----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:36:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.064651609999999 3.064651609999999 5.889445325000000 b 3.064651609999999 -3.064651609999999 5.889445325000000 c 3.064651609999999 3.064651609999999 -5.889445325000000 Atomic positions (fractional): *1 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 *2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 *3 Te 0.86110056820658 0.38838126172119 0.96943841705063 127.600 4 Te 0.41894284467056 0.89166215115594 0.03056158294937 127.600 5 Te 0.10833784884406 0.13889943179342 0.52728069351462 127.600 6 Te 0.61161873827881 0.58105715532944 0.47271930648538 127.600 *7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.129303219999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.129303219999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.778890649999999 Atomic positions (fractional): *1 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 1 *2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 2 3 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 1 4 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 2 *5 Te 0.24835955528262 0.72107886176801 0.14002170643857 127.600 > 3 6 Te 0.75164044471738 0.27892113823199 0.14002170643857 127.600 > 4 7 Te 0.77892113823199 0.74835955528262 0.35997829356143 127.600 > 5 8 Te 0.22107886176801 0.25164044471738 0.35997829356143 127.600 > 6 9 Te 0.74835955528262 0.22107886176801 0.64002170643857 127.600 > 3 10 Te 0.25164044471738 0.77892113823199 0.64002170643857 127.600 > 4 11 Te 0.27892113823199 0.24835955528262 0.85997829356143 127.600 > 5 12 Te 0.72107886176801 0.75164044471738 0.85997829356143 127.600 > 6 *13 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 14 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.258606439999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.258606439999998 0.000000000000000 c 0.000000000000000 0.000000000000000 23.557781299999998 Atomic positions (fractional): *1 Al 0.25000000000000 0.00000000000000 0.12500000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.12500000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.12500000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.12500000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.62500000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.62500000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.62500000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.62500000000000 26.982 > 1 *9 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 2 10 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 2 11 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 2 12 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 2 13 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 2 14 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 2 15 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 2 16 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 2 17 Al 0.00000000000000 0.25000000000000 0.37500000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.37500000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.37500000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.37500000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.87500000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.87500000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.87500000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.87500000000000 26.982 > 1 25 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 2 26 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 2 27 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 2 28 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 2 29 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 2 30 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 2 31 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 2 32 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 2 *33 Te 0.12417977764131 0.36053943088400 0.07001085321928 127.600 > 3 34 Te 0.62417977764131 0.36053943088400 0.07001085321928 127.600 > 3 35 Te 0.12417977764131 0.86053943088400 0.07001085321928 127.600 > 3 36 Te 0.62417977764131 0.86053943088400 0.07001085321928 127.600 > 3 37 Te 0.12417977764131 0.36053943088400 0.57001085321928 127.600 > 3 38 Te 0.62417977764131 0.36053943088400 0.57001085321928 127.600 > 3 39 Te 0.12417977764131 0.86053943088400 0.57001085321928 127.600 > 3 40 Te 0.62417977764131 0.86053943088400 0.57001085321928 127.600 > 3 41 Te 0.37582022235869 0.13946056911600 0.07001085321928 127.600 > 4 42 Te 0.87582022235869 0.13946056911600 0.07001085321928 127.600 > 4 43 Te 0.37582022235869 0.63946056911600 0.07001085321928 127.600 > 4 44 Te 0.87582022235869 0.63946056911600 0.07001085321928 127.600 > 4 45 Te 0.37582022235869 0.13946056911600 0.57001085321928 127.600 > 4 46 Te 0.87582022235869 0.13946056911600 0.57001085321928 127.600 > 4 47 Te 0.37582022235869 0.63946056911600 0.57001085321928 127.600 > 4 48 Te 0.87582022235869 0.63946056911600 0.57001085321928 127.600 > 4 49 Te 0.38946056911600 0.37417977764131 0.17998914678072 127.600 > 5 50 Te 0.88946056911600 0.37417977764131 0.17998914678072 127.600 > 5 51 Te 0.38946056911600 0.87417977764131 0.17998914678072 127.600 > 5 52 Te 0.88946056911600 0.87417977764131 0.17998914678072 127.600 > 5 53 Te 0.38946056911600 0.37417977764131 0.67998914678072 127.600 > 5 54 Te 0.88946056911600 0.37417977764131 0.67998914678072 127.600 > 5 55 Te 0.38946056911600 0.87417977764131 0.67998914678072 127.600 > 5 56 Te 0.88946056911600 0.87417977764131 0.67998914678072 127.600 > 5 57 Te 0.11053943088400 0.12582022235869 0.17998914678072 127.600 > 6 58 Te 0.61053943088400 0.12582022235869 0.17998914678072 127.600 > 6 59 Te 0.11053943088400 0.62582022235869 0.17998914678072 127.600 > 6 60 Te 0.61053943088400 0.62582022235869 0.17998914678072 127.600 > 6 61 Te 0.11053943088400 0.12582022235869 0.67998914678072 127.600 > 6 62 Te 0.61053943088400 0.12582022235869 0.67998914678072 127.600 > 6 63 Te 0.11053943088400 0.62582022235869 0.67998914678072 127.600 > 6 64 Te 0.61053943088400 0.62582022235869 0.67998914678072 127.600 > 6 65 Te 0.37417977764131 0.11053943088400 0.32001085321928 127.600 > 3 66 Te 0.87417977764131 0.11053943088400 0.32001085321928 127.600 > 3 67 Te 0.37417977764131 0.61053943088400 0.32001085321928 127.600 > 3 68 Te 0.87417977764131 0.61053943088400 0.32001085321928 127.600 > 3 69 Te 0.37417977764131 0.11053943088400 0.82001085321928 127.600 > 3 70 Te 0.87417977764131 0.11053943088400 0.82001085321928 127.600 > 3 71 Te 0.37417977764131 0.61053943088400 0.82001085321928 127.600 > 3 72 Te 0.87417977764131 0.61053943088400 0.82001085321928 127.600 > 3 73 Te 0.12582022235869 0.38946056911600 0.32001085321928 127.600 > 4 74 Te 0.62582022235869 0.38946056911600 0.32001085321928 127.600 > 4 75 Te 0.12582022235869 0.88946056911600 0.32001085321928 127.600 > 4 76 Te 0.62582022235869 0.88946056911600 0.32001085321928 127.600 > 4 77 Te 0.12582022235869 0.38946056911600 0.82001085321928 127.600 > 4 78 Te 0.62582022235869 0.38946056911600 0.82001085321928 127.600 > 4 79 Te 0.12582022235869 0.88946056911600 0.82001085321928 127.600 > 4 80 Te 0.62582022235869 0.88946056911600 0.82001085321928 127.600 > 4 81 Te 0.13946056911600 0.12417977764131 0.42998914678072 127.600 > 5 82 Te 0.63946056911600 0.12417977764131 0.42998914678072 127.600 > 5 83 Te 0.13946056911600 0.62417977764131 0.42998914678072 127.600 > 5 84 Te 0.63946056911600 0.62417977764131 0.42998914678072 127.600 > 5 85 Te 0.13946056911600 0.12417977764131 0.92998914678072 127.600 > 5 86 Te 0.63946056911600 0.12417977764131 0.92998914678072 127.600 > 5 87 Te 0.13946056911600 0.62417977764131 0.92998914678072 127.600 > 5 88 Te 0.63946056911600 0.62417977764131 0.92998914678072 127.600 > 5 89 Te 0.36053943088400 0.37582022235869 0.42998914678072 127.600 > 6 90 Te 0.86053943088400 0.37582022235869 0.42998914678072 127.600 > 6 91 Te 0.36053943088400 0.87582022235869 0.42998914678072 127.600 > 6 92 Te 0.86053943088400 0.87582022235869 0.42998914678072 127.600 > 6 93 Te 0.36053943088400 0.37582022235869 0.92998914678072 127.600 > 6 94 Te 0.86053943088400 0.37582022235869 0.92998914678072 127.600 > 6 95 Te 0.36053943088400 0.87582022235869 0.92998914678072 127.600 > 6 96 Te 0.86053943088400 0.87582022235869 0.92998914678072 127.600 > 6 *97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 7 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 7 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 7 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 7 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 7 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 7 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 7 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 7 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 7 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 7 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 7 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 7 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 7 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 7 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.6126486 -0.0000001 0.0000000 0.0000001 10.6126486 0.0000000 0.0000000 0.0000000 9.5791831 -------------------------- Born effective charges -------------------------- 1 Al 2.2811752 0.2267682 0.0000000 -0.2267682 2.2811752 0.0000000 0.0000000 0.0000000 2.6877064 2 Al 2.5001710 0.5210119 0.0000000 -0.5210119 2.5001710 0.0000000 0.0000000 0.0000000 2.3082610 3 Te -1.7727469 0.4567345 -0.3452354 0.7110244 -1.9896708 -0.4506544 -0.5549281 -0.4912209 -1.8354796 4 Te -1.7727469 0.4567345 0.3452354 0.7110244 -1.9896708 0.4506544 0.5549281 0.4912209 -1.8354796 5 Te -1.9896708 -0.7110244 -0.4506544 -0.4567345 -1.7727469 0.3452354 -0.4912209 0.5549281 -1.8354796 6 Te -1.9896708 -0.7110244 0.4506544 -0.4567345 -1.7727469 -0.3452354 0.4912209 -0.5549281 -1.8354796 7 Hg 2.7434894 -0.2392004 0.0000000 0.2392004 2.7434894 0.0000000 0.0000000 0.0000000 2.3459512 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (123, 119), data: True |-- (194, 190), data: True |-- (234, 229), data: True |-- (372, 368), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.948 Solver_block: 200 / 240 - Time: 0.929 Solver_block: 240 / 240 - Time: 0.431 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.325 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (123, 119), data: True |-- (194, 190), data: True |-- (234, 229), data: True |-- (372, 368), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:36:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:36:47]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.064651609999999 3.064651609999999 5.889445325000000 b 3.064651609999999 -3.064651609999999 5.889445325000000 c 3.064651609999999 3.064651609999999 -5.889445325000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 3 Te 0.86110056820658 0.38838126172119 0.96943841705063 127.600 4 Te 0.41894284467056 0.89166215115594 0.03056158294937 127.600 5 Te 0.10833784884406 0.13889943179342 0.52728069351462 127.600 6 Te 0.61161873827881 0.58105715532944 0.47271930648538 127.600 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.258606439999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.258606439999998 0.000000000000000 c 0.000000000000000 0.000000000000000 23.557781299999998 Atomic positions (fractional): 1 Al 0.25000000000000 0.00000000000000 0.12500000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.12500000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.12500000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.12500000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.62500000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.62500000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.62500000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.62500000000000 26.982 > 1 9 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 9 10 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 9 11 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 9 12 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 9 13 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 9 14 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 9 15 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 9 16 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 9 17 Al 0.00000000000000 0.25000000000000 0.37500000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.37500000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.37500000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.37500000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.87500000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.87500000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.87500000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.87500000000000 26.982 > 1 25 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 9 26 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 9 27 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 9 28 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 9 29 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 9 30 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 9 31 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 