----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 14:22:34]------------------------- 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: [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.685068587178986 0.000000000000000 0.000000000000000 b -1.842534293589493 3.191363011185032 0.000000000000000 c 0.000000000000000 0.000000000000000 16.263724600000000 Atomic positions (fractional): *1 Y 0.33333333333333 0.66666666666667 0.41155356984595 88.906 2 Y 0.66666666666667 0.33333333333333 0.91155356984596 88.906 3 Y 0.33333333333333 0.66666666666667 0.08844643015405 88.906 4 Y 0.66666666666667 0.33333333333333 0.58844643015404 88.906 *5 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 6 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 *7 N 0.00000000000000 0.00000000000000 0.67410515458583 14.007 8 N 0.00000000000000 0.00000000000000 0.17410515458583 14.007 9 N 0.00000000000000 0.00000000000000 0.82589484541417 14.007 10 N 0.00000000000000 0.00000000000000 0.32589484541417 14.007 *11 O 0.33333333333333 0.66666666666667 0.94853681337477 15.999 12 O 0.66666666666667 0.33333333333333 0.05146318662523 15.999 13 O 0.66666666666667 0.33333333333333 0.44853681337477 15.999 14 O 0.33333333333333 0.66666666666667 0.55146318662523 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.685068587178986 0.000000000000000 0.000000000000000 b -1.842534293589493 3.191363011185032 0.000000000000000 c 0.000000000000000 0.000000000000000 16.263724600000000 Atomic positions (fractional): *1 Y 0.33333333333333 0.66666666666667 0.41155356984595 88.906 > 1 2 Y 0.66666666666667 0.33333333333333 0.91155356984596 88.906 > 2 3 Y 0.33333333333333 0.66666666666667 0.08844643015405 88.906 > 3 4 Y 0.66666666666667 0.33333333333333 0.58844643015404 88.906 > 4 *5 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 5 6 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 6 *7 N 0.00000000000000 0.00000000000000 0.67410515458583 14.007 > 7 8 N 0.00000000000000 0.00000000000000 0.17410515458583 14.007 > 8 9 N 0.00000000000000 0.00000000000000 0.82589484541417 14.007 > 9 10 N 0.00000000000000 0.00000000000000 0.32589484541417 14.007 > 10 *11 O 0.33333333333333 0.66666666666667 0.94853681337477 15.999 > 11 12 O 0.66666666666667 0.33333333333333 0.05146318662523 15.999 > 12 13 O 0.66666666666667 0.33333333333333 0.44853681337477 15.999 > 13 14 O 0.33333333333333 0.66666666666667 0.55146318662523 15.999 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.055205761536959 0.000000000000000 0.000000000000000 b -5.527602880768479 9.574089033555095 0.000000000000000 c 0.000000000000000 0.000000000000000 16.263724600000000 Atomic positions (fractional): *1 Y 0.11111111111111 0.22222222222222 0.41155356984595 88.906 > 1 2 Y 0.44444444444444 0.22222222222222 0.41155356984595 88.906 > 1 3 Y 0.77777777777778 0.22222222222222 0.41155356984595 88.906 > 1 4 Y 0.11111111111111 0.55555555555556 0.41155356984595 88.906 > 1 5 Y 0.44444444444444 0.55555555555556 0.41155356984595 88.906 > 1 6 Y 0.77777777777778 0.55555555555556 0.41155356984595 88.906 > 1 7 Y 0.11111111111111 0.88888888888889 0.41155356984595 88.906 > 1 8 Y 0.44444444444444 0.88888888888889 0.41155356984595 88.906 > 1 9 Y 0.77777777777778 0.88888888888889 0.41155356984595 88.906 > 1 10 Y 0.22222222222222 0.11111111111111 0.91155356984596 88.906 > 2 11 Y 0.55555555555556 0.11111111111111 0.91155356984596 88.906 > 2 12 Y 0.88888888888889 0.11111111111111 0.91155356984596 88.906 > 2 13 Y 0.22222222222222 0.44444444444444 0.91155356984596 88.906 > 2 14 Y 0.55555555555556 0.44444444444444 0.91155356984596 88.906 > 2 15 Y 0.88888888888889 0.44444444444444 0.91155356984596 88.906 > 2 16 Y 0.22222222222222 0.77777777777778 0.91155356984596 88.906 > 2 17 Y 0.55555555555556 0.77777777777778 0.91155356984596 88.906 > 2 18 Y 0.88888888888889 0.77777777777778 0.91155356984596 88.906 > 2 19 Y 0.11111111111111 0.22222222222222 0.08844643015405 88.906 > 3 20 Y 0.44444444444444 0.22222222222222 0.08844643015405 88.906 > 3 21 Y 0.77777777777778 0.22222222222222 0.08844643015405 88.906 > 3 22 Y 0.11111111111111 0.55555555555556 0.08844643015405 88.906 > 3 23 Y 0.44444444444444 0.55555555555556 0.08844643015405 88.906 > 3 24 Y 0.77777777777778 0.55555555555556 0.08844643015405 88.906 > 3 25 Y 0.11111111111111 0.88888888888889 0.08844643015405 88.906 > 3 26 Y 0.44444444444444 0.88888888888889 0.08844643015405 88.906 > 3 27 Y 0.77777777777778 0.88888888888889 0.08844643015405 88.906 > 3 28 Y 0.22222222222222 0.11111111111111 0.58844643015404 88.906 > 4 29 Y 0.55555555555556 0.11111111111111 0.58844643015404 88.906 > 4 30 Y 0.88888888888889 0.11111111111111 0.58844643015404 88.906 > 4 31 Y 0.22222222222222 0.44444444444444 0.58844643015404 88.906 > 4 32 Y 0.55555555555556 0.44444444444444 0.58844643015404 88.906 > 4 33 Y 0.88888888888889 0.44444444444444 0.58844643015404 88.906 > 4 34 Y 0.22222222222222 0.77777777777778 0.58844643015404 88.906 > 4 35 Y 0.55555555555556 0.77777777777778 0.58844643015404 88.906 > 4 36 Y 0.88888888888889 0.77777777777778 0.58844643015404 88.906 > 4 *37 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 5 38 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 5 39 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 5 40 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 5 41 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 5 42 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 5 43 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 5 44 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 5 45 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 5 46 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 6 47 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 6 48 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 6 49 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 6 50 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 6 51 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 6 52 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 6 53 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 6 54 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 6 *55 N 0.00000000000000 0.00000000000000 0.67410515458583 14.007 > 7 56 N 0.33333333333333 0.00000000000000 0.67410515458583 14.007 > 7 57 N 0.66666666666667 0.00000000000000 0.67410515458583 14.007 > 7 58 N 0.00000000000000 0.33333333333333 0.67410515458583 14.007 > 7 59 N 0.33333333333333 0.33333333333333 0.67410515458583 14.007 > 7 60 N 0.66666666666667 0.33333333333333 0.67410515458583 14.007 > 7 61 N 0.00000000000000 0.66666666666667 0.67410515458583 14.007 > 7 62 N 0.33333333333333 0.66666666666667 0.67410515458583 14.007 > 7 63 N 0.66666666666667 0.66666666666667 0.67410515458583 14.007 > 7 64 N 0.00000000000000 0.00000000000000 0.17410515458583 14.007 > 8 65 N 0.33333333333333 0.00000000000000 0.17410515458583 14.007 > 8 66 N 0.66666666666667 0.00000000000000 0.17410515458583 14.007 > 8 67 N 0.00000000000000 0.33333333333333 0.17410515458583 14.007 > 8 68 N 0.33333333333333 0.33333333333333 0.17410515458583 14.007 > 8 69 N 0.66666666666667 0.33333333333333 0.17410515458583 14.007 > 8 70 N 0.00000000000000 0.66666666666667 0.17410515458583 14.007 > 8 71 N 0.33333333333333 0.66666666666667 0.17410515458583 14.007 > 8 72 N 0.66666666666667 0.66666666666667 0.17410515458583 14.007 > 8 73 N 0.00000000000000 0.00000000000000 0.82589484541417 14.007 > 9 74 N 0.33333333333333 0.00000000000000 0.82589484541417 14.007 > 9 75 N 0.66666666666667 0.00000000000000 0.82589484541417 14.007 > 9 76 N 0.00000000000000 0.33333333333333 0.82589484541417 14.007 > 9 77 N 0.33333333333333 0.33333333333333 0.82589484541417 14.007 > 9 78 N 0.66666666666667 0.33333333333333 0.82589484541417 14.007 > 9 79 N 0.00000000000000 0.66666666666667 0.82589484541417 14.007 > 9 80 N 0.33333333333333 0.66666666666667 0.82589484541417 14.007 > 9 81 N 0.66666666666667 0.66666666666667 0.82589484541417 14.007 > 9 82 N 0.00000000000000 0.00000000000000 0.32589484541417 14.007 > 10 83 N 0.33333333333333 0.00000000000000 0.32589484541417 14.007 > 10 84 N 0.66666666666667 0.00000000000000 0.32589484541417 14.007 > 10 85 N 0.00000000000000 0.33333333333333 0.32589484541417 14.007 > 10 86 N 0.33333333333333 0.33333333333333 0.32589484541417 14.007 > 10 87 N 0.66666666666667 0.33333333333333 0.32589484541417 14.007 > 10 88 N 0.00000000000000 0.66666666666667 0.32589484541417 14.007 > 10 89 N 0.33333333333333 0.66666666666667 0.32589484541417 14.007 > 10 90 N 0.66666666666667 0.66666666666667 0.32589484541417 14.007 > 10 *91 O 0.11111111111111 0.22222222222222 0.94853681337477 15.999 > 11 92 O 0.44444444444444 0.22222222222222 0.94853681337477 15.999 > 11 93 O 0.77777777777778 0.22222222222222 0.94853681337477 15.999 > 11 94 O 0.11111111111111 0.55555555555556 0.94853681337477 15.999 > 11 95 O 0.44444444444444 0.55555555555556 0.94853681337477 15.999 > 11 96 O 0.77777777777778 0.55555555555556 0.94853681337477 15.999 > 11 97 O 0.11111111111111 0.88888888888889 0.94853681337477 15.999 > 11 98 O 0.44444444444444 0.88888888888889 0.94853681337477 15.999 > 11 99 O 0.77777777777778 0.88888888888889 0.94853681337477 15.999 > 11 100 O 0.22222222222222 0.11111111111111 0.05146318662523 15.999 > 12 101 O 0.55555555555556 0.11111111111111 0.05146318662523 15.999 > 12 102 O 0.88888888888889 0.11111111111111 0.05146318662523 15.999 > 12 103 O 0.22222222222222 0.44444444444444 0.05146318662523 15.999 > 12 104 O 0.55555555555556 0.44444444444444 0.05146318662523 15.999 > 12 105 O 0.88888888888889 0.44444444444444 0.05146318662523 15.999 > 12 106 O 0.22222222222222 0.77777777777778 0.05146318662523 15.999 > 12 107 O 0.55555555555556 0.77777777777778 0.05146318662523 15.999 > 12 108 O 0.88888888888889 0.77777777777778 0.05146318662523 15.999 > 12 109 O 0.22222222222222 0.11111111111111 0.44853681337477 15.999 > 13 110 O 0.55555555555556 0.11111111111111 0.44853681337477 15.999 > 13 111 O 0.88888888888889 0.11111111111111 0.44853681337477 15.999 > 13 112 O 0.22222222222222 0.44444444444444 0.44853681337477 15.999 > 13 113 O 0.55555555555556 0.44444444444444 0.44853681337477 15.999 > 13 114 O 0.88888888888889 0.44444444444444 0.44853681337477 15.999 > 13 115 O 0.22222222222222 0.77777777777778 0.44853681337477 15.999 > 13 116 O 0.55555555555556 0.77777777777778 0.44853681337477 15.999 > 13 117 O 0.88888888888889 0.77777777777778 0.44853681337477 15.999 > 13 118 O 0.11111111111111 0.22222222222222 0.55146318662523 15.999 > 14 119 O 0.44444444444444 0.22222222222222 0.55146318662523 15.999 > 14 120 O 0.77777777777778 0.22222222222222 0.55146318662523 15.999 > 14 121 O 0.11111111111111 0.55555555555556 0.55146318662523 15.999 > 14 122 O 0.44444444444444 0.55555555555556 0.55146318662523 15.999 > 14 123 O 0.77777777777778 0.55555555555556 0.55146318662523 15.999 > 14 124 O 0.11111111111111 0.88888888888889 0.55146318662523 15.999 > 14 125 O 0.44444444444444 0.88888888888889 0.55146318662523 15.999 > 14 126 O 0.77777777777778 0.88888888888889 0.55146318662523 15.999 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6754031 0.0000000 0.0000000 0.0000000 3.6754031 0.0000000 0.0000000 0.0000000 5.0897372 -------------------------- Born effective charges -------------------------- 1 Y 3.7765326 -0.0000000 0.0000000 0.0000000 3.7765326 0.0000000 0.0000000 0.0000000 3.9861069 2 Y 3.7765326 -0.0000000 0.0000000 0.0000000 3.7765326 0.0000000 0.0000000 0.0000000 3.9861069 3 Y 3.7765326 -0.0000000 0.0000000 0.0000000 3.7765326 0.0000000 0.0000000 0.0000000 3.9861069 4 Y 3.7765326 -0.0000000 0.0000000 0.0000000 3.7765326 0.0000000 0.0000000 0.0000000 3.9861069 5 C -0.1603198 -0.0000000 0.0000000 0.0000000 -0.1603198 0.0000000 0.0000000 0.0000000 5.0095792 6 C -0.1603198 -0.0000000 0.0000000 0.0000000 -0.1603198 0.0000000 0.0000000 0.0000000 5.0095792 7 N -1.1788266 -0.0000000 0.0000000 0.0000000 -1.1788266 0.0000000 0.0000000 0.0000000 -3.8088653 8 N -1.1788266 -0.0000000 0.0000000 0.0000000 -1.1788266 0.0000000 0.0000000 0.0000000 -3.8088653 9 N -1.1788266 -0.0000000 0.0000000 0.0000000 -1.1788266 0.0000000 0.0000000 0.0000000 -3.8088653 10 N -1.1788266 -0.0000000 0.0000000 0.0000000 -1.1788266 0.0000000 0.0000000 0.0000000 -3.8088653 11 O -2.5175461 0.0000000 0.0000000 0.0000000 -2.5175461 0.0000000 0.0000000 0.0000000 -2.6820312 12 O -2.5175461 0.0000000 0.0000000 0.0000000 -2.5175461 0.0000000 0.0000000 0.0000000 -2.6820312 13 O -2.5175461 0.0000000 0.0000000 0.0000000 -2.5175461 0.0000000 0.0000000 0.0000000 -2.6820312 14 O -2.5175461 0.0000000 0.0000000 0.0000000 -2.5175461 0.0000000 0.0000000 0.0000000 -2.6820312 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 8421/8421 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 420 Number of blocks in projector: 372 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 189 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 103 Use standard eigh solver. Tree of FC basis block matrices: - (420, 412), data: False |-- (103, 99), data: True |-- (128, 128), data: True |-- (189, 185), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 80 / 80 - Time: 0.295 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.305 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 378/378 Permutation basis: 8421/8421 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 420 Number of blocks in projector: 372 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 189 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 103 Use standard eigh solver. Tree of FC basis block matrices: - (420, 412), data: False |-- (103, 99), data: True |-- (128, 128), data: True |-- (189, 185), 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 14:22:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:22:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.685068587178986 0.000000000000000 0.000000000000000 b -1.842534293589493 3.191363011185032 0.000000000000000 c 0.000000000000000 0.000000000000000 16.263724600000000 Atomic positions (fractional): 1 Y 0.33333333333333 0.66666666666667 0.41155356984595 88.906 2 Y 0.66666666666667 0.33333333333333 0.91155356984596 88.906 3 Y 0.33333333333333 0.66666666666667 0.08844643015405 88.906 4 Y 0.66666666666667 0.33333333333333 0.58844643015404 88.906 5 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 6 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 7 N 0.00000000000000 0.00000000000000 0.67410515458583 14.007 8 N 0.00000000000000 0.00000000000000 0.17410515458583 14.007 9 N 0.00000000000000 0.00000000000000 0.82589484541417 14.007 10 N 0.00000000000000 0.00000000000000 0.32589484541417 14.007 11 O 0.33333333333333 0.66666666666667 0.94853681337477 15.999 12 O 0.66666666666667 0.33333333333333 0.05146318662523 15.999 13 O 0.66666666666667 0.33333333333333 0.44853681337477 15.999 14 O 0.33333333333333 0.66666666666667 0.55146318662523 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.055205761536959 0.000000000000000 0.000000000000000 b -5.527602880768479 9.574089033555095 0.000000000000000 c 0.000000000000000 0.000000000000000 16.263724600000000 Atomic positions (fractional): 1 Y 0.11111111111111 0.22222222222222 0.41155356984595 88.906 > 1 2 Y 0.44444444444444 0.22222222222222 0.41155356984595 88.906 > 1 3 Y 0.77777777777778 0.22222222222222 0.41155356984595 88.906 > 1 4 Y 0.11111111111111 0.55555555555556 0.41155356984595 88.906 > 1 5 Y 0.44444444444444 0.55555555555556 0.41155356984595 88.906 > 1 6 Y 0.77777777777778 0.55555555555556 0.41155356984595 88.906 > 1 7 Y 0.11111111111111 0.88888888888889 0.41155356984595 88.906 > 1 8 Y 0.44444444444444 0.88888888888889 0.41155356984595 88.906 > 1 9 Y 0.77777777777778 0.88888888888889 0.41155356984595 88.906 > 1 10 Y 0.22222222222222 0.11111111111111 0.91155356984596 88.906 > 10 11 Y 0.55555555555556 0.11111111111111 0.91155356984596 88.906 > 10 12 Y 0.88888888888889 0.11111111111111 0.91155356984596 88.906 > 10 13 Y 0.22222222222222 0.44444444444444 0.91155356984596 88.906 > 10 14 Y 0.55555555555556 0.44444444444444 0.91155356984596 88.906 > 10 15 Y 0.88888888888889 0.44444444444444 0.91155356984596 88.906 > 10 16 Y 0.22222222222222 0.77777777777778 0.91155356984596 88.906 > 10 17 Y 0.55555555555556 0.77777777777778 0.91155356984596 88.906 > 10 18 Y 0.88888888888889 0.77777777777778 0.91155356984596 88.906 > 10 19 Y 0.11111111111111 0.22222222222222 0.08844643015405 88.906 > 19 20 Y 0.44444444444444 0.22222222222222 0.08844643015405 88.906 > 19 21 Y 0.77777777777778 0.22222222222222 0.08844643015405 88.906 > 19 22 Y 0.11111111111111 0.55555555555556 0.08844643015405 88.906 > 19 23 Y 0.44444444444444 0.55555555555556 0.08844643015405 88.906 > 19 24 Y 0.77777777777778 0.55555555555556 0.08844643015405 88.906 > 19 25 Y 0.11111111111111 0.88888888888889 0.08844643015405 88.906 > 19 26 Y 0.44444444444444 0.88888888888889 0.08844643015405 88.906 > 19 27 Y 0.77777777777778 0.88888888888889 0.08844643015405 88.906 > 19 28 Y 0.22222222222222 0.11111111111111 0.58844643015404 88.906 > 28 29 Y 0.55555555555556 0.11111111111111 0.58844643015404 88.906 > 28 30 Y 0.88888888888889 0.11111111111111 0.58844643015404 88.906 > 28 31 Y 0.22222222222222 0.44444444444444 0.58844643015404 88.906 > 28 32 Y 0.55555555555556 0.44444444444444 0.58844643015404 88.906 > 28 33 Y 0.88888888888889 0.44444444444444 0.58844643015404 88.906 > 28 34 Y 0.22222222222222 0.77777777777778 0.58844643015404 88.906 > 28 35 Y 0.55555555555556 0.77777777777778 0.58844643015404 88.906 > 28 36 Y 0.88888888888889 0.77777777777778 0.58844643015404 88.906 > 28 37 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 37 38 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 37 39 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 37 40 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 37 41 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 37 42 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 37 43 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 37 44 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 37 45 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 37 46 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 46 47 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 46 48 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 46 49 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 46 50 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 46 51 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 46 52 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 46 53 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 46 54 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 46 55 N 0.00000000000000 0.00000000000000 0.67410515458583 14.007 > 55 56 N 0.33333333333333 0.00000000000000 0.67410515458583 14.007 > 55 57 N 0.66666666666667 0.00000000000000 0.67410515458583 14.007 > 55 58 N 0.00000000000000 0.33333333333333 0.67410515458583 14.007 > 55 59 N 0.33333333333333 0.33333333333333 0.67410515458583 14.007 > 55 60 N 0.66666666666667 0.33333333333333 0.67410515458583 14.007 > 55 61 N 0.00000000000000 0.66666666666667 0.67410515458583 14.007 > 55 62 N 0.33333333333333 0.66666666666667 0.67410515458583 14.007 > 55 63 N 0.66666666666667 0.66666666666667 0.67410515458583 14.007 > 55 64 N 0.00000000000000 0.00000000000000 0.17410515458583 14.007 > 64 65 N 0.33333333333333 0.00000000000000 0.17410515458583 14.007 > 64 66 N 0.66666666666667 0.00000000000000 0.17410515458583 14.007 > 64 67 N 0.00000000000000 0.33333333333333 0.17410515458583 14.007 > 64 68 N 0.33333333333333 0.33333333333333 0.17410515458583 14.007 > 64 69 N 0.66666666666667 0.33333333333333 0.17410515458583 14.007 > 64 70 N 0.00000000000000 0.66666666666667 0.17410515458583 14.007 > 64 71 N 0.33333333333333 0.66666666666667 0.17410515458583 14.007 > 64 72 N 0.66666666666667 0.66666666666667 0.17410515458583 14.007 > 64 73 N 0.00000000000000 0.00000000000000 0.82589484541417 14.007 > 73 74 N 0.33333333333333 0.00000000000000 0.82589484541417 14.007 > 73 75 N 0.66666666666667 0.00000000000000 0.82589484541417 14.007 > 73 76 N 0.00000000000000 0.33333333333333 0.82589484541417 14.007 > 73 77 N 0.33333333333333 0.33333333333333 0.82589484541417 14.007 > 73 78 N 0.66666666666667 0.33333333333333 0.82589484541417 14.007 > 73 79 N 0.00000000000000 0.66666666666667 0.82589484541417 14.007 > 73 80 N 0.33333333333333 0.66666666666667 0.82589484541417 14.007 > 73 81 N 0.66666666666667 0.66666666666667 0.82589484541417 14.007 > 73 82 N 0.00000000000000 0.00000000000000 0.32589484541417 14.007 > 82 83 N 0.33333333333333 0.00000000000000 0.32589484541417 14.007 > 82 84 N 0.66666666666667 0.00000000000000 0.32589484541417 14.007 > 82 85 N 0.00000000000000 0.33333333333333 0.32589484541417 14.007 > 82 86 N 0.33333333333333 0.33333333333333 0.32589484541417 14.007 > 82 87 N 0.66666666666667 0.33333333333333 0.32589484541417 14.007 > 82 88 N 0.00000000000000 0.66666666666667 0.32589484541417 14.007 > 82 89 N 0.33333333333333 0.66666666666667 0.32589484541417 14.007 > 82 90 N 0.66666666666667 0.66666666666667 0.32589484541417 14.007 > 82 91 O 0.11111111111111 0.22222222222222 0.94853681337477 15.999 > 91 92 O 0.44444444444444 0.22222222222222 0.94853681337477 15.999 > 91 93 O 0.77777777777778 0.22222222222222 0.94853681337477 15.999 > 91 94 O 0.11111111111111 0.55555555555556 0.94853681337477 15.999 > 91 95 O 0.44444444444444 0.55555555555556 0.94853681337477 15.999 > 91 96 O 0.77777777777778 0.55555555555556 0.94853681337477 15.999 > 91 97 O 0.11111111111111 0.88888888888889 0.94853681337477 15.999 > 91 98 O 0.44444444444444 0.88888888888889 0.94853681337477 15.999 > 91 99 O 0.77777777777778 0.88888888888889 0.94853681337477 15.999 > 91 100 O 0.22222222222222 0.11111111111111 0.05146318662523 15.999 > 100 101 O 0.55555555555556 0.11111111111111 0.05146318662523 15.999 > 100 102 O 0.88888888888889 0.11111111111111 0.05146318662523 15.999 > 100 103 O 0.22222222222222 0.44444444444444 0.05146318662523 15.999 > 100 104 O 0.55555555555556 0.44444444444444 0.05146318662523 15.999 > 100 105 O 0.88888888888889 0.44444444444444 0.05146318662523 15.999 > 100 106 O 0.22222222222222 0.77777777777778 0.05146318662523 15.999 > 100 107 O 0.55555555555556 0.77777777777778 0.05146318662523 15.999 > 100 108 O 0.88888888888889 0.77777777777778 0.05146318662523 15.999 > 100 109 O 0.22222222222222 0.11111111111111 0.44853681337477 15.999 > 109 110 O 0.55555555555556 0.11111111111111 0.44853681337477 15.999 > 109 111 O 0.88888888888889 0.11111111111111 0.44853681337477 15.999 > 109 112 O 0.22222222222222 0.44444444444444 0.44853681337477 15.999 > 109 113 O 0.55555555555556 0.44444444444444 0.44853681337477 15.999 > 109 114 O 0.88888888888889 0.44444444444444 0.44853681337477 15.999 > 109 115 O 0.22222222222222 0.77777777777778 0.44853681337477 15.999 > 109 116 O 0.55555555555556 0.77777777777778 0.44853681337477 15.999 > 109 117 O 0.88888888888889 0.77777777777778 0.44853681337477 15.999 > 109 118 O 0.11111111111111 0.22222222222222 0.55146318662523 15.999 > 118 119 O 0.44444444444444 0.22222222222222 0.55146318662523 15.999 > 118 120 O 0.77777777777778 0.22222222222222 0.55146318662523 15.999 > 118 121 O 0.11111111111111 0.55555555555556 0.55146318662523 15.999 > 118 122 O 0.44444444444444 0.55555555555556 0.55146318662523 15.999 > 118 123 O 0.77777777777778 0.55555555555556 0.55146318662523 15.999 > 118 124 O 0.11111111111111 0.88888888888889 0.55146318662523 15.999 > 118 125 O 0.44444444444444 0.88888888888889 0.55146318662523 15.999 > 118 126 O 0.77777777777778 0.88888888888889 0.55146318662523 15.999 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6754031 0.0000000 0.0000000 0.0000000 3.6754031 0.0000000 0.0000000 0.0000000 5.0897372 -------------------------- Born effective charges -------------------------- 1 Y 3.7765326 -0.0000000 0.0000000 0.0000000 3.7765326 0.0000000 0.0000000 0.0000000 3.9861069 2 Y 3.7765326 -0.0000000 0.0000000 0.0000000 3.7765326 0.0000000 0.0000000 0.0000000 3.9861069 3 Y 3.7765326 -0.0000000 0.0000000 0.0000000 3.7765326 0.0000000 0.0000000 0.0000000 3.9861069 4 Y 3.7765326 -0.0000000 0.0000000 0.0000000 3.7765326 0.0000000 0.0000000 0.0000000 3.9861069 5 C -0.1603198 -0.0000000 0.0000000 0.0000000 -0.1603198 0.0000000 0.0000000 0.0000000 5.0095792 6 C -0.1603198 -0.0000000 0.0000000 0.0000000 -0.1603198 0.0000000 0.0000000 0.0000000 5.0095792 7 N -1.1788266 -0.0000000 0.0000000 0.0000000 -1.1788266 0.0000000 0.0000000 0.0000000 -3.8088653 8 N -1.1788266 -0.0000000 0.0000000 0.0000000 -1.1788266 0.0000000 0.0000000 0.0000000 -3.8088653 9 N -1.1788266 -0.0000000 0.0000000 0.0000000 -1.1788266 0.0000000 0.0000000 0.0000000 -3.8088653 10 N -1.1788266 -0.0000000 0.0000000 0.0000000 -1.1788266 0.0000000 0.0000000 0.0000000 -3.8088653 11 O -2.5175461 0.0000000 0.0000000 0.0000000 -2.5175461 0.0000000 0.0000000 0.0000000 -2.6820312 12 O -2.5175461 0.0000000 0.0000000 0.0000000 -2.5175461 0.0000000 0.0000000 0.0000000 -2.6820312 13 O -2.5175461 0.0000000 0.0000000 0.0000000 -2.5175461 0.0000000 0.0000000 0.0000000 -2.6820312 14 O -2.5175461 0.0000000 0.0000000 0.0000000 -2.5175461 0.0000000 0.0000000 0.0000000 -2.6820312 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:22:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:22:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.685068587178986 0.000000000000000 0.000000000000000 b -1.842534293589493 3.191363011185032 0.000000000000000 c 0.000000000000000 0.000000000000000 16.263724600000000 Atomic positions (fractional): 1 Y 0.33333333333333 0.66666666666667 0.41155356984595 88.906 2 Y 0.66666666666667 0.33333333333333 0.91155356984596 88.906 3 Y 0.33333333333333 0.66666666666667 0.08844643015405 88.906 4 Y 0.66666666666667 0.33333333333333 0.58844643015404 88.906 5 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 6 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 7 N 0.00000000000000 0.00000000000000 0.67410515458583 14.007 8 N 0.00000000000000 0.00000000000000 0.17410515458583 14.007 9 N 0.00000000000000 0.00000000000000 0.82589484541417 14.007 10 N 0.00000000000000 0.00000000000000 0.32589484541417 14.007 11 O 0.33333333333333 0.66666666666667 0.94853681337477 15.999 12 O 0.66666666666667 0.33333333333333 0.05146318662523 15.999 13 O 0.66666666666667 0.33333333333333 0.44853681337477 15.999 14 O 0.33333333333333 0.66666666666667 0.55146318662523 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.055205761536959 0.000000000000000 0.000000000000000 b -5.527602880768479 9.574089033555095 0.000000000000000 c 0.000000000000000 0.000000000000000 16.263724600000000 Atomic positions (fractional): 1 Y 0.11111111111111 0.22222222222222 0.41155356984595 88.906 > 1 2 Y 0.44444444444444 0.22222222222222 0.41155356984595 88.906 > 1 3 Y 0.77777777777778 0.22222222222222 0.41155356984595 88.906 > 1 4 Y 0.11111111111111 0.55555555555556 0.41155356984595 88.906 > 1 5 Y 0.44444444444444 0.55555555555556 0.41155356984595 88.906 > 1 6 Y 0.77777777777778 0.55555555555556 0.41155356984595 88.906 > 1 7 Y 0.11111111111111 0.88888888888889 0.41155356984595 88.906 > 1 8 Y 0.44444444444444 0.88888888888889 0.41155356984595 88.906 > 1 9 Y 0.77777777777778 0.88888888888889 0.41155356984595 88.906 > 1 10 Y 0.22222222222222 0.11111111111111 0.91155356984596 88.906 > 10 11 Y 0.55555555555556 0.11111111111111 0.91155356984596 88.906 > 10 12 Y 0.88888888888889 0.11111111111111 0.91155356984596 88.906 > 10 13 Y 0.22222222222222 0.44444444444444 0.91155356984596 88.906 > 10 14 Y 0.55555555555556 0.44444444444444 0.91155356984596 88.906 > 10 15 Y 0.88888888888889 0.44444444444444 0.91155356984596 88.906 > 10 16 Y 0.22222222222222 0.77777777777778 0.91155356984596 88.906 > 10 17 Y 0.55555555555556 0.77777777777778 0.91155356984596 88.906 > 10 18 Y 0.88888888888889 0.77777777777778 0.91155356984596 88.906 > 10 19 Y 0.11111111111111 0.22222222222222 0.08844643015405 88.906 > 19 20 Y 0.44444444444444 0.22222222222222 0.08844643015405 88.906 > 19 21 Y 0.77777777777778 0.22222222222222 0.08844643015405 88.906 > 19 22 Y 0.11111111111111 0.55555555555556 0.08844643015405 88.906 > 19 23 Y 0.44444444444444 0.55555555555556 0.08844643015405 88.906 > 19 24 Y 0.77777777777778 0.55555555555556 0.08844643015405 88.906 > 19 25 Y 0.11111111111111 0.88888888888889 0.08844643015405 88.906 > 19 26 Y 0.44444444444444 0.88888888888889 0.08844643015405 88.906 > 19 27 Y 0.77777777777778 0.88888888888889 0.08844643015405 88.906 > 19 28 Y 0.22222222222222 0.11111111111111 0.58844643015404 88.906 > 28 29 Y 0.55555555555556 0.11111111111111 0.58844643015404 88.906 > 28 30 Y 0.88888888888889 0.11111111111111 0.58844643015404 88.906 > 28 31 Y 0.22222222222222 0.44444444444444 0.58844643015404 88.906 > 28 32 Y 0.55555555555556 0.44444444444444 0.58844643015404 88.906 > 28 33 Y 0.88888888888889 0.44444444444444 0.58844643015404 88.906 > 28 34 Y 0.22222222222222 0.77777777777778 0.58844643015404 88.906 > 28 35 Y 0.55555555555556 0.77777777777778 0.58844643015404 88.906 > 28 36 Y 0.88888888888889 0.77777777777778 0.58844643015404 88.906 > 28 37 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 37 38 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 37 39 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 37 40 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 37 41 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 37 42 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 37 43 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 37 44 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 37 45 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 37 46 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 46 47 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 46 48 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 46 49 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 46 50 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 46 51 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 46 52 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 46 53 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 46 54 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 46 55 N 0.00000000000000 0.00000000000000 0.67410515458583 14.007 > 55 56 N 0.33333333333333 0.00000000000000 0.67410515458583 14.007 > 55 57 N 0.66666666666667 0.00000000000000 0.67410515458583 14.007 > 55 58 N 0.00000000000000 0.33333333333333 0.67410515458583 14.007 > 55 59 N 0.33333333333333 0.33333333333333 0.67410515458583 14.007 > 55 60 N 0.66666666666667 0.33333333333333 0.67410515458583 14.007 > 55 61 N 0.00000000000000 0.66666666666667 0.67410515458583 14.007 > 55 62 N 0.33333333333333 0.66666666666667 0.67410515458583 14.007 > 55 63 N 0.66666666666667 0.66666666666667 0.67410515458583 14.007 > 55 64 N 0.00000000000000 0.00000000000000 0.17410515458583 14.007 > 64 65 N 0.33333333333333 0.00000000000000 0.17410515458583 14.007 > 64 66 N 0.66666666666667 0.00000000000000 0.17410515458583 14.007 > 64 67 N 0.00000000000000 0.33333333333333 0.17410515458583 14.007 > 64 68 N 0.33333333333333 0.33333333333333 0.17410515458583 14.007 > 64 69 N 0.66666666666667 0.33333333333333 0.17410515458583 14.007 > 64 70 N 0.00000000000000 0.66666666666667 0.17410515458583 14.007 > 64 71 N 0.33333333333333 0.66666666666667 0.17410515458583 14.007 > 64 72 N 0.66666666666667 0.66666666666667 0.17410515458583 14.007 > 64 73 N 0.00000000000000 0.00000000000000 0.82589484541417 14.007 > 73 74 N 0.33333333333333 0.00000000000000 0.82589484541417 14.007 > 73 75 N 0.66666666666667 0.00000000000000 0.82589484541417 14.007 > 73 76 N 0.00000000000000 0.33333333333333 0.82589484541417 14.007 > 73 77 N 0.33333333333333 0.33333333333333 0.82589484541417 14.007 > 73 78 N 0.66666666666667 0.33333333333333 0.82589484541417 14.007 > 73 79 N 0.00000000000000 0.66666666666667 0.82589484541417 14.007 > 73 80 N 0.33333333333333 0.66666666666667 0.82589484541417 14.007 > 73 81 N 0.66666666666667 0.66666666666667 0.82589484541417 14.007 > 73 82 N 0.00000000000000 0.00000000000000 0.32589484541417 14.007 > 82 83 N 0.33333333333333 0.00000000000000 0.32589484541417 14.007 > 82 84 N 0.66666666666667 0.00000000000000 0.32589484541417 14.007 > 82 85 N 0.00000000000000 0.33333333333333 0.32589484541417 14.007 > 82 86 N 0.33333333333333 0.33333333333333 0.32589484541417 14.007 > 82 87 N 0.66666666666667 0.33333333333333 0.32589484541417 14.007 > 82 88 N 0.00000000000000 0.66666666666667 0.32589484541417 14.007 > 82 89 N 0.33333333333333 0.66666666666667 0.32589484541417 14.007 > 82 90 N 0.66666666666667 0.66666666666667 0.32589484541417 14.007 > 82 91 O 0.11111111111111 0.22222222222222 0.94853681337477 15.999 > 91 92 O 0.44444444444444 0.22222222222222 0.94853681337477 15.999 > 91 93 O 0.77777777777778 0.22222222222222 0.94853681337477 15.999 > 91 94 O 0.11111111111111 0.55555555555556 0.94853681337477 15.999 > 91 95 O 0.44444444444444 0.55555555555556 0.94853681337477 15.999 > 91 96 O 0.77777777777778 0.55555555555556 0.94853681337477 15.999 > 91 97 O 0.11111111111111 0.88888888888889 0.94853681337477 15.999 > 91 98 O 0.44444444444444 0.88888888888889 0.94853681337477 15.999 > 91 99 O 0.77777777777778 0.88888888888889 0.94853681337477 15.999 > 91 100 O 0.22222222222222 0.11111111111111 0.05146318662523 15.999 > 100 101 O 0.55555555555556 0.11111111111111 0.05146318662523 15.999 > 100 102 O 0.88888888888889 0.11111111111111 0.05146318662523 15.999 > 100 103 O 0.22222222222222 0.44444444444444 0.05146318662523 15.999 > 100 104 O 0.55555555555556 0.44444444444444 0.05146318662523 15.999 > 100 105 O 0.88888888888889 0.44444444444444 0.05146318662523 15.999 > 100 106 O 0.22222222222222 0.77777777777778 0.05146318662523 15.999 > 100 107 O 0.55555555555556 0.77777777777778 0.05146318662523 15.999 > 100 108 O 0.88888888888889 0.77777777777778 0.05146318662523 15.999 > 100 109 O 0.22222222222222 0.11111111111111 0.44853681337477 15.999 > 109 110 O 0.55555555555556 0.11111111111111 0.44853681337477 15.999 > 109 111 O 0.88888888888889 0.11111111111111 0.44853681337477 15.999 > 109 112 O 0.22222222222222 0.44444444444444 0.44853681337477 15.999 > 109 113 O 0.55555555555556 0.44444444444444 0.44853681337477 15.999 > 109 114 O 0.88888888888889 0.44444444444444 0.44853681337477 15.999 > 109 115 O 0.22222222222222 0.77777777777778 0.44853681337477 15.999 > 109 116 O 0.55555555555556 0.77777777777778 0.44853681337477 15.999 > 109 117 O 0.88888888888889 0.77777777777778 0.44853681337477 15.999 > 109 118 O 0.11111111111111 0.22222222222222 0.55146318662523 15.999 > 118 119 O 0.44444444444444 0.22222222222222 0.55146318662523 15.999 > 118 120 O 0.77777777777778 0.22222222222222 0.55146318662523 15.999 > 118 121 O 0.11111111111111 0.55555555555556 0.55146318662523 15.999 > 118 122 O 0.44444444444444 0.55555555555556 0.55146318662523 15.999 > 118 123 O 0.77777777777778 0.55555555555556 0.55146318662523 15.999 > 118 124 O 0.11111111111111 0.88888888888889 0.55146318662523 