point: (-0.21 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.298 ( 0.000 -9.989 -2.841) 10.385 0.359 ( 0.000 -9.562 -5.012) 10.796 0.474 ( 0.000 -5.781 -14.563) 15.668 0.627 ( -0.000 4.093 -1.603) 4.396 0.638 ( -0.000 2.403 0.294) 2.421 0.666 ( -0.000 2.267 -0.175) 2.274 0.697 ( 0.000 -0.974 -0.938) 1.353 0.706 ( 0.000 0.365 -1.394) 1.441 0.745 ( 0.000 -3.986 -1.034) 4.118 0.804 ( 0.000 -1.573 -0.667) 1.709 0.814 ( 0.000 -2.817 -4.256) 5.104 0.907 ( -0.000 0.829 -1.218) 1.473 1.005 ( 0.000 -0.500 0.640) 0.812 1.063 ( 0.000 -0.451 0.316) 0.551 1.117 ( 0.000 -1.909 1.577) 2.476 1.174 ( -0.000 2.841 2.667) 3.897 1.217 ( -0.000 -0.069 1.251) 1.253 1.309 ( -0.000 -0.334 4.708) 4.720 1.511 ( -0.000 2.139 0.113) 2.142 1.548 ( -0.000 0.863 1.077) 1.380 1.988 ( -0.000 1.141 -0.334) 1.189 2.040 ( -0.000 0.515 1.045) 1.165 2.305 ( -0.000 1.581 0.008) 1.581 2.322 ( -0.000 0.683 0.228) 0.720 3.413 ( -0.000 0.860 -0.529) 1.010 3.902 ( 0.000 -3.009 -3.879) 4.909 4.581 ( -0.000 5.064 2.573) 5.680 5.431 ( -0.000 1.635 0.039) 1.635 5.457 ( 0.000 -0.470 0.158) 0.496 5.789 ( -0.000 1.171 -0.912) 1.484 ======================= Grid point 16 (8/42) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( -0.000 1.795 11.803) 11.939 0.444 ( -0.000 3.320 1.523) 3.653 0.512 ( 0.000 -4.587 5.070) 6.837 0.587 ( 0.000 -0.829 -1.206) 1.464 0.631 ( 0.000 -1.301 0.895) 1.579 0.697 ( -0.000 6.021 0.988) 6.101 0.702 ( -0.000 -0.063 2.166) 2.167 0.749 ( -0.000 6.978 1.217) 7.083 0.802 ( -0.000 1.423 3.008) 3.328 0.833 ( -0.000 0.900 -1.248) 1.539 0.879 ( -0.000 3.475 2.720) 4.413 0.943 ( -0.000 2.845 -1.685) 3.307 1.023 ( -0.000 1.274 -0.169) 1.285 1.070 ( -0.000 0.175 -0.163) 0.240 1.114 ( 0.000 -2.612 -2.273) 3.463 1.139 ( 0.000 -0.043 -0.616) 0.617 1.215 ( 0.000 -0.264 -0.789) 0.832 1.321 ( 0.000 0.436 -5.895) 5.911 1.463 ( 0.000 -2.197 0.068) 2.198 1.514 ( 0.000 -1.949 -0.259) 1.966 1.962 ( 0.000 -1.123 0.193) 1.139 2.034 ( 0.000 -0.406 -0.795) 0.892 2.269 ( 0.000 -1.727 -0.005) 1.727 2.303 ( 0.000 -0.942 -0.008) 0.942 3.395 ( 0.000 -0.670 0.300) 0.734 3.991 ( -0.000 5.643 3.261) 6.518 4.450 ( 0.000 -7.327 -2.492) 7.739 5.394 ( 0.000 -1.663 -0.023) 1.664 5.464 ( -0.000 0.204 -0.085) 0.221 5.779 ( -0.000 -0.132 0.294) 0.323 ======================= Grid point 17 (9/42) ======================= q-point: ( 0.29 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 0.557 0.694 3.106) 3.231 0.484 ( 1.341 1.333 4.474) 4.857 0.491 ( 2.289 0.323 7.422) 7.774 0.587 ( -2.380 3.897 -0.720) 4.623 0.641 ( 0.241 0.649 0.841) 1.090 0.679 ( -0.174 -0.945 0.274) 1.000 0.734 ( -4.700 -3.958 0.041) 6.144 0.793 ( 0.078 2.817 0.097) 2.820 0.838 ( 0.502 0.992 2.569) 2.799 0.906 ( -2.880 0.964 -0.139) 3.040 0.919 ( 0.360 -0.285 0.773) 0.899 0.974 ( 2.874 3.527 0.037) 4.550 1.049 ( -1.349 0.151 -0.505) 1.448 1.063 ( 0.904 -0.742 -1.146) 1.638 1.082 ( -1.639 -1.796 -0.301) 2.450 1.103 ( 1.217 -0.865 -0.358) 1.536 1.214 ( 0.637 -0.652 -0.566) 1.073 1.314 ( -0.692 0.124 -6.904) 6.939 1.462 ( 2.007 -0.615 0.319) 2.123 1.496 ( 0.879 -0.157 0.191) 0.913 1.954 ( 0.305 0.239 -0.003) 0.388 2.004 ( -1.284 -1.018 -0.055) 1.640 2.259 ( 0.832 -0.259 0.012) 0.871 2.290 ( -0.248 0.197 0.004) 0.316 3.417 ( 2.177 0.553 0.084) 2.248 4.123 ( 0.293 4.878 2.026) 5.290 4.332 ( 2.179 -4.454 -1.789) 5.272 5.384 ( 0.809 -0.021 -0.002) 0.809 5.453 ( -1.138 -0.075 -0.007) 1.141 5.780 ( 0.082 0.089 0.078) 0.144 ======================= Grid point 19 (10/42) ======================= q-point: (-0.21 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 9.436 -4.921 -2.126) 10.853 0.432 ( 1.086 -0.035 -7.966) 8.040 0.516 ( -2.029 1.311 -9.392) 9.698 0.544 ( -1.918 -2.027 0.319) 2.809 0.640 ( -0.385 0.236 0.838) 0.952 0.697 ( -0.365 1.328 0.410) 1.437 0.751 ( 0.700 1.465 -1.975) 2.557 0.782 ( 0.637 -0.304 -0.898) 1.142 0.810 ( 3.189 1.411 -2.199) 4.123 0.845 ( 4.654 2.793 -0.757) 5.480 0.876 ( 2.356 -1.638 -0.489) 2.911 0.917 ( 1.750 0.829 -2.030) 2.805 1.053 ( -0.449 -1.359 0.529) 1.526 1.064 ( 0.430 1.831 1.023) 2.141 1.110 ( -0.635 -2.001 0.897) 2.283 1.136 ( -1.890 1.712 1.746) 3.091 1.218 ( 0.169 0.075 1.284) 1.297 1.310 ( 0.277 -0.918 6.145) 6.219 1.481 ( -1.437 1.300 0.203) 1.948 1.514 ( -1.103 0.069 0.014) 1.105 1.961 ( -0.845 -0.009 -0.171) 0.862 2.022 ( -0.731 -1.088 0.729) 1.500 2.259 ( -0.405 -0.536 0.072) 0.676 2.308 ( -1.256 0.211 -0.036) 1.275 3.409 ( 0.191 1.244 -0.454) 1.338 4.018 ( 4.945 2.411 -3.036) 6.283 4.441 ( -5.603 -0.795 2.475) 6.177 5.401 ( -1.542 0.670 0.021) 1.681 5.450 ( 0.329 -1.289 0.060) 1.331 5.779 ( -0.036 0.037 -0.228) 0.234 ======================= Grid point 20 (11/42) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( -1.199 1.199 -2.515) 3.033 0.501 ( 2.921 -2.921 7.334) 8.417 0.508 ( -1.273 1.273 2.443) 3.035 0.533 ( -0.202 0.202 -0.106) 0.304 0.629 ( -5.406 5.406 0.301) 7.651 0.697 ( 1.484 -1.484 0.279) 2.116 0.697 ( -0.557 0.557 5.412) 5.469 0.837 ( -6.468 6.468 0.810) 9.183 0.867 ( 0.983 -0.983 -0.629) 1.526 0.883 ( 0.239 -0.239 -0.430) 0.546 0.884 ( 2.073 -2.073 2.706) 3.989 1.014 ( -0.890 0.890 1.088) 1.663 1.043 ( 2.019 -2.019 -2.059) 3.521 1.050 ( 1.299 -1.299 -1.813) 2.581 1.083 ( -0.928 0.928 2.149) 2.518 1.098 ( 2.238 -2.238 -1.378) 3.452 1.214 ( 0.671 -0.671 -1.882) 2.108 1.310 ( -0.439 0.439 -6.907) 6.935 1.477 ( 1.174 -1.174 0.783) 1.836 1.518 ( 0.220 -0.220 0.195) 0.367 1.969 ( -0.075 0.075 -0.107) 0.150 1.972 ( -0.346 0.346 0.347) 0.600 2.251 ( 0.597 -0.597 0.156) 0.858 2.306 ( -0.741 0.741 -0.072) 1.050 3.457 ( 1.039 -1.039 -0.130) 1.476 4.162 ( -0.961 0.961 -0.047) 1.359 4.339 ( 2.139 -2.139 0.100) 3.026 5.412 ( -0.170 0.170 0.003) 0.240 5.423 ( -0.466 0.466 0.015) 0.659 5.783 ( -0.017 0.017 0.050) 0.055 ======================= Grid point 22 (12/42) ======================= q-point: (-0.21 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 