9 32 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 9 33 Te 0.12417977764131 0.36053943088400 0.07001085321928 127.600 > 33 34 Te 0.62417977764131 0.36053943088400 0.07001085321928 127.600 > 33 35 Te 0.12417977764131 0.86053943088400 0.07001085321928 127.600 > 33 36 Te 0.62417977764131 0.86053943088400 0.07001085321928 127.600 > 33 37 Te 0.12417977764131 0.36053943088400 0.57001085321928 127.600 > 33 38 Te 0.62417977764131 0.36053943088400 0.57001085321928 127.600 > 33 39 Te 0.12417977764131 0.86053943088400 0.57001085321928 127.600 > 33 40 Te 0.62417977764131 0.86053943088400 0.57001085321928 127.600 > 33 41 Te 0.37582022235869 0.13946056911600 0.07001085321928 127.600 > 41 42 Te 0.87582022235869 0.13946056911600 0.07001085321928 127.600 > 41 43 Te 0.37582022235869 0.63946056911600 0.07001085321928 127.600 > 41 44 Te 0.87582022235869 0.63946056911600 0.07001085321928 127.600 > 41 45 Te 0.37582022235869 0.13946056911600 0.57001085321928 127.600 > 41 46 Te 0.87582022235869 0.13946056911600 0.57001085321928 127.600 > 41 47 Te 0.37582022235869 0.63946056911600 0.57001085321928 127.600 > 41 48 Te 0.87582022235869 0.63946056911600 0.57001085321928 127.600 > 41 49 Te 0.38946056911600 0.37417977764131 0.17998914678072 127.600 > 49 50 Te 0.88946056911600 0.37417977764131 0.17998914678072 127.600 > 49 51 Te 0.38946056911600 0.87417977764131 0.17998914678072 127.600 > 49 52 Te 0.88946056911600 0.87417977764131 0.17998914678072 127.600 > 49 53 Te 0.38946056911600 0.37417977764131 0.67998914678072 127.600 > 49 54 Te 0.88946056911600 0.37417977764131 0.67998914678072 127.600 > 49 55 Te 0.38946056911600 0.87417977764131 0.67998914678072 127.600 > 49 56 Te 0.88946056911600 0.87417977764131 0.67998914678072 127.600 > 49 57 Te 0.11053943088400 0.12582022235869 0.17998914678072 127.600 > 57 58 Te 0.61053943088400 0.12582022235869 0.17998914678072 127.600 > 57 59 Te 0.11053943088400 0.62582022235869 0.17998914678072 127.600 > 57 60 Te 0.61053943088400 0.62582022235869 0.17998914678072 127.600 > 57 61 Te 0.11053943088400 0.12582022235869 0.67998914678072 127.600 > 57 62 Te 0.61053943088400 0.12582022235869 0.67998914678072 127.600 > 57 63 Te 0.11053943088400 0.62582022235869 0.67998914678072 127.600 > 57 64 Te 0.61053943088400 0.62582022235869 0.67998914678072 127.600 > 57 65 Te 0.37417977764131 0.11053943088400 0.32001085321928 127.600 > 33 66 Te 0.87417977764131 0.11053943088400 0.32001085321928 127.600 > 33 67 Te 0.37417977764131 0.61053943088400 0.32001085321928 127.600 > 33 68 Te 0.87417977764131 0.61053943088400 0.32001085321928 127.600 > 33 69 Te 0.37417977764131 0.11053943088400 0.82001085321928 127.600 > 33 70 Te 0.87417977764131 0.11053943088400 0.82001085321928 127.600 > 33 71 Te 0.37417977764131 0.61053943088400 0.82001085321928 127.600 > 33 72 Te 0.87417977764131 0.61053943088400 0.82001085321928 127.600 > 33 73 Te 0.12582022235869 0.38946056911600 0.32001085321928 127.600 > 41 74 Te 0.62582022235869 0.38946056911600 0.32001085321928 127.600 > 41 75 Te 0.12582022235869 0.88946056911600 0.32001085321928 127.600 > 41 76 Te 0.62582022235869 0.88946056911600 0.32001085321928 127.600 > 41 77 Te 0.12582022235869 0.38946056911600 0.82001085321928 127.600 > 41 78 Te 0.62582022235869 0.38946056911600 0.82001085321928 127.600 > 41 79 Te 0.12582022235869 0.88946056911600 0.82001085321928 127.600 > 41 80 Te 0.62582022235869 0.88946056911600 0.82001085321928 127.600 > 41 81 Te 0.13946056911600 0.12417977764131 0.42998914678072 127.600 > 49 82 Te 0.63946056911600 0.12417977764131 0.42998914678072 127.600 > 49 83 Te 0.13946056911600 0.62417977764131 0.42998914678072 127.600 > 49 84 Te 0.63946056911600 0.62417977764131 0.42998914678072 127.600 > 49 85 Te 0.13946056911600 0.12417977764131 0.92998914678072 127.600 > 49 86 Te 0.63946056911600 0.12417977764131 0.92998914678072 127.600 > 49 87 Te 0.13946056911600 0.62417977764131 0.92998914678072 127.600 > 49 88 Te 0.63946056911600 0.62417977764131 0.92998914678072 127.600 > 49 89 Te 0.36053943088400 0.37582022235869 0.42998914678072 127.600 > 57 90 Te 0.86053943088400 0.37582022235869 0.42998914678072 127.600 > 57 91 Te 0.36053943088400 0.87582022235869 0.42998914678072 127.600 > 57 92 Te 0.86053943088400 0.87582022235869 0.42998914678072 127.600 > 57 93 Te 0.36053943088400 0.37582022235869 0.92998914678072 127.600 > 57 94 Te 0.86053943088400 0.37582022235869 0.92998914678072 127.600 > 57 95 Te 0.36053943088400 0.87582022235869 0.92998914678072 127.600 > 57 96 Te 0.86053943088400 0.87582022235869 0.92998914678072 127.600 > 57 97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 97 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 97 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 97 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 97 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 97 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 97 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 97 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 97 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 97 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 97 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 97 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 97 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 97 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 97 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 97 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.6126486 -0.0000001 0.0000000 0.0000001 10.6126486 0.0000000 0.0000000 0.0000000 9.5791831 -------------------------- Born effective charges -------------------------- 1 Al 2.2811752 0.2267682 0.0000000 -0.2267682 2.2811752 0.0000000 0.0000000 0.0000000 2.6877064 2 Al 2.5001710 0.5210119 0.0000000 -0.5210119 2.5001710 0.0000000 0.0000000 0.0000000 2.3082610 3 Te -1.7727469 0.4567345 -0.3452354 0.7110244 -1.9896708 -0.4506544 -0.5549281 -0.4912209 -1.8354796 4 Te -1.7727469 0.4567345 0.3452354 0.7110244 -1.9896708 0.4506544 0.5549281 0.4912209 -1.8354796 5 Te -1.9896708 -0.7110244 -0.4506544 -0.4567345 -1.7727469 0.3452354 -0.4912209 0.5549281 -1.8354796 6 Te -1.9896708 -0.7110244 0.4506544 -0.4567345 -1.7727469 -0.3452354 0.4912209 -0.5549281 -1.8354796 7 Hg 2.7434894 -0.2392004 0.0000000 0.2392004 2.7434894 0.0000000 0.0000000 0.0000000 2.3459512 ---------------------------------------------------------------------------- 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[ 9, 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[ 33, 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[ 97, 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: -0.00000009 (xzx) -0.00000009 (xzx) -0.00000009 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000005 (yx) 0.00000005 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:36:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:36:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.064651609999999 3.064651609999999 5.889445325000000 b 3.064651609999999 -3.064651609999999 5.889445325000000 c 3.064651609999999 3.064651609999999 -5.889445325000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 3 Te 0.86110056820658 0.38838126172119 0.96943841705063 127.600 4 Te 0.41894284467056 0.89166215115594 0.03056158294937 127.600 5 Te 0.10833784884406 0.13889943179342 0.52728069351462 127.600 6 Te 0.61161873827881 0.58105715532944 0.47271930648538 127.600 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.258606439999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.258606439999998 0.000000000000000 c 0.000000000000000 0.000000000000000 23.557781299999998 Atomic positions (fractional): 1 Al 0.25000000000000 0.00000000000000 0.12500000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.12500000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.12500000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.12500000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.62500000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.62500000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.62500000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.62500000000000 26.982 > 1 9 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 9 10 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 9 11 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 9 12 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 9 13 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 9 14 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 9 15 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 9 16 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 9 17 Al 0.00000000000000 0.25000000000000 0.37500000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.37500000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.37500000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.37500000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.87500000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.87500000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.87500000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.87500000000000 26.982 > 1 25 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 9 26 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 9 27 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 9 28 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 9 29 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 9 30 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 9 31 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 9 32 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 9 33 Te 0.12417977764131 0.36053943088400 0.07001085321928 127.600 > 33 34 Te 0.62417977764131 0.36053943088400 0.07001085321928 127.600 > 33 35 Te 0.12417977764131 0.86053943088400 0.07001085321928 127.600 > 33 36 Te 0.62417977764131 0.86053943088400 0.07001085321928 127.600 > 33 37 Te 0.12417977764131 0.36053943088400 0.57001085321928 127.600 > 33 38 Te 0.62417977764131 0.36053943088400 0.57001085321928 127.600 > 33 39 Te 0.12417977764131 0.86053943088400 0.57001085321928 127.600 > 33 40 Te 0.62417977764131 0.86053943088400 0.57001085321928 127.600 > 33 41 Te 0.37582022235869 0.13946056911600 0.07001085321928 127.600 > 41 42 Te 0.87582022235869 0.13946056911600 0.07001085321928 127.600 > 41 43 Te 0.37582022235869 0.63946056911600 0.07001085321928 127.600 > 41 44 Te 0.87582022235869 0.63946056911600 0.07001085321928 127.600 > 41 45 Te 0.37582022235869 0.13946056911600 0.57001085321928 127.600 > 41 46 Te 0.87582022235869 0.13946056911600 0.57001085321928 127.600 > 41 47 Te 0.37582022235869 0.63946056911600 0.57001085321928 127.600 > 41 48 Te 0.87582022235869 0.63946056911600 0.57001085321928 127.600 > 41 49 Te 0.38946056911600 0.37417977764131 0.17998914678072 127.600 > 49 50 Te 0.88946056911600 0.37417977764131 0.17998914678072 127.600 > 49 51 Te 0.38946056911600 0.87417977764131 0.17998914678072 127.600 > 49 52 Te 0.88946056911600 0.87417977764131 0.17998914678072 127.600 > 49 53 Te 0.38946056911600 0.37417977764131 0.67998914678072 127.600 > 49 54 Te 0.88946056911600 0.37417977764131 0.67998914678072 127.600 > 49 55 Te 0.38946056911600 0.87417977764131 0.67998914678072 127.600 > 49 56 Te 0.88946056911600 0.87417977764131 0.67998914678072 127.600 > 49 57 Te 0.11053943088400 0.12582022235869 0.17998914678072 127.600 > 57 58 Te 0.61053943088400 0.12582022235869 0.17998914678072 127.600 > 57 59 Te 0.11053943088400 0.62582022235869 0.17998914678072 127.600 > 57 60 Te 0.61053943088400 0.62582022235869 0.17998914678072 127.600 > 57 61 Te 0.11053943088400 0.12582022235869 0.67998914678072 127.600 > 57 62 Te 0.61053943088400 0.12582022235869 0.67998914678072 127.600 > 57 63 Te 0.11053943088400 0.62582022235869 0.67998914678072 127.600 > 57 64 Te 0.61053943088400 0.62582022235869 0.67998914678072 127.600 > 57 65 Te 0.37417977764131 0.11053943088400 0.32001085321928 127.600 > 33 66 Te 0.87417977764131 0.11053943088400 0.32001085321928 127.600 > 33 67 Te 0.37417977764131 0.61053943088400 0.32001085321928 127.600 > 33 68 Te 0.87417977764131 0.61053943088400 0.32001085321928 127.600 > 33 69 Te 0.37417977764131 0.11053943088400 0.82001085321928 127.600 > 33 70 Te 0.87417977764131 0.11053943088400 0.82001085321928 127.600 > 33 71 Te 0.37417977764131 0.61053943088400 0.82001085321928 127.600 > 33 72 Te 0.87417977764131 0.61053943088400 0.82001085321928 127.600 > 33 73 Te 0.12582022235869 0.38946056911600 0.32001085321928 127.600 > 41 74 Te 0.62582022235869 0.38946056911600 0.32001085321928 127.600 > 41 75 Te 0.12582022235869 0.88946056911600 0.32001085321928 127.600 > 41 76 Te 0.62582022235869 0.88946056911600 0.32001085321928 127.600 > 41 77 Te 0.12582022235869 0.38946056911600 0.82001085321928 127.600 > 41 78 Te 0.62582022235869 0.38946056911600 0.82001085321928 127.600 > 41 79 Te 0.12582022235869 0.88946056911600 0.82001085321928 127.600 > 41 80 Te 0.62582022235869 0.88946056911600 0.82001085321928 127.600 > 41 81 Te 0.13946056911600 0.12417977764131 0.42998914678072 127.600 > 49 82 Te 0.63946056911600 0.12417977764131 0.42998914678072 127.600 > 49 83 Te 0.13946056911600 0.62417977764131 0.42998914678072 127.600 > 49 84 Te 0.63946056911600 0.62417977764131 0.42998914678072 127.600 > 49 85 Te 0.13946056911600 0.12417977764131 0.92998914678072 127.600 > 49 86 Te 0.63946056911600 