15.999 > 118 125 O 0.44444444444444 0.88888888888889 0.55146318662523 15.999 > 118 126 O 0.77777777777778 0.88888888888889 0.55146318662523 15.999 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6754031 0.0000000 0.0000000 0.0000000 3.6754031 0.0000000 0.0000000 0.0000000 5.0897372 -------------------------- Born effective charges -------------------------- 1 Y 3.7765326 -0.0000000 0.0000000 0.0000000 3.7765326 0.0000000 0.0000000 0.0000000 3.9861069 2 Y 3.7765326 -0.0000000 0.0000000 0.0000000 3.7765326 0.0000000 0.0000000 0.0000000 3.9861069 3 Y 3.7765326 -0.0000000 0.0000000 0.0000000 3.7765326 0.0000000 0.0000000 0.0000000 3.9861069 4 Y 3.7765326 -0.0000000 0.0000000 0.0000000 3.7765326 0.0000000 0.0000000 0.0000000 3.9861069 5 C -0.1603198 -0.0000000 0.0000000 0.0000000 -0.1603198 0.0000000 0.0000000 0.0000000 5.0095792 6 C -0.1603198 -0.0000000 0.0000000 0.0000000 -0.1603198 0.0000000 0.0000000 0.0000000 5.0095792 7 N -1.1788266 -0.0000000 0.0000000 0.0000000 -1.1788266 0.0000000 0.0000000 0.0000000 -3.8088653 8 N -1.1788266 -0.0000000 0.0000000 0.0000000 -1.1788266 0.0000000 0.0000000 0.0000000 -3.8088653 9 N -1.1788266 -0.0000000 0.0000000 0.0000000 -1.1788266 0.0000000 0.0000000 0.0000000 -3.8088653 10 N -1.1788266 -0.0000000 0.0000000 0.0000000 -1.1788266 0.0000000 0.0000000 0.0000000 -3.8088653 11 O -2.5175461 0.0000000 0.0000000 0.0000000 -2.5175461 0.0000000 0.0000000 0.0000000 -2.6820312 12 O -2.5175461 0.0000000 0.0000000 0.0000000 -2.5175461 0.0000000 0.0000000 0.0000000 -2.6820312 13 O -2.5175461 0.0000000 0.0000000 0.0000000 -2.5175461 0.0000000 0.0000000 0.0000000 -2.6820312 14 O -2.5175461 0.0000000 0.0000000 0.0000000 -2.5175461 0.0000000 0.0000000 0.0000000 -2.6820312 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 16 16 3 ] 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: 0.72, Number of G-points: 305, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= 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 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 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 0.611 ( 0.000 0.000 0.000) 0.000 0.611 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.590 ( 0.000 0.000 0.000) 0.000 3.590 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 5.262 ( 0.000 0.000 0.000) 0.000 6.136 ( 0.000 0.000 0.000) 0.000 6.136 ( 0.000 0.000 0.000) 0.000 6.151 ( 0.000 0.000 0.000) 0.000 6.151 ( 0.000 0.000 0.000) 0.000 6.538 ( 0.000 0.000 0.000) 0.000 6.538 ( 0.000 0.000 0.000) 0.000 6.557 ( 0.000 0.000 0.000) 0.000 6.557 ( 0.000 0.000 0.000) 0.000 7.577 ( 0.000 0.000 0.000) 0.000 8.022 ( 0.000 0.000 0.000) 0.000 10.525 ( 0.000 0.000 0.000) 0.000 12.767 ( 0.000 0.000 0.000) 0.000 12.767 ( 0.000 0.000 0.000) 0.000 12.768 ( 0.000 0.000 0.000) 0.000 12.768 ( 0.000 0.000 0.000) 0.000 13.316 ( 0.000 0.000 0.000) 0.000 14.146 ( 0.000 0.000 0.000) 0.000 14.170 ( 0.000 0.000 0.000) 0.000 14.444 ( 0.000 0.000 0.000) 0.000 14.444 ( 0.000 0.000 0.000) 0.000 14.447 ( 0.000 0.000 0.000) 0.000 14.447 ( 0.000 0.000 0.000) 0.000 16.961 ( 0.000 0.000 0.000) 0.000 18.898 ( 0.000 0.000 0.000) 0.000 18.898 ( 0.000 0.000 0.000) 0.000 18.901 ( 0.000 0.000 0.000) 0.000 18.901 ( 0.000 0.000 0.000) 0.000 39.242 ( 0.000 0.000 0.000) 0.000 39.248 ( 0.000 0.000 0.000) 0.000 64.092 ( 0.000 0.000 0.000) 0.000 66.789 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.06 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 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 22.449 12.961 0.000) 25.922 0.655 ( 28.766 16.608 0.000) 33.216 0.890 ( 20.631 11.911 0.000) 23.823 1.267 ( 55.796 32.214 0.000) 64.428 1.298 ( 43.802 25.289 0.000) 50.578 3.318 ( -8.553 -4.938 0.000) 9.876 3.529 ( 4.680 2.702 0.000) 5.403 3.642 ( 4.558 2.632 0.000) 5.263 3.819 ( 19.246 11.112 0.000) 22.223 4.272 ( 22.800 13.163 0.000) 26.327 5.273 ( 1.419 0.819 0.000) 1.639 6.127 ( -0.501 -0.290 0.000) 0.579 6.156 ( 0.205 0.118 0.000) 0.237 6.221 ( 6.127 3.537 0.000) 7.075 6.544 ( 0.712 0.411 0.000) 0.822 6.581 ( 1.840 1.062 0.000) 2.125 6.591 ( 4.613 2.664 0.000) 5.327 6.766 ( 16.769 9.682 0.000) 19.364 7.377 ( -9.788 -5.651 0.000) 11.303 7.684 ( 3.626 2.093 0.000) 4.187 8.012 ( -1.021 -0.590 0.000) 1.179 10.127 ( -29.877 -17.250 0.000) 34.499 12.736 ( -2.810 -1.622 0.000) 3.245 12.745 ( -2.091 -1.207 0.000) 2.415 12.861 ( 4.167 2.406 0.000) 4.811 13.050 ( -19.297 -11.141 0.000) 22.282 14.071 ( -8.925 -5.153 0.000) 10.306 14.209 ( -20.101 -11.605 0.000) 23.210 14.439 ( -0.386 -0.223 0.000) 0.446 14.444 ( -0.264 -0.152 0.000) 0.304 14.492 ( 27.078 15.634 0.000) 31.267 14.704 ( 20.116 11.614 0.000) 23.228 16.856 ( -7.984 -4.610 0.000) 9.220 17.059 ( 4.031 2.327 0.000) 4.654 18.902 ( 0.339 0.196 0.000) 0.392 18.905 ( 0.316 0.182 0.000) 0.364 18.954 ( 4.338 2.505 0.000) 5.009 19.400 ( -0.779 -0.449 0.000) 0.899 39.211 ( -2.413 -1.393 0.000) 2.786 39.242 ( -0.569 -0.329 0.000) 0.657 63.989 ( -8.950 -5.167 0.000) 10.334 66.407 ( -31.894 -18.414 0.000) 36.828 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.12 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 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 27.804 16.052 0.000) 32.105 1.296 ( 27.799 16.050 0.000) 32.100 1.417 ( 24.706 14.264 0.000) 28.528 2.305 ( 43.474 25.100 0.000) 50.200 2.516 ( 54.340 31.373 0.000) 62.746 3.180 ( -3.237 -1.869 0.000) 3.738 3.688 ( 9.320 5.381 0.000) 10.761 3.796 ( 9.042 5.220 0.000) 10.441 4.391 ( 29.590 17.084 0.000) 34.168 4.850 ( 26.781 15.462 0.000) 30.924 5.349 ( 5.812 3.356 0.000) 6.712 6.119 ( -0.143 -0.083 0.000) 0.165 6.156 ( -0.210 -0.121 0.000) 0.242 6.425 ( 11.797 6.811 0.000) 13.622 6.573 ( 1.801 1.040 0.000) 2.080 6.632 ( 2.545 1.470 0.000) 2.939 6.739 ( 8.310 4.798 0.000) 9.595 7.127 ( -12.140 -7.009 0.000) 14.018 7.222 ( 21.663 12.507 0.000) 25.014 7.733 ( 0.784 0.453 0.000) 0.905 7.971 ( -2.687 -1.551 0.000) 3.102 9.373 ( -34.407 -19.865 0.000) 39.729 12.557 ( -21.955 -12.676 0.000) 25.352 12.638 ( -5.865 -3.386 0.000) 6.772 12.668 ( -4.905 -2.832 0.000) 5.663 12.896 ( -1.627 -0.939 0.000) 1.879 13.555 ( -33.552 -19.371 0.000) 38.742 13.828 ( -14.266 -8.236 0.000) 16.473 14.431 ( -0.187 -0.108 0.000) 0.216 14.439 ( -0.013 -0.008 0.000) 0.015 15.047 ( 19.794 11.428 0.000) 22.856 15.356 ( 34.228 19.761 0.000) 39.523 16.676 ( -6.975 -4.027 0.000) 8.054 17.167 ( 4.844 2.797 0.000) 5.593 18.913 ( 0.626 0.361 0.000) 0.723 18.915 ( 0.592 0.342 0.000) 0.683 19.064 ( 4.904 2.831 0.000) 5.662 19.377 ( -1.168 -0.675 0.000) 1.349 39.155 ( -2.109 -1.218 0.000) 2.435 39.225 ( -0.833 -0.481 0.000) 0.962 63.702 ( -15.982 -9.227 0.000) 18.454 65.480 ( -46.925 -27.092 0.000) 54.184 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.19 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 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 29.960 17.297 0.000) 34.595 1.907 ( 26.109 15.074 0.000) 30.148 1.978 ( 24.523 14.158 0.000) 28.317 3.176 ( 2.992 1.727 0.000) 3.455 3.219 ( 36.701 21.189 0.000) 42.379 3.711 ( 50.704 29.274 0.000) 58.548 3.946 ( 13.247 7.648 0.000) 15.296 4.045 ( 12.811 7.397 0.000) 14.793 5.090 ( 30.994 17.894 0.000) 35.788 5.423 ( 22.726 13.121 0.000) 26.241 5.551 ( 12.199 7.043 0.000) 14.087 6.122 ( 0.437 0.252 0.000) 0.505 6.147 ( -0.579 -0.334 0.000) 0.668 6.621 ( 2.374 1.371 0.000) 2.742 6.690 ( 2.567 1.482 0.000) 2.964 6.691 ( 2.534 1.463 0.000) 2.926 6.901 ( 1.355 0.782 0.000) 1.564 6.958 ( 10.927 6.309 0.000) 12.617 7.681 ( 17.713 10.227 0.000) 20.453 7.728 ( -0.773 -0.447 0.000) 0.893 7.889 ( -4.138 -2.389 0.000) 4.779 8.626 ( -30.973 -17.882 0.000) 35.764 12.089 ( -18.867 -10.893 0.000) 21.786 12.470 ( -8.954 -5.169 0.000) 10.339 12.517 ( -8.473 -4.892 0.000) 9.784 12.758 ( -35.101 -20.266 0.000) 40.532 12.815 ( -5.198 -3.001 0.000) 6.002 13.471 ( -17.041 -9.839 0.000) 19.678 14.436 ( 0.725 0.419 0.000) 0.838 14.448 ( 0.897 0.518 0.000) 1.036 15.439 ( 15.110 8.724 0.000) 17.448 16.058 ( 26.373 15.227 0.000) 30.453 16.550 ( -4.370 -2.523 0.000) 5.046 17.255 ( 2.635 1.522 0.000) 3.043 18.929 ( 0.807 0.466 0.000) 0.932 18.931 ( 0.801 0.463 0.000) 0.925 19.166 ( 4.138 2.389 0.000) 4.779 19.352 ( -0.913 -0.527 0.000) 1.054 39.127 ( -0.250 -0.144 0.000) 0.288 39.207 ( -0.718 -0.415 0.000) 0.830 63.290 ( -19.864 -11.469 0.000) 22.937 64.403 ( -46.418 -26.799 0.000) 53.599 ======================= Grid point 4 (5/60) ======================= q-point: ( 0.25 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 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( 29.215 16.867 0.000) 33.735 2.470 ( 23.491 13.563 0.000) 27.125 2.514 ( 22.685 13.097 0.000) 26.195 3.309 ( 8.687 5.016 0.000) 10.031 3.944 ( 27.267 15.743 0.000) 31.486 4.274 ( 15.423 8.904 0.000) 17.809 4.363 ( 14.888 8.596 0.000) 17.192 4.773 ( 41.787 24.126 0.000) 48.251 5.745 ( 26.103 15.071 0.000) 30.142 5.847 ( 14.670 8.470 0.000) 16.940 5.891 ( 17.094 9.869 0.000) 19.739 6.127 ( -0.612 -0.353 0.000) 0.706 6.142 ( 0.750 0.433 0.000) 0.866 6.454 ( -13.531 -7.812 0.000) 15.624 6.675 ( 2.263 1.306 0.000) 2.613 6.743 ( 1.980 1.143 0.000) 2.286 7.215 ( 10.634 6.139 0.000) 12.279 7.253 ( 18.230 10.525 0.000) 21.050 7.742 ( 4.220 2.436 0.000) 4.873 7.755 ( -4.298 -2.482 0.000) 4.963 7.979 ( -16.175 -9.339 0.000) 18.677 8.070 ( 4.857 2.804 0.000) 5.608 11.719 ( -13.658 -7.885 0.000) 15.770 12.024 ( -29.004 -16.746 0.000) 33.491 12.239 ( -11.297 -6.522 0.000) 13.045 12.286 ( -11.769 -6.795 0.000) 13.589 12.671 ( -7.383 -4.262 0.000) 8.525 13.071 ( -17.998 -10.391 0.000) 20.783 14.466 ( 1.900 1.097 0.000) 2.194 14.481 ( 1.998 1.153 0.000) 2.307 15.729 ( 10.494 6.059 0.000) 12.118 16.464 ( -3.575 -2.064 0.000) 4.128 16.534 ( 16.062 9.273 0.000) 18.547 17.277 ( -0.713 -0.411 0.000) 0.823 18.948 ( 0.864 0.499 0.000) 0.998 18.950 ( 0.902 0.521 0.000) 1.042 19.250 ( 3.234 1.867 0.000) 3.734 19.340 ( -0.098 -0.057 0.000) 0.113 39.140 ( 1.241 0.716 0.000) 1.433 39.194 ( -0.389 -0.225 0.000) 0.449 62.830 ( -20.303 -11.722 0.000) 23.444 63.434 ( -38.604 -22.288 0.000) 44.576 ======================= Grid point 5 (6/60) ======================= q-point: ( 0.31 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 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.960 ( 19.655 11.348 0.000) 22.696 2.988 ( 26.280 15.173 0.000) 30.346 2.992 ( 19.342 11.167 0.000) 22.334 3.556 ( 12.814 7.398 0.000) 14.796 4.456 ( 18.106 10.454 0.000) 20.907 4.624 ( 15.146 8.745 0.000) 17.489 4.701 ( 14.600 8.429 0.000) 16.859 5.481 ( 16.378 9.456 0.000) 18.911 6.096 ( 7.512 4.337 0.000) 8.674 6.110 ( -0.725 -0.418 0.000) 0.837 6.164 ( 0.955 0.551 0.000) 1.102 6.221 ( -3.763 -2.173 0.000) 4.346 6.242 ( 16.112 9.302 0.000) 18.604 6.270 ( 16.380 9.457 0.000) 18.914 6.719 ( 1.624 0.938 0.000) 1.876 6.779 ( 1.200 0.693 0.000) 1.386 7.327 ( -1.525 -0.881 0.000) 1.761 7.546 ( 9.940 5.739 0.000) 11.477 7.580 ( -12.952 -7.478 0.000) 14.955 7.791 ( 8.969 5.178 0.000) 10.357 8.031 ( 19.518 11.269 0.000) 22.537 8.271 ( 7.111 4.105 0.000) 8.211 11.468 ( -19.911 -11.496 0.000) 22.991 11.473 ( -8.185 -4.726 0.000) 9.452 11.972 ( -11.933 -6.889 0.000) 13.779 11.999 ( -13.236 -7.642 0.000) 15.283 12.489 ( -8.491 -4.902 0.000) 9.805 12.667 ( -17.546 -10.130 0.000) 20.260 14.519 ( 2.670 1.542 0.000) 3.083 14.535 ( 2.605 1.504 0.000) 3.008 15.917 ( 6.215 3.588 0.000) 7.176 16.381 ( -3.811 -2.201 0.000) 4.401 16.808 ( 8.750 5.052 0.000) 10.104 17.229 ( -3.367 -1.944 0.000) 3.888 18.967 ( 0.807 0.466 0.000) 0.932 18.970 ( 0.852 0.492 0.000) 0.984 19.312 ( 2.178 1.257 0.000) 2.515 19.349 ( 0.890 0.514 0.000) 1.027 39.176 ( 1.710 0.988 0.000) 1.975 39.189 ( -0.073 -0.042 0.000) 0.084 62.395 ( -17.744 -10.245 0.000) 20.489 62.672 ( -28.654 -16.543 0.000) 33.086 ======================= Grid point 6 (7/60) ======================= q-point: ( 0.38 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 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.348 ( 14.367 8.295 0.000) 16.589 3.376 ( 14.295 8.253 0.000) 16.506 3.532 ( 21.490 12.407 0.000) 24.814 3.870 ( 14.416 8.323 0.000) 16.647 4.761 ( 8.626 4.980 0.000) 9.960 4.939 ( 12.272 7.085 0.000) 14.171 5.004 ( 11.789 6.806 0.000) 13.613 5.486 ( -9.580 -5.531 0.000) 11.062 6.097 ( -0.411 -0.237 0.000) 0.474 6.180 ( 0.467 0.270 0.000) 0.540 6.193 ( 1.281 0.740 0.000) 1.480 6.289 ( 4.755 2.745 0.000) 5.491 6.459 ( 5.528 3.192 0.000) 6.383 6.613 ( 12.667 7.313 0.000) 14.627 6.748 ( 0.881 0.509 0.000) 1.017 6.797 ( 0.466 0.269 0.000) 0.538 7.262 ( -4.549 -2.627 0.000) 5.253 7.393 ( -2.884 -1.665 0.000) 3.331 7.852 ( 17.121 9.885 0.000) 19.769 8.038 ( 10.227 5.905 0.000) 11.809 8.405 ( 5.511 3.182 0.000) 6.364 8.469 ( 17.347 10.015 0.000) 20.031 11.127 ( -10.422 -6.017 0.000) 12.034 11.343 ( -3.520 -2.033 0.000) 4.065 11.711 ( -11.701 -6.756 0.000) 13.511 11.717 ( -10.170 -5.872 0.000) 11.743 12.290 ( -15.462 -8.927 0.000) 17.854 12.298 ( -8.141 -4.700 0.000) 9.401 14.580 ( 2.584 1.492 0.000) 2.984 14.593 ( 2.383 1.376 0.000) 2.751 16.019 ( 3.025 1.746 0.000) 3.493 16.294 ( -3.704 -2.139 0.000) 4.277 16.953 ( 4.411 2.547 0.000) 5.093 17.140 ( -4.142 -2.391 0.000) 4.782 18.984 ( 0.626 0.361 0.000) 0.723 18.988 ( 0.663 0.383 0.000) 0.766 19.348 ( 1.180 0.681 0.000) 1.363 19.377 ( 1.343 0.775 0.000) 1.551 39.190 ( 0.090 0.052 0.000) 0.104 39.212 ( 1.395 0.805 0.000) 1.611 62.044 ( -12.992 -7.501 0.000) 15.002 62.139 ( -18.604 -10.741 0.000) 21.482 ======================= Grid point 7 (8/60) ======================= q-point: ( 0.44 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 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.599 ( 7.649 4.416 0.000) 8.832 3.627 ( 7.642 4.412 0.000) 8.824 3.941 ( 13.962 8.061 0.000) 16.122 4.179 ( 11.964 6.907 0.000) 13.815 4.851 ( 0.109 0.063 0.000) 0.126 5.161 ( 6.995 4.038 0.000) 8.077 5.216 ( 6.669 3.850 0.000) 7.701 5.240 ( -10.288 -5.940 0.000) 11.880 6.092 ( -0.057 -0.033 0.000) 0.066 6.168 ( -2.344 -1.353 0.000) 2.706 6.184 ( -0.067 -0.039 0.000) 0.077 6.361 ( 1.867 1.078 0.000) 2.156 6.578 ( 5.841 3.373 0.000) 6.745 6.761 ( 0.387 0.223 0.000) 0.446 6.802 ( -0.005 -0.003 0.000) 0.006 6.826 ( 4.964 2.866 0.000) 5.732 7.157 ( -2.015 -1.163 0.000) 2.327 7.359 ( -2.890 -1.669 0.000) 3.337 8.212 ( 5.227 3.018 0.000) 6.036 8.227 ( 13.645 7.878 0.000) 15.756 8.527 ( 4.649 2.684 0.000) 5.369 8.773 ( 9.084 5.245 0.000) 10.489 10.982 ( -2.967 -1.713 0.000) 3.426 11.301 ( -0.592 -0.342 0.000) 0.684 11.494 ( -6.935 -4.004 0.000) 8.008 11.531 ( -5.918 -3.417 0.000) 6.834 11.991 ( -10.222 -5.902 0.000) 11.804 12.139 ( -5.442 -3.142 0.000) 6.284 14.629 ( 1.584 0.914 0.000) 1.829 14.637 ( 1.407 0.812 0.000) 1.625 16.063 ( 1.113 0.642 0.000) 1.285 16.223 ( -2.380 -1.374 0.000) 2.749 17.021 ( 1.832 1.058 0.000) 2.115 17.058 ( -2.787 -1.609 0.000) 3.218 18.995 ( 0.342 0.197 0.000) 0.395 19.000 ( 0.363 0.210 0.000) 0.419 19.369 ( 0.642 0.371 0.000) 0.741 19.401 ( 0.783 0.452 0.000) 0.905 39.192 ( 0.092 0.053 0.000) 0.107 39.236 ( 0.734 0.424 0.000) 0.847 61.815 ( -7.403 -4.274 0.000) 8.548 61.830 ( -8.514 -4.916 0.000) 9.831 ======================= Grid point 8 (9/60) ======================= 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 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.687 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 0.000 0.000) 0.000 4.113 ( 0.000 0.000 0.000) 0.000 4.337 ( -0.000 -0.000 0.000) 0.000 4.834 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.242 ( 0.000 0.000 0.000) 0.000 5.293 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 6.135 ( 0.000 0.000 0.000) 0.000 6.182 ( 0.000 0.000 0.000) 0.000 6.382 ( 0.000 0.000 0.000) 0.000 6.679 ( 0.000 0.000 0.000) 0.000 6.766 ( 0.000 0.000 0.000) 0.000 6.801 ( 0.000 0.000 0.000) 0.000 6.835 ( 0.000 0.000 0.000) 0.000 7.202 ( -0.000 -0.000 0.000) 0.000 7.270 ( 0.000 0.000 0.000) 0.000 8.273 ( 0.000 0.000 0.000) 0.000 8.392 ( 0.000 0.000 0.000) 0.000 8.584 ( 0.000 0.000 0.000) 0.000 8.875 ( 0.000 0.000 0.000) 0.000 10.956 ( 0.000 0.000 0.000) 0.000 11.298 ( 0.000 0.000 0.000) 0.000 11.414 ( 0.000 0.000 0.000) 0.000 11.462 ( 0.000 0.000 0.000) 0.000 11.867 ( 0.000 0.000 0.000) 0.000 12.073 ( 0.000 0.000 0.000) 0.000 14.647 ( 0.000 0.000 0.000) 0.000 14.653 ( 0.000 0.000 0.000) 0.000 16.075 ( 0.000 0.000 0.000) 0.000 16.195 ( 0.000 0.000 0.000) 0.000 17.025 ( 0.000 0.000 0.000) 0.000 17.041 ( 0.000 0.000 0.000) 0.000 18.999 ( 0.000 0.000 0.000) 0.000 19.004 ( 0.000 0.000 0.000) 0.000 19.376 ( 0.000 0.000 0.000) 0.000 19.410 ( 0.000 0.000 0.000) 0.000 39.193 ( 0.000 0.000 0.000) 0.000 39.245 ( 0.000 0.000 0.000) 0.000 61.721 ( 0.000 0.000 0.000) 0.000 61.743 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/60) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 15.250 26.413 0.000) 30.499 1.152 ( 17.331 30.019 0.000) 34.663 1.288 ( 14.922 25.846 0.000) 29.845 2.025 ( 25.110 43.493 0.000) 50.221 2.171 ( 31.091 53.852 0.000) 62.183 3.196 ( -3.013 -5.219 0.000) 6.026 3.652 ( 5.217 9.037 0.000) 10.434 3.755 ( 5.038 8.727 0.000) 10.077 4.208 ( 15.657 27.119 0.000) 31.315 4.680 ( 15.055 26.075 0.000) 30.109 5.318 ( 2.506 4.340 0.000) 5.012 6.133 ( 0.062 0.107 0.000) 0.124 6.146 ( -0.111 -0.193 0.000) 0.222 6.358 ( 5.923 10.258 0.000) 11.845 6.575 ( 1.159 2.007 0.000) 2.317 6.606 ( 1.652 2.862 0.000) 3.305 6.693 ( 4.013 6.951 0.000) 8.026 7.088 ( 12.208 21.145 0.000) 24.416 7.199 ( -6.775 -11.735 0.000) 13.551 7.725 ( 0.816 1.413 0.000) 1.632 7.986 ( -1.251 -2.167 0.000) 2.502 9.582 ( -19.894 -34.458 0.000) 39.789 12.654 ( -6.523 -11.299 0.000) 13.047 12.698 ( -2.197 -3.805 0.000) 4.394 12.715 ( -9.010 -15.606 0.000) 