----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:30:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.081442020000000 2.081442020000000 6.636019495000000 b 2.081442020000000 -2.081442020000000 6.636019495000000 c 2.081442020000000 2.081442020000000 -6.636019495000000 Atomic positions (fractional): *1 O 0.84383818148797 0.84383818148797 0.00000000000000 15.999 2 O 0.15616181851203 0.15616181851203 0.00000000000000 15.999 *3 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 4 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 *5 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 *6 Ba 0.64570541025927 0.64570541025927 0.00000000000000 137.327 7 Ba 0.35429458974073 0.35429458974073 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.162884040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.162884040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.272038990000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.34383818148797 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.15616181851203 15.999 > 2 *3 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 4 5 O 0.00000000000000 0.00000000000000 0.84383818148797 15.999 > 1 6 O 0.50000000000000 0.50000000000000 0.65616181851203 15.999 > 2 7 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 3 8 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 4 *9 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 5 10 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 5 *11 Ba 0.50000000000000 0.50000000000000 0.14570541025927 137.327 > 6 12 Ba 0.00000000000000 0.00000000000000 0.35429458974073 137.327 > 7 13 Ba 0.00000000000000 0.00000000000000 0.64570541025927 137.327 > 6 14 Ba 0.50000000000000 0.50000000000000 0.85429458974073 137.327 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.488652119999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.488652119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.272038990000000 Atomic positions (fractional): *1 O 0.16666666666667 0.16666666666667 0.34383818148797 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.34383818148797 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.34383818148797 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.34383818148797 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.34383818148797 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.34383818148797 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.34383818148797 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.34383818148797 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.34383818148797 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.15616181851203 15.999 > 2 11 O 0.33333333333333 0.00000000000000 0.15616181851203 15.999 > 2 12 O 0.66666666666667 0.00000000000000 0.15616181851203 15.999 > 2 13 O 0.00000000000000 0.33333333333333 0.15616181851203 15.999 > 2 14 O 0.33333333333333 0.33333333333333 0.15616181851203 15.999 > 2 15 O 0.66666666666667 0.33333333333333 0.15616181851203 15.999 > 2 16 O 0.00000000000000 0.66666666666667 0.15616181851203 15.999 > 2 17 O 0.33333333333333 0.66666666666667 0.15616181851203 15.999 > 2 18 O 0.66666666666667 0.66666666666667 0.15616181851203 15.999 > 2 *19 O 0.16666666666667 0.00000000000000 0.00000000000000 15.999 > 3 20 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 3 21 O 0.83333333333333 0.00000000000000 0.00000000000000 15.999 > 3 22 O 0.16666666666667 0.33333333333333 0.00000000000000 15.999 > 3 23 O 0.50000000000000 0.33333333333333 0.00000000000000 15.999 > 3 24 O 0.83333333333333 0.33333333333333 0.00000000000000 15.999 > 3 25 O 0.16666666666667 0.66666666666667 0.00000000000000 15.999 > 3 26 O 0.50000000000000 0.66666666666667 0.00000000000000 15.999 > 3 27 O 0.83333333333333 0.66666666666667 0.00000000000000 15.999 > 3 28 O 0.00000000000000 0.16666666666667 0.00000000000000 15.999 > 4 29 O 0.33333333333333 0.16666666666667 0.00000000000000 15.999 > 4 30 O 0.66666666666667 0.16666666666667 0.00000000000000 15.999 > 4 31 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 4 32 O 0.33333333333333 0.50000000000000 0.00000000000000 15.999 > 4 33 O 0.66666666666667 0.50000000000000 0.00000000000000 15.999 > 4 34 O 0.00000000000000 0.83333333333333 0.00000000000000 15.999 > 4 35 O 0.33333333333333 0.83333333333333 0.00000000000000 15.999 > 4 36 O 0.66666666666667 0.83333333333333 0.00000000000000 15.999 > 4 37 O 0.00000000000000 0.00000000000000 0.84383818148797 15.999 > 1 38 O 0.33333333333333 0.00000000000000 0.84383818148797 15.999 > 1 39 O 0.66666666666667 0.00000000000000 0.84383818148797 15.999 > 1 40 O 0.00000000000000 0.33333333333333 0.84383818148797 15.999 > 1 41 O 0.33333333333333 0.33333333333333 0.84383818148797 15.999 > 1 42 O 0.66666666666667 0.33333333333333 0.84383818148797 15.999 > 1 43 O 0.00000000000000 0.66666666666667 0.84383818148797 15.999 > 1 44 O 0.33333333333333 0.66666666666667 0.84383818148797 15.999 > 1 45 O 0.66666666666667 0.66666666666667 0.84383818148797 15.999 > 1 46 O 0.16666666666667 0.16666666666667 0.65616181851203 15.999 > 2 47 O 0.50000000000000 0.16666666666667 0.65616181851203 15.999 > 2 48 O 0.83333333333333 0.16666666666667 0.65616181851203 15.999 > 2 49 O 0.16666666666667 0.50000000000000 0.65616181851203 15.999 > 2 50 O 0.50000000000000 0.50000000000000 0.65616181851203 15.999 > 2 51 O 0.83333333333333 0.50000000000000 0.65616181851203 15.999 > 2 52 O 0.16666666666667 0.83333333333333 0.65616181851203 15.999 > 2 53 O 0.50000000000000 0.83333333333333 0.65616181851203 15.999 > 2 54 O 0.83333333333333 0.83333333333333 0.65616181851203 15.999 > 2 55 O 0.00000000000000 0.16666666666667 0.50000000000000 15.999 > 3 56 O 0.33333333333333 0.16666666666667 0.50000000000000 15.999 > 3 57 O 0.66666666666667 0.16666666666667 0.50000000000000 15.999 > 3 58 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 3 59 O 0.33333333333333 0.50000000000000 0.50000000000000 15.999 > 3 60 O 0.66666666666667 0.50000000000000 0.50000000000000 15.999 > 3 61 O 0.00000000000000 0.83333333333333 0.50000000000000 15.999 > 3 62 O 0.33333333333333 0.83333333333333 0.50000000000000 15.999 > 3 63 O 0.66666666666667 0.83333333333333 0.50000000000000 15.999 > 3 64 O 0.16666666666667 0.00000000000000 0.50000000000000 15.999 > 4 65 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 4 66 O 0.83333333333333 0.00000000000000 0.50000000000000 15.999 > 4 67 O 0.16666666666667 0.33333333333333 0.50000000000000 15.999 > 4 68 O 0.50000000000000 0.33333333333333 0.50000000000000 15.999 > 4 69 O 0.83333333333333 0.33333333333333 0.50000000000000 15.999 > 4 70 O 0.16666666666667 0.66666666666667 0.50000000000000 15.999 > 4 71 O 0.50000000000000 0.66666666666667 0.50000000000000 15.999 > 4 72 O 0.83333333333333 0.66666666666667 0.50000000000000 15.999 > 4 *73 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 5 74 Sn 0.33333333333333 0.00000000000000 0.00000000000000 118.710 > 5 75 Sn 0.66666666666667 0.00000000000000 0.00000000000000 118.710 > 5 76 Sn 0.00000000000000 0.33333333333333 0.00000000000000 118.710 > 5 77 Sn 0.33333333333333 0.33333333333333 0.00000000000000 118.710 > 5 78 Sn 0.66666666666667 0.33333333333333 0.00000000000000 118.710 > 5 79 Sn 0.00000000000000 0.66666666666667 0.00000000000000 118.710 > 5 80 Sn 0.33333333333333 0.66666666666667 0.00000000000000 118.710 > 5 81 Sn 0.66666666666667 0.66666666666667 0.00000000000000 118.710 > 5 82 Sn 0.16666666666667 0.16666666666667 0.50000000000000 118.710 > 5 83 Sn 0.50000000000000 0.16666666666667 0.50000000000000 118.710 > 5 84 Sn 0.83333333333333 0.16666666666667 0.50000000000000 118.710 > 5 85 Sn 0.16666666666667 0.50000000000000 0.50000000000000 118.710 > 5 86 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 5 87 Sn 0.83333333333333 0.50000000000000 0.50000000000000 118.710 > 5 88 Sn 0.16666666666667 0.83333333333333 0.50000000000000 118.710 > 5 89 Sn 0.50000000000000 0.83333333333333 0.50000000000000 118.710 > 5 90 Sn 0.83333333333333 0.83333333333333 0.50000000000000 118.710 > 5 *91 Ba 0.16666666666667 0.16666666666667 0.14570541025927 137.327 > 6 92 Ba 0.50000000000000 0.16666666666667 0.14570541025927 137.327 > 6 93 Ba 0.83333333333333 0.16666666666667 0.14570541025927 137.327 > 6 94 Ba 0.16666666666667 0.50000000000000 0.14570541025927 137.327 > 6 95 Ba 0.50000000000000 0.50000000000000 0.14570541025927 137.327 > 6 96 Ba 0.83333333333333 0.50000000000000 0.14570541025927 137.327 > 6 97 Ba 0.16666666666667 0.83333333333333 0.14570541025927 137.327 > 6 98 Ba 0.50000000000000 0.83333333333333 0.14570541025927 137.327 > 6 99 Ba 0.83333333333333 0.83333333333333 0.14570541025927 137.327 > 6 100 Ba 0.00000000000000 0.00000000000000 0.35429458974073 137.327 > 7 101 Ba 0.33333333333333 0.00000000000000 0.35429458974073 137.327 > 7 102 Ba 0.66666666666667 0.00000000000000 0.35429458974073 137.327 > 7 103 Ba 0.00000000000000 0.33333333333333 0.35429458974073 137.327 > 7 104 Ba 0.33333333333333 0.33333333333333 0.35429458974073 137.327 > 7 105 Ba 0.66666666666667 0.33333333333333 0.35429458974073 137.327 > 7 106 Ba 0.00000000000000 0.66666666666667 0.35429458974073 137.327 > 7 107 Ba 0.33333333333333 0.66666666666667 0.35429458974073 137.327 > 7 108 Ba 0.66666666666667 0.66666666666667 0.35429458974073 137.327 > 7 109 Ba 0.00000000000000 0.00000000000000 0.64570541025927 137.327 > 6 110 Ba 0.33333333333333 0.00000000000000 0.64570541025927 137.327 > 6 111 Ba 0.66666666666667 0.00000000000000 0.64570541025927 137.327 > 6 112 Ba 0.00000000000000 0.33333333333333 0.64570541025927 137.327 > 6 113 Ba 0.33333333333333 0.33333333333333 0.64570541025927 137.327 > 6 114 Ba 0.66666666666667 0.33333333333333 0.64570541025927 137.327 > 6 115 Ba 0.00000000000000 0.66666666666667 0.64570541025927 137.327 > 6 116 Ba 0.33333333333333 0.66666666666667 0.64570541025927 137.327 > 6 117 Ba 0.66666666666667 0.66666666666667 0.64570541025927 137.327 > 6 118 Ba 0.16666666666667 0.16666666666667 0.85429458974073 137.327 > 7 119 Ba 0.50000000000000 0.16666666666667 0.85429458974073 137.327 > 7 120 Ba 0.83333333333333 0.16666666666667 0.85429458974073 137.327 > 7 121 Ba 0.16666666666667 0.50000000000000 0.85429458974073 137.327 > 7 122 Ba 0.50000000000000 0.50000000000000 0.85429458974073 137.327 > 7 123 Ba 0.83333333333333 0.50000000000000 0.85429458974073 137.327 > 7 124 Ba 0.16666666666667 0.83333333333333 0.85429458974073 137.327 > 7 125 Ba 0.50000000000000 0.83333333333333 0.85429458974073 137.327 > 7 126 Ba 0.83333333333333 0.83333333333333 0.85429458974073 137.327 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3446095 0.0000000 0.0000000 0.0000000 4.3446095 0.0000000 0.0000000 0.0000000 4.4691513 -------------------------- Born effective charges -------------------------- 1 O -2.1046335 0.0000000 0.0000000 0.0000000 -2.1046335 0.0000000 0.0000000 0.0000000 -2.8432201 2 O -2.1046335 0.0000000 0.0000000 0.0000000 -2.1046335 0.0000000 0.0000000 0.0000000 -2.8432201 3 O -3.2571549 0.0000000 0.0000000 0.0000000 -2.0495304 0.0000000 0.0000000 0.0000000 -1.8158165 4 O -2.0495304 0.0000000 0.0000000 0.0000000 -3.2571549 0.0000000 0.0000000 0.0000000 -1.8158165 5 Sn 4.3959584 0.0000000 0.0000000 0.0000000 4.3959584 0.0000000 0.0000000 0.0000000 3.5249294 6 Ba 2.5599970 0.0000000 0.0000000 0.0000000 2.5599970 0.0000000 0.0000000 0.0000000 2.8965719 7 Ba 2.5599970 0.0000000 0.0000000 0.0000000 2.5599970 0.0000000 0.0000000 0.0000000 2.8965719 ---------------------------------------------------------------------------- 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: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 80 / 80 - Time: 0.286 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.317 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:30:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:30:10]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.081442020000000 2.081442020000000 6.636019495000000 b 2.081442020000000 -2.081442020000000 6.636019495000000 c 2.081442020000000 2.081442020000000 -6.636019495000000 Atomic positions (fractional): 1 O 0.84383818148797 0.84383818148797 0.00000000000000 15.999 2 O 0.15616181851203 0.15616181851203 0.00000000000000 15.999 3 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 4 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 5 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 6 Ba 0.64570541025927 0.64570541025927 0.00000000000000 137.327 7 Ba 0.35429458974073 0.35429458974073 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.488652119999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.488652119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.272038990000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.34383818148797 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.34383818148797 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.34383818148797 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.34383818148797 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.34383818148797 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.34383818148797 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.34383818148797 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.34383818148797 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.34383818148797 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.15616181851203 15.999 > 10 11 O 0.33333333333333 0.00000000000000 0.15616181851203 15.999 > 10 12 O 0.66666666666667 0.00000000000000 0.15616181851203 15.999 > 10 13 O 0.00000000000000 0.33333333333333 0.15616181851203 15.999 > 10 14 O 0.33333333333333 0.33333333333333 0.15616181851203 15.999 > 10 15 O 0.66666666666667 0.33333333333333 0.15616181851203 15.999 > 10 16 O 0.00000000000000 0.66666666666667 0.15616181851203 15.999 > 10 17 O 0.33333333333333 0.66666666666667 0.15616181851203 15.999 > 10 18 O 0.66666666666667 0.66666666666667 0.15616181851203 15.999 > 10 19 O 0.16666666666667 0.00000000000000 0.00000000000000 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.00000000000000 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.00000000000000 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.00000000000000 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.00000000000000 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.00000000000000 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.00000000000000 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.00000000000000 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.00000000000000 15.999 > 28 29 O 0.33333333333333 0.16666666666667 0.00000000000000 15.999 > 28 30 O 0.66666666666667 0.16666666666667 0.00000000000000 15.999 > 28 31 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 28 32 O 0.33333333333333 0.50000000000000 0.00000000000000 15.999 > 28 33 O 0.66666666666667 0.50000000000000 0.00000000000000 15.999 > 28 34 O 0.00000000000000 0.83333333333333 0.00000000000000 15.999 > 28 35 O 0.33333333333333 0.83333333333333 0.00000000000000 15.999 > 28 36 O 0.66666666666667 0.83333333333333 0.00000000000000 15.999 > 28 37 O 0.00000000000000 0.00000000000000 0.84383818148797 15.999 > 1 38 O 0.33333333333333 0.00000000000000 0.84383818148797 15.999 > 1 39 O 0.66666666666667 0.00000000000000 0.84383818148797 15.999 > 1 40 O 0.00000000000000 0.33333333333333 0.84383818148797 15.999 > 1 41 O 0.33333333333333 0.33333333333333 0.84383818148797 15.999 > 1 42 O 0.66666666666667 0.33333333333333 0.84383818148797 15.999 > 1 43 O 0.00000000000000 0.66666666666667 0.84383818148797 15.999 > 1 44 O 0.33333333333333 0.66666666666667 0.84383818148797 15.999 > 1 45 O 0.66666666666667 0.66666666666667 0.84383818148797 15.999 > 1 46 O 0.16666666666667 0.16666666666667 0.65616181851203 15.999 > 10 47 O 0.50000000000000 0.16666666666667 0.65616181851203 15.999 > 10 48 O 0.83333333333333 0.16666666666667 0.65616181851203 15.999 > 10 49 O 0.16666666666667 0.50000000000000 0.65616181851203 15.999 > 10 50 O 0.50000000000000 0.50000000000000 0.65616181851203 15.999 > 10 51 O 0.83333333333333 0.50000000000000 0.65616181851203 15.999 > 10 52 O 0.16666666666667 0.83333333333333 0.65616181851203 15.999 > 10 53 O 0.50000000000000 0.83333333333333 0.65616181851203 15.999 > 10 54 O 0.83333333333333 0.83333333333333 0.65616181851203 15.999 > 10 55 O 0.00000000000000 0.16666666666667 0.50000000000000 15.999 > 19 56 O 0.33333333333333 0.16666666666667 0.50000000000000 15.999 > 19 57 O 0.66666666666667 0.16666666666667 0.50000000000000 15.999 > 19 58 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 19 59 O 0.33333333333333 0.50000000000000 0.50000000000000 15.999 > 19 60 O 0.66666666666667 0.50000000000000 0.50000000000000 15.999 > 19 61 O 0.00000000000000 0.83333333333333 0.50000000000000 15.999 > 19 62 O 0.33333333333333 0.83333333333333 0.50000000000000 15.999 > 19 63 O 0.66666666666667 0.83333333333333 0.50000000000000 15.999 > 19 64 O 0.16666666666667 0.00000000000000 0.50000000000000 15.999 > 28 65 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 28 66 O 0.83333333333333 0.00000000000000 0.50000000000000 15.999 > 28 67 O 0.16666666666667 0.33333333333333 0.50000000000000 15.999 > 28 68 O 0.50000000000000 0.33333333333333 0.50000000000000 15.999 > 28 69 O 0.83333333333333 0.33333333333333 0.50000000000000 15.999 > 28 70 O 0.16666666666667 0.66666666666667 0.50000000000000 15.999 > 28 71 O 0.50000000000000 0.66666666666667 0.50000000000000 15.999 > 28 72 O 0.83333333333333 0.66666666666667 0.50000000000000 15.999 > 28 73 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 73 74 Sn 0.33333333333333 0.00000000000000 0.00000000000000 118.710 > 73 75 Sn 0.66666666666667 0.00000000000000 0.00000000000000 118.710 > 73 76 Sn 0.00000000000000 0.33333333333333 0.00000000000000 118.710 > 73 77 Sn 0.33333333333333 0.33333333333333 0.00000000000000 118.710 > 73 78 Sn 0.66666666666667 0.33333333333333 0.00000000000000 118.710 > 73 79 Sn 0.00000000000000 0.66666666666667 0.00000000000000 118.710 > 73 80 Sn 0.33333333333333 0.66666666666667 0.00000000000000 118.710 > 73 81 Sn 0.66666666666667 0.66666666666667 0.00000000000000 118.710 > 73 82 Sn 0.16666666666667 0.16666666666667 0.50000000000000 118.710 > 73 83 Sn 0.50000000000000 0.16666666666667 0.50000000000000 118.710 > 73 84 Sn 0.83333333333333 0.16666666666667 0.50000000000000 118.710 > 73 85 Sn 0.16666666666667 0.50000000000000 0.50000000000000 118.710 > 73 86 