0.12417977764131 0.92998914678072 127.600 > 49 87 Te 0.13946056911600 0.62417977764131 0.92998914678072 127.600 > 49 88 Te 0.63946056911600 0.62417977764131 0.92998914678072 127.600 > 49 89 Te 0.36053943088400 0.37582022235869 0.42998914678072 127.600 > 57 90 Te 0.86053943088400 0.37582022235869 0.42998914678072 127.600 > 57 91 Te 0.36053943088400 0.87582022235869 0.42998914678072 127.600 > 57 92 Te 0.86053943088400 0.87582022235869 0.42998914678072 127.600 > 57 93 Te 0.36053943088400 0.37582022235869 0.92998914678072 127.600 > 57 94 Te 0.86053943088400 0.37582022235869 0.92998914678072 127.600 > 57 95 Te 0.36053943088400 0.87582022235869 0.92998914678072 127.600 > 57 96 Te 0.86053943088400 0.87582022235869 0.92998914678072 127.600 > 57 97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 97 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 97 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 97 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 97 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 97 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 97 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 97 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 97 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 97 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 97 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 97 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 97 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 97 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 97 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 97 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.6126486 -0.0000001 0.0000000 0.0000001 10.6126486 0.0000000 0.0000000 0.0000000 9.5791831 -------------------------- Born effective charges -------------------------- 1 Al 2.2811752 0.2267682 0.0000000 -0.2267682 2.2811752 0.0000000 0.0000000 0.0000000 2.6877064 2 Al 2.5001710 0.5210119 0.0000000 -0.5210119 2.5001710 0.0000000 0.0000000 0.0000000 2.3082610 3 Te -1.7727469 0.4567345 -0.3452354 0.7110244 -1.9896708 -0.4506544 -0.5549281 -0.4912209 -1.8354796 4 Te -1.7727469 0.4567345 0.3452354 0.7110244 -1.9896708 0.4506544 0.5549281 0.4912209 -1.8354796 5 Te -1.9896708 -0.7110244 -0.4506544 -0.4567345 -1.7727469 0.3452354 -0.4912209 0.5549281 -1.8354796 6 Te -1.9896708 -0.7110244 0.4506544 -0.4567345 -1.7727469 -0.3452354 0.4912209 -0.5549281 -1.8354796 7 Hg 2.7434894 -0.2392004 0.0000000 0.2392004 2.7434894 0.0000000 0.0000000 0.0000000 2.3459512 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000009 (xzx) -0.00000009 (xzx) -0.00000009 (xxz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 8 16 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 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: 0.69, Number of G-points: 289, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/86) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 86 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 1.261 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 2.318 ( -0.000 -0.000 0.000) 0.000 2.318 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.977 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.652 ( -0.000 0.000 0.000) 0.000 3.776 ( 0.000 -0.000 0.000) 0.000 4.098 ( 0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 7.634 ( 0.000 0.000 0.000) 0.000 8.466 ( 0.000 0.000 0.000) 0.000 8.466 ( 0.000 -0.000 0.000) 0.000 9.402 ( -0.000 0.000 0.000) 0.000 9.402 ( 0.000 0.000 0.000) 0.000 9.829 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/86) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 12.098 0.179 0.229) 12.102 0.829 ( 10.138 -0.528 10.736) 14.775 1.101 ( 9.034 0.562 3.328) 9.644 1.272 ( -0.458 1.936 1.451) 2.462 1.453 ( 6.259 -1.353 1.300) 6.534 1.573 ( 4.973 -0.081 4.975) 7.035 2.132 ( -4.431 -2.025 -1.286) 5.039 2.286 ( -0.062 2.371 -1.531) 2.823 2.671 ( 0.563 -1.014 -3.734) 3.910 3.040 ( 0.429 0.722 3.141) 3.252 3.574 ( -4.101 -0.939 -2.176) 4.736 3.633 ( -0.824 -0.049 1.018) 1.311 3.950 ( 3.109 0.947 -1.054) 3.416 3.996 ( -1.684 0.597 -3.676) 4.087 4.190 ( -2.258 -1.009 1.288) 2.788 7.655 ( -5.189 0.029 5.652) 7.673 8.469 ( 0.448 -0.652 -1.302) 1.523 8.712 ( 4.583 1.144 -1.367) 4.917 9.434 ( -2.356 -0.314 3.183) 3.973 9.679 ( -1.181 -1.808 0.053) 2.161 9.815 ( -0.728 1.648 0.783) 1.964 ======================= Grid point 2 (3/86) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 0.000 0.000 0.000) 0.000 1.141 ( 0.000 -0.000 0.000) 0.000 1.253 ( 0.000 -0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 -0.000 0.000) 0.000 1.842 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 -0.000 0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 -0.000 0.000) 0.000 3.205 ( 0.000 0.000 0.000) 0.000 3.344 ( 0.000 -0.000 0.000) 0.000 3.645 ( 0.000 -0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 4.048 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 -0.000 0.000) 0.000 7.595 ( 0.000 0.000 0.000) 0.000 8.458 ( 0.000 -0.000 0.000) 0.000 8.849 ( 0.000 0.000 0.000) 0.000 9.348 ( 0.000 -0.000 0.000) 0.000 9.626 ( 0.000 0.000 0.000) 0.000 9.857 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 5 (4/86) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 10.025 9.979 0.000) 14.145 0.589 ( 13.307 13.273 0.000) 18.795 0.807 ( 16.911 16.767 0.000) 23.814 1.271 ( 2.029 -1.240 -0.000) 2.378 1.359 ( 0.033 3.045 0.000) 3.045 1.515 ( -0.478 -0.434 -0.000) 0.646 2.226 ( -5.830 -3.000 -0.000) 6.557 2.285 ( 0.102 -3.381 -0.000) 3.382 2.729 ( -0.131 0.801 0.000) 0.812 2.992 ( 1.412 0.642 0.000) 1.551 3.623 ( -1.356 -2.836 -0.000) 3.143 3.650 ( -3.403 -1.464 -0.000) 3.705 3.895 ( 2.133 2.591 0.000) 3.356 4.100 ( 0.216 -1.512 -0.000) 1.528 4.195 ( -0.529 0.807 0.000) 0.965 7.603 ( -1.114 -1.126 -0.000) 1.584 8.500 ( 1.317 1.826 0.000) 2.251 8.689 ( 2.009 0.787 0.000) 2.158 9.442 ( 1.588 1.919 0.000) 2.491 9.670 ( -4.856 -3.795 -0.000) 6.163 9.813 ( 0.582 -0.177 -0.000) 0.609 ======================= Grid point 6 (5/86) ======================= q-point: ( 0.00 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 4.099 2.023 -1.289) 4.750 0.968 ( 8.187 -0.649 1.669) 8.381 1.183 ( -0.295 -1.366 0.222) 1.415 1.340 ( 0.634 2.675 0.668) 2.829 1.525 ( 4.848 -3.129 1.019) 5.860 1.694 ( 3.853 -0.888 3.356) 5.187 2.012 ( -1.546 -3.144 2.835) 4.507 2.266 ( -1.041 -3.769 -1.397) 4.152 2.687 ( -0.094 3.215 -0.352) 3.235 3.131 ( 4.316 3.548 1.980) 5.928 3.454 ( -3.897 -0.798 -2.454) 4.674 3.611 ( -0.226 -1.249 1.336) 1.843 3.960 ( -2.862 0.026 -4.658) 5.467 4.024 ( 1.927 -0.331 -0.404) 1.996 4.144 ( -1.863 1.938 2.111) 3.418 7.592 ( -0.955 0.430 1.864) 2.139 8.516 ( 0.509 4.228 -1.273) 4.445 8.813 ( 2.990 0.327 0.250) 3.018 9.354 ( -4.091 -1.123 1.262) 4.426 9.628 ( 1.589 -1.068 -0.905) 2.118 9.865 ( 0.853 2.651 0.873) 2.919 ======================= Grid point 7 (6/86) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -4.904 0.836 0.059) 4.975 1.079 ( -4.504 -4.077 -2.354) 6.515 1.192 ( -0.753 -1.950 0.932) 2.289 1.296 ( 0.160 0.613 -5.364) 5.402 1.531 ( -1.410 -1.560 -0.234) 2.115 1.800 ( -1.148 -1.805 -2.963) 3.654 2.102 ( 0.220 -1.448 3.047) 3.381 2.190 ( 0.638 -3.795 -1.069) 3.994 2.676 ( -1.430 5.303 2.083) 5.874 3.166 ( -3.207 2.588 -4.691) 6.244 3.445 ( 4.179 1.439 3.237) 5.478 3.637 ( 0.010 -1.551 -0.565) 1.651 3.821 ( 0.398 -1.207 2.068) 2.427 4.018 ( -1.293 -0.895 0.261) 1.594 4.190 ( 1.279 2.388 0.655) 2.787 7.635 ( 3.259 -0.273 -2.021) 3.845 8.516 ( 0.350 4.962 -0.274) 4.982 8.772 ( -5.740 -0.708 1.895) 6.086 9.400 ( 5.348 -1.070 -1.273) 5.600 9.668 ( 2.216 -1.697 -2.878) 4.009 9.854 ( -1.340 3.160 -0.706) 3.505 ======================= Grid point 8 (7/86) ======================= q-point: ( 0.00 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -8.067 7.642 -5.449) 12.376 0.595 ( -6.093 6.722 -10.956) 14.225 1.021 ( -10.353 10.285 -9.808) 17.583 1.285 ( 0.931 1.976 -1.438) 2.615 1.361 ( -4.181 1.695 -0.908) 4.602 1.537 ( -1.342 1.339 -2.833) 3.409 2.200 ( 2.163 -4.981 2.591) 6.016 2.264 ( 2.722 0.451 1.943) 3.375 2.669 ( -2.174 1.483 4.954) 5.610 3.044 ( 0.313 0.149 -4.115) 4.129 3.613 ( 2.179 -2.508 0.762) 3.408 3.641 ( 0.952 -1.273 0.596) 1.698 3.894 ( -2.807 3.040 -0.249) 4.145 4.029 ( 1.569 -0.875 5.596) 5.877 4.229 ( 0.555 -1.152 -1.714) 2.138 7.735 ( 6.049 -6.019 -8.801) 12.259 8.485 ( -2.516 1.119 1.402) 3.090 8.648 ( -1.723 3.669 3.284) 5.216 9.492 ( -0.995 0.771 -4.661) 4.828 9.611 ( -0.634 -0.697 1.263) 1.575 9.865 ( 2.876 -1.872 -2.066) 4.006 ======================= Grid point 9 (8/86) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 5.795 6.548 0.000) 8.744 0.989 ( 5.052 4.399 0.000) 6.699 1.184 ( 1.376 0.255 0.000) 1.399 1.294 ( 3.517 -3.191 -0.000) 4.749 1.440 ( -0.228 5.724 0.000) 5.728 1.563 ( 3.602 2.684 0.000) 4.492 2.007 ( -7.990 -3.670 -0.000) 8.793 2.207 ( 0.159 -3.133 -0.000) 3.137 2.735 ( -0.372 1.094 0.000) 1.156 3.089 ( 4.766 2.792 0.000) 5.524 3.526 ( -2.214 -0.507 -0.000) 2.272 3.589 ( -1.666 -0.855 -0.000) 1.872 3.969 ( 2.025 -0.815 -0.000) 2.183 4.052 ( -0.803 -1.556 -0.000) 1.751 4.201 ( -1.176 1.346 0.000) 1.787 7.580 ( 0.292 0.222 0.000) 0.367 8.580 ( 2.617 1.760 0.000) 3.154 8.779 ( 2.912 3.191 0.000) 4.320 9.456 ( -8.014 -2.338 -0.000) 8.348 9.515 ( 3.498 -1.648 -0.000) 3.867 9.884 ( 3.716 3.629 0.000) 5.194 ======================= Grid point 10 (9/86) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -1.315 -0.652 1.697) 2.243 1.076 ( -2.995 -4.771 0.756) 5.684 1.096 ( 3.377 -1.153 -0.901) 3.681 1.357 ( -0.543 -0.830 -2.025) 2.255 1.528 ( 2.090 -3.354 -1.883) 4.378 1.698 ( 3.541 -2.893 2.699) 5.310 1.916 ( -0.268 -4.915 4.402) 6.604 2.150 ( -1.138 -3.254 -3.623) 5.001 2.780 ( -0.224 4.653 2.436) 5.257 3.324 ( 4.681 5.008 1.837) 7.097 3.422 ( -1.577 2.825 -2.751) 4.247 3.573 ( 0.096 -2.016 1.524) 2.529 3.875 ( -3.924 -1.393 -3.686) 5.561 3.997 ( -0.814 -1.742 -0.194) 1.933 4.203 ( 0.773 3.151 1.781) 3.701 7.618 ( 1.176 1.004 0.053) 1.547 8.657 ( 1.344 7.322 -0.979) 7.508 8.814 ( -3.414 -0.114 1.154) 3.605 9.285 ( 2.094 -2.658 -0.055) 3.384 9.623 ( 2.296 -4.678 -2.498) 5.779 9.994 ( 0.248 7.981 0.158) 7.987 ======================= Grid point 11 (10/86) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -2.788 3.000 -1.124) 4.247 0.909 ( -2.644 1.206 -2.966) 4.153 1.169 ( 0.452 -0.911 -0.656) 1.210 1.340 ( 1.154 1.112 -2.173) 2.700 1.482 ( -0.662 0.864 -2.161) 2.419 1.758 ( 0.253 -1.178 -2.732) 2.986 2.065 ( 1.320 -2.198 2.110) 3.321 2.186 ( 3.005 -1.875 -0.873) 3.648 2.711 ( -4.896 4.162 2.657) 6.954 3.185 ( -2.831 4.264 -5.039) 7.183 3.492 ( 1.035 -3.038 0.873) 3.326 3.601 ( 1.054 -0.735 -0.055) 1.286 3.844 ( 1.087 0.235 5.434) 5.546 3.987 ( 0.010 -0.096 0.090) 0.132 4.227 ( -0.825 0.319 0.026) 0.885 7.674 ( 2.711 -2.625 -2.728) 4.657 8.569 ( -5.731 1.527 1.178) 6.047 8.714 ( -0.455 5.307 1.287) 5.480 9.477 ( 5.252 -4.571 -1.977) 7.237 9.599 ( 0.226 -3.087 -3.932) 5.004 9.920 ( -2.136 3.554 -1.201) 4.317 ======================= Grid point 13 (11/86) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -2.082 1.022 0.000) 2.319 1.004 ( -0.256 -2.686 -0.000) 2.698 1.071 ( -4.771 -5.195 -0.000) 7.053 1.305 ( 4.088 -3.891 -0.000) 5.644 1.437 ( -2.082 -0.135 -0.000) 2.086 1.668 ( -2.763 0.381 -0.000) 2.789 1.830 ( -1.437 0.216 -0.000) 1.453 2.187 ( 0.043 0.204 0.000) 0.208 2.786 ( 1.742 1.800 0.000) 2.504 3.278 ( 6.032 3.924 0.000) 7.196 3.526 ( -0.644 0.989 0.000) 1.180 3.551 ( -1.034 1.713 0.000) 2.001 3.908 ( -1.302 -5.144 -0.000) 5.306 4.006 ( -0.909 -1.310 -0.000) 1.595 4.228 ( 0.100 2.127 0.000) 2.130 7.617 ( 1.222 1.136 0.000) 1.669 8.671 ( 4.077 0.228 0.000) 4.084 8.928 ( 1.372 6.407 0.000) 6.552 9.249 ( -5.385 -3.812 -0.000) 6.598 9.522 ( 0.984 -2.057 -0.000) 2.280 10.090 ( 5.230 5.412 0.000) 7.526 ======================= Grid point 14 (12/86) ======================= q-point: ( 0.00 -0.75 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -0.975 0.953 1.319) 1.897 0.944 ( 0.238 -0.624 1.146) 1.326 1.112 ( 3.301 -3.561 0.059) 4.856 1.318 ( 0.443 -2.531 0.859) 2.709 1.484 ( 0.739 -2.488 -1.346) 2.924 1.764 ( 5.632 -1.395 1.760) 6.063 1.837 ( 0.742 -1.827 2.274) 3.010 2.118 ( 2.086 -1.298 -5.505) 6.029 2.825 ( -2.979 2.698 3.253) 5.171 3.407 ( -2.400 -0.858 0.193) 2.556 3.485 ( -0.085 3.639 -1.277) 3.858 3.579 ( 1.081 1.802 -0.836) 2.262 3.769 ( -1.443 -2.062 -0.036) 2.517 3.963 ( -0.211 -0.205 -0.053) 0.299 4.257 ( -0.260 1.195 0.757) 1.439 7.645 ( 0.349 -0.376 -0.356) 0.625 8.688 ( -6.509 -0.059 2.252) 6.888 8.849 ( 0.153 7.774 -1.779) 7.977 9.305 ( 5.936 -5.045 -1.529) 7.939 9.555 ( 1.656 -4.326 -1.918) 5.014 10.101 ( -4.302 4.627 -0.471) 6.336 ======================= Grid point 15 (13/86) ======================= q-point: ( 0.00 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -1.032 5.055 0.661) 5.201 1.047 ( 4.796 4.179 -3.814) 7.417 1.189 ( 2.109 1.190 -0.269) 2.436 1.332 ( -1.517 -0.676 1.013) 1.945 1.546 ( 1.193 1.636 -0.284) 2.045 1.787 ( 2.722 1.241 -5.067) 5.884 2.067 ( 1.616 -0.365 -1.112) 1.995 2.228 ( 3.660 -0.734 1.356) 3.971 2.658 ( -5.444 1.771 2.376) 6.199 3.200 ( -3.593 3.747 -4.303) 6.743 3.411 ( -0.042 -4.667 1.116) 4.799 3.634 ( 1.283 0.151 -0.732) 1.485 3.846 ( 0.808 -0.934 5.637) 5.771 4.018 ( 1.080 1.253 0.157) 1.661 4.178 ( -2.420 -1.054 -1.090) 2.856 7.636 ( 0.265 -3.321 -2.016) 3.894 8.482 ( -3.783 1.053 1.734) 4.293 8.818 ( -0.802 4.248 -0.261) 4.331 9.397 ( 1.077 -5.624 -2.722) 6.340 9.624 ( 1.923 -0.508 -0.640) 2.089 9.886 ( -3.048 0.075 -1.206) 3.279 ======================= Grid point 16 (14/86) ======================= q-point: ( 0.00 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 1.968 5.456 2.001) 6.135 1.011 ( -0.693 7.177 -3.750) 8.127 1.184 ( -0.233 -0.792 -2.487) 2.621 1.227 ( -1.322 1.276 0.515) 1.908 1.533 ( -2.007 1.590 0.290) 2.577 1.722 ( -0.407 5.392 -4.108) 6.791 2.116 ( -0.851 -1.303 -1.618) 2.245 2.185 ( -4.679 0.445 1.067) 4.820 2.710 ( 2.947 -1.111 0.829) 3.257 3.093 ( 2.493 4.061 -2.079) 5.199 3.515 ( 0.844 -2.547 2.912) 3.960 3.614 ( -0.992 0.114 -1.362) 1.689 3.869 ( -1.449 -3.862 2.128) 4.641 4.029 ( -0.203 0.982 0.759) 1.258 4.194 ( 2.383 -0.909 -0.227) 2.561 7.590 ( 0.392 -0.988 -1.888) 2.167 8.509 ( 3.545 -1.110 -0.320) 3.729 8.811 ( 0.947 5.266 1.594) 5.583 9.383 ( -0.033 -3.350 -0.313) 3.365 9.618 ( -2.276 -1.282 -1.841) 3.196 9.854 ( 2.796 2.289 0.542) 3.654 ======================= Grid point 17 (15/86) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 0.000 0.000 0.000) 0.000 0.903 ( 0.000 0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.502 ( -0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 3.421 ( 0.000 0.000 0.000) 0.000 3.484 ( -0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.792 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 7.645 ( 0.000 0.000 0.000) 0.000 8.727 ( 0.000 0.000 0.000) 0.000 9.038 ( 0.000 0.000 0.000) 0.000 9.125 ( 0.000 0.000 0.000) 0.000 9.502 ( 0.000 0.000 0.000) 0.000 10.216 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 19 (16/86) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 0.109 2.921 0.567) 2.978 1.044 ( 3.127 -0.821 -1.385) 3.517 1.113 ( 4.234 -0.082 1.718) 4.570 1.268 ( -0.585 -2.209 2.346) 3.275 1.500 ( 2.667 -0.618 -0.710) 2.828 1.756 ( 2.038 -3.200 1.243) 3.993 1.959 ( 7.800 1.412 1.707) 8.108 2.156 ( 2.518 -0.461 -4.094) 4.828 2.774 ( -5.064 1.043 2.844) 5.901 3.270 ( -4.189 -4.881 1.069) 6.520 3.514 ( -2.423 1.852 -2.654) 4.043 3.601 ( 1.451 -1.215 0.028) 1.893 3.781 ( -0.282 3.583 -0.244) 3.602 3.993 ( 1.839 1.178 -0.116) 2.187 4.241 ( -2.013 -0.208 0.158) 2.030 7.617 ( -1.039 -1.219 0.125) 1.606 8.573 ( -5.595 1.343 1.701) 6.000 8.920 ( -1.980 -0.255 -2.393) 3.117 9.316 ( 3.628 -1.652 -1.243) 4.176 9.558 ( 3.313 -1.014 0.259) 3.474 10.003 ( -7.267 -0.948 -0.466) 7.343 ======================= Grid point 35 (17/86) ======================= q-point: ( 0.06 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( -17.030 -0.030 -0.000) 17.030 0.380 ( -17.653 -0.074 -0.000) 17.653 0.572 ( -26.604 -0.004 -0.000) 26.604 1.267 ( -0.140 -1.496 -0.000) 1.503 1.346 ( -3.204 1.428 0.000) 3.508 1.523 ( 0.943 0.011 0.000) 0.943 2.262 ( 5.060 0.722 0.000) 5.111 2.317 ( 0.677 -1.029 -0.000) 1.232 2.721 ( -0.202 0.254 0.000) 0.324 2.982 ( -0.548 -0.225 -0.000) 0.593 3.636 ( 1.369 -0.599 -0.000) 1.494 3.696 ( 4.244 0.639 0.000) 4.291 3.877 ( -4.311 0.459 -0.000) 4.336 4.088 ( 1.160 -0.696 -0.000) 1.353 4.192 ( 0.769 0.422 0.000) 0.877 7.617 ( 1.499 -0.004 0.000) 1.499 8.474 ( -0.645 0.273 0.000) 0.701 8.675 ( -1.523 -0.667 -0.000) 1.662 9.405 ( -0.198 0.219 0.000) 0.296 9.765 ( -0.652 2.141 0.000) 2.238 9.788 ( 3.360 -2.004 -0.000) 3.912 ======================= Grid point 36 (18/86) ======================= q-point: ( 0.06 0.19 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 7.697 -0.298 11.172) 13.570 0.601 ( 11.668 0.660 14.464) 18.595 0.831 ( 15.898 -0.306 15.564) 22.250 1.274 ( 0.208 1.184 0.989) 1.557 1.335 ( 5.036 -1.044 0.383) 5.157 1.530 ( -0.170 0.003 0.704) 0.724 2.231 ( -4.478 -0.887 -2.954) 5.437 2.286 ( 0.153 1.049 -2.829) 3.021 2.645 ( 1.674 -0.231 -6.056) 6.288 3.047 ( -0.756 0.131 4.797) 4.858 3.634 ( -1.442 0.064 -0.544) 1.543 3.658 ( -1.170 -0.270 -1.751) 2.123 3.858 ( 4.956 0.057 0.488) 4.980 4.043 ( -2.517 0.225 -5.672) 6.210 4.238 ( -2.634 -0.179 2.523) 3.652 7.827 ( -13.395 0.020 11.140) 17.422 8.455 ( 0.772 -0.688 -1.669) 1.964 8.616 ( 5.634 0.922 -4.269) 7.129 9.464 ( -0.745 -0.231 5.341) 5.397 9.615 ( 7.220 -0.331 -1.506) 7.383 9.900 ( -6.010 0.316 1.786) 6.278 ======================= Grid point 37 (19/86) ======================= q-point: ( 0.06 0.44 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 5.242 -0.036 0.625) 5.279 1.118 ( 2.744 -1.026 3.068) 4.242 1.221 ( 3.118 -0.275 0.203) 3.136 1.293 ( -0.268 1.330 2.241) 2.620 1.552 ( 1.727 0.472 -0.604) 1.889 1.821 ( 2.198 -0.188 5.697) 6.109 2.096 ( 0.652 -1.345 0.556) 1.595 2.253 ( 1.033 1.533 -2.089) 2.790 2.605 ( 0.662 -0.865 -2.975) 3.168 3.150 ( 3.062 0.993 4.322) 5.389 3.421 ( -5.483 -0.894 -2.358) 6.035 3.648 ( -0.246 -0.206 0.716) 0.785 3.850 ( 0.030 0.885 -4.178) 4.271 4.027 ( 1.868 0.106 0.342) 1.902 4.155 ( -2.008 -0.511 0.123) 2.076 7.639 ( -4.275 0.051 2.341) 4.874 8.452 ( 0.551 -0.957 -0.934) 1.447 8.794 ( 4.835 1.350 -0.625) 5.059 9.409 ( -5.241 -0.101 2.232) 5.697 9.656 ( -2.799 -1.580 1.320) 3.475 9.847 ( 0.965 1.222 1.296) 2.026 ======================= Grid point 38 (20/86) ======================= q-point: ( 0.06 -0.31 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -6.481 -0.438 1.595) 6.689 1.002 ( -7.118 1.551 -6.320) 9.644 1.192 ( -0.289 -0.324 -1.310) 1.380 1.273 ( -1.660 -3.199 -0.852) 3.703 1.559 ( -3.205 -0.037 0.172) 3.210 1.713 ( -7.607 1.003 -3.987) 8.647 2.076 ( 0.915 3.024 -0.894) 3.283 2.283 ( 0.272 -2.704 0.737) 2.816 2.663 ( 1.332 1.096 2.074) 2.698 3.080 ( -3.756 -1.154 -2.160) 4.484 3.484 ( 4.529 1.873 3.205) 5.856 3.623 ( 0.095 0.024 -1.529) 1.532 3.926 ( 3.276 -3.234 2.714) 5.344 4.024 ( -2.198 0.341 0.087) 2.226 4.146 ( 1.807 1.851 -0.645) 2.666 7.587 ( 1.550 -0.049 -2.221) 2.709 8.470 ( 0.301 -0.087 0.699) 0.766 8.805 ( -4.079 -0.221 0.319) 4.097 9.374 ( 2.901 0.767 -1.034) 3.174 9.631 ( 1.864 -0.016 -0.890) 2.066 9.841 ( -1.950 -0.487 0.490) 2.068 ======================= Grid point 40 (21/86) ======================= q-point: ( 0.06 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 10.879 6.369 -3.329) 13.039 0.785 ( 9.783 -1.011 7.140) 12.154 1.160 ( 3.314 2.399 1.247) 4.277 1.319 ( 1.306 1.411 1.140) 2.235 1.424 ( 4.325 -0.449 2.119) 4.837 1.603 ( 4.782 2.861 6.756) 8.758 2.084 ( -5.318 -2.470 -0.194) 5.867 2.274 ( 0.214 -3.192 -1.389) 3.488 2.687 ( 0.224 2.312 -2.286) 3.259 3.065 ( 2.083 1.643 2.500) 3.645 3.538 ( -4.257 -1.954 -1.440) 4.901 3.621 ( -0.751 -1.081 0.680) 1.481 3.960 ( 3.034 0.534 -0.002) 3.080 4.009 ( -1.141 -0.214 -5.371) 5.495 4.192 ( -2.340 1.123 1.450) 2.973 7.637 ( -3.460 -1.393 4.612) 5.932 8.503 ( 0.790 3.567 -1.591) 3.985 8.733 ( 4.310 0.656 -1.045) 4.483 9.453 ( -4.396 1.800 2.567) 5.400 9.605 ( 0.504 -4.629 -0.070) 4.657 9.850 ( 0.326 1.681 1.571) 2.323 ======================= Grid point 41 (22/86) ======================= q-point: ( 0.06 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -0.121 0.729 -0.166) 0.757 1.097 ( 1.304 -3.258 0.000) 3.509 1.214 ( 0.275 -3.630 1.532) 3.949 1.307 ( -1.440 0.549 -3.102) 3.463 1.548 ( -0.671 -1.620 -1.080) 2.059 1.809 ( 0.469 -2.764 1.500) 3.180 2.077 ( 1.442 -2.457 2.042) 3.505 2.203 ( -1.454 -5.445 -0.910) 5.709 2.683 ( 0.610 6.117 -0.269) 6.153 3.234 ( -2.035 2.738 -1.488) 3.722 3.371 ( 2.043 2.528 2.560) 4.138 3.636 ( 0.083 -1.117 0.401) 1.189 3.826 ( -0.829 -1.715 -2.346) 3.022 4.032 ( -0.013 -1.515 -0.183) 1.526 4.171 ( 0.387 3.139 1.210) 3.387 7.602 ( -0.033 0.610 -0.032) 0.611 8.502 ( 0.886 4.230 -1.108) 4.461 8.853 ( -1.385 0.286 1.395) 1.986 9.335 ( 0.205 -1.300 0.788) 1.534 9.630 ( 1.176 -0.678 -1.495) 2.019 9.879 ( -0.837 3.070 0.359) 3.203 ======================= Grid point 43 (23/86) ======================= q-point: ( 0.06 -0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -9.641 4.920 0.899) 10.862 0.805 ( -11.943 0.432 -5.354) 13.096 1.153 ( -3.092 2.865 -2.044) 4.685 1.256 ( 1.880 0.484 -1.218) 2.292 1.463 ( -4.881 -0.244 -0.783) 4.949 1.607 ( -5.370 2.974 -6.945) 9.269 2.151 ( 2.292 -2.026 0.544) 3.107 2.206 ( 2.325 -3.071 0.681) 3.912 2.708 ( -1.220 1.949 2.863) 3.673 3.045 ( -0.816 1.550 -2.946) 3.428 3.564 ( 2.435 -1.809 1.175) 3.253 3.622 ( 0.791 -1.143 -0.409) 1.449 3.930 ( 0.896 -0.055 2.185) 2.362 4.002 ( -0.394 0.601 2.611) 2.708 4.215 ( 0.877 0.914 -0.618) 1.409 7.636 ( 3.501 -1.392 -4.581) 5.932 8.519 ( -0.454 3.432 0.285) 3.474 8.706 ( -4.319 0.916 2.265) 4.962 9.460 ( 3.467 1.830 -2.101) 4.447 9.634 ( -0.392 -5.820 -1.365) 5.991 9.825 ( 0.211 2.710 -0.642) 2.793 ======================= Grid point 44 (24/86) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 2.291 12.770 0.000) 12.974 0.828 ( 9.601 9.524 0.000) 13.523 1.106 ( 5.311 9.630 0.000) 10.997 1.242 ( 1.048 -1.428 -0.000) 1.771 1.447 ( -0.459 5.899 0.000) 5.917 1.531 ( 0.376 2.724 0.000) 2.750 2.147 ( -3.434 -4.017 -0.000) 5.285 2.220 ( -2.999 -2.318 -0.000) 3.790 2.739 ( 0.472 -0.178 -0.000) 0.505 3.013 ( 2.261 1.687 0.000) 2.820 3.575 ( -2.350 -1.487 -0.000) 2.781 3.619 ( -0.841 -1.654 -0.000) 1.855 3.946 ( -0.234 0.983 0.000) 1.011 4.048 ( 1.104 -2.273 -0.000) 2.527 4.203 ( 1.026 -0.322 -0.000) 1.075 7.579 ( -0.142 -1.074 -0.000) 1.083 8.521 ( 2.930 0.010 0.000) 2.930 8.733 ( 1.341 3.769 0.000) 4.000 9.438 ( 3.108 -2.176 -0.000) 3.794 9.623 ( -6.830 -1.483 -0.000) 6.989 9.818 ( 2.358 1.288 0.000) 2.687 ======================= Grid point 45 (25/86) ======================= q-point: ( 0.06 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 3.155 -0.593 1.515) 3.550 1.014 ( 4.045 2.716 -3.139) 5.796 1.137 ( -2.047 -2.922 -0.882) 3.676 1.364 ( 1.598 -0.737 -1.373) 2.232 1.458 ( 2.452 -2.545 2.394) 4.269 1.671 ( -0.171 -1.067 1.708) 2.021 1.942 ( -2.828 -3.989 5.146) 7.098 2.181 ( -1.463 -3.486 -2.510) 4.537 2.767 ( 1.227 4.032 2.015) 4.671 3.214 ( 5.698 4.338 2.068) 7.454 3.459 ( -2.165 1.366 -2.036) 3.271 3.579 ( -0.591 -1.490 1.206) 2.006 3.942 ( -2.243 -2.061 -4.757) 5.649 4.004 ( 0.239 -1.062 -0.865) 1.390 4.200 ( -0.601 2.854 1.917) 3.490 7.605 ( 0.147 0.817 1.141) 1.411 8.625 ( 1.790 5.590 -0.556) 5.896 8.820 ( 2.413 0.916 -0.604) 2.651 9.322 ( -5.276 -2.300 1.054) 5.851 9.575 ( 2.375 -3.513 -0.933) 4.342 9.964 ( 2.607 6.393 0.687) 6.938 ======================= Grid point 46 (26/86) ======================= q-point: ( 0.06 -0.56 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -3.992 1.947 1.694) 4.753 0.999 ( -4.780 -2.763 -0.339) 5.531 1.147 ( 1.562 -2.618 -0.617) 3.111 1.311 ( 1.212 1.082 -3.468) 3.830 1.491 ( -0.059 -2.379 -1.180) 2.656 1.757 ( -0.274 -2.173 -1.904) 2.902 2.038 ( 1.184 -4.237 2.568) 5.094 2.106 ( 4.166 -4.671 -0.674) 6.295 2.790 ( -2.578 5.256 0.984) 5.936 3.251 ( -3.405 5.391 -5.076) 8.150 3.474 ( 0.995 1.052 2.722) 3.083 3.591 ( -0.045 -2.301 -0.207) 2.311 3.814 ( 1.538 0.053 2.012) 2.533 3.990 ( -0.272 -1.600 0.662) 1.753 4.237 ( -0.073 1.929 0.361) 1.964 7.632 ( 1.345 0.032 -1.319) 1.884 8.636 ( -0.221 6.211 -1.767) 6.461 8.771 ( -5.303 0.771 3.378) 6.335 9.360 ( 5.408 -2.998 -0.747) 6.229 9.592 ( 0.719 -4.608 -3.009) 5.550 9.967 ( -2.192 6.750 -0.527) 7.116 ======================= Grid point 48 (27/86) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -0.636 7.480 0.000) 7.507 1.002 ( 0.872 -2.132 -0.000) 2.303 1.144 ( -1.098 -3.453 -0.000) 3.623 1.241 ( 0.397 -1.583 -0.000) 1.632 1.510 ( -2.526 0.688 0.000) 2.618 1.649 ( 1.184 5.203 0.000) 5.336 1.955 ( -8.550 -1.268 -0.000) 8.643 2.184 ( 0.267 0.544 0.000) 0.606 2.747 ( 1.786 0.047 0.000) 1.786 3.159 ( 5.333 4.215 0.000) 6.797 3.535 ( -0.640 1.092 0.000) 1.266 3.581 ( -1.359 0.101 -0.000) 1.362 3.902 ( 1.252 -5.036 -0.000) 5.189 4.031 ( -1.207 -1.303 -0.000) 1.776 4.221 ( 0.862 0.900 0.000) 1.247 7.590 ( 1.306 0.814 0.000) 1.539 8.582 ( 4.319 -1.089 -0.000) 4.454 8.879 ( 2.796 5.659 0.000) 6.312 9.361 ( -3.558 -4.360 -0.000) 5.628 9.530 ( -2.479 1.142 0.000) 2.729 9.961 ( 6.568 3.444 0.000) 7.416 ======================= Grid point 49 (28/86) ======================= q-point: ( 0.06 0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -0.502 0.523 3.840) 3.908 0.978 ( -3.255 -3.952 1.457) 5.323 1.054 ( 1.591 -3.017 0.585) 3.461 1.316 ( -0.870 -2.873 0.636) 3.069 1.476 ( 1.977 -1.360 -3.543) 4.279 1.652 ( 2.274 -2.094 5.969) 6.722 1.843 ( -0.058 -1.462 0.644) 1.599 2.103 ( -0.620 -1.605 -7.080) 7.286 2.856 ( -0.118 2.647 3.579) 4.453 3.418 ( 4.012 3.572 2.853) 6.082 3.470 ( -1.262 0.825 -2.378) 2.816 3.565 ( 0.353 2.343 0.556) 2.434 3.815 ( -2.945 -4.306 -3.065) 6.050 3.977 ( -0.765 -0.293 -0.632) 1.034 4.254 ( 0.351 1.715 1.343) 2.206 7.637 ( 0.533 0.742 0.007) 0.913 8.758 ( 0.857 1.196 2.553) 2.946 8.873 ( -2.618 6.738 -2.649) 7.699 9.212 ( 1.923 -4.615 -0.423) 5.017 9.527 ( 1.062 -3.903 -1.702) 4.388 10.146 ( 0.248 5.961 -0.291) 5.973 ======================= Grid point 50 (29/86) ======================= q-point: ( 0.06 -0.56 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -1.955 4.152 2.748) 5.349 0.970 ( 1.667 4.124 -0.979) 4.555 1.142 ( 2.521 -1.613 -1.185) 3.219 1.345 ( 0.137 -0.702 0.960) 1.197 1.502 ( 2.995 0.384 -1.610) 3.422 1.736 ( 1.667 -0.071 -4.057) 4.387 2.019 ( 3.107 -1.978 0.934) 3.800 2.128 ( 5.810 -3.366 -0.135) 6.716 2.782 ( -5.848 2.627 1.085) 6.502 3.285 ( -4.417 4.636 -4.239) 7.680 3.428 ( -1.747 -2.379 0.418) 2.981 3.598 ( 1.923 0.096 -0.541) 2.000 3.832 ( 0.812 -1.446 5.018) 5.285 3.987 ( 1.626 0.233 0.609) 1.752 4.231 ( -2.320 0.110 -0.840) 2.470 7.633 ( 0.017 -1.356 -1.295) 1.875 8.594 ( -6.780 1.190 2.141) 7.209 8.824 ( 0.232 4.538 -0.911) 4.634 9.358 ( 3.016 -5.808 -2.334) 6.948 9.570 ( 3.063 -0.326 -0.709) 3.161 9.979 ( -5.723 2.010 -0.753) 6.112 ======================= Grid point 52 (30/86) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -2.628 -1.378 -0.000) 2.968 0.962 ( -5.311 -3.599 -0.000) 6.415 1.020 ( -2.092 2.880 0.000) 3.560 1.263 ( 1.137 0.137 0.000) 1.145 1.441 ( -0.873 1.116 0.000) 1.416 1.683 ( -6.761 1.471 -0.000) 6.919 1.845 ( -0.084 0.320 0.000) 0.331 2.193 ( -0.087 0.015 -0.000) 0.089 2.804 ( 2.415 -0.053 0.000) 2.415 3.351 ( 4.645 3.122 0.000) 5.597 3.525 ( -1.900 -0.560 -0.000) 1.980 3.610 ( 0.677 2.352 0.000) 2.448 3.800 ( -0.314 -4.585 -0.000) 4.595 3.976 ( 0.044 -1.256 -0.000) 1.257 4.255 ( 0.270 0.447 0.000) 0.522 7.636 ( 0.839 0.767 0.000) 1.137 8.664 ( 5.120 -0.429 0.000) 5.138 9.000 ( 2.442 -2.387 -0.000) 3.415 9.218 ( -6.523 3.203 0.000) 7.267 9.513 ( -1.237 1.237 0.000) 1.749 10.152 ( 5.829 0.445 0.000) 5.846 ======================= Grid point 53 (31/86) ======================= q-point: ( 0.06 0.19 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 0.537 1.635 2.932) 3.400 0.984 ( 2.522 3.951 2.084) 5.130 1.032 ( 2.969 -3.272 0.415) 4.438 1.289 ( -0.336 0.042 2.158) 2.184 1.443 ( 1.033 -1.335 -0.878) 1.903 1.714 ( 4.662 -2.536 3.248) 6.222 1.836 ( 1.884 0.528 -0.067) 1.958 2.108 ( 2.013 0.456 -7.218) 7.507 2.856 ( -2.735 0.228 3.709) 4.614 3.367 ( -5.043 -2.730 1.363) 5.894 3.523 ( 1.770 0.399 -0.056) 1.815 3.599 ( -1.526 -1.632 -1.225) 2.548 3.771 ( 1.567 3.564 -1.961) 4.359 3.972 ( 0.064 0.831 -0.349) 0.903 4.267 ( -0.617 -0.254 0.782) 1.028 7.637 ( -0.787 -0.541 0.033) 0.956 8.694 ( -5.607 0.504 2.730) 6.257 8.958 ( -1.761 1.077 -3.745) 4.276 9.213 ( 5.944 -1.849 -0.319) 6.233 9.503 ( 1.770 -0.865 -0.766) 2.114 10.147 ( -5.799 -0.330 -0.383) 5.821 ======================= Grid point 56 (32/86) ======================= q-point: ( 0.06 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 0.346 -1.303 0.612) 1.481 1.104 ( -2.550 2.333 0.521) 3.495 1.164 ( -0.450 0.352 -4.444) 4.480 1.287 ( -2.048 2.534 -0.009) 3.258 1.537 ( -1.694 -0.482 -0.069) 1.763 1.823 ( -3.501 4.206 -0.193) 5.475 2.083 ( -3.017 -2.072 -0.725) 3.732 2.213 ( -3.340 1.723 1.291) 3.974 2.669 ( 4.542 -2.749 -0.871) 5.380 3.204 ( 2.144 6.232 -0.934) 6.656 3.452 ( 3.325 -3.563 4.066) 6.347 3.626 ( -0.665 0.929 -1.226) 1.676 3.792 ( -1.937 -3.489 -0.792) 4.068 4.029 ( -1.456 -0.686 -0.059) 1.611 4.187 ( 3.080 0.101 0.305) 3.097 7.599 ( 0.624 1.907 -0.192) 2.016 8.481 ( 3.107 -1.492 -0.754) 3.528 8.880 ( 1.786 0.515 1.068) 2.144 9.359 ( -0.803 1.884 1.258) 2.404 9.606 ( -0.898 0.445 -0.892) 1.342 9.897 ( 2.542 1.683 1.151) 3.259 ======================= Grid point 57 (33/86) ======================= q-point: ( 0.06 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 0.765 1.173 0.000) 1.400 0.959 ( 3.215 4.772 0.000) 5.754 1.045 ( -1.952 3.777 0.000) 4.251 1.311 ( 1.118 4.272 0.000) 4.416 1.515 ( -4.250 1.129 0.000) 4.398 1.580 ( 0.499 3.613 0.000) 3.647 1.843 ( -0.427 -0.940 -0.000) 1.032 2.186 ( 0.159 -0.500 -0.000) 0.525 2.807 ( -0.095 -2.149 -0.000) 2.152 3.383 ( -3.364 -3.313 -0.000) 4.721 3.505 ( 0.618 1.755 0.000) 1.860 3.552 ( -0.902 -4.714 -0.000) 4.799 3.854 ( 3.567 4.279 0.000) 5.571 3.986 ( 1.251 0.369 0.000) 1.304 4.235 ( -0.615 -2.007 -0.000) 2.099 7.637 ( -0.759 -0.764 -0.000) 1.077 8.728 ( -0.608 -0.228 -0.000) 0.649 8.903 ( 3.167 -8.031 -0.000) 8.632 9.219 ( -2.833 4.535 0.000) 5.347 9.549 ( -1.422 4.352 0.000) 4.578 10.150 ( -0.377 -6.159 -0.000) 6.171 ======================= Grid point 58 (34/86) ======================= q-point: ( 0.06 0.19 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -0.248 -4.753 -0.759) 4.819 1.003 ( -0.688 -1.774 -0.257) 1.920 1.150 ( 3.283 1.273 -0.359) 3.540 1.243 ( -2.897 0.949 1.711) 3.496 1.489 ( 2.464 -0.951 -0.880) 2.784 1.699 ( 1.411 -2.001 3.311) 4.118 1.992 ( 7.872 2.024 3.121) 8.706 2.160 ( 0.670 0.764 -2.405) 2.611 2.775 ( -3.326 -0.915 1.939) 3.957 3.176 ( -5.341 -4.099 1.876) 6.989 3.519 ( 0.303 -0.752 -1.466) 1.675 3.585 ( 1.549 -0.043 0.292) 1.577 3.871 ( -0.883 4.607 -2.667) 5.396 4.012 ( 1.376 0.336 -1.301) 1.923 4.232 ( -1.239 -0.539 0.661) 1.504 7.604 ( -0.872 -0.096 1.177) 1.468 8.599 ( -4.903 0.824 1.455) 5.180 8.843 ( -2.080 -5.665 -3.003) 6.741 9.356 ( 3.219 4.476 -0.241) 5.518 9.546 ( 3.365 -0.477 1.440) 3.691 9.960 ( -6.733 -3.006 0.084) 7.374 ======================= Grid point 60 (35/86) ======================= q-point: ( 0.06 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -0.331 -0.480 2.147) 2.225 0.998 ( -4.951 -3.129 1.168) 5.972 1.164 ( -1.560 2.524 0.308) 2.983 1.317 ( 0.355 2.671 -1.444) 3.057 1.519 ( -1.689 1.027 -0.052) 1.977 1.804 ( -1.744 0.950 0.867) 2.167 1.937 ( -6.088 -0.094 -2.722) 6.669 2.178 ( -3.458 1.403 2.254) 4.360 2.733 ( 6.006 -3.007 -2.733) 7.251 3.355 ( 2.852 2.114 1.688) 3.931 3.451 ( 2.336 -2.777 2.179) 4.233 3.607 ( -1.675 -0.639 0.596) 1.889 3.746 ( 1.022 -0.065 -2.982) 3.153 3.979 ( -1.649 0.024 -0.206) 1.662 4.237 ( 1.701 -0.555 -0.093) 1.791 7.655 ( -0.606 2.505 0.703) 2.671 8.551 ( 6.252 -0.757 -1.567) 6.490 8.847 ( 0.585 -6.371 0.969) 6.470 9.413 ( -3.949 6.298 2.420) 7.818 9.597 ( -2.479 3.098 1.398) 4.207 9.996 ( 5.207 -1.630 0.742) 5.506 ======================= Grid point 61 (36/86) ======================= q-point: ( 0.06 -0.06 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( -3.293 -0.103 -0.000) 3.294 1.043 ( -1.640 -0.140 -0.000) 1.645 1.153 ( 3.513 2.601 0.000) 4.371 1.397 ( -5.546 0.727 -0.000) 5.593 1.420 ( 0.483 1.606 0.000) 1.677 1.657 ( -3.513 -0.457 -0.000) 3.542 1.874 ( 3.857 4.412 0.000) 5.861 2.207 ( 0.354 2.628 0.000) 2.652 2.737 ( -0.591 -2.738 -0.000) 2.801 3.194 ( -5.365 -4.214 -0.000) 6.822 3.489 ( 1.373 -1.293 -0.000) 1.886 3.560 ( 1.112 1.432 0.000) 1.813 3.997 ( 0.624 3.326 0.000) 3.384 4.021 ( 1.594 0.240 0.000) 1.612 4.171 ( 1.000 -3.446 -0.000) 3.588 7.592 ( -0.898 -1.240 -0.000) 1.531 8.627 ( -2.045 -4.260 -0.000) 4.726 8.831 ( -1.478 -2.396 -0.000) 2.815 9.311 ( 5.048 2.082 0.000) 5.461 9.590 ( -3.512 3.977 0.000) 5.306 9.955 ( -2.883 -6.950 -0.000) 7.524 ======================= Grid point 63 (37/86) ======================= q-point: ( 0.06 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 1.824 -2.803 5.736) 6.640 0.933 ( -4.706 -6.553 5.924) 10.009 1.165 ( 0.865 -1.379 -0.166) 1.637 1.340 ( 1.273 0.207 0.759) 1.496 1.477 ( -0.327 -4.412 2.847) 5.262 1.754 ( 0.840 -2.699 6.107) 6.730 2.083 ( -0.506 1.257 -0.373) 1.405 2.227 ( -1.159 -0.862 -2.550) 2.931 2.611 ( 4.177 -2.876 -4.585) 6.837 3.140 ( 1.516 -1.567 4.300) 4.821 3.515 ( -1.108 5.048 -0.545) 5.197 3.629 ( -1.418 -0.257 0.024) 1.441 3.858 ( -0.433 0.182 -6.960) 6.976 3.985 ( 0.376 -1.910 0.946) 2.164 4.209 ( 0.776 1.733 0.095) 1.901 7.735 ( -2.926 6.315 4.009) 8.032 8.462 ( 3.902 -0.876 -2.016) 4.479 8.705 ( 0.868 -6.347 -1.379) 6.553 9.531 ( -0.031 6.698 4.417) 8.023 9.640 ( -3.917 0.670 3.213) 5.110 9.881 ( 1.931 -0.207 1.445) 2.421 ======================= Grid point 64 (38/86) ======================= q-point: ( 0.06 0.69 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 0.812 0.371 1.446) 1.699 1.006 ( 3.172 4.837 -0.033) 5.785 1.164 ( -2.614 1.483 0.672) 3.080 1.364 ( -0.898 1.583 1.600) 2.424 1.534 ( 0.554 2.068 2.292) 3.136 1.778 ( -2.719 1.500 0.248) 3.115 1.921 ( -1.154 5.255 -5.627) 7.786 2.152 ( -1.454 1.888 1.604) 2.873 2.748 ( 3.044 -4.780 -2.183) 6.073 3.364 ( 1.990 -4.974 4.665) 7.104 3.417 ( -2.253 -1.839 -2.021) 3.541 3.585 ( -0.930 1.971 -0.822) 2.330 3.798 ( 3.299 0.449 0.271) 3.341 3.984 ( 0.222 1.660 -0.003) 1.675 4.220 ( -0.546 -2.351 -1.020) 2.620 7.655 ( -2.432 0.573 0.744) 2.607 8.666 ( 2.405 -6.511 0.947) 7.005 8.714 ( 3.784 -0.717 -1.840) 4.268 9.384 ( -6.680 2.828 1.229) 7.357 9.665 ( -1.677 5.672 3.348) 6.797 9.977 ( 1.568 -6.757 0.320) 6.944 ======================= Grid point 65 (39/86) ======================= q-point: ( 0.06 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( -12.305 -2.122 -0.000) 12.487 0.831 ( -9.922 -9.653 -0.000) 13.843 1.120 ( -10.823 -5.513 -0.000) 12.146 1.304 ( -0.271 -2.776 -0.000) 2.789 1.391 ( -4.506 2.177 0.000) 5.004 1.531 ( -3.050 -0.595 -0.000) 3.107 2.088 ( 6.793 3.739 0.000) 7.754 2.287 ( 0.024 3.439 0.000) 3.439 2.709 ( 1.436 -0.970 -0.000) 1.733 3.039 ( -3.036 -2.169 -0.000) 3.731 3.559 ( 3.721 2.586 0.000) 4.532 3.609 ( 1.276 0.812 0.000) 1.513 3.956 ( -3.386 -0.813 -0.000) 3.482 4.087 ( 1.392 0.610 0.000) 1.520 4.162 ( 2.660 -1.859 -0.000) 3.245 7.579 ( 1.023 0.132 0.000) 1.031 8.521 ( -0.734 -3.180 -0.000) 3.264 8.745 ( -3.255 -0.917 -0.000) 3.381 9.426 ( 3.384 -2.489 -0.000) 4.201 9.617 ( 0.157 5.536 0.000) 5.538 9.827 ( -1.045 -1.842 -0.000) 2.118 ======================= Grid point 67 (40/86) ======================= q-point: ( 0.06 0.44 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 2.916 -1.706 5.452) 6.414 0.947 ( 7.372 4.628 5.864) 10.495 1.172 ( 1.664 -0.840 0.022) 1.864 1.312 ( -1.276 -1.202 4.279) 4.624 1.477 ( 3.677 0.227 0.824) 3.775 1.759 ( 3.236 -1.055 6.046) 6.938 2.100 ( -0.273 0.852 -3.755) 3.860 2.206 ( -0.272 0.719 -0.085) 0.773 2.624 ( 3.549 -3.956 -4.612) 7.037 3.127 ( 0.541 -1.365 4.471) 4.706 3.529 ( -3.959 0.691 -1.773) 4.393 3.634 ( 0.318 1.851 0.578) 1.965 3.838 ( -1.095 0.212 -5.420) 5.534 3.984 ( 1.834 -0.387 0.467) 1.932 4.217 ( -1.270 -0.705 -0.517) 1.542 7.733 ( -6.324 2.867 3.929) 7.979 8.508 ( 1.541 -4.440 -0.729) 4.756 8.652 ( 5.208 -0.282 -2.428) 5.753 9.524 ( -6.190 0.633 3.565) 7.171 9.692 ( 0.648 4.645 4.085) 6.220 9.846 ( -1.118 -3.244 1.325) 3.678 ======================= Grid point 68 (41/86) ======================= q-point: ( 0.06 -0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 1.218 -0.086 -0.139) 1.229 1.103 ( -4.641 0.534 0.532) 4.702 1.159 ( 1.615 2.503 -2.466) 3.867 1.354 ( -0.973 -1.090 0.528) 1.554 1.580 ( -0.263 1.253 1.648) 2.087 1.782 ( -4.710 4.916 -0.272) 6.813 2.007 ( -0.528 3.792 -3.864) 5.440 2.232 ( 2.215 3.992 1.193) 4.719 2.680 ( 0.868 -4.639 -0.422) 4.739 3.233 ( -5.207 -3.593 -1.192) 6.437 3.382 ( 2.981 -0.857 2.766) 4.156 3.613 ( -0.480 1.496 -1.505) 2.175 3.882 ( 4.481 -0.546 2.551) 5.185 4.036 ( 0.621 1.661 0.142) 1.780 4.138 ( -1.226 -2.590 -1.642) 3.303 7.600 ( -1.851 -0.664 -0.120) 1.970 8.523 ( -0.121 -5.219 0.717) 5.270 8.827 ( 2.029 0.893 -0.883) 2.386 9.328 ( -2.075 1.689 -0.037) 2.675 9.671 ( -2.666 -1.043 2.096) 3.548 9.877 ( -0.256 -2.120 0.012) 2.135 ======================= Grid point 69 (42/86) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( -13.676 0.085 -0.000) 13.676 0.701 ( -13.473 -0.155 -0.000) 13.474 1.039 ( -17.137 -0.446 -0.000) 17.143 1.254 ( 1.369 -1.850 -0.000) 2.302 1.438 ( -5.838 1.598 0.000) 6.053 1.528 ( -2.482 0.046 -0.000) 2.482 2.146 ( 5.461 1.822 0.000) 5.757 2.301 ( 0.691 -2.432 -0.000) 2.528 2.714 ( 0.962 1.362 0.000) 1.667 3.003 ( -1.644 -1.054 -0.000) 1.953 3.607 ( 1.798 0.468 0.000) 1.858 3.613 ( 3.266 0.396 0.000) 3.290 3.959 ( -3.526 0.411 -0.000) 3.550 4.045 ( 2.997 -2.462 -0.000) 3.879 4.169 ( 1.470 1.795 0.000) 2.321 7.581 ( 1.694 -0.018 0.000) 1.694 8.484 ( -0.160 0.098 0.000) 0.188 8.727 ( -3.531 -0.624 -0.000) 3.586 9.400 ( 1.039 0.340 0.000) 1.093 9.691 ( 4.670 0.806 0.000) 4.739 9.802 ( -2.112 -0.703 -0.000) 2.226 ======================= Grid point 70 (43/86) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 0.000 0.000 18.576) 18.576 0.427 ( 0.000 0.000 18.576) 18.576 0.584 ( 0.000 0.000 25.922) 25.922 1.270 ( 0.000 0.000 1.092) 1.092 1.270 ( 0.000 0.000 1.092) 1.092 1.542 ( -0.000 -0.000 -1.374) 1.374 2.282 ( -0.000 -0.000 -3.378) 3.378 2.282 ( -0.000 -0.000 -3.378) 3.378 2.624 ( -0.000 -0.000 -7.494) 7.494 3.058 ( 0.000 0.000 5.494) 5.494 3.647 ( -0.000 -0.000 -0.437) 0.437 3.647 ( -0.000 -0.000 -0.437) 0.437 3.801 ( 0.000 0.000 2.244) 2.244 4.078 ( -0.000 -0.000 -7.630) 7.630 4.283 ( 0.000 0.000 1.615) 1.615 8.167 ( 0.000 0.000 0.365) 0.365 8.446 ( -0.000 -0.000 -1.787) 1.787 8.446 ( -0.000 -0.000 -1.787) 1.787 9.470 ( 0.000 0.000 6.224) 6.224 9.470 ( 0.000 0.000 6.224) 6.224 9.985 ( -0.000 -0.000 -0.913) 0.913 ======================= Grid point 71 (44/86) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 3.690 -0.048 6.946) 7.865 1.023 ( 6.677 -0.599 6.130) 9.083 1.142 ( 3.885 -0.216 0.877) 3.989 1.308 ( -0.893 1.063 2.395) 2.768 1.483 ( 4.806 0.080 1.355) 4.994 1.739 ( 5.802 -0.129 9.430) 11.073 2.096 ( -1.194 -0.776 -1.846) 2.332 2.229 ( 1.443 1.002 -4.053) 4.417 2.571 ( 2.735 -0.625 -5.253) 5.955 3.121 ( -0.199 0.450 4.100) 4.129 3.531 ( -4.971 -0.392 -1.512) 5.211 3.649 ( 0.196 -0.362 0.473) 0.627 3.856 ( -0.467 0.887 -6.531) 6.607 3.977 ( 2.804 -0.004 1.153) 3.032 4.204 ( -2.616 -0.344 -0.136) 2.642 7.769 ( -8.467 0.111 4.450) 9.566 8.435 ( 1.071 -1.565 -1.702) 2.548 8.675 ( 6.494 1.818 -1.859) 6.995 9.527 ( -5.515 0.030 5.137) 7.537 9.716 ( -1.644 -2.700 3.078) 4.412 9.835 ( -0.976 2.284 1.405) 2.854 ======================= Grid point 72 (45/86) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 0.442 0.005 0.422) 0.611 1.121 ( -3.613 0.913 -1.937) 4.200 1.174 ( 0.214 -0.817 -3.158) 3.269 1.324 ( -2.322 -1.570 -0.382) 2.829 1.575 ( 1.143 -1.545 0.915) 2.129 1.855 ( -5.850 1.105 1.102) 6.055 2.075 ( -0.116 2.723 -2.018) 3.391 2.270 ( 1.332 -0.928 0.192) 1.635 2.620 ( 2.698 -0.391 0.813) 