18.020 12.894 ( -0.228 -0.395 0.000) 0.456 13.774 ( -18.177 -31.484 0.000) 36.355 13.891 ( -7.592 -13.149 0.000) 15.183 14.410 ( -0.535 -0.927 0.000) 1.070 14.425 ( -0.394 -0.683 0.000) 0.788 15.021 ( 11.728 20.314 0.000) 23.457 15.072 ( 20.452 35.423 0.000) 40.903 16.766 ( -3.038 -5.262 0.000) 6.077 17.101 ( 1.867 3.233 0.000) 3.733 18.910 ( 0.351 0.609 0.000) 0.703 18.912 ( 0.331 0.573 0.000) 0.661 19.033 ( 2.852 4.940 0.000) 5.704 19.383 ( -0.695 -1.203 0.000) 1.389 39.169 ( -1.412 -2.445 0.000) 2.823 39.230 ( -0.464 -0.804 0.000) 0.928 63.794 ( -8.298 -14.372 0.000) 16.595 65.758 ( -25.829 -44.737 0.000) 51.658 ======================= Grid point 19 (11/60) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 22.455 25.107 0.000) 33.684 1.756 ( 18.959 28.823 0.000) 34.499 1.829 ( 17.712 26.121 0.000) 31.560 2.884 ( 30.699 32.019 0.000) 44.358 3.149 ( 1.129 0.241 0.000) 1.154 3.264 ( 40.171 42.182 0.000) 58.249 3.875 ( 8.264 13.043 0.000) 15.441 3.974 ( 8.232 12.548 0.000) 15.008 4.820 ( 24.225 25.690 0.000) 35.310 5.216 ( 19.283 20.543 0.000) 28.175 5.461 ( 7.392 8.304 0.000) 11.118 6.131 ( -0.489 1.070 0.000) 1.177 6.148 ( 0.284 -0.307 0.000) 0.419 6.620 ( 10.758 13.103 0.000) 16.954 6.621 ( 1.120 3.584 0.000) 3.755 6.677 ( 2.464 3.401 0.000) 4.199 6.865 ( 7.651 7.795 0.000) 10.922 6.942 ( -8.909 -11.388 0.000) 14.459 7.520 ( 15.289 16.578 0.000) 22.552 7.730 ( -0.448 -0.956 0.000) 1.056 7.922 ( -3.039 -3.543 0.000) 4.668 8.880 ( -24.696 -28.684 0.000) 37.850 12.242 ( -15.281 -18.129 0.000) 23.710 12.552 ( -6.456 -5.749 0.000) 8.645 12.587 ( -5.654 -5.708 0.000) 8.035 12.843 ( -2.813 -4.374 0.000) 5.201 13.054 ( -27.758 -30.625 0.000) 41.333 13.587 ( -11.490 -15.337 0.000) 19.164 14.406 ( 1.312 -1.331 0.000) 1.869 14.424 ( 1.162 -0.721 0.000) 1.367 15.392 ( 8.845 20.283 0.000) 22.128 15.778 ( 25.506 22.195 0.000) 33.811 16.659 ( -6.682 1.102 0.000) 6.773 17.178 ( 4.930 -1.022 0.000) 5.035 18.925 ( 0.560 0.868 0.000) 1.033 18.926 ( 0.542 0.830 0.000) 0.992 19.130 ( 3.378 3.715 0.000) 5.021 19.357 ( -0.781 -1.221 0.000) 1.450 39.132 ( -0.717 -0.866 0.000) 1.124 39.213 ( -0.603 -0.711 0.000) 0.932 63.446 ( -14.277 -16.485 0.000) 21.808 64.782 ( -36.151 -41.705 0.000) 55.193 ======================= Grid point 20 (12/60) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 25.209 22.844 0.000) 34.020 2.343 ( 17.076 28.174 0.000) 32.945 2.378 ( 16.790 25.593 0.000) 30.609 3.229 ( 5.987 4.237 0.000) 7.335 3.651 ( 27.681 22.016 0.000) 35.368 4.180 ( 10.780 15.693 0.000) 19.039 4.270 ( 10.415 15.141 0.000) 18.377 4.329 ( 40.521 32.188 0.000) 51.750 5.476 ( 24.913 20.706 0.000) 32.395 5.682 ( 15.560 12.388 0.000) 19.889 5.735 ( 13.134 11.486 0.000) 17.448 6.139 ( -0.197 1.071 0.000) 1.089 6.152 ( -0.065 1.502 0.000) 1.503 6.604 ( -12.783 -8.096 0.000) 15.131 6.681 ( 1.009 4.658 0.000) 4.766 6.748 ( 1.291 4.413 0.000) 4.598 7.054 ( 17.947 12.962 0.000) 22.138 7.098 ( 10.402 7.753 0.000) 12.974 7.707 ( 0.395 -1.825 0.000) 1.867 7.801 ( -3.696 -2.657 0.000) 4.552 7.908 ( 11.807 8.300 0.000) 14.432 8.224 ( -22.163 -21.938 0.000) 31.184 11.841 ( -12.983 -13.771 0.000) 18.926 12.274 ( -23.803 -25.280 0.000) 34.722 12.354 ( -9.560 -6.743 0.000) 11.699 12.425 ( -12.491 -7.470 0.000) 14.554 12.722 ( -5.016 -6.406 0.000) 8.136 13.217 ( -13.975 -15.425 0.000) 20.814 14.431 ( 2.542 -0.143 0.000) 2.546 14.451 ( 2.286 0.349 0.000) 2.312 15.701 ( 6.141 16.316 0.000) 17.433 16.323 ( 19.354 11.125 0.000) 22.323 16.564 ( -7.041 2.936 0.000) 7.628 17.225 ( 3.443 -4.321 0.000) 5.525 18.945 ( 0.597 1.116 0.000) 1.266 18.946 ( 0.630 1.085 0.000) 1.254 19.216 ( 3.089 2.562 0.000) 4.013 19.337 ( -0.222 -0.871 0.000) 0.898 39.130 ( 0.652 0.475 0.000) 0.806 39.198 ( -0.435 -0.476 0.000) 0.645 63.012 ( -17.081 -16.442 0.000) 23.708 63.796 ( -35.077 -33.610 0.000) 48.580 ======================= Grid point 21 (13/60) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.720 ( 24.774 20.009 0.000) 31.845 2.877 ( 13.653 27.177 0.000) 30.414 2.887 ( 14.265 23.957 0.000) 27.883 3.427 ( 10.450 7.232 0.000) 12.709 4.240 ( 20.833 14.059 0.000) 25.133 4.529 ( 11.313 16.523 0.000) 20.025 4.611 ( 11.079 16.634 0.000) 19.986 5.196 ( 29.646 17.321 0.000) 34.336 5.971 ( 9.190 3.509 0.000) 9.837 6.034 ( 20.187 13.896 0.000) 24.507 6.095 ( 15.110 10.138 0.000) 18.196 6.149 ( -0.183 3.064 0.000) 3.070 6.186 ( 0.651 4.500 0.000) 4.547 6.319 ( -11.125 -5.242 0.000) 12.298 6.740 ( -0.034 5.177 0.000) 5.177 6.803 ( -0.197 4.989 0.000) 4.992 7.317 ( 5.003 3.810 0.000) 6.289 7.442 ( 10.659 8.263 0.000) 13.486 7.711 ( -6.269 -6.740 0.000) 9.205 7.735 ( -7.206 -6.323 0.000) 9.586 7.808 ( 14.669 4.360 0.000) 15.304 8.163 ( 9.280 3.459 0.000) 9.904 11.542 ( -8.490 -9.900 0.000) 13.042 11.661 ( -20.122 -19.374 0.000) 27.933 12.104 ( -11.475 -7.187 0.000) 13.540 12.151 ( -12.889 -7.242 0.000) 14.785 12.555 ( -6.492 -7.549 0.000) 9.957 12.822 ( -14.897 -14.653 0.000) 20.896 14.488 ( 3.128 1.736 0.000) 3.577 14.507 ( 2.861 1.894 0.000) 3.431 15.914 ( 2.770 11.831 0.000) 12.151 16.471 ( -6.968 2.088 0.000) 7.274 16.664 ( 12.911 3.807 0.000) 13.461 17.208 ( 0.843 -6.499 0.000) 6.554 18.966 ( 0.486 1.312 0.000) 1.399 18.968 ( 0.557 1.280 0.000) 1.396 19.284 ( 2.511 1.563 0.000) 2.958 19.335 ( 0.713 -0.372 0.000) 0.805 39.157 ( 1.497 0.941 0.000) 1.769 39.189 ( -0.141 -0.255 0.000) 0.291 62.569 ( -16.701 -14.515 0.000) 22.127 62.965 ( -28.780 -24.631 0.000) 37.881 ======================= Grid point 22 (14/60) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.296 ( 19.833 17.813 0.000) 26.658 3.322 ( 12.302 20.003 0.000) 23.483 3.327 ( 8.588 25.496 0.000) 26.904 3.710 ( 13.421 8.189 0.000) 15.722 4.632 ( 12.983 7.281 0.000) 14.885 4.866 ( 9.605 14.859 0.000) 17.693 4.953 ( 8.966 17.110 0.000) 19.317 5.532 ( 1.268 -2.056 0.000) 2.416 6.067 ( 2.573 -2.200 0.000) 3.385 6.178 ( -2.522 1.964 0.000) 3.196 6.223 ( 1.603 4.602 0.000) 4.873 6.264 ( 2.300 6.089 0.000) 6.508 6.373 ( 9.084 4.554 0.000) 10.162 6.438 ( 14.674 6.879 0.000) 16.206 6.768 ( -1.458 3.247 0.000) 3.559 6.842 ( -1.084 5.590 0.000) 5.694 7.313 ( -3.306 -0.231 0.000) 3.314 7.467 ( -7.125 -2.969 0.000) 7.719 7.670 ( 13.028 6.840 0.000) 14.714 7.898 ( 12.066 5.181 0.000) 13.131 8.215 ( 21.573 6.852 0.000) 22.635 8.308 ( 6.992 -0.473 0.000) 7.008 11.233 ( -12.161 -11.864 0.000) 16.990 11.359 ( -3.644 -6.783 0.000) 7.700 11.840 ( -11.228 -6.547 0.000) 12.997 11.855 ( -13.050 -7.111 0.000) 14.862 12.362 ( -6.879 -8.008 0.000) 10.557 12.435 ( -14.297 -13.342 0.000) 19.556 14.565 ( 2.655 3.591 0.000) 4.466 14.579 ( 2.403 3.384 0.000) 4.151 16.032 ( 0.230 7.416 0.000) 7.419 16.369 ( -6.441 0.432 0.000) 6.456 16.858 ( 8.248 0.144 0.000) 8.250 17.137 ( -0.906 -7.110 0.000) 7.168 18.986 ( 0.247 1.414 0.000) 1.436 18.989 ( 0.325 1.378 0.000) 1.416 19.330 ( 1.605 0.510 0.000) 1.684 19.355 ( 1.646 0.083 0.000) 1.648 39.187 ( 0.103 -0.145 0.000) 0.178 39.193 ( 1.601 0.681 0.000) 1.739 62.181 ( -13.688 -11.263 0.000) 17.726 62.344 ( -20.721 -16.363 0.000) 26.403 ======================= Grid point 23 (15/60) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.634 ( 4.515 17.479 0.000) 18.053 3.653 ( 2.022 22.220 0.000) 22.312 3.776 ( 16.750 12.324 0.000) 20.795 4.023 ( 13.746 7.183 0.000) 15.510 4.821 ( 4.360 1.522 0.000) 4.618 5.113 ( 5.144 7.019 0.000) 8.702 5.224 ( 3.859 15.041 0.000) 15.528 5.408 ( -9.813 2.071 0.000) 10.029 6.073 ( 1.269 -1.781 0.000) 2.187 6.173 ( -0.304 0.138 0.000) 0.333 6.230 ( -3.792 1.148 0.000) 3.962 6.355 ( 1.706 3.677 0.000) 4.054 6.507 ( 4.882 1.790 0.000) 5.200 6.674 ( 8.514 0.672 0.000) 8.541 6.780 ( -0.077 2.721 0.000) 2.722 6.894 ( 0.091 7.936 0.000) 7.937 7.218 ( -6.129 -1.150 0.000) 6.236 7.404 ( -2.806 1.854 0.000) 3.363 8.027 ( 17.874 7.222 0.000) 19.278 8.121 ( 8.598 2.584 0.000) 8.978 8.422 ( 7.907 -1.603 0.000) 8.068 8.587 ( 16.278 1.654 0.000) 16.362 11.011 ( -4.511 -5.414 0.000) 7.047 11.278 ( 0.254 -4.421 0.000) 4.428 11.594 ( -9.913 -5.231 0.000) 11.208 11.615 ( -8.371 -4.575 0.000) 9.540 12.092 ( -11.306 -11.059 0.000) 15.816 12.178 ( -5.376 -7.500 0.000) 9.228 14.639 ( 1.019 4.789 0.000) 4.896 14.647 ( 0.878 4.374 0.000) 4.461 16.079 ( -0.836 3.934 0.000) 4.022 16.270 ( -4.742 -0.672 0.000) 4.790 16.962 ( 5.015 -1.433 0.000) 5.216 17.052 ( -0.940 -6.205 0.000) 6.276 19.001 ( -0.091 1.401 0.000) 1.403 19.005 ( -0.026 1.360 0.000) 1.360 19.354 ( 1.174 -0.104 0.000) 1.179 19.383 ( 1.505 -0.121 0.000) 1.509 39.189 ( 0.204 -0.156 0.000) 0.257 39.221 ( 1.242 0.112 0.000) 1.247 61.897 ( -8.821 -7.306 0.000) 11.454 61.940 ( -12.259 -9.235 0.000) 15.348 ======================= Grid point 24 (16/60) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.802 ( -2.452 13.030 0.000) 13.259 3.823 ( -5.170 17.749 0.000) 18.487 4.079 ( 6.970 5.834 0.000) 9.089 4.270 ( 7.918 2.228 0.000) 8.225 4.839 ( -0.765 -0.736 0.000) 1.061 5.117 ( -2.655 -3.395 0.000) 4.309 5.368 ( -2.125 11.192 0.000) 11.392 5.374 ( -6.361 14.714 0.000) 16.030 6.080 ( 0.877 -0.873 0.000) 1.237 6.162 ( -1.303 0.372 0.000) 1.355 6.171 ( -1.377 -1.099 0.000) 1.762 6.395 ( -0.086 2.043 0.000) 2.045 6.589 ( 4.198 -2.203 0.000) 4.741 6.761 ( 1.578 0.509 0.000) 1.658 6.826 ( 2.080 4.572 0.000) 5.023 6.945 ( -5.905 6.652 0.000) 8.895 7.173 ( 2.421 2.484 0.000) 3.469 7.326 ( -6.109 -1.725 0.000) 6.348 8.238 ( 3.858 -0.351 0.000) 3.874 8.316 ( 9.265 0.831 0.000) 9.302 8.518 ( 5.445 -3.626 0.000) 6.542 8.782 ( 8.193 -4.443 0.000) 9.320 10.947 ( -0.018 -1.746 0.000) 1.747 11.264 ( 1.877 -3.275 0.000) 3.775 11.439 ( -3.841 -1.736 0.000) 4.215 11.483 ( -3.232 -1.466 0.000) 3.548 11.868 ( -3.763 -6.501 0.000) 7.511 12.055 ( -0.992 -5.352 0.000) 5.443 14.685 ( -1.332 4.820 0.000) 5.001 14.688 ( -1.256 4.417 0.000) 4.592 16.091 ( -0.956 2.062 0.000) 2.273 16.206 ( -1.822 -0.365 0.000) 1.858 16.996 ( 0.779 -4.476 0.000) 4.543 17.007 ( 2.649 -2.373 0.000) 3.556 19.009 ( -0.481 1.273 0.000) 1.361 19.014 ( -0.437 1.222 0.000) 1.298 19.368 ( 0.715 -0.520 0.000) 0.884 19.400 ( 0.861 -0.614 0.000) 1.057 39.190 ( 0.184 -0.220 0.000) 0.286 39.236 ( 0.688 -0.433 0.000) 0.813 61.739 ( -3.672 -3.143 0.000) 4.833 61.751 ( -2.859 -3.298 0.000) 4.365 ======================= Grid point 35 (17/60) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( 16.895 29.264 0.000) 33.791 2.356 ( 18.086 31.327 0.000) 36.173 2.378 ( 16.618 28.783 0.000) 33.236 3.197 ( 3.056 5.293 0.000) 6.112 3.508 ( 17.747 30.739 0.000) 35.494 4.119 ( 24.356 42.186 0.000) 48.712 4.178 ( 10.814 18.731 0.000) 21.629 4.265 ( 9.674 16.756 0.000) 19.348 5.356 ( 16.134 27.945 0.000) 32.268 5.603 ( 10.254 17.761 0.000) 20.509 5.679 ( 7.988 13.836 0.000) 15.976 6.148 ( 0.340 0.589 0.000) 0.680 6.160 ( 1.001 1.733 0.000) 2.001 6.691 ( -7.530 -13.042 0.000) 15.059 6.703 ( 2.695 4.668 0.000) 5.390 6.762 ( 2.831 4.904 0.000) 5.663 6.946 ( 11.085 19.199 0.000) 22.169 7.042 ( 5.912 10.239 0.000) 11.823 7.694 ( -1.457 -2.523 0.000) 2.914 7.829 ( 8.177 14.164 0.000) 16.355 7.832 ( -3.114 -5.393 0.000) 6.227 8.308 ( -16.432 -28.462 0.000) 32.865 11.885 ( -10.185 -17.641 0.000) 20.370 12.347 ( -15.692 -27.179 0.000) 31.384 12.408 ( -5.209 -9.023 0.000) 10.419 12.509 ( -8.793 -15.230 0.000) 17.586 12.730 ( -4.098 -7.098 0.000) 8.196 13.255 ( -10.457 -18.112 0.000) 20.913 14.403 ( 0.696 1.205 0.000) 1.392 14.429 ( 0.787 1.362 0.000) 1.573 15.762 ( 9.593 16.616 0.000) 19.186 16.181 ( 10.520 18.220 0.000) 21.039 16.672 ( -0.324 -0.562 0.000) 0.649 17.147 ( -1.140 -1.974 0.000) 2.279 18.946 ( 0.718 1.243 0.000) 1.435 18.947 ( 0.695 1.203 0.000) 1.389 19.202 ( 1.989 3.446 0.000) 3.979 19.334 ( -0.578 -1.001 0.000) 1.155 39.127 ( 0.239 0.413 0.000) 0.477 39.199 ( -0.365 -0.631 0.000) 0.729 63.078 ( -11.832 -20.493 0.000) 23.663 63.933 ( -24.919 -43.161 0.000) 49.838 ======================= Grid point 36 (18/60) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.561 ( 19.785 25.604 0.000) 32.357 2.926 ( 14.002 29.138 0.000) 32.328 2.953 ( 14.772 32.698 0.000) 35.880 3.356 ( 7.170 9.033 0.000) 11.533 4.062 ( 17.935 19.588 0.000) 26.559 4.528 ( 10.416 18.922 0.000) 21.600 4.618 ( 10.479 19.951 0.000) 22.536 4.919 ( 25.529 26.738 0.000) 36.969 5.874 ( 16.641 19.259 0.000) 25.452 5.879 ( 7.329 7.294 0.000) 10.340 5.981 ( 11.073 12.927 0.000) 17.021 6.170 ( 0.754 2.393 0.000) 2.509 6.213 ( 1.762 4.638 0.000) 4.961 6.443 ( -8.944 -7.158 0.000) 11.455 6.796 ( 1.273 6.696 0.000) 6.816 6.854 ( 1.453 5.975 0.000) 6.149 7.255 ( 7.567 7.915 0.000) 10.950 7.352 ( 13.385 16.696 0.000) 21.399 7.660 ( 2.973 -2.653 0.000) 3.985 7.726 ( -3.230 -3.553 0.000) 4.802 7.812 ( -13.064 -18.599 0.000) 22.728 8.058 ( 7.107 5.621 0.000) 9.061 11.572 ( -8.473 -13.318 0.000) 15.784 11.763 ( -17.610 -25.255 0.000) 30.789 12.201 ( -8.544 -8.916 0.000) 12.349 12.269 ( -9.476 -9.205 0.000) 13.211 12.570 ( -5.291 -8.953 0.000) 10.399 12.888 ( -11.901 -17.769 0.000) 21.386 14.454 ( 2.968 2.790 0.000) 4.073 14.479 ( 2.706 2.716 0.000) 3.834 16.025 ( 2.485 15.876 0.000) 16.069 16.481 ( 11.578 4.993 0.000) 12.609 16.627 ( -6.202 2.701 0.000) 6.764 17.100 ( 1.387 -8.098 0.000) 8.216 18.972 ( 0.660 1.634 0.000) 1.762 18.972 ( 0.700 1.587 0.000) 1.734 19.263 ( 1.978 2.138 0.000) 2.913 19.322 ( 0.126 -0.652 0.000) 0.664 39.146 ( 0.961 1.035 0.000) 1.413 39.189 ( -0.215 -0.386 0.000) 0.442 62.666 ( -13.586 -18.333 0.000) 22.818 63.140 ( -24.124 -32.275 0.000) 40.294 ======================= Grid point 37 (19/60) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.130 ( 19.647 21.395 0.000) 29.048 3.409 ( 9.378 28.378 0.000) 29.888 3.484 ( 10.168 31.787 0.000) 33.374 3.604 ( 9.062 12.652 0.000) 15.563 4.483 ( 14.049 10.551 0.000) 17.570 4.871 ( 8.751 16.089 0.000) 18.315 5.000 ( 9.428 22.435 0.000) 24.335 5.420 ( 12.446 7.103 0.000) 14.330 6.002 ( 3.444 0.423 0.000) 3.470 6.213 ( -0.043 0.241 0.000) 0.245 6.263 ( 9.950 7.760 0.000) 12.618 6.278 ( 13.247 10.136 0.000) 16.680 6.301 ( 0.832 6.094 0.000) 6.151 6.305 ( -3.004 6.630 0.000) 7.278 6.849 ( -2.541 4.801 0.000) 5.432 6.920 ( -0.662 6.067 0.000) 6.103 7.365 ( -1.324 1.836 0.000) 2.264 7.535 ( -4.844 -4.984 0.000) 6.950 7.574 ( 4.706 5.664 0.000) 7.364 7.762 ( 7.988 3.816 0.000) 8.853 7.906 ( 20.583 5.125 0.000) 21.212 8.183 ( 5.685 -1.533 0.000) 5.888 11.301 ( -12.230 -16.516 0.000) 20.551 11.345 ( -4.705 -9.860 0.000) 10.925 11.955 ( -10.215 -8.066 0.000) 13.016 11.995 ( -11.887 -8.779 0.000) 14.777 12.380 ( -5.943 -10.182 0.000) 11.789 12.512 ( -12.283 -16.756 0.000) 20.776 14.552 ( 3.793 5.012 0.000) 6.285 14.569 ( 3.426 4.610 0.000) 5.744 16.156 ( -2.965 12.195 0.000) 12.550 16.520 ( -9.053 2.443 0.000) 9.376 16.685 ( 10.788 -1.523 0.000) 10.895 17.036 ( 1.989 -10.657 0.000) 10.841 18.999 ( 0.363 2.009 0.000) 2.041 19.000 ( 0.439 1.940 0.000) 1.989 19.308 ( 1.516 0.811 0.000) 1.720 19.327 ( 1.204 -0.400 0.000) 1.268 39.175 ( 1.272 0.774 0.000) 1.489 39.184 ( -0.004 -0.263 0.000) 0.263 62.278 ( -12.590 -14.723 0.000) 19.372 62.502 ( -19.515 -22.047 0.000) 29.443 ======================= Grid point 38 (20/60) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.628 ( 16.765 16.424 0.000) 23.470 3.789 ( 3.660 26.232 0.000) 26.486 3.877 ( 11.833 8.865 0.000) 14.785 3.922 ( 1.136 34.028 0.000) 34.046 4.740 ( 7.918 3.774 0.000) 8.771 5.092 ( 4.466 3.808 0.000) 5.869 5.345 ( 4.553 22.023 0.000) 22.489 5.568 ( -0.438 10.598 0.000) 10.608 6.030 ( 1.385 -1.490 0.000) 2.035 6.187 ( -1.013 -0.462 0.000) 1.113 6.333 ( -4.822 5.375 0.000) 7.221 6.377 ( 0.777 5.053 0.000) 5.112 6.444 ( 5.661 3.228 0.000) 6.516 6.542 ( 9.486 4.236 0.000) 10.389 6.830 ( -2.347 3.285 0.000) 4.038 6.961 ( -0.404 5.346 0.000) 5.361 7.321 ( -5.284 1.738 0.000) 5.563 7.486 ( -2.697 3.993 0.000) 4.819 7.801 ( 14.942 5.911 0.000) 16.069 7.980 ( 10.683 2.965 0.000) 11.087 8.250 ( 7.407 -5.302 0.000) 9.109 8.281 ( 19.340 -0.396 0.000) 19.344 11.029 ( -5.646 -8.382 0.000) 10.106 11.220 ( -0.440 -6.951 0.000) 6.965 11.715 ( -9.295 -6.231 0.000) 11.191 11.715 ( -11.113 -7.264 0.000) 13.276 12.154 ( -11.061 -15.075 0.000) 18.697 12.178 ( -5.368 -10.735 0.000) 12.002 14.669 ( 2.685 7.080 0.000) 7.572 14.675 ( 2.403 6.461 0.000) 6.893 16.181 ( -4.765 7.337 0.000) 8.748 16.381 ( -8.539 0.594 0.000) 8.559 16.823 ( 8.441 -3.455 0.000) 9.121 16.965 ( 1.823 -10.036 0.000) 10.201 19.022 ( -0.125 2.268 0.000) 2.272 19.024 ( -0.023 2.175 0.000) 2.175 19.331 ( 1.182 -0.405 0.000) 1.249 19.352 ( 1.740 -0.437 0.000) 1.794 39.183 ( 0.159 -0.275 0.000) 0.318 39.200 ( 1.207 0.063 0.000) 1.209 61.966 ( -9.395 -10.387 0.000) 14.005 62.050 ( -13.344 -13.366 0.000) 18.886 ======================= Grid point 39 (21/60) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.993 ( 7.622 13.022 0.000) 15.089 4.042 ( 0.021 19.773 0.000) 19.773 4.125 ( 4.555 12.682 0.000) 13.475 4.198 ( -1.982 22.076 0.000) 22.165 4.832 ( 1.481 -0.138 0.000) 1.487 5.115 ( -0.280 -2.371 0.000) 2.387 5.563 ( -2.512 18.869 0.000) 19.035 5.676 ( -6.066 20.931 0.000) 21.792 6.044 ( 2.005 -0.903 0.000) 2.199 6.160 ( -1.168 -1.696 0.000) 2.059 6.256 ( -6.637 2.184 0.000) 6.987 6.419 ( -0.124 2.572 0.000) 2.575 6.530 ( 2.279 0.971 0.000) 2.477 6.706 ( 6.231 2.546 0.000) 6.731 6.856 ( 0.274 5.293 0.000) 5.300 7.037 ( 2.619 5.948 0.000) 6.499 7.236 ( -6.553 3.012 0.000) 7.212 7.434 ( -7.129 0.740 0.000) 7.168 8.112 ( 14.910 1.017 0.000) 14.944 8.140 ( 6.857 -0.569 0.000) 6.881 8.340 ( 9.047 -6.695 0.000) 11.255 8.527 ( 14.007 -7.805 0.000) 16.035 10.930 ( -0.623 -2.542 0.000) 2.618 11.184 ( 2.401 -4.680 0.000) 5.260 11.502 ( -6.731 -4.231 0.000) 7.950 11.537 ( -5.641 -3.413 0.000) 6.593 11.865 ( -6.452 -11.973 