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 73 87 Sn 0.83333333333333 0.50000000000000 0.50000000000000 118.710 > 73 88 Sn 0.16666666666667 0.83333333333333 0.50000000000000 118.710 > 73 89 Sn 0.50000000000000 0.83333333333333 0.50000000000000 118.710 > 73 90 Sn 0.83333333333333 0.83333333333333 0.50000000000000 118.710 > 73 91 Ba 0.16666666666667 0.16666666666667 0.14570541025927 137.327 > 91 92 Ba 0.50000000000000 0.16666666666667 0.14570541025927 137.327 > 91 93 Ba 0.83333333333333 0.16666666666667 0.14570541025927 137.327 > 91 94 Ba 0.16666666666667 0.50000000000000 0.14570541025927 137.327 > 91 95 Ba 0.50000000000000 0.50000000000000 0.14570541025927 137.327 > 91 96 Ba 0.83333333333333 0.50000000000000 0.14570541025927 137.327 > 91 97 Ba 0.16666666666667 0.83333333333333 0.14570541025927 137.327 > 91 98 Ba 0.50000000000000 0.83333333333333 0.14570541025927 137.327 > 91 99 Ba 0.83333333333333 0.83333333333333 0.14570541025927 137.327 > 91 100 Ba 0.00000000000000 0.00000000000000 0.35429458974073 137.327 > 100 101 Ba 0.33333333333333 0.00000000000000 0.35429458974073 137.327 > 100 102 Ba 0.66666666666667 0.00000000000000 0.35429458974073 137.327 > 100 103 Ba 0.00000000000000 0.33333333333333 0.35429458974073 137.327 > 100 104 Ba 0.33333333333333 0.33333333333333 0.35429458974073 137.327 > 100 105 Ba 0.66666666666667 0.33333333333333 0.35429458974073 137.327 > 100 106 Ba 0.00000000000000 0.66666666666667 0.35429458974073 137.327 > 100 107 Ba 0.33333333333333 0.66666666666667 0.35429458974073 137.327 > 100 108 Ba 0.66666666666667 0.66666666666667 0.35429458974073 137.327 > 100 109 Ba 0.00000000000000 0.00000000000000 0.64570541025927 137.327 > 91 110 Ba 0.33333333333333 0.00000000000000 0.64570541025927 137.327 > 91 111 Ba 0.66666666666667 0.00000000000000 0.64570541025927 137.327 > 91 112 Ba 0.00000000000000 0.33333333333333 0.64570541025927 137.327 > 91 113 Ba 0.33333333333333 0.33333333333333 0.64570541025927 137.327 > 91 114 Ba 0.66666666666667 0.33333333333333 0.64570541025927 137.327 > 91 115 Ba 0.00000000000000 0.66666666666667 0.64570541025927 137.327 > 91 116 Ba 0.33333333333333 0.66666666666667 0.64570541025927 137.327 > 91 117 Ba 0.66666666666667 0.66666666666667 0.64570541025927 137.327 > 91 118 Ba 0.16666666666667 0.16666666666667 0.85429458974073 137.327 > 100 119 Ba 0.50000000000000 0.16666666666667 0.85429458974073 137.327 > 100 120 Ba 0.83333333333333 0.16666666666667 0.85429458974073 137.327 > 100 121 Ba 0.16666666666667 0.50000000000000 0.85429458974073 137.327 > 100 122 Ba 0.50000000000000 0.50000000000000 0.85429458974073 137.327 > 100 123 Ba 0.83333333333333 0.50000000000000 0.85429458974073 137.327 > 100 124 Ba 0.16666666666667 0.83333333333333 0.85429458974073 137.327 > 100 125 Ba 0.50000000000000 0.83333333333333 0.85429458974073 137.327 > 100 126 Ba 0.83333333333333 0.83333333333333 0.85429458974073 137.327 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3446095 0.0000000 0.0000000 0.0000000 4.3446095 0.0000000 0.0000000 0.0000000 4.4691513 -------------------------- Born effective charges -------------------------- 1 O -2.1046335 0.0000000 0.0000000 0.0000000 -2.1046335 0.0000000 0.0000000 0.0000000 -2.8432201 2 O -2.1046335 0.0000000 0.0000000 0.0000000 -2.1046335 0.0000000 0.0000000 0.0000000 -2.8432201 3 O -3.2571549 0.0000000 0.0000000 0.0000000 -2.0495304 0.0000000 0.0000000 0.0000000 -1.8158165 4 O -2.0495304 0.0000000 0.0000000 0.0000000 -3.2571549 0.0000000 0.0000000 0.0000000 -1.8158165 5 Sn 4.3959584 0.0000000 0.0000000 0.0000000 4.3959584 0.0000000 0.0000000 0.0000000 3.5249294 6 Ba 2.5599970 0.0000000 0.0000000 0.0000000 2.5599970 0.0000000 0.0000000 0.0000000 2.8965719 7 Ba 2.5599970 0.0000000 0.0000000 0.0000000 2.5599970 0.0000000 0.0000000 0.0000000 2.8965719 ---------------------------------------------------------------------------- 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[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:30:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:30:18]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.081442020000000 2.081442020000000 6.636019495000000 b 2.081442020000000 -2.081442020000000 6.636019495000000 c 2.081442020000000 2.081442020000000 -6.636019495000000 Atomic positions (fractional): 1 O 0.84383818148797 0.84383818148797 0.00000000000000 15.999 2 O 0.15616181851203 0.15616181851203 0.00000000000000 15.999 3 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 4 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 5 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 6 Ba 0.64570541025927 0.64570541025927 0.00000000000000 137.327 7 Ba 0.35429458974073 0.35429458974073 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.488652119999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.488652119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.272038990000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.34383818148797 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.34383818148797 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.34383818148797 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.34383818148797 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.34383818148797 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.34383818148797 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.34383818148797 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.34383818148797 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.34383818148797 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.15616181851203 15.999 > 10 11 O 0.33333333333333 0.00000000000000 0.15616181851203 15.999 > 10 12 O 0.66666666666667 0.00000000000000 0.15616181851203 15.999 > 10 13 O 0.00000000000000 0.33333333333333 0.15616181851203 15.999 > 10 14 O 0.33333333333333 0.33333333333333 0.15616181851203 15.999 > 10 15 O 0.66666666666667 0.33333333333333 0.15616181851203 15.999 > 10 16 O 0.00000000000000 0.66666666666667 0.15616181851203 15.999 > 10 17 O 0.33333333333333 0.66666666666667 0.15616181851203 15.999 > 10 18 O 0.66666666666667 0.66666666666667 0.15616181851203 15.999 > 10 19 O 0.16666666666667 0.00000000000000 0.00000000000000 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.00000000000000 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.00000000000000 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.00000000000000 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.00000000000000 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.00000000000000 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.00000000000000 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.00000000000000 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.00000000000000 15.999 > 28 29 O 0.33333333333333 0.16666666666667 0.00000000000000 15.999 > 28 30 O 0.66666666666667 0.16666666666667 0.00000000000000 15.999 > 28 31 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 28 32 O 0.33333333333333 0.50000000000000 0.00000000000000 15.999 > 28 33 O 0.66666666666667 0.50000000000000 0.00000000000000 15.999 > 28 34 O 0.00000000000000 0.83333333333333 0.00000000000000 15.999 > 28 35 O 0.33333333333333 0.83333333333333 0.00000000000000 15.999 > 28 36 O 0.66666666666667 0.83333333333333 0.00000000000000 15.999 > 28 37 O 0.00000000000000 0.00000000000000 0.84383818148797 15.999 > 1 38 O 0.33333333333333 0.00000000000000 0.84383818148797 15.999 > 1 39 O 0.66666666666667 0.00000000000000 0.84383818148797 15.999 > 1 40 O 0.00000000000000 0.33333333333333 0.84383818148797 15.999 > 1 41 O 0.33333333333333 0.33333333333333 0.84383818148797 15.999 > 1 42 O 0.66666666666667 0.33333333333333 0.84383818148797 15.999 > 1 43 O 0.00000000000000 0.66666666666667 0.84383818148797 15.999 > 1 44 O 0.33333333333333 0.66666666666667 0.84383818148797 15.999 > 1 45 O 0.66666666666667 0.66666666666667 0.84383818148797 15.999 > 1 46 O 0.16666666666667 0.16666666666667 0.65616181851203 15.999 > 10 47 O 0.50000000000000 0.16666666666667 0.65616181851203 15.999 > 10 48 O 0.83333333333333 0.16666666666667 0.65616181851203 15.999 > 10 49 O 0.16666666666667 0.50000000000000 0.65616181851203 15.999 > 10 50 O 0.50000000000000 0.50000000000000 0.65616181851203 15.999 > 10 51 O 0.83333333333333 0.50000000000000 0.65616181851203 15.999 > 10 52 O 0.16666666666667 0.83333333333333 0.65616181851203 15.999 > 10 53 O 0.50000000000000 0.83333333333333 0.65616181851203 15.999 > 10 54 O 0.83333333333333 0.83333333333333 0.65616181851203 15.999 > 10 55 O 0.00000000000000 0.16666666666667 0.50000000000000 15.999 > 19 56 O 0.33333333333333 0.16666666666667 0.50000000000000 15.999 > 19 57 O 0.66666666666667 0.16666666666667 0.50000000000000 15.999 > 19 58 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 19 59 O 0.33333333333333 0.50000000000000 0.50000000000000 15.999 > 19 60 O 0.66666666666667 0.50000000000000 0.50000000000000 15.999 > 19 61 O 0.00000000000000 0.83333333333333 0.50000000000000 15.999 > 19 62 O 0.33333333333333 0.83333333333333 0.50000000000000 15.999 > 19 63 O 0.66666666666667 0.83333333333333 0.50000000000000 15.999 > 19 64 O 0.16666666666667 0.00000000000000 0.50000000000000 15.999 > 28 65 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 28 66 O 0.83333333333333 0.00000000000000 0.50000000000000 15.999 > 28 67 O 0.16666666666667 0.33333333333333 0.50000000000000 15.999 > 28 68 O 0.50000000000000 0.33333333333333 0.50000000000000 15.999 > 28 69 O 0.83333333333333 0.33333333333333 0.50000000000000 15.999 > 28 70 O 0.16666666666667 0.66666666666667 0.50000000000000 15.999 > 28 71 O 0.50000000000000 0.66666666666667 0.50000000000000 15.999 > 28 72 O 0.83333333333333 0.66666666666667 0.50000000000000 15.999 > 28 73 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 73 74 Sn 0.33333333333333 0.00000000000000 0.00000000000000 118.710 > 73 75 Sn 0.66666666666667 0.00000000000000 0.00000000000000 118.710 > 73 76 Sn 0.00000000000000 0.33333333333333 0.00000000000000 118.710 > 73 77 Sn 0.33333333333333 0.33333333333333 0.00000000000000 118.710 > 73 78 Sn 0.66666666666667 0.33333333333333 0.00000000000000 118.710 > 73 79 Sn 0.00000000000000 0.66666666666667 0.00000000000000 118.710 > 73 80 Sn 0.33333333333333 0.66666666666667 0.00000000000000 118.710 > 73 81 Sn 0.66666666666667 0.66666666666667 0.00000000000000 118.710 > 73 82 Sn 0.16666666666667 0.16666666666667 0.50000000000000 118.710 > 73 83 Sn 0.50000000000000 0.16666666666667 0.50000000000000 118.710 > 73 84 Sn 0.83333333333333 0.16666666666667 0.50000000000000 118.710 > 73 85 Sn 0.16666666666667 0.50000000000000 0.50000000000000 118.710 > 73 86 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 73 87 Sn 0.83333333333333 0.50000000000000 0.50000000000000 118.710 > 73 88 Sn 0.16666666666667 0.83333333333333 0.50000000000000 118.710 > 73 89 Sn 0.50000000000000 0.83333333333333 0.50000000000000 118.710 > 73 90 Sn 0.83333333333333 0.83333333333333 0.50000000000000 118.710 > 73 91 Ba 0.16666666666667 0.16666666666667 0.14570541025927 137.327 > 91 92 Ba 0.50000000000000 0.16666666666667 0.14570541025927 137.327 > 91 93 Ba 0.83333333333333 0.16666666666667 0.14570541025927 137.327 > 91 94 Ba 0.16666666666667 0.50000000000000 0.14570541025927 137.327 > 91 95 Ba 0.50000000000000 0.50000000000000 0.14570541025927 137.327 > 91 96 Ba 0.83333333333333 0.50000000000000 0.14570541025927 137.327 > 91 97 Ba 0.16666666666667 0.83333333333333 0.14570541025927 137.327 > 91 98 Ba 0.50000000000000 0.83333333333333 0.14570541025927 137.327 > 91 99 Ba 0.83333333333333 0.83333333333333 0.14570541025927 137.327 > 91 100 Ba 0.00000000000000 0.00000000000000 0.35429458974073 137.327 > 100 101 Ba 0.33333333333333 0.00000000000000 0.35429458974073 137.327 > 100 102 Ba 0.66666666666667 0.00000000000000 0.35429458974073 137.327 > 100 103 Ba 0.00000000000000 0.33333333333333 0.35429458974073 137.327 > 100 104 Ba 0.33333333333333 0.33333333333333 0.35429458974073 137.327 > 100 105 Ba 0.66666666666667 0.33333333333333 0.35429458974073 137.327 > 100 106 Ba 0.00000000000000 0.66666666666667 0.35429458974073 137.327 > 100 107 Ba 0.33333333333333 0.66666666666667 0.35429458974073 137.327 > 100 108 Ba 0.66666666666667 0.66666666666667 0.35429458974073 137.327 > 100 109 Ba 0.00000000000000 0.00000000000000 0.64570541025927 137.327 > 91 110 Ba 0.33333333333333 0.00000000000000 0.64570541025927 137.327 > 91 111 Ba 0.66666666666667 0.00000000000000 0.64570541025927 137.327 > 91 112 Ba 0.00000000000000 0.33333333333333 0.64570541025927 137.327 > 91 113 Ba 0.33333333333333 0.33333333333333 0.64570541025927 137.327 > 91 114 Ba 0.66666666666667 0.33333333333333 0.64570541025927 137.327 > 91 115 Ba 0.00000000000000 0.66666666666667 0.64570541025927 137.327 > 91 116 Ba 0.33333333333333 0.66666666666667 0.64570541025927 137.327 > 91 117 Ba 0.66666666666667 0.66666666666667 0.64570541025927 137.327 > 91 118 Ba 0.16666666666667 0.16666666666667 0.85429458974073 137.327 > 100 119 Ba 0.50000000000000 0.16666666666667 0.85429458974073 137.327 > 100 120 Ba 0.83333333333333 0.16666666666667 0.85429458974073 137.327 > 100 121 Ba 0.16666666666667 0.50000000000000 0.85429458974073 137.327 > 100 122 Ba 0.50000000000000 0.50000000000000 0.85429458974073 137.327 > 100 123 Ba 0.83333333333333 0.50000000000000 0.85429458974073 137.327 > 100 124 Ba 0.16666666666667 0.83333333333333 0.85429458974073 137.327 > 100 125 Ba 0.50000000000000 0.83333333333333 0.85429458974073 137.327 > 100 126 Ba 0.83333333333333 0.83333333333333 0.85429458974073 137.327 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3446095 0.0000000 0.0000000 0.0000000 4.3446095 0.0000000 0.0000000 0.0000000 4.4691513 -------------------------- Born effective charges -------------------------- 1 O -2.1046335 0.0000000 0.0000000 0.0000000 -2.1046335 0.0000000 0.0000000 0.0000000 -2.8432201 2 O -2.1046335 0.0000000 0.0000000 0.0000000 -2.1046335 0.0000000 0.0000000 0.0000000 -2.8432201 3 O -3.2571549 0.0000000 0.0000000 0.0000000 -2.0495304 0.0000000 0.0000000 0.0000000 -1.8158165 4 O -2.0495304 0.0000000 0.0000000 0.0000000 -3.2571549 0.0000000 0.0000000 0.0000000 -1.8158165 5 Sn 4.3959584 0.0000000 0.0000000 0.0000000 4.3959584 0.0000000 0.0000000 0.0000000 3.5249294 6 Ba 2.5599970 0.0000000 0.0000000 0.0000000 2.5599970 0.0000000 0.0000000 0.0000000 2.8965719 7 Ba 2.5599970 0.0000000 0.0000000 0.0000000 2.5599970 0.0000000 0.0000000 0.0000000 2.8965719 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 4 12 24 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.85, Number of G-points: 287, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 4.669 ( 0.000 0.000 0.000) 0.000 4.757 ( 0.000 0.000 0.000) 0.000 6.227 ( 0.000 0.000 0.000) 0.000 6.227 ( 0.000 0.000 0.000) 0.000 6.750 ( 0.000 0.000 0.000) 0.000 6.750 ( 0.000 0.000 0.000) 0.000 7.537 ( 0.000 0.000 0.000) 0.000 7.537 ( 0.000 0.000 0.000) 0.000 7.593 ( 0.000 0.000 0.000) 0.000 9.692 ( 0.000 0.000 0.000) 0.000 14.924 ( 0.000 0.000 0.000) 0.000 15.430 ( 0.000 0.000 0.000) 0.000 17.890 ( 0.000 0.000 0.000) 0.000 17.890 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 19.603 -0.000 5.393) 20.331 1.704 ( 24.843 -0.000 4.783) 25.299 2.580 ( -2.424 0.000 -2.235) 3.298 2.783 ( 1.867 0.000 -0.420) 1.914 2.924 ( 31.130 -0.000 14.985) 34.549 3.665 ( 2.353 0.000 -0.668) 2.446 3.900 ( -5.275 0.000 -2.688) 5.920 4.534 ( -10.608 0.000 -1.394) 10.700 5.690 ( -10.212 0.000 -4.764) 11.269 5.866 ( 25.609 0.000 -8.600) 27.014 6.707 ( 11.425 -0.000 2.053) 11.608 7.036 ( 11.210 -0.000 2.660) 11.521 7.078 ( 8.546 0.000 -1.442) 8.667 7.743 ( 5.882 -0.000 -0.259) 5.888 8.247 ( 4.605 -0.000 0.503) 4.632 10.069 ( 22.076 0.000 -10.159) 24.302 11.482 ( -3.154 0.000 -7.402) 8.046 14.460 ( -18.804 0.000 -9.378) 21.013 15.299 ( -5.588 -0.000 20.544) 21.291 17.932 ( 1.141 -0.000 0.152) 1.152 19.634 ( 2.273 0.000 -2.523) 3.396 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( -0.000 -0.000 0.000) 0.000 2.408 ( 0.000 -0.000 0.000) 0.000 2.687 ( 0.000 -0.000 0.000) 0.000 2.917 ( 0.000 -0.000 0.000) 0.000 3.395 ( 0.000 -0.000 0.000) 0.000 3.727 ( 0.000 -0.000 0.000) 0.000 3.963 ( 0.000 -0.000 0.000) 0.000 4.311 ( 0.000 -0.000 0.000) 0.000 5.229 ( 0.000 -0.000 0.000) 0.000 6.740 ( 0.000 -0.000 0.000) 0.000 7.162 ( 0.000 -0.000 0.000) 0.000 7.359 ( 0.000 -0.000 0.000) 0.000 7.471 ( 0.000 -0.000 0.000) 0.000 7.981 ( 0.000 -0.000 0.000) 0.000 8.366 ( 0.000 -0.000 0.000) 0.000 10.782 ( 0.000 -0.000 0.000) 0.000 11.358 ( 0.000 0.000 -0.000) 0.000 13.584 ( 0.000 -0.000 0.000) 0.000 15.368 ( 0.000 -0.000 0.000) 0.000 17.981 ( 0.000 -0.000 0.000) 0.000 19.599 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 5 (4/126) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 18.571 18.571 0.000) 26.263 0.848 ( 19.809 19.809 0.000) 28.015 1.467 ( 34.077 34.077 0.000) 48.192 2.664 ( -1.514 -1.514 0.000) 2.142 2.748 ( 2.312 2.312 0.000) 3.269 3.765 ( 9.420 9.420 0.000) 13.321 4.030 ( -9.215 -9.215 0.000) 13.033 4.733 ( -1.172 -1.172 0.000) 1.657 4.983 ( 10.474 10.474 0.000) 14.812 6.287 ( 2.592 2.592 0.000) 3.665 6.333 ( -15.207 -15.207 0.000) 21.506 6.772 ( 0.470 0.470 0.000) 0.664 6.854 ( 13.458 13.458 0.000) 19.033 7.497 ( -1.554 -1.554 0.000) 2.198 7.999 ( 14.656 14.656 0.000) 20.727 9.767 ( 3.534 3.534 0.000) 4.998 11.729 ( -1.452 -1.452 0.000) 2.054 14.929 ( 0.285 0.285 0.000) 0.402 15.223 ( -9.546 -9.546 0.000) 13.500 17.745 ( -7.190 -7.190 0.000) 10.168 19.732 ( 8.178 8.178 0.000) 11.566 ======================= Grid point 6 (5/126) ======================= q-point: ( 0.00 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 13.474 4.293 3.137) 14.486 2.201 ( 21.050 -0.136 -1.474) 21.102 2.569 ( 0.317 3.541 0.017) 3.555 2.803 ( -1.556 1.467 0.861) 2.305 3.331 ( 8.179 -5.748 9.712) 13.937 3.788 ( 11.186 4.347 1.710) 12.122 4.002 ( -2.795 15.542 -3.864) 16.257 4.341 ( -10.618 4.325 -0.426) 11.473 5.423 ( -7.014 -6.339 -5.115) 10.749 6.277 ( 21.495 -7.693 -5.421) 23.465 6.815 ( 8.637 -15.217 3.961) 17.940 7.047 ( 5.546 -16.042 -0.625) 16.986 7.284 ( 3.925 11.030 -1.529) 11.807 8.010 ( 10.103 11.520 0.621) 15.335 8.496 ( 2.070 15.967 1.116) 16.139 10.397 ( 14.297 -5.409 -0.904) 15.313 11.392 ( -3.943 -2.784 -3.896) 6.203 14.072 ( -15.348 -3.936 -13.713) 20.955 15.219 ( -0.789 -1.628 14.290) 14.404 17.617 ( -0.313 -28.710 0.200) 28.712 19.878 ( -0.786 18.712 -0.618) 18.738 ======================= Grid point 7 (6/126) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( -6.252 