2.845 3.188 ( -6.137 -0.703 -0.996) 6.257 3.394 ( 3.981 1.991 3.574) 5.708 3.629 ( -0.702 0.230 -1.305) 1.500 3.848 ( 4.225 -2.753 -0.319) 5.052 4.049 ( -0.082 -0.415 0.050) 0.426 4.130 ( -0.378 1.874 -0.131) 1.916 7.593 ( -2.192 -0.044 -0.184) 2.200 8.458 ( 0.897 -0.991 0.022) 1.337 8.849 ( 0.470 1.276 -0.019) 1.360 9.356 ( -2.013 0.974 0.540) 2.300 9.624 ( -1.235 -1.846 -0.147) 2.226 9.876 ( -1.294 0.521 1.347) 1.939 ======================= Grid point 78 (46/86) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 4.420 4.381 2.752) 6.805 0.902 ( 6.744 7.466 -5.397) 11.417 1.170 ( -0.987 -0.868 -0.734) 1.505 1.294 ( 3.312 -2.867 1.314) 4.574 1.453 ( -0.588 2.274 0.812) 2.485 1.663 ( 1.664 2.230 6.278) 6.867 2.038 ( -6.215 -2.203 2.601) 7.088 2.197 ( -0.034 -3.243 -0.981) 3.388 2.740 ( 1.293 2.404 -0.059) 2.731 3.108 ( 4.397 2.612 2.062) 5.514 3.512 ( -2.864 -0.407 -1.010) 3.064 3.596 ( -1.099 -1.075 0.423) 1.595 3.949 ( 1.236 -2.571 -2.998) 4.139 4.005 ( -0.373 0.588 -2.357) 2.458 4.217 ( -0.639 1.026 0.942) 1.533 7.612 ( -0.826 -0.888 2.687) 2.948 8.582 ( 2.527 3.024 -0.049) 3.942 8.753 ( 3.392 2.243 -2.053) 4.555 9.453 ( -5.580 -3.601 0.231) 6.645 9.537 ( 0.115 -0.429 1.956) 2.006 9.896 ( 3.755 2.917 0.997) 4.858 ======================= Grid point 79 (47/86) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -0.276 1.116 0.205) 1.168 1.043 ( 1.432 -1.665 -1.660) 2.753 1.119 ( 0.311 -5.077 1.132) 5.211 1.315 ( -1.689 0.495 -1.980) 2.649 1.494 ( -0.531 -3.766 -0.700) 3.867 1.755 ( 0.921 -1.866 1.734) 2.709 2.007 ( 1.216 -4.301 1.047) 4.591 2.073 ( -1.346 -6.777 -0.217) 6.913 2.813 ( 0.285 5.830 -0.066) 5.838 3.312 ( -2.050 4.632 -2.682) 5.731 3.436 ( 2.552 3.589 3.856) 5.853 3.597 ( -0.290 -2.314 0.602) 2.409 3.803 ( -0.753 -0.906 -2.520) 2.781 3.992 ( 0.118 -2.013 -0.125) 2.020 4.234 ( 0.196 2.683 0.904) 2.838 7.619 ( -0.022 0.972 -0.032) 0.973 8.620 ( 1.231 6.918 -2.324) 7.401 8.859 ( -1.795 0.315 2.875) 3.404 9.292 ( 0.286 -3.068 0.818) 3.188 9.575 ( 0.702 -4.090 -1.592) 4.444 9.996 ( -0.393 7.568 0.158) 7.580 ======================= Grid point 82 (48/86) ======================= q-point: ( 0.12 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 1.590 8.431 0.000) 8.579 0.958 ( 2.878 3.797 0.000) 4.764 1.156 ( -0.926 -1.815 -0.000) 2.038 1.242 ( 0.059 1.360 0.000) 1.361 1.538 ( -1.526 1.667 0.000) 2.260 1.665 ( -1.184 9.133 0.000) 9.209 2.092 ( -2.360 -1.279 -0.000) 2.684 2.200 ( -3.622 0.423 -0.000) 3.646 2.716 ( 1.397 -2.054 -0.000) 2.484 3.073 ( 2.743 4.479 0.000) 5.252 3.553 ( -0.633 -1.248 -0.000) 1.399 3.593 ( 0.205 -0.522 -0.000) 0.561 3.894 ( -1.269 -4.845 -0.000) 5.008 4.041 ( 0.325 0.262 0.000) 0.418 4.189 ( 2.246 -0.578 -0.000) 2.319 7.568 ( 0.754 0.239 0.000) 0.792 8.505 ( 2.918 -1.353 -0.000) 3.217 8.830 ( 1.801 4.992 0.000) 5.307 9.381 ( 0.541 -2.532 -0.000) 2.589 9.596 ( -2.354 -0.959 -0.000) 2.542 9.863 ( 2.251 2.654 0.000) 3.480 ======================= Grid point 83 (49/86) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -0.140 1.643 1.174) 2.024 1.017 ( -0.098 -1.828 0.984) 2.079 1.077 ( -3.295 -3.338 -0.104) 4.691 1.318 ( 3.019 -2.578 0.987) 4.091 1.434 ( -1.418 -0.306 -0.466) 1.523 1.672 ( -1.752 1.334 1.309) 2.561 1.864 ( -3.492 -2.824 3.397) 5.631 2.132 ( -1.805 -1.702 -5.022) 5.601 2.834 ( 2.169 2.321 3.442) 4.684 3.300 ( 6.459 3.868 2.115) 7.820 3.502 ( -1.324 2.351 -1.442) 3.060 3.564 ( -0.391 0.401 0.541) 0.778 3.869 ( -1.654 -4.807 -3.330) 6.077 3.988 ( -0.618 -0.693 -1.217) 1.531 4.247 ( 0.379 1.644 1.283) 2.120 7.622 ( 0.883 0.827 0.501) 1.309 8.696 ( 4.316 0.939 2.199) 4.934 8.885 ( 1.491 5.446 -3.607) 6.700 9.255 ( -5.270 -3.963 0.573) 6.619 9.514 ( -0.019 -1.956 -0.482) 2.014 10.089 ( 5.084 5.071 -0.020) 7.181 ======================= Grid point 84 (50/86) ======================= q-point: ( 0.12 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -1.944 1.545 0.517) 2.536 0.992 ( -1.952 1.888 3.636) 4.538 1.087 ( 2.624 -3.205 -1.781) 4.508 1.335 ( 0.566 0.808 0.113) 0.993 1.438 ( 2.760 -2.471 -1.769) 4.105 1.731 ( -1.064 0.104 -3.323) 3.490 1.953 ( 3.025 -3.670 0.463) 4.778 2.005 ( 5.614 -4.707 1.285) 7.439 2.875 ( -3.020 2.865 0.415) 4.183 3.365 ( -3.106 4.922 -3.565) 6.825 3.480 ( -2.869 -0.017 0.571) 2.925 3.568 ( 0.820 0.005 -0.043) 0.821 3.796 ( 2.654 -2.024 2.749) 4.324 3.968 ( 0.207 -0.346 0.598) 0.721 4.265 ( -0.990 0.875 -0.210) 1.338 7.635 ( -0.171 0.185 -0.597) 0.648 8.735 ( -5.782 2.755 0.324) 6.413 8.818 ( -0.429 3.946 0.761) 4.042 9.274 ( 4.761 -5.031 -1.194) 7.029 9.518 ( 1.839 -2.275 -1.077) 3.118 10.092 ( -4.561 4.757 -0.314) 6.598 ======================= Grid point 86 (51/86) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -1.505 -2.219 -0.000) 2.681 1.073 ( -3.990 -3.082 -0.000) 5.041 1.077 ( -2.736 5.031 0.000) 5.727 1.235 ( -0.376 1.398 0.000) 1.448 1.507 ( -2.847 -0.211 -0.000) 2.855 1.738 ( -1.557 3.303 0.000) 3.652 1.945 ( -7.886 -0.195 -0.000) 7.888 2.202 ( -0.884 0.700 0.000) 1.128 2.736 ( 4.043 -1.146 -0.000) 4.203 3.260 ( 4.011 5.480 0.000) 6.791 3.540 ( 0.450 -1.274 -0.000) 1.351 3.601 ( 0.097 1.802 0.000) 1.804 3.789 ( 1.117 -5.504 -0.000) 5.616 3.995 ( -1.675 -1.778 -0.000) 2.443 4.237 ( 1.641 0.466 0.000) 1.706 7.615 ( 1.099 1.721 0.000) 2.042 8.555 ( 5.043 -1.343 -0.000) 5.219 8.947 ( 2.746 -0.537 0.000) 2.798 9.332 ( -3.956 2.579 0.000) 4.722 9.556 ( -2.727 1.729 0.000) 3.229 10.010 ( 7.037 1.158 0.000) 7.132 ======================= Grid point 87 (52/86) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -0.000 -0.000 2.054) 2.054 0.949 ( -0.000 0.000 6.758) 6.758 1.003 ( 0.000 -0.000 -0.045) 0.045 1.279 ( -0.000 -0.000 1.964) 1.964 1.464 ( -0.000 -0.000 -3.615) 3.615 1.625 ( 0.000 -0.000 7.578) 7.578 1.838 ( -0.000 -0.000 -1.575) 1.575 2.084 ( -0.000 -0.000 -9.175) 9.175 2.883 ( -0.000 -0.000 3.875) 3.875 3.458 ( 0.000 -0.000 3.168) 3.168 3.467 ( -0.000 -0.000 -1.385) 1.385 3.624 ( -0.000 -0.000 0.393) 0.393 3.743 ( -0.000 -0.000 -3.945) 3.945 3.975 ( -0.000 -0.000 -0.451) 0.451 4.272 ( -0.000 -0.000 1.096) 1.096 7.645 ( -0.000 -0.000 -0.011) 0.011 8.762 ( -0.000 -0.000 3.334) 3.334 8.984 ( -0.000 -0.000 -4.736) 4.736 9.131 ( -0.000 -0.000 0.466) 0.466 9.486 ( -0.000 -0.000 -1.267) 1.267 10.210 ( -0.000 -0.000 -0.427) 0.427 ======================= Grid point 92 (53/86) ======================= q-point: ( 0.12 -0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -3.217 1.157 0.000) 3.418 0.930 ( -0.679 1.353 0.000) 1.513 1.098 ( -2.817 4.150 0.000) 5.016 1.309 ( -0.325 3.742 0.000) 3.756 1.489 ( 0.559 3.407 0.000) 3.453 1.729 ( -7.960 2.882 0.000) 8.465 1.833 ( 0.279 -1.128 -0.000) 1.162 2.183 ( -0.057 -0.907 -0.000) 0.908 2.783 ( 2.569 -2.040 -0.000) 3.280 3.397 ( 1.063 0.985 0.000) 1.450 3.504 ( 0.368 -1.595 -0.000) 1.637 3.589 ( -2.316 -3.531 -0.000) 4.222 3.775 ( 3.852 1.686 0.000) 4.205 3.965 ( 0.437 0.205 0.000) 0.483 4.246 ( -0.188 -1.295 -0.000) 1.309 7.649 ( -0.524 0.579 0.000) 0.781 8.663 ( 6.042 0.472 0.000) 6.060 8.869 ( 0.342 -8.572 -0.000) 8.579 9.324 ( -6.389 5.015 0.000) 8.122 9.578 ( -1.528 5.199 0.000) 5.419 10.107 ( 4.218 -4.685 -0.000) 6.304 ======================= Grid point 96 (54/86) ======================= q-point: ( 0.12 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -0.552 -0.512 3.371) 3.454 1.102 ( -3.838 -2.351 1.104) 4.635 1.183 ( -0.647 0.513 -0.830) 1.170 1.321 ( -1.145 1.522 0.154) 1.910 1.530 ( 0.169 -0.241 -1.401) 1.432 1.875 ( -4.368 0.512 2.150) 4.896 2.041 ( -3.912 -1.528 -1.795) 4.568 2.235 ( -1.298 0.098 1.191) 1.764 2.601 ( 5.739 -3.784 -2.375) 7.273 3.290 ( 3.163 -0.489 3.389) 4.662 3.414 ( 1.329 2.506 1.312) 3.126 3.640 ( -1.172 0.000 -0.153) 1.182 3.736 ( -0.532 -1.652 -4.270) 4.609 4.016 ( -1.712 -0.411 -0.034) 1.761 4.192 ( 2.546 0.284 0.240) 2.573 7.669 ( -0.734 4.969 1.039) 5.129 8.451 ( 3.181 -1.422 -1.062) 3.642 8.823 ( 1.662 -5.537 0.203) 5.784 9.459 ( -0.868 7.112 2.694) 7.655 9.642 ( -1.620 3.001 0.631) 3.468 9.918 ( 2.095 0.446 1.660) 2.710 ======================= Grid point 97 (55/86) ======================= q-point: ( 0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 0.485 1.841 0.000) 1.904 1.060 ( 3.253 4.376 0.000) 5.452 1.112 ( -2.818 2.004 0.000) 3.458 1.384 ( 1.016 1.156 0.000) 1.539 1.547 ( -5.656 2.497 0.000) 6.182 1.672 ( -0.588 5.061 0.000) 5.095 1.861 ( -0.794 3.318 0.000) 3.412 2.191 ( 1.198 1.443 0.000) 1.875 2.747 ( 0.015 -3.500 -0.000) 3.500 3.300 ( -4.846 -4.454 -0.000) 6.582 3.465 ( 1.146 -3.407 -0.000) 3.594 3.548 ( -0.140 2.328 0.000) 2.333 3.924 ( 5.388 1.850 0.000) 5.697 3.998 ( 1.094 1.147 0.000) 1.585 4.178 ( -1.399 -3.336 -0.000) 3.618 7.617 ( -1.681 -1.043 -0.000) 1.978 8.665 ( -1.606 -6.572 -0.000) 6.765 8.805 ( 4.319 -0.691 0.000) 4.374 9.287 ( -2.876 2.428 0.000) 3.764 9.655 ( -2.906 5.173 0.000) 5.933 9.991 ( -0.536 -8.416 -0.000) 8.433 ======================= Grid point 100 (56/86) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -2.646 1.086 6.153) 6.785 0.959 ( 0.665 1.033 1.758) 2.144 1.191 ( 0.069 0.169 1.123) 1.138 1.370 ( 0.522 2.234 0.840) 2.443 1.529 ( 0.055 -0.242 1.420) 1.441 1.806 ( -1.257 0.446 2.263) 2.627 1.964 ( -2.642 2.207 -5.508) 6.495 2.196 ( -2.177 0.005 -1.007) 2.399 2.652 ( 6.295 -4.854 -2.162) 8.238 3.299 ( 3.691 -4.810 4.985) 7.849 3.471 ( -2.670 2.174 -1.033) 3.595 3.602 ( -0.700 0.798 0.010) 1.062 3.748 ( 1.676 -0.214 -3.382) 3.780 3.991 ( -0.888 0.958 0.444) 1.380 4.219 ( 0.634 -1.173 -0.626) 1.473 7.718 ( -3.714 3.613 1.363) 5.358 8.542 ( 6.798 -0.376 -1.079) 6.894 8.699 ( 0.248 -7.309 -0.301) 7.319 9.525 ( -6.394 4.261 2.038) 7.950 9.689 ( -0.805 5.557 3.878) 6.824 9.943 ( 1.558 -3.319 0.831) 3.759 ======================= Grid point 101 (57/86) ======================= q-point: ( 0.12 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -5.827 -0.018 -0.000) 5.827 0.989 ( -6.320 -4.264 -0.000) 7.624 1.182 ( 1.770 0.446 0.000) 1.825 1.320 ( -0.972 -4.063 -0.000) 4.178 1.518 ( -6.187 4.177 0.000) 7.465 1.654 ( -7.857 0.218 -0.000) 7.860 1.979 ( 3.429 5.130 0.000) 6.170 2.280 ( 0.830 3.323 0.000) 3.425 2.687 ( 0.646 -1.709 -0.000) 1.827 3.112 ( -4.224 -3.634 -0.000) 5.572 3.488 ( 3.287 1.184 0.000) 3.493 3.591 ( 0.482 1.210 0.000) 1.302 4.011 ( -0.015 -0.593 -0.000) 0.593 4.043 ( 1.841 -0.534 -0.000) 1.917 4.106 ( 1.778 -1.194 -0.000) 2.142 7.570 ( -0.307 -0.811 -0.000) 0.867 8.530 ( -0.228 -4.247 -0.000) 4.253 8.810 ( -2.541 -0.401 -0.000) 2.573 9.342 ( 3.525 1.133 0.000) 3.702 9.643 ( -2.193 0.264 -0.000) 2.209 9.853 ( -1.375 -1.963 -0.000) 2.397 ======================= Grid point 103 (58/86) ======================= q-point: ( 0.12 0.38 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -0.416 -0.052 12.771) 12.778 0.815 ( 2.877 -2.049 8.392) 9.105 1.123 ( 3.173 -2.966 1.020) 4.462 1.335 ( -0.481 -0.972 3.307) 3.481 1.400 ( 3.093 -2.344 2.552) 4.645 1.672 ( 4.531 -4.500 9.188) 11.190 2.121 ( -1.461 2.107 -4.618) 5.282 2.202 ( 0.330 -1.158 -3.711) 3.902 2.544 ( 3.745 -3.316 -6.357) 8.088 3.134 ( -0.758 0.511 3.822) 3.930 3.597 ( -2.146 2.248 -0.767) 3.201 3.630 ( -0.188 0.613 -0.443) 0.780 3.856 ( -0.532 -0.162 -6.199) 6.224 3.948 ( 1.623 -1.554 0.908) 2.423 4.242 ( -1.191 1.396 -0.483) 1.897 7.883 ( -7.724 7.541 4.817) 11.820 8.447 ( 3.660 -0.787 -1.882) 4.190 8.576 ( 2.604 -5.584 -3.057) 6.878 9.626 ( -2.207 0.359 7.165) 7.505 9.657 ( 0.587 2.717 4.960) 5.686 9.887 ( -2.050 0.903 0.502) 2.296 ======================= Grid point 104 (59/86) ======================= q-point: ( 0.12 0.62 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 0.792 0.496 2.971) 3.114 1.102 ( 2.989 3.599 -0.714) 4.732 1.177 ( -1.563 0.210 0.046) 1.578 1.381 ( -1.418 -0.108 1.941) 2.406 1.554 ( 2.198 -0.187 1.951) 2.945 1.851 ( -1.473 5.301 2.055) 5.873 2.019 ( -0.299 3.901 -4.279) 5.799 2.189 ( 1.537 1.551 -1.134) 2.460 2.640 ( 3.261 -5.445 -1.065) 6.436 3.274 ( 2.213 -3.179 4.726) 6.111 3.391 ( -4.748 -0.669 -1.713) 5.091 3.629 ( -0.941 1.775 -1.269) 2.376 3.792 ( 3.951 -0.833 -0.616) 4.085 4.019 ( 0.740 1.593 0.367) 1.794 4.170 ( -1.520 -2.136 -1.049) 2.824 7.669 ( -4.819 0.717 1.084) 4.991 8.519 ( 0.560 -6.211 0.055) 6.236 8.739 ( 5.977 1.928 -1.100) 6.375 9.429 ( -7.160 1.765 1.278) 7.484 9.735 ( -3.414 -0.535 2.996) 4.574 9.875 ( 0.353 -1.452 0.935) 1.762 ======================= Grid point 105 (60/86) ======================= q-point: ( 0.19 -0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -5.779 0.528 -0.000) 5.803 0.934 ( -9.704 -0.519 -0.000) 9.718 1.177 ( 1.203 -0.858 -0.000) 1.477 1.259 ( -2.023 -1.884 -0.000) 2.765 1.562 ( -3.850 0.018 -0.000) 3.850 1.667 ( -11.066 0.787 -0.000) 11.094 2.066 ( 2.079 3.254 0.000) 3.861 2.290 ( 0.531 -2.836 -0.000) 2.885 2.685 ( 1.886 1.345 0.000) 2.316 3.058 ( -4.076 -1.259 -0.000) 4.266 3.529 ( 4.091 2.428 0.000) 4.758 3.598 ( -0.023 -0.454 -0.000) 0.454 3.957 ( 4.741 -4.245 -0.000) 6.364 4.027 ( -2.041 0.595 0.000) 2.126 4.137 ( 1.360 2.596 0.000) 2.931 7.561 ( 0.030 -0.058 -0.000) 0.065 8.478 ( 0.674 -0.585 -0.000) 0.892 8.808 ( -3.832 0.367 -0.000) 3.850 9.363 ( 1.938 1.023 0.000) 2.192 9.622 ( 1.727 -1.125 -0.000) 2.061 9.850 ( -2.378 0.223 -0.000) 2.389 ======================= Grid point 107 (61/86) ======================= q-point: ( 0.19 0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -0.905 0.022 12.582) 12.615 0.859 ( 8.379 -0.133 8.947) 12.258 1.069 ( 3.361 -0.068 5.589) 6.522 1.321 ( -0.345 0.527 3.533) 3.589 