0.000) 13.601 12.006 ( -2.248 -10.006 0.000) 10.256 14.764 ( -0.292 7.401 0.000) 7.407 14.767 ( -0.265 7.997 0.000) 8.001 16.160 ( -3.855 4.170 0.000) 5.679 16.261 ( -5.301 -0.248 0.000) 5.306 16.904 ( 5.637 -4.272 0.000) 7.073 16.909 ( 2.275 -8.189 0.000) 8.499 19.038 ( -0.694 2.328 0.000) 2.429 19.040 ( -0.602 2.219 0.000) 2.299 19.344 ( 1.135 -0.961 0.000) 1.487 19.371 ( 1.426 -1.095 0.000) 1.798 39.184 ( 0.236 -0.351 0.000) 0.423 39.216 ( 0.961 -0.631 0.000) 1.150 61.765 ( -4.635 -5.954 0.000) 7.545 61.785 ( -6.537 -6.504 0.000) 9.222 ======================= Grid point 40 (22/60) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.107 ( -9.860 17.078 0.000) 19.720 4.164 ( -1.716 2.973 0.000) 3.432 4.242 ( -13.271 22.986 0.000) 26.542 4.279 ( 0.377 -0.654 0.000) 0.755 4.832 ( -0.029 0.051 0.000) 0.059 5.095 ( -0.931 1.612 0.000) 1.862 5.633 ( -8.780 15.207 0.000) 17.559 5.732 ( -11.696 20.258 0.000) 23.392 6.064 ( 0.546 -0.945 0.000) 1.092 6.135 ( 0.353 -0.611 0.000) 0.705 6.202 ( -1.626 2.816 0.000) 3.251 6.429 ( -0.770 1.334 0.000) 1.541 6.552 ( 0.433 -0.750 0.000) 0.866 6.770 ( 0.005 -0.009 0.000) 0.010 6.919 ( -2.346 4.063 0.000) 4.692 7.084 ( -3.788 6.561 0.000) 7.577 7.229 ( -1.414 2.449 0.000) 2.827 7.317 ( -1.457 2.523 0.000) 2.914 8.198 ( 2.117 -3.667 0.000) 4.234 8.254 ( 4.070 -7.049 0.000) 8.140 8.389 ( 5.418 -9.385 0.000) 10.837 8.605 ( 7.622 -13.202 0.000) 15.245 10.920 ( 0.449 -0.778 0.000) 0.899 11.187 ( 2.403 -4.162 0.000) 4.806 11.422 ( 0.085 -0.148 0.000) 0.170 11.470 ( -0.007 0.012 0.000) 0.014 11.742 ( 3.572 -6.187 0.000) 7.145 11.933 ( 4.040 -6.997 0.000) 8.080 14.800 ( -3.762 6.516 0.000) 7.524 14.806 ( -4.018 6.959 0.000) 8.035 16.146 ( -2.130 3.689 0.000) 4.260 16.212 ( -0.701 1.214 0.000) 1.401 16.887 ( 3.808 -6.596 0.000) 7.616 16.931 ( 3.092 -5.356 0.000) 6.184 19.044 ( -1.243 2.153 0.000) 2.486 19.046 ( -1.172 2.030 0.000) 2.344 19.349 ( 0.778 -1.348 0.000) 1.556 19.378 ( 0.913 -1.581 0.000) 1.825 39.184 ( 0.233 -0.404 0.000) 0.466 39.221 ( 0.604 -1.047 0.000) 1.209 61.697 ( 0.701 -1.214 0.000) 1.402 61.698 ( 1.228 -2.127 0.000) 2.456 ======================= Grid point 53 (23/60) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.066 ( 14.719 25.495 0.000) 29.439 3.484 ( 15.659 27.123 0.000) 31.319 3.513 ( 10.148 17.577 0.000) 20.296 3.649 ( 15.422 26.711 0.000) 30.843 4.404 ( 8.729 15.119 0.000) 17.458 4.872 ( 8.332 14.432 0.000) 16.665 5.036 ( 12.840 22.239 0.000) 25.680 5.336 ( 9.306 16.118 0.000) 18.612 5.973 ( 1.622 2.809 0.000) 3.244 6.210 ( 8.534 14.781 0.000) 17.067 6.215 ( 0.330 0.571 0.000) 0.659 6.215 ( 6.057 10.490 0.000) 12.113 6.319 ( 3.208 5.557 0.000) 6.416 6.381 ( 1.426 2.469 0.000) 2.851 6.905 ( 1.733 3.002 0.000) 3.466 6.959 ( 2.390 4.139 0.000) 4.780 7.381 ( 2.376 4.115 0.000) 4.751 7.546 ( -3.815 -6.608 0.000) 7.630 7.616 ( 0.317 0.548 0.000) 0.633 7.690 ( 9.072 15.713 0.000) 18.144 7.717 ( 1.953 3.383 0.000) 3.907 8.120 ( 0.478 0.827 0.000) 0.955 11.324 ( -10.905 -18.887 0.000) 21.809 11.335 ( -6.041 -10.464 0.000) 12.083 12.007 ( -6.231 -10.793 0.000) 12.462 12.059 ( -7.000 -12.125 0.000) 14.001 12.377 ( -6.123 -10.605 0.000) 12.246 12.532 ( -10.625 -18.402 0.000) 21.249 14.542 ( 3.526 6.106 0.000) 7.051 14.561 ( 3.198 5.539 0.000) 6.396 16.292 ( 5.930 10.272 0.000) 11.861 16.537 ( 1.051 1.820 0.000) 2.101 16.648 ( -0.657 -1.138 0.000) 1.314 16.929 ( -4.919 -8.520 0.000) 9.838 19.006 ( 1.057 1.830 0.000) 2.114 19.007 ( 1.078 1.867 0.000) 2.156 19.299 ( 0.862 1.493 0.000) 1.724 19.314 ( -0.103 -0.179 0.000) 0.207 39.167 ( 0.628 1.088 0.000) 1.257 39.183 ( -0.146 -0.253 0.000) 0.292 62.314 ( -9.956 -17.244 0.000) 19.912 62.561 ( -15.224 -26.368 0.000) 30.447 ======================= Grid point 54 (24/60) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.541 ( 14.415 20.252 0.000) 24.858 3.795 ( 9.204 11.575 0.000) 14.788 3.966 ( 8.899 27.693 0.000) 29.088 4.206 ( 9.447 36.070 0.000) 37.287 4.647 ( 7.521 5.976 0.000) 9.606 5.033 ( 3.101 -0.740 0.000) 3.188 5.458 ( 9.454 23.457 0.000) 25.291 5.624 ( 8.089 15.722 0.000) 17.681 6.005 ( 0.773 0.081 0.000) 0.777 6.195 ( -1.012 -1.314 0.000) 1.659 6.390 ( 5.423 5.984 0.000) 8.076 6.409 ( 1.267 4.438 0.000) 4.616 6.451 ( 7.317 7.310 0.000) 10.343 6.469 ( -1.108 8.032 0.000) 8.108 6.905 ( -2.457 1.445 0.000) 2.850 7.006 ( -0.144 2.414 0.000) 2.419 7.416 ( -1.877 3.475 0.000) 3.949 7.543 ( 1.333 4.642 0.000) 4.829 7.681 ( 5.259 5.426 0.000) 7.556 7.852 ( 7.507 4.796 0.000) 8.908 7.985 ( 13.884 2.578 0.000) 14.121 8.106 ( 1.782 -5.905 0.000) 6.168 11.038 ( -6.006 -9.928 0.000) 11.603 11.173 ( -2.606 -7.263 0.000) 7.716 11.790 ( -7.603 -8.618 0.000) 11.492 11.807 ( -9.125 -10.369 0.000) 13.813 12.161 ( -6.131 -12.062 0.000) 13.531 12.176 ( -10.428 -17.308 0.000) 20.206 14.683 ( 4.403 8.165 0.000) 9.277 14.688 ( 4.013 7.422 0.000) 8.437 16.373 ( -7.260 9.553 0.000) 11.999 16.558 ( -9.877 1.322 0.000) 9.965 16.618 ( 10.255 -4.779 0.000) 11.314 16.806 ( 2.865 -12.347 0.000) 12.675 19.042 ( 0.675 2.325 0.000) 2.421 19.043 ( 0.626 2.411 0.000) 2.491 19.312 ( 0.352 -0.382 0.000) 0.519 19.323 ( 1.062 -0.069 0.000) 1.065 39.179 ( -0.018 -0.265 0.000) 0.265 39.186 ( 0.665 0.314 0.000) 0.735 62.006 ( -8.603 -12.723 0.000) 15.359 62.119 ( -11.897 -16.854 0.000) 20.630 ======================= Grid point 55 (25/60) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.936 ( 11.446 14.848 0.000) 18.748 4.055 ( 9.019 9.322 0.000) 12.971 4.304 ( -0.292 25.075 0.000) 25.077 4.590 ( -5.402 29.931 0.000) 30.415 4.780 ( 4.846 0.487 0.000) 4.870 5.066 ( 5.369 0.133 0.000) 5.371 5.780 ( 1.737 21.427 0.000) 21.498 5.904 ( 3.315 18.567 0.000) 18.861 6.010 ( 0.881 -0.362 0.000) 0.952 6.164 ( -1.012 -1.351 0.000) 1.688 6.437 ( -4.725 4.432 0.000) 6.478 6.462 ( -5.029 5.394 0.000) 7.375 6.518 ( 2.761 4.643 0.000) 5.402 6.620 ( 7.060 3.927 0.000) 8.079 6.909 ( -0.197 5.016 0.000) 5.020 7.035 ( 1.725 2.791 0.000) 3.281 7.387 ( -6.023 4.131 0.000) 7.303 7.564 ( -5.240 2.717 0.000) 5.902 7.878 ( 12.143 1.472 0.000) 12.232 8.010 ( 7.391 0.048 0.000) 7.391 8.112 ( 7.823 -8.346 0.000) 11.439 8.195 ( 13.889 -8.345 0.000) 16.203 10.921 ( -1.190 -2.457 0.000) 2.730 11.108 ( 1.201 -3.941 0.000) 4.120 11.571 ( -7.642 -7.370 0.000) 10.616 11.598 ( -6.381 -5.668 0.000) 8.535 11.853 ( -8.116 -15.463 0.000) 17.463 11.945 ( -4.262 -12.906 0.000) 13.592 14.827 ( 2.482 8.650 0.000) 8.999 14.834 ( 2.668 9.290 0.000) 9.666 16.307 ( -7.736 5.367 0.000) 9.415 16.387 ( -9.587 -0.052 0.000) 9.587 16.736 ( 8.532 -5.066 0.000) 9.923 16.761 ( 4.271 -10.399 0.000) 11.242 19.072 ( -0.092 2.722 0.000) 2.724 19.073 ( -0.193 2.861 0.000) 2.868 19.315 ( 0.834 -1.157 0.000) 1.427 19.336 ( 1.193 -1.210 0.000) 1.699 39.177 ( 0.108 -0.349 0.000) 0.366 39.196 ( 0.654 -0.491 0.000) 0.818 61.783 ( -5.494 -8.137 0.000) 9.819 61.828 ( -7.338 -9.211 0.000) 11.777 ======================= Grid point 56 (26/60) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.198 ( 4.349 9.136 0.000) 10.119 4.257 ( 4.665 5.696 0.000) 7.363 4.433 ( -7.766 16.615 0.000) 18.340 4.624 ( -9.108 10.838 0.000) 14.156 4.838 ( 0.748 2.070 0.000) 2.201 5.215 ( -2.775 17.544 0.000) 17.762 5.932 ( -6.154 17.947 0.000) 18.973 5.999 ( -0.445 3.400 0.000) 3.429 6.057 ( -1.432 0.348 0.000) 1.474 6.198 ( 1.215 11.968 0.000) 12.030 6.339 ( -12.619 9.194 0.000) 15.613 6.449 ( -0.899 0.587 0.000) 1.074 6.567 ( -0.699 3.073 0.000) 3.152 6.749 ( 3.371 1.472 0.000) 3.679 6.986 ( 0.835 7.545 0.000) 7.591 7.131 ( 3.759 4.006 0.000) 5.494 7.313 ( -5.189 4.141 0.000) 6.639 7.431 ( -9.197 -0.795 0.000) 9.231 8.056 ( 10.203 -6.746 0.000) 12.232 8.099 ( 5.061 -3.611 0.000) 6.217 8.169 ( 8.182 -10.275 0.000) 13.134 8.291 ( 11.565 -15.808 0.000) 19.587 10.919 ( 0.199 1.553 0.000) 1.566 11.117 ( 2.114 -1.696 0.000) 2.710 11.427 ( -2.569 -3.394 0.000) 4.257 11.480 ( -2.393 -2.441 0.000) 3.418 11.631 ( -0.969 -11.669 0.000) 11.710 11.792 ( 1.374 -11.622 0.000) 11.703 14.922 ( -1.531 8.121 0.000) 8.264 14.934 ( -1.605 8.495 0.000) 8.645 16.244 ( -4.844 4.669 0.000) 6.728 16.265 ( -4.533 0.919 0.000) 4.625 16.741 ( 4.455 -8.763 0.000) 9.830 16.800 ( 5.499 -6.253 0.000) 8.327 19.090 ( -1.054 2.775 0.000) 2.969 19.090 ( -1.168 2.953 0.000) 3.176 19.317 ( 1.071 -1.740 0.000) 2.043 19.341 ( 1.281 -1.988 0.000) 2.365 39.176 ( 0.205 -0.409 0.000) 0.458 39.199 ( 0.649 -0.977 0.000) 1.173 61.666 ( -1.085 -4.131 0.000) 4.271 61.686 ( -2.059 -3.636 0.000) 4.178 ======================= Grid point 70 (27/60) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.911 ( 9.944 17.223 0.000) 19.887 4.024 ( 6.724 11.646 0.000) 13.447 4.461 ( 12.610 21.841 0.000) 25.220 4.714 ( 0.711 1.232 0.000) 1.422 4.887 ( 18.364 31.808 0.000) 36.728 4.928 ( -4.119 -7.134 0.000) 8.238 5.878 ( 10.574 18.315 0.000) 21.148 5.953 ( 8.605 14.905 0.000) 17.211 6.006 ( -0.035 -0.060 0.000) 0.069 6.167 ( -0.505 -0.875 0.000) 1.010 6.467 ( 0.815 1.412 0.000) 1.630 6.521 ( 4.355 7.542 0.000) 8.709 6.570 ( 2.940 5.093 0.000) 5.880 6.597 ( 2.985 5.170 0.000) 5.970 6.941 ( 1.725 2.988 0.000) 3.450 7.036 ( 0.872 1.511 0.000) 1.744 7.475 ( 0.825 1.429 0.000) 1.650 7.630 ( 1.040 1.801 0.000) 2.080 7.782 ( 2.603 4.508 0.000) 5.206 7.935 ( 2.036 3.526 0.000) 4.072 7.983 ( -2.980 -5.162 0.000) 5.961 8.001 ( -0.451 -0.781 0.000) 0.902 10.919 ( -1.323 -2.291 0.000) 2.645 11.077 ( -1.305 -2.260 0.000) 2.610 11.602 ( -5.774 -10.000 0.000) 11.547 11.627 ( -4.471 -7.744 0.000) 8.943 11.844 ( -9.375 -16.239 0.000) 18.751 11.915 ( -7.368 -12.761 0.000) 14.736 14.848 ( 4.856 8.411 0.000) 9.713 14.856 ( 5.196 9.000 0.000) 10.392 16.481 ( -1.595 -2.763 0.000) 3.191 16.557 ( 1.865 3.230 0.000) 3.730 16.568 ( -4.911 -8.507 0.000) 9.823 16.574 ( -1.467 -2.541 0.000) 2.934 19.088 ( 1.331 2.305 0.000) 2.661 19.091 ( 1.379 2.388 0.000) 2.757 19.301 ( -0.419 -0.725 0.000) 0.838 19.317 ( -0.309 -0.535 0.000) 0.618 39.174 ( -0.136 -0.235 0.000) 0.271 39.187 ( -0.056 -0.097 0.000) 0.112 61.790 ( -5.306 -9.190 0.000) 10.612 61.846 ( -6.308 -10.925 0.000) 12.616 ======================= Grid point 71 (28/60) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.205 ( 7.112 12.460 0.000) 14.347 4.240 ( 6.017 9.437 0.000) 11.192 4.656 ( -5.357 4.092 0.000) 6.741 4.762 ( -6.169 -5.634 0.000) 8.354 4.839 ( 7.048 11.422 0.000) 13.422 5.443 ( 8.385 30.708 0.000) 31.832 6.002 ( -0.277 0.059 0.000) 0.284 6.069 ( -0.806 -1.827 0.000) 1.996 6.146 ( 1.486 15.185 0.000) 15.258 6.251 ( 3.604 8.610 0.000) 9.334 6.465 ( -1.452 -0.375 0.000) 1.500 6.623 ( -0.517 5.600 0.000) 5.624 6.681 ( -5.263 15.955 0.000) 16.801 6.692 ( 5.736 3.168 0.000) 6.552 7.037 ( 2.632 8.191 0.000) 8.603 7.096 ( 3.950 3.935 0.000) 5.576 7.442 ( -5.696 0.685 0.000) 5.737 7.559 ( -6.919 -3.763 0.000) 7.876 7.846 ( 5.005 -4.706 0.000) 6.870 7.951 ( 4.809 -5.997 0.000) 7.687 7.970 ( 5.790 -13.819 0.000) 14.983 7.989 ( 3.746 -2.936 0.000) 4.759 10.935 ( 1.439 3.764 0.000) 4.030 11.085 ( 1.905 1.904 0.000) 2.693 11.437 ( -3.856 -5.921 0.000) 7.066 11.499 ( -3.450 -4.175 0.000) 5.416 11.557 ( -5.851 -14.461 0.000) 15.600 11.681 ( -3.857 -13.818 0.000) 14.346 14.996 ( 2.354 7.997 0.000) 8.336 15.011 ( 2.396 8.223 0.000) 8.565 16.382 ( -8.184 -0.359 0.000) 8.192 16.392 ( -6.700 3.492 0.000) 7.555 16.574 ( 4.673 -8.275 0.000) 9.503 16.636 ( 6.292 -4.979 0.000) 8.024 19.128 ( 0.208 2.913 0.000) 2.920 19.132 ( 0.157 3.105 0.000) 3.109 19.286 ( 0.218 -1.803 0.000) 1.816 19.304 ( 0.333 -1.988 0.000) 2.016 39.170 ( 0.007 -0.299 0.000) 0.299 39.184 ( 0.141 -0.628 0.000) 0.643 61.652 ( -2.563 -5.115 0.000) 5.721 61.689 ( -3.117 -5.133 0.000) 6.005 ======================= Grid point 72 (29/60) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.350 ( -3.551 6.151 0.000) 7.103 4.362 ( -2.757 4.775 0.000) 5.513 4.601 ( -0.854 1.479 0.000) 1.707 4.658 ( 1.528 -2.647 0.000) 3.056 4.963 ( -5.094 8.824 0.000) 10.189 5.692 ( -13.929 24.125 0.000) 27.857 6.007 ( 0.468 -0.811 0.000) 0.936 6.027 ( 0.514 -0.891 0.000) 1.028 6.231 ( -6.718 11.635 0.000) 13.435 6.331 ( -1.942 3.363 0.000) 3.883 6.439 ( 0.454 -0.787 0.000) 0.908 6.644 ( -2.513 4.352 0.000) 5.025 6.718 ( -12.418 21.509 0.000) 24.837 6.759 ( 0.290 -0.503 0.000) 0.581 7.128 ( -3.609 6.250 0.000) 7.217 7.193 ( -1.197 2.073 0.000) 2.394 7.383 ( -1.309 2.267 0.000) 2.618 7.420 ( -0.230 0.399 0.000) 0.460 7.864 ( 6.728 -11.653 0.000) 13.456 7.948 ( 10.053 -17.412 0.000) 20.105 7.970 ( 4.931 -8.542 0.000) 9.863 8.005 ( 3.258 -5.643 0.000) 6.516 10.985 ( -2.723 4.717 0.000) 5.446 11.129 ( -1.607 2.783 0.000) 3.214 11.372 ( 1.221 -2.114 0.000) 2.441 11.418 ( 5.508 -9.541 0.000) 11.017 11.442 ( 0.792 -1.372 0.000) 1.585 11.567 ( 6.105 -10.574 0.000) 12.210 15.059 ( -3.079 5.333 0.000) 6.158 15.076 ( -3.108 5.383 0.000) 6.216 16.307 ( -2.002 3.468 0.000) 4.005 16.349 ( -3.513 6.085 0.000) 7.027 16.572 ( 4.737 -8.204 0.000) 9.474 16.664 ( 4.256 -7.372 0.000) 8.513 19.145 ( -1.600 2.770 0.000) 3.199 19.150 ( -1.732 3.001 0.000) 3.465 19.278 ( 1.258 -2.178 0.000) 2.515 19.296 ( 1.430 -2.477 0.000) 2.860 39.169 ( 0.158 -0.274 0.000) 0.316 39.182 ( 0.411 -0.712 0.000) 0.822 61.605 ( 1.202 -2.081 0.000) 2.403 61.637 ( 0.865 -1.497 0.000) 1.729 ======================= Grid point 88 (30/60) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.418 ( 5.157 8.932 0.000) 10.314 4.419 ( 4.851 8.401 0.000) 9.701 4.598 ( -3.301 -5.718 0.000) 6.603 4.617 ( -4.464 -7.732 0.000) 8.929 5.064 ( 3.996 6.922 0.000) 7.992 5.942 ( 8.615 14.921 0.000) 17.230 6.014 ( 1.413 2.448 0.000) 2.827 6.023 ( -1.138 -1.971 0.000) 2.276 6.352 ( 3.130 5.420 0.000) 6.259 6.363 ( 2.016 3.493 0.000) 4.033 6.433 ( -1.518 -2.630 0.000) 3.037 6.708 ( 1.416 2.452 0.000) 2.832 6.737 ( 0.768 1.330 0.000) 1.536 6.981 ( 6.292 10.897 0.000) 12.583 7.195 ( 3.782 6.551 0.000) 7.565 7.215 ( 4.385 7.595 0.000) 8.770 7.397 ( -2.905 -5.032 0.000) 5.811 7.435 ( -3.890 -6.738 0.000) 7.780 7.722 ( -4.771 -8.264 0.000) 9.542 7.723 ( -3.667 -6.352 0.000) 7.335 7.888 ( -0.357 -0.618 0.000) 0.714 7.927 ( -1.591 -2.755 0.000) 3.182 11.055 ( 4.464 7.732 0.000) 8.929 11.181 ( 4.154 7.195 0.000) 8.308 11.299 ( -6.463 -11.195 0.000) 12.927 11.354 ( -1.336 -2.315 0.000) 2.673 11.423 ( -6.520 -11.294 0.000) 13.041 11.442 ( -0.979 -1.696 0.000) 1.959 15.114 ( 1.967 3.407 0.000) 3.934 15.130 ( 1.935 3.352 0.000) 3.871 16.378 ( 0.061 0.105 0.000) 0.121 16.450 ( 1.370 2.373 0.000) 2.740 16.453 ( -2.083 -3.607 0.000) 4.165 16.551 ( -1.892 -3.277 0.000) 3.784 19.182 ( 1.395 2.416 0.000) 2.790 19.190 ( 1.476 2.557 0.000) 2.953 19.247 ( -1.126 -1.951 0.000) 2.252 19.261 ( -1.286 -2.227 0.000) 2.571 39.166 ( -0.068 -0.118 0.000) 0.137 39.174 ( -0.162 -0.280 0.000) 0.323 61.585 ( -1.002 -1.735 0.000) 2.003 61.623 ( -0.934 -1.617 0.000) 1.867 ======================= Grid point 271 (31/60) ======================= 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 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 0.000 0.000 13.375) 13.375 0.297 ( -0.000 0.000 13.375) 13.375 0.524 ( 0.000 0.000 -8.175) 8.175 0.524 ( -0.000 0.000 -8.175) 8.175 1.537 ( -0.000 -0.000 73.982) 73.982 2.998 ( 0.000 -0.000 -66.926) 66.926 3.506 ( 0.000 -0.000 2.569) 2.569 3.506 ( 0.000 -0.000 2.569) 2.569 3.563 ( -0.000 0.000 -2.457) 2.457 3.563 ( 0.000 0.000 -2.457) 2.457 6.083 ( 0.000 0.000 54.029) 54.029 6.140 ( -0.000 0.000 0.354) 0.354 6.140 ( -0.000 0.000 0.354) 0.354 6.147 ( -0.000 0.000 -0.338) 0.338 6.147 ( 0.000 0.000 -0.338) 0.338 6.543 ( -0.000 0.000 0.408) 0.408 6.543 ( 0.000 -0.000 0.408) 0.408 6.552 ( -0.000 0.000 -0.413) 0.413 6.552 ( 0.000 -0.000 -0.413) 0.413 7.100 ( 0.000 -0.000 -41.284) 41.284 10.024 ( 0.000 0.000 19.052) 19.052 10.382 ( 0.000 0.000 -13.435) 13.435 12.767 ( 0.000 0.000 0.020) 0.020 12.767 ( 0.000 -0.000 0.020) 0.020 12.768 ( 0.000 -0.000 -0.021) 0.021 12.768 ( 0.000 -0.000 -0.021) 0.021 14.151 ( 0.000 -0.000 0.526) 0.526 14.164 ( 0.000 0.000 -0.542) 0.542 14.445 ( -0.000 -0.000 0.073) 0.073 14.445 ( -0.000 0.000 0.073) 0.073 14.447 ( 0.000 0.000 -0.072) 0.072 14.447 ( -0.000 0.000 -0.072) 0.072 16.932 ( 0.000 -0.000 0.878) 0.878 16.951 ( -0.000 0.000 -0.868) 0.868 18.899 ( 0.000 0.000 0.069) 0.069 18.899 ( 0.000 0.000 0.069) 0.069 18.900 ( -0.000 0.000 -0.069) 0.069 18.900 ( 0.000 0.000 -0.069) 0.069 39.244 ( 0.000 -0.000 0.137) 0.137 39.247 ( 0.000 -0.000 -0.137) 0.137 66.783 ( -0.000 0.000 0.170) 0.170 66.787 ( -0.000 0.000 -0.170) 0.170 ======================= Grid point 272 (32/60) ======================= q-point: ( 0.06 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 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 26.103 15.070 5.366) 30.615 0.834 ( 22.159 12.793 -4.989) 26.069 1.053 ( 31.805 18.363 16.381) 40.213 1.237 ( 42.973 24.810 -5.645) 49.941 1.723 ( 23.315 13.461 52.399) 58.911 2.873 ( -4.377 -2.527 -47.699) 47.966 3.558 ( 4.646 2.682 2.538) 5.935 3.614 ( 4.585 2.647 -2.430) 5.825 3.805 ( 19.934 11.509 -1.029) 23.041 3.856 ( 24.528 14.161 -11.068) 30.409 6.058 ( -1.657 -0.956 50.798) 50.834 6.134 ( -0.347 -0.200 0.628) 0.745 6.149 ( 0.004 0.003 -0.649) 0.649 6.252 ( 7.935 4.581 3.486) 9.804 6.408 ( 11.100 6.409 -13.465) 18.590 6.553 ( 1.018 0.588 0.842) 1.446 6.572 ( 1.580 0.912 -0.809) 1.996 6.763 ( 17.393 10.042 -0.140) 20.084 6.778 ( 19.447 11.228 -8.661) 24.068 7.042 ( -3.307 -1.909 -36.998) 37.195 9.348 ( -37.673 -21.751 44.249) 62.051 9.947 ( -31.481 -18.175 -17.807) 40.478 12.738 ( -2.629 -1.518 0.212) 3.043 12.743 ( -2.269 -1.310 -0.210) 2.629 12.860 ( 2.756 1.591 0.292) 3.195 12.906 ( -1.998 -1.153 -5.424) 5.894 14.162 ( -15.692 -9.060 3.819) 18.518 14.202 ( -18.592 -10.734 -0.764) 21.482 14.440 ( -0.357 -0.206 0.105) 0.425 14.443 ( -0.296 -0.171 -0.107) 0.358 14.526 ( 27.645 15.961 3.078) 32.070 14.612 ( 27.033 15.607 -5.323) 31.666 16.862 ( -5.868 -3.388 0.948) 6.842 16.920 ( 1.180 0.681 -5.663) 5.825 18.902 ( 0.333 0.192 0.063) 0.390 18.904 ( 0.321 0.186 -0.063) 0.377 18.973 ( 5.491 3.170 2.181) 6.705 19.084 ( 9.871 5.699 -10.893) 15.766 39.212 ( -2.378 -1.373 0.101) 2.748 39.219 ( -1.663 -0.960 -0.761) 2.066 65.635 ( -65.600 -37.874 62.109) 97.956 66.288 ( -39.550 -22.834 -13.395) 47.593 ======================= Grid point 273 (33/60) ======================= q-point: ( 0.12 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 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 26.999 15.588 2.624) 31.286 1.386 ( 25.454 14.696 -2.721) 29.518 1.524 ( 17.741 10.243 35.921) 41.352 2.118 ( 30.647 17.694 -18.771) 40.059 2.627 ( 48.191 27.823 11.624) 56.848 2.979 ( 16.945 9.783 -18.563) 26.971 3.716 ( 9.243 5.336 2.433) 10.946 3.770 ( 9.104 5.256 -2.338) 10.770 4.380 ( 29.135 16.821 -0.227) 33.642 4.474 ( 28.620 16.524 -13.100) 35.549 6.029 ( -0.441 -0.255 41.902) 41.905 6.128 ( -0.170 -0.098 0.786) 0.810 6.146 ( -0.204 -0.118 -0.857) 0.889 6.474 ( 11.401 6.582 4.910) 14.050 6.588 ( 1.999 1.154 1.355) 2.677 6.618 ( 2.370 1.368 -1.270) 3.017 6.619 ( 9.308 5.374 -9.738) 14.503 6.821 ( -7.891 -4.556 -28.573) 29.991 7.224 ( 21.239 12.262 0.766) 24.537 7.316 ( 17.864 10.314 -11.524) 23.628 8.659 ( -24.160 -13.949 34.522) 44.385 9.196 ( -32.656 -18.854 -17.407) 41.532 12.637 ( -18.094 -10.446 6.902) 22.003 12.645 ( -5.626 -3.248 0.660) 6.530 12.660 ( -5.146 -2.971 -0.658) 5.979 12.799 ( -8.835 -5.101 -7.819) 12.854 13.639 ( -26.785 -15.464 6.578) 31.621 13.768 ( -18.071 -10.433 -5.244) 21.515 14.433 ( -0.142 -0.082 0.182) 0.245 14.437 ( -0.055 -0.032 -0.184) 0.195 15.143 ( 22.807 13.168 7.726) 27.446 15.294 ( 30.071 17.361 -5.807) 35.205 16.765 ( -1.835 -1.059 8.572) 8.830 17.001 ( 5.059 2.921 -12.853) 14.118 18.913 ( 0.617 0.356 0.047) 0.714 18.914 ( 0.600 0.347 -0.047) 0.695 19.099 ( 5.116 2.954 3.774) 7.011 19.234 ( 3.827 2.210 -9.261) 10.262 39.160 ( -1.782 -1.029 0.663) 2.162 39.189 ( -0.903 -0.521 -2.222) 2.454 64.448 ( -41.206 -23.790 51.209) 69.902 65.244 ( -48.621 -28.071 -24.156) 61.119 ======================= Grid point 274 (34/60) ======================= q-point: ( 0.19 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 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 25.725 14.852 1.509) 29.743 1.959 ( 24.933 14.395 -1.605) 28.834 1.988 ( 23.174 13.379 26.132) 37.402 2.599 ( 16.218 9.364 -30.951) 36.176 3.613 ( 33.625 19.413 12.551) 40.805 3.719 ( 46.725 26.977 -0.216) 53.954 3.971 ( 13.127 7.579 2.241) 15.322 4.021 ( 12.909 7.453 -2.171) 15.064 5.050 ( 28.635 16.532 -2.642) 33.170 5.095 ( 25.409 14.670 -10.006) 30.999 6.062 ( 3.791 2.188 28.064) 28.403 6.128 ( 0.190 0.110 0.504) 0.550 6.140 ( -0.316 -0.183 -0.576) 0.682 6.563 ( -7.651 -4.417 -17.322) 19.444 6.639 ( 2.407 1.389 1.583) 3.198 6.674 ( 2.488 1.436 -1.495) 3.238 6.824 ( 15.213 8.783 -0.996) 17.595 6.884 ( 12.242 7.068 -5.012) 14.998 7.637 ( 10.694 6.174 -1.020) 12.390 7.659 ( 16.370 9.451 -1.846) 18.993 8.195 ( -17.561 -10.139 18.419) 27.395 8.510 ( -27.623 -15.948 -11.109) 33.776 12.188 ( -20.126 -11.620 9.274) 25.022 12.446 ( -21.828 -12.603 -15.251) 29.460 12.482 ( -8.837 -5.102 1.045) 10.257 12.505 ( -8.597 -4.963 -1.051) 9.982 13.121 ( -17.595 -10.159 14.762) 25.114 13.372 ( -17.106 -9.876 -9.134) 21.762 14.439 ( 0.771 0.445 0.274) 0.932 14.445 ( 0.857 0.495 -0.269) 1.025 15.567 ( 15.139 8.741 11.382) 20.860 15.850 ( 18.229 10.525 -14.757) 25.707 16.783 ( 3.003 1.734 16.835) 17.189 17.110 ( 3.957 2.284 -13.161) 13.931 18.930 ( 0.806 0.465 0.035) 0.931 18.930 ( 0.803 0.463 -0.035) 0.928 19.198 ( 3.642 2.103 3.094) 5.221 19.287 ( 1.418 0.819 -5.009) 5.270 39.139 ( -0.145 -0.083 1.179) 1.191 39.177 ( -0.265 -0.153 -2.279) 2.300 63.648 ( -31.266 -18.052 28.669) 46.102 64.192 ( -43.427 -25.072 -20.211) 54.065 ======================= Grid point 275 (35/60) ======================= q-point: ( 0.25 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 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( 23.302 13.454 0.945) 26.924 2.503 ( 22.900 13.221 -1.003) 26.462 2.545 ( 25.395 14.662 16.918) 33.854 2.972 ( 17.341 10.012 -22.758) 30.313 4.296 ( 15.275 8.819 1.979) 17.749 4.306 ( 25.661 14.815 23.748) 37.973 4.341 ( 15.008 8.665 -1.942) 17.439 4.680 ( 36.319 20.969 -10.624) 43.262 5.600 ( 19.677 11.361 -7.136) 23.815 5.622 ( 20.619 11.904 -7.980) 25.110 6.131 ( -0.265 -0.153 0.300) 0.429 6.138 ( 0.415 0.240 -0.350) 0.594 6.205 ( 8.452 4.880 14.666) 17.617 6.417 ( -3.207 -1.852 -5.290) 6.458 6.692 ( 2.189 1.264 1.532) 2.956 6.726 ( 2.048 1.182 -1.462) 2.780 7.189 ( 13.778 7.955 -0.743) 15.927 7.216 ( 17.016 9.824 -2.676) 19.830 7.808 ( 3.639 2.101 4.816) 6.392 7.821 ( -7.818 -4.514 3.968) 9.861 7.966 ( -11.154 -6.440 -0.715) 12.900 8.014 ( 2.091 1.207 -4.614) 5.207 11.771 ( -16.167 -9.334 5.045) 19.338 11.915 ( -22.885 -13.212 -8.105) 27.640 12.250 ( -11.415 -6.590 1.053) 13.223 12.274 ( -11.650 -6.726 -1.064) 13.495 12.800 ( -12.235 -7.064 9.957) 17.284 12.991 ( -16.560 -9.561 -7.414) 20.509 14.470 ( 1.924 1.111 0.348) 2.249 14.478 ( 1.973 1.139 -0.338) 2.303 15.842 ( 9.455 5.459 10.517) 15.159 16.128 ( 7.250 4.186 -16.597) 18.589 16.875 ( 4.472 2.582 16.988) 17.756 17.166 ( 0.887 0.512 -10.514) 10.563 18.949 ( 0.874 0.504 0.045) 1.010 18.950 ( 0.893 0.515 -0.045) 1.032 19.268 ( 2.661 1.536 1.727) 3.525 19.313 ( 1.038 0.599 -2.242) 2.542 39.150 ( 0.995 0.574 0.931) 1.479 39.176 ( 0.208 0.120 -1.436) 1.456 63.001 ( -26.112 -15.076 14.483) 33.449 63.302 ( -35.128 -20.281 -12.228) 42.365 ======================= Grid point 276 (36/60) ======================= q-point: ( 0.31 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 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.968 ( 19.585 11.307 0.689) 22.625 2.984 ( 19.429 11.217 -0.720) 22.446 3.110 ( 24.101 13.915 10.975) 29.915 3.379 ( 18.319 10.577 -13.552) 25.122 4.644 ( 14.993 8.656 1.685) 17.395 4.682 ( 14.720 8.499 -1.688) 17.081 4.742 ( 13.271 7.662 23.427) 27.994 5.246 ( 11.814 6.821 -21.708) 25.639 5.971 ( 12.888 7.441 -5.133) 15.742 5.985 ( 11.851 6.842 -5.886) 14.897 6.123 ( -0.305 -0.176 1.153) 1.205 6.150 ( 0.533 0.308 -1.198) 1.347 6.418 ( 9.805 5.661 8.111) 13.928 6.472 ( 7.627 4.404 4.505) 9.892 6.735 ( 1.528 0.882 1.348) 2.220 6.765 ( 1.314 0.759 -1.268) 1.978 7.342 ( -2.204 -1.273 1.893) 3.172 7.419 ( -1.783 -1.029 -5.616) 5.981 7.737 ( 5.349 3.088 8.349) 10.385 7.842 ( 9.512 5.492 0.768) 11.010 8.028 ( 13.037 7.527 2.692) 15.293 8.176 ( 6.603 3.813 -8.213) 11.207 11.467 ( -16.140 -9.318 -0.038) 18.637 11.469 ( -10.505 -6.065 -0.257) 12.133 11.979 ( -12.256 -7.076 0.595) 14.164 11.992 ( -12.907 -7.452 -0.600) 14.916 12.537 ( -11.238 -6.488 4.091) 13.606 12.625 ( -15.692 -9.060 -3.766) 18.506 14.523 ( 2.651 1.531 0.356) 3.082 14.531 ( 2.619 1.512 -0.351) 3.045 16.003 ( 4.982 2.877 8.072) 9.913 16.217 ( 1.313 0.758 -11.631) 11.730 16.962 ( 3.028 1.748 10.724) 11.280 17.154 ( -1.692 -0.977 -7.033) 7.299 18.968 ( 0.818 0.472 0.066) 0.947 18.970 ( 0.841 0.485 -0.066) 0.973 19.320 ( 1.924 1.111 0.771) 2.352 19.339 ( 1.285 0.742 -0.874) 1.721 39.177 ( 1.337 0.772 0.205) 1.558 39.184 ( 0.450 0.260 -0.390) 0.650 62.469 ( -20.777 -11.996 6.423) 24.837 62.608 ( -26.217 -15.137 -5.869) 30.837 ======================= Grid point 277 (37/60) ======================= q-point: ( 0.38 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 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.355 ( 14.354 8.287 0.611) 16.585 3.369 ( 14.318 8.266 -0.625) 16.544 3.615 ( 20.187 11.655 7.360) 24.444 3.782 ( 16.914 9.765 -7.521) 20.929 4.930 ( 3.754 2.168 15.053) 15.664 4.955 ( 12.137 7.007 1.402) 14.084 4.987 ( 11.894 6.867 -1.449) 13.811 5.286 ( -4.933 -2.848 -16.824) 17.762 6.118 ( -0.185 -0.107 1.818) 1.831 6.145 ( 3.065 1.769 -1.909) 4.021 6.159 ( 0.253 0.146 -1.859) 1.882 6.176 ( 4.976 2.873 -5.154) 7.719 6.607 ( 6.809 3.931 8.877) 11.859 6.693 ( 10.233 5.908 2.050) 11.992 6.761 ( 0.782 0.451 1.148) 1.460 6.786 ( 0.574 0.331 -1.047) 1.239 7.272 ( -3.806 -2.197 1.707) 4.715 7.341 ( -1.919 -1.108 -4.073) 4.637 7.955 ( 11.145 6.435 8.265) 15.295 8.069 ( 9.026 5.211 0.188) 10.424 8.341 ( 9.707 5.604 -2.666) 11.521 8.402 ( 16.175 9.339 -5.639) 19.510 11.189 ( -8.492 -4.903 5.223) 11.109 11.296 ( -5.063 -2.923 -4.338) 7.280 11.712 ( -11.317 -6.534 0.143) 13.069 11.716 ( -10.552 -6.092 -0.142) 12.185 12.291 ( -13.596 -7.850 0.108) 15.700 12.295 ( -9.934 -5.735 -0.247) 11.473 14.583 ( 2.533 1.463 0.282) 2.939 14.590 ( 2.433 1.404 -0.282) 2.823 16.078 ( 1.888 1.090 5.455) 5.874 16.213 ( -1.213 -0.700 -6.645) 6.791 17.012 ( 1.438 0.830 4.685) 4.970 17.102 ( -2.575 -1.487 -3.493) 4.587 18.985 ( 0.635 0.367 0.087) 0.739 18.987 ( 0.654 0.377 -0.087) 0.760 19.355 ( 1.235 0.713 0.621) 1.555 19.369 ( 1.316 0.760 -0.629) 1.645 39.195 ( 0.442 0.255 0.461) 0.688 39.206 ( 1.094 0.632 -0.521) 1.366 62.069 ( -14.467 -8.352 2.167) 16.845 62.116 ( -17.271 -9.972 -2.037) 20.047 ======================= Grid point 278 (38/60) ======================= q-point: ( 0.44 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 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.606 ( 7.650 4.417 0.601) 8.854 3.620 ( 7.646 4.415 -0.605) 8.850 4.002 ( 13.304 7.681 5.375) 16.275 4.121 ( 12.268 7.083 -5.178) 15.083 4.935 ( -2.380 -1.374 7.758) 8.231 5.127 ( -7.585 -4.379 -9.391) 12.841 5.174 ( 6.908 3.989 1.180) 8.064 5.202 ( 6.745 3.894 -1.255) 7.889 6.115 ( -0.049 -0.028 2.027) 2.028 6.161 ( -0.054 -0.031 -2.043) 2.044 6.163 ( -0.405 -0.234 1.068) 1.166 6.246 ( 1.982 1.144 -6.792) 7.168 6.750 ( 6.307 3.642 11.954) 13.998 6.772 ( 0.282 0.163 0.938) 0.993 6.792 ( 0.087 0.050 -0.842) 0.848 6.901 ( 7.675 4.431 0.830) 8.901 7.157 ( -5.351 -3.089 2.876) 6.815 7.290 ( -4.088 -2.360 -6.524) 8.053 8.189 ( 7.715 4.454 0.782) 8.942 8.238 ( 6.484 3.744 -2.253) 7.819 8.562 ( 8.258 4.768 5.056) 10.793 8.700 ( 9.288 5.362 -6.470) 12.525 11.070 ( -2.478 -1.431 7.476) 8.004 11.228 ( -1.358 -0.784 -6.586) 6.770 11.504 ( -6.682 -3.858 0.809) 7.758 11.522 ( -6.173 -3.564 -0.808) 7.174 12.031 ( -8.774 -5.066 3.394) 10.685 12.104 ( -6.442 -3.719 -3.128) 8.070 14.631 ( 1.540 0.889 0.180) 1.788 14.635 ( 1.452 0.838 -0.180) 1.686 16.101 ( 0.365 0.211 3.378) 3.404 16.180 ( -1.356 -0.783 -3.675) 3.995 17.033 ( 0.519 0.300 0.935) 1.111 17.051 ( -1.763 -1.018 -0.674) 2.145 18.996 ( 0.347 0.201 0.102) 0.414 18.998 ( 0.358 0.207 -0.102) 0.426 19.377 ( 0.680 0.392 0.726) 1.069 19.393 ( 0.750 0.433 -0.717) 1.124 39.203 ( 0.260 0.150 0.968) 1.013 39.225 ( 0.580 0.335 -0.990) 1.195 61.819 ( -7.696 -4.443 0.340) 8.893 61.826 ( -8.251 -4.764 -0.307) 9.532 ======================= Grid point 279 (39/60) ======================= q-point: (-0.50 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 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.694 ( 0.000 0.000 0.602) 0.602 3.707 ( 0.000 0.000 -0.602) 0.602 4.167 ( 0.000 0.000 4.807) 4.807 4.278 ( -0.000 -0.000 -5.082) 5.082 4.891 ( 0.000 0.000 5.178) 5.178 5.021 ( 0.000 0.000 -6.559) 6.559 5.254 ( 0.000 0.000 1.090) 1.090 5.280 ( 0.000 0.000 -1.169) 1.169 6.115 ( 0.000 0.000 1.992) 1.992 6.156 ( 0.000 0.000 3.000) 3.000 6.160 ( 0.000 0.000 -1.992) 1.992 6.270 ( 0.000 0.000 -7.545) 7.545 6.775 ( 0.000 0.000 0.815) 0.815 6.793 ( 0.000 0.000 -0.731) 0.731 6.862 ( 0.000 0.000 14.340) 14.340 6.960 ( 0.000 0.000 8.238) 8.238 7.149 ( -0.000 -0.000 -5.014) 5.014 7.171 ( 0.000 0.000 -9.188) 9.188 8.273 ( 0.000 0.000 0.655) 0.655 8.326 ( 0.000 0.000 -4.399) 4.399 8.662 ( 0.000 0.000 6.637) 6.637 8.806 ( 0.000 0.000 -6.167) 6.167 11.048 ( 0.000 0.000 7.820) 7.820 11.216 ( 0.000 0.000 -7.194) 7.194 11.426 ( 0.000 0.000 1.074) 1.074 11.450 ( 0.000 0.000 -1.075) 1.075 11.925 ( 0.000 0.000 4.848) 4.848 12.027 ( 0.000 0.000 -4.221) 4.221 14.649 ( 0.000 0.000 0.133) 0.133 14.652 ( 0.000 0.000 -0.131) 0.131 16.103 ( 0.000 0.000 2.564) 2.564 16.163 ( 0.000 0.000 -2.730) 2.730 17.030 ( 0.000 0.000 0.429) 0.429 17.038 ( 0.000 0.000 -0.305) 0.305 19.000 ( 0.000 0.000 0.108) 0.108 19.003 ( 0.000 0.000 -0.108) 0.108 19.385 ( 0.000 0.000 0.761) 0.761 19.402 ( 0.000 0.000 -0.749) 0.749 39.206 ( 0.000 0.000 1.131) 1.131 39.232 ( 0.000 0.000 -1.145) 1.145 61.727 ( 0.000 0.000 0.493) 0.493 61.738 ( 0.000 0.000 -0.477) 0.477 ======================= Grid point 289 (40/60) ======================= q-point: ( 0.06 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 16.696 28.919 2.989) 33.526 1.254 ( 15.497 26.841 -3.037) 31.142 1.413 ( 9.770 16.921 35.641) 40.646 1.901 ( 20.565 35.619 -12.700) 43.045 2.330 ( 26.091 45.191 17.899) 55.167 2.895 ( 5.098 8.830 -28.780) 30.533 3.677 ( 5.192 8.992 2.267) 10.628 3.729 ( 5.088 8.812 -2.284) 10.429 4.199 ( 15.619 27.053 -0.197) 31.239 4.292 ( 16.073 27.840 -13.415) 34.833 6.030 ( -0.808 -1.400 43.430) 43.460 6.140 ( 0.170 0.294 1.753) 1.785 6.142 ( -0.107 -0.186 -0.316) 0.382 6.406 ( 6.154 10.659 5.182) 13.355 6.556 ( 4.656 8.064 -9.131) 13.041 6.585 ( 1.281 2.218 0.868) 2.704 6.608 ( 1.878 3.253 -1.881) 4.201 6.866 ( -4.085 -7.075 -30.356) 31.436 7.092 ( 12.226 21.175 0.935) 24.469 7.201 ( 10.963 18.988 -14.441) 26.254 8.814 ( -15.650 -27.106 38.868) 49.904 9.396 ( -19.351 -33.518 -18.331) 42.825 12.673 ( -3.579 -6.199 1.143) 7.248 12.691 ( -2.408 -4.171 -0.636) 4.858 12.749 ( -8.046 -13.937 3.485) 16.466 12.841 ( -3.123 -5.409 -4.506) 7.702 13.812 ( -15.568 -26.965 3.052) 31.286 13.870 ( -10.722 -18.571 -2.124) 21.548 14.414 ( -0.501 -0.867 0.317) 1.050 14.421 ( -0.429 -0.742 -0.307) 0.911 15.060 ( 14.753 25.553 2.248) 29.591 15.078 ( 19.094 33.071 0.237) 38.188 16.801 ( -1.461 -2.531 3.890) 4.865 16.949 ( 1.936 3.353 -10.254) 10.960 18.910 ( 0.346 0.600 0.051) 0.694 18.911 ( 0.336 0.582 -0.051) 0.674 19.067 ( 3.141 5.440 3.618) 7.249 19.206 ( 2.918 5.055 -10.419) 11.943 39.172 ( -1.243 -2.153 0.462) 2.529 39.195 ( -0.641 -1.110 -1.952) 2.335 64.713 ( -26.713 -46.268 57.839) 78.738 65.539 ( -27.949 -48.410 -23.039) 60.460 ======================= Grid point 290 (41/60) ======================= q-point: ( 0.12 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 17.789 26.526 5.469) 32.403 1.793 ( 17.410 21.581 14.851) 31.454 1.819 ( 17.897 24.591 9.280) 31.798 2.445 ( 14.692 14.760 -30.068) 36.576 3.306 ( 36.358 38.800 3.827) 53.310 3.329 ( 24.818 25.912 4.353) 36.143 3.900 ( 8.283 12.916 2.190) 15.499 3.949 ( 8.257 12.668 -2.159) 15.275 4.797 ( 23.101 24.513 -1.275) 33.707 4.869 ( 21.069 22.569 -11.560) 32.968 6.026 ( 1.475 0.397 30.307) 30.345 6.137 ( -0.318 0.385 0.333) 0.600 6.150 ( 0.070 1.177 2.732) 2.976 6.626 ( 0.155 3.416 -6.184) 7.067 6.641 ( 0.172 3.125 -2.628) 4.087 6.663 ( 2.288 3.357 -1.664) 4.390 6.697 ( 6.449 2.936 -9.254) 11.655 6.787 ( 7.151 7.380 -7.321) 12.617 7.510 ( 14.241 15.531 -0.541) 21.078 7.537 ( 9.961 10.901 -4.859) 15.546 8.342 ( -14.777 -17.266 23.761) 32.880 8.738 ( -22.435 -26.112 -13.675) 37.043 12.344 ( -15.140 -18.192 9.317) 25.435 12.557 ( -8.142 -10.039 -5.009) 13.862 12.565 ( -6.435 -5.943 0.597) 8.780 12.626 ( -10.818 -10.576 -9.645) 17.941 13.275 ( -16.733 -19.560 12.878) 28.782 13.498 ( -12.711 -16.113 -8.181) 22.094 14.410 ( 1.278 -1.183 0.415) 1.790 14.420 ( 1.203 -0.877 -0.406) 1.543 15.499 ( 10.692 20.044 8.976) 24.426 15.688 ( 18.472 20.934 -7.988) 29.039 16.780 ( -0.388 1.886 10.814) 10.984 17.037 ( 4.940 0.868 -12.041) 13.044 18.925 ( 0.556 0.859 0.035) 1.024 18.926 ( 0.547 0.840 -0.035) 1.003 19.165 ( 3.130 3.418 3.484) 5.798 19.272 ( 1.480 1.455 -6.334) 6.665 39.142 ( -0.542 -0.659 1.078) 1.375 39.179 ( -0.360 -0.436 -2.411) 2.476 63.908 ( -25.499 -29.433 35.718) 52.842 64.550 ( -34.698 -40.036 -22.604) 57.600 ======================= Grid point 291 (42/60) ======================= q-point: ( 0.19 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( 20.601 19.521 15.856) 32.509 2.354 ( 17.237 26.767 1.084) 31.855 2.378 ( 17.408 26.080 2.702) 31.472 2.807 ( 14.629 12.156 -26.370) 32.514 4.022 ( 26.570 21.029 20.098) 39.397 4.203 ( 10.783 15.549 2.048) 19.032 4.247 ( 11.055 15.573 -2.146) 19.218 4.286 ( 36.017 28.936 -5.409) 46.516 5.396 ( 20.642 17.588 -5.875) 27.748 5.405 ( 19.712 16.566 -7.676) 26.868 6.093 ( 4.378 1.330 11.294) 12.186 6.138 ( -0.118 0.594 -0.206) 0.640 6.181 ( 1.416 4.596 8.201) 9.507 6.475 ( -6.217 -3.927 -12.137) 14.191 6.698 ( 1.081 4.616 1.530) 4.982 6.732 ( 1.226 4.489 -1.431) 4.869 7.035 ( 16.129 12.643 -0.908) 20.514 7.051 ( 12.318 9.821 -2.512) 15.953 7.747 ( 6.127 4.427 4.252) 8.673 7.835 ( 7.543 6.594 -2.788) 10.399 7.977 ( -8.632 -10.359 9.128) 16.283 8.154 ( -19.116 -19.347 -6.633) 27.995 11.914 ( -14.820 -15.589 7.014) 22.624 12.113 ( -19.411 -20.283 -11.366) 30.288 12.369 ( -9.650 -6.618 1.262) 11.769 12.399 ( -10.018 -6.337 -1.528) 11.952 12.903 ( -10.729 -11.733 12.438) 20.187 13.127 ( -13.291 -14.525 -8.343) 21.383 14.436 ( 2.479 -0.020 0.461) 2.521 14.446 ( 2.351 0.226 -0.447) 2.404 15.813 ( 6.237 14.909 10.199) 19.110 16.079 ( 8.660 12.106 -14.807) 20.995 16.821 ( 2.980 1.401 15.892) 16.230 17.108 ( 4.011 -2.465 -10.860) 11.837 18.945 ( 0.605 1.108 0.029) 1.263 18.946 ( 0.622 1.092 -0.029) 1.257 19.240 ( 2.592 2.043 2.229) 3.983 19.299 ( 1.013 0.403 -3.100) 3.286 39.141 ( 0.545 0.396 1.130) 1.316 39.174 ( 0.044 -0.039 -1.842) 1.843 63.243 ( -23.337 -22.424 19.210) 37.636 63.631 ( -32.074 -30.757 -15.367) 47.020 ======================= Grid point 292 (43/60) ======================= q-point: ( 0.25 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.835 ( 19.674 19.761 7.032) 28.758 2.876 ( 14.269 24.795 -0.351) 28.610 2.911 ( 16.642 23.809 5.757) 29.614 3.195 ( 16.448 12.787 -16.657) 26.674 4.532 ( 14.123 11.987 11.248) 21.672 4.554 ( 12.088 14.287 4.883) 19.341 4.617 ( 13.971 17.787 8.354) 24.111 5.037 ( 23.582 14.382 -16.617) 32.234 5.814 ( 14.398 9.518 -6.064) 18.294 5.836 ( 13.702 9.295 -8.555) 18.636 6.148 ( 0.312 2.698 0.613) 2.785 6.159 ( 1.210 2.717 -0.274) 2.987 6.319 ( 7.412 6.053 9.572) 13.535 6.417 ( 1.865 1.948 1.518) 3.094 6.757 ( -0.073 5.176 1.501) 5.390 6.789 ( -0.139 5.083 -1.324) 5.255 7.335 ( 6.665 5.952 1.851) 9.125 7.391 ( 8.398 7.321 -3.406) 11.650 7.726 ( -6.694 -8.169 1.034) 10.611 7.744 ( 3.367 -1.782 -0.264) 3.819 7.902 ( 6.207 1.227 8.482) 10.582 8.081 ( 7.808 2.543 -7.419) 11.067 11.562 ( -10.621 -11.604 1.973) 15.854 11.620 ( -16.222 -16.156 -3.213) 23.119 12.116 ( -11.797 -7.218 1.003) 13.867 12.139 ( -12.475 -7.244 -1.053) 14.464 12.631 ( -9.464 -10.004 6.403) 15.187 12.763 ( -13.419 -13.363 -5.378) 19.687 14.493 ( 3.058 1.774 0.433) 3.562 14.502 ( 2.925 1.853 -0.423) 3.488 16.007 ( 2.194 10.399 8.609) 13.678 16.241 ( 0.468 6.810 -13.479) 15.109 16.893 ( 4.824 -1.132 13.286) 14.180 17.121 ( 1.924 -5.012 -8.203) 9.803 18.966 ( 0.503 1.304 0.043) 1.398 18.967 ( 0.539 1.288 -0.043) 1.397 19.295 ( 2.163 1.176 1.022) 2.666 19.321 ( 1.274 0.217 -1.226) 1.781 39.163 ( 1.180 0.721 0.568) 1.495 39.179 ( 0.370 0.131 -0.855) 0.941 62.676 ( -20.202 -17.460 9.269) 28.265 62.874 ( -26.209 -22.489 -8.265) 35.510 ======================= Grid point 293 (44/60) ======================= q-point: ( 0.31 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.307 ( 11.383 21.655 0.370) 24.467 3.313 ( 10.046 21.838 -0.293) 24.040 3.413 ( 18.300 17.564 7.790) 26.534 3.599 ( 16.528 11.811 -8.963) 22.204 4.814 ( 9.467 4.007 11.712) 15.584 4.876 ( 9.494 13.395 0.642) 16.431 4.975 ( 7.924 17.111 5.843) 19.742 5.315 ( 2.119 2.147 -18.860) 19.099 6.032 ( 5.756 -0.676 -1.706) 6.042 6.060 ( 6.877 1.493 -5.276) 8.795 6.200 ( -0.079 6.635 -0.244) 6.640 6.215 ( 0.216 5.743 -1.512) 5.943 6.509 ( 8.249 3.617 7.150) 11.500 6.559 ( 9.316 3.910 3.622) 10.733 6.788 ( -1.382 3.835 1.828) 4.468 6.827 ( -1.004 5.218 -1.465) 5.512 7.326 ( -3.684 0.222 1.735) 4.078 7.393 ( -4.328 -0.143 -4.525) 6.263 7.817 ( 11.368 4.276 10.548) 16.087 7.942 ( 11.100 4.400 1.411) 12.024 8.162 ( 18.175 5.097 -3.066) 19.124 8.222 ( 8.960 1.003 -6.662) 11.210 11.269 ( -9.644 -10.359 3.022) 14.472 11.331 ( -5.403 -7.822 -2.535) 9.839 11.844 ( -11.669 -6.708 0.322) 13.464 11.851 ( -12.579 -6.988 -0.350) 14.394 12.380 ( -8.868 -9.430 1.559) 13.038 12.416 ( -12.582 -12.103 -1.635) 17.535 14.568 ( 2.589 3.537 0.323) 4.395 14.576 ( 2.463 3.434 -0.322) 4.238 16.099 ( -0.564 6.226 6.236) 8.830 16.260 ( -3.206 3.108 -8.367) 9.484 16.953 ( 4.357 -2.627 7.101) 8.735 17.085 ( 0.472 -5.880 -4.927) 7.686 18.987 ( 0.267 1.405 0.064) 1.432 18.988 ( 0.306 1.387 -0.064) 1.422 19.336 ( 1.639 0.424 0.537) 1.776 19.348 ( 1.660 0.212 -0.568) 1.767 39.188 ( 0.515 0.092 0.071) 0.528 39.191 ( 1.263 0.503 -0.170) 1.370 62.224 ( -15.568 -12.636 3.743) 20.397 62.305 ( -19.081 -15.183 -3.499) 24.635 ======================= Grid point 294 (45/60) ======================= q-point: ( 0.38 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.632 ( 4.314 17.926 -0.041) 18.438 3.638 ( 3.622 19.677 -0.733) 20.021 3.850 ( 15.154 12.435 5.882) 20.467 3.970 ( 14.247 9.311 -4.839) 17.694 4.925 ( 2.134 -1.048 8.925) 9.236 5.084 ( 3.521 1.284 -4.053) 5.520 5.228 ( 2.618 15.978 0.839) 16.213 5.305 ( -5.217 10.030 -7.198) 13.403 6.073 ( 2.323 -2.253 0.744) 3.321 6.125 ( 2.259 -1.386 -3.849) 4.673 6.220 ( -3.017 3.210 0.393) 4.423 6.265 ( -0.268 4.287 -4.108) 5.943 6.650 ( 5.682 0.519 8.318) 10.087 6.723 ( 5.810 -0.166 1.026) 5.902 6.813 ( 0.661 4.405 3.185) 5.476 6.885 ( 1.951 7.151 -1.984) 7.673 7.245 ( -6.434 -0.210 3.542) 7.347 7.350 ( -3.673 1.412 -4.944) 6.319 8.062 ( 11.803 4.158 3.769) 13.070 8.140 ( 8.278 2.043 -1.275) 8.621 8.408 ( 12.448 0.837 1.881) 12.617 8.517 ( 15.932 1.958 -6.098) 17.172 11.086 ( -3.287 -5.252 6.364) 8.882 11.219 ( -0.952 -4.758 -5.448) 7.296 11.599 ( -9.514 -5.080 0.450) 10.794 11.609 ( -8.742 -4.754 -0.470) 9.962 12.114 ( -9.654 -10.083 1.898) 14.088 12.157 ( -6.709 -8.314 -1.905) 10.852 14.641 ( 0.985 4.684 0.172) 4.789 14.645 ( 0.914 4.476 -0.174) 4.572 16.123 ( -1.557 3.003 3.947) 5.198 16.217 ( -3.430 0.760 -4.467) 5.683 16.989 ( 3.176 -2.906 2.245) 4.855 17.034 ( 0.279 -5.231 -1.740) 5.520 19.002 ( -0.075 1.390 0.083) 1.395 19.004 ( -0.042 1.370 -0.083) 1.373 19.362 ( 1.261 -0.105 0.643) 1.420 19.376 ( 1.427 -0.113 -0.638) 1.567 39.197 ( 0.476 -0.079 0.704) 0.854 39.213 ( 0.994 0.055 -0.737) 1.239 61.908 ( -9.708 -7.810 0.991) 12.500 61.930 ( -11.427 -8.774 -0.933) 14.438 ======================= Grid point 295 (46/60) ======================= q-point: ( 0.44 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.801 ( -2.721 13.530 0.047) 13.801 3.810 ( -3.852 15.583 -0.823) 16.073 4.135 ( 6.396 5.868 4.573) 9.811 4.228 ( 7.025 3.725 -3.776) 8.803 4.901 ( -1.584 -1.363 5.618) 5.994 5.038 ( -2.774 -2.850 -6.607) 7.712 5.366 ( -2.888 12.339 -0.092) 12.673 5.369 ( -4.755 14.180 -0.318) 14.959 6.085 ( 1.435 -1.722 1.230) 2.557 6.134 ( 1.121 -1.979 -2.788) 3.598 6.195 ( -2.281 2.169 3.056) 4.387 6.295 ( -0.556 2.927 -6.438) 7.094 6.706 ( 3.170 -3.513 6.715) 8.215 6.766 ( 0.966 -0.390 -0.327) 1.092 6.910 ( 3.504 7.459 6.584) 10.548 7.002 ( -0.191 5.040 2.813) 5.775 7.139 ( -2.754 1.529 -0.667) 3.219 7.252 ( -7.226 -1.414 -6.823) 10.039 8.232 ( 4.824 0.001 0.374) 4.839 8.275 ( 5.614 -0.325 -3.319) 6.530 8.581 ( 7.619 -3.033 5.920) 10.114 8.716 ( 8.183 -3.893 -5.908) 10.817 11.032 ( 0.407 -2.295 7.285) 7.649 11.188 ( 1.281 -3.052 -6.674) 7.450 11.450 ( -3.681 -1.664 0.985) 4.158 11.472 ( -3.376 -1.530 -0.987) 3.835 11.919 ( -2.862 -6.161 4.362) 8.073 12.012 ( -1.534 -5.602 -3.893) 6.992 14.686 ( -1.312 4.719 0.067) 4.898 14.687 ( -1.274 4.517 -0.067) 4.694 16.119 ( -1.161 1.506 2.476) 3.122 16.176 ( -1.591 0.297 -2.623) 3.082 17.000 ( 1.230 -3.991 0.299) 4.187 17.006 ( 2.157 -2.948 -0.182) 3.658 19.011 ( -0.470 1.260 0.094) 1.349 19.013 ( -0.448 1.235 -0.094) 1.317 19.376 ( 0.752 -0.544 0.723) 1.177 19.392 ( 0.825 -0.591 -0.712) 1.240 39.202 ( 0.312 -0.270 1.007) 1.088 39.225 ( 0.564 -0.377 -1.021) 1.226 61.742 ( -3.473 -3.186 0.285) 4.722 61.748 ( -3.067 -3.264 -0.268) 4.487 ======================= Grid point 306 (47/60) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( 13.854 23.996 20.128) 34.247 2.359 ( 17.611 30.503 0.170) 35.223 2.376 ( 16.995 29.437 0.319) 33.992 2.735 ( 9.234 15.994 -27.532) 33.153 3.886 ( 16.844 29.174 18.210) 38.294 4.098 ( 22.859 39.593 -3.503) 45.852 4.199 ( 10.054 17.414 1.920) 20.199 4.243 ( 9.750 16.888 -1.958) 19.599 5.294 ( 14.427 24.988 -4.252) 29.165 5.314 ( 12.660 21.928 -8.786) 26.801 6.060 ( 1.810 3.136 14.563) 15.007 6.142 ( 0.257 0.445 -0.687) 0.858 6.195 ( 1.985 3.437 7.427) 8.421 6.517 ( -3.837 -6.646 -15.368) 17.177 6.719 ( 2.735 4.737 1.342) 5.632 6.748 ( 2.803 4.856 -1.239) 5.742 6.951 ( 9.767 16.918 0.753) 19.549 6.990 ( 7.174 12.426 -3.138) 14.688 7.713 ( 3.862 6.688 3.181) 8.353 7.791 ( 7.160 12.401 -3.440) 14.727 8.008 ( -9.411 -16.301 12.132) 22.393 8.225 ( -14.601 -25.289 -7.915) 30.255 11.964 ( -11.360 -19.676 7.580) 23.951 12.177 ( -14.125 -24.465 -12.143) 30.749 12.423 ( -5.147 -8.916 1.413) 10.391 12.459 ( -5.184 -8.979 -2.040) 10.567 12.936 ( -8.636 -14.959 13.130) 21.697 13.166 ( -10.066 -17.434 -8.388) 21.809 14.409 ( 0.720 1.246 0.587) 1.554 14.422 ( 0.765 1.325 -0.582) 1.637 15.857 ( 9.120 15.797 8.445) 20.101 16.057 ( 9.190 15.917 -9.724) 20.794 16.813 ( 0.590 1.022 11.150) 11.212 17.041 ( -0.235 -0.407 -9.494) 9.505 18.946 ( 0.712 1.233 0.017) 1.424 18.946 ( 0.700 1.213 -0.017) 1.401 19.227 ( 1.624 2.813 2.401) 4.039 19.292 ( 0.411 0.712 -3.429) 3.526 39.139 ( 0.208 0.361 1.184) 1.255 39.174 ( -0.057 -0.099 -1.981) 1.984 63.334 ( -16.579 -28.716 21.182) 39.347 63.757 ( -22.879 -39.627 -16.544) 48.657 ======================= Grid point 307 (48/60) ======================= q-point: ( 0.19 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.708 ( 17.458 22.747 13.257) 31.591 2.926 ( 13.437 29.869 -1.355) 32.781 2.946 ( 15.231 30.441 0.093) 34.039 3.087 ( 13.111 17.061 -17.487) 27.727 4.390 ( 14.899 15.655 21.864) 30.742 4.543 ( 10.226 18.083 1.085) 20.803 4.608 ( 11.531 21.334 0.123) 24.251 4.814 ( 21.972 23.905 -11.461) 34.433 5.699 ( 11.571 13.453 -6.315) 18.835 5.725 ( 12.307 14.515 -8.547) 20.862 6.138 ( 3.230 3.630 3.693) 6.103 6.167 ( 1.409 2.938 -0.468) 3.291 6.293 ( 3.779 6.475 8.606) 11.414 6.434 ( -1.350 0.253 -3.071) 3.364 6.812 ( 1.344 6.494 1.335) 6.765 6.840 ( 1.421 6.136 -1.221) 6.416 7.262 ( 10.116 11.624 1.267) 15.462 7.313 ( 12.433 15.360 -3.103) 20.003 7.702 ( -5.069 -10.467 3.924) 12.274 7.773 ( -10.585 -13.255 -1.522) 17.031 7.839 ( 1.336 -2.131 6.575) 7.039 7.988 ( 5.926 4.296 -6.277) 9.642 11.604 ( -10.090 -15.402 3.260) 18.699 11.697 ( -14.389 -21.010 -5.101) 25.971 12.217 ( -8.702 -8.961 1.379) 12.567 12.250 ( -9.094 -9.037 -1.553) 12.914 12.667 ( -7.946 -12.385 7.783) 16.646 12.822 ( -10.892 -16.356 -6.127) 20.584 14.460 ( 2.903 2.768 0.560) 4.050 14.473 ( 2.773 2.732 -0.551) 3.931 16.103 ( 2.554 13.939 7.190) 15.890 16.295 ( 4.005 9.411 -10.834) 14.899 16.819 ( 0.947 -1.777 11.355) 11.532 17.020 ( 1.632 -6.276 -7.470) 9.893 18.972 ( 0.670 1.622 0.009) 1.755 18.972 ( 0.690 1.598 -0.009) 1.741 19.275 ( 1.620 1.593 1.162) 2.552 19.305 ( 0.707 0.215 -1.435) 1.614 39.154 ( 0.754 0.796 0.782) 1.347 39.175 ( 0.177 0.100 -1.143) 1.161 62.797 ( -16.738 -22.515 11.160) 30.194 63.033 ( -21.964 -29.429 -9.785) 38.003 ======================= Grid point 308 (49/60) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.221 ( 17.793 19.743 8.175) 27.807 3.392 ( 10.731 23.663 -4.533) 26.375 3.465 ( 11.855 27.748 -0.958) 30.190 3.501 ( 10.515 24.879 -5.055) 27.479 4.697 ( 9.825 5.999 15.442) 19.261 4.864 ( 8.270 13.097 -1.558) 15.568 5.023 ( 10.158 23.098 4.016) 25.551 5.261 ( 10.667 11.270 -14.715) 21.386 5.938 ( 6.351 3.366 -2.922) 7.759 5.977 ( 6.455 5.156 -8.184) 11.628 6.244 ( 3.079 6.030 0.114) 6.772 6.257 ( 2.434 6.995 -0.902) 7.461 6.433 ( 5.334 5.593 7.083) 10.483 6.486 ( 3.981 4.716 3.622) 7.156 6.868 ( -2.069 5.051 1.640) 5.699 6.903 ( -1.052 5.700 -1.484) 5.983 7.400 ( -3.723 1.818 2.938) 5.080 7.470 ( -4.277 0.835 -3.833) 5.803 7.656 ( 10.818 2.612 6.488) 12.882 7.784 ( 13.595 4.792 -3.367) 14.803 7.926 ( 10.287 0.988 6.046) 11.972 8.094 ( 5.532 -1.146 -7.769) 9.606 11.313 ( -9.937 -14.462 0.984) 17.575 11.334 ( -6.201 -11.155 -0.947) 12.798 11.965 ( -10.612 -8.264 0.843) 13.477 11.985 ( -11.437 -8.613 -0.934) 14.348 12.414 ( -7.794 -12.071 2.992) 14.677 12.480 ( -10.936 -15.336 -2.846) 19.050 14.556 ( 3.699 4.906 0.381) 6.156 14.565 ( 3.516 4.706 -0.379) 5.886 16.217 ( -2.984 10.515 5.715) 12.334 16.374 ( -3.603 6.315 -8.965) 11.543 16.828 ( 4.628 -5.277 8.730) 11.202 16.979 ( 2.652 -9.170 -5.405) 10.970 18.999 ( 0.382 1.991 0.019) 2.027 19.000 ( 0.420 1.956 -0.019) 2.001 19.313 ( 1.466 0.545 0.393) 1.612 19.322 ( 1.311 -0.059 -0.443) 1.385 39.176 ( 0.995 0.562 0.146) 1.152 39.181 ( 0.359 0.046 -0.282) 0.459 62.337 ( -14.475 -16.730 5.131) 22.709 62.449 ( -17.931 -20.385 -4.765) 27.564 ======================= Grid point 309 (50/60) ======================= q-point: ( 0.31 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.675 ( 14.540 15.723 4.032) 21.792 3.760 ( 7.964 18.739 -3.266) 20.621 3.873 ( 8.470 20.558 0.541) 22.241 3.901 ( 3.579 30.680 -1.633) 30.931 4.858 ( 5.335 0.861 9.670) 11.077 5.036 ( 3.779 0.545 -5.900) 7.027 5.372 ( 4.041 22.623 3.095) 23.189 5.482 ( 1.234 17.304 -6.770) 18.623 6.014 ( 2.552 -0.664 -0.054) 2.638 6.076 ( 2.812 0.549 -6.248) 6.873 6.312 ( -2.164 4.459 -0.806) 5.021 6.322 ( -1.634 4.567 -1.688) 5.135 6.572 ( 5.336 3.052 6.728) 9.114 6.623 ( 6.485 2.900 2.545) 7.546 6.863 ( -1.758 3.811 3.083) 5.208 6.933 ( -0.437 4.808 -2.803) 5.582 7.356 ( -4.847 2.907 3.328) 6.559 7.438 ( -3.139 4.112 -3.928) 6.496 7.890 ( 11.931 2.953 7.383) 14.338 8.004 ( 9.532 1.736 -0.353) 9.695 8.183 ( 12.783 -2.535 -2.774) 13.324 8.234 ( 16.236 -0.582 -4.464) 16.849 11.083 ( -4.229 -8.063 4.572) 10.189 11.178 ( -1.639 -7.336 -3.860) 8.450 11.714 ( -9.743 -6.516 -0.028) 11.721 11.715 ( -10.628 -7.018 -0.049) 12.736 12.159 ( -9.605 -13.968 0.466) 16.958 12.171 ( -6.753 -11.794 -0.604) 13.604 14.671 ( 2.614 6.922 0.135) 7.400 14.674 ( 2.473 6.612 -0.141) 7.061 16.224 ( -5.187 6.071 3.924) 8.897 16.322 ( -6.781 2.886 -4.855) 8.825 16.868 ( 5.959 -5.709 3.576) 8.994 16.937 ( 2.943 -8.813 -2.632) 9.657 19.023 ( -0.099 2.244 0.035) 2.247 19.023 ( -0.048 2.198 -0.036) 2.199 19.336 ( 1.327 -0.406 0.466) 1.464 19.346 ( 1.606 -0.423 -0.466) 1.725 39.187 ( 0.437 -0.174 0.355) 0.590 39.196 ( 0.961 -0.005 -0.402) 1.041 61.988 ( -10.422 -11.173 1.907) 15.398 62.030 ( -12.396 -12.662 -1.816) 17.813 ======================= Grid point 310 (51/60) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.996 ( 5.089 14.062 0.442) 14.961 4.016 ( 1.788 16.309 -1.549) 16.480 4.157 ( 3.067 16.724 2.055) 17.126 4.188 ( 0.365 19.903 -0.931) 19.929 4.902 ( 0.496 -0.994 6.138) 6.238 5.042 ( -0.374 -2.289 -6.345) 6.756 5.590 ( -3.346 20.506 2.459) 20.923 5.648 ( -5.157 21.728 -2.544) 22.476 6.042 ( 1.944 -0.833 0.880) 2.290 6.102 ( 0.774 -0.913 -4.311) 4.474 6.270 ( -4.440 2.010 1.751) 5.179 6.336 ( -0.934 2.876 -4.630) 5.530 6.646 ( 1.828 -0.163 7.246) 7.475 6.730 ( 3.448 0.826 -0.463) 3.575 6.919 ( 2.576 6.113 5.251) 8.460 7.014 ( 3.780 5.840 -2.925) 7.546 7.270 ( -8.002 2.543 3.867) 9.244 7.377 ( -7.493 1.077 -5.085) 9.119 8.106 ( 10.091 0.150 1.008) 10.142 8.148 ( 7.666 -1.421 -1.615) 7.962 8.363 ( 12.208 -5.572 3.763) 13.937 8.470 ( 13.779 -6.818 -5.055) 16.184 10.998 ( 0.081 -3.303 5.889) 6.753 11.125 ( 1.536 -4.363 -5.348) 7.071 11.510 ( -6.427 -4.022 0.751) 7.619 11.528 ( -5.881 -3.613 -0.789) 6.947 11.902 ( -5.201 -11.408 3.206) 12.941 11.972 ( -3.139 -10.440 -3.037) 11.317 14.765 ( -0.282 7.550 0.057) 7.556 14.766 ( -0.269 7.848 -0.062) 7.853 16.184 ( -4.169 3.172 2.182) 5.675 16.235 ( -4.884 0.975 -2.293) 5.483 16.906 ( 4.690 -5.415 0.154) 7.166 16.909 ( 3.102 -7.254 -0.045) 7.890 19.039 ( -0.671 2.300 0.051) 2.397 19.040 ( -0.625 2.246 -0.051) 2.332 19.351 ( 1.209 -0.994 0.613) 1.681 19.364 ( 1.355 -1.061 -0.604) 1.824 39.192 ( 0.422 -0.416 0.706) 0.922 39.208 ( 0.785 -0.556 -0.722) 1.203 61.770 ( -5.120 -6.101 0.448) 7.977 61.780 ( -6.071 -6.376 -0.425) 8.814 ======================= Grid point 311 (52/60) ======================= q-point: ( 0.44 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.102 ( -8.399 14.547 0.006) 16.797 4.124 ( -6.106 10.576 -2.195) 12.408 4.276 ( -7.414 12.842 1.601) 14.915 4.287 ( -2.398 4.153 0.342) 4.807 4.892 ( -0.260 0.451 5.408) 5.433 5.022 ( -0.738 1.279 -6.164) 6.339 5.662 ( -9.977 17.281 2.451) 20.104 5.712 ( -11.427 19.791 -1.927) 22.934 6.059 ( 0.585 -1.013 0.453) 1.255 6.099 ( 0.645 -1.117 -2.832) 3.112 6.238 ( -1.298 2.248 3.682) 4.505 6.344 ( -1.125 1.948 -6.093) 6.495 6.656 ( 0.702 -1.216 7.356) 7.489 6.759 ( 0.215 -0.373 -2.161) 2.203 7.013 ( -1.504 2.604 7.026) 7.643 7.101 ( -2.370 4.105 0.309) 4.750 7.204 ( -2.541 4.401 -1.028) 5.185 7.263 ( -2.309 3.999 -4.647) 6.551 8.192 ( 2.349 -4.069 -0.060) 4.698 8.218 ( 3.223 -5.582 -2.473) 6.904 8.445 ( 6.073 -10.519 4.917) 13.104 8.553 ( 7.127 -12.344 -4.655) 14.994 10.990 ( 1.028 -1.781 5.992) 6.335 11.121 ( 1.978 -3.427 -5.737) 6.969 11.434 ( 0.058 -0.100 1.080) 1.086 11.458 ( 0.012 -0.020 -1.063) 1.063 11.794 ( 3.731 -6.463 4.414) 8.670 11.889 ( 3.954 -6.849 -3.976) 8.852 14.801 ( -3.826 6.627 0.129) 7.653 14.804 ( -3.954 6.848 -0.129) 7.909 16.162 ( -1.788 3.097 1.451) 3.860 16.195 ( -1.074 1.860 -1.505) 2.623 16.899 ( 3.639 -6.302 0.994) 7.345 16.920 ( 3.281 -5.683 -0.947) 6.630 19.044 ( -1.225 2.122 0.057) 2.451 19.045 ( -1.190 2.061 -0.057) 2.380 19.356 ( 0.812 -1.407 0.650) 1.750 19.371 ( 0.879 -1.523 -0.640) 1.872 39.193 ( 0.325 -0.563 0.812) 1.040 39.212 ( 0.511 -0.885 -0.822) 1.311 61.697 ( 0.833 -1.444 0.033) 1.667 61.698 ( 1.097 -1.900 -0.022) 2.194 ======================= Grid point 324 (53/60) ======================= q-point: ( 0.19 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.164 ( 13.432 23.264 8.914) 28.304 3.384 ( 10.393 18.001 -10.918) 23.478 3.514 ( 16.288 28.211 2.746) 32.691 3.585 ( 17.378 30.100 -3.917) 34.977 4.633 ( 5.527 9.572 16.640) 19.977 4.850 ( 6.571 11.381 -3.411) 13.578 5.055 ( 13.508 23.396 2.967) 27.177 5.220 ( 10.766 18.648 -10.699) 24.044 5.898 ( 3.833 6.638 -3.255) 8.328 5.946 ( 4.561 7.899 -9.341) 13.056 6.240 ( 3.696 6.402 1.384) 7.521 6.266 ( 3.928 6.803 -0.882) 7.905 6.422 ( 3.710 6.426 6.929) 10.153 6.487 ( 2.673 4.629 2.355) 5.841 6.919 ( 1.913 3.314 1.245) 4.024 6.947 ( 2.245 3.888 -1.152) 4.635 7.462 ( 1.967 3.406 6.789) 7.846 7.539 ( -3.551 -6.151 -0.601) 7.128 7.564 ( 1.997 3.459 -1.531) 4.277 7.626 ( 8.467 14.666 -5.747) 17.883 7.853 ( 0.817 1.415 9.340) 9.482 8.037 ( 0.448 0.776 -7.517) 7.570 11.326 ( -9.390 -16.264 0.171) 18.781 11.331 ( -6.981 -12.091 -0.323) 13.965 12.019 ( -6.420 -11.121 1.076) 12.886 12.044 ( -6.795 -11.769 -1.211) 13.643 12.418 ( -7.473 -12.944 3.549) 15.362 12.495 ( -9.692 -16.788 -3.266) 19.658 14.547 ( 3.441 5.960 0.406) 6.894 14.556 ( 3.277 5.677 -0.405) 6.567 16.333 ( 5.014 8.685 