3.175 -3.772 -1.377) 5.119 0.460 ( 6.280 -6.024 -1.493) 8.830 0.522 ( -1.620 -1.206 -0.133) 2.024 0.540 ( -3.567 -3.839 -0.267) 5.248 0.572 ( -3.178 2.371 -5.617) 6.876 0.661 ( 2.342 -1.431 -4.115) 4.946 0.718 ( -0.605 1.188 0.274) 1.361 0.764 ( 0.721 -1.426 -3.198) 3.575 0.852 ( 1.870 1.358 -1.555) 2.786 0.877 ( 0.273 1.020 -0.220) 1.079 0.923 ( -0.896 -1.624 -1.307) 2.269 0.985 ( 1.970 -0.335 -1.477) 2.485 1.057 ( 1.415 0.624 -1.488) 2.146 1.076 ( -1.029 0.006 1.484) 1.806 1.081 ( -1.271 1.522 2.580) 3.254 1.144 ( -1.933 2.762 1.033) 3.526 1.223 ( -0.096 0.220 1.742) 1.759 1.296 ( 0.771 -1.079 7.524) 7.640 1.501 ( -0.952 1.479 -0.489) 1.825 1.514 ( 0.364 0.765 -0.095) 0.853 1.967 ( 0.145 0.832 0.000) 0.845 1.974 ( -0.597 -1.370 0.115) 1.499 2.274 ( -0.960 0.483 -0.074) 1.077 2.285 ( 0.814 -0.160 0.067) 0.833 3.463 ( 0.551 1.909 -0.289) 2.008 4.129 ( 2.196 0.229 -1.515) 2.677 4.386 ( -2.146 2.644 1.416) 3.688 5.402 ( -0.001 0.802 0.002) 0.802 5.426 ( -0.019 -1.293 0.003) 1.293 5.782 ( 0.046 0.087 -0.066) 0.119 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.29 -0.04 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.218 ( -2.864 2.864 4.093) 5.758 0.414 ( -0.982 0.982 12.074) 12.153 0.564 ( 1.027 -1.027 5.634) 5.819 0.604 ( 2.982 -2.982 -0.301) 4.227 0.637 ( -7.898 7.898 3.719) 11.773 0.651 ( 0.656 -0.656 -1.198) 1.515 0.696 ( -0.636 0.636 -0.728) 1.157 0.742 ( -1.040 1.040 2.276) 2.710 0.761 ( -1.845 1.845 2.420) 3.559 0.811 ( -1.069 1.069 1.421) 2.075 0.841 ( -0.381 0.381 5.227) 5.255 0.882 ( -1.319 1.319 -1.966) 2.710 1.048 ( -1.591 1.591 -0.973) 2.451 1.060 ( 0.252 -0.252 -0.336) 0.490 1.113 ( 0.114 -0.114 -0.913) 0.927 1.166 ( 0.900 -0.900 -2.505) 2.810 1.214 ( 0.013 -0.013 -1.859) 1.859 1.306 ( 0.007 -0.007 -5.021) 5.021 1.519 ( 1.435 -1.435 -0.886) 2.214 1.525 ( 0.348 -0.348 -0.032) 0.493 1.979 ( 0.763 -0.763 0.295) 1.119 2.034 ( 0.479 -0.479 -1.050) 1.249 2.283 ( 1.707 -1.707 -0.123) 2.417 2.323 ( 0.138 -0.138 0.006) 0.195 3.410 ( 0.213 -0.213 0.566) 0.642 3.934 ( -3.057 3.057 3.586) 5.617 4.540 ( 3.780 -3.780 -2.589) 5.940 5.432 ( 0.653 -0.653 -0.033) 0.924 5.445 ( 0.394 -0.394 -0.119) 0.570 5.783 ( 0.340 -0.340 0.598) 0.768 ======================= Grid point 27 (14/42) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 0.000 -1.885 -2.379) 3.036 0.512 ( -0.000 1.011 -0.509) 1.132 0.569 ( -0.000 2.005 0.477) 2.061 0.610 ( 0.000 -0.401 0.174) 0.437 0.651 ( -0.000 0.964 -0.867) 1.296 0.740 ( 0.000 -1.552 -0.712) 1.707 0.770 ( 0.000 -2.323 -3.576) 4.264 0.798 ( -0.000 0.937 1.450) 1.726 0.805 ( 0.000 -6.630 -2.854) 7.218 0.832 ( -0.000 0.838 -0.249) 0.874 0.909 ( 0.000 -1.672 0.398) 1.719 0.949 ( 0.000 -1.789 2.173) 2.815 1.026 ( 0.000 -1.549 -0.494) 1.626 1.062 ( 0.000 -0.427 -2.731) 2.764 1.065 ( 0.000 -0.253 0.278) 0.376 1.121 ( -0.000 -0.064 1.041) 1.043 1.196 ( 0.000 -0.487 0.921) 1.042 1.228 ( -0.000 0.817 0.852) 1.181 1.462 ( -0.000 1.979 0.152) 1.985 1.505 ( -0.000 1.314 0.543) 1.421 1.967 ( -0.000 1.355 -0.281) 1.384 2.012 ( -0.000 -0.484 1.195) 1.290 2.268 ( -0.000 1.725 0.002) 1.725 2.303 ( -0.000 0.840 0.011) 0.840 3.403 ( -0.000 1.034 -0.424) 1.118 4.075 ( 0.000 -4.670 -4.296) 6.345 4.383 ( -0.000 7.063 3.538) 7.900 5.393 ( -0.000 1.637 0.031) 1.637 5.462 ( 0.000 -0.285 0.106) 0.304 5.784 ( -0.000 0.373 -0.098) 0.385 ======================= Grid point 28 (15/42) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.088 ( -0.000 4.657 -0.000) 4.657 0.267 ( -0.000 11.395 -0.000) 11.395 0.384 ( -0.000 17.781 -0.000) 17.781 0.588 ( 0.000 -5.616 0.000) 5.616 0.650 ( 0.000 -1.561 0.000) 1.561 0.654 ( 0.000 -3.401 0.000) 3.401 0.691 ( 0.000 -0.637 0.000) 0.637 0.692 ( -0.000 1.360 -0.000) 1.360 0.724 ( -0.000 1.994 -0.000) 1.994 0.763 ( -0.000 3.789 -0.000) 3.789 0.795 ( -0.000 2.678 -0.000) 2.678 0.901 ( -0.000 2.883 -0.000) 2.883 1.014 ( -0.000 0.368 -0.000) 0.368 1.066 ( -0.000 0.336 -0.000) 0.336 1.135 ( -0.000 0.854 -0.000) 0.854 1.199 ( 0.000 -2.744 0.000) 2.744 1.231 ( 0.000 -0.129 0.000) 0.129 1.367 ( -0.000 1.465 -0.000) 1.465 1.512 ( 0.000 -2.221 0.000) 2.221 1.563 ( 0.000 -1.860 0.000) 1.860 1.984 ( 0.000 -1.086 0.000) 1.086 2.049 ( 0.000 -0.057 0.000) 0.057 2.306 ( 0.000 -1.584 0.000) 1.584 2.325 ( 0.000 -1.003 0.000) 1.003 3.407 ( 0.000 -0.769 0.000) 0.769 3.859 ( -0.000 3.304 -0.000) 3.304 4.610 ( 0.000 -5.078 0.000) 5.078 5.431 ( 0.000 -1.641 0.000) 1.641 5.459 ( -0.000 0.347 -0.000) 0.347 5.773 ( -0.000 0.080 -0.000) 0.080 ======================= Grid point 29 (16/42) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( 4.659 4.432 0.000) 6.431 0.361 ( -5.185 10.211 0.000) 11.452 0.437 ( -1.941 -3.170 -0.000) 3.717 0.549 ( -2.469 -1.614 -0.000) 2.950 0.652 ( 2.338 -1.508 -0.000) 2.783 0.704 ( 2.353 -0.864 -0.000) 2.507 0.729 ( -1.070 2.434 0.000) 2.659 0.763 ( 0.408 1.838 0.000) 1.883 0.787 ( 3.530 4.730 0.000) 5.902 0.839 ( 0.397 3.670 0.000) 3.691 0.860 ( 0.830 3.971 0.000) 4.057 0.911 ( -2.250 -0.028 -0.000) 2.250 1.059 ( -1.057 -0.243 -0.000) 1.085 1.077 ( 2.216 0.627 0.000) 2.303 1.122 ( -1.529 -0.504 -0.000) 1.610 1.144 ( 0.695 -2.411 -0.000) 2.509 1.234 ( 0.851 -0.362 -0.000) 0.924 1.385 ( -0.667 0.755 0.000) 1.007 1.483 ( 1.517 -1.709 -0.000) 2.286 1.513 ( -0.178 -1.334 -0.000) 1.346 1.959 ( 0.015 -0.759 -0.000) 0.759 2.030 ( -1.153 -1.005 -0.000) 1.530 2.260 ( -0.492 -0.406 -0.000) 0.638 2.308 ( 0.192 -1.288 -0.000) 1.302 3.403 ( 1.096 0.333 0.000) 1.146 3.984 ( 2.646 5.258 0.000) 5.886 4.469 ( -0.828 -5.728 -0.000) 5.787 5.402 ( 0.666 -1.554 -0.000) 1.691 5.451 ( -1.312 0.302 0.000) 1.346 5.776 ( 0.111 0.129 0.000) 0.171 ======================= Grid point 30 (17/42) ======================= q-point: (-0.42 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.319 ( 1.845 -1.845 -5.162) 5.784 0.515 ( 2.360 -2.360 -1.272) 3.572 0.598 ( -2.262 2.262 