1.379 ( 4.668 -0.305 3.400) 5.783 1.618 ( 4.888 -0.002 9.335) 10.538 2.142 ( -2.774 -0.322 -5.155) 5.863 2.196 ( 1.533 0.402 -5.584) 5.804 2.502 ( 3.552 -0.155 -6.927) 7.786 3.143 ( -1.435 0.064 3.666) 3.937 3.611 ( -2.559 0.017 -1.049) 2.766 3.642 ( 0.486 -0.178 -0.445) 0.683 3.859 ( 0.466 0.245 -4.960) 4.988 3.929 ( 1.375 -0.052 -0.010) 1.376 4.257 ( -2.411 -0.056 -0.619) 2.490 7.983 ( -12.127 0.124 4.221) 12.841 8.412 ( 1.060 -1.251 -2.146) 2.701 8.532 ( 7.675 1.223 -3.310) 8.447 9.614 ( -2.921 0.017 8.161) 8.668 9.688 ( 3.184 -0.465 6.656) 7.393 9.906 ( -4.403 0.345 -0.473) 4.442 ======================= Grid point 108 (62/86) ======================= q-point: ( 0.19 0.56 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 0.534 0.038 3.528) 3.568 1.136 ( 1.127 0.024 -0.727) 1.341 1.187 ( 0.291 0.452 -2.125) 2.192 1.359 ( -1.316 -1.872 2.212) 3.182 1.537 ( 2.049 -0.977 -0.400) 2.305 1.929 ( -1.050 0.451 4.021) 4.180 2.075 ( -0.093 1.142 -2.605) 2.846 2.218 ( 3.757 1.778 -0.564) 4.195 2.556 ( 3.663 -1.729 -1.427) 4.294 3.247 ( 1.876 0.608 4.150) 4.595 3.392 ( -5.205 0.720 -0.346) 5.266 3.649 ( -0.987 0.230 -0.776) 1.276 3.765 ( 3.521 -1.740 -3.267) 5.109 4.038 ( 0.918 -0.093 0.580) 1.090 4.152 ( -1.484 0.736 -0.359) 1.695 7.678 ( -6.079 0.039 1.212) 6.199 8.435 ( 1.356 -1.760 -0.619) 2.306 8.782 ( 5.582 2.214 -0.422) 6.020 9.457 ( -7.324 0.887 1.972) 7.637 9.680 ( -4.081 -2.706 0.820) 4.965 9.892 ( -0.252 1.234 2.397) 2.708 ======================= Grid point 119 (63/86) ======================= q-point: ( 0.19 -0.69 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 0.987 0.611 -0.146) 1.170 1.009 ( -1.918 -2.574 1.288) 3.459 1.048 ( 1.300 -0.861 -1.639) 2.263 1.335 ( -0.511 1.302 -0.588) 1.517 1.408 ( -0.058 -3.838 -0.306) 3.851 1.750 ( 0.389 1.413 1.534) 2.121 1.909 ( 0.239 -5.074 -1.483) 5.292 1.945 ( -0.400 -5.177 1.111) 5.310 2.905 ( 0.040 3.015 0.045) 3.016 3.406 ( -0.729 3.883 -2.353) 4.599 3.502 ( 1.238 2.072 3.028) 3.872 3.570 ( -0.376 0.868 0.452) 1.048 3.760 ( -0.238 -3.736 -1.340) 3.976 3.968 ( 0.040 -0.238 -0.120) 0.270 4.274 ( 0.031 1.213 0.297) 1.249 7.637 ( -0.004 0.726 -0.011) 0.726 8.768 ( 0.891 7.017 -3.438) 7.865 8.865 ( -1.115 0.278 3.968) 4.131 9.208 ( 0.168 -4.902 0.070) 4.905 9.498 ( 0.110 -2.914 -0.638) 2.985 10.142 ( -0.048 5.770 0.015) 5.771 ======================= Grid point 122 (64/86) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 0.485 -0.910 -0.000) 1.031 1.089 ( 0.443 4.492 0.000) 4.514 1.128 ( -1.723 0.290 -0.000) 1.747 1.280 ( -2.082 2.059 0.000) 2.928 1.538 ( -1.759 -1.218 -0.000) 2.140 1.817 ( -4.761 5.239 0.000) 7.079 2.073 ( -3.041 -1.185 -0.000) 3.264 2.229 ( -1.969 1.848 0.000) 2.700 2.658 ( 3.010 -3.566 -0.000) 4.667 3.195 ( 2.199 7.107 0.000) 7.439 3.506 ( 2.865 -3.308 -0.000) 4.376 3.603 ( -0.306 1.291 0.000) 1.327 3.786 ( -1.376 -5.401 -0.000) 5.573 4.029 ( -1.409 -1.063 -0.000) 1.765 4.189 ( 2.925 0.370 0.000) 2.949 7.596 ( 0.647 2.691 0.000) 2.767 8.473 ( 2.642 -1.683 -0.000) 3.133 8.893 ( 2.469 0.101 0.000) 2.471 9.376 ( -0.549 2.832 0.000) 2.885 9.595 ( -0.731 1.075 0.000) 1.300 9.912 ( 2.050 1.987 0.000) 2.855 ======================= Grid point 127 (65/86) ======================= q-point: ( 0.19 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -1.352 1.967 0.000) 2.386 1.015 ( -5.663 -2.238 -0.000) 6.089 1.154 ( -2.572 3.063 0.000) 3.999 1.300 ( 0.823 4.170 0.000) 4.250 1.513 ( -1.291 0.811 0.000) 1.524 1.789 ( -1.897 1.914 0.000) 2.695 1.931 ( -6.723 -1.332 -0.000) 6.853 2.201 ( -1.963 -0.892 -0.000) 2.156 2.699 ( 5.548 -2.492 -0.000) 6.082 3.368 ( 1.698 4.665 0.000) 4.964 3.480 ( 1.771 -4.318 -0.000) 4.667 3.621 ( -0.776 -0.796 -0.000) 1.111 3.710 ( 2.318 -1.283 -0.000) 2.649 3.977 ( -1.558 0.223 -0.000) 1.574 4.235 ( 1.356 -0.695 -0.000) 1.523 7.662 ( -0.780 2.898 0.000) 3.001 8.534 ( 5.930 -0.591 0.000) 5.959 8.858 ( 1.014 -7.066 -0.000) 7.139 9.442 ( -4.386 6.394 0.000) 7.754 9.614 ( -1.954 4.359 0.000) 4.777 10.005 ( 4.869 -1.563 -0.000) 5.114 ======================= Grid point 131 (66/86) ======================= q-point: ( 0.19 -0.19 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -2.655 1.690 0.000) 3.148 1.001 ( 1.866 4.123 0.000) 4.525 1.171 ( -2.284 2.463 0.000) 3.359 1.382 ( -0.615 2.526 0.000) 2.600 1.561 ( 1.811 2.881 0.000) 3.403 1.778 ( -7.190 2.173 0.000) 7.511 1.855 ( 1.319 4.308 0.000) 4.506 2.166 ( 0.923 -0.477 -0.000) 1.039 2.722 ( 2.673 -3.830 -0.000) 4.670 3.386 ( -3.671 -1.529 -0.000) 3.977 3.430 ( 2.558 -4.951 -0.000) 5.573 3.570 ( -1.742 1.513 0.000) 2.307 3.805 ( 5.724 0.456 0.000) 5.743 3.985 ( 0.021 1.703 0.000) 1.703 4.206 ( -0.949 -2.469 -0.000) 2.646 7.663 ( -2.793 0.771 0.000) 2.898 8.675 ( 5.780 -3.940 -0.000) 6.996 8.695 ( 0.639 -3.424 -0.000) 3.483 9.400 ( -7.195 2.654 0.000) 7.669 9.706 ( -2.015 6.394 0.000) 6.704 9.980 ( 1.315 -7.019 -0.000) 7.141 ======================= Grid point 134 (67/86) ======================= q-point: ( 0.19 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 0.306 2.006 6.170) 6.495 1.029 ( -4.631 -3.910 3.288) 6.896 1.168 ( 1.758 -1.852 0.565) 2.615 1.362 ( -0.311 2.317 1.560) 2.810 1.518 ( 0.993 -1.085 0.513) 1.558 1.856 ( -3.358 -1.402 3.670) 5.168 2.024 ( -3.181 -0.578 -4.670) 5.680 2.207 ( 1.962 -2.837 0.351) 3.468 2.516 ( 5.784 -4.600 -3.716) 8.271 3.232 ( 2.589 -3.004 3.857) 5.532 3.512 ( -0.992 5.018 0.044) 5.116 3.624 ( -1.572 -1.004 -0.399) 1.907 3.725 ( 0.597 -0.031 -5.056) 5.091 4.010 ( -0.698 -0.349 1.296) 1.513 4.199 ( 1.068 0.516 -0.814) 1.439 7.796 ( -3.509 7.240 1.757) 8.236 8.426 ( 3.962 -0.924 -1.187) 4.238 8.682 ( 1.446 -7.806 -0.763) 7.976 9.616 ( -2.070 7.592 3.060) 8.443 9.716 ( -2.373 3.909 3.220) 5.592 9.917 ( 1.121 -0.493 1.837) 2.208 ======================= Grid point 135 (68/86) ======================= q-point: ( 0.19 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 0.034 0.522 0.000) 0.523 1.111 ( -4.299 -0.509 -0.000) 4.329 1.132 ( 1.984 1.486 0.000) 2.479 1.350 ( -1.956 -2.956 -0.000) 3.544 1.600 ( -1.469 1.361 0.000) 2.003 1.792 ( -5.280 6.311 0.000) 8.228 1.952 ( -0.392 4.735 0.000) 4.752 2.244 ( 2.828 3.050 0.000) 4.160 2.674 ( 1.033 -3.302 -0.000) 3.459 3.218 ( -6.116 -3.306 -0.000) 6.952 3.423 ( 3.185 -0.622 0.000) 3.245 3.591 ( -0.451 1.589 0.000) 1.652 3.914 ( 6.370 -2.447 -0.000) 6.824 4.037 ( 0.722 2.004 0.000) 2.130 4.117 ( -2.057 -1.959 -0.000) 2.841 7.599 ( -2.645 -0.713 -0.000) 2.740 8.531 ( 0.216 -5.537 -0.000) 5.542 8.818 ( 2.245 1.252 0.000) 2.571 9.328 ( -2.809 1.792 0.000) 3.332 9.698 ( -3.161 -2.533 -0.000) 4.050 9.877 ( -0.820 -0.944 -0.000) 1.251 ======================= Grid point 138 (69/86) ======================= q-point: ( 0.19 0.56 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -1.565 -0.037 6.079) 6.277 1.032 ( 3.272 3.884 2.056) 5.478 1.175 ( 1.854 -1.584 0.580) 2.507 1.400 ( -0.403 0.584 2.960) 3.044 1.514 ( 1.453 -1.007 2.600) 3.144 1.853 ( 0.591 4.046 3.384) 5.308 2.010 ( 0.792 2.259 -4.269) 4.894 2.172 ( 0.745 -2.323 -3.376) 4.165 2.544 ( 5.914 -5.212 -2.274) 8.204 3.221 ( 2.184 -2.471 3.905) 5.112 3.498 ( -4.991 0.788 -1.061) 5.163 3.639 ( 0.272 2.013 -0.292) 2.052 3.734 ( 1.533 -0.927 -3.795) 4.196 4.008 ( 0.384 0.584 1.537) 1.688 4.195 ( -0.974 -0.963 -1.317) 1.900 7.793 ( -7.217 3.404 1.745) 8.169 8.492 ( 2.516 -5.210 -0.661) 5.823 8.612 ( 5.677 -0.035 -1.249) 5.812 9.591 ( -8.141 2.447 2.409) 8.835 9.791 ( -1.353 3.191 4.511) 5.689 9.876 ( -0.913 -2.382 1.191) 2.815 ======================= Grid point 139 (70/86) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( -0.433 0.416 0.000) 0.601 1.090 ( -5.361 -0.705 -0.000) 5.407 1.148 ( 1.078 -0.197 0.000) 1.096 1.306 ( -2.949 -1.219 -0.000) 3.190 1.588 ( 1.034 -2.237 -0.000) 2.465 1.872 ( -7.885 0.384 -0.000) 7.895 2.047 ( 0.445 4.298 0.000) 4.321 2.272 ( 1.527 -0.940 -0.000) 1.793 2.631 ( 3.509 -0.526 0.000) 3.548 3.177 ( -7.259 -0.549 -0.000) 7.279 3.443 ( 4.236 2.531 0.000) 4.934 3.608 ( -0.861 0.130 -0.000) 0.871 3.844 ( 5.930 -3.810 -0.000) 7.049 4.049 ( -0.102 -0.590 -0.000) 0.599 4.128 ( -0.569 2.591 0.000) 2.653 7.590 ( -3.114 -0.073 -0.000) 3.114 8.458 ( 1.264 -1.379 -0.000) 1.871 8.849 ( 0.628 1.811 0.000) 1.917 9.363 ( -2.828 1.479 0.000) 3.191 9.622 ( -1.714 -2.866 -0.000) 3.339 9.894 ( -1.828 0.866 0.000) 2.023 ======================= Grid point 141 (71/86) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 0.000 0.000 11.359) 11.359 0.753 ( 0.000 0.000 11.359) 11.359 1.026 ( 0.000 0.000 12.681) 12.681 1.324 ( 0.000 0.000 4.463) 4.463 1.324 ( 0.000 0.000 4.463) 4.463 1.568 ( 0.000 0.000 6.690) 6.690 2.178 ( -0.000 -0.000 -6.284) 6.284 2.178 ( -0.000 -0.000 -6.284) 6.284 2.457 ( -0.000 -0.000 -7.640) 7.640 3.160 ( 0.000 0.000 3.565) 3.565 3.635 ( -0.000 -0.000 -0.663) 0.663 3.635 ( -0.000 -0.000 -0.663) 0.663 3.848 ( -0.000 -0.000 -1.297) 1.297 3.920 ( -0.000 -0.000 -3.322) 3.322 4.286 ( -0.000 -0.000 -1.221) 1.221 8.175 ( 0.000 0.000 0.351) 0.351 8.400 ( -0.000 -0.000 -2.273) 2.273 8.400 ( -0.000 -0.000 -2.273) 2.273 9.644 ( 0.000 0.000 9.367) 9.367 9.644 ( 0.000 0.000 9.367) 9.367 9.958 ( -0.000 -0.000 -1.440) 1.440 ======================= Grid point 142 (72/86) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -1.104 0.328 7.145) 7.237 1.081 ( 4.241 0.254 0.080) 4.250 1.146 ( 3.017 -0.416 -0.287) 3.059 1.388 ( -1.693 -1.650 4.608) 5.179 1.502 ( 1.452 0.203 0.228) 1.484 1.909 ( 2.292 -0.485 5.150) 5.658 2.070 ( 1.051 1.506 -0.895) 2.043 2.130 ( 4.278 1.243 -3.640) 5.753 2.469 ( 4.869 -1.352 -3.917) 6.394 3.201 ( 1.607 0.376 3.130) 3.538 3.513 ( -5.400 0.613 -0.337) 5.445 3.653 ( 0.834 -0.778 -0.044) 1.141 3.722 ( 0.596 -0.191 -5.380) 5.417 4.015 ( 1.183 0.124 2.110) 2.422 4.186 ( -1.768 0.097 -1.394) 2.253 7.835 ( -9.135 0.177 1.871) 9.326 8.404 ( 1.621 -2.054 -1.121) 2.846 8.643 ( 7.688 2.133 -1.061) 8.049 9.624 ( -8.353 0.741 3.421) 9.057 9.775 ( -4.634 -2.884 1.980) 5.807 9.888 ( 0.381 1.838 3.217) 3.724 ======================= Grid point 157 (73/86) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -0.000 0.000 -0.000) 0.000 0.992 ( 0.000 0.000 0.000) 0.000 1.041 ( -0.000 0.000 0.000) 0.000 1.352 ( -0.000 0.000 0.000) 0.000 1.366 ( -0.000 0.000 0.000) 0.000 1.804 ( 0.000 0.000 0.000) 0.000 1.816 ( -0.000 -0.000 0.000) 0.000 1.887 ( -0.000 -0.000 -0.000) 0.000 2.935 ( -0.000 0.000 0.000) 0.000 3.446 ( -0.000 0.000 0.000) 0.000 3.512 ( -0.000 0.000 -0.000) 0.000 3.629 ( -0.000 -0.000 0.000) 0.000 3.679 ( 0.000 0.000 0.000) 0.000 3.969 ( -0.000 0.000 0.000) 0.000 4.286 ( -0.000 0.000 0.000) 0.000 7.645 ( -0.000 0.000 0.000) 0.000 8.852 ( -0.000 0.000 -0.000) 0.000 8.875 ( -0.000 0.000 0.000) 0.000 9.138 ( -0.000 0.000 0.000) 0.000 9.468 ( -0.000 0.000 0.000) 0.000 10.204 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 162 (74/86) ======================= q-point: ( 0.25 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -0.655 2.116 0.000) 2.215 1.096 ( -2.084 -1.301 -0.000) 2.457 1.180 ( 0.550 1.807 0.000) 1.888 1.323 ( -3.312 2.484 0.000) 4.140 1.511 ( 0.457 -0.973 -0.000) 1.075 1.882 ( -6.066 1.457 -0.000) 6.238 2.032 ( -2.960 -2.884 -0.000) 4.133 2.249 ( -1.588 -0.322 -0.000) 1.621 2.574 ( 5.527 -4.536 -0.000) 7.150 3.325 ( 2.319 3.215 0.000) 3.964 3.441 ( 2.137 -0.964 -0.000) 2.344 3.632 ( -0.399 1.112 0.000) 1.181 3.688 ( -0.515 -3.686 -0.000) 3.722 4.016 ( -1.965 0.022 -0.000) 1.965 4.193 ( 2.544 -0.059 0.000) 2.544 7.680 ( -0.880 5.493 0.000) 5.563 8.440 ( 2.948 -1.534 -0.000) 3.323 8.826 ( 2.049 -6.039 -0.000) 6.378 9.492 ( -0.671 7.598 0.000) 7.628 9.647 ( -1.256 4.099 0.000) 4.287 9.940 ( 1.372 0.689 0.000) 1.535 ======================= Grid point 166 (75/86) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( -0.638 0.386 0.000) 0.746 1.015 ( -3.486 2.081 0.000) 4.059 1.203 ( -0.694 1.167 0.000) 1.358 1.380 ( 1.042 3.409 0.000) 3.564 1.538 ( 0.403 1.491 0.000) 1.544 1.830 ( -0.514 2.585 0.000) 2.635 1.906 ( -4.324 -0.402 -0.000) 4.343 2.169 ( -1.472 -2.175 -0.000) 2.626 2.630 ( 6.409 -4.337 -0.000) 7.739 3.360 ( 4.084 -5.153 -0.000) 6.576 3.458 ( -3.381 2.146 0.000) 4.005 3.601 ( -1.006 0.131 -0.000) 1.014 3.709 ( 3.357 0.037 0.000) 3.357 3.998 ( -1.231 1.573 0.000) 1.998 4.210 ( 0.570 -1.623 -0.000) 1.720 7.732 ( -3.956 3.873 0.000) 5.536 8.530 ( 6.898 -0.029 0.000) 6.898 8.696 ( 0.435 -8.006 -0.000) 8.018 9.548 ( -6.717 4.040 0.000) 7.838 9.735 ( -0.892 6.815 0.000) 6.873 9.952 ( 1.089 -3.400 -0.000) 3.570 ======================= Grid point 171 (76/86) ======================= q-point: ( 0.25 -0.25 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( -2.663 0.978 0.000) 2.837 1.073 ( 2.651 2.968 0.000) 3.980 1.185 ( -1.793 -0.871 -0.000) 1.993 1.394 ( -2.370 -0.824 -0.000) 2.509 1.583 ( 2.428 -0.831 -0.000) 2.567 1.884 ( -3.852 7.962 0.000) 8.845 1.957 ( 0.700 4.196 0.000) 4.254 2.170 ( 4.003 0.988 0.000) 4.123 2.630 ( 3.524 -4.996 -0.000) 6.113 3.330 ( -0.476 -3.278 -0.000) 3.312 3.375 ( -2.586 -0.211 -0.000) 2.594 3.608 ( -1.109 1.678 0.000) 2.011 3.787 ( 5.665 -2.051 -0.000) 6.025 4.026 ( 0.198 1.970 0.000) 1.980 4.156 ( -1.537 -1.998 -0.000) 2.521 7.680 ( -5.312 0.848 -0.000) 5.379 8.520 ( 0.951 -6.675 -0.000) 6.743 8.727 ( 6.017 2.342 0.000) 6.457 9.444 ( -7.804 1.925 0.000) 8.038 9.772 ( -3.982 -2.562 -0.000) 4.735 9.885 ( -0.069 0.459 0.000) 0.465 ======================= Grid point 174 (77/86) ======================= q-point: ( 0.25 0.50 