3.813) 10.729 16.437 ( 2.878 4.986 -5.992) 8.310 16.757 ( -2.355 -4.078 6.847) 8.310 16.880 ( -4.184 -7.246 -4.581) 9.539 19.006 ( 1.062 1.839 0.015) 2.124 19.007 ( 1.072 1.857 -0.016) 2.145 19.302 ( 0.646 1.119 0.299) 1.327 19.309 ( 0.165 0.286 -0.355) 0.485 39.170 ( 0.470 0.813 0.271) 0.977 39.178 ( 0.084 0.146 -0.423) 0.455 62.379 ( -11.407 -19.757 5.687) 23.511 62.503 ( -14.035 -24.309 -5.266) 28.559 ======================= Grid point 325 (54/60) ======================= q-point: ( 0.25 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.600 ( 13.250 18.638 5.243) 23.461 3.723 ( 10.603 14.665 -5.850) 19.019 4.020 ( 9.588 29.050 4.774) 30.962 4.135 ( 9.719 33.179 -5.614) 35.026 4.778 ( 4.910 2.409 10.290) 11.654 4.967 ( 2.777 -1.295 -6.614) 7.290 5.492 ( 9.718 23.851 3.255) 25.960 5.578 ( 8.888 19.880 -4.192) 22.176 5.980 ( 1.933 1.608 -0.593) 2.583 6.048 ( 2.209 2.594 -7.766) 8.480 6.350 ( 1.899 4.424 0.444) 4.834 6.388 ( 1.537 5.633 -2.661) 6.417 6.540 ( 3.472 5.309 6.233) 8.894 6.586 ( 2.719 5.065 2.830) 6.408 6.931 ( -1.936 1.721 2.291) 3.458 6.982 ( -0.696 2.243 -2.216) 3.229 7.456 ( -2.221 3.924 3.312) 5.594 7.518 ( -0.490 4.707 -2.296) 5.260 7.743 ( 8.230 4.382 5.929) 11.050 7.879 ( 7.691 3.967 -3.356) 9.282 7.941 ( 10.272 0.409 1.710) 10.421 8.046 ( 3.811 -3.094 -5.224) 7.168 11.076 ( -5.069 -9.221 3.231) 11.007 11.144 ( -3.367 -7.877 -2.723) 8.988 11.793 ( -7.975 -9.066 0.294) 12.078 11.802 ( -8.735 -9.940 -0.419) 13.239 12.163 ( -7.231 -13.402 0.267) 15.230 12.171 ( -9.384 -16.031 -0.403) 18.580 14.684 ( 4.304 7.976 0.111) 9.063 14.687 ( 4.109 7.604 -0.120) 8.644 16.402 ( -6.447 8.057 2.747) 10.678 16.479 ( -5.063 4.240 -4.492) 7.986 16.698 ( 4.240 -7.537 4.583) 9.787 16.777 ( 3.237 -11.023 -2.808) 11.826 19.042 ( 0.663 2.346 0.023) 2.438 19.043 ( 0.638 2.389 -0.024) 2.473 19.315 ( 0.535 -0.295 0.237) 0.656 19.320 ( 0.890 -0.138 -0.240) 0.932 39.180 ( 0.169 -0.097 0.113) 0.225 39.183 ( 0.510 0.192 -0.170) 0.570 62.035 ( -9.469 -13.817 2.538) 16.941 62.091 ( -11.115 -15.881 -2.422) 19.535 ======================= Grid point 326 (55/60) ======================= q-point: ( 0.31 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.963 ( 10.428 13.784 2.397) 17.449 4.020 ( 8.968 11.304 -2.771) 14.693 4.376 ( -0.398 25.763 6.039) 26.465 4.510 ( -2.839 27.897 -6.206) 28.720 4.859 ( 3.784 0.021 6.234) 7.293 4.995 ( 4.418 -0.966 -6.108) 7.600 5.822 ( 2.309 21.607 3.377) 21.991 5.883 ( 3.299 19.586 -2.111) 19.974 6.017 ( 0.936 1.768 1.661) 2.600 6.096 ( 0.896 2.714 -5.172) 5.910 6.381 ( -2.163 2.661 -1.720) 3.837 6.397 ( -5.189 4.070 -2.842) 7.181 6.634 ( 1.609 3.375 5.810) 6.909 6.680 ( 3.963 2.881 1.842) 5.235 6.946 ( 0.836 4.875 3.258) 5.923 7.012 ( 1.802 3.671 -2.413) 4.748 7.425 ( -6.377 3.399 3.589) 8.069 7.514 ( -5.889 2.709 -4.213) 7.730 7.920 ( 10.399 -0.251 3.668) 11.030 8.002 ( 7.059 -2.155 -2.818) 7.900 8.098 ( 10.962 -5.634 1.400) 12.405 8.161 ( 12.499 -6.940 -3.128) 14.634 10.971 ( -0.639 -3.006 4.351) 5.327 11.065 ( 0.540 -3.746 -3.917) 5.446 11.577 ( -7.298 -6.942 0.539) 10.087 11.590 ( -6.667 -6.090 -0.639) 9.052 11.876 ( -7.051 -14.752 2.038) 16.478 11.922 ( -5.136 -13.483 -2.061) 14.574 14.828 ( 2.531 8.811 0.149) 9.169 14.832 ( 2.624 9.131 -0.159) 9.502 16.326 ( -8.048 4.222 1.709) 9.247 16.366 ( -8.938 1.554 -1.826) 9.255 16.744 ( 7.272 -6.653 0.610) 9.876 16.756 ( 5.185 -9.265 -0.473) 10.628 19.072 ( -0.117 2.757 0.018) 2.760 19.073 ( -0.168 2.826 -0.019) 2.831 19.320 ( 0.925 -1.170 0.462) 1.561 19.331 ( 1.104 -1.196 -0.455) 1.690 39.181 ( 0.251 -0.377 0.405) 0.607 39.191 ( 0.523 -0.448 -0.424) 0.809 61.794 ( -5.967 -8.421 1.021) 10.371 61.817 ( -6.889 -8.957 -0.991) 11.343 ======================= Grid point 327 (56/60) ======================= q-point: ( 0.38 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.203 ( 3.652 8.771 0.573) 9.518 4.227 ( 3.287 7.548 -1.801) 8.427 4.497 ( -7.120 14.506 4.675) 16.822 4.585 ( -8.036 12.095 -3.473) 14.930 4.919 ( 0.058 4.606 7.352) 8.675 5.102 ( -1.448 12.048 -9.133) 15.187 5.985 ( -2.070 12.315 2.555) 12.746 6.022 ( -4.001 9.199 -0.301) 10.036 6.053 ( -1.790 6.157 3.799) 7.453 6.169 ( -2.677 15.557 -3.957) 16.274 6.309 ( -7.286 3.138 -0.071) 7.934 6.374 ( -1.247 1.079 -5.081) 5.341 6.661 ( -0.689 1.772 6.350) 6.628 6.749 ( 1.411 0.997 -1.569) 2.334 7.045 ( 2.447 6.588 4.533) 8.364 7.117 ( 4.039 4.835 -1.855) 6.568 7.328 ( -6.811 2.935 1.821) 7.637 7.389 ( -8.518 0.308 -3.447) 9.194 8.059 ( 8.120 -5.358 0.489) 9.741 8.083 ( 5.605 -4.813 -1.509) 7.541 8.194 ( 9.543 -11.307 2.664) 15.034 8.258 ( 11.002 -14.306 -2.877) 18.275 10.969 ( 0.628 0.545 4.379) 4.457 11.067 ( 1.551 -1.079 -4.335) 4.728 11.440 ( -2.482 -3.123 1.167) 4.156 11.466 ( -2.396 -2.648 -1.160) 3.755 11.674 ( -0.262 -11.626 3.678) 12.197 11.754 ( 0.880 -11.613 -3.414) 12.137 14.925 ( -1.547 8.218 0.282) 8.367 14.931 ( -1.584 8.405 -0.282) 8.557 16.249 ( -4.786 3.697 0.447) 6.064 16.260 ( -4.632 1.826 -0.467) 5.000 16.756 ( 4.732 -8.096 1.327) 9.471 16.786 ( 5.252 -6.844 -1.293) 8.724 19.090 ( -1.082 2.820 0.012) 3.020 19.090 ( -1.139 2.909 -0.012) 3.124 19.323 ( 1.124 -1.803 0.529) 2.190 19.335 ( 1.229 -1.927 -0.521) 2.344 39.182 ( 0.317 -0.549 0.512) 0.815 39.193 ( 0.539 -0.833 -0.520) 1.120 61.671 ( -1.331 -4.010 0.451) 4.249 61.681 ( -1.818 -3.763 -0.441) 4.202 ======================= Grid point 341 (57/60) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.941 ( 9.191 15.919 2.595) 18.564 3.997 ( 7.599 13.162 -2.398) 15.386 4.544 ( 13.204 22.870 7.408) 27.427 4.699 ( 8.420 14.585 -4.597) 17.457 4.840 ( 7.296 12.637 -0.547) 14.603 4.891 ( -2.628 -4.553 -3.205) 6.157 5.902 ( 8.357 14.474 1.580) 16.788 5.935 ( 7.653 13.256 -1.563) 15.386 6.033 ( 3.762 6.516 2.753) 8.012 6.108 ( 2.986 5.172 -4.225) 7.316 6.413 ( 1.157 2.004 0.170) 2.320 6.478 ( 2.333 4.042 -4.984) 6.828 6.639 ( 2.786 4.826 5.252) 7.657 6.672 ( 2.055 3.560 2.222) 4.673 6.968 ( 1.647 2.852 2.334) 4.037 7.017 ( 1.266 2.193 -1.899) 3.165 7.514 ( 0.365 0.632 3.587) 3.661 7.594 ( 0.492 0.852 -3.350) 3.492 7.812 ( 1.773 3.071 3.042) 4.672 7.902 ( -0.454 -0.787 -5.200) 5.279 7.962 ( 1.129 1.955 2.246) 3.184 8.005 ( -0.709 -1.228 -1.303) 1.926 10.962 ( -1.390 -2.407 3.675) 4.607 11.041 ( -1.382 -2.394 -3.291) 4.298 11.607 ( -5.445 -9.431 0.486) 10.901 11.620 ( -4.792 -8.300 -0.617) 9.604 11.861 ( -8.829 -15.292 1.524) 17.723 11.896 ( -7.828 -13.559 -1.597) 15.738 14.850 ( 4.942 8.560 0.184) 9.886 14.854 ( 5.112 8.854 -0.197) 10.226 16.495 ( -1.465 -2.538 1.299) 3.205 16.529 ( -1.001 -1.734 -1.787) 2.684 16.578 ( -1.593 -2.759 0.262) 3.197 16.579 ( -2.049 -3.549 0.252) 4.106 19.089 ( 1.343 2.326 0.060) 2.686 19.090 ( 1.367 2.367 -0.063) 2.734 19.305 ( -0.391 -0.677 0.374) 0.866 19.313 ( -0.336 -0.582 -0.367) 0.766 39.177 ( -0.110 -0.191 0.279) 0.356 39.184 ( -0.071 -0.122 -0.301) 0.332 61.804 ( -5.567 -9.642 1.266) 11.206 61.833 ( -6.068 -10.510 -1.233) 12.198 ======================= Grid point 342 (58/60) ======================= q-point: ( 0.31 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.214 ( 6.591 11.744 0.781) 13.490 4.231 ( 5.979 10.273 -0.753) 11.910 4.683 ( -5.100 0.710 2.151) 5.581 4.729 ( -4.886 -2.950 -2.185) 6.111 4.970 ( 6.153 14.969 11.462) 19.832 5.256 ( 7.145 23.806 -14.567) 28.810 6.002 ( 1.116 1.363 1.116) 2.085 6.041 ( 0.635 0.877 -2.210) 2.461 6.253 ( 2.528 8.660 1.622) 9.166 6.264 ( 3.265 13.991 3.582) 14.807 6.427 ( -2.752 3.817 1.833) 5.050 6.566 ( -2.644 14.461 -7.091) 16.322 6.707 ( -1.031 4.180 3.293) 5.420 6.734 ( 2.034 2.576 1.219) 3.502 7.063 ( 3.572 7.205 1.994) 8.285 7.093 ( 3.986 4.937 -0.650) 6.379 7.461 ( -6.147 -0.341 1.968) 6.463 7.519 ( -6.794 -2.625 -3.209) 7.959 7.870 ( 5.711 -4.813 2.104) 7.759 7.921 ( 5.853 -5.535 -2.432) 8.415 7.975 ( 4.200 -10.765 0.366) 11.561 7.984 ( 3.417 -5.900 -0.383) 6.829 10.973 ( 1.452 3.130 3.322) 4.790 11.047 ( 1.663 2.173 -3.300) 4.287 11.452 ( -3.700 -5.465 1.338) 6.733 11.483 ( -3.498 -4.592 -1.407) 5.942 11.590 ( -5.265 -14.179 2.800) 15.382 11.651 ( -4.290 -13.890 -2.644) 14.775 15.000 ( 2.369 8.059 0.350) 8.407 15.007 ( 2.390 8.172 -0.352) 8.521 16.384 ( -7.851 0.412 0.195) 7.864 16.389 ( -7.132 2.250 -0.267) 7.483 16.590 ( 5.128 -7.189 1.411) 8.942 16.621 ( 5.929 -5.597 -1.316) 8.259 19.129 ( 0.196 2.961 0.091) 2.969 19.131 ( 0.170 3.058 -0.093) 3.064 19.290 ( 0.247 -1.850 0.409) 1.911 19.300 ( 0.304 -1.943 -0.403) 2.007 39.174 ( 0.043 -0.378 0.295) 0.482 39.180 ( 0.110 -0.543 -0.303) 0.631 61.661 ( -2.705 -5.124 0.812) 5.851 61.680 ( -2.981 -5.133 -0.801) 5.990 ======================= Grid point 343 (59/60) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.350 ( -3.502 6.065 0.037) 7.004 4.355 ( -3.166 5.484 -0.440) 6.348 4.617 ( -0.044 0.077 1.352) 1.355 4.645 ( 1.060 -1.836 -1.145) 2.410 5.107 ( -6.396 11.077 13.217) 18.393 5.445 ( -9.839 17.041 -17.843) 26.563 6.024 ( 0.021 -0.037 1.400) 1.401 6.040 ( 0.035 -0.060 0.419) 0.425 6.306 ( -0.953 1.650 -0.156) 1.911 6.368 ( 0.250 -0.433 -5.133) 5.157 6.416 ( -10.093 17.481 12.314) 23.645 6.631 ( -11.851 20.527 -7.899) 24.984 6.709 ( -1.624 2.813 4.365) 5.441 6.765 ( -0.339 0.587 -0.676) 0.957 7.163 ( -2.794 4.839 2.527) 6.132 7.195 ( -1.480 2.563 -0.296) 2.974 7.379 ( -1.216 2.107 0.060) 2.434 7.399 ( -0.607 1.051 -1.602) 2.010 7.899 ( 6.075 -10.522 3.062) 12.529 7.948 ( 8.968 -15.533 -0.046) 17.936 7.962 ( 5.776 -10.005 -0.647) 11.571 7.971 ( 3.713 -6.431 -2.821) 7.943 11.019 ( -2.381 4.124 3.011) 5.634 11.089 ( -1.794 3.108 -3.310) 4.882 11.390 ( 1.108 -1.920 1.570) 2.716 11.425 ( 0.897 -1.554 -1.502) 2.340 11.459 ( 5.602 -9.703 3.441) 11.721 11.533 ( 5.927 -10.266 -3.114) 12.256 15.063 ( -3.087 5.348 0.371) 6.186 15.072 ( -3.102 5.373 -0.364) 6.214 16.315 ( -2.273 3.936 0.800) 4.615 16.336 ( -2.975 5.153 -1.076) 6.047 16.598 ( 4.456 -7.718 2.173) 9.173 16.644 ( 4.269 -7.394 -1.878) 8.742 19.147 ( -1.633 2.829 0.103) 3.268 19.149 ( -1.700 2.944 -0.103) 3.401 19.282 ( 1.302 -2.255 0.405) 2.635 19.291 ( 1.388 -2.404 -0.401) 2.804 39.172 ( 0.221 -0.383 0.281) 0.524 39.178 ( 0.348 -0.602 -0.286) 0.751 61.613 ( 1.118 -1.936 0.718) 2.348 61.629 ( 0.949 -1.644 -0.712) 2.028 ======================= Grid point 359 (60/60) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.418 ( 5.050 8.748 0.023) 10.101 4.419 ( 4.898 8.484 -0.012) 9.796 4.602 ( -3.529 -6.113 0.397) 7.069 4.612 ( -4.078 -7.064 -0.459) 8.169 5.228 ( 4.492 7.780 15.204) 17.660 5.627 ( 6.334 10.972 -21.764) 25.183 6.022 ( 0.539 0.934 2.072) 2.335 6.041 ( -0.320 -0.554 0.801) 1.025 6.323 ( 0.984 1.705 -1.771) 2.648 6.357 ( -0.444 -0.769 -4.488) 4.575 6.623 ( 5.526 9.572 15.280) 18.858 6.743 ( 1.331 2.306 1.940) 3.294 6.763 ( 0.432 0.748 1.365) 1.616 6.888 ( 5.972 10.343 -8.677) 14.762 7.206 ( 3.520 6.098 0.659) 7.072 7.214 ( 3.777 6.541 -0.151) 7.555 7.400 ( -3.000 -5.196 0.443) 6.017 7.419 ( -3.424 -5.931 -1.204) 6.954 7.756 ( -2.967 -5.138 2.735) 6.533 7.766 ( -4.028 -6.976 3.043) 8.611 7.859 ( -0.846 -1.466 -1.939) 2.573 7.888 ( -1.966 -3.405 -3.339) 5.158 11.083 ( 4.199 7.272 2.485) 8.758 11.143 ( 3.799 6.580 -2.948) 8.150 11.337 ( -6.064 -10.503 2.949) 12.482 11.375 ( -1.263 -2.187 1.899) 3.160 11.397 ( -6.309 -10.927 -2.389) 12.842 11.420 ( -1.055 -1.827 -1.956) 2.876 15.118 ( 1.961 3.396 0.374) 3.939 15.126 ( 1.945 3.369 -0.365) 3.907 16.388 ( 0.121 0.210 0.926) 0.958 16.414 ( 0.118 0.204 -1.579) 1.597 16.495 ( -1.111 -1.924 2.161) 3.099 16.534 ( -1.674 -2.899 -1.489) 3.663 19.184 ( 1.419 2.457 0.176) 2.843 19.188 ( 1.460 2.529 -0.173) 2.925 19.250 ( -1.170 -2.027 0.306) 2.360 19.257 ( -1.249 -2.164 -0.306) 2.517 39.168 ( -0.091 -0.158 0.180) 0.256 39.172 ( -0.138 -0.239 -0.184) 0.332 61.594 ( -0.985 -1.706 0.856) 2.148 61.614 ( -0.951 -1.647 -0.852) 2.084 =================== 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 3/32256 10.0 1748.664 1748.664 219.259 0.000 -0.000 -0.000 3/32256 20.0 1273.542 1273.542 285.887 0.000 -0.000 -0.000 3/32256 30.0 643.953 643.953 199.592 0.000 -0.000 -0.000 3/32256 40.0 315.057 315.057 113.206 -0.000 -0.000 -0.000 3/32256 50.0 178.121 178.121 68.133 -0.000 -0.000 -0.000 3/32256 60.0 116.891 116.891 45.847 -0.000 -0.000 -0.000 3/32256 70.0 85.139 85.139 33.682 -0.000 -0.000 -0.000 3/32256 80.0 66.369 66.369 26.307 -0.000 -0.000 -0.000 3/32256 90.0 54.143 54.143 21.451 -0.000 -0.000 -0.000 3/32256 100.0 45.608 45.608 18.050 -0.000 -0.000 -0.000 3/32256 110.0 39.344 39.344 15.553 -0.000 -0.000 -0.000 3/32256 120.0 34.570 34.570 13.652 -0.000 -0.000 -0.000 3/32256 130.0 30.827 30.827 12.161 -0.000 -0.000 -0.000 3/32256 140.0 27.827 27.827 10.963 -0.000 -0.000 -0.000 3/32256 150.0 25.383 25.383 9.982 -0.000 -0.000 -0.000 3/32256 160.0 23.370 23.370 9.164 -0.000 -0.000 -0.000 3/32256 170.0 21.699 21.699 8.472 -0.000 -0.000 -0.000 3/32256 180.0 20.309 20.309 7.880 -0.000 -0.000 -0.000 3/32256 190.0 19.153 19.153 7.367 -0.000 -0.000 -0.000 3/32256 200.0 18.196 18.196 6.919 -0.000 -0.000 -0.000 3/32256 210.0 17.411 17.411 6.525 -0.000 -0.000 -0.000 3/32256 220.0 16.775 16.775 6.174 -0.000 -0.000 -0.000 3/32256 230.0 16.269 16.269 5.861 -0.000 -0.000 -0.000 3/32256 240.0 15.876 15.876 5.579 -0.000 -0.000 -0.000 3/32256 250.0 15.580 15.580 5.324 -0.000 -0.000 -0.000 3/32256 260.0 15.370 15.370 5.092 -0.000 -0.000 -0.000 3/32256 270.0 15.233 15.233 4.881 -0.000 -0.000 -0.000 3/32256 280.0 15.158 15.158 4.687 -0.000 -0.000 -0.000 3/32256 290.0 15.136 15.136 4.509 -0.000 -0.000 -0.000 3/32256 300.0 15.157 15.157 4.345 -0.000 -0.000 -0.000 3/32256 310.0 15.215 15.215 4.193 -0.000 -0.000 -0.000 3/32256 320.0 15.302 15.302 4.052 -0.000 -0.000 -0.000 3/32256 330.0 15.413 15.413 3.921 -0.000 -0.000 -0.000 3/32256 340.0 15.541 15.541 3.799 -0.000 -0.000 -0.000 3/32256 350.0 15.682 15.682 3.685 -0.000 -0.000 -0.000 3/32256 360.0 15.832 15.832 3.578 -0.000 -0.000 -0.000 3/32256 370.0 15.988 15.988 3.478 -0.000 -0.000 -0.000 3/32256 380.0 16.146 16.146 3.385 -0.000 -0.000 -0.000 3/32256 390.0 16.305 16.305 3.297 -0.000 -0.000 -0.000 3/32256 400.0 16.461 16.461 3.214 -0.000 -0.000 -0.000 3/32256 410.0 16.614 16.614 3.136 -0.000 -0.000 -0.000 3/32256 420.0 16.762 16.762 3.063 -0.000 -0.000 -0.000 3/32256 430.0 16.904 16.904 2.993 -0.000 -0.000 -0.000 3/32256 440.0 17.039 17.039 2.928 -0.000 -0.000 -0.000 3/32256 450.0 17.166 17.166 2.866 -0.000 -0.000 -0.000 3/32256 460.0 17.284 17.284 2.807 -0.000 -0.000 -0.000 3/32256 470.0 17.395 17.395 2.752 -0.000 -0.000 -0.000 3/32256 480.0 17.497 17.497 2.699 -0.000 -0.000 -0.000 3/32256 490.0 17.589 17.589 2.649 -0.000 -0.000 -0.000 3/32256 500.0 17.674 17.674 2.601 -0.000 -0.000 -0.000 3/32256 510.0 17.749 17.749 2.556 -0.000 -0.000 -0.000 3/32256 520.0 17.816 17.816 2.513 -0.000 -0.000 -0.000 3/32256 530.0 17.874 17.874 2.472 -0.000 -0.000 -0.000 3/32256 540.0 17.924 17.924 2.433 -0.000 -0.000 -0.000 3/32256 550.0 17.967 17.967 2.396 -0.000 -0.000 -0.000 3/32256 560.0 18.001 18.001 2.361 -0.000 -0.000 -0.000 3/32256 570.0 18.028 18.028 2.327 -0.000 -0.000 -0.000 3/32256 580.0 18.049 18.049 2.294 -0.000 -0.000 -0.000 3/32256 590.0 18.062 18.062 2.263 -0.000 -0.000 -0.000 3/32256 600.0 18.069 18.069 2.233 -0.000 -0.000 -0.000 3/32256 610.0 18.070 18.070 2.205 -0.000 -0.000 -0.000 3/32256 620.0 18.065 18.065 2.177 -0.000 -0.000 -0.000 3/32256 630.0 18.054 18.054 2.151 -0.000 -0.000 -0.000 3/32256 640.0 18.039 18.039 2.126 -0.000 -0.000 -0.000 3/32256 650.0 18.018 18.018 2.102 -0.000 -0.000 -0.000 3/32256 660.0 17.993 17.993 2.078 -0.000 -0.000 -0.000 3/32256 670.0 17.963 17.963 2.056 -0.000 -0.000 -0.000 3/32256 680.0 17.929 17.929 2.034 -0.000 -0.000 -0.000 3/32256 690.0 17.892 17.892 2.013 -0.000 -0.000 -0.000 3/32256 700.0 17.850 17.850 1.993 -0.000 -0.000 -0.000 3/32256 710.0 17.806 17.806 1.973 -0.000 -0.000 -0.000 3/32256 720.0 17.758 17.758 1.954 -0.000 -0.000 -0.000 3/32256 730.0 17.707 17.707 1.936 -0.000 -0.000 -0.000 3/32256 740.0 17.654 17.654 1.918 -0.000 -0.000 -0.000 3/32256 750.0 17.598 17.598 1.901 -0.000 -0.000 -0.000 3/32256 760.0 17.539 17.539 1.885 -0.000 -0.000 -0.000 3/32256 770.0 17.479 17.479 1.868 -0.000 -0.000 -0.000 3/32256 780.0 17.416 17.416 1.853 -0.000 -0.000 -0.000 3/32256 790.0 17.352 17.352 1.837 -0.000 -0.000 -0.000 3/32256 800.0 17.286 17.286 1.822 -0.000 -0.000 -0.000 3/32256 810.0 17.218 17.218 1.808 -0.000 -0.000 -0.000 3/32256 820.0 17.149 17.149 1.794 -0.000 -0.000 -0.000 3/32256 830.0 17.079 17.079 1.780 -0.000 -0.000 -0.000 3/32256 840.0 17.007 17.007 1.767 -0.000 -0.000 -0.000 3/32256 850.0 16.934 16.934 1.754 -0.000 -0.000 -0.000 3/32256 860.0 16.861 16.861 1.741 -0.000 -0.000 -0.000 3/32256 870.0 16.786 16.786 1.729 -0.000 -0.000 -0.000 3/32256 880.0 16.711 16.711 1.716 -0.000 -0.000 -0.000 3/32256 890.0 16.635 16.635 1.705 -0.000 -0.000 -0.000 3/32256 900.0 16.558 16.558 1.693 -0.000 -0.000 -0.000 3/32256 910.0 16.481 16.481 1.681 -0.000 -0.000 -0.000 3/32256 920.0 16.403 16.403 1.670 -0.000 -0.000 -0.000 3/32256 930.0 16.325 16.325 1.659 -0.000 -0.000 -0.000 3/32256 940.0 16.247 16.247 1.649 -0.000 -0.000 -0.000 3/32256 950.0 16.169 16.169 1.638 -0.000 -0.000 -0.000 3/32256 960.0 16.090 16.090 1.628 -0.000 -0.000 -0.000 3/32256 970.0 16.011 16.011 1.618 -0.000 -0.000 -0.000 3/32256 980.0 15.932 15.932 1.608 -0.000 -0.000 -0.000 3/32256 990.0 15.853 15.853 1.598 -0.000 -0.000 -0.000 3/32256 1000.0 15.774 15.774 1.588 -0.000 -0.000 -0.000 3/32256 Thermal conductivity related properties were written into "kappa-m16163.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:23:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|