----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:36:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 -3.070023370000000 3.070023370000000 5.883624290000000 b 3.070023370000000 -3.070023370000000 5.883624290000000 c 3.070023370000000 3.070023370000000 -5.883624290000000 Atomic positions (fractional): *1 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 *2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 *3 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 *4 Te 0.41658948608703 0.89018818905991 0.02816667103690 127.600 5 Te 0.10981181094009 0.13797848197700 0.52640129702712 127.600 6 Te 0.61157718494988 0.58341051391297 0.47359870297288 127.600 7 Te 0.86202151802300 0.38842281505012 0.97183332896310 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.140046740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.140046740000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.767248580000000 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 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 3 6 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 3 *7 Te 0.75088268700489 0.27728398403201 0.13930550205502 127.600 > 4 8 Te 0.77728398403201 0.74911731299511 0.36069449794498 127.600 > 5 9 Te 0.22271601596799 0.25088268700489 0.36069449794498 127.600 > 6 10 Te 0.24911731299511 0.72271601596799 0.13930550205502 127.600 > 7 11 Te 0.25088268700489 0.77728398403201 0.63930550205502 127.600 > 4 12 Te 0.27728398403201 0.24911731299511 0.86069449794498 127.600 > 5 13 Te 0.72271601596799 0.75088268700489 0.86069449794498 127.600 > 6 14 Te 0.74911731299511 0.22271601596799 0.63930550205502 127.600 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.280093480000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.280093480000001 0.000000000000000 c 0.000000000000000 0.000000000000000 23.534497160000001 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 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 3 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 3 35 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 3 36 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 3 37 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 3 38 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 3 39 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 3 40 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 3 41 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 3 42 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 3 43 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 3 44 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 3 45 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 3 46 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 3 47 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 3 48 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 3 *49 Te 0.37544134350245 0.13864199201601 0.06965275102751 127.600 > 4 50 Te 0.87544134350245 0.13864199201601 0.06965275102751 127.600 > 4 51 Te 0.37544134350245 0.63864199201601 0.06965275102751 127.600 > 4 52 Te 0.87544134350245 0.63864199201601 0.06965275102751 127.600 > 4 53 Te 0.37544134350245 0.13864199201601 0.56965275102751 127.600 > 4 54 Te 0.87544134350245 0.13864199201601 0.56965275102751 127.600 > 4 55 Te 0.37544134350245 0.63864199201601 0.56965275102751 127.600 > 4 56 Te 0.87544134350245 0.63864199201601 0.56965275102751 127.600 > 4 57 Te 0.38864199201601 0.37455865649755 0.18034724897249 127.600 > 5 58 Te 0.88864199201601 0.37455865649755 0.18034724897249 127.600 > 5 59 Te 0.38864199201601 0.87455865649755 0.18034724897249 127.600 > 5 60 Te 0.88864199201601 0.87455865649755 0.18034724897249 127.600 > 5 61 Te 0.38864199201601 0.37455865649755 0.68034724897249 127.600 > 5 62 Te 0.88864199201601 0.37455865649755 0.68034724897249 127.600 > 5 63 Te 0.38864199201601 0.87455865649755 0.68034724897249 127.600 > 5 64 Te 0.88864199201601 0.87455865649755 0.68034724897249 127.600 > 5 65 Te 0.11135800798399 0.12544134350245 0.18034724897249 127.600 > 6 66 Te 0.61135800798399 0.12544134350245 0.18034724897249 127.600 > 6 67 Te 0.11135800798399 0.62544134350245 0.18034724897249 127.600 > 6 68 Te 0.61135800798399 0.62544134350245 0.18034724897249 127.600 > 6 69 Te 0.11135800798399 0.12544134350245 0.68034724897249 127.600 > 6 70 Te 0.61135800798399 0.12544134350245 0.68034724897249 127.600 > 6 71 Te 0.11135800798399 0.62544134350245 0.68034724897249 127.600 > 6 72 Te 0.61135800798399 0.62544134350245 0.68034724897249 127.600 > 6 73 Te 0.12455865649755 0.36135800798399 0.06965275102751 127.600 > 7 74 Te 0.62455865649755 0.36135800798399 0.06965275102751 127.600 > 7 75 Te 0.12455865649755 0.86135800798399 0.06965275102751 127.600 > 7 76 Te 0.62455865649755 0.86135800798399 0.06965275102751 127.600 > 7 77 Te 0.12455865649755 0.36135800798399 0.56965275102751 127.600 > 7 78 Te 0.62455865649755 0.36135800798399 0.56965275102751 127.600 > 7 79 Te 0.12455865649755 0.86135800798399 0.56965275102751 127.600 > 7 80 Te 0.62455865649755 0.86135800798399 0.56965275102751 127.600 > 7 81 Te 0.12544134350245 0.38864199201601 0.31965275102751 127.600 > 4 82 Te 0.62544134350245 0.38864199201601 0.31965275102751 127.600 > 4 83 Te 0.12544134350245 0.88864199201601 0.31965275102751 127.600 > 4 84 Te 0.62544134350245 0.88864199201601 0.31965275102751 127.600 > 4 85 Te 0.12544134350245 0.38864199201601 0.81965275102751 127.600 > 4 86 Te 0.62544134350245 0.38864199201601 0.81965275102751 127.600 > 4 87 Te 0.12544134350245 0.88864199201601 0.81965275102751 127.600 > 4 88 Te 0.62544134350245 0.88864199201601 0.81965275102751 127.600 > 4 89 Te 0.13864199201601 0.12455865649755 0.43034724897249 127.600 > 5 90 Te 0.63864199201601 0.12455865649755 0.43034724897249 127.600 > 5 91 Te 0.13864199201601 0.62455865649755 0.43034724897249 127.600 > 5 92 Te 0.63864199201601 0.62455865649755 0.43034724897249 127.600 > 5 93 Te 0.13864199201601 0.12455865649755 0.93034724897249 127.600 > 5 94 Te 0.63864199201601 0.12455865649755 0.93034724897249 127.600 > 5 95 Te 0.13864199201601 0.62455865649755 0.93034724897249 127.600 > 5 96 Te 0.63864199201601 0.62455865649755 0.93034724897249 127.600 > 5 97 Te 0.36135800798399 0.37544134350245 0.43034724897249 127.600 > 6 98 Te 0.86135800798399 0.37544134350245 0.43034724897249 127.600 > 6 99 Te 0.36135800798399 0.87544134350245 0.43034724897249 127.600 > 6 100 Te 0.86135800798399 0.87544134350245 0.43034724897249 127.600 > 6 101 Te 0.36135800798399 0.37544134350245 0.93034724897249 127.600 > 6 102 Te 0.86135800798399 0.37544134350245 0.93034724897249 127.600 > 6 103 Te 0.36135800798399 0.87544134350245 0.93034724897249 127.600 > 6 104 Te 0.86135800798399 0.87544134350245 0.93034724897249 127.600 > 6 105 Te 0.37455865649755 0.11135800798399 0.31965275102751 127.600 > 7 106 Te 0.87455865649755 0.11135800798399 0.31965275102751 127.600 > 7 107 Te 0.37455865649755 0.61135800798399 0.31965275102751 127.600 > 7 108 Te 0.87455865649755 0.61135800798399 0.31965275102751 127.600 > 7 109 Te 0.37455865649755 0.11135800798399 0.81965275102751 127.600 > 7 110 Te 0.87455865649755 0.11135800798399 0.81965275102751 127.600 > 7 111 Te 0.37455865649755 0.61135800798399 0.81965275102751 127.600 > 7 112 Te 0.87455865649755 0.61135800798399 0.81965275102751 127.600 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.7010197 0.0000002 0.0000000 -0.0000002 8.7010197 0.0000000 0.0000000 0.0000000 8.4543857 -------------------------- Born effective charges -------------------------- 1 Al 2.2983130 -0.0687524 0.0000000 0.0687524 2.2983130 0.0000000 0.0000000 0.0000000 2.5605623 2 Al 2.3730413 0.5231888 0.0000000 -0.5231888 2.3730413 0.0000000 0.0000000 0.0000000 2.4692228 3 Cd 2.2582234 -0.2571210 0.0000000 0.2571210 2.2582234 0.0000000 0.0000000 0.0000000 1.9751115 4 Te -1.5816810 0.3732965 0.3380074 0.4719542 -1.8831079 0.4755342 0.4810149 0.4629954 -1.7512241 5 Te -1.8831079 -0.4719542 -0.4755342 -0.3732965 -1.5816810 0.3380074 -0.4629954 0.4810149 -1.7512241 6 Te -1.8831079 -0.4719542 0.4755342 -0.3732965 -1.5816810 -0.3380074 0.4629954 -0.4810149 -1.7512241 7 Te -1.5816810 0.3732965 -0.3380074 0.4719542 -1.8831079 -0.4755342 -0.4810149 -0.4629954 -1.7512241 ---------------------------------------------------------------------------- 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: 1.075 Solver_block: 200 / 240 - Time: 1.019 Solver_block: 240 / 240 - Time: 0.465 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.658 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zy) 0.00000000 (zy) 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:36:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:36:21]------------------------- 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 -3.070023370000000 3.070023370000000 5.883624290000000 b 3.070023370000000 -3.070023370000000 5.883624290000000 c 3.070023370000000 3.070023370000000 -5.883624290000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 3 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 4 Te 0.41658948608703 0.89018818905991 0.02816667103690 127.600 5 Te 0.10981181094009 0.13797848197700 0.52640129702712 127.600 6 Te 0.61157718494988 0.58341051391297 0.47359870297288 127.600 7 Te 0.86202151802300 0.38842281505012 0.97183332896310 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.280093480000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.280093480000001 0.000000000000000 c 0.000000000000000 0.000000000000000 23.534497160000001 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 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 33 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 33 35 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 33 36 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 33 37 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 33 38 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 33 39 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 33 40 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 33 41 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 33 42 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 33 43 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 33 44 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 33 45 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 33 46 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 33 47 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 33 48 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 33 49 Te 0.37544134350245 0.13864199201601 0.06965275102751 127.600 > 49 50 Te 0.87544134350245 0.13864199201601 0.06965275102751 127.600 > 49 51 Te 0.37544134350245 0.63864199201601 0.06965275102751 127.600 > 49 52 Te 0.87544134350245 0.63864199201601 0.06965275102751 127.600 > 49 53 Te 0.37544134350245 0.13864199201601 0.56965275102751 127.600 > 49 54 Te 0.87544134350245 0.13864199201601 0.56965275102751 127.600 > 49 55 Te 0.37544134350245 0.63864199201601 0.56965275102751 127.600 > 49 56 Te 0.87544134350245 0.63864199201601 0.56965275102751 127.600 > 49 57 Te 0.38864199201601 0.37455865649755 0.18034724897249 127.600 > 57 58 Te 0.88864199201601 0.37455865649755 0.18034724897249 127.600 > 57 59 Te 0.38864199201601 0.87455865649755 0.18034724897249 127.600 > 57 60 Te 0.88864199201601 0.87455865649755 0.18034724897249 127.600 > 57 61 Te 0.38864199201601 0.37455865649755 0.68034724897249 127.600 > 57 62 Te 0.88864199201601 0.37455865649755 0.68034724897249 127.600 > 57 63 Te 0.38864199201601 0.87455865649755 0.68034724897249 127.600 > 57 64 Te 0.88864199201601 0.87455865649755 0.68034724897249 127.600 > 57 65 Te 0.11135800798399 0.12544134350245 0.18034724897249 127.600 > 65 66 Te 0.61135800798399 0.12544134350245 0.18034724897249 127.600 > 65 67 Te 0.11135800798399 0.62544134350245 0.18034724897249 127.600 > 65 68 Te 0.61135800798399 0.62544134350245 0.18034724897249 127.600 > 65 69 Te 0.11135800798399 0.12544134350245 0.68034724897249 127.600 > 65 70 Te 0.61135800798399 0.12544134350245 0.68034724897249 127.600 > 65 71 Te 0.11135800798399 0.62544134350245 0.68034724897249 127.600 > 65 72 Te 0.61135800798399 0.62544134350245 0.68034724897249 127.600 > 65 73 Te 0.12455865649755 0.36135800798399 0.06965275102751 127.600 > 73 74 Te 0.62455865649755 0.36135800798399 0.06965275102751 127.600 > 73 75 Te 0.12455865649755 0.86135800798399 0.06965275102751 127.600 > 73 76 Te 0.62455865649755 0.86135800798399 0.06965275102751 127.600 > 73 77 Te 0.12455865649755 0.36135800798399 0.56965275102751 127.600 > 73 78 Te 0.62455865649755 0.36135800798399 0.56965275102751 127.600 > 73 79 Te 0.12455865649755 0.86135800798399 0.56965275102751 127.600 > 73 80 Te 0.62455865649755 0.86135800798399 0.56965275102751 127.600 > 73 81 Te 0.12544134350245 0.38864199201601 0.31965275102751 127.600 > 49 82 Te 0.62544134350245 0.38864199201601 0.31965275102751 127.600 > 49 83 Te 0.12544134350245 0.88864199201601 0.31965275102751 127.600 > 49 84 Te 0.62544134350245 0.88864199201601 0.31965275102751 127.600 > 49 85 Te 0.12544134350245 0.38864199201601 0.81965275102751 127.600 > 49 86 Te 0.62544134350245 0.38864199201601 0.81965275102751 127.600 > 49 87 Te 0.12544134350245 0.88864199201601 0.81965275102751 127.600 > 49 88 Te 0.62544134350245 0.88864199201601 0.81965275102751 127.600 > 49 89 Te 0.13864199201601 0.12455865649755 0.43034724897249 127.600 > 57 90 Te 0.63864199201601 0.12455865649755 0.43034724897249 127.600 > 57 91 Te 0.13864199201601 0.62455865649755 0.43034724897249 127.600 > 57 92 Te 0.63864199201601 0.62455865649755 0.43034724897249 127.600 > 57 93 Te 0.13864199201601 0.12455865649755 0.93034724897249 127.600 > 57 94 Te 0.63864199201601 0.12455865649755 0.93034724897249 127.600 > 57 95 Te 0.13864199201601 0.62455865649755 0.93034724897249 127.600 > 57 96 Te 0.63864199201601 0.62455865649755 0.93034724897249 127.600 > 57 97 Te 0.36135800798399 0.37544134350245 0.43034724897249 127.600 > 65 98 Te 0.86135800798399 0.37544134350245 0.43034724897249 127.600 > 65 99 Te 0.36135800798399 0.87544134350245 0.43034724897249 127.600 > 65 100 Te 0.86135800798399 0.87544134350245 0.43034724897249 127.600 > 65 101 Te 0.36135800798399 0.37544134350245 0.93034724897249 127.600 > 65 102 Te 0.86135800798399 0.37544134350245 0.93034724897249 127.600 > 65 103 Te 0.36135800798399 0.87544134350245 0.93034724897249 127.600 > 65 104 Te 0.86135800798399 0.87544134350245 0.93034724897249 127.600 > 65 105 Te 0.37455865649755 0.11135800798399 0.31965275102751 127.600 > 73 106 Te 0.87455865649755 0.11135800798399 0.31965275102751 127.600 > 73 107 Te 0.37455865649755 0.61135800798399 0.31965275102751 127.600 > 73 108 Te 0.87455865649755 0.61135800798399 0.31965275102751 127.600 > 73 109 Te 0.37455865649755 0.11135800798399 0.81965275102751 127.600 > 73 110 Te 0.87455865649755 0.11135800798399 0.81965275102751 127.600 > 73 111 Te 0.37455865649755 0.61135800798399 0.81965275102751 127.600 > 73 112 Te 0.87455865649755 0.61135800798399 0.81965275102751 127.600 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.7010197 0.0000002 0.0000000 -0.0000002 8.7010197 0.0000000 0.0000000 0.0000000 8.4543857 -------------------------- Born effective charges -------------------------- 1 Al 2.2983130 -0.0687524 0.0000000 0.0687524 2.2983130 0.0000000 0.0000000 0.0000000 2.5605623 2 Al 2.3730413 0.5231888 0.0000000 -0.5231888 2.3730413 0.0000000 0.0000000 0.0000000 2.4692228 3 Cd 2.2582234 -0.2571210 0.0000000 0.2571210 2.2582234 0.0000000 0.0000000 0.0000000 1.9751115 4 Te -1.5816810 0.3732965 0.3380074 0.4719542 -1.8831079 0.4755342 0.4810149 0.4629954 -1.7512241 5 Te -1.8831079 -0.4719542 -0.4755342 -0.3732965 -1.5816810 0.3380074 -0.4629954 0.4810149 -1.7512241 6 Te -1.8831079 -0.4719542 0.4755342 -0.3732965 -1.5816810 -0.3380074 0.4629954 -0.4810149 -1.7512241 7 Te -1.5816810 0.3732965 -0.3380074 0.4719542 -1.8831079 -0.4755342 -0.4810149 -0.4629954 -1.7512241 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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: -0.00000010 (xzx) -0.00000010 (xzx) -0.00000010 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000006 (yx) 0.00000006 (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 22:36:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:36:33]------------------------- 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 -3.070023370000000 3.070023370000000 5.883624290000000 b 3.070023370000000 -3.070023370000000 5.883624290000000 c 3.070023370000000 3.070023370000000 -5.883624290000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 3 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 4 Te 0.41658948608703 0.89018818905991 0.02816667103690 127.600 5 Te 0.10981181094009 0.13797848197700 0.52640129702712 127.600 6 Te 0.61157718494988 0.58341051391297 0.47359870297288 127.600 7 Te 0.86202151802300 0.38842281505012 0.97183332896310 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.280093480000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.280093480000001 0.000000000000000 c 0.000000000000000 0.000000000000000 23.534497160000001 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 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 33 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 33 35 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 33 36 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 33 37 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 33 38 