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 0.415 -1.398 3.022) 3.355 0.991 ( 1.170 -0.417 6.188) 6.312 1.124 ( 2.037 -1.804 -0.100) 2.723 1.409 ( -0.818 2.093 3.826) 4.437 1.489 ( 1.110 -1.449 5.079) 5.397 1.848 ( -0.293 0.722 5.810) 5.862 2.012 ( -1.244 -0.315 -5.346) 5.497 2.132 ( 3.512 -4.058 -2.115) 5.768 2.421 ( 5.215 -4.253 -4.623) 8.165 3.193 ( 0.618 -0.829 1.643) 1.942 3.581 ( -2.857 1.339 -0.677) 3.228 3.623 ( 0.756 1.103 -0.149) 1.346 3.721 ( 0.104 -0.248 -5.150) 5.157 4.000 ( 0.424 -0.529 3.113) 3.186 4.212 ( -0.687 0.671 -2.094) 2.303 7.948 ( -7.240 6.944 1.612) 10.161 8.413 ( 4.307 -0.681 -1.172) 4.515 8.527 ( 2.958 -6.443 -1.531) 7.253 9.739 ( -5.668 3.581 3.270) 7.460 9.792 ( 0.210 3.726 6.044) 7.103 9.904 ( -0.969 -0.692 1.229) 1.711 ======================= Grid point 175 (78/86) ======================= q-point: ( 0.31 -0.31 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -2.741 0.160 -0.000) 2.745 1.115 ( 1.548 0.546 0.000) 1.641 1.163 ( -0.904 -0.155 -0.000) 0.917 1.373 ( -3.646 -1.239 -0.000) 3.851 1.538 ( 3.142 -2.836 -0.000) 4.233 1.977 ( -2.007 -2.080 -0.000) 2.891 2.032 ( 0.652 3.803 0.000) 3.859 2.217 ( 3.918 3.662 0.000) 5.363 2.542 ( 5.179 -2.598 -0.000) 5.794 3.296 ( -0.470 0.061 -0.000) 0.474 3.395 ( -2.951 1.944 0.000) 3.534 3.631 ( -1.256 0.587 0.000) 1.386 3.731 ( 4.774 -3.053 -0.000) 5.667 4.045 ( 0.208 -0.481 -0.000) 0.524 4.147 ( -0.955 1.382 0.000) 1.679 7.690 ( -6.639 0.016 -0.000) 6.639 8.428 ( 1.678 -2.013 -0.000) 2.621 8.778 ( 5.854 2.536 0.000) 6.380 9.480 ( -7.998 1.454 -0.000) 8.129 9.689 ( -4.690 -3.381 -0.000) 5.782 9.922 ( -0.874 1.268 0.000) 1.540 ======================= Grid point 178 (79/86) ======================= q-point: ( 0.31 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 1.126 0.434 5.177) 5.316 0.971 ( 5.681 -0.381 2.156) 6.088 1.108 ( 0.472 -0.043 -0.428) 0.638 1.429 ( -2.168 -0.474 6.233) 6.617 1.473 ( 1.340 0.164 4.934) 5.115 1.859 ( 2.174 -0.292 9.717) 9.962 2.039 ( 1.111 2.660 -3.059) 4.203 2.062 ( 2.524 -1.818 -6.325) 7.049 2.368 ( 4.502 -0.310 -5.359) 7.006 3.188 ( -0.098 0.055 0.513) 0.525 3.596 ( -2.635 0.575 -0.405) 2.728 3.631 ( 0.902 -0.713 -0.496) 1.252 3.720 ( -0.038 0.085 -5.411) 5.412 3.994 ( 0.766 0.035 3.971) 4.044 4.220 ( -1.460 0.000 -2.595) 2.977 8.036 ( -9.954 0.192 1.233) 10.032 8.373 ( 1.264 -1.447 -1.371) 2.361 8.481 ( 8.014 1.298 -1.584) 8.271 9.771 ( -5.416 0.491 5.511) 7.743 9.832 ( -0.351 -1.339 5.488) 5.660 9.901 ( -2.054 0.796 0.562) 2.273 ======================= Grid point 201 (80/86) ======================= q-point: (-0.69 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( -1.601 -0.708 -0.000) 1.750 1.067 ( -1.152 -0.582 -0.000) 1.291 1.181 ( 2.858 -1.723 -0.000) 3.338 1.390 ( -2.966 3.920 0.000) 4.916 1.515 ( 1.919 1.628 0.000) 2.517 1.891 ( -4.608 -0.180 -0.000) 4.611 1.968 ( -2.430 -2.803 -0.000) 3.710 2.209 ( -1.115 -3.568 -0.000) 3.739 2.475 ( 7.622 -5.150 -0.000) 9.199 3.279 ( 3.404 -4.259 -0.000) 5.452 3.512 ( -1.389 4.658 0.000) 4.860 3.618 ( -1.213 -1.245 -0.000) 1.738 3.667 ( 1.047 0.309 0.000) 1.091 4.028 ( -1.397 0.903 0.000) 1.663 4.187 ( 1.479 -0.459 -0.000) 1.548 7.814 ( -3.621 7.362 0.000) 8.204 8.414 ( 3.983 -0.940 0.000) 4.092 8.674 ( 1.691 -8.304 -0.000) 8.475 9.649 ( -2.677 7.210 0.000) 7.691 9.753 ( -1.330 5.844 0.000) 5.993 9.941 ( 0.142 -0.496 -0.000) 0.516 ======================= Grid point 206 (81/86) ======================= q-point: ( 0.31 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 1.214 2.086 0.000) 2.414 1.042 ( -1.039 0.407 0.000) 1.116 1.187 ( 1.691 -2.390 -0.000) 2.928 1.432 ( -0.954 1.786 0.000) 2.025 1.549 ( -0.126 -1.239 -0.000) 1.245 1.922 ( 2.117 4.872 0.000) 5.312 1.934 ( -0.741 4.934 0.000) 4.989 2.113 ( 0.926 -3.302 -0.000) 3.430 2.525 ( 6.768 -5.732 -0.000) 8.869 3.268 ( 3.538 -3.284 -0.000) 4.827 3.487 ( -5.321 1.079 -0.000) 5.430 3.628 ( -0.581 1.753 0.000) 1.847 3.696 ( 3.123 -1.387 -0.000) 3.417 4.030 ( -0.618 1.367 0.000) 1.501 4.176 ( -0.453 -1.431 -0.000) 1.501 7.811 ( -7.316 3.508 0.000) 8.114 8.484 ( 2.865 -5.481 -0.000) 6.185 8.599 ( 5.786 -0.004 0.000) 5.786 9.617 ( -8.545 2.825 0.000) 9.000 9.849 ( -2.797 1.680 0.000) 3.263 9.886 ( -0.557 -0.726 -0.000) 0.915 ======================= Grid point 211 (82/86) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -1.255 -0.568 -0.000) 1.377 1.062 ( 3.712 1.826 0.000) 4.137 1.142 ( 2.581 -0.714 -0.000) 2.678 1.456 ( -4.214 -0.468 -0.000) 4.240 1.495 ( 0.236 -2.222 -0.000) 2.234 1.953 ( 2.647 -0.501 0.000) 2.694 2.031 ( 1.030 -3.663 -0.000) 3.805 2.125 ( 4.189 8.998 0.000) 9.926 2.423 ( 6.350 -3.054 -0.000) 7.046 3.238 ( 3.383 0.371 0.000) 3.403 3.510 ( -5.469 1.059 -0.000) 5.570 3.652 ( -0.322 0.316 0.000) 0.451 3.658 ( 1.980 -1.837 -0.000) 2.701 4.045 ( -0.219 -0.110 -0.000) 0.245 4.164 ( -0.743 0.400 0.000) 0.844 7.854 ( -9.130 0.180 -0.000) 9.132 8.392 ( 1.828 -2.155 -0.000) 2.827 8.632 ( 8.042 2.224 0.000) 8.343 9.660 ( -8.999 1.125 -0.000) 9.069 9.798 ( -5.424 -2.903 -0.000) 6.152 9.930 ( 0.030 1.473 0.000) 1.473 ======================= Grid point 215 (83/86) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 0.000 0.000 3.386) 3.386 0.902 ( 0.000 0.000 3.386) 3.386 1.107 ( -0.000 -0.000 -1.340) 1.340 1.457 ( 0.000 0.000 7.069) 7.069 1.457 ( 0.000 0.000 7.069) 7.069 1.835 ( 0.000 0.000 14.381) 14.381 2.032 ( -0.000 -0.000 -6.794) 6.794 2.032 ( -0.000 -0.000 -6.794) 6.794 2.315 ( -0.000 -0.000 -5.510) 5.510 3.191 ( -0.000 -0.000 -0.685) 0.685 3.622 ( -0.000 -0.000 -0.502) 0.502 3.622 ( -0.000 -0.000 -0.502) 0.502 3.720 ( -0.000 -0.000 -5.476) 5.476 3.986 ( 0.000 0.000 4.802) 4.802 4.237 ( -0.000 -0.000 -3.180) 3.180 8.181 ( 0.000 0.000 0.133) 0.133 8.359 ( -0.000 -0.000 -1.418) 1.418 8.359 ( -0.000 -0.000 -1.418) 1.418 9.828 ( 0.000 0.000 6.990) 6.990 9.828 ( 0.000 0.000 6.990) 6.990 9.930 ( -0.000 -0.000 -1.125) 1.125 ======================= Grid point 244 (84/86) ======================= q-point: ( 0.38 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 0.746 -0.879 -0.000) 1.152 1.045 ( 1.955 -2.525 -0.000) 3.193 1.126 ( 3.119 -2.692 -0.000) 4.120 1.467 ( -3.003 3.286 0.000) 4.452 1.555 ( 0.726 1.045 0.000) 1.273 1.906 ( -0.809 2.326 0.000) 2.463 1.935 ( -0.437 -0.093 -0.000) 0.446 2.116 ( -0.027 -5.021 -0.000) 5.021 2.370 ( 7.371 -4.863 -0.000) 8.831 3.208 ( 2.134 -2.358 -0.000) 3.181 3.573 ( -2.961 1.278 0.000) 3.225 3.622 ( 0.905 1.235 0.000) 1.531 3.664 ( 0.272 -0.464 -0.000) 0.538 4.045 ( -0.669 0.696 0.000) 0.965 4.179 ( 0.068 -0.242 -0.000) 0.252 7.963 ( -6.974 6.665 0.000) 9.647 8.401 ( 4.478 -0.708 0.000) 4.533 8.511 ( 3.074 -6.675 -0.000) 7.349 9.770 ( -5.899 4.445 0.000) 7.386 9.863 ( 0.051 4.413 0.000) 4.413 9.923 ( -1.590 -1.244 -0.000) 2.019 ======================= Grid point 249 (85/86) ======================= q-point: ( 0.44 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 3.839 0.027 0.000) 3.840 0.982 ( 3.773 0.135 0.000) 3.776 1.097 ( 1.429 -0.104 0.000) 1.433 1.520 ( -2.591 1.714 0.000) 3.107 1.535 ( -2.170 -2.308 -0.000) 3.168 1.918 ( -0.061 -0.262 -0.000) 0.269 1.975 ( 3.073 -1.433 -0.000) 3.391 2.067 ( 2.447 3.321 0.000) 4.125 2.298 ( 5.163 -1.153 0.000) 5.290 3.185 ( 1.641 0.058 0.000) 1.642 3.592 ( -2.490 0.761 0.000) 2.604 3.625 ( 0.876 -1.019 -0.000) 1.344 3.662 ( -0.125 0.188 0.000) 0.226 4.053 ( -0.420 -0.003 -0.000) 0.420 4.177 ( -0.556 0.042 -0.000) 0.558 8.047 ( -9.306 0.204 -0.000) 9.308 8.358 ( 1.324 -1.453 -0.000) 1.966 8.464 ( 8.104 1.287 0.000) 8.205 9.823 ( -6.526 0.699 -0.000) 6.563 9.887 ( -2.756 -2.204 -0.000) 3.529 9.925 ( 0.230 1.458 0.000) 1.476 ======================= Grid point 287 (86/86) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 1.082 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 3.169 ( 0.000 0.000 0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 3.663 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 4.184 ( 0.000 0.000 0.000) 0.000 8.182 ( 0.000 0.000 0.000) 0.000 8.343 ( 0.000 0.000 0.000) 0.000 8.343 ( 0.000 0.000 0.000) 0.000 9.907 ( 0.000 0.000 0.000) 0.000 9.907 ( 0.000 0.000 0.000) 0.000 9.917 ( 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 3/10752 10.0 118.257 118.257 96.618 0.000 0.000 0.000 3/10752 20.0 33.348 33.348 29.838 0.000 0.000 0.000 3/10752 30.0 18.581 18.581 16.779 0.000 0.000 0.000 3/10752 40.0 12.730 12.730 11.511 0.000 0.000 0.000 3/10752 50.0 9.668 9.668 8.739 0.000 0.000 0.000 3/10752 60.0 7.811 7.811 7.052 0.000 0.000 0.000 3/10752 70.0 6.572 6.572 5.922 0.000 0.000 0.000 3/10752 80.0 5.685 5.685 5.112 0.000 0.000 0.000 3/10752 90.0 5.019 5.019 4.501 0.000 0.000 0.000 3/10752 100.0 4.500 4.500 4.024 0.000 0.000 0.000 3/10752 110.0 4.082 4.082 3.641 0.000 0.000 0.000 3/10752 120.0 3.738 3.738 3.325 0.000 0.000 0.000 3/10752 130.0 3.449 3.449 3.061 0.000 0.000 0.000 3/10752 140.0 3.203 3.203 2.837 0.000 0.000 0.000 3/10752 150.0 2.991 2.991 2.644 0.000 0.000 0.000 3/10752 160.0 2.806 2.806 2.476 0.000 0.000 0.000 3/10752 170.0 2.643 2.643 2.329 0.000 0.000 0.000 3/10752 180.0 2.498 2.498 2.198 0.000 0.000 0.000 3/10752 190.0 2.368 2.368 2.081 0.000 0.000 0.000 3/10752 200.0 2.252 2.252 1.977 0.000 0.000 0.000 3/10752 210.0 2.146 2.146 1.882 0.000 0.000 0.000 3/10752 220.0 2.050 2.050 1.796 0.000 0.000 0.000 3/10752 230.0 1.963 1.963 1.718 0.000 0.000 0.000 3/10752 240.0 1.882 1.882 1.647 0.000 0.000 0.000 3/10752 250.0 1.808 1.808 1.581 0.000 0.000 0.000 3/10752 260.0 1.740 1.740 1.520 0.000 0.000 0.000 3/10752 270.0 1.676 1.676 1.464 0.000 0.000 0.000 3/10752 280.0 1.617 1.617 1.412 0.000 0.000 0.000 3/10752 290.0 1.562 1.562 1.363 0.000 0.000 0.000 3/10752 300.0 1.511 1.511 1.318 0.000 0.000 0.000 3/10752 310.0 1.463 1.463 1.276 0.000 0.000 0.000 3/10752 320.0 1.418 1.418 1.236 0.000 0.000 0.000 3/10752 330.0 1.376 1.376 1.199 0.000 0.000 0.000 3/10752 340.0 1.336 1.336 1.164 0.000 0.000 0.000 3/10752 350.0 1.298 1.298 1.130 0.000 0.000 0.000 3/10752 360.0 1.263 1.263 1.099 0.000 0.000 0.000 3/10752 370.0 1.229 1.229 1.070 0.000 0.000 0.000 3/10752 380.0 1.197 1.197 1.042 0.000 0.000 0.000 3/10752 390.0 1.167 1.167 1.015 0.000 0.000 0.000 3/10752 400.0 1.138 1.138 0.990 0.000 0.000 0.000 3/10752 410.0 1.111 1.111 0.966 0.000 0.000 0.000 3/10752 420.0 1.084 1.084 0.943 0.000 0.000 0.000 3/10752 430.0 1.059 1.059 0.921 0.000 0.000 0.000 3/10752 440.0 1.036 1.036 0.901 0.000 0.000 0.000 3/10752 450.0 1.013 1.013 0.881 0.000 0.000 0.000 3/10752 460.0 0.991 0.991 0.862 0.000 0.000 0.000 3/10752 470.0 0.970 0.970 0.843 0.000 0.000 0.000 3/10752 480.0 0.950 0.950 0.826 0.000 0.000 0.000 3/10752 490.0 0.931 0.931 0.809 0.000 0.000 0.000 3/10752 500.0 0.913 0.913 0.793 0.000 0.000 0.000 3/10752 510.0 0.895 0.895 0.778 0.000 0.000 0.000 3/10752 520.0 0.878 0.878 0.763 0.000 0.000 0.000 3/10752 530.0 0.862 0.862 0.748 0.000 0.000 0.000 3/10752 540.0 0.846 0.846 0.735 0.000 0.000 0.000 3/10752 550.0 0.830 0.830 0.721 0.000 0.000 0.000 3/10752 560.0 0.816 0.816 0.709 0.000 0.000 0.000 3/10752 570.0 0.802 0.802 0.696 0.000 0.000 0.000 3/10752 580.0 0.788 0.788 0.684 0.000 0.000 0.000 3/10752 590.0 0.775 0.775 0.673 0.000 0.000 0.000 3/10752 600.0 0.762 0.762 0.662 0.000 0.000 0.000 3/10752 610.0 0.749 0.749 0.651 0.000 0.000 0.000 3/10752 620.0 0.738 0.738 0.640 0.000 0.000 0.000 3/10752 630.0 0.726 0.726 0.630 0.000 0.000 0.000 3/10752 640.0 0.715 0.715 0.621 0.000 0.000 0.000 3/10752 650.0 0.704 0.704 0.611 0.000 0.000 0.000 3/10752 660.0 0.693 0.693 0.602 0.000 0.000 0.000 3/10752 670.0 0.683 0.683 0.593 0.000 0.000 0.000 3/10752 680.0 0.673 0.673 0.584 0.000 0.000 0.000 3/10752 690.0 0.663 0.663 0.576 0.000 0.000 0.000 3/10752 700.0 0.654 0.654 0.568 0.000 0.000 0.000 3/10752 710.0 0.645 0.645 0.560 0.000 0.000 0.000 3/10752 720.0 0.636 0.636 0.552 0.000 0.000 0.000 3/10752 730.0 0.627 0.627 0.545 0.000 0.000 0.000 3/10752 740.0 0.619 0.619 0.537 0.000 0.000 0.000 3/10752 750.0 0.611 0.611 0.530 0.000 0.000 0.000 3/10752 760.0 0.603 0.603 0.523 0.000 0.000 0.000 3/10752 770.0 0.595 0.595 0.516 0.000 0.000 0.000 3/10752 780.0 0.587 0.587 0.510 0.000 0.000 0.000 3/10752 790.0 0.580 0.580 0.503 0.000 0.000 0.000 3/10752 800.0 0.573 0.573 0.497 0.000 0.000 0.000 3/10752 810.0 0.566 0.566 0.491 0.000 0.000 0.000 3/10752 820.0 0.559 0.559 0.485 0.000 0.000 0.000 3/10752 830.0 0.552 0.552 0.479 0.000 0.000 0.000 3/10752 840.0 0.546 0.546 0.474 0.000 0.000 0.000 3/10752 850.0 0.539 0.539 0.468 0.000 0.000 0.000 3/10752 860.0 0.533 0.533 0.463 0.000 0.000 0.000 3/10752 870.0 0.527 0.527 0.457 0.000 0.000 0.000 3/10752 880.0 0.521 0.521 0.452 0.000 0.000 0.000 3/10752 890.0 0.515 0.515 0.447 0.000 0.000 0.000 3/10752 900.0 0.509 0.509 0.442 0.000 0.000 0.000 3/10752 910.0 0.504 0.504 0.437 0.000 0.000 0.000 3/10752 920.0 0.498 0.498 0.433 0.000 0.000 0.000 3/10752 930.0 0.493 0.493 0.428 0.000 0.000 0.000 3/10752 940.0 0.488 0.488 0.423 0.000 0.000 0.000 3/10752 950.0 0.483 0.483 0.419 0.000 0.000 0.000 3/10752 960.0 0.478 0.478 0.415 0.000 0.000 0.000 3/10752 970.0 0.473 0.473 0.410 0.000 0.000 0.000 3/10752 980.0 0.468 0.468 0.406 0.000 0.000 0.000 3/10752 990.0 0.463 0.463 0.402 0.000 0.000 0.000 3/10752 1000.0 0.459 0.459 0.398 0.000 0.000 0.000 3/10752 Thermal conductivity related properties were written into "kappa-m4816.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:37:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|