2.798 -2.068) 7.154 2.418 ( -5.208 -1.982 1.657) 5.813 2.605 ( -5.471 4.533 4.550) 8.437 2.868 ( -1.871 -0.038 -6.596) 6.856 3.475 ( 4.330 -1.512 -3.907) 6.025 3.862 ( 2.046 7.133 2.942) 7.982 4.121 ( -4.658 8.159 -4.346) 10.351 4.172 ( 0.164 3.263 0.335) 3.284 5.221 ( 2.718 -5.133 4.256) 7.200 6.527 ( -12.977 -8.059 4.061) 15.806 7.026 ( -5.315 -18.971 -2.510) 19.860 7.149 ( -3.811 -19.306 -0.993) 19.704 7.294 ( -0.984 11.363 1.952) 11.572 8.180 ( -5.340 15.867 -0.481) 16.749 8.551 ( -1.024 15.404 -0.807) 15.459 10.626 ( -8.167 -6.743 -0.553) 10.606 11.281 ( -1.918 -4.457 7.051) 8.559 13.649 ( 9.604 -3.188 1.019) 10.171 15.367 ( 1.947 -2.027 -3.687) 4.636 17.616 ( 0.161 -30.733 -0.161) 30.734 19.849 ( 1.037 18.778 0.225) 18.808 ======================= Grid point 8 (7/126) ======================= q-point: ( 0.00 -0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( -19.458 8.836 -12.106) 24.561 1.374 ( -20.636 10.715 -8.887) 24.893 2.354 ( -32.312 14.462 -15.281) 38.558 2.629 ( 0.721 0.639 -0.377) 1.035 2.771 ( -2.806 2.203 2.337) 4.265 3.727 ( 4.196 5.857 1.867) 7.443 4.006 ( -5.032 4.857 2.570) 7.451 4.713 ( 6.822 -1.102 -1.758) 7.131 5.227 ( -24.440 -0.989 10.947) 26.798 5.900 ( 16.403 -11.734 6.847) 21.298 6.479 ( -5.828 -1.226 -7.248) 9.381 6.796 ( -5.739 -6.016 3.177) 8.901 7.070 ( -7.551 19.016 -0.458) 20.466 7.567 ( -8.452 -4.810 0.110) 9.726 8.262 ( -11.638 14.283 1.401) 18.477 9.651 ( -22.474 7.921 22.913) 33.058 11.538 ( 2.735 -0.667 9.078) 9.504 14.784 ( 19.141 -7.907 -0.419) 20.714 15.415 ( 9.784 -5.302 -25.412) 27.742 17.659 ( 2.434 -18.771 -0.191) 18.929 19.767 ( -8.263 17.374 7.525) 20.659 ======================= Grid point 9 (8/126) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 16.940 16.940 0.000) 23.957 1.557 ( 15.460 15.460 0.000) 21.864 2.602 ( -1.104 -1.104 0.000) 1.562 2.606 ( 20.726 20.726 0.000) 29.311 2.852 ( 2.400 2.400 0.000) 3.394 3.748 ( -3.313 -3.313 0.000) 4.685 4.238 ( 13.145 13.145 0.000) 18.590 4.664 ( -2.377 -2.377 0.000) 3.361 5.417 ( 11.188 11.188 0.000) 15.822 5.729 ( -14.051 -14.051 0.000) 19.871 6.345 ( -1.590 -1.590 0.000) 2.249 6.734 ( -2.730 -2.730 0.000) 3.861 7.503 ( 4.147 4.147 0.000) 5.865 7.503 ( 16.709 16.709 0.000) 23.630 8.575 ( 13.325 13.325 0.000) 18.844 9.928 ( 3.568 3.568 0.000) 5.045 11.617 ( -4.424 -4.424 0.000) 6.256 14.748 ( -13.235 -13.235 0.000) 18.717 14.948 ( 0.662 0.662 0.000) 0.937 17.321 ( -13.859 -13.859 0.000) 19.600 20.105 ( 9.319 9.319 0.000) 13.179 ======================= Grid point 10 (9/126) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( 7.042 4.040 1.382) 8.236 2.433 ( 5.252 0.180 -1.284) 5.409 2.753 ( -3.360 1.585 -1.075) 3.868 2.793 ( 8.709 1.815 -1.017) 8.954 3.292 ( 2.726 -3.459 9.818) 10.760 3.960 ( 0.639 -2.206 -4.472) 5.027 4.149 ( -3.338 3.686 -1.572) 5.215 4.570 ( 0.190 27.631 3.738) 27.883 5.181 ( -2.806 -8.117 -6.070) 10.517 6.251 ( 1.975 -25.323 -0.940) 25.418 6.646 ( 10.741 -11.323 1.614) 15.690 6.734 ( 1.350 -19.383 0.016) 19.430 7.669 ( 0.865 20.626 -1.121) 20.674 8.458 ( 7.777 12.529 0.346) 14.751 8.862 ( 0.794 16.102 0.809) 16.142 10.407 ( 6.550 -13.724 0.451) 15.214 11.191 ( -6.228 -7.160 2.854) 9.909 13.718 ( -9.177 -6.127 -13.409) 17.365 15.189 ( 1.516 -2.501 8.700) 9.178 16.908 ( -2.080 -37.149 0.116) 37.207 20.224 ( -1.125 16.318 -0.245) 16.359 ======================= Grid point 11 (10/126) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( -11.643 2.681 -0.626) 11.964 2.278 ( -7.966 6.373 -5.901) 11.786 2.669 ( -1.211 4.975 -0.417) 5.137 2.846 ( -1.283 0.588 -1.416) 2.000 3.425 ( -3.153 -4.298 -10.853) 12.092 3.852 ( -3.967 -1.157 1.083) 4.272 4.186 ( 5.540 9.595 2.334) 11.323 4.614 ( 0.629 21.855 0.765) 21.878 5.064 ( 0.974 -14.675 8.863) 17.172 6.004 ( -19.021 -7.537 6.397) 21.437 6.544 ( -2.915 -18.292 -5.130) 19.220 6.694 ( -2.050 -16.209 0.537) 16.347 7.609 ( -2.903 21.988 0.505) 22.185 8.251 ( -14.108 9.801 -1.159) 17.217 8.832 ( -3.393 15.509 0.714) 15.892 10.262 ( -12.361 -5.810 0.150) 13.660 11.162 ( 2.070 -6.520 10.862) 12.837 13.820 ( 16.292 -6.932 0.356) 17.709 15.366 ( 3.812 -3.787 -6.330) 8.303 16.980 ( 4.726 -32.960 -0.286) 33.298 20.223 ( -0.762 15.699 1.060) 15.754 ======================= Grid point 13 (11/126) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( 12.229 12.229 0.000) 17.294 2.079 ( 10.532 10.532 0.000) 14.894 2.620 ( 2.615 2.615 0.000) 3.698 2.901 ( -0.292 -0.292 0.000) 0.414 3.004 ( 1.480 1.480 0.000) 2.094 3.850 ( 6.062 6.062 0.000) 8.573 4.530 ( -4.500 -4.500 0.000) 6.364 4.758 ( 12.422 12.422 0.000) 17.567 5.261 ( -8.864 -8.864 0.000) 12.535 5.874 ( 11.172 11.172 0.000) 15.800 6.072 ( -11.466 -11.466 0.000) 16.215 6.551 ( -6.217 -6.217 0.000) 8.793 7.849 ( 12.720 12.720 0.000) 17.989 8.137 ( 13.795 13.795 0.000) 19.509 9.032 ( 9.316 9.316 0.000) 13.175 9.981 ( -1.430 -1.430 0.000) 2.023 11.364 ( -8.172 -8.172 0.000) 11.557 14.217 ( -12.835 -12.835 0.000) 18.152 14.977 ( 0.687 0.687 0.000) 0.971 16.660 ( -18.630 -18.630 0.000) 26.347 20.419 ( 5.999 5.999 0.000) 8.484 ======================= Grid point 14 (12/126) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( 1.183 1.718 -0.094) 2.088 2.540 ( 1.488 3.600 -1.931) 4.348 2.683 ( -2.767 1.937 3.191) 4.647 2.935 ( 3.572 -1.426 -7.832) 8.726 3.353 ( 6.282 -1.086 12.202) 13.767 3.836 ( -4.455 -4.546 -8.216) 10.393 4.113 ( -3.431 -0.333 4.666) 5.801 4.942 ( -2.491 -6.452 -6.298) 9.354 5.178 ( -0.683 25.556 3.289) 25.776 5.654 ( 1.740 -30.336 -0.174) 30.386 6.363 ( -0.011 -15.532 -1.055) 15.568 6.590 ( -0.064 -10.132 1.044) 10.186 8.128 ( -0.195 24.184 -0.006) 24.184 8.770 ( 0.547 9.605 -0.198) 9.623 9.146 ( -0.129 11.536 0.530) 11.549 10.175 ( 3.844 -17.746 -2.006) 18.268 10.882 ( -7.514 -8.611 9.611) 14.933 13.489 ( -0.806 -6.395 -11.565) 13.239 15.170 ( 2.380 -3.324 4.960) 6.427 16.140 ( 0.146 -35.262 -0.036) 35.262 20.466 ( -0.330 9.285 -0.004) 9.291 ======================= Grid point 15 (13/126) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( -8.236 8.236 -2.985) 12.023 2.261 ( -8.523 8.523 -8.580) 14.795 2.711 ( -2.923 2.923 -4.176) 5.877 2.835 ( -0.993 0.993 3.475) 3.748 3.318 ( -0.540 0.540 -12.834) 12.857 3.811 ( -2.034 2.034 1.703) 3.343 4.520 ( 0.134 -0.134 0.276) 0.335 4.658 ( 0.920 -0.920 6.133) 6.269 4.974 ( -1.140 1.140 8.265) 8.420 5.681 ( -13.500 13.500 8.985) 21.100 6.293 ( 11.351 -11.351 -7.103) 17.554 6.511 ( 5.323 -5.323 0.928) 7.584 7.946 ( -13.278 13.278 -4.242) 19.251 8.068 ( -13.394 13.394 2.446) 19.099 8.970 ( -9.590 9.590 2.817) 13.852 10.049 ( -4.508 4.508 -0.137) 6.377 11.118 ( 5.901 -5.901 11.978) 14.599 13.935 ( 13.951 -13.951 -0.590) 19.739 15.367 ( 4.634 -4.634 -7.307) 9.815 16.664 ( 18.628 -18.628 -0.169) 26.344 20.381 ( -7.061 7.061 1.620) 10.116 ======================= Grid point 17 (14/126) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( 4.740 4.740 0.000) 6.703 2.408 ( 6.139 6.139 0.000) 8.682 2.830 ( 6.982 6.982 0.000) 9.874 2.835 ( -2.498 -2.498 0.000) 3.532 3.006 ( 0.245 0.245 0.000) 0.347 3.995 ( 0.489 0.489 0.000) 0.691 4.286 ( -7.835 -7.835 0.000) 11.080 5.024 ( -3.352 -3.352 0.000) 4.740 5.159 ( 3.101 3.101 0.000) 4.386 5.573 ( -8.053 -8.053 0.000) 11.388 6.234 ( 5.744 5.744 0.000) 8.124 6.266 ( -7.395 -7.395 0.000) 10.458 8.399 ( 13.382 13.382 0.000) 18.925 8.607 ( 10.116 10.116 0.000) 14.306 9.317 ( 5.054 5.054 0.000) 7.147 9.818 ( -6.049 -6.049 0.000) 8.555 10.990 ( -9.957 -9.957 0.000) 14.082 13.754 ( -9.909 -9.909 0.000) 14.013 14.996 ( 0.225 0.225 0.000) 0.318 15.889 ( -18.923 -18.923 0.000) 26.761 20.581 ( 2.319 2.319 0.000) 3.279 ======================= Grid point 18 (15/126) ======================= q-point: ( 0.00 -0.75 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.530 ( -2.200 2.808 0.242) 3.576 2.561 ( -1.947 0.491 -1.297) 2.390 2.765 ( 3.770 1.853 -0.502) 4.230 2.927 ( -1.962 -0.049 -6.314) 6.612 3.421 ( 5.392 -4.448 10.696) 12.778 3.678 ( -4.775 0.181 -8.531) 9.778 4.019 ( 0.378 -4.419 13.827) 14.521 4.785 ( -2.400 -1.768 -11.148) 11.539 5.093 ( 2.541 -17.000 0.803) 17.208 5.785 ( 8.710 16.294 1.829) 18.566 6.155 ( 4.003 -9.018 -1.307) 9.952 6.258 ( -11.013 -10.293 1.096) 15.113 8.575 ( -1.820 20.338 0.435) 20.424 8.837 ( -10.135 6.332 -1.119) 12.003 9.315 ( -1.988 6.990 0.990) 7.334 9.936 ( 7.229 -14.956 -4.876) 17.312 10.620 ( -3.367 -4.567 14.010) 15.115 13.417 ( 5.762 -6.699 -10.130) 13.442 15.154 ( 3.019 -3.512 3.144) 5.598 15.611 ( 9.373 -24.332 -0.083) 26.075 20.584 ( -0.465 3.385 0.230) 3.425 ======================= Grid point 21 (16/126) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( 0.266 0.266 0.000) 0.376 2.591 ( 3.194 3.194 0.000) 4.517 2.743 ( -1.736 -1.736 0.000) 2.455 3.053 ( 1.783 1.783 0.000) 2.521 3.077 ( 4.676 4.676 0.000) 6.614 3.929 ( -2.833 -2.833 0.000) 4.007 3.936 ( -8.355 -8.355 0.000) 11.815 4.773 ( -12.492 -12.492 0.000) 17.666 4.951 ( -0.744 -0.744 0.000) 1.052 5.728 ( 6.845 6.845 0.000) 9.680 6.016 ( -4.529 -4.529 0.000) 6.405 6.315 ( -0.817 -0.817 0.000) 1.156 8.841 ( 8.010 8.010 0.000) 11.328 8.968 ( 7.630 7.630 0.000) 10.790 9.453 ( 1.938 1.938 0.000) 2.741 9.574 ( -5.139 -5.139 0.000) 7.268 10.620 ( -7.762 -7.762 0.000) 10.978 13.446 ( -5.283 -5.283 0.000) 7.471 14.997 ( -0.136 -0.136 0.000) 0.193 15.238 ( -12.367 -12.367 0.000) 17.489 20.628 ( 0.352 0.352 0.000) 0.497 ======================= Grid point 25 (17/126) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( 0.000 0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 3.101 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.746 ( 0.000 0.000 0.000) 0.000 3.855 ( 0.000 0.000 0.000) 0.000 4.492 ( 0.000 0.000 0.000) 0.000 4.939 ( 0.000 0.000 0.000) 0.000 5.878 ( 0.000 0.000 0.000) 0.000 5.925 ( 0.000 0.000 0.000) 0.000 6.277 ( 0.000 0.000 0.000) 0.000 9.006 ( 0.000 0.000 0.000) 0.000 9.143 ( 0.000 0.000 0.000) 0.000 9.464 ( 0.000 0.000 0.000) 0.000 9.489 ( 0.000 0.000 0.000) 0.000 10.445 ( -0.000 -0.000 0.000) 0.000 13.340 ( 0.000 0.000 0.000) 0.000 14.978 ( 0.000 0.000 0.000) 0.000 14.993 ( 0.000 0.000 0.000) 0.000 20.632 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 51 (18/126) ======================= q-point: ( 0.04 -0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -27.208 0.000 0.000) 27.208 0.607 ( -29.463 0.000 0.000) 29.463 1.056 ( -50.769 0.000 0.000) 50.769 2.686 ( 1.151 -0.000 -0.000) 1.151 2.716 ( -1.736 0.000 0.000) 1.736 3.580 ( -1.522 0.000 0.000) 1.522 4.217 ( 7.600 -0.000 -0.000) 7.600 4.743 ( 1.576 -0.000 -0.000) 1.576 4.904 ( -19.728 0.000 0.000) 19.728 6.292 ( -6.233 0.000 0.000) 6.233 6.490 ( 20.364 -0.000 -0.000) 20.364 6.624 ( -6.110 0.000 0.000) 6.110 6.797 ( -4.588 0.000 0.000) 4.588 7.563 ( -2.580 0.000 0.000) 2.580 7.815 ( -16.304 0.000 0.000) 16.304 9.735 ( -4.615 0.000 0.000) 4.615 11.731 ( 2.375 -0.000 -0.000) 2.375 14.926 ( -0.307 0.000 0.000) 0.307 15.322 ( 10.435 -0.000 -0.000) 10.435 17.895 ( -0.503 0.000 0.000) 0.503 19.576 ( -2.400 0.000 0.000) 2.400 ======================= Grid point 52 (19/126) ======================= q-point: ( 0.04 0.21 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 22.292 -0.000 13.181) 25.898 1.251 ( 23.596 -0.000 8.687) 25.144 2.197 ( 39.330 -0.000 19.374) 43.843 2.622 ( -1.772 0.000 -3.184) 3.644 2.749 ( 2.540 0.000 -0.815) 2.668 3.618 ( 2.269 0.000 -0.375) 2.300 3.996 ( -3.350 0.000 -5.608) 6.532 4.721 ( -8.221 -0.000 2.106) 8.487 5.264 ( 27.365 0.000 -12.095) 29.919 6.038 ( -19.042 0.000 -3.921) 19.442 6.484 ( 10.343 -0.000 2.230) 10.581 6.814 ( 10.507 -0.000 2.620) 10.829 6.911 ( 7.719 0.000 -1.370) 7.840 7.634 ( 4.761 0.000 -0.400) 4.778 8.092 ( 11.367 0.000 -0.938) 11.406 9.557 ( 30.423 0.000 -29.961) 42.699 11.541 ( -2.433 0.000 -7.878) 8.245 14.866 ( -22.475 -0.000 3.146) 22.694 15.475 ( -12.682 -0.000 27.109) 29.929 17.911 ( 0.913 -0.000 0.181) 0.931 19.530 ( 8.991 0.000 -9.184) 12.852 ======================= Grid point 53 (20/126) ======================= q-point: ( 0.04 0.46 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( 7.163 -0.000 2.067) 7.456 2.460 ( -2.003 0.000 -0.635) 2.102 2.536 ( 14.055 0.000 -6.343) 15.420 2.868 ( 2.607 -0.000 6.734) 7.221 3.509 ( -8.333 -0.000 2.210) 8.621 3.716 ( 1.045 0.000 -0.838) 1.340 4.034 ( -5.778 0.000 0.403) 5.792 4.192 ( 10.323 -0.000 4.141) 11.122 5.273 ( -4.187 0.000 -4.034) 5.814 6.603 ( 13.579 0.000 -4.940) 14.450 7.112 ( 4.987 -0.000 1.720) 5.275 7.316 ( 4.106 0.000 -1.316) 4.312 7.427 ( 4.359 -0.000 1.758) 4.700 7.946 ( 3.351 -0.000 -0.190) 3.356 8.361 ( 0.637 -0.000 1.204) 1.362 10.694 ( 9.450 -0.000 -0.272) 9.454 11.327 ( 2.214 0.000 -6.482) 6.849 13.682 ( -9.651 0.000 -1.184) 9.724 15.388 ( -2.068 -0.000 3.852) 4.372 17.974 ( 0.616 -0.000 0.083) 0.622 19.614 ( -1.212 0.000 -0.094) 1.216 ======================= Grid point 54 (21/126) ======================= q-point: ( 0.04 -0.29 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( -14.479 0.000 -3.089) 14.805 2.208 ( -25.054 0.000 1.514) 25.099 2.527 ( 2.809 -0.000 1.177) 3.046 2.787 ( 0.959 0.000 -1.482) 1.765 3.411 ( -13.496 0.000 -11.229) 17.556 3.707 ( -1.661 -0.000 0.710) 1.807 3.847 ( -3.415 -0.000 0.850) 3.519 4.305 ( 11.579 -0.000 2.212) 11.788 5.486 ( 8.274 -0.000 3.744) 9.081 6.372 ( -21.593 -0.000 6.772) 22.630 6.922 ( -9.667 0.000 -1.767) 9.827 7.237 ( -6.962 -0.000 1.478) 7.117 7.246 ( -9.340 0.000 -2.022) 9.557 7.858 ( -5.383 0.000 0.068) 5.384 8.303 ( -1.618 0.000 -1.740) 2.376 10.452 ( -16.039 -0.000 1.900) 16.151 11.419 ( 3.224 -0.000 3.720) 4.922 14.112 ( 15.552 -0.000 14.059) 20.965 15.236 ( 1.000 0.000 -14.939) 14.973 17.955 ( -1.075 0.000 -0.110) 1.081 19.643 ( 0.928 -0.000 0.484) 1.047 ======================= Grid point 56 (22/126) ======================= q-point: ( 0.04 0.21 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 21.076 4.788 4.620) 22.101 1.774 ( 19.475 6.509 5.632) 21.292 2.585 ( -1.114 0.627 -0.914) 1.571 2.809 ( 1.037 2.298 -1.113) 2.755 2.975 ( 25.599 4.469 13.674) 29.365 3.683 ( 0.333 1.521 -0.477) 1.629 4.041 ( -0.702 13.845 -2.776) 14.138 4.551 ( -9.574 1.652 -0.721) 9.743 5.607 ( -11.829 -8.713 -5.884) 15.826 5.772 ( 27.691 -6.380 -8.240) 29.587 6.635 ( 8.987 -8.354 5.517) 13.453 6.922 ( 6.591 -11.786 -1.779) 13.620 7.192 ( 5.153 14.253 -0.553) 15.166 7.783 ( 11.919 4.071 0.507) 12.605 8.428 ( 5.285 15.317 -0.155) 16.204 10.062 ( 18.827 -0.819 -7.444) 20.262 11.469 ( -3.814 -1.492 -7.927) 8.923 14.412 ( -18.080 -4.804 -9.699) 21.072 15.272 ( -4.694 -2.509 19.602) 20.312 17.628 ( -0.911 -25.020 0.227) 25.037 19.867 ( 2.308 18.229 -2.396) 18.530 ======================= Grid point 57 (23/126) ======================= q-point: ( 0.04 -0.54 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.419 ( 0.000 1.145 0.000) 1.145 2.421 ( -0.000 1.776 0.000) 1.776 2.690 ( 0.000 0.365 0.000) 0.365 2.896 ( 0.000 -1.500 -0.000) 1.500 3.414 ( 0.000 1.767 0.000) 1.767 3.839 ( 0.000 5.027 0.000) 5.027 4.094 ( 0.000 16.887 0.000) 16.887 4.249 ( 0.000 -5.185 0.000) 5.185 5.193 ( 0.000 -3.621 0.000) 3.621 6.655 ( 0.000 -10.127 0.000) 10.127 7.087 ( 0.000 -20.263 0.000) 20.263 7.190 ( 0.000 -20.625 0.000) 20.625 7.299 ( 0.000 13.132 0.000) 13.132 8.234 ( 0.000 16.974 0.000) 16.974 8.560 ( 0.000 15.540 0.000) 15.540 10.701 ( 0.000 -7.920 0.000) 7.920 11.308 ( 0.000 -4.810 -0.000) 4.810 13.551 ( 0.000 -3.151 0.000) 3.151 15.348 ( 0.000 -1.926 0.000) 1.926 17.615 ( 0.000 -31.454 0.000) 31.454 19.837 ( 0.000 18.907 0.000) 18.907 ======================= Grid point 60 (24/126) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 9.917 24.529 0.000) 26.458 1.285 ( 10.913 22.350 0.000) 24.872 2.196 ( 17.648 35.878 0.000) 39.983 2.630 ( -1.587 -1.814 -0.000) 2.410 2.794 ( 2.986 2.041 -0.000) 3.617 3.748 ( 7.573 -5.069 -0.000) 9.113 4.040 ( 1.232 3.795 0.000) 3.990 4.684 ( -0.168 -4.127 -0.000) 4.130 5.335 ( -1.861 23.471 0.000) 23.545 5.979 ( -9.380 -17.935 -0.000) 20.240 6.395 ( -3.539 7.671 0.000) 8.448 6.832 ( -6.626 4.805 0.000) 8.185 7.066 ( 20.979 8.026 -0.000) 22.462 7.569 ( -5.077 8.110 0.000) 9.568 8.275 ( 14.643 11.232 -0.000) 18.455 9.893 ( 0.446 9.293 0.000) 9.304 11.666 ( -0.557 -4.564 -0.000) 4.598 14.940 ( 0.183 0.937 0.000) 0.954 14.961 ( -7.588 -15.915 -0.000) 17.631 17.657 ( -18.746 -2.460 0.000) 18.907 19.847 ( 15.631 3.748 -0.000) 16.074 ======================= Grid point 61 (25/126) ======================= q-point: ( 0.04 0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 11.694 5.755 2.791) 13.329 2.224 ( 14.594 2.761 -0.561) 14.863 2.644 ( 3.645 3.646 1.558) 5.386 2.837 ( -2.590 1.602 -0.269) 3.057 3.219 ( 5.080 -5.065 9.536) 11.933 3.866 ( 7.272 3.459 -0.467) 8.066 4.278 ( -7.994 7.989 -6.503) 13.039 4.573 ( -0.459 19.824 4.616) 20.360 5.242 ( -3.976 -11.008 -8.638) 14.546 6.106 ( 15.279 -9.424 -4.060) 18.405 6.440 ( 5.765 -18.516 5.172) 20.071 6.711 ( 1.195 -15.852 -1.039) 15.931 7.622 ( 3.647 20.373 -0.708) 20.709 8.236 ( 14.115 10.441 0.406) 17.562 8.837 ( 2.071 16.646 0.124) 16.775 10.244 ( 9.582 -9.489 1.390) 13.557 11.306 ( -5.513 -5.743 -3.889) 8.860 13.959 ( -14.421 -7.172 -12.975) 20.682 15.178 ( -0.479 -2.340 12.593) 12.817 16.975 ( -4.703 -32.890 0.200) 33.225 20.240 ( -0.076 15.641 -0.687) 15.656 ======================= Grid point 62 (26/126) ======================= q-point: ( 0.04 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( -5.237 3.684 -0.527) 6.424 2.408 ( -6.283 1.450 -0.821) 6.500 2.686 ( -0.886 3.353 3.478) 4.912 2.864 ( -0.545 -0.512 -5.861) 5.908 3.460 ( -0.504 -0.192 -6.355) 6.378 3.870 ( 1.358 -4.422 3.608) 5.867 4.138 ( -0.032 1.816 -0.172) 1.824 4.607 ( -0.122 28.354 0.512) 28.359 5.069 ( -0.741 -9.933 4.406) 10.891 6.226 ( -4.242 -22.353 1.694) 22.815 6.668 ( -6.307 -14.691 -0.700) 16.003 6.745 ( -4.015 -18.239 -0.847) 18.695 7.649 ( -0.981 21.681 0.762) 21.716 8.467 ( -7.353 12.379 -0.666) 14.413 8.873 ( -1.014 15.497 -0.182) 15.531 10.432 ( -4.792 -12.351 -2.354) 13.455 11.158 ( -1.119 -7.489 8.055) 11.055 13.560 ( 9.239 -5.538 0.646) 10.791 15.312 ( 1.697 -3.297 -3.219) 4.911 16.911 ( 2.224 -37.174 -0.196) 37.241 20.218 ( 0.757 16.237 0.368) 16.259 ======================= Grid point 63 (27/126) ======================= q-point: ( 0.04 -0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -14.357 14.357 -8.717) 22.095 1.634 ( -14.617 14.617 -7.782) 22.087 2.589 ( -2.335 2.335 0.055) 3.303 2.754 ( -16.359 16.359 -13.907) 26.994 2.825 ( -2.659 2.659 2.951) 4.780 3.728 ( 2.221 -2.221 1.672) 3.559 4.242 ( -13.230 13.230 -0.379) 18.713 4.666 ( 3.535 -3.535 