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 33 39 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 33 40 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 33 41 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 33 42 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 33 43 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 33 44 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 33 45 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 33 46 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 33 47 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 33 48 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 33 49 Te 0.37544134350245 0.13864199201601 0.06965275102751 127.600 > 49 50 Te 0.87544134350245 0.13864199201601 0.06965275102751 127.600 > 49 51 Te 0.37544134350245 0.63864199201601 0.06965275102751 127.600 > 49 52 Te 0.87544134350245 0.63864199201601 0.06965275102751 127.600 > 49 53 Te 0.37544134350245 0.13864199201601 0.56965275102751 127.600 > 49 54 Te 0.87544134350245 0.13864199201601 0.56965275102751 127.600 > 49 55 Te 0.37544134350245 0.63864199201601 0.56965275102751 127.600 > 49 56 Te 0.87544134350245 0.63864199201601 0.56965275102751 127.600 > 49 57 Te 0.38864199201601 0.37455865649755 0.18034724897249 127.600 > 57 58 Te 0.88864199201601 0.37455865649755 0.18034724897249 127.600 > 57 59 Te 0.38864199201601 0.87455865649755 0.18034724897249 127.600 > 57 60 Te 0.88864199201601 0.87455865649755 0.18034724897249 127.600 > 57 61 Te 0.38864199201601 0.37455865649755 0.68034724897249 127.600 > 57 62 Te 0.88864199201601 0.37455865649755 0.68034724897249 127.600 > 57 63 Te 0.38864199201601 0.87455865649755 0.68034724897249 127.600 > 57 64 Te 0.88864199201601 0.87455865649755 0.68034724897249 127.600 > 57 65 Te 0.11135800798399 0.12544134350245 0.18034724897249 127.600 > 65 66 Te 0.61135800798399 0.12544134350245 0.18034724897249 127.600 > 65 67 Te 0.11135800798399 0.62544134350245 0.18034724897249 127.600 > 65 68 Te 0.61135800798399 0.62544134350245 0.18034724897249 127.600 > 65 69 Te 0.11135800798399 0.12544134350245 0.68034724897249 127.600 > 65 70 Te 0.61135800798399 0.12544134350245 0.68034724897249 127.600 > 65 71 Te 0.11135800798399 0.62544134350245 0.68034724897249 127.600 > 65 72 Te 0.61135800798399 0.62544134350245 0.68034724897249 127.600 > 65 73 Te 0.12455865649755 0.36135800798399 0.06965275102751 127.600 > 73 74 Te 0.62455865649755 0.36135800798399 0.06965275102751 127.600 > 73 75 Te 0.12455865649755 0.86135800798399 0.06965275102751 127.600 > 73 76 Te 0.62455865649755 0.86135800798399 0.06965275102751 127.600 > 73 77 Te 0.12455865649755 0.36135800798399 0.56965275102751 127.600 > 73 78 Te 0.62455865649755 0.36135800798399 0.56965275102751 127.600 > 73 79 Te 0.12455865649755 0.86135800798399 0.56965275102751 127.600 > 73 80 Te 0.62455865649755 0.86135800798399 0.56965275102751 127.600 > 73 81 Te 0.12544134350245 0.38864199201601 0.31965275102751 127.600 > 49 82 Te 0.62544134350245 0.38864199201601 0.31965275102751 127.600 > 49 83 Te 0.12544134350245 0.88864199201601 0.31965275102751 127.600 > 49 84 Te 0.62544134350245 0.88864199201601 0.31965275102751 127.600 > 49 85 Te 0.12544134350245 0.38864199201601 0.81965275102751 127.600 > 49 86 Te 0.62544134350245 0.38864199201601 0.81965275102751 127.600 > 49 87 Te 0.12544134350245 0.88864199201601 0.81965275102751 127.600 > 49 88 Te 0.62544134350245 0.88864199201601 0.81965275102751 127.600 > 49 89 Te 0.13864199201601 0.12455865649755 0.43034724897249 127.600 > 57 90 Te 0.63864199201601 0.12455865649755 0.43034724897249 127.600 > 57 91 Te 0.13864199201601 0.62455865649755 0.43034724897249 127.600 > 57 92 Te 0.63864199201601 0.62455865649755 0.43034724897249 127.600 > 57 93 Te 0.13864199201601 0.12455865649755 0.93034724897249 127.600 > 57 94 Te 0.63864199201601 0.12455865649755 0.93034724897249 127.600 > 57 95 Te 0.13864199201601 0.62455865649755 0.93034724897249 127.600 > 57 96 Te 0.63864199201601 0.62455865649755 0.93034724897249 127.600 > 57 97 Te 0.36135800798399 0.37544134350245 0.43034724897249 127.600 > 65 98 Te 0.86135800798399 0.37544134350245 0.43034724897249 127.600 > 65 99 Te 0.36135800798399 0.87544134350245 0.43034724897249 127.600 > 65 100 Te 0.86135800798399 0.87544134350245 0.43034724897249 127.600 > 65 101 Te 0.36135800798399 0.37544134350245 0.93034724897249 127.600 > 65 102 Te 0.86135800798399 0.37544134350245 0.93034724897249 127.600 > 65 103 Te 0.36135800798399 0.87544134350245 0.93034724897249 127.600 > 65 104 Te 0.86135800798399 0.87544134350245 0.93034724897249 127.600 > 65 105 Te 0.37455865649755 0.11135800798399 0.31965275102751 127.600 > 73 106 Te 0.87455865649755 0.11135800798399 0.31965275102751 127.600 > 73 107 Te 0.37455865649755 0.61135800798399 0.31965275102751 127.600 > 73 108 Te 0.87455865649755 0.61135800798399 0.31965275102751 127.600 > 73 109 Te 0.37455865649755 0.11135800798399 0.81965275102751 127.600 > 73 110 Te 0.87455865649755 0.11135800798399 0.81965275102751 127.600 > 73 111 Te 0.37455865649755 0.61135800798399 0.81965275102751 127.600 > 73 112 Te 0.87455865649755 0.61135800798399 0.81965275102751 127.600 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.7010197 0.0000002 0.0000000 -0.0000002 8.7010197 0.0000000 0.0000000 0.0000000 8.4543857 -------------------------- Born effective charges -------------------------- 1 Al 2.2983130 -0.0687524 0.0000000 0.0687524 2.2983130 0.0000000 0.0000000 0.0000000 2.5605623 2 Al 2.3730413 0.5231888 0.0000000 -0.5231888 2.3730413 0.0000000 0.0000000 0.0000000 2.4692228 3 Cd 2.2582234 -0.2571210 0.0000000 0.2571210 2.2582234 0.0000000 0.0000000 0.0000000 1.9751115 4 Te -1.5816810 0.3732965 0.3380074 0.4719542 -1.8831079 0.4755342 0.4810149 0.4629954 -1.7512241 5 Te -1.8831079 -0.4719542 -0.4755342 -0.3732965 -1.5816810 0.3380074 -0.4629954 0.4810149 -1.7512241 6 Te -1.8831079 -0.4719542 0.4755342 -0.3732965 -1.5816810 -0.3380074 0.4629954 -0.4810149 -1.7512241 7 Te -1.5816810 0.3732965 -0.3380074 0.4719542 -1.8831079 -0.4755342 -0.4810149 -0.4629954 -1.7512241 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000010 (xzx) -0.00000010 (xzx) -0.00000010 (xxz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 4 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: 0.21 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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 1.518 ( 0.000 0.000 0.000) 0.000 1.518 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 -0.000 0.000) 0.000 2.387 ( 0.000 -0.000 0.000) 0.000 2.387 ( 0.000 -0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.943 ( 0.000 0.000 0.000) 0.000 3.799 ( -0.000 0.000 0.000) 0.000 4.197 ( 0.000 -0.000 0.000) 0.000 4.197 ( 0.000 0.000 0.000) 0.000 4.211 ( 0.000 -0.000 0.000) 0.000 4.606 ( -0.000 0.000 0.000) 0.000 7.701 ( 0.000 -0.000 0.000) 0.000 8.499 ( 0.000 0.000 0.000) 0.000 8.499 ( 0.000 -0.000 0.000) 0.000 9.466 ( 0.000 -0.000 0.000) 0.000 9.466 ( 0.000 -0.000 0.000) 0.000 9.821 ( -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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 14.770 0.111 -0.457) 14.777 0.898 ( 11.736 -0.585 12.194) 16.935 1.280 ( 14.759 1.079 10.452) 18.117 1.470 ( -2.186 0.790 1.116) 2.579 1.652 ( 3.073 0.339 -0.105) 3.093 1.826 ( 0.173 -1.674 -1.780) 2.449 2.205 ( -3.026 -1.469 -3.172) 4.624 2.335 ( -0.325 2.580 -1.098) 2.822 2.693 ( 1.105 -1.351 -3.176) 3.624 3.015 ( 0.253 0.460 3.111) 3.155 3.675 ( -5.830 -0.129 -0.257) 5.837 4.052 ( -2.678 -0.148 -2.643) 3.766 4.246 ( 0.626 1.055 -1.469) 1.914 4.427 ( 4.226 -0.912 -0.542) 4.357 4.564 ( -3.982 0.008 1.337) 4.200 7.732 ( -5.338 0.065 6.110) 8.113 8.489 ( 0.181 -0.436 -1.369) 1.448 8.788 ( 5.365 0.840 -2.031) 5.798 9.485 ( -3.659 -0.953 3.214) 4.962 9.703 ( -1.091 -0.372 0.944) 1.490 9.905 ( 0.003 0.901 0.850) 1.238 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 -0.000 0.000) 0.000 1.411 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.918 ( 0.000 -0.000 0.000) 0.000 2.127 ( 0.000 -0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 2.663 ( 0.000 -0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 -0.000 0.000) 0.000 3.962 ( 0.000 -0.000 0.000) 0.000 4.237 ( 0.000 -0.000 0.000) 0.000 4.468 ( 0.000 0.000 0.000) 0.000 4.522 ( 0.000 0.000 0.000) 0.000 7.675 ( 0.000 0.000 0.000) 0.000 8.472 ( 0.000 -0.000 0.000) 0.000 8.945 ( 0.000 0.000 0.000) 0.000 9.363 ( 0.000 -0.000 0.000) 0.000 9.680 ( 0.000 0.000 0.000) 0.000 9.945 ( 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 10.463 11.001 0.000) 15.182 0.641 ( 15.145 15.249 0.000) 21.491 0.868 ( 18.937 18.647 -0.000) 26.577 1.508 ( 0.905 -2.112 -0.000) 2.298 1.585 ( -0.427 1.883 0.000) 1.931 1.876 ( -2.819 -2.100 0.000) 3.515 2.290 ( -4.983 -3.602 