0.417) 3.227 0.629 ( -2.392 2.392 0.718) 3.458 0.674 ( 0.649 -0.649 1.350) 1.632 0.677 ( 0.566 -0.566 -2.890) 2.999 0.759 ( 4.983 -4.983 -1.519) 7.208 0.788 ( 1.314 -1.314 -1.988) 2.721 0.814 ( -0.778 0.778 -1.597) 1.939 0.840 ( 0.984 -0.984 -1.059) 1.749 0.847 ( 1.714 -1.714 -2.924) 3.798 0.963 ( 1.116 -1.116 1.687) 2.311 1.028 ( 1.155 -1.155 0.689) 1.773 1.048 ( -0.189 0.189 0.637) 0.691 1.059 ( 0.237 -0.237 -0.843) 0.907 1.115 ( -1.272 1.272 -0.868) 1.997 1.167 ( -0.462 0.462 2.431) 2.517 1.245 ( 0.016 -0.016 0.421) 0.421 1.499 ( -1.191 1.191 0.959) 1.938 1.521 ( -0.184 0.184 0.318) 0.410 1.987 ( -0.872 0.872 -0.422) 1.304 2.003 ( -0.108 0.108 1.795) 1.802 2.280 ( -1.646 1.646 0.107) 2.330 2.324 ( -0.115 0.115 -0.017) 0.164 3.424 ( -0.235 0.235 -0.735) 0.807 4.028 ( 2.418 -2.418 -4.881) 5.960 4.472 ( -3.780 3.780 3.682) 6.491 5.431 ( -0.637 0.637 0.045) 0.903 5.442 ( -0.347 0.347 0.131) 0.508 5.791 ( -0.495 0.495 -0.081) 0.705 ======================= Grid point 32 (18/42) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 4.166 0.971 0.000) 4.277 0.428 ( 0.933 0.856 0.000) 1.267 0.455 ( -7.237 9.737 0.000) 12.132 0.522 ( -0.381 -0.218 -0.000) 0.439 0.563 ( -9.350 -7.384 -0.000) 11.914 0.672 ( 2.032 -1.187 -0.000) 2.354 0.711 ( -5.036 2.796 0.000) 5.760 0.726 ( 1.441 -1.056 -0.000) 1.786 0.828 ( 1.353 2.556 0.000) 2.892 0.874 ( 0.975 0.405 0.000) 1.056 0.910 ( -0.522 -0.183 -0.000) 0.553 0.970 ( -1.404 2.028 0.000) 2.467 1.042 ( -0.432 0.653 0.000) 0.783 1.092 ( 0.073 -0.855 -0.000) 0.858 1.119 ( 1.354 -2.416 -0.000) 2.770 1.144 ( 3.445 0.020 0.000) 3.445 1.247 ( 1.163 -0.597 -0.000) 1.307 1.382 ( -0.897 0.808 0.000) 1.207 1.493 ( 1.465 -1.298 -0.000) 1.957 1.513 ( 0.795 0.332 0.000) 0.861 1.967 ( 0.831 0.206 0.000) 0.856 1.976 ( -1.329 -0.840 -0.000) 1.572 2.273 ( 0.429 -1.191 -0.000) 1.266 2.285 ( -0.099 0.983 0.000) 0.988 3.459 ( 1.771 0.793 0.000) 1.941 4.110 ( 0.497 2.706 0.000) 2.751 4.404 ( 2.474 -2.646 -0.000) 3.622 5.402 ( 0.801 -0.002 0.000) 0.801 5.426 ( -1.295 -0.027 -0.000) 1.296 5.781 ( 0.093 0.066 0.000) 0.114 ======================= Grid point 34 (19/42) ======================= q-point: (-0.42 -0.08 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( -0.000 1.644 -0.000) 1.644 0.501 ( -0.000 1.197 0.000) 1.197 0.578 ( 0.000 -0.992 -0.000) 0.992 0.582 ( 0.000 -1.451 0.000) 1.451 0.649 ( 0.000 -3.729 0.000) 3.729 0.714 ( -0.000 -1.778 0.000) 1.778 0.750 ( 0.000 1.434 -0.000) 1.434 0.828 ( 0.000 1.390 -0.000) 1.390 0.845 ( -0.000 0.701 0.000) 0.701 0.915 ( -0.000 -4.175 -0.000) 4.175 0.952 ( -0.000 2.277 -0.001) 2.277 0.954 ( 0.000 4.314 0.001) 4.314 1.040 ( -0.000 -2.284 0.000) 2.284 1.068 ( 0.000 0.601 -0.000) 0.601 1.068 ( -0.000 -0.932 0.000) 0.932 1.088 ( -0.000 -0.164 0.000) 0.164 1.198 ( 0.000 -1.654 0.000) 1.654 1.209 ( -0.000 0.307 -0.000) 0.307 1.466 ( -0.000 2.113 0.000) 2.113 1.498 ( -0.000 0.824 0.000) 0.824 1.953 ( 0.000 0.307 -0.000) 0.307 2.003 ( 0.000 -1.315 0.000) 1.315 2.259 ( -0.000 0.852 0.000) 0.852 2.290 ( 0.000 -0.271 0.000) 0.271 3.418 ( 0.000 2.283 0.000) 2.283 4.154 ( 0.000 -0.152 -0.000) 0.152 4.304 ( -0.000 2.558 0.000) 2.558 5.384 ( 0.000 0.808 0.000) 0.808 5.453 ( -0.000 -1.136 0.000) 1.136 5.781 ( -0.000 0.074 -0.000) 0.074 ======================= Grid point 36 (20/42) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 0.006 -0.006 2.780) 2.780 0.524 ( -0.518 0.518 3.012) 3.100 0.530 ( -0.006 0.006 0.247) 0.248 0.568 ( 0.881 -0.881 -3.067) 3.310 0.647 ( 5.307 -5.307 -1.189) 7.598 0.705 ( -0.728 0.728 -0.604) 1.194 0.805 ( -1.554 1.554 2.912) 3.648 0.832 ( -0.565 0.565 2.717) 2.832 0.854 ( 1.547 -1.547 -1.607) 2.715 0.870 ( -0.554 0.554 0.571) 0.970 0.953 ( -0.901 0.901 -0.269) 1.302 0.986 ( -1.621 1.621 3.050) 3.816 1.049 ( 0.145 -0.145 -1.970) 1.981 1.054 ( -0.970 0.970 -5.182) 5.361 1.067 ( -0.247 0.247 0.330) 0.480 1.105 ( -0.946 0.946 5.551) 5.710 1.146 ( 0.462 -0.462 -3.554) 3.614 1.225 ( 0.957 -0.957 0.682) 1.516 1.491 ( -0.949 0.949 -0.565) 1.456 1.520 ( -0.098 0.098 0.020) 0.140 1.966 ( -0.048 0.048 0.148) 0.163 1.983 ( 0.891 -0.891 -0.610) 1.401 2.255 ( -0.625 0.625 -0.203) 0.907 2.304 ( 0.790 -0.790 0.097) 1.121 3.451 ( -1.377 1.377 0.471) 2.004 4.134 ( -1.580 1.580 2.579) 3.412 4.366 ( 0.199 -0.199 -2.440) 2.456 5.412 ( 0.187 -0.187 -0.006) 0.264 5.423 ( 0.498 -0.498 -0.028) 0.706 5.783 ( -0.002 0.002 0.048) 0.048 ======================= Grid point 41 (21/42) ======================= q-point: ( 0.38 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( -0.000 -1.533 7.730) 7.881 0.471 ( -0.000 1.680 0.318) 1.709 0.475 ( -0.000 2.940 8.208) 8.719 0.593 ( 0.000 -0.452 -1.708) 1.766 0.628 ( -0.000 1.279 0.516) 1.379 0.708 ( -0.000 0.657 3.110) 3.179 0.758 ( -0.000 2.017 -0.295) 2.039 0.821 ( -0.000 1.016 2.109) 2.341 0.828 ( 0.000 -1.329 -1.921) 2.336 0.881 ( -0.000 0.982 -0.813) 1.275 0.919 ( -0.000 1.081 0.551) 1.213 0.981 ( 0.000 0.112 -0.685) 0.694 1.047 ( -0.000 0.629 0.156) 0.648 1.067 ( 0.000 -0.406 -0.241) 0.472 1.086 ( -0.000 0.596 -0.770) 0.973 1.118 ( 0.000 -1.611 0.084) 1.614 1.204 ( 0.000 -0.869 -0.199) 0.892 1.322 ( 0.000 -0.250 -6.540) 6.545 1.437 ( -0.000 -0.097 0.190) 0.213 1.486 ( 0.000 -0.519 0.277) 0.589 1.952 ( -0.000 0.275 -0.005) 0.275 2.018 ( 0.000 -1.168 -0.030) 1.169 2.249 ( 0.000 -0.002 -0.002) 0.003 2.292 ( -0.000 0.026 0.020) 0.033 3.392 ( -0.000 0.410 -0.001) 0.410 4.119 ( -0.000 6.289 2.267) 6.685 4.309 ( 0.000 -5.620 -1.980) 5.959 5.375 ( 0.000 -0.030 -0.000) 0.030 5.465 ( 0.000 -0.111 -0.008) 0.111 5.779 ( -0.000 0.108 0.086) 0.138 ======================= Grid point 42 (22/42) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.138 ( 0.000 0.000 -6.527) 6.527 0.138 ( 0.000 0.000 -6.527) 6.527 0.451 ( 0.000 0.000 -20.127) 20.127 0.656 ( -0.000 -0.000 1.043) 1.043 0.656 ( -0.000 -0.000 1.043) 1.043 0.678 ( -0.000 -0.000 0.088) 0.088 0.707 ( 0.000 0.000 -0.406) 0.406 0.709 ( 0.000 0.000 -1.220) 1.220 0.709 ( 0.000 0.000 -1.220) 1.220 0.783 ( 0.000 0.000 -1.886) 1.886 0.783 ( 0.000 0.000 -1.886) 1.886 1.000 ( -0.000 -0.000 0.777) 0.777 1.000 ( -0.000 -0.000 0.777) 0.777 1.046 ( 0.000 0.000 -1.590) 1.590 1.057 ( -0.000 -0.000 0.435) 0.435 1.215 ( -0.000 -0.000 1.454) 1.454 1.215 ( -0.000 -0.000 1.454) 1.454 1.330 ( -0.000 -0.000 6.558) 6.558 1.535 ( -0.000 -0.000 0.189) 0.189 1.535 ( -0.000 -0.000 0.189) 0.189 2.000 ( 0.000 0.000 -0.386) 0.386 2.061 ( -0.000 -0.000 1.950) 1.950 2.323 ( -0.000 -0.000 0.011) 0.011 2.323 ( -0.000 -0.000 0.011) 0.011 3.423 ( 0.000 0.000 -0.616) 0.616 3.873 ( 0.000 0.000 -4.242) 4.242 4.637 ( -0.000 -0.000 2.496) 2.496 5.449 ( -0.000 -0.000 0.046) 0.046 5.449 ( -0.000 -0.000 0.046) 0.046 5.829 ( -0.000 -0.000 0.528) 0.528 ======================= Grid point 44 (23/42) ======================= q-point: (-0.62 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 0.558 0.464 7.393) 7.429 0.523 ( -4.402 -4.308 -0.894) 6.224 0.532 ( -0.688 0.745 0.286) 1.054 0.542 ( -1.207 3.607 0.575) 3.847 0.667 ( 0.471 -1.833 1.105) 2.192 0.690 ( 0.622 1.589 3.207) 3.633 0.705 ( -2.391 2.848 0.883) 3.822 0.818 ( 2.367 -1.970 2.762) 4.137 0.842 ( 1.519 -1.650 -0.921) 2.424 0.870 ( 1.461 -0.962 -0.067) 1.751 0.944 ( -0.957 -0.151 -1.493) 1.780 0.973 ( 3.565 -1.942 -2.098) 4.570 1.040 ( -2.133 0.168 -0.182) 2.148 1.048 ( 0.411 -1.137 -0.974) 1.553 1.069 ( -1.075 0.273 0.795) 1.365 1.107 ( -1.067 0.806 1.157) 1.768 1.196 ( 1.047 -0.875 -1.100) 1.753 1.314 ( -0.004 -0.197 -6.513) 6.516 1.460 ( 0.438 0.520 0.684) 0.965 1.505 ( 0.900 0.650 0.334) 1.159 1.971 ( -0.132 1.263 -0.179) 1.282 1.983 ( -0.531 -0.979 0.717) 1.325 2.255 ( -0.788 0.421 0.082) 0.897 2.310 ( 0.314 1.162 -0.038) 1.205 3.429 ( 1.472 0.538 -0.301) 1.596 4.162 ( 0.722 -1.657 -2.027) 2.716 4.316 ( 0.135 3.435 1.890) 3.922 5.400 ( 0.691 1.483 0.017) 1.636 5.447 ( -1.190 -0.446 0.045) 1.271 5.783 ( -0.028 0.204 0.070) 0.217 ======================= Grid point 46 (24/42) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 1.534 1.534 -1.578) 2.683 0.437 ( 0.715 0.715 -4.742) 4.849 0.524 ( -0.176 -0.176 -0.229) 0.338 0.561 ( 2.145 2.145 -12.194) 12.566 0.631 ( -0.562 -0.562 2.882) 2.990 0.717 ( -6.768 -6.768 0.997) 9.624 0.720 ( 0.502 0.502 0.644) 0.959 0.765 ( -0.096 -0.096 -3.309) 3.312 0.821 ( 0.807 0.807 -3.071) 3.276 0.859 ( 1.258 1.258 -0.532) 1.856 0.927 ( 0.704 0.704 -2.866) 3.034 0.935 ( 2.711 2.711 -0.737) 3.905 1.035 ( 0.349 0.349 0.151) 0.516 1.085 ( 0.102 0.102 1.291) 1.299 1.090 ( -0.002 -0.002 1.681) 1.681 1.165 ( 0.463 0.463 0.139) 0.669 1.217 ( 0.168 0.168 2.881) 2.891 1.293 ( -0.537 -0.537 6.745) 6.787 1.500 ( 0.613 0.613 0.290) 0.914 1.516 ( -0.069 -0.069 -0.337) 0.351 1.963 ( 0.168 0.168 -0.103) 0.259 1.995 ( -1.351 -1.351 0.504) 1.977 2.259 ( 0.656 0.656 0.135) 0.937 2.303 ( -0.841 -0.841 -0.066) 1.191 3.439 ( 1.552 1.552 -0.570) 2.268 4.076 ( 2.950 2.950 -2.444) 4.836 4.420 ( -1.276 -1.276 2.223) 2.863 5.412 ( -0.204 -0.204 0.005) 0.289 5.424 ( -0.534 -0.534 0.025) 0.755 5.781 ( 0.077 0.077 -0.125) 0.166 ======================= Grid point 47 (25/42) ======================= q-point: (-0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( 0.000 0.000 0.182) 0.182 0.377 ( 0.000 0.000 2.337) 2.337 0.489 ( 0.000 0.000 -3.064) 3.064 0.542 ( 0.000 0.000 -0.464) 0.464 0.616 ( 0.000 0.000 2.740) 2.740 0.643 ( 0.000 0.000 -14.204) 14.204 0.732 ( 0.000 0.000 0.626) 0.626 0.756 ( 0.000 0.000 -3.660) 3.660 0.882 ( 0.000 0.000 -3.838) 3.838 0.884 ( -0.000 -0.000 1.716) 1.716 0.899 ( 0.000 0.000 -0.229) 0.229 0.977 ( 0.000 0.000 -2.278) 2.278 1.062 ( 0.000 0.000 -2.441) 2.441 1.073 ( 0.000 0.000 1.577) 1.577 1.104 ( 0.000 0.000 2.949) 2.949 1.182 ( 0.000 0.000 0.147) 0.147 1.223 ( 0.000 0.000 3.416) 3.416 1.281 ( 0.000 0.000 7.992) 7.992 1.516 ( 0.000 0.000 -0.510) 0.510 1.523 ( 0.000 0.000 -0.115) 0.115 1.959 ( 0.000 0.000 0.152) 0.152 1.977 ( -0.000 -0.000 -0.000) 0.000 2.278 ( 0.000 0.000 -0.123) 0.123 2.284 ( 0.000 0.000 0.123) 0.123 3.483 ( 0.000 0.000 -0.409) 0.409 4.131 ( 0.000 0.000 -1.258) 1.258 4.417 ( 0.000 0.000 1.247) 1.247 5.411 ( 0.000 0.000 -0.009) 0.009 5.411 ( 0.000 0.000 0.011) 0.011 5.783 ( 0.000 0.000 -0.062) 0.062 ======================= Grid point 54 (26/42) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.182 ( -0.000 4.202 -0.000) 4.202 0.428 ( -0.000 3.833 -0.000) 3.833 0.470 ( 0.000 -5.184 0.000) 5.184 0.609 ( -0.000 0.154 -0.000) 0.154 0.618 ( 0.000 -1.177 0.000) 1.177 0.672 ( 0.000 -1.270 0.000) 1.270 0.688 ( -0.000 9.950 -0.000) 9.950 0.745 ( -0.000 5.605 -0.000) 5.605 0.759 ( -0.000 1.470 -0.000) 1.470 0.845 ( -0.000 1.757 -0.000) 1.757 0.853 ( -0.000 4.414 -0.000) 4.414 0.964 ( -0.000 2.751 -0.000) 2.751 1.027 ( -0.000 0.924 -0.000) 0.924 1.072 ( -0.000 0.149 -0.000) 0.149 1.135 ( 0.000 -3.269 0.000) 3.269 1.146 ( 0.000 -0.201 0.000) 0.201 1.224 ( 0.000 -0.544 0.000) 0.544 1.393 ( -0.000 0.901 -0.000) 0.901 1.461 ( 0.000 -2.300 0.000) 2.300 1.516 ( 0.000 -2.418 0.000) 2.418 1.960 ( 0.000 -1.027 0.000) 1.027 2.042 ( 0.000 -0.697 0.000) 0.697 2.269 ( 0.000 -1.729 0.000) 1.729 2.303 ( 0.000 -1.010 0.000) 1.010 3.392 ( 0.000 -0.518 0.000) 0.518 3.955 ( -0.000 5.983 -0.000) 5.983 4.477 ( 0.000 -7.427 0.000) 7.427 5.394 ( 0.000 -1.675 0.000) 1.675 5.465 ( -0.000 0.167 -0.000) 0.167 5.775 ( -0.000 0.125 -0.000) 0.125 ======================= Grid point 55 (27/42) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 0.000 -7.501 -4.150) 8.572 0.421 ( 0.000 -9.864 -2.868) 10.272 0.634 ( -0.000 2.236 0.400) 2.272 0.636 ( -0.000 0.564 0.174) 0.591 0.664 ( -0.000 2.957 0.216) 2.965 0.690 ( 0.000 -3.724 -0.381) 3.743 0.734 ( 0.000 -0.645 -2.820) 2.893 0.737 ( -0.000 0.864 -1.163) 1.449 0.812 ( -0.000 0.350 0.083) 0.359 0.818 ( 