0.356) 5.012 5.328 ( -12.261 12.261 9.122) 19.593 5.625 ( 14.462 -14.462 9.357) 22.491 6.440 ( 2.218 -2.218 -8.404) 8.970 6.706 ( 2.330 -2.330 2.687) 4.252 7.491 ( -16.856 16.856 1.091) 23.862 7.511 ( -4.213 4.213 -0.831) 6.016 8.556 ( -13.305 13.305 1.871) 18.909 9.829 ( -9.603 9.603 10.454) 17.138 11.500 ( 3.223 -3.223 9.865) 10.868 14.567 ( 13.360 -13.360 5.610) 19.709 15.299 ( 5.508 -5.508 -21.605) 22.966 17.322 ( 13.866 -13.866 -0.126) 19.610 20.062 ( -10.974 10.974 4.199) 16.078 ======================= Grid point 64 (28/126) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 9.314 20.087 0.000) 22.141 1.874 ( 9.569 15.420 0.000) 18.147 2.591 ( 0.497 0.177 -0.000) 0.527 2.877 ( 2.407 -0.106 -0.000) 2.409 2.951 ( 4.331 12.755 0.000) 13.471 3.741 ( 4.192 3.524 -0.000) 5.477 4.428 ( 19.382 5.619 -0.000) 20.180 4.567 ( 0.080 -7.566 -0.000) 7.566 5.478 ( -11.431 -9.978 0.000) 15.173 5.760 ( -0.337 21.012 0.000) 21.015 6.330 ( -13.453 0.259 0.000) 13.456 6.711 ( -10.046 0.053 0.000) 10.046 7.542 ( 17.261 3.954 -0.000) 17.708 7.906 ( 9.048 18.464 0.000) 20.562 8.768 ( 16.285 5.927 -0.000) 17.330 10.047 ( -4.389 8.120 0.000) 9.230 11.497 ( -4.867 -7.325 -0.000) 8.795 14.452 ( -10.261 -15.835 -0.000) 18.869 14.970 ( 0.120 1.549 0.000) 1.553 17.102 ( -25.132 -8.361 0.000) 26.486 20.225 ( 13.609 3.089 -0.000) 13.955 ======================= Grid point 65 (29/126) ======================= q-point: ( 0.04 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.440 ( 5.382 2.780 0.141) 6.059 2.464 ( 5.667 3.393 0.833) 6.657 2.773 ( -4.738 0.495 0.399) 4.781 2.827 ( 6.299 1.551 -4.006) 7.624 3.235 ( 5.403 -1.963 12.371) 13.641 3.911 ( -2.516 -2.572 -7.446) 8.270 4.215 ( -6.739 2.494 1.816) 7.412 4.956 ( 1.281 -6.143 -7.856) 10.054 5.136 ( 3.614 18.532 1.440) 18.936 5.713 ( -6.766 -24.958 1.889) 25.928 6.383 ( -2.001 -14.506 -0.924) 14.673 6.474 ( 11.172 -7.820 0.661) 13.653 8.117 ( 1.558 23.278 0.047) 23.330 8.671 ( 9.118 8.944 0.011) 12.772 9.148 ( 0.010 12.202 0.265) 12.204 10.102 ( 3.492 -16.038 1.485) 16.481 11.027 ( -7.013 -8.910 2.967) 11.720 13.581 ( -8.112 -7.300 -12.533) 16.618 15.137 ( 0.967 -2.593 7.527) 8.020 16.191 ( -5.388 -33.374 0.079) 33.806 20.478 ( -0.649 9.013 -0.276) 9.041 ======================= Grid point 66 (30/126) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( -8.747 5.388 -0.567) 10.288 2.406 ( -5.725 6.098 -5.796) 10.176 2.745 ( -0.397 2.583 -1.938) 3.253 2.846 ( -0.214 -0.720 -0.508) 0.907 3.366 ( -4.187 -1.158 -11.938) 12.704 3.812 ( 1.923 -2.884 6.662) 7.510 4.348 ( 9.699 7.126 3.951) 12.667 4.743 ( -5.625 -14.722 6.107) 16.902 5.047 ( -4.529 15.649 1.530) 16.363 5.882 ( 1.357 -2.394 2.834) 3.950 6.220 ( -9.330 -13.396 -3.121) 16.620 6.426 ( 3.353 -10.727 0.251) 11.242 8.073 ( -3.442 23.345 -1.000) 23.618 8.415 ( -16.562 6.729 -0.310) 17.880 9.104 ( -4.000 11.243 1.814) 12.071 10.121 ( -2.518 -7.993 -4.751) 9.633 11.024 ( 3.044 -6.798 12.753) 14.769 13.656 ( 13.271 -9.305 0.210) 16.209 15.288 ( 3.139 -3.782 -5.002) 7.012 16.363 ( 11.591 -27.770 -0.196) 30.092 20.463 ( -1.663 8.261 0.882) 8.473 ======================= Grid point 68 (31/126) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 6.590 9.122 0.000) 11.254 2.304 ( 4.515 10.350 0.000) 11.292 2.711 ( 4.970 6.929 0.000) 8.527 2.863 ( -0.170 -3.317 -0.000) 3.321 3.034 ( -3.018 1.828 0.000) 3.529 3.956 ( 3.350 3.888 0.000) 5.132 4.382 ( -1.670 -9.609 -0.000) 9.753 4.940 ( 18.095 6.905 -0.000) 19.368 5.146 ( -8.672 -3.082 0.000) 9.204 5.844 ( -17.295 -9.299 0.000) 19.636 6.185 ( -2.035 15.971 0.000) 16.101 6.452 ( -11.279 -3.848 0.000) 11.918 8.039 ( 20.552 6.373 -0.000) 21.518 8.430 ( 8.818 14.381 0.000) 16.869 9.137 ( 12.557 1.822 -0.000) 12.689 10.002 ( -11.228 3.214 0.000) 11.679 11.182 ( -8.915 -9.701 -0.000) 13.175 13.956 ( -9.923 -12.598 -0.000) 16.037 14.999 ( -0.472 1.592 0.000) 1.661 16.359 ( -27.685 -11.590 0.000) 30.014 20.483 ( 8.009 1.008 -0.000) 8.073 ======================= Grid point 69 (32/126) ======================= q-point: ( 0.04 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.526 ( 1.197 0.013 0.914) 1.506 2.599 ( 0.786 2.015 -2.850) 3.578 2.724 ( -0.735 1.851 3.256) 3.817 2.929 ( 1.841 1.097 -7.039) 7.358 3.318 ( 4.967 -2.255 11.982) 13.165 3.770 ( -4.421 -1.780 -8.952) 10.142 4.078 ( -5.674 -3.386 11.177) 12.984 4.808 ( -0.042 -5.486 -13.444) 14.520 5.076 ( -0.738 -25.068 0.492) 25.084 5.657 ( 3.780 19.302 4.546) 20.187 6.111 ( 0.272 -9.750 -0.960) 9.801 6.389 ( -1.810 -9.395 0.004) 9.568 8.591 ( 0.219 21.050 0.492) 21.057 8.934 ( 0.520 6.989 -0.484) 7.025 9.334 ( -0.527 7.300 0.420) 7.331 9.831 ( 3.391 -15.779 -0.984) 16.169 10.716 ( -5.862 -7.602 8.755) 12.993 13.361 ( -0.438 -6.194 -11.241) 12.842 15.108 ( 1.605 -2.773 4.644) 5.642 15.517 ( 0.101 -26.170 -0.021) 26.170 20.590 ( -0.286 3.518 -0.007) 3.530 ======================= Grid point 72 (33/126) ======================= q-point: ( 0.04 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( 1.231 2.946 0.000) 3.193 2.525 ( 3.712 5.743 0.000) 6.839 2.768 ( -0.619 -4.083 -0.000) 4.129 2.986 ( 4.236 8.311 0.000) 9.328 3.030 ( -0.209 1.595 0.000) 1.608 3.973 ( -1.545 -2.728 -0.000) 3.135 4.099 ( -6.903 -9.761 -0.000) 11.956 4.991 ( -3.654 -0.730 0.000) 3.726 5.120 ( -20.306 -4.133 0.000) 20.722 5.521 ( 13.366 1.322 -0.000) 13.431 6.154 ( -9.365 -3.708 0.000) 10.072 6.357 ( -3.877 5.030 0.000) 6.351 8.551 ( 19.556 3.542 -0.000) 19.874 8.829 ( 6.831 9.767 0.000) 11.918 9.348 ( 7.866 -0.828 -0.000) 7.909 9.777 ( -13.775 1.318 0.000) 13.838 10.794 ( -9.362 -9.455 -0.000) 13.306 13.580 ( -7.604 -6.961 0.000) 10.309 15.011 ( -1.223 1.281 0.000) 1.771 15.607 ( -24.263 -9.208 0.000) 25.951 20.598 ( 3.167 -0.172 -0.000) 3.171 ======================= Grid point 73 (34/126) ======================= q-point: ( 0.04 -0.79 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.526 ( 0.969 -0.969 2.223) 2.612 2.607 ( -2.073 2.073 -2.998) 4.193 2.765 ( 1.067 -1.067 1.960) 2.473 2.958 ( -2.063 2.063 -7.034) 7.615 3.328 ( 4.095 -4.095 8.361) 10.171 3.720 ( -2.945 2.945 -7.194) 8.313 3.953 ( 1.257 -1.257 16.752) 16.846 4.770 ( 0.541 -0.541 -15.175) 15.194 4.777 ( 12.054 -12.054 0.175) 17.048 6.012 ( 3.840 -3.840 1.549) 5.647 6.031 ( 2.211 -2.211 5.429) 6.265 6.128 ( -4.958 4.958 -4.016) 8.081 8.868 ( -7.287 7.287 1.780) 10.458 8.968 ( -7.470 7.470 -2.285) 10.809 9.413 ( -2.835 2.835 0.841) 4.096 9.685 ( 9.303 -9.303 -2.546) 13.401 10.565 ( 0.796 -0.796 11.221) 11.277 13.299 ( 4.572 -4.572 -10.617) 12.430 15.095 ( 2.321 -2.321 3.713) 4.956 15.240 ( 12.471 -12.471 -0.044) 17.636 20.620 ( -0.699 0.699 0.125) 0.996 ======================= Grid point 75 (35/126) ======================= q-point: ( 0.04 -0.29 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( 2.644 8.476 -1.301) 8.973 2.448 ( -1.439 1.614 1.172) 2.459 2.707 ( 2.742 8.042 5.327) 10.028 2.765 ( 0.865 4.260 -3.428) 5.536 3.367 ( -4.116 -1.884 -6.723) 8.105 3.939 ( 11.667 -3.355 4.547) 12.963 4.045 ( 4.038 11.065 -2.871) 12.124 4.164 ( 6.128 -5.712 -1.528) 8.516 5.306 ( -4.224 -5.003 4.047) 7.698 6.595 ( -9.220 9.669 2.831) 13.658 6.975 ( -18.198 7.245 -2.508) 19.747 7.134 ( -18.481 2.954 -0.420) 18.721 7.338 ( 9.671 1.181 2.168) 9.981 8.171 ( 15.568 5.722 -0.401) 16.591 8.528 ( 15.994 1.338 -1.376) 16.109 10.627 ( -7.800 8.612 0.568) 11.633 11.304 ( -3.927 -5.196 -3.151) 7.235 13.817 ( -3.616 -9.656 14.234) 17.576 15.231 ( -1.562 1.783 -9.612) 9.900 17.614 ( -30.801 -0.033 -0.109) 30.802 19.853 ( 18.941 -1.329 0.131) 18.989 ======================= Grid point 76 (36/126) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( -1.316 -0.232 0.000) 1.337 2.663 ( -0.111 4.024 0.000) 4.025 2.701 ( 0.773 -2.503 -0.000) 2.620 3.074 ( 2.150 -0.207 -0.000) 2.160 3.166 ( 0.900 4.079 0.000) 4.177 3.802 ( -5.253 -4.378 0.000) 6.838 3.863 ( -0.812 -3.624 -0.000) 3.714 4.648 ( -15.074 0.209 0.000) 15.075 4.944 ( -0.550 -0.339 0.000) 0.646 5.838 ( 5.817 5.240 -0.000) 7.829 5.974 ( -4.911 0.366 0.000) 4.925 6.280 ( -1.863 -3.760 -0.000) 4.197 8.910 ( 10.505 0.179 -0.000) 10.507 9.070 ( 5.873 0.774 -0.000) 5.924 9.437 ( 3.450 -1.138 -0.000) 3.633 9.578 ( -9.424 3.447 0.000) 10.035 10.493 ( -4.538 -4.705 -0.000) 6.537 13.385 ( -4.288 -0.517 0.000) 4.320 15.007 ( -1.464 1.256 0.000) 1.929 15.115 ( -13.616 0.081 0.000) 13.616 20.627 ( 0.680 -0.235 -0.000) 0.719 ======================= Grid point 80 (37/126) ======================= q-point: ( 0.04 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( 2.458 0.613 0.612) 2.606 2.469 ( 3.132 1.202 0.471) 3.388 2.650 ( 1.377 -4.474 -3.450) 5.815 2.972 ( -2.028 5.393 8.861) 10.570 3.361 ( 0.222 5.101 -9.100) 10.434 3.919 ( -2.359 -2.694 6.159) 7.124 4.126 ( -2.121 -0.513 -2.300) 3.171 4.576 ( 29.008 0.192 -2.748) 29.138 5.116 ( -6.510 -3.791 3.031) 8.121 6.260 ( -28.090 -0.801 0.251) 28.103 6.723 ( -19.205 -0.410 0.811) 19.227 6.799 ( -12.374 1.405 -1.690) 12.568 7.665 ( 21.112 -0.881 0.703) 21.142 8.542 ( 13.385 0.561 0.013) 13.397 8.874 ( 15.416 0.388 -0.620) 15.434 10.507 ( -14.704 3.351 3.151) 15.407 11.048 ( -7.671 -7.961 -10.720) 15.400 13.610 ( -5.496 -1.318 12.002) 13.266 15.235 ( -3.022 3.064 -5.302) 6.829 16.890 ( -38.502 0.181 0.029) 38.503 20.208 ( 16.421 -0.276 0.003) 16.423 ======================= Grid point 84 (38/126) ======================= q-point: ( 0.04 0.71 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( 4.237 -6.353 -0.157) 7.638 2.542 ( 2.422 -0.336 3.266) 4.080 2.702 ( 3.649 3.002 -1.560) 4.976 2.956 ( -1.966 -1.307 6.612) 7.021 3.476 ( -1.136 5.540 -7.556) 9.438 3.743 ( -6.225 -4.552 6.217) 9.905 4.095 ( -2.604 2.405 -7.073) 7.911 4.859 ( -5.247 -5.764 4.331) 8.917 5.115 ( 19.897 -4.617 -2.793) 20.616 5.756 ( -18.743 6.631 -0.094) 19.881 6.380 ( -13.472 1.395 1.156) 13.594 6.476 ( -11.419 -10.212 -0.714) 15.336 8.116 ( 24.373 -1.000 -0.115) 24.393 8.690 ( 8.680 -8.528 0.759) 12.192 9.133 ( 11.199 -1.572 -0.810) 11.338 10.245 ( -14.902 2.256 6.567) 16.441 10.743 ( -7.613 -5.135 -16.193) 18.616 13.552 ( -6.544 6.974 9.713) 13.631 15.232 ( -4.070 3.751 -2.694) 6.156 16.196 ( -33.464 5.571 0.129) 33.925 20.464 ( 9.054 -0.060 -0.286) 9.059 ======================= Grid point 87 (39/126) ======================= q-point: ( 0.04 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( 4.603 -10.788 5.824) 13.096 2.189 ( -0.291 -14.745 0.506) 14.757 2.558 ( 5.445 -0.564 -1.407) 5.652 2.830 ( 0.735 -2.122 1.723) 2.831 3.522 ( -5.327 -1.198 8.779) 10.338 3.862 ( 0.457 -13.504 5.833) 14.717 3.924 ( 14.950 2.019 -2.886) 15.359 4.313 ( 7.306 9.347 -2.565) 12.138 5.305 ( -8.597 5.883 -6.821) 12.451 6.142 ( -5.799 -24.905 -8.250) 26.870 6.898 ( -14.094 -7.288 3.986) 16.360 7.045 ( -16.428 -6.410 0.765) 17.650 7.252 ( 10.345 -3.032 -1.606) 10.899 8.025 ( 12.241 -9.912 0.917) 15.778 8.513 ( 14.947 -2.999 0.497) 15.253 10.348 ( -2.784 -19.760 -4.842) 20.534 11.269 ( -3.840 1.252 -8.220) 9.159 13.927 ( -3.669 17.952 -0.573) 18.333 15.431 ( -2.454 4.632 7.209) 8.914 17.622 ( -28.608 0.378 0.267) 28.611 19.862 ( 18.549 -0.346 -1.025) 18.581 ======================= Grid point 88 (40/126) ======================= q-point: ( 0.04 0.71 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( 6.149 -6.149 0.980) 8.751 2.557 ( 0.279 -0.279 1.273) 1.332 2.838 ( -1.471 1.471 4.224) 4.708 2.863 ( 2.508 -2.508 3.213) 4.786 3.519 ( -2.801 2.801 -6.818) 7.885 3.611 ( -0.369 0.369 5.516) 5.541 4.096 ( -6.770 6.770 -13.844) 16.832 4.721 ( 3.294 -3.294 8.686) 9.856 5.153 ( -1.519 1.519 -0.711) 2.263 5.953 ( 6.201 -6.201 -7.118) 11.295 6.021 ( -3.624 3.624 4.551) 6.854 6.268 ( -6.879 6.879 1.401) 9.828 8.499 ( 10.600 -10.600 -1.735) 15.091 8.558 ( 12.460 -12.460 2.958) 17.868 9.236 ( 6.103 -6.103 -1.681) 8.793 10.098 ( -7.699 7.699 8.304) 13.694 10.606 ( -2.797 2.797 -18.067) 18.495 13.571 ( -8.976 8.976 8.896) 15.501 15.228 ( -4.235 4.235 -1.844) 6.267 15.895 ( -18.980 18.980 0.107) 26.842 20.556 ( 2.871 -2.871 -0.451) 4.086 ======================= Grid point 91 (41/126) ======================= q-point: ( 0.04 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( 6.100 -11.362 6.327) 14.364 2.081 ( 9.096 -11.588 9.569) 17.567 2.635 ( 4.430 -2.139 1.112) 5.043 2.806 ( 1.783 -2.849 -3.662) 4.971 3.324 ( -0.317 -7.630 15.823) 17.569 3.747 ( 3.679 -4.627 1.774) 6.172 4.321 ( 16.562 5.551 -3.130) 17.745 4.602 ( 6.526 -2.120 -1.413) 7.006 5.156 ( -16.696 9.211 -11.617) 22.328 5.532 ( 1.428 -25.298 -10.475) 27.418 6.546 ( -12.432 2.170 6.753) 14.313 6.658 ( -10.100 -1.434 -1.325) 10.287 7.546 ( 21.635 -2.990 0.246) 21.842 7.912 ( 6.056 -19.384 1.016) 20.334 8.722 ( 14.705 -7.891 -2.272) 16.843 9.949 ( 5.336 -18.325 -7.838) 20.633 11.239 ( -5.643 5.096 -8.637) 11.507 14.189 ( -10.844 19.843 1.890) 22.692 15.468 ( -5.194 6.389 9.201) 12.347 17.107 ( -25.296 8.246 0.235) 26.607 20.163 ( 14.873 -5.864 -2.629) 16.202 ======================= Grid point 98 (42/126) ======================= q-point: ( 0.04 0.21 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 14.199 -14.199 18.604) 27.374 0.980 ( 17.335 -17.335 12.804) 27.658 1.716 ( 27.687 -27.687 25.394) 46.669 2.653 ( -0.858 0.858 -1.367) 1.827 2.712 ( 2.451 -2.451 -3.784) 5.131 3.766 ( 9.435 -9.435 0.038) 13.343 3.882 ( -1.644 1.644 -10.141) 10.404 4.787 ( 4.595 -4.595 -3.384) 7.326 4.935 ( -2.177 2.177 -0.805) 3.183 6.183 ( -9.185 9.185 -5.892) 14.264 6.450 ( -3.519 3.519 7.219) 8.768 6.699 ( 4.151 -4.151 -5.785) 8.242 6.876 ( 10.746 -10.746 1.211) 15.245 7.492 ( -1.454 1.454 -0.563) 2.132 7.983 ( 14.561 -14.561 -1.627) 20.657 9.131 ( 29.708 -29.708 -46.452) 62.633 11.570 ( -0.497 0.497 -7.254) 7.288 15.165 ( -16.878 16.878 10.973) 26.271 15.681 ( -17.700 17.700 37.226) 44.859 17.747 ( -7.203 7.203 0.172) 10.188 19.503 ( 18.825 -18.825 -18.736) 32.554 ======================= Grid point 101 (43/126) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( -28.179 0.000 0.000) 28.179 1.164 ( -25.876 0.000 0.000) 25.876 2.002 ( -43.292 0.000 0.000) 43.292 2.652 ( 2.168 -0.000 -0.000) 2.168 2.757 ( -1.989 0.000 0.000) 1.989 3.621 ( -2.439 0.000 0.000) 2.439 4.068 ( 7.212 -0.000 -0.000) 7.212 4.684 ( 4.671 -0.000 -0.000) 4.671 5.386 ( -27.327 0.000 0.000) 27.327 6.073 ( 19.672 -0.000 -0.000) 19.672 6.463 ( -10.409 0.000 0.000) 10.409 6.792 ( -10.201 0.000 0.000) 10.201 6.924 ( -7.753 0.000 0.000) 7.753 7.638 ( -4.706 0.000 0.000) 4.706 8.100 ( -10.814 0.000 0.000) 10.814 9.891 ( -11.126 0.000 0.000) 11.126 11.664 ( 4.193 -0.000 -0.000) 4.193 14.939 ( -1.015 0.000 0.000) 1.015 15.039 ( 16.967 -0.000 -0.000) 16.967 17.909 ( -0.925 0.000 0.000) 0.925 19.629 ( -2.392 0.000 0.000) 2.392 ======================= Grid point 102 (44/126) ======================= q-point: ( 0.08 0.17 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 22.877 -0.000 15.218) 27.477 0.812 ( 20.177 -0.000 20.051) 28.446 1.411 ( 35.353 -0.000 34.684) 49.526 2.650 ( -0.930 0.000 -3.835) 3.946 2.696 ( 2.495 0.000 -2.538) 3.559 3.580 ( 1.393 -0.000 -0.049) 1.394 3.944 ( 13.110 0.000 -14.325) 19.418 4.711 ( 12.522 0.000 -8.767) 15.286 5.050 ( -15.731 -0.000 8.013) 17.654 6.314 ( 6.193 -0.000 2.349) 6.624 6.421 ( -14.570 0.000 -6.372) 15.902 6.640 ( 4.848 -0.000 1.842) 5.186 6.784 ( 4.581 0.000 -1.345) 4.775 7.559 ( 2.601 0.000 -0.470) 2.644 7.801 ( 16.373 0.000 -1.462) 16.438 8.698 ( 61.865 0.000 -56.346) 83.679 11.570 ( -0.439 0.000 -4.663) 4.683 15.343 ( -19.692 -0.000 10.609) 22.368 15.969 ( -49.468 -0.000 47.398) 68.510 17.897 ( 0.497 -0.000 0.198) 0.535 19.179 ( 31.825 0.000 -27.179) 41.851 ======================= Grid point 103 (45/126) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.109 ( 11.778 -0.000 5.342) 12.933 2.201 ( 18.001 -0.000 1.211) 18.042 2.492 ( -1.310 0.000 -2.552) 2.868 2.822 ( 2.423 -0.000 1.740) 2.982 3.635 ( 0.140 -0.000 9.435) 9.436 3.687 ( 1.805 0.000 -1.272) 2.208 3.867 ( 13.298 -0.000 5.170) 14.268 4.252 ( -10.897 0.000 -3.075) 11.322 5.392 ( -7.832 0.000 -5.943) 9.832 6.209 ( 25.284 0.000 -9.706) 27.083 6.969 ( 9.066 -0.000 2.980) 9.544 7.201 ( 7.180 0.000 -2.151) 7.496 7.300 ( 8.126 -0.000 3.464) 8.833 7.854 ( 5.595 -0.000 -0.404) 5.609 8.333 ( 2.384 -0.000 1.181) 2.661 10.376 ( 22.581 0.000 -6.665) 23.544 11.308 ( -0.879 0.000 -7.086) 7.140 13.964 ( -18.431 0.000 -0.679) 18.444 15.456 ( -5.015 -0.000 7.512) 9.032 17.957 ( 1.018 -0.000 0.157) 1.030 19.629 ( 0.288 0.000 -0.893) 0.938 ======================= Grid point 104 (46/126) ======================= q-point: ( 0.08 -0.33 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( -9.289 0.000 -1.226) 9.369 2.469 ( 2.951 -0.000 0.305) 2.967 2.672 ( -16.026 -0.000 7.047) 17.507 2.757 ( -2.299 0.000 -4.398) 4.962 3.433 ( 5.814 0.000 -5.246) 7.831 3.728 ( -0.470 -0.000 0.402) 0.618 4.032 ( -4.291 0.000 0.092) 4.292 4.133 ( -0.861 0.000 -1.758) 1.957 5.348 ( 5.832 -0.000 3.404) 6.753 6.689 ( -9.577 -0.000 3.736) 10.280 7.082 ( -6.003 0.000 -1.267) 6.135 7.344 ( -3.453 -0.000 1.306) 3.692 7.399 ( -5.762 0.000 -1.040) 5.855 7.947 ( -3.166 0.000 -0.117) 3.168 8.329 ( -1.269 0.000 -1.785) 2.190 10.706 ( -9.332 -0.000 0.992) 9.384 11.344 ( 4.701 0.000 -3.328) 5.760 13.855 ( 9.772 -0.000 14.577) 17.549 15.247 ( -1.849 0.000 -9.962) 10.132 17.973 ( -0.684 0.000 -0.058) 0.686 19.615 ( 1.413 -0.000 0.030) 1.413 ======================= Grid point 110 (47/126) ======================= q-point: ( 0.08 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 16.862 8.815 3.445) 19.336 1.934 ( 14.722 9.090 5.785) 18.244 2.606 ( 0.806 1.442 1.458) 2.204 2.859 ( 0.453 2.280 -1.907) 3.007 3.059 ( 11.787 3.027 10.886) 16.328 3.737 ( 4.010 4.218 -0.221) 5.824 4.386 ( -0.195 17.406 -3.464) 17.748 4.595 ( -2.471 2.756 1.765) 4.101 5.371 ( -9.559 -12.993 -9.994) 18.976 5.698 ( 22.169 0.152 -6.473) 23.095 6.407 ( -0.712 -13.104 6.963) 14.856 6.692 ( 0.462 -9.932 -1.818) 10.108 7.542 ( 3.609 18.795 0.096) 19.139 7.904 ( 18.805 7.937 -0.021) 20.411 8.757 ( 6.587 15.768 -1.241) 17.134 10.035 ( 10.800 -1.661 -1.801) 11.075 11.414 ( -5.101 -4.183 -8.202) 10.526 14.269 ( -15.823 -9.339 -10.512) 21.168 15.212 ( -3.048 -3.082 17.034) 17.577 17.103 ( -8.327 -25.185 0.173) 26.527 20.207 ( 3.931 13.988 -1.800) 14.641 ======================= Grid point 111 (48/126) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.454 ( 0.000 2.332 -0.000) 2.332 2.467 ( -0.000 2.720 0.000) 2.720 2.703 ( 0.000 0.921 0.000) 0.921 2.868 ( 0.000 -1.326 -0.000) 1.326 3.461 ( 0.000 2.762 0.000) 2.762 3.849 ( 0.000 -3.734 0.000) 3.734 4.144 ( 0.000 -2.467 0.000) 2.467 4.611 ( 0.000 