0.000) 6.148 2.342 ( -0.866 -3.196 -0.000) 3.311 2.742 ( -0.207 0.933 0.000) 0.956 2.969 ( 1.633 1.128 -0.000) 1.984 3.740 ( -2.013 -2.000 0.000) 2.838 4.110 ( -2.413 -2.539 -0.000) 3.503 4.264 ( 1.105 0.461 -0.000) 1.197 4.386 ( 1.034 2.081 0.000) 2.324 4.596 ( -0.582 -0.691 -0.000) 0.903 7.671 ( -1.088 -1.130 -0.000) 1.569 8.533 ( 1.501 1.683 0.000) 2.255 8.763 ( 1.954 1.159 -0.000) 2.272 9.508 ( 0.763 2.799 0.000) 2.902 9.700 ( -3.855 -5.374 -0.000) 6.613 9.871 ( 0.183 0.223 0.000) 0.289 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 6.889 0.354 1.005) 6.971 1.098 ( 10.485 2.521 -1.959) 10.960 1.407 ( -2.196 1.231 2.741) 3.722 1.544 ( 1.257 -0.138 2.162) 2.505 1.664 ( 2.415 -4.000 3.216) 5.673 1.785 ( 1.443 -3.460 -0.748) 3.822 2.124 ( -1.530 -4.434 1.328) 4.875 2.322 ( -0.125 -3.196 -1.928) 3.734 2.707 ( -0.061 2.859 0.051) 2.860 3.107 ( 4.820 4.375 2.588) 7.006 3.590 ( -4.389 3.459 -3.228) 6.454 3.982 ( -2.426 -1.314 -0.802) 2.873 4.272 ( 0.185 0.641 -1.415) 1.564 4.457 ( -0.394 -1.043 0.647) 1.289 4.516 ( -0.626 0.645 0.507) 1.032 7.666 ( -0.915 0.179 2.021) 2.225 8.545 ( 0.354 5.205 -1.351) 5.389 8.898 ( 3.681 0.175 0.187) 3.690 9.371 ( -4.597 -1.419 1.495) 5.038 9.698 ( 1.699 0.737 -1.135) 2.172 9.926 ( 0.797 0.343 1.244) 1.516 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( -7.264 1.575 0.725) 7.468 1.259 ( -5.889 -4.035 -7.147) 10.101 1.370 ( 1.830 -1.373 0.278) 2.305 1.521 ( -0.345 -1.851 -3.215) 3.726 1.664 ( -0.286 -4.605 0.592) 4.651 1.919 ( -0.409 0.773 -0.440) 0.979 2.146 ( 1.300 -0.410 3.156) 3.438 2.235 ( -1.072 -5.128 -0.629) 5.276 2.712 ( -1.647 4.224 2.381) 5.121 3.170 ( -4.257 4.711 -5.301) 8.271 3.544 ( 6.204 3.177 2.235) 7.320 3.934 ( -0.278 -2.242 2.639) 3.474 4.241 ( -0.637 0.507 -0.305) 0.869 4.468 ( 1.489 -1.542 0.435) 2.188 4.533 ( -0.325 1.558 0.073) 1.593 7.712 ( 3.356 -0.604 -2.144) 4.028 8.538 ( 0.283 5.636 -0.269) 5.650 8.859 ( -6.631 -0.433 2.426) 7.074 9.426 ( 6.112 -1.086 -1.233) 6.329 9.730 ( 2.213 -0.267 -3.766) 4.376 9.927 ( -0.918 0.856 -0.756) 1.465 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( -8.540 9.227 -6.232) 14.032 0.639 ( -7.487 6.744 -12.706) 16.217 1.141 ( -14.055 14.271 -15.167) 25.124 1.512 ( 1.011 0.571 -0.375) 1.221 1.576 ( -1.581 0.691 0.704) 1.863 1.838 ( 1.112 -1.708 2.789) 3.454 2.259 ( 1.541 -4.775 3.367) 6.043 2.316 ( 3.457 0.494 2.203) 4.129 2.683 ( -2.655 1.653 4.870) 5.788 3.022 ( 0.131 0.142 -4.136) 4.140 3.752 ( 2.812 -2.851 -1.189) 4.177 4.074 ( 2.169 -2.650 3.663) 5.015 4.237 ( -0.137 1.700 1.612) 2.346 4.365 ( -4.407 3.282 0.798) 5.553 4.626 ( 2.672 -2.668 -1.326) 4.002 7.813 ( 6.353 -6.279 -9.281) 12.881 8.515 ( -2.456 1.359 1.558) 3.210 8.710 ( -2.347 3.893 4.163) 6.164 9.566 ( -1.609 -0.086 -5.203) 5.447 9.646 ( 1.014 -0.634 0.636) 1.354 9.926 ( 2.275 -1.452 -2.297) 3.544 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 7.361 8.306 0.000) 11.098 1.181 ( 9.810 8.994 -0.000) 13.309 1.398 ( 6.307 2.522 -0.000) 6.793 1.474 ( 1.787 -0.417 -0.000) 1.835 1.505 ( -3.725 -3.956 -0.000) 5.434 1.774 ( -5.775 0.069 0.000) 5.775 2.065 ( -7.252 -5.925 0.000) 9.365 2.272 ( 0.988 -1.868 -0.000) 2.113 2.757 ( -0.306 1.329 0.000) 1.364 3.076 ( 4.698 3.911 -0.000) 6.113 3.717 ( 1.313 1.564 0.000) 2.042 4.010 ( -2.259 -2.480 -0.000) 3.355 4.269 ( 0.303 -1.168 -0.000) 1.207 4.465 ( 0.913 2.828 0.000) 2.972 4.536 ( -2.221 -2.296 -0.000) 3.194 7.647 ( 0.242 0.124 -0.000) 0.272 8.620 ( 3.392 1.815 -0.000) 3.848 8.864 ( 2.838 4.072 0.000) 4.963 9.468 ( -8.200 -1.657 0.000) 8.366 9.607 ( 4.454 -2.506 -0.000) 5.111 9.914 ( 2.234 2.923 0.000) 3.679 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -1.745 -1.202 2.659) 3.400 1.322 ( 2.801 1.685 -1.983) 3.823 1.351 ( -3.189 -4.862 -1.401) 5.981 1.422 ( -0.341 -3.754 0.341) 3.785 1.640 ( 3.157 -5.121 -1.012) 6.100 1.757 ( 3.704 -3.636 3.063) 6.027 1.958 ( -0.321 -5.777 4.007) 7.038 2.224 ( -2.256 -3.463 -5.386) 6.789 2.795 ( -0.275 4.656 2.864) 5.473 3.359 ( 6.194 7.280 2.984) 10.013 3.633 ( -3.225 6.957 -5.065) 9.190 3.899 ( -3.061 -1.537 0.571) 3.473 4.281 ( -0.136 -0.301 -1.254) 1.297 4.373 ( -0.599 -4.107 0.326) 4.163 4.562 ( 0.705 2.401 1.165) 2.760 7.686 ( 1.236 0.600 0.057) 1.375 8.709 ( 1.032 9.078 -1.316) 9.231 8.904 ( -3.641 -0.396 1.997) 4.172 9.303 ( 2.715 -2.460 -0.327) 3.678 9.722 ( 2.310 -4.311 -2.990) 5.733 10.003 ( 0.458 6.019 0.518) 6.059 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -3.798 4.011 -0.990) 5.612 1.048 ( -4.045 1.539 -5.640) 7.109 1.444 ( 2.630 0.295 -1.396) 2.992 1.487 ( 0.423 -1.035 -0.966) 1.478 1.611 ( 2.217 0.011 -0.848) 2.374 1.905 ( -0.701 -2.653 -2.511) 3.719 2.119 ( 1.121 -1.917 3.732) 4.343 2.212 ( 3.677 -1.503 -0.327) 3.986 2.728 ( -4.883 3.827 2.914) 6.854 3.193 ( -4.823 5.740 -6.074) 9.649 3.659 ( 0.981 -1.772 0.976) 2.248 3.894 ( 1.441 -1.008 4.739) 5.054 4.237 ( -0.092 0.407 0.489) 0.642 4.469 ( 0.799 -0.896 -0.084) 1.203 4.550 ( -0.419 0.209 -0.038) 0.470 7.747 ( 2.984 -2.877 -2.803) 5.004 8.609 ( -5.881 2.333 1.182) 6.436 8.783 ( -1.461 5.597 1.716) 6.034 9.504 ( 5.134 -4.959 -2.340) 7.512 9.689 ( 0.237 -2.662 -4.203) 4.981 9.969 ( -0.740 2.269 -1.618) 2.883 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -2.071 2.420 0.000) 3.185 1.229 ( 1.414 -4.563 -0.000) 4.777 1.333 ( -4.550 -7.554 -0.000) 8.818 1.370 ( -0.326 -5.383 -0.000) 5.393 1.490 ( -3.130 0.095 0.000) 3.131 1.734 ( -4.759 0.538 0.000) 4.790 1.879 ( 2.051 2.203 0.000) 3.010 2.287 ( 0.104 -0.222 -0.000) 0.245 2.799 ( 1.391 1.625 0.000) 2.139 3.315 ( 6.920 6.454 -0.000) 9.463 3.838 ( 2.563 4.241 0.000) 4.955 3.914 ( -1.679 -2.607 -0.000) 3.100 4.238 ( 0.179 -2.221 -0.000) 2.228 4.373 ( -4.821 -3.487 0.000) 5.950 4.569 ( 1.502 2.363 0.000) 2.800 7.679 ( 1.086 0.963 -0.000) 1.451 8.740 ( 5.743 0.690 -0.000) 5.785 9.028 ( 0.200 7.866 0.000) 7.868 9.265 ( -5.259 -4.001 0.000) 6.608 9.611 ( 1.589 -3.014 -0.000) 3.408 10.078 ( 4.152 4.850 0.000) 6.385 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -1.504 1.588 1.681) 2.759 1.134 ( -0.834 -0.660 1.090) 1.523 1.373 ( 1.846 -3.443 1.287) 4.113 1.426 ( 4.101 -4.318 0.885) 6.021 1.573 ( 1.465 -3.036 -0.143) 3.374 1.798 ( 8.271 -2.433 4.467) 9.710 1.916 ( -1.377 -1.705 -2.504) 3.328 2.158 ( 1.936 -0.663 -6.814) 7.115 2.841 ( -3.240 2.976 3.787) 5.805 3.535 ( -2.175 1.606 2.105) 3.427 3.687 ( -4.287 5.418 -4.713) 8.364 3.826 ( -1.304 1.208 0.905) 1.995 4.231 ( -0.610 -1.472 0.080) 1.596 4.349 ( 3.913 -2.583 0.019) 4.689 4.603 ( -0.875 1.338 0.596) 1.706 7.709 ( 0.563 -0.617 -0.344) 0.904 8.761 ( -8.333 0.505 2.262) 8.650 8.930 ( 0.929 8.804 -1.330) 8.952 9.337 ( 6.116 -5.145 -2.019) 8.243 9.645 ( 1.280 -4.923 -1.743) 5.377 10.097 ( -2.863 3.582 -0.638) 4.630 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -1.430 6.762 1.014) 6.986 1.201 ( 5.400 5.535 -6.236) 9.934 1.429 ( -1.231 -1.446 0.546) 1.976 1.535 ( 3.864 0.781 2.086) 4.459 1.722 ( 2.228 -0.122 -0.738) 2.350 1.841 ( 1.558 0.860 -5.511) 5.791 2.120 ( 0.788 -0.513 1.989) 2.200 2.285 ( 4.322 -0.053 1.022) 4.442 2.686 ( -4.417 2.157 2.268) 5.413 3.193 ( -5.240 4.562 -5.235) 8.699 3.530 ( -2.456 -6.639 1.761) 7.294 3.940 ( 1.763 0.492 3.151) 3.644 4.245 ( -0.300 0.107 0.918) 0.972 4.469 ( 1.459 -1.184 -0.385) 1.918 4.527 ( -1.511 0.321 -0.506) 1.626 7.713 ( 0.602 -3.438 -2.100) 4.074 8.509 ( -4.683 0.920 1.825) 5.110 8.900 ( -0.868 5.437 -0.002) 5.506 9.422 ( 1.199 -6.359 -3.242) 7.238 9.691 ( 0.864 -0.766 -0.469) 1.246 9.956 ( -1.209 -0.195 -1.627) 2.036 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 2.238 8.131 1.983) 8.664 1.115 ( 1.184 8.986 -3.338) 9.659 1.361 ( -0.389 -2.432 -1.524) 2.897 1.441 ( -2.289 1.237 -3.117) 4.061 1.676 ( -4.087 1.373 -0.674) 4.364 1.893 ( -0.941 1.790 -0.892) 2.210 2.169 ( -3.954 -1.274 -0.534) 4.188 2.245 ( -2.861 0.900 1.098) 3.194 2.741 ( 2.502 -0.997 0.361) 2.717 3.088 ( 4.059 5.088 -2.200) 6.871 3.604 ( 4.051 -4.004 2.776) 6.336 3.973 ( -1.779 -2.635 1.047) 3.347 4.242 ( 0.136 -0.217 0.326) 0.415 4.479 ( -1.082 -1.178 0.710) 1.750 4.527 ( 1.383 0.617 -0.683) 1.661 7.664 ( 0.130 -0.954 -2.066) 2.279 8.531 ( 4.215 -1.123 -0.332) 4.375 8.908 ( 1.249 5.968 1.908) 6.388 9.416 ( 0.118 -4.368 0.255) 4.377 9.659 ( -1.349 -0.688 -2.761) 3.149 9.924 ( 0.796 2.128 0.393) 2.306 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 0.000 0.000 -0.000) 0.000 1.107 ( 0.000 0.000 0.000) 0.000 1.248 ( -0.000 0.000 0.000) 0.000 1.284 ( 0.000 0.000 -0.000) 0.000 1.560 ( -0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 -0.000) 0.000 2.000 ( 0.000 0.000 -0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.839 ( 0.000 0.000 -0.000) 0.000 3.501 ( 0.000 0.000 -0.000) 0.000 3.812 ( 0.000 0.000 -0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 4.191 ( 0.000 0.000 0.000) 