0.000 -2.070 -5.996) 6.343 0.852 ( 0.000 -3.138 0.113) 3.140 0.962 ( -0.000 2.346 1.581) 2.829 1.000 ( 0.000 -0.931 -0.392) 1.010 1.053 ( 0.000 -0.324 -0.466) 0.568 1.054 ( 0.000 -0.685 0.461) 0.826 1.130 ( -0.000 1.579 0.020) 1.579 1.184 ( -0.000 -0.590 1.683) 1.783 1.239 ( -0.000 -0.061 0.882) 0.884 1.506 ( -0.000 1.962 0.367) 1.996 1.527 ( -0.000 0.531 0.876) 1.025 1.997 ( -0.000 1.268 -0.468) 1.352 2.005 ( -0.000 -0.022 2.121) 2.121 2.305 ( -0.000 1.577 0.004) 1.577 2.319 ( -0.000 0.541 0.102) 0.550 3.427 ( -0.000 1.080 -0.746) 1.312 4.003 ( 0.000 -2.273 -5.248) 5.720 4.513 ( -0.000 5.090 3.672) 6.276 5.430 ( -0.000 1.619 0.055) 1.620 5.454 ( 0.000 -0.478 0.138) 0.497 5.798 ( -0.000 1.030 0.070) 1.032 ======================= Grid point 57 (28/42) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( 4.990 0.499 0.000) 5.015 0.422 ( -0.270 2.341 0.000) 2.356 0.479 ( 1.063 2.275 0.000) 2.511 0.597 ( -4.226 5.347 0.000) 6.816 0.632 ( 1.647 -0.112 0.000) 1.651 0.681 ( 2.805 -1.300 -0.000) 3.091 0.742 ( -6.704 -6.267 -0.000) 9.177 0.794 ( 1.384 1.107 0.000) 1.772 0.802 ( -1.286 4.268 0.000) 4.458 0.907 ( -5.153 2.256 0.000) 5.625 0.909 ( 0.527 -0.087 0.000) 0.534 0.973 ( 2.660 4.332 0.000) 5.083 1.057 ( -0.959 0.257 0.000) 0.993 1.080 ( 1.422 -0.965 -0.000) 1.719 1.091 ( -0.400 -2.292 -0.000) 2.327 1.099 ( 0.505 -1.552 -0.000) 1.632 1.222 ( 1.228 -0.805 -0.000) 1.469 1.397 ( -0.457 0.299 0.000) 0.546 1.457 ( 1.825 -1.022 -0.000) 2.092 1.493 ( 1.040 -0.214 -0.000) 1.062 1.954 ( 0.303 0.338 0.000) 0.454 2.005 ( -1.252 -1.432 -0.000) 1.902 2.259 ( 0.811 -0.369 -0.000) 0.891 2.289 ( -0.224 0.281 0.000) 0.359 3.416 ( 2.067 0.790 0.000) 2.213 4.098 ( 0.528 5.714 0.000) 5.738 4.354 ( 2.012 -5.123 -0.000) 5.504 5.384 ( 0.810 -0.030 0.000) 0.810 5.453 ( -1.140 -0.106 -0.000) 1.145 5.779 ( 0.090 0.131 0.000) 0.159 ======================= Grid point 58 (29/42) ======================= q-point: ( 0.17 -0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( 3.350 -3.350 -0.000) 4.738 0.468 ( -2.024 2.024 0.000) 2.862 0.471 ( -1.039 1.039 0.000) 1.470 0.535 ( -0.571 0.571 0.000) 0.807 0.628 ( -5.473 5.473 0.000) 7.741 0.657 ( 0.325 -0.325 -0.000) 0.460 0.693 ( 2.113 -2.113 -0.000) 2.988 0.827 ( -8.066 8.066 0.000) 11.407 0.856 ( 1.480 -1.480 -0.000) 2.093 0.872 ( 0.408 -0.408 -0.000) 0.577 0.884 ( 0.888 -0.888 -0.000) 1.255 1.005 ( -1.491 1.491 0.000) 2.108 1.060 ( -0.949 0.949 0.000) 1.343 1.065 ( 2.065 -2.065 -0.000) 2.920 1.071 ( 1.545 -1.545 -0.000) 2.186 1.114 ( 2.697 -2.697 -0.000) 3.814 1.232 ( 0.942 -0.942 -0.000) 1.332 1.395 ( -0.303 0.303 0.000) 0.429 1.464 ( 1.314 -1.314 -0.000) 1.859 1.515 ( 0.268 -0.268 -0.000) 0.379 1.969 ( -0.098 0.098 0.000) 0.139 1.970 ( -0.126 0.126 0.000) 0.179 2.250 ( 0.586 -0.586 -0.000) 0.828 2.307 ( -0.722 0.722 0.000) 1.020 3.458 ( 0.845 -0.845 -0.000) 1.195 4.157 ( -1.922 1.922 0.000) 2.718 4.342 ( 3.048 -3.048 -0.000) 4.311 5.412 ( -0.162 0.162 0.000) 0.230 5.423 ( -0.453 0.453 0.000) 0.641 5.782 ( -0.012 0.012 0.000) 0.017 ======================= Grid point 61 (30/42) ======================= q-point: (-0.33 -0.17 0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 0.000 -8.039 0.000) 8.039 0.481 ( -0.000 -10.521 0.000) 10.521 0.530 ( 0.000 1.544 0.000) 1.544 0.544 ( -0.000 0.861 0.001) 0.861 0.562 ( 0.000 -0.641 -0.001) 0.641 0.714 ( 0.000 0.818 0.000) 0.818 0.812 ( -0.000 2.402 -0.000) 2.402 0.826 ( 0.000 -0.779 -0.000) 0.779 0.860 ( -0.000 1.709 0.000) 1.709 0.880 ( 0.000 1.034 0.000) 1.034 0.956 ( -0.000 -1.559 0.000) 1.559 1.024 ( -0.000 1.914 0.000) 1.914 1.031 ( 0.000 0.018 -0.000) 0.018 1.067 ( -0.000 -0.157 -0.005) 0.157 1.068 ( 0.000 1.932 0.005) 1.932 1.109 ( 0.000 1.537 0.000) 1.537 1.160 ( 0.000 -1.869 0.000) 1.869 1.205 ( -0.000 -0.725 0.000) 0.725 1.507 ( -0.000 1.583 -0.000) 1.583 1.516 ( 0.000 0.723 0.000) 0.723 1.967 ( 0.000 0.833 -0.000) 0.833 1.973 ( 0.000 -1.410 0.000) 1.410 2.275 ( -0.000 0.574 0.000) 0.574 2.284 ( 0.000 -0.258 0.000) 0.258 3.466 ( 0.000 2.044 0.000) 2.044 4.150 ( 0.000 -0.145 -0.000) 0.145 4.366 ( -0.000 2.921 0.000) 2.921 5.402 ( -0.000 0.803 0.000) 0.803 5.426 ( -0.000 -1.291 0.000) 1.291 5.783 ( -0.000 0.082 0.000) 0.082 ======================= Grid point 70 (31/42) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( -0.000 2.464 7.969) 8.341 0.535 ( -0.000 1.916 -1.864) 2.673 0.545 ( -0.000 3.821 3.692) 5.313 0.569 ( -0.000 0.536 -0.721) 0.898 0.663 ( -0.000 0.766 -0.258) 0.809 0.706 ( -0.000 -0.570 2.840) 2.897 0.749 ( 0.000 -4.248 1.529) 4.514 0.801 ( 0.000 -0.404 -0.895) 0.982 0.811 ( 0.000 -4.716 1.846) 5.064 0.838 ( 0.000 -1.461 -0.320) 1.495 0.902 ( 0.000 -1.990 -1.488) 2.485 0.961 ( 0.000 -0.443 -2.377) 2.418 1.040 ( 0.000 -0.972 -0.646) 1.167 1.061 ( 0.000 -0.434 0.167) 0.465 1.099 ( -0.000 -0.097 0.733) 0.740 1.124 ( -0.000 1.876 -0.573) 1.962 1.181 ( 0.000 -1.386 0.514) 1.478 1.314 ( 0.000 -0.558 -6.468) 6.492 1.457 ( -0.000 1.801 0.274) 1.822 1.492 ( -0.000 0.903 0.630) 1.101 1.973 ( -0.000 1.588 -0.203) 1.600 1.989 ( 0.000 -1.554 0.860) 1.776 2.268 ( -0.000 1.725 -0.002) 1.725 2.302 ( -0.000 0.798 0.008) 0.798 3.411 ( -0.000 1.396 -0.300) 1.428 4.152 ( 0.000 -2.991 -2.613) 3.971 4.318 ( -0.000 6.163 2.343) 6.593 5.393 ( -0.000 1.610 0.022) 1.610 5.460 ( 0.000 -0.356 0.065) 0.362 5.783 ( -0.000 0.314 0.091) 0.327 ======================= Grid point 71 (32/42) ======================= q-point: (-0.54 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 1.204 -1.204 -4.542) 4.851 0.486 ( -1.358 1.358 5.229) 5.570 0.585 ( -2.043 2.043 0.662) 2.964 0.622 ( -3.041 3.041 0.283) 4.310 0.638 ( 0.356 -0.356 1.914) 1.979 0.699 ( 2.751 -2.751 3.449) 5.199 0.722 ( 1.060 -1.060 -0.994) 1.798 0.753 ( 1.572 -1.572 5.116) 5.578 0.821 ( 1.340 -1.340 -1.125) 2.204 0.848 ( 1.224 -1.224 0.221) 1.745 0.852 ( 3.562 -3.562 -0.836) 5.106 0.995 ( 0.035 -0.035 -3.912) 3.912 1.027 ( 0.381 -0.381 -0.551) 0.771 1.045 ( -0.085 0.085 -0.060) 0.135 1.084 ( -1.441 1.441 -0.148) 2.044 1.121 ( -0.778 0.778 1.751) 2.068 1.178 ( 1.065 -1.065 -1.098) 1.864 1.307 ( 0.352 -0.352 -5.916) 5.937 1.480 ( -1.259 1.259 0.765) 1.938 1.513 ( -0.070 0.070 0.390) 0.403 1.967 ( 0.515 -0.515 1.364) 1.547 1.995 ( -0.980 0.980 -0.302) 1.418 2.279 ( -1.669 1.669 0.054) 2.361 2.324 ( -0.094 0.094 -0.018) 0.134 3.438 ( -0.326 0.326 -0.490) 0.673 4.118 ( 1.785 -1.785 -3.299) 4.154 4.401 ( -3.714 3.714 2.704) 5.907 5.430 ( -0.621 0.621 0.031) 0.879 5.440 ( -0.326 0.326 0.078) 0.468 5.788 ( -0.285 0.285 0.208) 0.454 ======================= Grid point 81 (33/42) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.271 ( 0.000 0.000 -6.066) 6.066 0.271 ( 0.000 0.000 -6.066) 6.066 0.629 ( -0.000 -0.000 1.581) 1.581 0.629 ( -0.000 -0.000 1.581) 1.581 0.675 ( -0.000 -0.000 0.140) 0.140 0.718 ( 0.000 0.000 -0.565) 0.565 0.742 ( 0.000 0.000 -1.711) 1.711 0.742 ( 0.000 0.000 -1.711) 1.711 0.785 ( 0.000 0.000 -8.222) 8.222 0.814 ( 0.000 0.000 -0.727) 0.727 0.814 ( 0.000 0.000 -0.727) 0.727 0.990 ( 0.000 0.000 -0.147) 0.147 0.990 ( 0.000 0.000 -0.147) 0.147 1.046 ( -0.000 -0.000 0.623) 0.623 1.050 ( -0.000 -0.000 1.203) 1.203 1.177 ( -0.000 -0.000 2.011) 2.011 1.177 ( -0.000 -0.000 2.011) 2.011 1.223 ( -0.000 -0.000 0.168) 0.168 1.528 ( -0.000 -0.000 0.460) 0.460 1.528 ( -0.000 -0.000 0.460) 0.460 2.008 ( -0.000 -0.000 2.870) 2.870 2.011 ( 0.000 0.000 -0.548) 0.548 2.323 ( -0.000 -0.000 0.006) 0.006 2.323 ( -0.000 -0.000 0.006) 0.006 3.439 ( 0.000 0.000 -0.867) 0.867 3.982 ( 0.000 0.000 -5.612) 5.612 4.569 ( -0.000 -0.000 3.740) 3.740 5.448 ( -0.000 -0.000 0.064) 0.064 5.448 ( -0.000 -0.000 0.064) 0.064 5.814 ( -0.000 -0.000 0.826) 0.826 ======================= Grid point 82 (34/42) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( -0.000 1.404 -0.000) 1.404 0.430 ( -0.000 1.989 -0.000) 1.989 0.467 ( -0.000 2.269 -0.000) 2.269 0.614 ( -0.000 0.577 -0.000) 0.577 0.643 ( 0.000 -1.248 0.000) 1.248 0.651 ( -0.000 2.411 -0.000) 2.411 0.780 ( -0.000 2.811 -0.000) 2.811 0.780 ( -0.000 0.404 -0.000) 0.404 0.849 ( 0.000 -1.375 0.000) 1.375 0.901 ( 0.000 -0.351 0.000) 0.351 0.901 ( -0.000 4.873 -0.000) 4.873 0.992 ( 0.000 -0.185 0.000) 0.185 1.045 ( -0.000 0.604 -0.000) 0.604 1.070 ( 0.000 -0.340 0.000) 0.340 1.094 ( -0.000 0.173 -0.000) 0.173 1.117 ( 0.000 -2.298 0.000) 2.298 1.207 ( 0.000 -1.222 0.000) 1.222 1.401 ( 0.000 -0.049 0.000) 0.049 1.435 ( 0.000 -0.132 0.000) 0.132 1.480 ( 0.000 -0.818 0.000) 0.818 1.952 ( -0.000 0.389 -0.000) 0.389 2.018 ( 0.000 -1.644 0.000) 1.644 2.249 ( 0.000 -0.004 0.000) 0.004 2.292 ( -0.000 0.040 -0.000) 0.040 3.392 ( -0.000 0.580 -0.000) 0.580 4.092 ( -0.000 7.160 -0.000) 7.160 4.333 ( 0.000 -6.217 0.000) 6.217 5.375 ( 0.000 -0.043 0.000) 0.043 5.465 ( 0.000 -0.157 0.000) 0.157 5.778 ( -0.000 0.161 -0.000) 0.161 ======================= Grid point 83 (35/42) ======================= q-point: ( 0.25 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 1.111 1.981 0.000) 2.271 0.500 ( -1.124 4.392 0.000) 4.534 0.539 ( -1.463 3.598 0.000) 3.884 0.581 ( -6.142 -6.856 -0.000) 9.205 0.632 ( 2.692 -0.992 -0.000) 2.869 0.666 ( -0.143 0.589 0.000) 0.606 0.700 ( -2.472 2.973 0.000) 3.867 0.790 ( 3.329 -2.309 -0.000) 4.051 0.856 ( 0.885 0.247 0.000) 0.919 0.868 ( 1.219 -2.332 -0.000) 2.631 0.958 ( -1.328 0.110 -0.000) 1.333 0.997 ( 2.968 -0.974 -0.000) 3.124 1.046 ( -2.768 1.010 0.000) 2.946 1.057 ( -0.060 -0.411 -0.000) 0.416 1.065 ( 1.359 -1.374 -0.000) 1.933 1.093 ( -1.957 0.371 0.000) 1.992 1.205 ( 1.742 -0.816 -0.000) 1.923 1.395 ( 0.196 -0.450 -0.000) 0.490 1.449 ( 0.098 0.428 0.000) 0.439 1.500 ( 1.088 0.622 0.000) 1.253 1.973 ( -0.158 1.350 0.000) 1.359 1.975 ( -0.375 -1.388 -0.000) 1.438 2.254 ( -0.848 0.431 0.000) 0.951 2.311 ( 0.337 1.151 0.000) 1.199 3.432 ( 1.439 0.706 0.000) 1.602 4.180 ( -0.204 0.626 0.000) 0.658 4.299 ( 0.948 1.395 0.000) 1.687 5.400 ( 0.697 1.470 0.000) 1.627 5.447 ( -1.171 -0.469 -0.000) 1.262 5.782 ( -0.007 0.162 0.000) 0.162 ======================= Grid point 88 (36/42) ======================= q-point: (-0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( 0.000 0.000 -1.234) 1.234 0.337 ( 0.000 0.000 1.234) 1.234 0.548 ( -0.000 -0.000 0.000) 0.000 0.555 ( 0.000 0.000 -3.098) 3.098 0.555 ( 0.000 0.000 3.098) 3.098 0.724 ( 0.000 0.000 0.000) 0.000 0.831 ( 0.000 0.000 -3.252) 3.252 0.831 ( 0.000 0.000 3.252) 3.252 0.889 ( 0.000 0.000 -0.000) 0.000 0.902 ( 0.000 0.000 0.000) 0.000 0.929 ( 0.000 0.000 0.000) 0.000 1.029 ( 0.000 0.000 -2.452) 2.452 1.029 ( 0.000 0.000 2.452) 2.452 1.074 ( 0.000 0.000 -0.000) 0.000 1.094 ( 0.000 0.000 0.001) 0.001 1.137 ( 0.000 0.000 -4.301) 4.301 1.137 ( 0.000 0.000 4.301) 4.301 1.189 ( 0.000 0.000 0.000) 0.000 1.524 ( 0.000 0.000 -0.156) 0.156 1.524 ( 0.000 0.000 0.156) 0.156 1.957 ( 0.000 0.000 0.000) 0.000 1.977 ( 0.000 0.000 -0.000) 0.000 2.281 ( 0.000 0.000 -0.173) 0.173 2.281 ( 0.000 0.000 0.173) 0.173 3.489 ( 0.000 0.000 0.000) 0.000 4.149 ( 0.000 0.000 -0.000) 0.000 4.399 ( 0.000 0.000 0.000) 0.000 5.411 ( 0.000 0.000 -0.015) 0.015 5.411 ( 0.000 0.000 0.015) 0.015 5.784 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 96 (37/42) ======================= q-point: (-0.46 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 0.000 -5.549 -4.262) 6.997 0.475 ( 0.000 -3.715 -1.278) 3.929 0.613 ( 0.000 -2.720 2.185) 3.489 0.617 ( -0.000 0.550 2.453) 2.514 0.635 ( -0.000 -0.937 3.599) 3.719 0.666 ( -0.000 5.100 -0.371) 5.113 0.707 ( 0.000 -3.377 5.528) 6.478 0.747 ( -0.000 2.598 0.047) 2.599 0.802 ( 0.000 -1.921 -0.365) 1.955 0.807 ( -0.000 0.437 0.116) 0.452 0.848 ( 0.000 -3.029 0.220) 3.037 0.991 ( -0.000 1.904 -3.068) 3.610 1.019 ( 0.000 -0.929 -1.164) 1.489 1.046 ( 0.000 -0.908 0.323) 0.964 1.105 ( -0.000 0.847 -1.413) 1.648 1.145 ( -0.000 0.125 -0.117) 0.172 1.152 ( 0.000 -1.227 1.224) 1.733 1.304 ( 0.000 -0.323 -5.731) 5.740 1.497 ( -0.000 1.809 0.401) 1.853 1.511 ( -0.000 0.688 0.646) 0.944 1.962 ( 0.000 -0.926 1.659) 1.900 2.006 ( -0.000 1.398 -0.341) 1.439 2.305 ( -0.000 1.576 -0.002) 1.576 2.317 ( -0.000 0.542 0.024) 0.542 3.441 ( -0.000 1.297 -0.526) 1.399 4.100 ( 0.000 -1.622 -3.546) 3.899 4.442 ( -0.000 4.995 2.744) 5.699 5.429 ( -0.000 1.603 0.038) 1.603 5.452 ( 0.000 -0.439 0.079) 0.446 5.792 ( -0.000 0.477 0.351) 0.593 ======================= Grid point 108 (38/42) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( -0.000 5.759 -0.000) 5.759 0.514 ( -0.000 5.187 -0.000) 5.187 0.551 ( -0.000 5.607 -0.000) 5.607 0.593 ( 0.000 -1.974 0.000) 1.974 0.656 ( 0.000 -2.881 0.000) 2.881 0.672 ( -0.000 3.337 -0.000) 3.337 0.752 ( 0.000 -3.888 0.000) 3.888 0.771 ( 0.000 -5.715 0.000) 5.715 0.812 ( 0.000 -1.261 0.000) 1.261 0.852 ( 0.000 -2.504 0.000) 2.504 0.917 ( 0.000 -2.532 0.000) 2.532 0.989 ( -0.000 1.233 -0.000) 1.233 1.048 ( 0.000 -0.290 0.000) 0.290 1.059 ( 0.000 -0.769 0.000) 0.769 1.093 ( -0.000 0.376 -0.000) 0.376 1.125 ( -0.000 1.641 -0.000) 1.641 1.175 ( 0.000 -1.823 0.000) 1.823 1.392 ( 0.000 -0.769 0.000) 0.769 1.453 ( -0.000 1.740 -0.000) 1.740 1.483 ( -0.000 0.858 -0.000) 0.858 1.975 ( -0.000 1.684 -0.000) 1.684 1.980 ( 0.000 -2.032 0.000) 2.032 2.269 ( -0.000 1.725 -0.000) 1.725 2.302 ( -0.000 0.794 -0.000) 0.794 3.415 ( -0.000 1.545 -0.000) 1.545 4.178 ( 0.000 -1.304 0.000) 1.304 4.294 ( -0.000 4.803 -0.000) 4.803 5.392 ( -0.000 1.599 -0.000) 1.599 5.460 ( 0.000 -0.385 0.000) 0.385 5.782 ( -0.000 0.242 -0.000) 0.242 ======================= Grid point 111 (39/42) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( -4.554 4.554 0.000) 6.441 0.484 ( 0.661 -0.661 -0.000) 0.935 0.577 ( -2.186 2.186 0.000) 3.091 0.599 ( 1.338 -1.338 -0.000) 1.892 0.626 ( -3.809 3.809 0.000) 5.386 0.671 ( 1.550 -1.550 -0.000) 2.193 0.702 ( 4.044 -4.044 -0.000) 5.719 0.735 ( 0.630 -0.630 -0.000) 0.891 0.835 ( 1.500 -1.500 -0.000) 2.121 0.841 ( 1.090 -1.090 -0.000) 1.541 0.862 ( 4.090 -4.090 -0.000) 5.784 1.034 ( 0.803 -0.803 -0.000) 1.135 1.037 ( 0.077 -0.077 -0.000) 0.109 1.048 ( 0.468 -0.468 -0.000) 0.662 1.089 ( -3.344 3.344 0.000) 4.729 1.101 ( -0.881 0.881 0.000) 1.246 1.182 ( 1.709 -1.709 -0.000) 2.416 1.382 ( 0.656 -0.656 -0.000) 0.928 1.470 ( -1.436 1.436 0.000) 2.031 1.508 ( -0.032 0.032 0.000) 0.045 1.952 ( 0.809 -0.809 -0.000) 1.144 1.999 ( -1.024 1.024 0.000) 1.447 2.278 ( -1.691 1.691 0.000) 2.391 2.324 ( -0.085 0.085 0.000) 0.121 3.443 ( -0.379 0.379 0.000) 0.536 4.154 ( 1.486 -1.486 -0.000) 2.102 4.371 ( -3.622 3.622 0.000) 5.123 5.430 ( -0.615 0.615 0.000) 0.869 5.439 ( -0.320 0.320 0.000) 0.453 5.785 ( -0.171 0.171 0.000) 0.241 ======================= Grid point 124 (40/42) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 0.000 0.000 -5.067) 5.067 0.389 ( 0.000 0.000 -5.067) 5.067 0.586 ( -0.000 -0.000 2.561) 2.561 0.586 ( -0.000 -0.000 2.561) 2.561 0.672 ( -0.000 -0.000 0.110) 0.110 0.696 ( -0.000 -0.000 9.947) 9.947 0.729 ( 0.000 0.000 -0.394) 0.394 0.772 ( 0.000 0.000 -1.080) 1.080 0.772 ( 0.000 0.000 -1.080) 1.080 0.813 ( -0.000 -0.000 0.518) 0.518 0.813 ( -0.000 -0.000 0.518) 0.518 1.008 ( 0.000 0.000 -1.230) 1.230 1.008 ( 0.000 0.000 -1.230) 1.230 1.034 ( -0.000 -0.000 0.445) 0.445 1.123 ( 0.000 0.000 -4.468) 4.468 1.138 ( -0.000 -0.000 1.527) 1.527 1.138 ( -0.000 -0.000 1.527) 1.527 1.301 ( 0.000 0.000 -5.231) 5.231 1.517 ( -0.000 -0.000 0.457) 0.457 1.517 ( -0.000 -0.000 0.457) 0.457 1.953 ( -0.000 -0.000 2.103) 2.103 2.021 ( 0.000 0.000 -0.389) 0.389 2.323 ( 0.000 0.000 -0.002) 0.002 2.323 ( 0.000 0.000 -0.002) 0.002 3.455 ( 0.000 0.000 -0.610) 0.610 4.085 ( 0.000 0.000 -3.778) 3.778 4.496 ( -0.000 -0.000 2.825) 2.825 5.446 ( -0.000 -0.000 0.045) 0.045 5.446 ( -0.000 -0.000 0.045) 0.045 5.798 ( -0.000 -0.000 0.648) 0.648 ======================= Grid point 137 (41/42) ======================= q-point: ( 0.42 0.58 -0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( -0.000 7.014 -0.000) 7.014 0.542 ( 0.000 -6.517 0.000) 6.517 0.556 ( 0.000 -1.439 0.000) 1.439 0.586 ( 0.000 -10.114 0.000) 10.114 0.616 ( -0.000 4.458 -0.000) 4.458 0.645 ( 0.000 -5.441 0.000) 5.441 0.671 ( -0.000 5.187 -0.000) 5.187 0.745 ( -0.000 3.370 -0.000) 3.370 0.807 ( -0.000 0.110 -0.000) 0.110 0.812 ( 0.000 -1.866 0.000) 1.866 0.846 ( 0.000 -3.542 0.000) 3.542 1.020 ( -0.000 0.756 -0.000) 0.756 1.035 ( 0.000 -0.808 0.000) 0.808 1.041 ( 0.000 -0.917 0.000) 0.917 1.130 ( -0.000 2.969 -0.000) 2.969 1.135 ( 0.000 -0.655 0.000) 0.655 1.138 ( 0.000 -1.589 0.000) 1.589 1.375 ( 0.000 -0.793 0.000) 0.793 1.493 ( -0.000 1.752 -0.000) 1.752 1.503 ( -0.000 0.851 -0.000) 0.851 1.944 ( 0.000 -1.323 0.000) 1.323 2.009 ( -0.000 1.450 -0.000) 1.450 2.305 ( -0.000 1.576 -0.000) 1.576 2.317 ( -0.000 0.547 -0.000) 0.547 3.447 ( -0.000 1.386 -0.000) 1.386 4.139 ( 0.000 -1.356 0.000) 1.356 4.411 ( -0.000 4.922 -0.000) 4.922 5.428 ( -0.000 1.596 -0.000) 1.596 5.451 ( 0.000 -0.423 0.000) 0.423 5.788 ( -0.000 0.267 -0.000) 0.267 ======================= Grid point 164 (42/42) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 0.000 0.000 -0.000) 0.000 0.461 ( 0.000 0.000 -0.000) 0.000 0.541 ( 0.000 0.000 -0.000) 0.000 0.541 ( 0.000 0.000 -0.000) 0.000 0.567 ( 0.000 0.000 -0.000) 0.000 0.671 ( 0.000 0.000 -0.001) 0.001 0.733 ( 0.000 0.000 -0.000) 0.000 0.784 ( 0.000 0.000 -0.000) 0.000 0.784 ( 0.000 0.000 -0.000) 0.000 0.805 ( -0.000 -0.000 0.000) 0.000 0.805 ( -0.000 -0.000 0.000) 0.000 1.024 ( 0.000 0.000 -0.000) 0.000 1.024 ( 0.000 0.000 -0.000) 0.000 1.029 ( 0.000 0.000 -0.000) 0.000 1.121 ( 0.000 0.000 -0.000) 0.000 1.121 ( 0.000 0.000 -0.000) 0.000 1.169 ( 0.000 0.000 -0.000) 0.000 1.366 ( 0.000 0.000 -0.000) 0.000 