30.090 0.000) 30.090 5.078 ( 0.000 -8.056 0.000) 8.056 6.257 ( 0.000 -28.009 0.000) 28.009 6.715 ( 0.000 -19.367 0.000) 19.367 6.818 ( 0.000 -12.755 0.000) 12.755 7.656 ( 0.000 21.634 0.000) 21.634 8.541 ( 0.000 13.293 0.000) 13.293 8.882 ( 0.000 15.355 0.000) 15.355 10.475 ( 0.000 -14.269 0.000) 14.269 11.175 ( 0.000 -8.112 -0.000) 8.112 13.465 ( 0.000 -5.250 0.000) 5.250 15.295 ( 0.000 -3.192 0.000) 3.192 16.889 ( 0.000 -38.512 0.000) 38.512 20.208 ( 0.000 16.420 0.000) 16.420 ======================= Grid point 114 (49/126) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 4.572 26.209 0.000) 26.604 1.708 ( 6.654 19.314 0.000) 20.428 2.593 ( -0.504 -1.843 -0.000) 1.910 2.819 ( 2.899 0.242 -0.000) 2.909 2.839 ( 5.721 27.244 0.000) 27.838 3.689 ( 1.453 -0.211 -0.000) 1.468 4.071 ( 13.868 -0.330 -0.000) 13.872 4.553 ( 0.822 -8.980 -0.000) 9.017 5.669 ( -6.800 -12.487 -0.000) 14.218 5.852 ( -7.155 26.368 0.000) 27.322 6.576 ( -10.028 9.963 0.000) 14.136 6.943 ( -11.945 5.931 0.000) 13.337 7.198 ( 15.592 5.708 -0.000) 16.603 7.778 ( 3.719 11.728 0.000) 12.304 8.428 ( 15.866 4.490 -0.000) 16.489 10.129 ( -3.290 13.577 0.000) 13.970 11.557 ( -1.390 -6.146 -0.000) 6.301 14.615 ( -5.827 -17.893 -0.000) 18.818 14.970 ( -0.065 2.061 0.000) 2.062 17.626 ( -25.043 -0.915 0.000) 25.060 19.891 ( 18.056 0.779 -0.000) 18.073 ======================= Grid point 115 (50/126) ======================= q-point: ( 0.08 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( 9.620 5.384 -0.252) 11.027 2.317 ( 8.589 6.091 3.157) 10.993 2.713 ( 4.496 3.363 0.801) 5.671 2.854 ( -2.929 -0.167 -0.775) 3.035 3.143 ( 3.486 -2.120 10.267) 11.048 3.917 ( 2.038 1.400 -4.008) 4.710 4.380 ( -9.177 2.891 -0.348) 9.628 4.887 ( 5.504 0.927 -6.308) 8.423 5.091 ( 0.038 3.767 -3.678) 5.265 5.882 ( -8.911 -11.950 2.468) 15.109 6.184 ( 15.766 -5.897 0.452) 16.839 6.441 ( -3.723 -11.051 -1.006) 11.705 8.051 ( 5.438 21.511 1.145) 22.218 8.421 ( 15.138 8.135 -0.702) 17.200 9.129 ( 2.550 12.088 -0.858) 12.384 10.038 ( 2.562 -10.429 3.584) 11.322 11.167 ( -7.051 -7.881 -2.784) 10.935 13.793 ( -12.339 -9.284 -12.403) 19.806 15.132 ( -0.554 -2.050 10.429) 10.643 16.360 ( -11.595 -27.708 0.131) 30.037 20.477 ( 1.191 8.077 -0.591) 8.185 ======================= Grid point 116 (51/126) ======================= q-point: ( 0.08 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( -6.103 2.896 -0.384) 6.766 2.489 ( -2.667 4.183 -2.032) 5.361 2.737 ( 0.660 1.932 2.426) 3.171 2.847 ( 0.126 -1.093 -4.362) 4.499 3.464 ( -4.789 0.471 -10.112) 11.199 3.752 ( 3.431 -6.346 8.049) 10.809 4.207 ( 4.429 4.460 3.443) 7.166 4.837 ( -3.426 -12.707 3.024) 13.504 5.146 ( -5.061 21.423 0.478) 22.018 5.746 ( 7.830 -20.746 -1.308) 22.213 6.370 ( 1.787 -13.996 0.216) 14.111 6.482 ( -11.275 -10.098 -0.093) 15.136 8.117 ( -1.161 24.174 0.037) 24.202 8.676 ( -9.034 8.639 -0.559) 12.512 9.147 ( -0.809 11.630 0.456) 11.667 10.150 ( -0.538 -15.212 -3.721) 15.669 10.996 ( 0.135 -8.262 8.116) 11.582 13.434 ( 8.176 -6.854 0.298) 10.673 15.242 ( 1.526 -3.536 -2.532) 4.609 16.194 ( 5.492 -33.416 -0.152) 33.865 20.471 ( 0.305 9.029 0.398) 9.042 ======================= Grid point 118 (52/126) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 5.972 11.972 0.000) 13.379 2.236 ( 2.111 17.076 0.000) 17.206 2.627 ( 3.483 4.613 0.000) 5.781 2.843 ( 2.005 -3.310 -0.000) 3.870 3.119 ( -5.174 4.875 0.000) 7.109 3.871 ( 4.833 7.953 0.000) 9.306 4.375 ( 1.574 -10.714 -0.000) 10.829 4.493 ( 24.598 1.733 -0.000) 24.659 5.334 ( -8.935 -5.069 0.000) 10.272 6.146 ( -10.478 13.626 0.000) 17.188 6.384 ( -18.581 7.412 0.000) 20.004 6.723 ( -15.694 0.830 0.000) 15.716 7.630 ( 19.442 4.055 -0.000) 19.861 8.233 ( 10.891 13.990 0.000) 17.729 8.834 ( 17.170 1.457 -0.000) 17.231 10.229 ( -10.642 9.391 0.000) 14.193 11.335 ( -6.105 -8.732 -0.000) 10.654 14.140 ( -8.132 -14.689 -0.000) 16.790 15.012 ( -0.704 2.709 0.000) 2.799 16.973 ( -32.855 -4.687 0.000) 33.188 20.247 ( 15.629 -0.404 -0.000) 15.635 ======================= Grid point 119 (53/126) ======================= q-point: ( 0.08 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.484 ( 3.090 1.857 0.589) 3.653 2.539 ( 4.331 3.371 1.141) 5.606 2.773 ( -3.081 -0.521 0.700) 3.202 2.865 ( 4.076 2.489 -5.529) 7.306 3.220 ( 4.676 0.465 12.588) 13.437 3.856 ( -3.985 -2.882 -9.420) 10.626 4.220 ( -7.965 -2.609 9.314) 12.529 4.795 ( 1.041 -6.172 -16.325) 17.484 5.118 ( -3.318 -19.252 -0.359) 19.539 5.637 ( -1.528 13.797 8.679) 16.371 6.145 ( -3.584 -9.302 -0.702) 9.993 6.340 ( 6.010 -5.221 -1.834) 8.170 8.562 ( 3.022 20.063 0.971) 20.313 8.823 ( 10.138 6.448 -0.474) 12.024 9.346 ( -0.244 7.584 -0.264) 7.592 9.796 ( -0.199 -13.617 2.025) 13.768 10.848 ( -7.201 -8.683 3.925) 11.944 13.434 ( -6.511 -7.202 -11.909) 15.365 15.090 ( 0.177 -1.931 6.352) 6.641 15.608 ( -9.244 -24.265 0.062) 25.966 20.595 ( -0.067 3.201 -0.235) 3.210 ======================= Grid point 120 (54/126) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( -5.867 5.867 -0.876) 8.344 2.508 ( -3.746 3.746 -3.773) 6.504 2.777 ( -0.655 0.655 -1.664) 1.904 2.824 ( 0.823 -0.823 -0.606) 1.312 3.386 ( -3.046 3.046 -12.736) 13.445 3.738 ( 4.391 -4.391 10.635) 12.315 4.425 ( 4.533 -4.533 19.773) 20.787 4.535 ( 0.577 -0.577 -10.128) 10.161 5.169 ( 1.631 -1.631 0.884) 2.470 5.895 ( 3.961 -3.961 -8.715) 10.360 6.091 ( -6.047 6.047 6.589) 10.796 6.251 ( 6.974 -6.974 0.088) 9.864 8.490 ( -12.882 12.882 -3.899) 18.630 8.542 ( -10.515 10.515 2.578) 15.093 9.273 ( -5.631 5.631 2.021) 8.215 9.962 ( 7.272 -7.272 -6.367) 12.096 10.907 ( 4.656 -4.656 11.403) 13.168 13.461 ( 9.664 -9.664 0.163) 13.668 15.221 ( 2.872 -2.872 -3.419) 5.309 15.892 ( 18.956 -18.956 -0.150) 26.809 20.567 ( -2.627 2.627 0.623) 3.768 ======================= Grid point 122 (55/126) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.440 ( 4.628 7.090 0.000) 8.466 2.456 ( 1.032 4.820 0.000) 4.929 2.765 ( 0.889 -5.555 -0.000) 5.625 2.911 ( 3.279 11.740 0.000) 12.190 3.073 ( -3.925 1.715 0.000) 4.283 3.993 ( -0.597 -0.285 0.000) 0.661 4.184 ( -1.504 -9.256 -0.000) 9.377 5.060 ( 23.670 4.971 -0.000) 24.187 5.103 ( -7.087 -2.108 0.000) 7.394 5.691 ( -27.436 -5.423 0.000) 27.967 6.394 ( -14.629 -1.934 0.000) 14.756 6.466 ( -6.687 10.735 0.000) 12.647 8.117 ( 22.703 1.790 -0.000) 22.773 8.672 ( 9.154 9.019 -0.000) 12.850 9.144 ( 12.484 -0.310 -0.000) 12.488 10.089 ( -16.501 5.055 0.000) 17.258 10.982 ( -9.114 -10.260 -0.000) 13.723 13.737 ( -7.899 -8.701 -0.000) 11.752 15.042 ( -1.788 2.675 0.000) 3.218 16.191 ( -33.359 -5.339 0.000) 33.784 20.481 ( 9.010 -0.784 -0.000) 9.044 ======================= Grid point 123 (56/126) ======================= q-point: ( 0.08 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 0.131 -0.747 2.153) 2.282 2.622 ( 0.528 0.494 -2.849) 2.939 2.750 ( 0.148 0.727 3.864) 3.935 2.973 ( 0.999 2.695 -7.291) 7.837 3.270 ( 1.784 -2.253 8.182) 8.672 3.765 ( -1.549 1.007 -6.742) 6.991 3.992 ( -4.892 -4.436 15.562) 16.905 4.641 ( 0.805 -13.687 -1.499) 13.792 4.763 ( 0.249 -3.005 -15.866) 16.150 5.929 ( 4.069 6.860 7.246) 10.776 5.968 ( 0.406 -4.458 -0.331) 4.489 6.253 ( -3.469 -3.136 -2.722) 5.411 8.925 ( 0.104 11.106 1.422) 11.197 9.055 ( 0.547 5.224 -1.421) 5.442 9.441 ( -0.853 3.432 0.324) 3.551 9.574 ( 2.384 -9.159 -0.333) 9.471 10.591 ( -3.285 -4.632 8.414) 10.151 13.252 ( -0.197 -4.232 -11.099) 11.880 15.064 ( 0.804 -1.571 4.424) 4.763 15.115 ( 0.058 -13.608 -0.000) 13.608 20.627 ( -0.166 0.679 -0.009) 0.699 ======================= Grid point 126 (57/126) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( -0.635 0.864 0.000) 1.072 2.645 ( 2.346 6.324 0.000) 6.745 2.677 ( 1.573 -4.923 -0.000) 5.169 3.047 ( -0.248 -0.313 -0.000) 0.400 3.152 ( 0.327 7.976 0.000) 7.983 3.890 ( -1.950 -5.416 -0.000) 5.756 3.930 ( -6.721 -6.374 0.000) 9.263 4.969 ( -2.231 -1.870 0.000) 2.911 5.062 ( -25.106 -1.098 0.000) 25.130 5.596 ( 17.825 5.987 -0.000) 18.804 6.122 ( -9.956 0.519 0.000) 9.969 6.389 ( -8.400 -2.493 0.000) 8.762 8.585 ( 20.744 0.307 -0.000) 20.746 8.940 ( 7.245 0.750 -0.000) 7.284 9.329 ( 7.373 -0.711 -0.000) 7.407 9.843 ( -16.367 5.208 0.000) 17.176 10.614 ( -7.175 -8.533 -0.000) 11.149 13.496 ( -6.352 -1.100 0.000) 6.446 15.049 ( -2.583 2.526 0.000) 3.613 15.517 ( -26.184 0.141 0.000) 26.185 20.590 ( 3.520 -0.404 -0.000) 3.543 ======================= Grid point 130 (58/126) ======================= q-point: ( 0.08 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( 1.686 3.757 0.103) 4.120 2.424 ( 1.503 -2.502 0.205) 2.926 2.628 ( 0.784 -6.321 -3.973) 7.507 3.011 ( -1.797 6.652 9.423) 11.674 3.351 ( 0.469 3.444 -6.248) 7.150 3.879 ( 8.309 -2.312 3.713) 9.390 4.074 ( 12.423 -0.797 -2.089) 12.622 4.228 ( -3.129 4.214 -1.700) 5.517 5.217 ( -3.394 -3.812 1.943) 5.462 6.657 ( -10.084 -3.405 0.123) 10.644 7.085 ( -19.116 2.790 -0.117) 19.319 7.164 ( -18.422 0.307 -1.797) 18.511 7.329 ( 9.510 -1.842 2.123) 9.917 8.233 ( 17.023 0.395 -0.092) 17.028 8.551 ( 15.641 0.902 -0.764) 15.685 10.739 ( -8.064 2.128 3.921) 9.215 11.175 ( -4.671 -7.303 -11.476) 14.382 13.700 ( -3.299 -1.812 12.362) 12.923 15.285 ( -1.822 3.549 -5.575) 6.856 17.615 ( -31.443 0.145 0.011) 31.444 19.837 ( 18.906 -0.126 0.003) 18.906 ======================= Grid point 131 (59/126) ======================= q-point: ( 0.08 0.92 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( -1.270 1.270 0.000) 1.796 2.641 ( 3.489 -3.489 -0.000) 4.934 2.746 ( -3.859 3.859 0.000) 5.458 3.041 ( 2.605 -2.605 -0.000) 3.684 3.237 ( -3.091 3.091 0.000) 4.372 3.776 ( -1.884 1.884 0.000) 2.664 3.795 ( 2.718 -2.718 -0.000) 3.844 4.775 ( -11.993 11.993 0.000) 16.960 4.930 ( 1.054 -1.054 -0.000) 1.490 5.935 ( -1.642 1.642 0.000) 2.322 6.029 ( -5.064 5.064 0.000) 7.162 6.166 ( 4.833 -4.833 -0.000) 6.835 8.850 ( 7.227 -7.227 -0.000) 10.220 8.991 ( 7.347 -7.347 -0.000) 10.391 9.404 ( 3.016 -3.016 -0.000) 4.266 9.714 ( -10.733 10.733 0.000) 15.179 10.437 ( 0.817 -0.817 -0.000) 1.155 13.426 ( -4.246 4.246 0.000) 6.005 15.047 ( -2.664 2.664 0.000) 3.767 15.241 ( -12.489 12.489 0.000) 17.662 20.619 ( 0.760 -0.760 -0.000) 1.075 ======================= Grid point 135 (60/126) ======================= q-point: ( 0.08 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( 2.473 -7.003 -0.922) 7.484 2.473 ( 3.838 -1.905 4.198) 5.999 2.625 ( 4.172 1.188 -3.314) 5.459 2.985 ( -0.705 -3.080 6.229) 6.985 3.491 ( -0.735 6.740 -2.371) 7.183 3.871 ( -4.732 -2.577 3.619) 6.491 4.128 ( -1.532 1.659 -2.025) 3.033 4.569 ( 26.991 -0.837 -2.115) 27.087 5.029 ( -7.759 -4.742 -0.436) 9.103 6.193 ( -19.794 -7.623 -1.608) 21.272 6.686 ( -16.785 -3.598 1.437) 17.226 6.749 ( -17.403 -4.117 -0.621) 17.894 7.643 ( 21.846 -1.351 0.039) 21.888 8.480 ( 12.512 -6.699 0.565) 14.204 8.869 ( 14.986 -1.223 -0.434) 15.042 10.499 ( -9.988 -6.411 4.933) 12.853 10.916 ( -9.155 -2.848 -15.031) 17.828 13.671 ( -5.205 7.512 9.361) 13.082 15.311 ( -3.696 4.530 -2.352) 6.301 16.915 ( -37.181 2.345 0.154) 37.255 20.211 ( 16.169 0.349 -0.274) 16.175 ======================= Grid point 139 (61/126) ======================= q-point: ( 0.08 0.67 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( 5.406 -7.084 0.981) 8.965 2.518 ( 3.985 -2.415 5.409) 7.139 2.755 ( 5.165 1.773 -0.733) 5.509 2.893 ( -0.883 -4.666 3.864) 6.122 3.536 ( -1.395 -0.143 4.372) 4.592 3.704 ( -6.346 2.029 -2.953) 7.287 4.228 ( -3.665 10.940 -7.267) 13.635 4.716 ( -4.996 -8.372 2.329) 10.024 5.016 ( 17.278 -5.267 -1.789) 18.152 5.799 ( 0.095 -7.163 -4.876) 8.665 6.280 ( -15.673 -2.714 2.725) 16.138 6.434 ( -9.939 2.883 0.811) 10.380 8.084 ( 24.027 -2.229 0.200) 24.131 8.432 ( 6.203 -17.012 1.179) 18.146 9.068 ( 10.666 -5.198 -1.679) 11.983 10.201 ( -2.550 -7.199 3.445) 8.378 10.746 ( -10.374 5.925 -13.973) 18.384 13.753 ( -8.721 12.501 7.819) 17.131 15.321 ( -4.945 5.141 -0.748) 7.172 16.366 ( -27.835 11.571 0.142) 30.145 20.447 ( 8.475 -2.175 -0.654) 8.774 ======================= Grid point 142 (62/126) ======================= q-point: ( 0.08 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 3.310 -14.774 9.690) 17.975 1.912 ( 7.139 -14.813 8.855) 18.676 2.551 ( 3.400 -0.385 -2.940) 4.512 2.772 ( 1.421 -4.035 -3.022) 5.238 3.310 ( 1.526 -20.011 20.380) 28.603 3.685 ( 2.630 -1.911 1.220) 3.472 3.985 ( 13.243 2.206 -2.806) 13.716 4.507 ( 2.854 9.665 -4.219) 10.925 5.474 ( -12.085 11.465 -7.634) 18.325 5.566 ( -4.019 -31.406 -12.645) 34.094 6.743 ( -5.953 -7.788 4.715) 10.878 6.901 ( -12.036 -7.657 0.351) 14.270 7.182 ( 11.839 -3.968 -0.472) 12.496 7.797 ( 5.227 -12.360 0.877) 13.449 8.418 ( 14.174 -6.900 -0.983) 15.795 9.847 ( 4.339 -29.789 -14.592) 33.453 11.329 ( -3.127 4.306 -5.676) 7.781 14.356 ( -5.717 24.611 3.011) 25.446 15.560 ( -3.648 8.531 10.366) 13.912 17.633 ( -24.966 0.894 0.284) 24.984 19.809 ( 18.645 -5.624 -3.427) 19.774 ======================= Grid point 146 (63/126) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 9.407 -9.407 12.236) 18.074 1.831 ( 12.772 -12.772 12.584) 22.014 2.580 ( 3.475 -3.475 -1.393) 5.108 2.739 ( 3.403 -3.403 -6.171) 7.825 3.108 ( 12.878 -12.878 22.573) 29.004 3.713 ( -0.696 0.696 0.768) 1.248 4.251 ( 13.594 -13.594 0.472) 19.230 4.619 ( -4.773 4.773 -5.225) 8.536 5.098 ( 14.767 -14.767 -14.344) 25.336 5.434 ( -16.540 16.540 -9.840) 25.376 6.607 ( -2.980 2.980 8.478) 9.468 6.648 ( -1.352 1.352 -3.038) 3.589 7.471 ( 15.901 -15.901 -0.782) 22.501 7.533 ( 5.833 -5.833 1.467) 8.379 8.509 ( 13.238 -13.238 -2.940) 18.952 9.557 ( 20.071 -20.071 -16.893) 33.031 11.344 ( -4.957 4.957 -5.500) 8.911 14.584 ( -18.701 18.701 5.976) 27.114 15.619 ( -8.449 8.449 11.517) 16.596 17.325 ( -13.883 13.883 0.181) 19.634 19.966 ( 14.198 -14.198 -5.462) 20.809 ======================= Grid point 152 (64/126) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( -20.908 0.000 0.000) 20.908 1.662 ( -28.593 0.000 0.000) 28.593 2.601 ( 2.915 -0.000 -0.000) 2.915 2.774 ( -33.338 0.000 0.000) 33.338 2.785 ( -0.628 0.000 0.000) 0.628 3.672 ( -2.446 0.000 0.000) 2.446 3.930 ( 6.260 -0.000 -0.000) 6.260 4.544 ( 9.339 -0.000 -0.000) 9.339 5.737 ( 13.587 -0.000 -0.000) 13.587 5.949 ( -27.595 0.000 0.000) 27.595 6.688 ( -11.523 0.000 0.000) 11.523 7.013 ( -11.337 0.000 0.000) 11.337 7.092 ( -8.599 0.000 0.000) 8.599 7.745 ( -5.791 0.000 0.000) 5.791 8.240 ( -3.765 0.000 0.000) 3.765 10.164 ( -15.278 0.000 0.000) 15.278 11.568 ( 5.337 -0.000 -0.000) 5.337 14.675 ( 18.616 -0.000 -0.000) 18.616 14.971 ( -2.228 0.000 0.000) 2.228 17.931 ( -1.159 0.000 0.000) 1.159 19.659 ( -0.430 0.000 0.000) 0.430 ======================= Grid point 153 (65/126) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( -0.000 -0.000 24.958) 24.958 0.480 ( -0.000 -0.000 24.958) 24.958 1.027 ( -0.000 -0.000 53.891) 53.891 2.659 ( 0.000 0.000 -4.066) 4.066 2.659 ( 0.000 0.000 -4.066) 4.066 3.565 ( -0.000 -0.000 0.090) 0.090 3.565 ( -0.000 -0.000 0.090) 0.090 4.591 ( 0.000 0.000 -7.845) 7.845 5.584 ( 0.000 0.000 -9.521) 9.521 6.250 ( -0.000 -0.000 2.394) 2.394 6.250 ( -0.000 -0.000 2.394) 2.394 6.737 ( 0.000 0.000 -1.345) 1.345 6.737 ( 0.000 0.000 -1.345) 1.345 7.533 ( 0.000 0.000 -0.489) 0.489 7.533 ( 0.000 0.000 -0.489) 0.489 7.580 ( 0.000 0.000 -1.379) 1.379 11.569 ( 0.000 0.000 -0.314) 0.314 15.522 ( -0.000 -0.000 9.605) 9.605 17.678 ( 0.000 0.000 -7.670) 7.670 17.892 ( -0.000 -0.000 0.204) 0.204 17.892 ( -0.000 -0.000 0.204) 0.204 ======================= Grid point 154 (66/126) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 16.442 -0.000 9.006) 18.747 1.850 ( 16.676 -0.000 10.409) 19.658 2.515 ( -0.988 0.000 -4.676) 4.779 2.756 ( 4.687 0.000 -2.791) 5.455 3.289 ( 25.839 -0.000 22.391) 34.191 3.647 ( 2.086 0.000 -1.154) 2.384 3.858 ( -4.652 0.000 -1.017) 4.762 4.480 ( -11.502 0.000 -4.524) 12.360 5.565 ( 6.610 0.000 -8.664) 10.898 5.655 ( 12.496 0.000 -12.009) 17.331 6.762 ( 11.092 -0.000 3.683) 11.688 7.040 ( 8.544 0.000 -2.444) 8.887 7.110 ( 10.595 -0.000 4.764) 11.617 7.734 ( 6.065 0.000 -0.614) 6.096 8.250 ( 6.309 -0.000 -0.247) 6.314 9.799 ( 34.735 0.000 -17.121) 38.726 11.360 ( -3.956 0.000 -4.522) 6.008 14.414 ( -26.383 -0.000 3.435) 26.605 15.599 ( -9.554 -0.000 10.728) 14.366 17.936 ( 1.099 -0.000 0.216) 1.120 19.573 ( 6.210 0.000 -3.644) 7.200 ======================= Grid point 155 (67/126) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( -3.854 0.000 -0.029) 3.855 2.409 ( 2.618 -0.000 0.119) 2.621 2.620 ( 7.221 0.000 -4.291) 8.400 3.033 ( -7.202 -0.000 9.471) 11.898 3.347 ( -1.951 0.000 -5.018) 5.384 3.725 ( 0.778 0.000 -0.183) 0.799 3.989 ( 0.518 -0.000 2.415) 2.470 4.276 ( -4.624 0.000 -3.140) 5.590 5.251 ( 3.711 -0.000 1.808) 4.128 6.744 ( 4.252 -0.000 0.292) 4.262 7.157 ( -1.438 0.000 -0.432) 1.501 7.368 ( 1.100 -0.000 0.768) 1.342 7.472 ( -1.464 0.000 0.087) 1.466 7.978 ( 0.156 0.000 -0.266) 0.308 8.356 ( -1.258 0.000 -0.868) 1.528 10.821 ( -1.415 -0.000 4.115) 4.351 11.224 ( 6.769 0.000 -11.659) 13.481 13.734 ( 2.022 -0.000 12.498) 12.661 15.304 ( -3.726 0.000 -5.681) 6.794 17.981 ( -0.071 0.000 0.001) 0.071 19.599 ( -0.001 -0.000 0.005) 0.005 ======================= Grid point 165 (68/126) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( 10.948 10.948 1.180) 15.528 2.128 ( 9.996 9.996 5.115) 15.033 2.645 ( 2.537 2.537 2.582) 4.421 2.884 ( -0.024 -0.024 -1.728) 1.729 3.097 ( 1.456 1.456 9.335) 9.559 3.839 ( 5.224 5.224 -1.139) 7.475 4.528 ( -3.549 -3.549 -0.292) 5.027 4.736 ( 9.759 9.759 -2.417) 14.011 5.156 ( -7.183 -7.183 -9.526) 13.927 5.821 ( 11.808 11.808 -5.432) 17.561 6.151 ( -11.391 -11.391 7.108) 17.607 6.536 ( -5.961 -5.961 -1.401) 8.546 7.876 ( 12.900 12.900 2.783) 18.454 8.114 ( 13.709 13.709 -2.156) 19.507 9.015 ( 9.394 9.394 -1.763) 13.402 10.012 ( -0.152 -0.152 2.727) 2.736 11.305 ( -6.452 -6.452 -6.639) 11.284 14.047 ( -12.442 -12.442 -11.548) 21.047 15.159 ( -2.076 -2.076 13.692) 14.003 16.661 ( -18.630 -18.630 0.118) 26.346 20.408 ( 6.304 6.304 -1.081) 8.981 ======================= Grid point 166 (69/126) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.506 ( -0.000 2.600 -0.000) 2.600 2.521 ( 0.000 2.437 0.000) 2.437 2.730 ( 0.000 1.886 0.000) 1.886 2.844 ( 0.000 -0.976 -0.000) 0.976 3.521 ( 0.000 3.226 0.000) 3.226 3.709 ( 0.000 -8.991 -0.000) 8.991 4.164 ( 0.000 3.424 0.000) 3.424 4.872 ( 0.000 -12.174 0.000) 12.174 5.210 ( 0.000 28.323 0.000) 28.323 5.652 ( 0.000 -30.607 0.000) 30.607 6.350 ( 0.000 -15.663 0.000) 15.663 6.603 ( 0.000 -10.491 0.000) 10.491 8.128 ( 0.000 24.518 0.000) 24.518 8.767 ( 0.000 9.480 0.000) 9.480 9.152 ( 0.000 