0.000 4.273 ( 0.000 0.000 -0.000) 0.000 4.613 ( 0.000 0.000 -0.000) 0.000 7.703 ( 0.000 0.000 0.000) 0.000 8.834 ( 0.000 0.000 0.000) 0.000 9.103 ( 0.000 0.000 0.000) 0.000 9.168 ( 0.000 -0.000 -0.000) 0.000 9.585 ( 0.000 0.000 0.000) 0.000 10.186 ( 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 0.429 4.845 1.295) 5.034 1.237 ( -0.073 -2.436 -1.542) 2.884 1.328 ( 3.770 0.996 3.210) 5.051 1.424 ( 5.055 -3.582 1.176) 6.306 1.607 ( 1.798 -1.479 -0.186) 2.336 1.819 ( 3.860 -1.977 0.952) 4.440 1.994 ( 8.836 0.809 0.806) 8.909 2.226 ( 2.148 0.747 -4.632) 5.160 2.792 ( -4.785 1.163 2.975) 5.753 3.347 ( -6.836 -6.942 2.380) 10.029 3.660 ( -7.667 4.019 -4.928) 9.961 3.887 ( 1.801 2.282 0.652) 2.979 4.234 ( 0.498 0.500 0.666) 0.970 4.401 ( 3.580 0.355 -0.726) 3.670 4.580 ( -1.861 -0.515 0.415) 1.975 7.684 ( -0.663 -1.276 0.171) 1.449 8.618 ( -6.896 1.219 1.796) 7.230 9.031 ( -2.510 0.490 -2.502) 3.578 9.339 ( 4.045 -2.146 -1.792) 4.917 9.625 ( 2.248 -1.116 1.117) 2.747 10.026 ( -4.828 -1.280 -0.722) 5.047 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( -18.373 0.808 0.000) 18.391 0.416 ( -19.868 -0.268 0.000) 19.869 0.605 ( -28.431 -0.219 0.000) 28.431 1.508 ( 1.306 -1.183 -0.000) 1.762 1.584 ( -3.714 1.012 0.000) 3.849 1.904 ( 2.957 0.156 -0.000) 2.961 2.332 ( 4.696 0.520 -0.000) 4.724 2.373 ( 1.347 -0.897 -0.000) 1.618 2.734 ( -0.182 0.421 0.000) 0.458 2.953 ( -0.972 -0.166 0.000) 0.986 3.763 ( 3.306 0.002 -0.000) 3.306 4.143 ( 3.074 -0.076 -0.000) 3.075 4.253 ( -1.739 -0.255 0.000) 1.757 4.378 ( -2.434 0.515 0.000) 2.488 4.588 ( 1.755 -0.099 -0.000) 1.758 7.685 ( 1.449 -0.021 -0.000) 1.449 8.503 ( -0.291 0.137 0.000) 0.322 8.751 ( -1.896 -0.480 0.000) 1.956 9.468 ( 0.015 0.734 0.000) 0.735 9.782 ( 3.456 -0.519 -0.000) 3.495 9.866 ( -0.854 0.100 0.000) 0.859 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 8.715 0.142 12.114) 14.924 0.644 ( 12.702 0.009 16.152) 20.548 0.913 ( 19.208 -0.090 19.604) 27.446 1.506 ( -1.034 0.651 -0.143) 1.231 1.569 ( 4.287 -0.452 -0.835) 4.390 1.857 ( -2.336 -0.103 -3.887) 4.536 2.289 ( -4.303 -1.217 -4.072) 6.048 2.340 ( -0.123 1.488 -3.094) 3.436 2.655 ( 2.206 -0.370 -6.125) 6.521 3.023 ( -0.734 0.074 4.962) 5.017 3.783 ( -4.384 -0.000 1.868) 4.766 4.107 ( -2.800 -0.447 -3.807) 4.747 4.223 ( 1.530 1.158 -1.262) 2.297 4.315 ( 6.814 -0.740 -1.800) 7.087 4.658 ( -5.119 0.004 1.931) 5.471 7.910 ( -13.777 0.046 11.557) 17.982 8.481 ( 0.511 -0.565 -1.866) 2.016 8.675 ( 6.639 0.746 -5.294) 8.524 9.533 ( -1.195 -0.565 5.864) 6.011 9.665 ( 5.714 0.055 -0.335) 5.724 9.954 ( -4.528 0.292 1.716) 4.851 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 7.257 -0.299 0.629) 7.291 1.292 ( 4.826 -1.988 7.577) 9.201 1.395 ( -2.032 1.553 -0.922) 2.719 1.566 ( 1.201 1.595 1.611) 2.565 1.730 ( 1.093 1.142 -1.758) 2.364 1.878 ( 3.068 -2.205 4.344) 5.758 2.132 ( 0.182 -0.900 -1.807) 2.027 2.312 ( 1.912 1.738 -1.901) 3.208 2.651 ( 1.353 -1.187 -2.808) 3.335 3.129 ( 3.290 0.739 4.706) 5.789 3.508 ( -7.892 -0.347 -1.432) 8.028 3.960 ( 0.062 0.072 -2.975) 2.976 4.236 ( 0.101 0.221 -0.175) 0.299 4.484 ( 0.415 0.017 -0.066) 0.421 4.513 ( -0.901 -0.222 0.230) 0.955 7.720 ( -4.396 0.070 2.481) 5.048 8.468 ( 0.453 -0.845 -0.972) 1.365 8.877 ( 5.843 1.212 -1.092) 6.067 9.435 ( -6.213 -0.150 2.435) 6.675 9.709 ( -2.566 -1.264 1.876) 3.421 9.938 ( 0.582 0.961 1.440) 1.826 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -9.481 0.074 3.379) 10.066 1.111 ( -9.201 0.818 -7.436) 11.858 1.371 ( 2.698 -1.393 -3.762) 4.835 1.501 ( -2.701 -3.235 -3.246) 5.320 1.721 ( -4.417 0.504 -2.378) 5.042 1.859 ( -2.233 3.375 2.373) 4.691 2.180 ( 0.007 1.232 2.078) 2.416 2.332 ( -0.226 -2.870 0.090) 2.880 2.693 ( 1.034 1.559 1.015) 2.128 3.053 ( -3.976 -0.651 -2.221) 4.600 3.557 ( 5.679 0.369 2.633) 6.271 3.995 ( 2.951 -0.172 0.432) 2.987 4.250 ( 0.201 -1.004 0.943) 1.392 4.483 ( -0.169 1.129 -0.213) 1.162 4.506 ( 0.387 -0.042 -0.266) 0.471 7.664 ( 1.486 -0.086 -2.435) 2.854 8.487 ( 0.441 -0.253 0.714) 0.877 8.895 ( -4.667 0.071 0.540) 4.698 9.399 ( 3.914 1.301 -0.971) 4.238 9.674 ( 0.958 -0.869 -1.142) 1.726 9.928 ( -1.705 -0.245 0.270) 1.744 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 12.859 5.982 -1.858) 14.304 0.854 ( 12.166 0.899 6.735) 13.935 1.396 ( 9.769 6.208 7.979) 14.059 1.483 ( -2.569 0.254 0.339) 2.603 1.626 ( 3.199 -2.625 0.956) 4.247 1.796 ( -2.195 -0.477 0.865) 2.407 2.168 ( -3.352 -2.191 -1.637) 4.327 2.321 ( 0.062 -3.479 -1.052) 3.635 2.705 ( 0.451 2.386 -2.083) 3.199 3.040 ( 1.855 1.981 2.648) 3.792 3.678 ( -4.162 0.444 -0.774) 4.256 4.026 ( -2.114 -2.020 -2.955) 4.157 4.263 ( 0.791 0.073 -1.471) 1.671 4.428 ( 2.623 1.374 0.659) 3.033 4.564 ( -3.233 -0.434 0.344) 3.280 7.712 ( -3.572 -1.622 4.973) 6.334 8.534 ( 0.696 4.252 -1.686) 4.626 8.804 ( 4.979 0.591 -1.583) 5.258 9.488 ( -5.938 0.717 2.863) 6.631 9.666 ( 1.578 -2.698 0.046) 3.126 9.914 ( 0.201 0.257 2.116) 2.141 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 0.660 1.371 -0.428) 1.581 1.253 ( 1.366 -3.403 0.455) 3.696 1.435 ( -1.249 0.785 -2.387) 2.806 1.505 ( -1.130 -4.755 1.138) 5.018 1.682 ( -1.855 -4.216 -2.681) 5.330 1.898 ( 2.791 -2.526 3.901) 5.421 2.114 ( 0.606 -1.651 -0.235) 1.774 2.268 ( -1.481 -6.226 -0.237) 6.404 2.718 ( 0.860 4.887 -0.087) 4.962 3.248 ( -1.301 5.744 -0.309) 5.898 3.453 ( 1.011 4.458 0.620) 4.613 3.942 ( -0.299 -1.716 -0.221) 1.755 4.247 ( 0.037 0.712 -0.896) 1.145 4.447 ( -0.096 -2.123 0.435) 2.169 4.539 ( 0.183 1.594 0.508) 1.683 7.678 ( -0.042 0.280 -0.056) 0.288 8.526 ( 0.765 5.094 -1.166) 5.281 8.951 ( -1.304 0.537 1.656) 2.175 9.351 ( 0.312 -1.261 0.961) 1.616 9.692 ( 1.064 0.362 -2.028) 2.319 9.946 ( -0.782 0.949 0.553) 1.348 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -12.928 5.880 1.687) 14.303 0.871 ( -13.017 1.042 -7.179) 14.901 1.356 ( -5.500 4.761 -5.459) 9.095 1.471 ( 2.813 1.135 -2.822) 4.143 1.616 ( -2.791 -2.582 -0.984) 3.927 1.847 ( -2.169 0.153 -0.078) 2.175 2.218 ( 3.196 -2.151 -0.051) 3.853 2.248 ( 1.513 -3.193 2.196) 4.160 2.734 ( -1.712 1.867 2.411) 3.497 3.028 ( -1.114 1.990 -2.818) 3.626 3.682 ( 3.749 0.549 0.618) 3.840 4.026 ( 2.524 -2.294 2.844) 4.441 4.242 ( -0.240 0.528 1.375) 1.493 4.448 ( -3.381 1.073 -0.117) 3.549 4.564 ( 3.167 -0.379 -0.439) 3.219 7.710 ( 3.636 -1.608 -4.939) 6.340 8.543 ( -0.171 4.002 0.350) 4.020 8.786 ( -5.274 0.958 2.855) 6.074 9.519 ( 4.861 1.545 -1.135) 5.226 9.661 ( -0.926 -4.198 -2.970) 5.225 9.898 ( 0.004 0.795 -0.984) 1.265 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 2.123 14.597 0.000) 14.751 0.944 ( 11.960 13.823 0.000) 18.279 1.227 ( 8.757 14.272 0.000) 16.744 1.439 ( 0.042 -4.433 -0.000) 4.434 1.611 ( -4.188 0.390 0.000) 4.206 1.855 ( -1.669 0.826 0.000) 1.863 2.202 ( -5.122 -4.056 0.000) 6.534 2.282 ( -2.193 -2.242 -0.000) 3.136 2.756 ( 0.734 0.146 -0.000) 0.748 2.999 ( 2.603 2.030 -0.000) 3.301 3.691 ( 1.020 -2.597 -0.000) 2.790 4.054 ( -1.905 -3.007 -0.000) 3.560 4.264 ( 0.046 -0.526 -0.000) 0.528 4.447 ( 0.505 3.318 0.000) 3.356 4.557 ( 0.443 -2.774 -0.000) 2.809 7.647 ( -0.223 -1.014 -0.000) 1.038 8.546 ( 3.486 -0.325 -0.000) 3.502 8.820 ( 1.317 4.495 0.000) 4.684 9.511 ( 4.061 -3.327 -0.000) 5.250 9.631 ( -6.263 -0.946 0.000) 6.334 9.886 ( 0.253 1.503 0.000) 1.524 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 4.718 0.443 2.552) 5.383 1.210 ( 7.141 5.941 -7.680) 12.053 1.386 ( -2.061 -3.748 0.696) 4.334 1.490 ( 0.469 -3.742 0.389) 3.792 1.580 ( -0.772 -4.155 2.928) 5.141 1.732 ( -1.790 -1.747 2.082) 3.254 2.000 ( -3.794 -7.150 5.082) 9.558 2.259 ( -0.706 -2.274 -4.069) 4.715 2.782 ( 1.145 3.895 1.967) 4.512 3.221 ( 6.769 6.587 3.410) 10.042 3.684 ( -1.505 5.338 -3.893) 6.777 3.946 ( -1.653 -2.135 -1.430) 3.055 4.266 ( 0.772 -1.094 -1.096) 1.731 4.426 ( -3.337 -2.482 -0.490) 4.188 4.543 ( 0.914 2.112 1.555) 2.777 7.673 ( 0.097 0.504 1.222) 1.325 8.676 ( 2.109 6.743 -0.707) 7.100 8.906 ( 2.892 1.148 -0.527) 3.156 9.336 ( -5.411 -2.212 1.273) 5.982 9.672 ( 2.559 -3.113 -1.339) 4.247 9.979 ( 1.864 4.626 1.224) 5.135 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -5.931 2.483 3.508) 7.324 1.178 ( -7.842 -2.858 -2.558) 8.730 1.359 ( 4.823 0.499 -2.131) 5.296 1.476 ( 1.231 -2.725 -2.517) 3.908 1.582 ( 0.624 -2.964 -0.447) 3.061 1.887 ( 2.101 -3.912 -2.143) 4.931 2.082 ( 2.237 -5.402 1.089) 5.947 2.135 ( 3.091 -4.537 2.218) 5.921 2.809 ( -2.733 4.926 1.027) 5.726 3.308 ( -5.989 8.378 -6.241) 12.042 3.626 ( 2.519 4.313 3.478) 6.086 3.883 ( -0.396 -2.456 2.367) 3.434 4.246 ( -0.727 -0.206 -0.228) 0.789 4.420 ( 2.978 -3.103 0.609) 4.344 4.571 ( -1.021 2.036 -0.133) 2.282 7.701 ( 1.486 -0.320 -1.387) 2.057 8.676 ( -0.564 7.328 -1.643) 7.531 8.864 ( -6.192 1.048 3.747) 7.313 9.386 ( 5.814 -3.135 -0.894) 6.665 9.679 ( 0.848 -3.845 -3.612) 