1.512 ( 0.000 0.000 -0.000) 0.000 1.512 ( 0.000 0.000 -0.000) 0.000 1.930 ( 0.000 0.000 -0.000) 0.000 2.025 ( 0.000 0.000 -0.000) 0.000 2.323 ( 0.000 0.000 -0.000) 0.000 2.323 ( 0.000 0.000 -0.000) 0.000 3.462 ( 0.000 0.000 -0.000) 0.000 4.126 ( 0.000 0.000 -0.000) 0.000 4.464 ( 0.000 0.000 -0.000) 0.000 5.446 ( 0.000 0.000 -0.000) 0.000 5.446 ( 0.000 0.000 -0.000) 0.000 5.791 ( 0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/8640 10.0 0.651 0.651 0.790 -0.000 -0.000 -0.000 3/8640 20.0 0.306 0.306 0.369 -0.000 -0.000 -0.000 3/8640 30.0 0.215 0.215 0.253 -0.000 -0.000 -0.000 3/8640 40.0 0.181 0.181 0.201 -0.000 -0.000 -0.000 3/8640 50.0 0.163 0.163 0.171 -0.000 -0.000 -0.000 3/8640 60.0 0.150 0.150 0.150 -0.000 -0.000 -0.000 3/8640 70.0 0.138 0.138 0.134 -0.000 -0.000 -0.000 3/8640 80.0 0.128 0.128 0.121 -0.000 -0.000 -0.000 3/8640 90.0 0.119 0.119 0.110 -0.000 -0.000 -0.000 3/8640 100.0 0.111 0.111 0.101 -0.000 -0.000 -0.000 3/8640 110.0 0.104 0.104 0.093 -0.000 -0.000 -0.000 3/8640 120.0 0.097 0.097 0.086 -0.000 -0.000 -0.000 3/8640 130.0 0.091 0.091 0.080 -0.000 -0.000 -0.000 3/8640 140.0 0.086 0.086 0.075 -0.000 -0.000 -0.000 3/8640 150.0 0.081 0.081 0.071 -0.000 -0.000 -0.000 3/8640 160.0 0.076 0.076 0.066 -0.000 -0.000 -0.000 3/8640 170.0 0.073 0.073 0.063 -0.000 -0.000 -0.000 3/8640 180.0 0.069 0.069 0.060 -0.000 -0.000 -0.000 3/8640 190.0 0.066 0.066 0.057 -0.000 -0.000 -0.000 3/8640 200.0 0.063 0.063 0.054 -0.000 -0.000 -0.000 3/8640 210.0 0.060 0.060 0.051 -0.000 -0.000 -0.000 3/8640 220.0 0.057 0.057 0.049 -0.000 -0.000 -0.000 3/8640 230.0 0.055 0.055 0.047 -0.000 -0.000 -0.000 3/8640 240.0 0.053 0.053 0.045 -0.000 -0.000 -0.000 3/8640 250.0 0.051 0.051 0.043 -0.000 -0.000 -0.000 3/8640 260.0 0.049 0.049 0.042 -0.000 -0.000 -0.000 3/8640 270.0 0.047 0.047 0.040 -0.000 -0.000 -0.000 3/8640 280.0 0.046 0.046 0.039 -0.000 -0.000 -0.000 3/8640 290.0 0.044 0.044 0.038 -0.000 -0.000 -0.000 3/8640 300.0 0.043 0.043 0.036 -0.000 -0.000 -0.000 3/8640 310.0 0.042 0.042 0.035 -0.000 -0.000 -0.000 3/8640 320.0 0.040 0.040 0.034 -0.000 -0.000 -0.000 3/8640 330.0 0.039 0.039 0.033 -0.000 -0.000 -0.000 3/8640 340.0 0.038 0.038 0.032 -0.000 -0.000 -0.000 3/8640 350.0 0.037 0.037 0.031 -0.000 -0.000 -0.000 3/8640 360.0 0.036 0.036 0.030 -0.000 -0.000 -0.000 3/8640 370.0 0.035 0.035 0.030 -0.000 -0.000 -0.000 3/8640 380.0 0.034 0.034 0.029 -0.000 -0.000 -0.000 3/8640 390.0 0.033 0.033 0.028 -0.000 -0.000 -0.000 3/8640 400.0 0.032 0.032 0.027 -0.000 -0.000 -0.000 3/8640 410.0 0.032 0.032 0.027 -0.000 -0.000 -0.000 3/8640 420.0 0.031 0.031 0.026 -0.000 -0.000 -0.000 3/8640 430.0 0.030 0.030 0.026 -0.000 -0.000 -0.000 3/8640 440.0 0.030 0.030 0.025 -0.000 -0.000 -0.000 3/8640 450.0 0.029 0.029 0.024 -0.000 -0.000 -0.000 3/8640 460.0 0.028 0.028 0.024 -0.000 -0.000 -0.000 3/8640 470.0 0.028 0.028 0.023 -0.000 -0.000 -0.000 3/8640 480.0 0.027 0.027 0.023 -0.000 -0.000 -0.000 3/8640 490.0 0.027 0.027 0.022 -0.000 -0.000 -0.000 3/8640 500.0 0.026 0.026 0.022 -0.000 -0.000 -0.000 3/8640 510.0 0.026 0.026 0.022 -0.000 -0.000 -0.000 3/8640 520.0 0.025 0.025 0.021 -0.000 -0.000 -0.000 3/8640 530.0 0.025 0.025 0.021 -0.000 -0.000 -0.000 3/8640 540.0 0.024 0.024 0.020 -0.000 -0.000 -0.000 3/8640 550.0 0.024 0.024 0.020 -0.000 -0.000 -0.000 3/8640 560.0 0.023 0.023 0.020 -0.000 -0.000 -0.000 3/8640 570.0 0.023 0.023 0.019 -0.000 -0.000 -0.000 3/8640 580.0 0.023 0.023 0.019 -0.000 -0.000 -0.000 3/8640 590.0 0.022 0.022 0.019 -0.000 -0.000 -0.000 3/8640 600.0 0.022 0.022 0.018 -0.000 -0.000 -0.000 3/8640 610.0 0.021 0.021 0.018 -0.000 -0.000 -0.000 3/8640 620.0 0.021 0.021 0.018 -0.000 -0.000 -0.000 3/8640 630.0 0.021 0.021 0.018 -0.000 -0.000 -0.000 3/8640 640.0 0.020 0.020 0.017 -0.000 -0.000 -0.000 3/8640 650.0 0.020 0.020 0.017 -0.000 -0.000 -0.000 3/8640 660.0 0.020 0.020 0.017 -0.000 -0.000 -0.000 3/8640 670.0 0.020 0.020 0.016 -0.000 -0.000 -0.000 3/8640 680.0 0.019 0.019 0.016 -0.000 -0.000 -0.000 3/8640 690.0 0.019 0.019 0.016 -0.000 -0.000 -0.000 3/8640 700.0 0.019 0.019 0.016 -0.000 -0.000 -0.000 3/8640 710.0 0.018 0.018 0.016 -0.000 -0.000 -0.000 3/8640 720.0 0.018 0.018 0.015 -0.000 -0.000 -0.000 3/8640 730.0 0.018 0.018 0.015 -0.000 -0.000 -0.000 3/8640 740.0 0.018 0.018 0.015 -0.000 -0.000 -0.000 3/8640 750.0 0.017 0.017 0.015 -0.000 -0.000 -0.000 3/8640 760.0 0.017 0.017 0.015 -0.000 -0.000 -0.000 3/8640 770.0 0.017 0.017 0.014 -0.000 -0.000 -0.000 3/8640 780.0 0.017 0.017 0.014 -0.000 -0.000 -0.000 3/8640 790.0 0.017 0.017 0.014 -0.000 -0.000 -0.000 3/8640 800.0 0.016 0.016 0.014 -0.000 -0.000 -0.000 3/8640 810.0 0.016 0.016 0.014 -0.000 -0.000 -0.000 3/8640 820.0 0.016 0.016 0.013 -0.000 -0.000 -0.000 3/8640 830.0 0.016 0.016 0.013 -0.000 -0.000 -0.000 3/8640 840.0 0.016 0.016 0.013 -0.000 -0.000 -0.000 3/8640 850.0 0.015 0.015 0.013 -0.000 -0.000 -0.000 3/8640 860.0 0.015 0.015 0.013 -0.000 -0.000 -0.000 3/8640 870.0 0.015 0.015 0.013 -0.000 -0.000 -0.000 3/8640 880.0 0.015 0.015 0.013 -0.000 -0.000 -0.000 3/8640 890.0 0.015 0.015 0.012 -0.000 -0.000 -0.000 3/8640 900.0 0.015 0.015 0.012 -0.000 -0.000 -0.000 3/8640 910.0 0.014 0.014 0.012 -0.000 -0.000 -0.000 3/8640 920.0 0.014 0.014 0.012 -0.000 -0.000 -0.000 3/8640 930.0 0.014 0.014 0.012 -0.000 -0.000 -0.000 3/8640 940.0 0.014 0.014 0.012 -0.000 -0.000 -0.000 3/8640 950.0 0.014 0.014 0.012 -0.000 -0.000 -0.000 3/8640 960.0 0.014 0.014 0.012 -0.000 -0.000 -0.000 3/8640 970.0 0.014 0.014 0.011 -0.000 -0.000 -0.000 3/8640 980.0 0.013 0.013 0.011 -0.000 -0.000 -0.000 3/8640 990.0 0.013 0.013 0.011 -0.000 -0.000 -0.000 3/8640 1000.0 0.013 0.013 0.011 -0.000 -0.000 -0.000 3/8640 Thermal conductivity related properties were written into "kappa-m2624.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:12:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|