11.480 0.000) 11.480 10.153 ( 0.000 -17.185 0.000) 17.185 10.999 ( 0.000 -9.138 -0.000) 9.138 13.349 ( 0.000 -6.162 0.000) 6.162 15.226 ( 0.000 -3.505 0.000) 3.505 16.139 ( 0.000 -35.260 0.000) 35.260 20.466 ( 0.000 9.284 0.000) 9.284 ======================= Grid point 169 (70/126) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 4.293 14.354 0.000) 14.982 2.220 ( -0.327 23.804 0.000) 23.806 2.567 ( 2.520 0.195 -0.000) 2.527 2.797 ( 2.100 -2.500 -0.000) 3.265 3.227 ( -5.191 10.148 0.000) 11.399 3.775 ( 4.425 9.671 0.000) 10.635 4.043 ( 17.969 -2.115 -0.000) 18.093 4.341 ( 1.405 -11.332 -0.000) 11.419 5.475 ( -4.835 -7.418 -0.000) 8.855 6.330 ( -8.571 20.188 0.000) 21.932 6.774 ( -16.148 9.431 0.000) 18.701 7.055 ( -16.035 4.953 0.000) 16.782 7.300 ( 11.640 4.358 -0.000) 12.429 8.004 ( 11.316 10.145 -0.000) 15.198 8.483 ( 16.457 1.644 -0.000) 16.539 10.403 ( -6.268 13.066 0.000) 14.492 11.423 ( -2.772 -7.321 -0.000) 7.828 14.271 ( -4.750 -15.882 -0.000) 16.577 15.025 ( -0.491 3.443 0.000) 3.478 17.615 ( -28.752 -0.279 0.000) 28.754 19.884 ( 18.799 -1.227 -0.000) 18.839 ======================= Grid point 170 (71/126) ======================= q-point: ( 0.12 0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.400 ( 5.159 5.159 0.040) 7.296 2.438 ( 5.650 5.650 3.035) 8.547 2.783 ( 3.775 3.775 -2.321) 5.821 2.829 ( -2.240 -2.240 -0.591) 3.223 3.145 ( 2.294 2.294 11.721) 12.161 3.915 ( -1.639 -1.639 -7.564) 7.911 4.364 ( -5.009 -5.009 7.381) 10.230 4.797 ( -2.546 -2.546 -18.399) 18.748 5.179 ( -0.810 -0.810 0.131) 1.152 5.705 ( -5.440 -5.440 10.622) 13.116 6.187 ( 4.398 4.398 -3.847) 7.314 6.266 ( -5.799 -5.799 -0.781) 8.238 8.425 ( 13.245 13.245 2.636) 18.915 8.587 ( 10.277 10.277 -1.962) 14.666 9.305 ( 5.214 5.214 -1.254) 7.479 9.860 ( -6.481 -6.481 4.166) 10.067 11.003 ( -8.215 -8.215 -0.117) 11.618 13.600 ( -9.514 -9.514 -12.164) 18.139 15.100 ( -1.108 -1.108 8.285) 8.431 15.890 ( -18.933 -18.933 0.105) 26.775 20.577 ( 2.405 2.405 -0.430) 3.428 ======================= Grid point 171 (72/126) ======================= q-point: ( 0.12 -0.62 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( -3.658 2.822 -1.843) 4.975 2.553 ( -0.980 1.993 -0.173) 2.228 2.777 ( 0.067 2.260 1.551) 2.742 2.828 ( -0.696 -0.581 -3.191) 3.318 3.467 ( -4.362 -0.786 -12.808) 13.553 3.648 ( 4.245 -3.121 12.126) 13.221 4.295 ( 4.999 3.793 9.647) 11.508 4.591 ( -2.578 -10.971 -3.700) 11.861 5.107 ( 2.774 -18.322 0.681) 18.543 5.767 ( 5.670 16.121 -4.255) 17.611 6.139 ( 3.870 -9.066 -0.240) 9.860 6.294 ( -9.000 -8.565 2.593) 12.691 8.577 ( -2.050 20.768 -0.401) 20.872 8.820 ( -10.607 5.896 -0.409) 12.143 9.335 ( -0.982 7.141 0.930) 7.268 9.852 ( 3.459 -13.702 -3.819) 14.639 10.842 ( 1.892 -6.832 6.588) 9.678 13.293 ( 6.458 -6.987 0.105) 9.515 15.176 ( 1.519 -2.880 -1.727) 3.686 15.609 ( 9.319 -24.287 -0.105) 26.014 20.590 ( -0.194 3.289 0.329) 3.312 ======================= Grid point 173 (73/126) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( 4.105 8.021 0.000) 9.010 2.446 ( -0.120 4.140 0.000) 4.141 2.739 ( 1.448 -5.349 -0.000) 5.541 2.850 ( 3.022 15.267 0.000) 15.563 3.172 ( -5.546 0.682 0.000) 5.588 4.004 ( -0.670 4.394 0.000) 4.445 4.176 ( 1.741 -8.430 -0.000) 8.608 4.520 ( 28.482 1.221 -0.000) 28.508 5.246 ( -6.568 -4.226 0.000) 7.810 6.260 ( -26.780 1.439 0.000) 26.819 6.626 ( -10.283 12.157 0.000) 15.923 6.737 ( -19.266 0.438 0.000) 19.271 7.681 ( 19.961 0.875 -0.000) 19.980 8.454 ( 12.682 7.873 -0.000) 14.927 8.852 ( 16.383 0.730 -0.000) 16.399 10.405 ( -14.318 8.056 0.000) 16.429 11.146 ( -7.039 -10.244 -0.000) 12.430 13.887 ( -6.830 -10.039 -0.000) 12.142 15.078 ( -1.723 3.891 0.000) 4.255 16.907 ( -37.133 -2.015 0.000) 37.187 20.226 ( 16.356 -1.265 -0.000) 16.405 ======================= Grid point 174 (74/126) ======================= q-point: ( 0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.510 ( 0.678 0.678 1.428) 1.720 2.593 ( 2.140 2.140 -0.193) 3.032 2.758 ( -0.774 -0.774 1.956) 2.241 2.925 ( 3.214 3.214 -6.491) 7.924 3.242 ( 1.333 1.333 10.453) 10.621 3.802 ( -2.365 -2.365 -8.543) 9.174 4.117 ( -6.708 -6.708 13.866) 16.801 4.714 ( -4.272 -4.272 -13.793) 15.058 4.805 ( -8.436 -8.436 -4.946) 12.915 5.843 ( 6.039 6.039 9.537) 12.802 6.008 ( -4.424 -4.424 -0.573) 6.283 6.281 ( -0.873 -0.873 -3.669) 3.871 8.862 ( 7.934 7.934 2.150) 11.424 8.952 ( 7.571 7.571 -1.686) 10.839 9.447 ( 2.078 2.078 -0.592) 2.997 9.592 ( -5.721 -5.721 1.749) 8.278 10.692 ( -6.633 -6.633 5.824) 11.041 13.307 ( -4.971 -4.971 -11.502) 13.481 15.063 ( -0.715 -0.715 5.305) 5.400 15.238 ( -12.384 -12.384 0.043) 17.514 20.627 ( 0.409 0.409 -0.140) 0.596 ======================= Grid point 177 (75/126) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( 1.472 0.429 -0.000) 1.533 2.570 ( 4.606 6.081 0.000) 7.629 2.643 ( 1.635 -5.747 -0.000) 5.975 3.086 ( -3.103 -0.691 0.000) 3.179 3.157 ( -0.812 11.983 0.000) 12.010 3.944 ( -3.556 -4.503 -0.000) 5.738 4.037 ( -3.313 -4.964 -0.000) 5.968 5.041 ( -4.938 -4.289 0.000) 6.540 5.114 ( 26.236 -0.134 -0.000) 26.236 5.656 ( -30.106 2.356 0.000) 30.198 6.376 ( -15.449 0.129 0.000) 15.450 6.577 ( -9.732 -0.132 0.000) 9.733 8.128 ( 23.853 -0.284 -0.000) 23.854 8.772 ( 9.727 0.768 -0.000) 9.758 9.140 ( 11.592 -0.147 -0.000) 11.593 10.202 ( -18.646 6.555 0.000) 19.765 10.766 ( -7.768 -11.469 -0.000) 13.851 13.628 ( -6.663 -1.875 0.000) 6.922 15.107 ( -3.084 3.792 0.000) 4.888 16.140 ( -35.265 0.204 0.000) 35.266 20.466 ( 9.286 -0.466 -0.000) 9.298 ======================= Grid point 178 (76/126) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.506 ( -0.000 -0.000 2.725) 2.725 2.626 ( -0.000 -0.000 -2.654) 2.654 2.756 ( -0.000 -0.000 4.273) 4.273 3.006 ( -0.000 -0.000 -7.829) 7.829 3.244 ( -0.000 -0.000 6.241) 6.241 3.784 ( -0.000 -0.000 -6.604) 6.604 3.938 ( -0.000 -0.000 17.860) 17.860 4.492 ( -0.000 -0.000 0.000) 0.000 4.743 ( -0.000 -0.000 -18.385) 18.385 5.919 ( -0.000 -0.000 -0.441) 0.441 5.978 ( -0.000 -0.000 8.565) 8.565 6.242 ( -0.000 -0.000 -3.761) 3.761 9.025 ( -0.000 -0.000 2.002) 2.002 9.122 ( -0.000 -0.000 -2.057) 2.057 9.469 ( -0.000 -0.000 0.459) 0.459 9.486 ( -0.000 -0.000 -0.280) 0.280 10.542 ( 0.000 0.000 8.381) 8.381 13.207 ( -0.000 -0.000 -11.069) 11.069 14.978 ( -0.000 -0.000 -0.000) 0.000 15.048 ( -0.000 -0.000 4.348) 4.348 20.632 ( -0.000 -0.000 -0.010) 0.010 ======================= Grid point 183 (77/126) ======================= q-point: (-0.88 -0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( 1.316 -0.524 -0.000) 1.416 2.577 ( 1.184 -4.384 -0.000) 4.541 2.776 ( 2.002 6.617 0.000) 6.914 3.008 ( -0.412 -3.654 -0.000) 3.677 3.299 ( -3.331 6.710 0.000) 7.491 3.770 ( -0.554 -5.955 -0.000) 5.981 3.867 ( -6.668 0.498 0.000) 6.687 4.909 ( 0.682 -4.123 -0.000) 4.179 5.082 ( -15.990 2.936 0.000) 16.258 5.753 ( 14.749 9.344 -0.000) 17.460 6.172 ( -9.143 4.276 0.000) 10.094 6.249 ( -9.753 -11.170 -0.000) 14.828 8.570 ( 19.911 -1.910 -0.000) 20.002 8.850 ( 6.741 -9.683 -0.000) 11.799 9.304 ( 6.990 -2.370 -0.000) 7.381 10.000 ( -17.064 10.737 0.000) 20.161 10.455 ( -2.307 -7.226 -0.000) 7.585 13.537 ( -6.417 4.981 0.000) 8.123 15.112 ( -3.773 3.789 0.000) 5.347 15.612 ( -24.355 9.392 0.000) 26.103 20.582 ( 3.427 -0.580 -0.000) 3.476 ======================= Grid point 187 (78/126) ======================= q-point: ( 0.12 0.62 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( 0.791 -5.173 -0.227) 5.238 2.416 ( 1.053 -4.965 2.063) 5.478 2.534 ( 4.793 -1.616 -3.326) 6.054 2.987 ( 0.232 -5.642 5.275) 7.727 3.509 ( -1.026 9.059 0.103) 9.118 3.842 ( 8.866 -1.620 0.717) 9.042 4.117 ( 7.404 4.925 -2.711) 9.296 4.225 ( -0.664 -4.348 3.677) 5.733 5.163 ( -4.935 -1.206 -1.780) 5.383 6.456 ( -7.051 -16.714 -3.025) 18.391 7.065 ( -19.089 -4.137 1.674) 19.604 7.153 ( -21.090 -2.005 -0.840) 21.201 7.282 ( 12.975 -2.534 0.561) 13.233 8.187 ( 16.316 -4.890 0.268) 17.035 8.556 ( 15.003 -0.659 -0.108) 15.018 10.644 ( -4.643 -13.521 1.153) 14.343 11.078 ( -6.243 -0.444 -11.517) 13.108 13.754 ( -2.947 7.461 9.082) 12.118 15.372 ( -2.239 5.187 -2.134) 6.039 17.619 ( -30.652 0.273 0.117) 30.653 19.845 ( 18.629 0.674 -0.185) 18.642 ======================= Grid point 192 (79/126) ======================= q-point: ( 0.12 0.62 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.226 ( 2.541 -7.587 1.049) 8.070 2.409 ( 6.305 -4.580 7.515) 10.826 2.643 ( 6.195 -0.005 -3.186) 6.966 2.885 ( 1.415 -6.444 2.135) 6.934 3.589 ( -3.288 2.320 6.139) 7.340 3.825 ( -5.024 -1.214 -1.603) 5.412 4.197 ( 5.722 4.488 2.470) 7.680 4.555 ( 23.055 -0.137 -4.043) 23.407 4.941 ( -13.793 -3.205 -4.128) 14.750 5.887 ( -6.193 -23.015 -5.320) 24.420 6.623 ( -17.371 -1.193 3.314) 17.725 6.689 ( -16.738 -2.241 -0.301) 16.890 7.605 ( 22.748 -2.479 -0.036) 22.882 8.275 ( 9.720 -13.708 1.179) 16.845 8.814 ( 14.487 -4.549 -1.000) 15.218 10.223 ( -0.145 -19.607 -3.677) 19.949 10.968 ( -10.591 6.542 -7.776) 14.678 13.907 ( -6.447 15.758 6.983) 18.402 15.419 ( -4.641 6.291 0.102) 7.819 16.985 ( -33.010 4.729 0.196) 33.347 20.204 ( 15.796 -1.654 -0.806) 15.903 ======================= Grid point 196 (80/126) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( 5.736 -5.736 2.886) 8.610 2.434 ( 6.095 -6.095 9.189) 12.599 2.753 ( 3.336 -3.336 -5.250) 7.059 2.787 ( 4.444 -4.444 3.357) 7.125 3.537 ( -1.536 1.536 9.764) 10.003 3.773 ( -3.175 3.175 -2.839) 5.312 4.526 ( -13.137 13.137 -6.514) 19.688 4.533 ( 5.005 -5.005 1.825) 7.309 4.870 ( 10.765 -10.765 -3.100) 15.536 5.507 ( 15.357 -15.357 -8.514) 23.327 6.401 ( -11.370 11.370 4.033) 16.577 6.505 ( -4.455 4.455 0.243) 6.305 8.021 ( 13.582 -13.582 3.311) 19.491 8.030 ( 12.961 -12.961 -1.441) 18.386 8.918 ( 9.797 -9.797 -2.317) 14.047 10.002 ( 11.539 -11.539 -4.409) 16.903 10.927 ( -10.557 10.557 -6.895) 16.445 14.025 ( -14.010 14.010 6.662) 20.903 15.436 ( -6.283 6.283 0.815) 8.923 16.667 ( -18.626 18.626 0.121) 26.342 20.353 ( 7.839 -7.839 -1.204) 11.152 ======================= Grid point 199 (81/126) ======================= q-point: ( 0.12 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 10.615 -16.502 13.652) 23.903 1.602 ( 6.395 -13.284 16.327) 21.998 2.515 ( 1.767 -5.540 -2.420) 6.298 2.665 ( 4.903 -5.767 -4.683) 8.901 2.882 ( 7.751 -18.826 24.449) 31.816 3.700 ( 4.669 2.418 -0.366) 5.271 3.971 ( 8.334 -4.820 -0.930) 9.672 4.698 ( -1.595 9.366 -4.229) 10.400 4.955 ( 0.517 -26.877 -16.777) 31.687 5.763 ( -14.484 16.735 -7.035) 23.223 6.608 ( 2.595 -4.965 4.866) 7.420 6.749 ( -7.168 -7.399 -0.416) 10.310 7.081 ( 16.295 -6.820 0.699) 17.678 7.565 ( -3.966 -9.382 -0.101) 10.186 8.225 ( 13.525 -12.431 -2.353) 18.520 9.180 ( 16.244 -36.104 -23.769) 46.177 11.423 ( -2.727 4.689 -3.092) 6.243 14.896 ( -11.473 28.415 9.687) 32.138 15.783 ( -7.091 14.224 12.729) 20.362 17.664 ( -18.807 2.386 0.237) 18.960 19.607 ( 20.064 -15.383 -8.512) 26.677 ======================= Grid point 205 (82/126) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( -15.480 0.000 0.000) 15.480 2.229 ( -27.738 0.000 0.000) 27.738 2.538 ( 3.287 -0.000 -0.000) 3.287 2.774 ( 1.847 -0.000 -0.000) 1.847 3.292 ( -15.985 0.000 0.000) 15.985 3.713 ( -1.595 0.000 0.000) 1.595 3.858 ( -1.515 0.000 0.000) 1.515 4.327 ( 11.563 -0.000 -0.000) 11.563 5.523 ( 8.302 -0.000 -0.000) 8.302 6.439 ( -20.271 0.000 0.000) 20.271 6.905 ( -9.835 0.000 0.000) 9.835 7.227 ( -9.718 0.000 0.000) 9.718 7.252 ( -6.965 0.000 0.000) 6.965 7.859 ( -5.280 0.000 0.000) 5.280 8.283 ( -1.260 0.000 0.000) 1.260 10.467 ( -14.310 0.000 0.000) 14.310 11.450 ( 6.574 -0.000 -0.000) 6.574 14.320 ( 16.273 -0.000 -0.000) 16.273 15.030 ( -3.700 0.000 0.000) 3.700 17.954 ( -1.099 0.000 0.000) 1.099 19.647 ( 1.391 -0.000 -0.000) 1.391 ======================= Grid point 207 (83/126) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 19.084 -0.000 13.184) 23.195 1.535 ( 15.325 -0.000 18.178) 23.776 2.532 ( -0.699 0.000 -6.351) 6.390 2.564 ( 18.442 -0.000 6.655) 19.606 2.815 ( 15.704 -0.000 18.506) 24.271 3.607 ( 1.827 0.000 -0.672) 1.947 3.923 ( -0.487 0.000 -1.322) 1.409 4.704 ( -8.905 0.000 -4.779) 10.107 4.974 ( 26.835 0.000 -17.375) 31.969 5.933 ( -18.663 0.000 -6.647) 19.811 6.545 ( 10.125 -0.000 4.077) 10.915 6.874 ( 7.713 0.000 -2.521) 8.114 6.890 ( 11.064 -0.000 4.944) 12.118 7.623 ( 4.867 0.000 -0.759) 4.926 8.065 ( 12.447 0.000 -1.836) 12.581 8.995 ( 45.288 0.000 -26.078) 52.259 11.450 ( -4.649 0.000 -2.150) 5.122 15.014 ( -32.796 -0.000 10.994) 34.590 15.862 ( -18.035 -0.000 12.899) 22.173 17.915 ( 0.886 -0.000 0.257) 0.922 19.340 ( 18.250 0.000 -9.755) 20.693 ======================= Grid point 208 (84/126) ======================= q-point: ( 0.17 0.58 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( 4.235 -0.000 1.985) 4.677 2.446 ( -0.256 0.000 -0.870) 0.907 2.446 ( 9.791 0.000 -3.175) 10.293 2.984 ( 6.840 -0.000 4.821) 8.368 3.525 ( -10.814 0.000 0.054) 10.814 3.700 ( 1.640 0.000 -0.793) 1.821 4.053 ( -6.354 -0.000 1.515) 6.532 4.260 ( 6.136 -0.000 2.433) 6.601 5.214 ( -0.399 0.000 -2.000) 2.040 6.521 ( 17.854 0.000 -3.383) 18.172 7.138 ( 3.287 -0.000 0.944) 3.420 7.301 ( 5.464 -0.000 -0.329) 5.474 7.458 ( 2.833 -0.000 1.324) 3.128 7.940 ( 3.509 0.000 -0.390) 3.531 8.371 ( -0.031 -0.000 0.072) 0.078 10.690 ( 15.837 -0.000 -0.401) 15.842 11.144 ( -0.130 0.000 -10.031) 10.031 13.785 ( -7.348 -0.000 8.969) 11.595 15.395 ( -5.451 0.000 -2.059) 5.827 17.976 ( 0.549 -0.000 0.059) 0.552 19.612 ( -0.914 0.000 -0.102) 0.920 ======================= Grid point 223 (85/126) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( -0.000 1.477 -0.000) 1.477 2.557 ( 0.000 1.068 0.000) 1.068 2.779 ( 0.000 2.873 0.000) 2.873 2.836 ( 0.000 0.264 -0.000) 0.264 3.529 ( 0.000 -8.394 -0.000) 8.394 3.589 ( 0.000 3.558 0.000) 3.558 4.245 ( 0.000 4.068 -0.000) 4.068 4.616 ( 0.000 -12.514 0.000) 12.514 5.080 ( 0.000 -25.637 0.000) 25.637 5.707 ( 0.000 20.744 0.000) 20.744 6.099 ( -0.000 -9.587 0.000) 9.587 6.389 ( 0.000 -10.432 -0.000) 10.432 8.597 ( 0.000 21.388 0.000) 21.388 8.928 ( 0.000 6.705 -0.000) 6.705 9.339 ( 0.000 7.227 -0.000) 7.227 9.820 ( 0.000 -15.316 0.000) 15.316 10.824 ( 0.000 -7.913 0.000) 7.913 13.225 ( 0.000 -6.070 0.000) 6.070 15.161 ( 0.000 -2.920 0.000) 2.920 15.516 ( 0.000 -26.157 0.000) 26.157 20.590 ( 0.000 3.517 0.000) 3.517 ======================= Grid point 226 (86/126) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( 2.589 9.272 0.000) 9.626 2.459 ( -0.991 0.182 0.000) 1.008 2.714 ( 0.894 -4.826 -0.000) 4.908 2.791 ( 2.612 20.668 0.000) 20.832 3.285 ( -5.651 -2.139 0.000) 6.042 3.992 ( 22.001 -1.345 -0.000) 22.043 4.022 ( -0.751 10.861 0.000) 10.887 4.137 ( 1.682 -8.244 -0.000) 8.414 5.348 ( -3.470 -5.642 -0.000) 6.624 6.623 ( -9.684 8.432 0.000) 12.840 6.949 ( -18.365 8.033 0.000) 20.045 7.131 ( -18.510 2.404 0.000) 18.666 7.361 ( 9.585 1.379 -0.000) 9.684 8.167 ( 15.491 5.860 -0.000) 16.562 8.512 ( 16.306 1.487 -0.000) 16.374 10.636 ( -8.218 10.071 0.000) 12.999 11.256 ( -3.757 -9.711 -0.000) 10.412 13.999 ( -4.116 -10.875 -0.000) 11.628 15.107 ( -1.055 4.743 0.000) 4.859 17.613 ( -30.825 0.023 0.000) 30.825 19.854 ( 19.014 -1.429 -0.000) 19.068 ======================= Grid point 228 (87/126) ======================= q-point: ( 0.17 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.550 ( -1.340 1.340 -2.735) 3.327 2.571 ( -0.080 0.080 2.147) 2.150 2.823 ( -1.640 1.640 4.288) 4.875 2.830 ( -1.075 1.075 -5.742) 5.940 3.422 ( 2.846 -2.846 -4.889) 6.333 3.639 ( -1.247 1.247 4.861) 5.171 4.333 ( 0.618 -0.618 22.057) 22.074 4.435 ( 3.756 -3.756 -18.709) 19.448 4.782 ( 12.108 -12.108 0.363) 17.127 6.004 ( 4.459 -4.459 -0.262) 6.312 6.015 ( -5.330 5.330 -7.881) 10.906 6.177 ( 0.944 -0.944 7.192) 7.315 8.910 ( -7.431 7.431 2.467) 10.795 8.914 ( -7.724 7.724 -3.102) 11.356 9.432 ( -2.436 2.436 0.981) 3.582 9.635 ( 7.228 -7.228 -2.627) 10.554 10.734 ( 3.789 -3.789 3.713) 6.519 13.170 ( 4.840 -4.840 0.031) 6.845 15.130 ( 1.603 -1.603 -0.872) 2.428 15.239 ( 12.427 -12.427 -0.061) 17.575 20.623 ( -0.552 0.552 0.187) 0.803 ======================= Grid point 230 (88/126) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.467 ( 2.386 -1.723 -0.000) 2.943 2.481 ( 3.940 5.216 0.000) 6.537 2.613 ( 1.427 -5.705 -0.000) 5.881 3.148 ( -2.736 -3.021 -0.000) 4.076 3.179 ( -1.244 15.694 0.000) 15.743 4.027 ( -4.092 -2.072 0.000) 4.587 4.061 ( 0.513 -2.605 -0.000) 2.655 4.545 ( 28.377 1.064 -0.000) 28.397 5.151 ( -5.446 -5.428 0.000) 7.689 6.263 ( -28.171 -1.199 0.000) 28.196 6.736 ( -20.120 -0.597 0.000) 20.128 6.776 ( -10.952 2.087 0.000) 11.149 7.673 ( 20.610 -1.240 -0.000) 20.647 8.542 ( 13.479 0.784 -0.000) 13.501 8.867 ( 15.480 0.586 -0.000) 15.491 10.556 ( -15.851 7.300 0.000) 17.451 10.913 ( -6.541 -13.468 -0.000) 14.972 13.755 ( -5.781 -2.858 0.000) 6.449 15.167 ( -2.791 4.957 0.000) 5.688 16.890 ( -38.493 0.253 0.000) 38.494 20.208 ( 16.421 -0.391 -0.000) 16.426 ======================= Grid point 235 (89/126) ======================= q-point: (-0.83 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.446 ( 4.523 -6.013 -0.000) 7.524 2.583 ( 0.237 -0.633 -0.000) 0.676 2.682 ( 6.213 4.814 -0.000) 7.860 3.041 ( -1.690 -3.786 -0.000) 4.146 3.374 ( -3.990 9.542 0.000) 10.343 3.825 ( -4.802 -6.854 -0.000) 8.369 4.007 ( -6.138 2.474 0.000) 6.618 4.926 ( -2.968 -7.219 -0.000) 7.806 5.070 ( 21.129 -3.435 -0.000) 21.407 5.753 ( -18.636 5.420 0.000) 19.408 6.396 ( -13.404 1.817 0.000) 13.527 6.465 ( -11.513 -9.948 0.000) 15.216 8.114 ( 24.262 -1.002 -0.000) 24.282 8.698 ( 8.807 -8.193 -0.000) 12.029 9.124 ( 11.050 -1.872 -0.000) 11.208 10.365 ( -18.553 9.896 0.000) 21.028 10.518 ( -3.764 -13.327 -0.000) 13.849 13.667 ( -6.320 5.706 0.000) 8.515 15.194 ( -4.269 4.924 0.000) 6.517 16.198 ( -33.485 5.597 0.000) 33.950 20.462 ( 9.068 -0.218 -0.000) 9.070 ======================= Grid point 240 (90/126) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.438 ( 6.120 -6.120 -0.000) 8.655 2.566 ( -1.314 1.314 0.000) 1.858 2.891 ( -2.010 2.010 0.000) 2.843 2.904 ( 4.382 -4.382 -0.000) 6.197 3.425 ( -6.102 6.102 0.000) 8.630 3.681 ( 2.103 -2.103 -0.000) 2.975 3.955 ( -8.025 8.025 0.000) 11.349 4.814 ( 4.874 -4.874 -0.000) 6.893 5.146 ( -1.414 1.414 0.000) 1.999 5.874 ( 6.090 -6.090 -0.000) 8.613 6.064 ( -3.588 3.588 0.000) 5.074 6.284 ( -6.781 6.781 0.000) 9.590 8.482 ( 10.605 -10.605 -0.000) 14.998 8.588 ( 12.262 -12.262 -0.000) 17.342 9.219 ( 6.321 -6.321 -0.000) 8.939 10.269 ( -15.664 15.664 0.000) 22.153 10.328 ( 5.366 -5.366 -0.000) 7.589 13.676 ( -8.252 8.252 0.000) 11.671 15.199 ( -4.878 4.878 0.000) 6.899 15.896 ( -18.990 18.990 0.000) 26.856 20.552 ( 2.978 -2.978 -0.000) 4.212 ======================= Grid point 244 (91/126) ======================= q-point: ( 0.17 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( -0.908 -7.932 1.531) 8.130 2.289 ( 5.036 -7.323 7.256) 11.473 2.511 ( 6.477 -1.510 -3.617) 7.571 2.853 ( 1.405 -7.390 0.461) 7.536 3.646 ( -2.062 3.603 5.149) 6.614 3.832 ( 6.923 1.584 -3.872) 8.089 4.056 ( 3.550 -10.721 9.798) 14.951 4.255 ( 6.403 6.876 -3.261) 9.946 5.186 ( -9.150 3.981 -5.234) 11.268 5.996 ( -4.222 -28.748 -6.385) 29.750 6.947 ( -14.307 -7.243 1.368) 16.094 7.075 ( -17.711 -5.549 1.863) 18.653 7.230 ( 11.450 -2.666 -0.710) 11.777 8.041 ( 13.238 -9.573 0.678) 16.351 8.514 ( 14.102 -3.788 -0.227) 14.604 10.220 ( 0.227 -27.504 -7.444) 28.494 11.139 ( -6.074 5.340 -4.592) 9.300 14.006 ( -3.368 17.736 6.425) 19.163 15.497 ( -2.896 7.379 0.638) 7.953 17.626 ( -28.511 0.421 0.175) 28.515 19.843 ( 18.448 -1.557 -0.819) 18.532 ======================= Grid point 249 (92/126) ======================= q-point: ( 0.17 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( 2.982 -5.993 5.256) 8.511 2.281 ( 8.754 -8.279 11.210) 16.457 2.619 ( 7.841 -2.335 -3.804) 9.022 2.735 ( 2.359 -8.333 -2.995) 9.163 3.595 ( -3.584 -0.801 11.866) 12.421 3.805 ( -0.014 -1.937 3.063) 3.624 4.290 ( 16.302 4.710 1.032) 17.000 4.536 ( 13.070 -3.670 -5.500) 14.648 4.973 ( -20.707 8.421 -6.946) 23.408 5.336 ( 2.335 -29.497 -9.216) 30.992 6.615 ( -7.687 -0.845 0.443) 7.746 6.675 ( -14.379 1.689 3.015) 14.788 7.551 ( 23.276 -2.642 0.257) 23.427 7.937 ( 5.302 -19.677 1.371) 20.425 8.680 ( 13.780 -8.952 -1.975) 16.550 9.769 ( 11.163 -24.754 -9.313) 28.707 11.127 ( -8.855 8.586 -3.209) 12.745 14.285 ( -11.357 21.445 6.327) 25.078 15.565 ( -6.294 8.271 1.901) 10.566 17.111 ( -25.377 8.173 0.156) 26.662 20.118 ( 15.719 -7.674 -1.909) 17.596 ======================= Grid point 256 (93/126) ======================= q-point: ( 0.17 0.33 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 13.822 -13.822 17.363) 26.146 1.339 ( 12.619 -12.619 19.037) 26.094 2.280 ( 12.271 -12.271 25.152) 30.558 2.606 ( 2.766 -2.766 -7.440) 8.406 2.646 ( 4.933 -4.933 6.711) 9.680 3.756 ( 1.991 -1.991 -2.809) 3.977 3.765 ( 9.447 -9.447 -0.100) 13.361 4.566 ( 10.019 -10.019 -15.868) 21.273 4.912 ( -10.402 10.402 -5.514) 15.710 6.088 ( -13.929 13.929 -4.039) 20.109 6.580 ( 1.054 -1.054 6.298) 6.472 6.598 ( 4.748 -4.748 -4.351) 8.001 6.890 ( 10.987 -10.987 0.337) 15.541 7.479 ( -1.233 1.233 -0.764) 1.903 7.942 ( 14.319 -14.319 -2.532) 20.408 8.458 ( 33.368 -33.368 -24.423) 53.135 11.501 ( -2.851 2.851 -1.400) 4.268 15.404 ( -18.984 18.984 14.803) 30.657 16.158 ( -22.810 22.810 12.892) 34.739 17.751 ( -7.234 7.234 0.245) 10.233 19.178 ( 26.625 -26.625 -14.394) 40.310 ======================= Grid point 258 (94/126) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( -10.067 0.000 0.000) 10.067 2.472 ( 3.241 -0.000 -0.000) 3.241 2.705 ( 4.699 -0.000 -0.000) 4.699 2.761 ( -24.641 0.000 0.000) 24.641 3.367 ( 4.918 -0.000 -0.000) 4.918 3.732 ( -0.235 0.000 0.000) 0.235 4.034 ( -12.414 0.000 0.000) 12.414 4.119 ( 8.287 -0.000 -0.000) 8.287 5.383 ( 6.088 -0.000 -0.000) 6.088 6.727 ( -7.975 0.000 0.000) 7.975 7.069 ( -6.292 0.000 0.000) 6.292 7.357 ( -3.323 0.000 0.000) 3.323 7.389 ( -6.261 0.000 0.000) 6.261 7.945 ( -3.080 0.000 0.000) 3.080 8.309 ( -1.562 0.000 0.000) 1.562 10.720 ( -10.781 0.000 0.000) 10.781 11.294 ( 9.393 -0.000 -0.000) 9.393 14.042 ( 11.165 -0.000 -0.000) 11.165 15.118 ( -5.053 0.000 0.000) 5.053 17.972 ( -0.712 0.000 0.000) 0.712 19.615 ( 1.466 -0.000 -0.000) 1.466 ======================= Grid point 260 (95/126) ======================= q-point: ( 0.21 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 15.454 -0.000 18.580) 24.167 1.194 ( 19.064 -0.000 20.290) 27.841 2.157 ( 15.481 -0.000 38.488) 41.485 2.543 ( -0.365 0.000 -7.373) 7.382 2.628 ( 6.563 0.000 -2.158) 6.909 3.578 ( 1.074 0.000 -0.182) 1.089 3.792 ( 14.641 0.000 -3.063) 14.958 4.481 ( 10.958 0.000 -14.352) 18.057 5.048 ( -17.200 0.000 -7.969) 18.957 6.300 ( -14.057 0.000 -5.477) 15.086 6.378 ( 6.066 -0.000 4.325) 7.450 6.687 ( 7.462 -0.000 2.866) 7.994 6.747 ( 4.604 0.000 -2.588) 5.282 7.546 ( 2.640 0.000 -0.823) 2.765 7.763 ( 16.496 0.000 -2.329) 16.659 8.046 ( 45.084 0.000 -19.033) 48.937 11.531 ( -3.022 0.000 -0.809) 3.129 15.591 ( -19.748 -0.000 15.868) 25.333 16.469 ( -47.008 -0.000 10.100) 48.081 17.902 ( 0.484 -0.000 0.281) 0.560 18.777 ( 39.801 0.000 -15.687) 42.781 ======================= Grid point 261 (96/126) ======================= q-point: ( 0.21 0.54 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 7.996 -0.000 6.199) 10.118 2.247 ( 9.686 -0.000 3.005) 10.141 2.429 ( 1.364 0.000 -4.154) 4.372 2.838 ( 7.606 -0.000 -0.158) 7.608 3.663 ( 1.916 0.000 -1.097) 2.208 3.721 ( -8.913 -0.000 1.840) 9.101 4.046 ( 14.466 -0.000 10.334) 17.778 4.203 ( -7.628 0.000 -1.823) 7.843 5.280 ( -6.450 0.000 -5.341) 8.375 6.041 ( 29.561 0.000 -7.147) 30.413 7.027 ( 7.722 -0.000 2.949) 8.266 7.160 ( 8.178 0.000 -2.056) 8.432 7.361 ( 6.688 -0.000 2.620) 7.183 7.845 ( 5.760 0.000 -0.513) 5.783 8.345 ( 3.011 -0.000 0.155) 3.015 10.218 ( 30.359 0.000 -8.537) 31.537 11.201 ( -4.704 0.000 -3.645) 5.951 14.040 ( -18.359 -0.000 6.224) 19.385 15.527 ( -7.841 -0.000 0.818) 7.884 17.960 ( 0.961 -0.000 0.112) 0.968 19.612 ( 1.619 0.000 -0.762) 1.789 ======================= Grid point 280 (97/126) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( -0.000 0.334 -0.002) 0.334 2.567 ( 0.000 0.120 0.002) 0.120 2.835 ( 0.000 2.421 0.000) 2.421 2.850 ( 0.000 0.937 -0.000) 0.937 3.389 ( -0.000 -5.210 -0.000) 5.210 3.657 ( 0.000 2.897 0.000) 2.897 4.312 ( 0.000 2.435 -0.000) 2.435 4.408 ( -0.000 -7.400 0.000) 7.400 4.659 ( 0.000 -15.630 0.000) 15.630 5.959 ( -0.000 -4.535 0.000) 4.535 6.026 ( 0.000 10.902 0.000) 10.902 6.209 ( -0.000 -6.901 -0.000) 6.901 8.945 ( 0.000 12.510 0.000) 12.510 9.035 ( 0.000 3.781 -0.000) 3.781 9.445 ( 0.000 3.419 -0.000) 3.419 9.570 ( -0.000 -8.943 0.000) 8.943 10.695 ( 0.000 -4.689 0.000) 4.689 13.118 ( 0.000 -4.202 0.000) 4.202 15.114 ( 0.000 -1.650 0.000) 1.650 15.115 ( 0.000 -13.605 -0.000) 13.605 20.627 ( 0.000 0.678 0.000) 0.678 ======================= Grid point 283 (98/126) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( 2.000 4.688 0.000) 5.096 2.426 ( 1.504 -2.722 -0.000) 3.110 2.587 ( 1.032 -6.854 -0.000) 6.931 3.193 ( -1.851 -6.448 -0.000) 6.708 3.201 ( -0.822 18.370 0.000) 18.388 3.935 ( 17.065 -3.329 -0.000) 17.386 4.037 ( 1.309 -1.309 -0.000) 1.851 4.208 ( -0.018 6.098 0.000) 6.098 5.240 ( -3.163 -5.192 -0.000) 6.080 6.658 ( -10.061 -4.871 0.000) 11.178 7.084 ( -17.596 4.972 0.000) 18.285 7.145 ( -19.083 -1.107 0.000) 19.115 7.352 ( 8.392 -2.081 -0.000) 8.647 8.232 ( 17.072 0.554 -0.000) 17.081 8.542 ( 15.746 1.314 -0.000) 15.801 10.810 ( -9.006 7.593 0.000) 11.780 11.018 ( -3.744 -14.516 -0.000) 14.991 13.850 ( -3.478 -3.767 -0.000) 5.127 15.213 ( -1.675 5.818 0.000) 6.054 17.615 ( -31.433 0.204 0.000) 31.434 19.837 ( 18.905 -0.178 -0.000) 18.906 ======================= Grid point 288 (99/126) ======================= q-point: (-0.79 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( 2.766 -6.850 -0.000) 7.387 2.549 ( 2.999 -1.336 -0.000) 3.284 2.560 ( 5.574 2.481 -0.000) 6.102 3.055 ( 0.243 -6.131 -0.000) 6.136 3.450 ( -3.436 11.330 0.000) 11.839 3.936 ( -4.693 -6.360 -0.000) 7.904 4.082 ( -1.376 4.714 0.000) 4.910 4.551 ( 25.781 -0.650 -0.000) 25.789 5.029 ( -6.554 -6.666 -0.000) 9.348 6.175 ( -18.841 -9.333 0.000) 21.026 6.712 ( -17.963 -1.777 0.000) 18.051 6.731 ( -16.399 -4.604 0.000) 17.033 7.644 ( 21.633 -1.586 -0.000) 21.691 8.486 ( 12.649 -6.365 -0.000) 14.160 8.864 ( 14.801 -1.283 -0.000) 14.856 10.596 ( -3.721 -18.397 -0.000) 18.770 10.710 ( -15.271 8.414 0.000) 17.436 13.782 ( -5.024 5.787 0.000) 7.664 15.277 ( -3.836 6.049 0.000) 7.163 16.917 ( -37.180 2.388 0.000) 37.257 20.209 ( 16.144 0.168 -0.000) 16.145 ======================= Grid point 293 (100/126) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( 5.388 -6.192 -0.000) 8.208 2.577 ( 0.739 -0.283 -0.000) 0.791 2.742 ( 8.665 0.374 -0.000) 8.673 2.940 ( 0.032 -6.025 -0.000) 6.025 3.546 ( -5.779 7.934 0.000) 9.816 3.703 ( -4.099 -4.258 -0.000) 5.910 4.147 ( -8.895 11.569 0.000) 14.594 4.756 ( -0.953 -9.570 -0.000) 9.618 4.993 ( 18.784 -4.472 -0.000) 19.309 5.745 ( -0.326 -10.276 -0.000) 10.281 6.308 ( -15.983 -0.914 0.000) 16.009 6.443 ( -9.294 2.800 0.000) 9.707 8.085 ( 23.934 -2.003 -0.000) 24.018 8.446 ( 6.306 -16.857 -0.000) 17.997 9.051 ( 10.466 -5.670 -0.000) 11.904 10.238 ( 3.782 -14.496 -0.000) 14.982 10.597 ( -16.357 13.035 0.000) 20.915 13.844 ( -8.138 11.502 0.000) 14.090 15.304 ( -5.465 6.083 0.000) 8.178 16.368 ( -27.861 11.561 0.000) 30.164 20.441 ( 8.572 -2.398 -0.000) 8.901 ======================= Grid point 302 (101/126) ======================= q-point: ( 0.21 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 0.635 -7.481 8.367) 11.241 2.107 ( 7.501 -10.816 11.092) 17.212 2.472 ( 6.114 -2.294 -5.221) 8.361 2.690 ( 1.889 -9.011 -5.426) 10.687 3.646 ( -0.645 -4.276 10.222) 11.099 3.771 ( 4.018 -9.558 9.876) 14.319 3.954 ( 11.342 3.189 1.125) 11.836 4.387 ( 3.398 6.748 -8.576) 11.429 5.332 ( -9.310 -14.530 -8.279) 19.140 5.348 ( -6.187 -9.288 -7.607) 13.506 6.788 ( -8.255 -8.227 0.683) 11.675 6.942 ( -8.698 -7.356 2.923) 11.760 7.176 ( 9.662 -2.862 -0.175) 10.079 7.813 ( 6.765 -12.748 0.782) 14.453 8.396 ( 13.207 -8.235 -1.131) 15.605 9.577 ( 7.376 -35.963 -11.998) 38.623 11.265 ( -4.732 6.832 -1.498) 8.444 14.463 ( -6.105 27.708 6.368) 29.079 15.673 ( -4.134 10.354 2.476) 11.421 17.638 ( -24.923 0.866 0.173) 24.939 19.751 ( 19.062 -8.518 -2.449) 21.022 ======================= Grid point 307 (102/126) ======================= q-point: ( 0.21 0.54 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 4.286 -4.286 10.548) 12.166 2.083 ( 11.133 -11.133 13.467) 20.719 2.528 ( 7.515 -7.515 -3.906) 11.322 2.593 ( 4.299 -4.299 -9.166) 11.000 3.541 ( 5.537 -5.537 20.995) 22.408 3.770 ( 0.363 -0.363 5.013) 5.039 4.258 ( 14.244 -14.244 0.294) 20.146 4.473 ( -2.932 2.932 -9.147) 10.043 4.823 ( 17.246 -17.246 -13.830) 28.038 5.281 ( -19.173 19.173 -5.959) 27.761 6.603 ( -0.385 0.385 -1.597) 1.687 6.737 ( -3.750 3.750 4.966) 7.266 7.462 ( 15.055 -15.055 -0.242) 21.292 7.561 ( 7.686 -7.686 1.332) 10.950 8.456 ( 13.133 -13.133 -2.359) 18.722 9.266 ( 24.658 -24.658 -12.237) 36.956 11.288 ( -7.003 7.003 -1.189) 9.975 14.728 ( -21.536 21.536 7.588) 31.387 15.744 ( -9.266 9.266 2.681) 13.376 17.328 ( -13.900 13.900 0.129) 19.658 19.876 ( 16.673 -16.673 -3.633) 23.858 ======================= Grid point 312 (103/126) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( -4.577 0.000 0.000) 4.577 2.411 ( 2.825 -0.000 -0.000) 2.825 2.576 ( 7.660 -0.000 -0.000) 7.660 3.210 ( -19.358 0.000 0.000) 19.358 3.217 ( 8.877 -0.000 -0.000) 8.877 3.723 ( 1.103 -0.000 -0.000) 1.103 4.022 ( 0.955 -0.000 -0.000) 0.955 4.234 ( -6.404 0.000 0.000) 6.404 5.272 ( 4.952 -0.000 -0.000) 4.952 6.747 ( 6.054 -0.000 -0.000) 6.054 7.152 ( -1.923 0.000 0.000) 1.923 7.377 ( 1.445 -0.000 -0.000) 1.445 7.473 ( -2.034 0.000 0.000) 2.034 7.974 ( 0.222 -0.000 -0.000) 0.222 8.345 ( -1.828 0.000 0.000) 1.828 10.902 ( -7.657 0.000 0.000) 7.657 11.056 ( 14.819 -0.000 -0.000) 14.819 13.886 ( 4.146 -0.000 -0.000) 4.146 15.230 ( -6.141 0.000 0.000) 6.141 17.981 ( -0.101 0.000 0.000) 0.101 19.599 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 314 (104/126) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( -0.000 -0.000 22.365) 22.365 0.929 ( -0.000 -0.000 22.365) 22.365 2.015 ( -0.000 -0.000 50.426) 50.426 2.546 ( 0.000 0.000 -7.711) 7.711 2.546 ( 0.000 0.000 -7.711) 7.711 3.567 ( -0.000 -0.000 0.018) 0.018 3.567 ( -0.000 -0.000 0.018) 0.018 4.402 ( 0.000 0.000 -11.373) 11.373 5.316 ( 0.000 0.000 -18.647) 18.647 6.315 ( -0.000 -0.000 4.418) 4.418 6.315 ( -0.000 -0.000 4.418) 4.418 6.700 ( 0.000 0.000 -2.624) 2.624 6.700 ( 0.000 0.000 -2.624) 2.624 7.520 ( 0.000 0.000 -0.838) 0.838 7.520 ( 0.000 0.000 -0.838) 0.838 7.546 ( 0.000 0.000 -1.958) 1.958 11.562 ( 0.000 0.000 -0.437) 0.437 15.776 ( -0.000 -0.000 16.652) 16.652 17.471 ( 0.000 0.000 -13.961) 13.961 17.897 ( -0.000 -0.000 0.289) 0.289 17.897 ( -0.000 -0.000 0.289) 0.289 ======================= Grid point 315 (105/126) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 13.081 -0.000 9.818) 16.356 2.068 ( 8.307 -0.000 11.582) 14.253 2.405 ( 0.958 0.000 -6.839) 6.905 2.669 ( 9.524 0.000 -6.139) 11.332 3.626 ( 1.747 0.000 -0.958) 1.993 3.710 ( 18.305 -0.000 20.122) 27.203 3.876 ( -6.055 -0.000 3.460) 6.974 4.357 ( -8.421 0.000 -8.702) 12.110 5.364 ( 35.519 0.000 -10.458) 37.026 5.483 ( -12.388 0.000 -6.374) 13.932 6.840 ( 10.487 -0.000 4.349) 11.353 6.987 ( 8.850 0.000 -3.198) 9.410 7.195 ( 9.755 -0.000 3.695) 10.432 7.722 ( 6.198 0.000 -0.620) 6.229 8.240 ( 7.719 0.000 -0.704) 7.751 9.499 ( 40.815 0.000 -12.734) 42.755 11.313 ( -6.156 0.000 -0.990) 6.235 14.524 ( -30.055 -0.000 6.414) 30.732 15.717 ( -11.284 -0.000 2.640) 11.588 17.939 ( 1.056 -0.000 0.153) 1.067 19.510 ( 9.592 0.000 -2.627) 9.945 ======================= Grid point 338 (106/126) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( 0.000 0.000 -3.414) 3.414 2.568 ( 0.000 0.000 3.414) 3.414 2.862 ( 0.000 0.000 -6.869) 6.869 2.862 ( -0.000 -0.000 6.869) 6.869 3.334 ( 0.000 0.000 -0.000) 0.000 3.689 ( -0.000 -0.000 0.000) 0.000 4.337 ( 0.000 0.000 -22.907) 22.907 4.337 ( 0.000 0.000 22.907) 22.907 4.492 ( -0.000 -0.000 0.000) 0.000 5.914 ( -0.000 -0.000 0.000) 0.000 6.136 ( 0.000 0.000 -7.349) 7.349 6.136 ( 0.000 0.000 7.349) 7.349 9.074 ( -0.000 -0.000 -2.845) 2.845 9.074 ( -0.000 -0.000 2.845) 2.845 9.479 ( 0.000 0.000 -0.499) 0.499 9.479 ( -0.000 -0.000 0.499) 0.499 10.647 ( 0.000 0.000 0.000) 0.000 13.073 ( 0.000 0.000 0.000) 0.000 14.978 ( -0.000 -0.000 0.000) 0.000 15.097 ( 0.000 0.000 -0.000) 0.000 20.632 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 343 (107/126) ======================= q-point: (-0.75 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( -0.183 -5.601 -0.000) 5.604 2.469 ( 3.302 0.030 -0.000) 3.302 2.474 ( 4.061 -3.849 -0.000) 5.595 3.041 ( 0.853 -8.520 -0.000) 8.562 3.505 ( -1.909 12.169 0.000) 12.318 3.859 ( 13.028 -4.186 -0.000) 13.684 4.083 ( 0.689 5.032 0.000) 5.079 4.261 ( 1.098 -0.571 -0.000) 1.238 5.149 ( -4.629 -3.483 0.000) 5.794 6.426 ( -6.733 -18.393 -0.000) 19.587 7.085 ( -17.676 -4.785 0.000) 18.312 7.137 ( -21.325 0.246 0.000) 21.327 7.292 ( 11.661 -3.532 -0.000) 12.184 8.190 ( 16.542 -4.684 -0.000) 17.192 8.554 ( 14.891 -0.464 -0.000) 14.898 10.658 ( -2.329 -21.765 -0.000) 21.889 10.953 ( -8.507 6.995 0.000) 11.013 13.862 ( -2.832 5.403 0.000) 6.101 15.340 ( -2.314 6.943 0.000) 7.318 17.620 ( -30.616 0.314 0.000) 30.618 19.843 ( 18.573 0.504 -0.000) 18.579 ======================= Grid point 348 (108/126) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.237 ( 2.453 -5.878 -0.000) 6.369 2.528 ( 4.152 -1.098 -0.000) 4.295 2.568 ( 8.456 -2.064 -0.000) 8.704 2.907 ( 2.673 -8.646 -0.000) 9.050 3.649 ( -4.356 8.964 0.000) 9.967 3.807 ( -4.538 -5.561 -0.000) 7.178 4.226 ( 0.797 8.496 0.000) 8.533 4.514 ( 24.479 -2.998 -0.000) 24.661 4.902 ( -12.124 -5.020 0.000) 13.122 5.832 ( -5.827 -24.846 -0.000) 25.521 6.667 ( -13.267 -2.565 0.000) 13.513 6.675 ( -20.413 -0.294 0.000) 20.416 7.605 ( 22.814 -2.396 -0.000) 22.939 8.287 ( 9.843 -13.424 -0.000) 16.646 8.803 ( 14.073 -5.004 -0.000) 14.936 10.175 ( 2.515 -23.471 -0.000) 23.605 10.896 ( -12.933 10.050 0.000) 16.379 13.988 ( -6.025 14.673 0.000) 15.861 15.411 ( -5.011 7.438 0.000) 8.969 16.987 ( -33.025 4.724 0.000) 33.362 20.196 ( 15.846 -2.037 -0.000) 15.977 ======================= Grid point 353 (109/126) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( 4.684 -4.684 -0.000) 6.625 2.560 ( 1.774 -1.774 -0.000) 2.509 2.667 ( 7.781 -7.781 -0.000) 11.004 2.821 ( 5.622 -5.622 -0.000) 7.951 3.680 ( -1.794 1.794 0.000) 2.537 3.694 ( -6.691 6.691 0.000) 9.462 4.458 ( -16.739 16.739 0.000) 23.673 4.562 ( 7.118 -7.118 -0.000) 10.066 4.842 ( 13.157 -13.157 -0.000) 18.607 5.414 ( 16.347 -16.347 -0.000) 23.117 6.439 ( -11.382 11.382 0.000) 16.096 6.510 ( -3.995 3.995 0.000) 5.650 8.016 ( 12.756 -12.756 -0.000) 18.039 8.055 ( 13.688 -13.688 -0.000) 19.358 8.895 ( 9.884 -9.884 -0.000) 13.978 9.946 ( 14.435 -14.435 -0.000) 20.415 10.865 ( -13.112 13.112 0.000) 18.543 14.102 ( -13.518 13.518 0.000) 19.117 15.436 ( -6.971 6.971 0.000) 9.858 16.668 ( -18.626 18.626 0.000) 26.341 20.341 ( 8.167 -8.167 -0.000) 11.550 ======================= Grid point 362 (110/126) ======================= q-point: ( 0.25 0.50 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 11.007 -13.113 13.016) 21.506 1.918 ( 3.107 -8.998 16.233) 18.819 2.406 ( 3.154 -5.028 -7.835) 9.829 2.518 ( 3.664 -6.259 -9.840) 12.224 3.410 ( 5.951 -14.760 27.654) 31.907 3.720 ( 8.105 1.408 2.016) 8.469 3.971 ( 6.170 -3.368 0.845) 7.080 4.544 ( -1.284 8.676 -11.519) 14.478 4.645 ( 1.794 -30.819 -14.681) 34.184 5.652 ( -15.353 18.639 -4.419) 24.549 6.636 ( -1.894 -6.482 -0.330) 6.761 6.796 ( -1.515 -6.917 3.479) 7.890 7.095 ( 13.843 -6.349 0.660) 15.244 7.564 ( -2.825 -10.519 -0.009) 10.892 8.182 ( 12.884 -13.039 -1.953) 18.434 8.824 ( 18.018 -37.656 -13.181) 43.776 11.396 ( -3.700 5.885 -0.384) 6.962 15.091 ( -13.385 33.773 9.461) 37.540 15.913 ( -6.829 13.606 2.242) 15.388 17.667 ( -18.816 2.364 0.145) 18.964 19.473 ( 21.681 -19.684 -5.176) 29.738 ======================= Grid point 368 (111/126) ======================= q-point: ( 0.29 0.71 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.360 ( 2.168 -0.000 -0.000) 2.168 2.416 ( 7.775 -0.000 -0.000) 7.775 2.434 ( 1.318 -0.000 -0.000) 1.318 3.031 ( 9.562 -0.000 -0.000) 9.562 3.524 ( -12.400 0.000 0.000) 12.400 3.692 ( 1.894 -0.000 -0.000) 1.894 4.073 ( -4.960 0.000 0.000) 4.960 4.280 ( 1.610 -0.000 -0.000) 1.610 5.196 ( 2.035 -0.000 -0.000) 2.035 6.487 ( 19.740 -0.000 -0.000) 19.740 7.146 ( 2.377 -0.000 -0.000) 2.377 7.299 ( 6.238 -0.000 -0.000) 6.238 7.471 ( 2.197 -0.000 -0.000) 2.197 7.936 ( 3.568 -0.000 -0.000) 3.568 8.371 ( -0.351 0.000 0.000) 0.351 10.682 ( 22.937 -0.000 -0.000) 22.937 11.039 ( -6.413 0.000 0.000) 6.413 13.891 ( -5.169 0.000 0.000) 5.169 15.364 ( -7.292 0.000 0.000) 7.292 17.976 ( 0.521 -0.000 -0.000) 0.521 19.611 ( -0.764 0.000 0.000) 0.764 ======================= Grid point 372 (112/126) ======================= q-point: ( 0.29 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 15.540 -0.000 12.335) 19.841 1.884 ( 11.649 -0.000 18.401) 21.778 2.391 ( 0.434 0.000 -8.004) 8.016 2.467 ( 9.333 0.000 -10.791) 14.267 3.345 ( 17.443 -0.000 29.445) 34.224 3.595 ( 1.342 0.000 -0.561) 1.454 3.947 ( -0.477 -0.000 2.976) 3.014 4.537 ( -1.670 0.000 -11.802) 11.920 4.656 ( 24.144 0.000 -15.400) 28.638 5.817 ( -19.662 0.000 -4.924) 20.269 6.631 ( 9.814 -0.000 4.781) 10.917 6.817 ( 7.826 0.000 -3.435) 8.547 6.978 ( 11.714 -0.000 3.883) 12.341 7.608 ( 4.933 0.000 -0.684) 4.980 8.030 ( 13.289 0.000 -1.667) 13.393 8.624 ( 44.858 0.000 -13.097) 46.731 11.433 ( -5.529 0.000 -0.175) 5.532 15.229 ( -39.169 -0.000 10.303) 40.501 15.986 ( -16.164 -0.000 1.727) 16.256 17.920 ( 0.858 -0.000 0.183) 0.877 19.190 ( 23.237 0.000 -5.771) 23.943 ======================= Grid point 404 (113/126) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( -1.635 -5.112 -0.000) 5.367 2.416 ( 6.258 -5.507 -0.000) 8.336 2.422 ( 5.947 -1.797 -0.000) 6.213 2.854 ( 2.172 -10.274 -0.000) 10.501 3.716 ( -2.287 9.480 0.000) 9.752 3.776 ( 8.652 -3.811 -0.000) 9.454 4.180 ( 2.436 3.365 0.000) 4.154 4.201 ( 4.395 -4.948 -0.000) 6.618 5.131 ( -8.866 2.712 0.000) 9.272 5.931 ( -3.672 -30.524 -0.000) 30.744 6.959 ( -14.430 -7.613 0.000) 16.315 7.095 ( -19.067 -4.419 0.000) 19.573 7.224 ( 12.740 -2.930 -0.000) 13.073 8.048 ( 13.724 -9.377 -0.000) 16.622 8.511 ( 13.796 -4.074 -0.000) 14.385 10.137 ( 1.235 -30.306 -0.000) 30.331 11.098 ( -6.979 7.627 0.000) 10.338 14.081 ( -3.138 16.671 0.000) 16.964 15.495 ( -3.086 8.633 0.000) 9.168 17.628 ( -28.474 0.433 0.000) 28.477 19.835 ( 18.422 -2.077 -0.000) 18.538 ======================= Grid point 409 (114/126) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( 1.523 -3.442 -0.000) 3.764 2.469 ( 11.159 -7.722 -0.000) 13.570 2.499 ( 4.307 -1.858 -0.000) 4.691 2.709 ( 5.450 -11.147 -0.000) 12.408 3.743 ( -3.196 -0.534 0.000) 3.240 3.804 ( -4.086 5.698 0.000) 7.012 4.355 ( 8.342 2.778 -0.000) 8.793 4.433 ( 23.985 -5.258 -0.000) 24.555 4.909 ( -22.019 8.258 0.000) 23.517 5.237 ( 2.556 -32.548 -0.000) 32.648 6.616 ( -7.026 -2.307 0.000) 7.395 6.708 ( -14.746 3.141 0.000) 15.077 7.553 ( 23.634 -2.563 -0.000) 23.773 7.952 ( 5.289 -19.728 -0.000) 20.425 8.659 ( 13.396 -9.361 -0.000) 16.343 9.670 ( 12.776 -26.423 -0.000) 29.350 11.101 ( -9.983 9.959 0.000) 14.101 14.356 ( -11.232 21.493 0.000) 24.251 15.576 ( -6.707 8.932 0.000) 11.170 17.113 ( -25.402 8.147 0.000) 26.676 20.099 ( 16.059 -8.393 -0.000) 18.120 ======================= Grid point 423 (115/126) ======================= q-point: ( 0.29 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 12.075 -12.075 14.923) 22.679 1.684 ( 12.345 -12.345 17.106) 24.442 2.330 ( 0.495 -0.495 -8.832) 8.860 2.443 ( 2.827 -2.827 -9.067) 9.909 3.148 ( 10.281 -10.281 33.710) 36.712 3.762 ( 3.954 -3.954 2.599) 6.167 3.762 ( 9.420 -9.420 -0.169) 13.323 4.255 ( 7.330 -7.330 -16.321) 19.335 4.713 ( -7.201 7.201 -14.047) 17.351 6.032 ( -16.975 16.975 -1.946) 24.085 6.544 ( 3.198 -3.198 -1.497) 4.764 6.678 ( 4.017 -4.017 3.850) 6.862 6.892 ( 12.077 -12.077 -0.064) 17.080 7.466 ( -1.068 1.068 -0.504) 1.592 7.897 ( 14.064 -14.064 -2.007) 19.991 8.151 ( 27.547 -27.547 -9.672) 40.140 11.490 ( -3.254 3.254 -0.181) 4.606 15.702 ( -22.817 22.817 15.794) 35.926 16.230 ( -18.176 18.176 -3.365) 25.924 17.755 ( -7.265 7.265 0.174) 10.276 18.974 ( 28.475 -28.475 -7.210) 40.911 ======================= Grid point 424 (116/126) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( 5.382 -0.000 -0.000) 5.382 2.324 ( 1.443 -0.000 -0.000) 1.443 2.346 ( 7.487 -0.000 -0.000) 7.487 2.831 ( 10.702 -0.000 -0.000) 10.702 3.652 ( 1.949 -0.000 -0.000) 1.949 3.739 ( -9.647 0.000 0.000) 9.647 4.154 ( -1.807 0.000 0.000) 1.807 4.189 ( 6.721 -0.000 -0.000) 6.721 5.222 ( -5.342 0.000 0.000) 5.342 5.969 ( 31.535 -0.000 -0.000) 31.535 7.062 ( 5.866 -0.000 -0.000) 5.866 7.135 ( 9.901 -0.000 -0.000) 9.901 7.388 ( 6.052 -0.000 -0.000) 6.052 7.839 ( 5.816 -0.000 -0.000) 5.816 8.345 ( 3.228 -0.000 -0.000) 3.228 10.125 ( 32.883 -0.000 -0.000) 32.883 11.169 ( -6.685 0.000 0.000) 6.685 14.112 ( -17.316 0.000 0.000) 17.316 15.527 ( -9.125 0.000 0.000) 9.125 17.961 ( 0.938 -0.000 -0.000) 0.938 19.605 ( 2.197 -0.000 -0.000) 2.197 ======================= Grid point 428 (117/126) ======================= q-point: ( 0.33 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 11.731 -0.000 14.758) 18.853 1.555 ( 19.622 -0.000 17.059) 26.001 2.366 ( 0.445 0.000 -8.007) 8.019 2.386 ( 0.147 0.000 -8.470) 8.471 3.038 ( 12.574 -0.000 35.964) 38.099 3.574 ( 0.748 0.000 -0.197) 0.774 3.785 ( 17.244 -0.000 1.494) 17.308 4.205 ( 5.003 0.000 -14.351) 15.198 4.794 ( -10.160 0.000 -16.661) 19.514 6.227 ( -19.001 0.000 -2.336) 19.144 6.469 ( 5.890 -0.000 4.980) 7.713 6.688 ( 4.689 0.000 -3.525) 5.866 6.736 ( 11.524 -0.000 2.069) 11.708 7.531 ( 2.657 0.000 -0.702) 2.748 7.722 ( 16.387 0.000 -1.755) 16.481 7.824 ( 30.780 0.000 -6.516) 31.462 11.522 ( -3.162 0.000 -0.196) 3.168 15.920 ( -22.276 -0.000 18.319) 28.841 16.478 ( -37.939 0.000 -7.126) 38.602 17.906 ( 0.471 -0.000 0.200) 0.511 18.565 ( 38.559 0.000 -7.179) 39.222 ======================= Grid point 466 (118/126) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( -2.435 -2.359 0.000) 3.390 2.250 ( 9.644 -10.742 -0.000) 14.436 2.393 ( 5.978 -1.286 -0.000) 6.115 2.617 ( 3.314 -13.838 -0.000) 14.229 3.722 ( 6.815 -1.197 -0.000) 6.919 3.856 ( -1.261 2.155 0.000) 2.497 4.086 ( 7.146 -5.997 -0.000) 9.329 4.228 ( 4.147 3.804 -0.000) 5.627 5.236 ( -1.265 -37.768 -0.000) 37.789 5.281 ( -13.536 12.269 0.000) 18.269 6.793 ( -9.767 -8.603 0.000) 13.016 6.974 ( -6.650 -7.080 -0.000) 9.713 7.174 ( 8.553 -2.380 -0.000) 8.878 7.822 ( 7.510 -12.877 -0.000) 14.907 8.384 ( 12.837 -8.745 -0.000) 15.533 9.456 ( 8.001 -37.124 -0.000) 37.976 11.254 ( -5.186 7.674 0.000) 9.263 14.533 ( -6.098 28.319 0.000) 28.968 15.690 ( -4.307 10.866 0.000) 11.688 17.640 ( -24.909 0.852 0.000) 24.924 19.727 ( 19.237 -9.619 -0.000) 21.508 ======================= Grid point 471 (119/126) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( 0.184 -0.184 -0.000) 0.260 2.270 ( 11.944 -11.944 -0.000) 16.891 2.449 ( 3.271 -3.271 -0.000) 4.626 2.474 ( 11.530 -11.530 -0.000) 16.305 3.772 ( -2.415 2.415 0.000) 3.415 3.843 ( 1.927 -1.927 -0.000) 2.725 4.261 ( 14.621 -14.621 -0.000) 20.677 4.364 ( 0.009 -0.009 -0.000) 0.012 4.659 ( 19.830 -19.830 -0.000) 28.044 5.223 ( -20.401 20.401 0.000) 28.851 6.589 ( 0.018 -0.018 -0.000) 0.025 6.785 ( -4.128 4.128 0.000) 5.838 7.460 ( 14.743 -14.743 -0.000) 20.850 7.575 ( 8.532 -8.532 -0.000) 12.066 8.432 ( 13.072 -13.072 -0.000) 18.486 9.144 ( 25.278 -25.278 -0.000) 35.748 11.279 ( -7.541 7.541 0.000) 10.664 14.810 ( -22.430 22.430 0.000) 31.721 15.761 ( -9.212 9.212 0.000) 13.028 17.329 ( -13.907 13.907 0.000) 19.667 19.840 ( 17.545 -17.545 -0.000) 24.813 ======================= Grid point 481 (120/126) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( 12.725 -0.000 -0.000) 12.725 2.207 ( 2.079 -0.000 -0.000) 2.079 2.302 ( 0.811 -0.000 -0.000) 0.811 2.584 ( 14.654 -0.000 -0.000) 14.654 3.616 ( 1.582 -0.000 -0.000) 1.582 3.866 ( 0.302 -0.000 -0.000) 0.302 4.047 ( 6.442 -0.000 -0.000) 6.442 4.188 ( -5.348 0.000 0.000) 5.348 5.254 ( 38.882 -0.000 -0.000) 38.882 5.418 ( -13.967 0.000 0.000) 13.967 6.917 ( 11.393 -0.000 -0.000) 11.393 6.922 ( 7.831 -0.000 -0.000) 7.831 7.232 ( 9.349 -0.000 -0.000) 9.349 7.715 ( 6.237 -0.000 -0.000) 6.237 8.232 ( 8.255 -0.000 -0.000) 8.255 9.372 ( 41.768 -0.000 -0.000) 41.768 11.306 ( -6.832 0.000 0.000) 6.832 14.594 ( -30.882 0.000 0.000) 30.882 15.735 ( -11.712 0.000 0.000) 11.712 17.941 ( 1.038 -0.000 -0.000) 1.038 19.484 ( 10.868 -0.000 -0.000) 10.868 ======================= Grid point 485 (121/126) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -0.000 -0.000 16.094) 16.094 1.301 ( -0.000 -0.000 16.094) 16.094 2.384 ( 0.000 0.000 -8.596) 8.596 2.384 ( 0.000 0.000 -8.596) 8.596 2.893 ( -0.000 -0.000 41.197) 41.197 3.566 ( 0.000 0.000 -0.055) 0.055 3.566 ( 0.000 0.000 -0.055) 0.055 4.190 ( 0.000 0.000 -10.839) 10.839 4.915 ( 0.000 0.000 -21.826) 21.826 6.408 ( -0.000 -0.000 5.058) 5.058 6.408 ( -0.000 -0.000 5.058) 5.058 6.640 ( 0.000 0.000 -3.569) 3.569 6.640 ( 0.000 0.000 -3.569) 3.569 7.504 ( 0.000 0.000 -0.703) 0.703 7.504 ( 0.000 0.000 -0.703) 0.703 7.513 ( 0.000 0.000 -1.391) 1.391 11.555 ( 0.000 0.000 -0.302) 0.302 16.115 ( -0.000 -0.000 17.973) 17.973 17.176 ( 0.000 0.000 -16.103) 16.103 17.902 ( -0.000 -0.000 0.205) 0.205 17.902 ( -0.000 -0.000 0.205) 0.205 ======================= Grid point 530 (122/126) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 12.777 -12.767 -0.000) 18.062 2.137 ( -3.240 0.855 0.000) 3.351 2.288 ( 6.412 -19.021 -0.000) 20.073 2.367 ( 4.786 -1.387 -0.000) 4.983 3.733 ( 9.948 2.087 -0.000) 10.165 3.767 ( 4.134 -8.953 -0.000) 9.861 3.975 ( 4.871 -5.159 -0.000) 7.095 4.376 ( -0.876 9.172 0.000) 9.214 4.483 ( 2.241 -35.186 -0.000) 35.257 5.609 ( -15.383 19.768 0.000) 25.048 6.631 ( -4.235 -7.063 -0.000) 8.235 6.832 ( 1.499 -6.655 -0.000) 6.822 7.102 ( 12.434 -6.180 -0.000) 13.885 7.564 ( -2.252 -11.083 -0.000) 11.310 8.162 ( 12.641 -13.260 -0.000) 18.320 8.699 ( 17.906 -36.765 -0.000) 40.894 11.394 ( -3.868 6.066 0.000) 7.194 15.192 ( -14.256 36.431 0.000) 39.121 15.923 ( -6.281 11.945 0.000) 13.496 17.669 ( -18.812 2.362 0.000) 18.959 19.423 ( 22.187 -21.007 -0.000) 30.554 ======================= Grid point 540 (123/126) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( 14.814 -0.000 -0.000) 14.814 2.199 ( -1.239 0.000 0.000) 1.239 2.224 ( 21.506 -0.000 -0.000) 21.506 2.291 ( 0.369 -0.000 -0.000) 0.369 3.589 ( 1.128 -0.000 -0.000) 1.128 3.720 ( 11.338 -0.000 -0.000) 11.338 3.962 ( 1.782 -0.000 -0.000) 1.782 4.387 ( -11.709 0.000 0.000) 11.709 4.470 ( 37.467 -0.000 -0.000) 37.467 5.768 ( -20.559 0.000 0.000) 20.559 6.698 ( 10.047 -0.000 -0.000) 10.047 6.764 ( 7.521 -0.000 -0.000) 7.521 7.018 ( 12.014 -0.000 -0.000) 12.014 7.601 ( 4.947 -0.000 -0.000) 4.947 8.012 ( 13.604 -0.000 -0.000) 13.604 8.501 ( 43.204 -0.000 -0.000) 43.204 11.433 ( -5.585 0.000 0.000) 5.585 15.339 ( -42.980 0.000 0.000) 42.980 15.989 ( -13.215 0.000 0.000) 13.215 17.922 ( 0.847 -0.000 -0.000) 0.847 19.134 ( 24.689 -0.000 -0.000) 24.689 ======================= Grid point 594 (124/126) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 12.174 -12.174 -0.000) 17.217 1.904 ( 16.049 -16.049 -0.000) 22.697 2.184 ( -3.506 3.506 0.000) 4.959 2.332 ( 2.254 -2.254 -0.000) 3.187 3.581 ( 8.070 -8.070 -0.000) 11.413 3.761 ( 9.397 -9.397 -0.000) 13.289 3.803 ( 5.522 -5.522 -0.000) 7.810 4.024 ( 5.713 -5.713 -0.000) 8.079 4.530 ( -5.458 5.458 0.000) 7.719 6.014 ( -18.055 18.055 0.000) 25.533 6.532 ( 2.233 -2.233 -0.000) 3.157 6.716 ( 5.099 -5.099 -0.000) 7.211 6.891 ( 12.632 -12.632 -0.000) 17.864 7.461 ( -1.029 1.029 0.000) 1.456 7.876 ( 13.957 -13.957 -0.000) 19.738 8.063 ( 25.121 -25.121 -0.000) 35.527 11.488 ( -3.222 3.222 0.000) 4.556 15.909 ( -31.806 31.806 0.000) 44.981 16.138 ( -8.607 8.607 0.000) 12.173 17.757 ( -7.278 7.278 0.000) 10.293 18.906 ( 28.728 -28.728 -0.000) 40.628 ======================= Grid point 599 (125/126) ======================= q-point: ( 0.46 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 10.857 -0.000 -0.000) 10.857 1.753 ( 23.227 -0.000 -0.000) 23.227 2.247 ( -2.997 0.000 0.000) 2.997 2.286 ( 0.124 -0.000 -0.000) 0.124 3.493 ( 9.860 -0.000 -0.000) 9.860 3.572 ( 0.612 -0.000 -0.000) 0.612 3.807 ( 22.026 -0.000 -0.000) 22.026 4.004 ( -0.679 0.000 0.000) 0.679 4.585 ( -7.220 0.000 0.000) 7.220 6.206 ( -21.413 0.000 0.000) 21.413 6.534 ( 5.910 -0.000 -0.000) 5.910 6.638 ( 4.636 -0.000 -0.000) 4.636 6.757 ( 13.297 -0.000 -0.000) 13.297 7.524 ( 2.657 -0.000 -0.000) 2.657 7.705 ( 15.863 -0.000 -0.000) 15.863 7.765 ( 26.879 -0.000 -0.000) 26.879 11.521 ( -3.053 0.000 0.000) 3.053 16.230 ( -9.741 0.000 0.000) 9.741 16.272 ( -48.164 0.000 0.000) 48.164 17.908 ( 0.465 -0.000 -0.000) 0.465 18.498 ( 37.546 -0.000 -0.000) 37.546 ======================= Grid point 659 (126/126) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( -0.000 -0.000 0.000) 0.000 1.471 ( -0.000 -0.000 0.000) 0.000 2.285 ( -0.000 -0.000 0.000) 0.000 2.285 ( -0.000 -0.000 0.000) 0.000 3.383 ( -0.000 -0.000 0.000) 0.000 3.565 ( -0.000 -0.000 0.000) 0.000 3.565 ( -0.000 -0.000 0.000) 0.000 4.034 ( -0.000 -0.000 0.000) 0.000 4.659 ( -0.000 -0.000 0.000) 0.000 6.473 ( -0.000 -0.000 0.000) 0.000 6.473 ( -0.000 -0.000 0.000) 0.000 6.590 ( -0.000 -0.000 0.000) 0.000 6.590 ( -0.000 -0.000 0.000) 0.000 7.497 ( -0.000 -0.000 0.000) 0.000 7.497 ( -0.000 -0.000 0.000) 0.000 7.499 ( -0.000 -0.000 0.000) 0.000 11.552 ( -0.000 -0.000 0.000) 0.000 16.335 ( -0.000 -0.000 0.000) 0.000 16.975 ( -0.000 -0.000 0.000) 0.000 17.904 ( -0.000 -0.000 0.000) 0.000 17.904 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/24192 10.0 2500.582 2500.582 5309.306 -0.000 -0.000 0.000 3/24192 20.0 524.965 524.965 469.463 -0.000 -0.000 0.000 3/24192 30.0 163.607 163.607 133.850 -0.000 -0.000 0.000 3/24192 40.0 79.284 79.284 66.061 -0.000 -0.000 0.000 3/24192 50.0 48.941 48.941 41.655 -0.000 -0.000 0.000 3/24192 60.0 34.635 34.635 29.738 -0.000 -0.000 0.000 3/24192 70.0 26.695 26.695 22.883 -0.000 -0.000 0.000 3/24192 80.0 21.775 21.775 18.513 -0.000 -0.000 0.000 3/24192 90.0 18.470 18.470 15.521 -0.000 -0.000 0.000 3/24192 100.0 16.107 16.107 13.359 -0.000 -0.000 0.000 3/24192 110.0 14.333 14.333 11.730 -0.000 -0.000 0.000 3/24192 120.0 12.949 12.949 10.463 -0.000 -0.000 0.000 3/24192 130.0 11.834 11.834 9.449 -0.000 -0.000 0.000 3/24192 140.0 10.914 10.914 8.620 -0.000 -0.000 0.000 3/24192 150.0 10.140 10.140 7.929 -0.000 -0.000 0.000 3/24192 160.0 9.477 9.477 7.345 -0.000 -0.000 0.000 3/24192 170.0 8.901 8.901 6.844 -0.000 -0.000 0.000 3/24192 180.0 8.396 8.396 6.410 -0.000 -0.000 0.000 3/24192 190.0 7.948 7.948 6.029 -0.000 -0.000 0.000 3/24192 200.0 7.548 7.548 5.693 -0.000 -0.000 0.000 3/24192 210.0 7.188 7.188 5.393 -0.000 -0.000 0.000 3/24192 220.0 6.862 6.862 5.125 -0.000 -0.000 0.000 3/24192 230.0 6.565 6.565 4.883 -0.000 -0.000 0.000 3/24192 240.0 6.294 6.294 4.663 -0.000 -0.000 0.000 3/24192 250.0 6.045 6.045 4.463 -0.000 -0.000 0.000 3/24192 260.0 5.815 5.815 4.280 -0.000 -0.000 0.000 3/24192 270.0 5.602 5.602 4.112 -0.000 -0.000 0.000 3/24192 280.0 5.404 5.404 3.957 -0.000 -0.000 0.000 3/24192 290.0 5.221 5.221 3.813 -0.000 -0.000 0.000 3/24192 300.0 5.049 5.049 3.680 -0.000 -0.000 0.000 3/24192 310.0 4.889 4.889 3.556 -0.000 -0.000 0.000 3/24192 320.0 4.738 4.738 3.440 -0.000 -0.000 0.000 3/24192 330.0 4.596 4.596 3.331 -0.000 -0.000 0.000 3/24192 340.0 4.463 4.463 3.230 -0.000 -0.000 0.000 3/24192 350.0 4.338 4.338 3.134 -0.000 -0.000 0.000 3/24192 360.0 4.219 4.219 3.044 -0.000 -0.000 0.000 3/24192 370.0 4.106 4.106 2.959 -0.000 -0.000 0.000 3/24192 380.0 4.000 4.000 2.879 -0.000 -0.000 0.000 3/24192 390.0 3.899 3.899 2.803 -0.000 -0.000 0.000 3/24192 400.0 3.802 3.802 2.732 -0.000 -0.000 0.000 3/24192 410.0 3.711 3.711 2.663 -0.000 -0.000 0.000 3/24192 420.0 3.624 3.624 2.598 -0.000 -0.000 0.000 3/24192 430.0 3.541 3.541 2.537 -0.000 -0.000 0.000 3/24192 440.0 3.461 3.461 2.478 -0.000 -0.000 0.000 3/24192 450.0 3.385 3.385 2.422 -0.000 -0.000 0.000 3/24192 460.0 3.312 3.312 2.368 -0.000 -0.000 0.000 3/24192 470.0 3.243 3.243 2.317 -0.000 -0.000 0.000 3/24192 480.0 3.176 3.176 2.268 -0.000 -0.000 0.000 3/24192 490.0 3.112 3.112 2.221 -0.000 -0.000 0.000 3/24192 500.0 3.050 3.050 2.175 -0.000 -0.000 0.000 3/24192 510.0 2.991 2.991 2.132 -0.000 -0.000 0.000 3/24192 520.0 2.934 2.934 2.091 -0.000 -0.000 0.000 3/24192 530.0 2.879 2.879 2.051 -0.000 -0.000 0.000 3/24192 540.0 2.827 2.827 2.012 -0.000 -0.000 0.000 3/24192 550.0 2.776 2.776 1.975 -0.000 -0.000 0.000 3/24192 560.0 2.727 2.727 1.939 -0.000 -0.000 0.000 3/24192 570.0 2.679 2.679 1.905 -0.000 -0.000 0.000 3/24192 580.0 2.633 2.633 1.872 -0.000 -0.000 0.000 3/24192 590.0 2.589 2.589 1.840 -0.000 -0.000 0.000 3/24192 600.0 2.546 2.546 1.809 -0.000 -0.000 0.000 3/24192 610.0 2.505 2.505 1.779 -0.000 -0.000 0.000 3/24192 620.0 2.465 2.465 1.750 -0.000 -0.000 0.000 3/24192 630.0 2.426 2.426 1.722 -0.000 -0.000 0.000 3/24192 640.0 2.389 2.389 1.695 -0.000 -0.000 0.000 3/24192 650.0 2.352 2.352 1.668 -0.000 -0.000 0.000 3/24192 660.0 2.317 2.317 1.643 -0.000 -0.000 0.000 3/24192 670.0 2.282 2.282 1.618 -0.000 -0.000 0.000 3/24192 680.0 2.249 2.249 1.594 -0.000 -0.000 0.000 3/24192 690.0 2.217 2.217 1.571 -0.000 -0.000 0.000 3/24192 700.0 2.185 2.185 1.548 -0.000 -0.000 0.000 3/24192 710.0 2.155 2.155 1.526 -0.000 -0.000 0.000 3/24192 720.0 2.125 2.125 1.505 -0.000 -0.000 0.000 3/24192 730.0 2.096 2.096 1.484 -0.000 -0.000 0.000 3/24192 740.0 2.068 2.068 1.464 -0.000 -0.000 0.000 3/24192 750.0 2.041 2.041 1.444 -0.000 -0.000 0.000 3/24192 760.0 2.014 2.014 1.425 -0.000 -0.000 0.000 3/24192 770.0 1.988 1.988 1.407 -0.000 -0.000 0.000 3/24192 780.0 1.963 1.963 1.389 -0.000 -0.000 0.000 3/24192 790.0 1.938 1.938 1.371 -0.000 -0.000 0.000 3/24192 800.0 1.914 1.914 1.354 -0.000 -0.000 0.000 3/24192 810.0 1.890 1.890 1.337 -0.000 -0.000 0.000 3/24192 820.0 1.867 1.867 1.321 -0.000 -0.000 0.000 3/24192 830.0 1.845 1.845 1.305 -0.000 -0.000 0.000 3/24192 840.0 1.823 1.823 1.289 -0.000 -0.000 0.000 3/24192 850.0 1.802 1.802 1.274 -0.000 -0.000 0.000 3/24192 860.0 1.781 1.781 1.259 -0.000 -0.000 0.000 3/24192 870.0 1.761 1.761 1.244 -0.000 -0.000 0.000 3/24192 880.0 1.741 1.741 1.230 -0.000 -0.000 0.000 3/24192 890.0 1.721 1.721 1.216 -0.000 -0.000 0.000 3/24192 900.0 1.702 1.702 1.203 -0.000 -0.000 0.000 3/24192 910.0 1.684 1.684 1.189 -0.000 -0.000 0.000 3/24192 920.0 1.665 1.665 1.176 -0.000 -0.000 0.000 3/24192 930.0 1.648 1.648 1.164 -0.000 -0.000 0.000 3/24192 940.0 1.630 1.630 1.151 -0.000 -0.000 0.000 3/24192 950.0 1.613 1.613 1.139 -0.000 -0.000 0.000 3/24192 960.0 1.596 1.596 1.127 -0.000 -0.000 0.000 3/24192 970.0 1.580 1.580 1.116 -0.000 -0.000 0.000 3/24192 980.0 1.564 1.564 1.104 -0.000 -0.000 0.000 3/24192 990.0 1.548 1.548 1.093 -0.000 -0.000 0.000 3/24192 1000.0 1.533 1.533 1.082 -0.000 -0.000 0.000 3/24192 Thermal conductivity related properties were written into "kappa-m41224.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:31:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|