5.343 9.992 ( -1.363 4.751 -0.563) 4.975 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 1.605 9.597 0.000) 9.730 1.211 ( 0.822 -5.399 -0.000) 5.461 1.349 ( -1.172 -3.113 -0.000) 3.326 1.434 ( 1.162 -0.548 -0.000) 1.285 1.558 ( -3.079 2.675 0.000) 4.079 1.783 ( -5.151 0.896 0.000) 5.228 1.988 ( -9.077 -1.165 0.000) 9.151 2.266 ( 1.518 0.811 -0.000) 1.721 2.770 ( 1.367 -0.099 -0.000) 1.371 3.177 ( 6.381 6.124 -0.000) 8.844 3.743 ( 5.617 0.525 -0.000) 5.642 3.954 ( -1.789 -3.191 -0.000) 3.658 4.244 ( -0.295 -1.145 -0.000) 1.182 4.457 ( -3.123 -3.197 -0.000) 4.469 4.537 ( 1.477 2.352 0.000) 2.777 7.656 ( 1.073 0.795 -0.000) 1.336 8.623 ( 5.514 -0.981 -0.000) 5.601 8.984 ( 2.967 6.691 0.000) 7.319 9.392 ( -4.917 -4.387 0.000) 6.590 9.592 ( -0.280 0.337 0.000) 0.438 9.983 ( 4.401 3.363 -0.000) 5.538 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -1.625 1.640 4.928) 5.442 1.202 ( -4.988 -5.461 1.964) 7.653 1.336 ( 2.778 -4.476 1.740) 5.548 1.352 ( 0.037 -2.935 -0.344) 2.956 1.555 ( 2.783 -1.619 -2.098) 3.842 1.676 ( 0.982 -3.793 6.883) 7.920 1.906 ( 2.394 0.488 -3.282) 4.092 2.165 ( -2.366 -2.446 -8.606) 9.255 2.875 ( -0.092 2.925 4.118) 5.052 3.501 ( 5.087 5.989 4.865) 9.242 3.762 ( -3.204 4.555 -4.555) 7.194 3.874 ( -1.998 -0.082 -1.508) 2.505 4.249 ( 0.289 -3.485 -1.144) 3.679 4.295 ( -0.616 -2.239 0.706) 2.427 4.608 ( 0.419 1.832 1.115) 2.185 7.698 ( 0.555 0.483 0.015) 0.736 8.863 ( 2.428 2.571 2.443) 4.298 8.939 ( -4.880 6.901 -1.564) 8.595 9.235 ( 2.663 -4.548 -1.311) 5.431 9.622 ( 1.022 -4.416 -1.653) 4.825 10.125 ( 0.406 4.959 -0.289) 4.984 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( -2.484 5.512 3.673) 7.074 1.128 ( 0.615 5.387 -1.969) 5.768 1.419 ( 2.785 -2.134 -1.684) 3.892 1.475 ( 1.282 -0.818 1.699) 2.280 1.633 ( 5.519 0.723 -2.228) 5.995 1.813 ( 1.416 -4.049 -4.558) 6.259 2.074 ( 3.872 -2.172 2.509) 5.100 2.165 ( 6.660 -2.884 0.328) 7.265 2.798 ( -5.766 2.828 1.050) 6.508 3.328 ( -7.662 6.663 -6.159) 11.876 3.602 ( -4.400 -3.367 2.927) 6.266 3.897 ( 2.318 0.725 2.954) 3.825 4.243 ( 0.461 0.347 0.882) 1.054 4.423 ( 3.050 -2.790 -0.041) 4.134 4.568 ( -2.243 1.043 -0.730) 2.579 7.702 ( 0.382 -1.502 -1.334) 2.045 8.642 ( -7.914 1.292 2.275) 8.335 8.909 ( -0.062 5.764 -0.806) 5.820 9.381 ( 3.062 -6.214 -2.885) 7.504 9.658 ( 2.323 -0.541 -0.249) 2.398 10.005 ( -3.636 1.175 -1.242) 4.018 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -2.518 -2.408 0.000) 3.485 1.179 ( -6.531 -6.010 0.000) 8.875 1.270 ( -1.120 6.247 0.000) 6.346 1.295 ( -0.833 -0.633 0.000) 1.046 1.501 ( -2.321 1.239 0.000) 2.631 1.746 ( -9.589 0.905 0.000) 9.631 1.940 ( 4.680 2.208 -0.000) 5.174 2.274 ( -0.422 -1.264 -0.000) 1.332 2.815 ( 2.295 -0.232 -0.000) 2.307 3.438 ( 5.237 5.218 -0.000) 7.393 3.842 ( -2.113 -3.234 -0.000) 3.863 3.881 ( 6.973 -1.938 -0.000) 7.237 4.206 ( -1.166 -0.224 0.000) 1.187 4.328 ( -4.192 -0.525 0.000) 4.225 4.601 ( 1.091 0.657 -0.000) 1.273 7.697 ( 0.621 0.796 0.000) 1.010 8.739 ( 7.019 -0.359 -0.000) 7.028 9.114 ( 1.620 -5.392 -0.000) 5.631 9.235 ( -6.817 6.143 0.000) 9.177 9.590 ( -0.594 1.226 0.000) 1.363 10.137 ( 4.409 0.692 -0.000) 4.463 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -0.696 3.488 4.477) 5.718 1.196 ( 3.213 5.680 1.719) 6.748 1.275 ( 1.895 -5.453 0.340) 5.783 1.346 ( 2.555 -1.188 3.072) 4.169 1.538 ( 2.512 -0.838 2.254) 3.477 1.755 ( 7.008 -2.073 1.653) 7.493 1.882 ( -1.442 -1.539 -3.495) 4.082 2.174 ( 2.815 1.957 -8.540) 9.203 2.875 ( -2.976 0.205 4.177) 5.133 3.489 ( -6.515 -4.985 4.413) 9.315 3.798 ( -3.689 4.488 -4.449) 7.318 3.853 ( -0.167 0.384 -1.518) 1.575 4.213 ( 1.424 0.274 0.578) 1.561 4.322 ( 3.743 0.180 -0.506) 3.782 4.614 ( -1.301 -0.384 0.874) 1.613 7.697 ( -0.554 -0.562 0.054) 0.791 8.770 ( -7.544 0.416 2.836) 8.071 9.076 ( -1.762 2.830 -3.626) 4.925 9.221 ( 6.925 -3.543 -0.805) 7.821 9.586 ( 1.311 -0.832 -0.245) 1.572 10.130 ( -4.428 -0.504 -0.526) 4.488 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -0.373 -3.638 0.991) 3.789 1.230 ( -0.271 4.795 -2.871) 5.596 1.374 ( -0.322 1.882 -0.965) 2.139 1.512 ( -2.332 4.131 -2.501) 5.362 1.657 ( -4.940 -1.653 0.816) 5.272 1.925 ( -4.003 1.251 -0.636) 4.242 2.140 ( -4.309 -2.106 2.415) 5.370 2.271 ( -2.881 1.123 -0.069) 3.093 2.699 ( 3.795 -2.942 -1.241) 4.960 3.227 ( 4.669 7.650 -0.951) 9.013 3.519 ( 5.541 -3.907 4.151) 7.950 3.918 ( -1.194 -2.864 -1.746) 3.560 4.235 ( 0.078 -0.302 -0.273) 0.414 4.456 ( -1.706 -0.223 0.427) 1.772 4.544 ( 1.550 0.331 0.019) 1.585 7.674 ( 0.285 2.034 -0.245) 2.069 8.504 ( 3.908 -1.413 -0.808) 4.233 8.981 ( 2.293 -0.125 1.025) 2.515 9.383 ( -0.563 2.145 1.788) 2.849 9.656 ( -0.675 0.893 -1.399) 1.792 9.967 ( 0.827 1.896 1.253) 2.419 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 1.407 0.679 -0.000) 1.562 1.179 ( 5.086 6.543 0.000) 8.287 1.316 ( -2.896 6.069 0.000) 6.725 1.348 ( 0.701 4.329 0.000) 4.385 1.564 ( -8.323 0.894 0.000) 8.370 1.614 ( 4.789 4.545 -0.000) 6.603 1.956 ( -2.634 -3.660 -0.000) 4.510 2.268 ( 1.667 0.263 -0.000) 1.688 2.816 ( 0.075 -2.205 -0.000) 2.207 3.444 ( -5.220 -4.987 0.000) 7.219 3.818 ( 2.829 -1.503 -0.000) 3.204 3.889 ( 2.454 -3.862 -0.000) 4.576 4.267 ( -1.224 5.130 0.000) 5.274 4.284 ( 1.949 1.108 -0.000) 2.242 4.592 ( -0.692 -1.900 -0.000) 2.023 7.698 ( -0.790 -0.505 0.000) 0.937 8.832 ( -1.547 -0.742 0.000) 1.716 8.958 ( 4.747 -8.434 -0.000) 9.678 9.253 ( -3.509 3.708 0.000) 5.105 9.643 ( -1.391 5.150 0.000) 5.334 10.129 ( -0.612 -5.285 -0.000) 5.321 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -0.472 -7.317 1.492) 7.482 1.186 ( -4.077 -2.888 -2.897) 5.775 1.345 ( 0.607 2.049 -1.368) 2.537 1.400 ( 2.205 1.568 2.376) 3.601 1.599 ( 2.795 0.228 0.301) 2.821 1.813 ( 5.980 0.843 3.347) 6.905 2.019 ( 8.497 2.502 2.849) 9.305 2.240 ( -0.152 0.327 -3.212) 3.233 2.794 ( -2.847 -0.878 1.803) 3.483 3.207 ( -7.150 -6.383 2.973) 10.035 3.705 ( -5.322 0.387 -3.270) 6.258 3.931 ( 2.195 2.265 -1.948) 3.707 4.244 ( 0.174 0.450 0.021) 0.483 4.439 ( 3.048 2.721 -1.154) 4.245 4.557 ( -1.583 -1.556 1.178) 2.513 7.671 ( -0.593 -0.025 1.280) 1.411 8.640 ( -6.109 0.669 1.471) 6.319 8.945 ( -2.228 -6.741 -3.356) 7.853 9.382 ( 3.971 4.672 -0.481) 6.150 9.618 ( 1.770 0.071 2.192) 2.819 9.983 ( -4.595 -2.662 0.150) 5.313 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( -0.487 -0.520 2.712) 2.804 1.186 ( -5.764 -4.331 2.714) 7.704 1.378 ( 0.738 4.116 -4.262) 5.971 1.492 ( -1.791 2.085 1.607) 3.184 1.642 ( -4.190 1.481 -1.758) 4.779 1.880 ( -0.195 3.040 0.111) 3.049 1.971 ( -7.019 -0.852 -1.568) 7.242 2.221 ( -3.597 0.240 2.488) 4.380 2.746 ( 5.931 -3.365 -3.075) 7.481 3.438 ( 6.470 -0.971 2.895) 7.154 3.592 ( 4.353 0.435 2.354) 4.968 3.831 ( -1.160 -2.963 -3.060) 4.415 4.230 ( -0.259 0.110 -0.369) 0.464 4.423 ( -3.128 2.136 -0.022) 3.787 4.575 ( 1.833 -1.009 -0.009) 2.092 7.724 ( -0.971 2.666 0.668) 2.915 8.596 ( 7.390 -0.833 -1.696) 7.628 8.930 ( 0.846 -7.733 0.915) 7.833 9.447 ( -4.085 6.405 2.853) 8.115 9.675 ( -1.609 4.040 0.999) 4.462 10.031 ( 2.917 -0.780 1.110) 3.217 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -5.268 -1.278 0.000) 5.421 1.310 ( -2.631 -0.195 0.000) 2.639 1.392 ( 1.807 -1.942 -0.000) 2.652 1.486 ( 0.419 3.291 0.000) 3.317 1.524 ( -0.408 5.106 0.000) 5.122 1.720 ( -2.432 1.203 0.000) 2.713 1.934 ( 4.800 7.233 0.000) 8.681 2.301 ( -0.956 1.553 0.000) 1.823 2.754 ( -0.134 -2.654 -0.000) 2.658 3.186 ( -6.175 -5.990 0.000) 8.603 3.732 ( 0.253 -5.538 -0.000) 5.544 3.959 ( 2.922 1.779 -0.000) 3.421 4.279 ( -0.877 1.570 0.000) 1.799 4.437 ( 3.814 1.903 -0.000) 4.263 4.519 ( -1.107 -1.820 -0.000) 2.130 7.659 ( -0.916 -0.963 -0.000) 1.329 8.680 ( -2.540 -5.407 -0.000) 5.974 8.916 ( -1.397 -2.612 -0.000) 2.962 9.324 ( 4.919 1.921 -0.000) 5.281 9.692 ( -3.801 4.007 0.000) 5.523 9.963 ( -2.216 -5.554 -0.000) 5.980 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 2.351 -3.488 6.905) 8.085 1.054 ( -4.765 -7.960 9.263) 13.110 1.463 ( 0.640 -0.107 0.200) 0.679 1.497 ( -0.458 -1.212 -0.786) 1.515 1.664 ( -2.124 -4.087 2.831) 5.407 1.853 ( 3.666 -0.480 3.127) 4.843 2.123 ( 0.292 0.392 -2.211) 2.265 2.273 ( -1.963 -1.165 -3.296) 4.010 2.632 ( 3.862 -3.216 -4.663) 6.856 3.122 ( 2.235 -1.887 4.767) 5.593 3.673 ( -0.457 6.833 0.480) 6.865 3.934 ( -2.241 0.361 -5.233) 5.704 4.239 ( -0.078 -0.633 -0.684) 0.935 4.443 ( 2.163 -3.240 0.744) 3.966 4.565 ( -1.112 3.276 -0.403) 3.483 7.815 ( -3.250 6.467 4.079) 8.308 8.491 ( 4.622 -0.823 -2.136) 5.158 8.765 ( 0.955 -7.290 -1.792) 7.568 9.570 ( -1.243 7.526 4.503) 8.858 9.711 ( -2.335 0.891 3.965) 4.687 9.956 ( 0.782 -0.075 1.975) 2.125 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 1.267 0.649 1.453) 2.034 1.226 ( 5.483 7.431 1.305) 9.327 1.407 ( -4.227 -1.341 1.715) 4.755 1.471 ( -2.237 2.219 -0.960) 3.294 1.655 ( 0.755 3.961 4.137) 5.777 1.857 ( -4.769 2.691 -4.967) 7.393 1.968 ( -0.739 3.861 -3.506) 5.267 2.195 ( 0.049 2.621 2.888) 3.901 2.760 ( 3.309 -4.819 -2.787) 6.476 3.425 ( 1.456 -7.447 3.318) 8.282 3.593 ( -1.175 -4.095 1.234) 4.436 3.833 ( 2.926 1.573 -2.312) 4.047 4.253 ( 1.620 0.559 0.362) 1.752 4.410 ( -3.112 2.986 -0.322) 4.324 4.565 ( 0.434 -2.159 -0.522) 2.263 7.725 ( -2.567 0.963 0.745) 2.841 8.701 ( 2.961 -7.426 0.640) 8.020 8.802 ( 4.235 -1.233 -1.886) 4.797 9.414 ( -7.057 2.760 1.438) 7.713 9.763 ( -1.588 5.604 3.749) 6.927 10.001 ( 0.347 -5.072 0.231) 5.089 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -14.281 -2.141 0.000) 14.441 0.945 ( -14.149 -12.016 0.000) 18.563 1.242 ( -15.661 -9.246 0.000) 18.187 1.481 ( 3.492 -0.223 -0.000) 3.499 1.613 ( -2.575 3.990 0.000) 4.749 1.799 ( 3.744 2.500 -0.000) 4.502 2.184 ( 4.641 4.849 0.000) 6.712 2.330 ( 0.052 2.808 0.000) 2.809 2.725 ( 1.206 -1.270 -0.000) 1.751 3.013 ( -2.583 -2.411 0.000) 3.534 3.690 ( 2.756 -0.985 -0.000) 2.926 4.056 ( 2.937 1.877 -0.000) 3.486 4.284 ( -0.658 0.087 0.000) 0.663 4.419 ( -1.883 -0.770 0.000) 2.035 4.558 ( 2.677 -0.326 -0.000) 2.696 7.649 ( 0.931 0.220 -0.000) 0.957 8.553 ( -0.623 -3.836 -0.000) 3.886 8.822 ( -3.621 -0.794 0.000) 3.707 9.457 ( 4.986 -1.479 -0.000) 5.201 9.680 ( -1.178 3.253 0.000) 3.459 9.882 ( -1.002 0.016 0.000) 1.002 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 4.179 -2.249 6.437) 7.997 1.088 ( 9.144 4.950 10.249) 14.600 1.422 ( -0.892 -1.135 1.678) 2.213 1.510 ( -0.344 0.520 1.358) 1.494 1.636 ( 2.637 1.960 -0.298) 3.299 1.886 ( 3.252 -3.782 2.893) 5.766 2.142 ( 0.272 0.027 -5.040) 5.047 2.238 ( -0.440 1.667 -0.695) 1.859 2.651 ( 4.159 -3.546 -4.982) 7.395 3.113 ( 1.148 -2.129 4.897) 5.462 3.675 ( -6.318 0.218 0.043) 6.322 3.938 ( -0.791 2.644 -4.822) 5.556 4.226 ( 0.715 -0.422 -0.120) 0.839 4.451 ( 3.207 -1.872 0.164) 3.717 4.565 ( -3.176 1.073 -0.459) 3.384 7.813 ( -6.479 3.165 4.015) 8.253 8.530 ( 1.350 -4.993 -0.830) 5.238 8.720 ( 6.309 -0.504 -2.915) 6.968 9.567 ( -7.078 1.420 3.143) 7.874 9.756 ( 0.279 2.869 5.657) 6.349 9.925 ( -1.059 -1.483 1.576) 2.409 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 1.997 0.892 -0.668) 2.287 1.252 ( -5.156 -2.248 1.599) 5.847 1.417 ( -2.651 -0.075 -2.124) 3.398 1.501 ( 2.815 2.739 -1.804) 4.322 1.738 ( -2.105 4.650 1.421) 5.299 1.829 ( -3.255 3.635 0.109) 4.880 2.090 ( 1.821 5.807 -2.924) 6.752 2.303 ( 1.950 3.614 2.519) 4.818 2.701 ( 0.889 -4.026 -1.321) 4.329 3.228 ( -6.274 -5.064 -1.450) 8.192 3.507 ( 3.219 -4.862 4.292) 7.240 3.924 ( 3.047 0.917 -1.635) 3.577 4.270 ( 0.483 -1.259 1.041) 1.704 4.440 ( 0.138 2.394 -0.180) 2.404 4.524 ( -0.575 -1.027 -0.729) 1.384 7.676 ( -1.972 -0.346 -0.126) 2.006 8.548 ( 0.054 -6.178 0.764) 6.225 8.918 ( 2.418 0.895 -1.303) 2.889 9.344 ( -2.635 1.697 0.147) 3.138 9.741 ( -2.693 -2.725 2.333) 4.486 9.941 ( -0.601 0.493 -0.073) 0.781 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -15.347 0.462 0.000) 15.354 0.796 ( -17.129 -0.138 0.000) 17.130 1.122 ( -20.769 -0.406 0.000) 20.773 1.459 ( 3.215 -1.505 -0.000) 3.550 1.656 ( -1.817 -0.005 0.000) 1.817 1.850 ( 0.654 1.819 0.000) 1.933 2.241 ( 3.276 0.673 -0.000) 3.345 2.342 ( 1.350 -2.004 -0.000) 2.416 2.727 ( 0.835 1.457 0.000) 1.679 2.979 ( -1.611 -0.622 0.000) 1.727 3.680 ( 4.448 0.045 -0.000) 4.448 4.077 ( 3.510 -0.066 -0.000) 3.511 4.272 ( -0.124 -0.820 -0.000) 0.829 4.436 ( -2.883 1.221 0.000) 3.130 4.542 ( 2.492 -0.190 -0.000) 2.499 7.652 ( 1.560 -0.049 -0.000) 1.561 8.505 ( 0.161 -0.142 -0.000) 0.215 8.811 ( -3.988 -0.285 0.000) 3.998 9.450 ( 2.101 1.366 -0.000) 2.507 9.704 ( 3.423 -0.990 -0.000) 3.564 9.893 ( -1.734 -0.002 0.000) 1.734 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 0.000 0.000 20.616) 20.616 0.460 ( 0.000 0.000 20.616) 20.616 0.626 ( 0.000 0.000 28.589) 28.589 1.515 ( -0.000 -0.000 -0.251) 0.251 1.515 ( -0.000 -0.000 -0.251) 0.251 1.887 ( -0.000 -0.000 -4.644) 4.644 2.340 ( -0.000 -0.000 -4.269) 4.269 2.340 ( -0.000 -0.000 -4.269) 4.269 2.627 ( -0.000 -0.000 -7.957) 7.957 3.033 ( 0.000 0.000 5.771) 5.771 3.834 ( 0.000 0.000 2.875) 2.875 4.157 ( -0.000 -0.000 -4.572) 4.572 4.199 ( 0.000 0.000 0.168) 0.168 4.199 ( 0.000 0.000 0.168) 0.168 4.733 ( -0.000 -0.000 -0.900) 0.900 8.264 ( 0.000 0.000 0.281) 0.281 8.475 ( -0.000 -0.000 -2.069) 2.069 8.475 ( -0.000 -0.000 -2.069) 2.069 9.544 ( 0.000 0.000 6.973) 6.973 9.544 ( 0.000 0.000 6.973) 6.973 10.023 ( -0.000 -0.000 -0.840) 0.840 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 4.583 0.198 8.473) 9.635 1.154 ( 8.237 -1.607 10.767) 13.651 1.425 ( 1.756 2.060 2.011) 3.372 1.505 ( 2.543 -0.509 1.408) 2.951 1.669 ( 4.896 1.147 0.882) 5.106 1.820 ( 2.643 -1.291 3.144) 4.306 2.127 ( -0.797 -0.835 -3.486) 3.672 2.277 ( 1.745 1.459 -4.447) 4.995 2.599 ( 3.770 -0.907 -5.301) 6.568 3.097 ( -0.198 0.290 4.282) 4.297 3.677 ( -8.197 -0.001 0.400) 8.206 3.966 ( -0.935 -0.344 -4.797) 4.900 4.231 ( 0.561 0.775 -0.139) 0.966 4.421 ( 4.726 -0.448 0.111) 4.748 4.577 ( -4.091 -0.012 -0.258) 4.100 7.853 ( -8.602 0.153 4.547) 9.731 8.454 ( 0.904 -1.399 -1.802) 2.454 8.737 ( 7.508 1.580 -2.422) 8.046 9.578 ( -7.010 0.040 5.070) 8.651 9.764 ( -2.012 -1.953 4.222) 5.068 9.930 ( -0.269 1.561 1.864) 2.446 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 1.564 -0.076 1.571) 2.218 1.239 ( -3.853 -0.011 -3.803) 5.413 1.385 ( -4.257 -1.704 -1.849) 4.944 1.527 ( -1.015 0.307 -4.137) 4.270 1.758 ( 1.417 -3.118 1.712) 3.829 1.923 ( -3.789 4.051 1.649) 5.787 2.164 ( 1.965 1.328 1.573) 2.847 2.330 ( 1.183 -1.517 -0.344) 1.954 2.656 ( 2.539 0.063 -0.485) 2.585 3.174 ( -6.856 0.087 -0.730) 6.895 3.456 ( 3.324 0.285 3.777) 5.040 3.933 ( 3.037 -0.180 -2.254) 3.786 4.243 ( 0.320 -0.999 0.401) 1.123 4.469 ( -0.038 0.449 0.044) 0.452 4.521 ( -0.247 0.597 -0.062) 0.649 7.672 ( -2.360 -0.079 -0.214) 2.371 8.472 ( 0.934 -1.043 0.008) 1.400 8.942 ( 1.037 1.525 -0.254) 1.862 9.374 ( -2.415 1.174 0.797) 2.801 9.679 ( -1.627 -2.213 -0.070) 2.748 9.962 ( -1.471 0.539 1.287) 2.027 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 5.483 6.500 4.828) 9.779 1.030 ( 9.998 10.118 -8.146) 16.392 1.420 ( 1.677 -2.801 0.991) 3.412 1.464 ( -1.873 -3.542 0.414) 4.028 1.592 ( 0.303 0.388 2.763) 2.807 1.813 ( -3.830 1.197 4.408) 5.960 2.102 ( -6.044 -4.578 2.786) 8.078 2.252 ( 1.003 -1.853 -2.038) 2.932 2.760 ( 0.973 2.400 -0.172) 2.595 3.099 ( 4.944 4.037 2.554) 6.875 3.694 ( 0.318 0.971 -1.883) 2.142 3.979 ( -1.946 -2.402 -2.917) 4.251 4.254 ( 0.530 -0.600 -1.045) 1.317 4.465 ( 0.031 1.111 0.150) 1.122 4.543 ( -1.206 -0.952 0.486) 1.611 7.682 ( -0.982 -1.085 2.892) 3.241 8.621 ( 3.315 3.091 -0.039) 4.532 8.832 ( 3.465 3.218 -2.528) 5.362 9.472 ( -6.507 -3.077 0.638) 7.226 9.624 ( 1.607 -0.876 1.811) 2.575 9.933 ( 2.324 1.849 1.554) 3.352 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 0.493 0.644 0.513) 0.960 1.228 ( 3.858 1.406 -2.851) 4.999 1.371 ( -4.650 -6.383 0.398) 7.907 1.440 ( -0.061 -1.295 0.178) 1.309 1.595 ( -2.136 -4.391 -1.096) 5.005 1.826 ( 3.549 -3.720 1.829) 5.457 2.049 ( 0.194 -4.631 -0.481) 4.660 2.117 ( -1.202 -7.927 0.939) 8.072 2.833 ( 0.374 5.684 -0.040) 5.696 3.402 ( -1.420 8.827 -1.054) 9.003 3.568 ( 1.625 6.379 1.466) 6.744 3.899 ( -0.699 -2.431 -0.412) 2.563 4.253 ( 0.349 -0.351 -1.172) 1.272 4.385 ( -0.235 -3.786 0.748) 3.866 4.581 ( 0.111 2.336 0.453) 2.382 7.687 ( -0.024 0.577 -0.052) 0.580 8.666 ( 1.021 8.255 -2.461) 8.674 8.964 ( -1.688 0.676 3.401) 3.856 9.307 ( 0.451 -3.179 0.890) 3.332 9.661 ( 0.707 -3.284 -2.351) 4.100 10.013 ( -0.457 5.279 0.490) 5.322 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 1.041 10.890 0.000) 10.939 1.158 ( 4.607 4.246 -0.000) 6.265 1.321 ( 3.849 -0.624 -0.000) 3.899 1.408 ( -2.731 1.143 0.000) 2.961 1.656 ( -4.261 3.601 0.000) 5.579 1.890 ( -3.169 1.638 0.000) 3.568 2.160 ( -6.509 0.146 0.000) 6.511 2.257 ( -1.572 -0.207 0.000) 1.586 2.741 ( 1.667 -1.718 -0.000) 2.394 3.068 ( 3.955 5.215 0.000) 6.545 3.638 ( 4.192 -2.764 -0.000) 5.021 3.983 ( -1.074 -4.018 -0.000) 4.159 4.247 ( -0.252 -0.922 -0.000) 0.956 4.494 ( -0.654 -1.764 -0.000) 1.881 4.512 ( 1.125 1.620 0.000) 1.972 7.639 ( 0.537 0.384 -0.000) 0.660 8.527 ( 3.576 -1.399 -0.000) 3.839 8.930 ( 2.154 5.508 0.000) 5.914 9.424 ( 1.004 -3.796 -0.000) 3.926 9.626 ( -1.991 -0.003 0.000) 1.991 9.931 ( 0.425 2.681 0.000) 2.714 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -0.058 3.383 2.036) 3.948 1.246 ( 1.675 -2.979 0.801) 3.510 1.316 ( -2.166 -2.346 -2.260) 3.912 1.388 ( 0.429 -5.811 2.768) 6.451 1.530 ( -3.632 -0.405 1.915) 4.125 1.719 ( -2.807 0.823 0.018) 2.925 1.887 ( -2.809 -2.871 2.287) 4.622 2.219 ( -2.188 -2.110 -6.529) 7.202 2.850 ( 2.301 2.490 3.629) 4.967 3.362 ( 7.758 6.957 4.354) 11.293 3.789 ( 1.730 4.366 -4.119) 6.246 3.893 ( -1.069 -3.057 -1.898) 3.754 4.237 ( -0.150 -1.567 -0.151) 1.581 4.361 ( -4.211 -3.298 -0.733) 5.399 4.588 ( 1.401 1.988 1.351) 2.781 7.685 ( 0.716 0.636 0.542) 1.100 8.766 ( 5.937 1.525 2.167) 6.502 8.985 ( 0.923 6.702 -3.657) 7.691 9.271 ( -5.510 -4.244 0.593) 6.980 9.606 ( 0.399 -2.574 -0.286) 2.620 10.078 ( 3.979 4.296 0.071) 5.856 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -3.805 2.493 2.152) 5.032 1.175 ( -3.784 2.907 4.133) 6.313 1.350 ( 3.273 -2.808 -3.492) 5.549 1.433 ( 3.647 -1.245 -0.007) 3.853 1.541 ( 2.757 -1.321 -1.369) 3.350 1.792 ( 0.277 -3.706 -5.117) 6.324 1.983 ( 4.302 -3.680 -2.888) 6.355 2.036 ( 5.531 -4.946 6.312) 9.741 2.895 ( -3.345 3.147 0.306) 4.602 3.484 ( -7.110 8.169 -6.249) 12.503 3.689 ( -3.191 1.058 4.440) 5.569 3.850 ( 1.979 -0.489 1.690) 2.648 4.233 ( 0.321 -0.823 0.170) 0.899 4.351 ( 3.551 -3.242 0.198) 4.812 4.608 ( -1.487 1.417 -0.327) 2.080 7.698 ( 0.047 -0.034 -0.620) 0.622 8.802 ( -6.438 4.094 0.123) 7.631 8.915 ( -1.354 4.271 1.359) 4.682 9.294 ( 5.159 -5.561 -1.646) 7.762 9.612 ( 1.845 -2.271 -1.030) 3.102 10.084 ( -3.405 3.640 -0.479) 5.007 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( -2.312 -3.519 -0.000) 4.211 1.221 ( 3.137 4.218 0.000) 5.256 1.335 ( -6.855 -2.434 0.000) 7.274 1.387 ( -5.656 1.726 0.000) 5.914 1.595 ( -3.648 1.005 0.000) 3.784 1.821 ( -0.381 2.367 0.000) 2.397 1.992 ( -9.696 0.585 0.000) 9.713 2.275 ( 0.311 -0.399 -0.000) 0.506 2.753 ( 3.535 -1.567 -0.000) 3.867 3.321 ( 5.746 7.714 0.000) 9.619 3.721 ( 8.095 -2.903 -0.000) 8.600 3.877 ( -1.160 -4.297 -0.000) 4.450 4.226 ( -0.655 -0.467 0.000) 0.804 4.410 ( -3.477 -0.879 0.000) 3.587 4.573 ( 1.521 0.965 -0.000) 1.801 7.682 ( 0.736 1.798 0.000) 1.943 8.598 ( 6.324 -1.245 -0.000) 6.445 9.059 ( 3.294 -1.559 -0.000) 3.645 9.363 ( -4.532 3.253 0.000) 5.579 9.613 ( -1.524 1.963 0.000) 2.485 10.036 ( 4.567 1.612 -0.000) 4.843 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -0.000 -0.000 8.361) 8.361 1.140 ( -0.000 -0.000 2.753) 2.753 1.262 ( -0.000 -0.000 0.226) 0.226 1.305 ( -0.000 -0.000 2.229) 2.229 1.551 ( -0.000 -0.000 -1.712) 1.712 1.633 ( 0.000 -0.000 7.344) 7.344 1.924 ( -0.000 -0.000 -6.095) 6.095 2.135 ( -0.000 -0.000 -10.727) 10.727 2.906 ( -0.000 -0.000 4.528) 4.528 3.570 ( -0.000 -0.000 5.987) 5.987 3.790 ( -0.000 -0.000 -1.642) 1.642 3.899 ( -0.000 -0.000 -5.801) 5.801 4.192 ( -0.000 -0.000 0.073) 0.073 4.277 ( -0.000 -0.000 0.280) 0.280 4.628 ( -0.000 -0.000 1.043) 1.043 7.703 ( -0.000 -0.000 -0.002) 0.002 8.873 ( -0.000 -0.000 3.674) 3.674 9.107 ( -0.000 0.000 0.316) 0.316 9.110 ( 0.000 -0.000 -5.037) 5.037 9.573 ( -0.000 -0.000 -0.909) 0.909 10.179 ( -0.000 -0.000 -0.522) 0.522 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( -3.519 1.170 0.000) 3.709 1.120 ( -0.026 1.685 0.000) 1.685 1.342 ( 0.570 5.161 0.000) 5.192 1.394 ( -4.708 3.797 0.000) 6.048 1.569 ( -0.715 6.017 0.000) 6.059 1.765 ( -10.360 0.794 0.000) 10.390 1.950 ( 2.999 -1.014 -0.000) 3.166 2.241 ( 0.542 -1.562 -0.000) 1.653 2.789 ( 2.656 -2.269 -0.000) 3.493 3.502 ( -0.150 0.395 0.000) 0.423 3.768 ( 3.007 -5.582 -0.000) 6.341 3.800 ( 4.405 -2.724 -0.000) 5.180 4.230 ( 0.996 1.796 0.000) 2.054 4.349 ( -4.001 2.333 0.000) 4.631 4.595 ( 0.488 -1.224 -0.000) 1.317 7.713 ( -0.724 0.824 0.000) 1.097 8.735 ( 7.947 0.050 -0.000) 7.947 8.945 ( -0.838 -9.557 -0.000) 9.593 9.361 ( -6.366 4.759 0.000) 7.949 9.667 ( -1.032 6.111 0.000) 6.198 10.105 ( 2.668 -3.697 -0.000) 4.560 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -0.925 -0.829 4.520) 4.687 1.307 ( -3.606 0.815 2.671) 4.561 1.374 ( -1.194 -0.271 -3.010) 3.249 1.527 ( -2.904 -1.399 0.820) 3.326 1.679 ( 0.534 2.287 -3.807) 4.473 1.932 ( -4.183 -0.832 1.115) 4.409 2.089 ( -4.098 -2.282 0.938) 4.783 2.276 ( -0.970 -0.893 -0.239) 1.340 2.625 ( 4.839 -4.297 -2.836) 7.066 3.304 ( 5.802 -2.180 4.448) 7.629 3.526 ( 2.155 6.493 1.159) 6.939 3.859 ( -1.419 -2.645 -3.929) 4.944 4.234 ( -0.112 0.059 -0.240) 0.271 4.473 ( -1.634 1.404 0.033) 2.155 4.535 ( 1.838 -1.000 0.201) 2.102 7.747 ( -1.123 5.089 1.007) 5.308 8.476 ( 4.020 -1.316 -1.139) 4.381 8.900 ( 1.967 -6.818 0.030) 7.096 9.495 ( -0.793 7.600 3.097) 8.245 9.705 ( -1.322 3.882 0.539) 4.136 9.996 ( 0.583 0.903 1.953) 2.229 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 0.718 2.204 0.000) 2.318 1.311 ( 3.381 3.909 0.000) 5.168 1.407 ( -1.120 1.270 0.000) 1.693 1.421 ( -0.745 2.775 0.000) 2.873 1.625 ( -6.724 5.236 0.000) 8.522 1.739 ( 1.426 6.698 0.000) 6.848 1.913 ( -1.991 1.802 0.000) 2.686 2.287 ( 2.333 1.845 -0.000) 2.975 2.755 ( 0.373 -3.514 -0.000) 3.534 3.324 ( -7.116 -6.255 0.000) 9.474 3.700 ( 2.821 -7.311 -0.000) 7.836 3.886 ( 4.243 0.980 -0.000) 4.354 4.296 ( 0.368 0.256 -0.000) 0.449 4.370 ( 1.000 4.270 0.000) 4.385 4.546 ( -1.144 -2.294 -0.000) 2.564 7.686 ( -1.767 -0.636 0.000) 1.878 8.722 ( -1.353 -8.907 -0.000) 9.009 8.883 ( 4.671 0.294 -0.000) 4.681 9.309 ( -3.565 2.091 0.000) 4.133 9.760 ( -2.908 5.261 0.000) 6.011 9.995 ( -0.880 -6.860 -0.000) 6.916 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -3.499 1.403 8.369) 9.179 1.147 ( 1.418 2.304 3.339) 4.297 1.456 ( 0.348 2.858 -1.270) 3.147 1.502 ( -0.601 -0.524 1.177) 1.422 1.653 ( -1.623 -0.368 2.048) 2.638 1.912 ( 0.188 0.370 -0.763) 0.868 1.988 ( -2.362 2.133 -6.392) 7.140 2.223 ( -1.978 -0.357 -0.690) 2.125 2.659 ( 6.337 -4.935 -2.687) 8.470 3.331 ( 5.950 -6.605 5.958) 10.701 3.658 ( -3.394 2.862 0.845) 4.519 3.795 ( 0.426 0.460 -4.333) 4.378 4.232 ( 0.448 -0.025 -0.060) 0.452 4.468 ( -1.950 1.558 -0.112) 2.499 4.545 ( 1.189 -1.398 -0.347) 1.868 7.791 ( -3.922 3.847 1.297) 5.645 8.581 ( 7.164 -1.104 -1.189) 7.346 8.762 ( 0.991 -7.778 -0.377) 7.850 9.558 ( -6.454 4.396 2.270) 8.132 9.784 ( -0.627 6.007 4.069) 7.282 9.998 ( -0.164 -2.253 1.090) 2.508 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( -9.196 0.316 0.000) 9.201 1.198 ( -10.124 -7.740 0.000) 12.744 1.336 ( 3.236 -2.923 -0.000) 4.361 1.505 ( -0.484 -0.914 -0.000) 1.034 1.630 ( -3.511 4.464 0.000) 5.680 1.808 ( -3.874 5.644 0.000) 6.846 2.101 ( 3.719 7.679 0.000) 8.532 2.345 ( -1.032 1.832 0.000) 2.102 2.703 ( 0.900 -1.876 -0.000) 2.081 3.081 ( -4.552 -4.079 0.000) 6.112 3.631 ( 3.018 -3.888 -0.000) 4.922 3.987 ( 3.945 0.898 -0.000) 4.046 4.290 ( 0.019 -0.711 -0.000) 0.711 4.448 ( -0.357 0.569 0.000) 0.672 4.510 ( 1.247 0.046 -0.000) 1.248 7.642 ( -0.477 -0.615 -0.000) 0.778 8.560 ( -0.065 -5.277 -0.000) 5.277 8.895 ( -2.907 -0.152 0.000) 2.911 9.356 ( 3.809 1.484 -0.000) 4.088 9.718 ( -2.249 -2.119 0.000) 3.090 9.909 ( -1.546 0.877 0.000) 1.778 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -1.243 -0.941 15.134) 15.214 0.926 ( 4.393 -1.467 12.745) 13.561 1.385 ( 4.440 -5.749 6.390) 9.675 1.518 ( 0.765 1.055 -0.261) 1.329 1.581 ( 1.674 -3.600 1.784) 4.353 1.808 ( 3.090 -2.526 1.369) 4.219 2.156 ( -1.008 2.221 -5.819) 6.310 2.241 ( -0.108 -1.542 -4.805) 5.048 2.558 ( 4.324 -3.653 -6.513) 8.629 3.112 ( -0.557 0.425 3.813) 3.877 3.783 ( -3.714 3.494 0.943) 5.186 3.970 ( -2.291 3.029 -4.872) 6.177 4.218 ( -0.033 -1.189 -0.293) 1.225 4.363 ( 4.839 -4.143 0.501) 6.390 4.630 ( -2.670 2.669 -0.974) 3.899 7.965 ( -7.880 7.635 4.719) 11.944 8.474 ( 3.719 -1.112 -2.041) 4.386 8.623 ( 3.241 -5.860 -3.468) 7.541 9.692 ( -4.154 2.341 5.428) 7.225 9.728 ( 1.028 2.225 7.906) 8.277 9.957 ( -1.356 0.190 1.106) 1.760 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 1.698 0.954 3.665) 4.150 1.344 ( -2.776 -0.864 -0.294) 2.922 1.389 ( 3.100 4.179 2.883) 5.949 1.517 ( -2.424 1.725 -2.466) 3.865 1.716 ( 3.385 1.767 4.260) 5.721 1.900 ( -2.313 2.597 -1.271) 3.702 2.061 ( 0.852 4.220 -4.304) 6.087 2.248 ( 3.018 2.095 0.124) 3.676 2.657 ( 3.585 -4.793 -2.147) 6.359 3.286 ( 1.795 -5.382 4.722) 7.382 3.525 ( -5.978 -2.380 0.381) 6.445 3.868 ( 2.192 1.422 -3.224) 4.150 4.252 ( 1.144 -0.560 0.575) 1.397 4.460 ( -1.617 1.758 -0.316) 2.410 4.527 ( 0.218 -1.344 -0.382) 1.414 7.747 ( -4.908 1.083 1.109) 5.147 8.541 ( 0.718 -6.879 0.034) 6.916 8.815 ( 6.740 1.595 -1.487) 7.084 9.459 ( -7.774 1.842 1.520) 8.132 9.809 ( -3.825 -2.245 3.308) 5.533 9.950 ( -0.234 1.207 1.074) 1.633 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -9.936 0.528 0.000) 9.950 1.099 ( -11.973 -0.782 0.000) 11.999 1.294 ( 2.549 -0.714 -0.000) 2.647 1.466 ( -1.830 -2.583 -0.000) 3.166 1.691 ( -5.145 0.997 0.000) 5.241 1.895 ( -3.351 2.326 0.000) 4.079 2.204 ( 1.081 1.836 0.000) 2.130 2.330 ( -0.280 -3.494 -0.000) 3.505 2.701 ( 1.705 1.686 -0.000) 2.397 3.032 ( -4.130 -0.504 0.000) 4.160 3.590 ( 4.309 0.155 -0.000) 4.312 3.995 ( 4.500 -0.073 -0.000) 4.500 4.263 ( 0.789 -1.345 -0.000) 1.559 4.479 ( -0.328 1.938 0.000) 1.965 4.504 ( 0.084 -0.438 -0.000) 0.446 7.635 ( -0.196 -0.102 0.000) 0.220 8.495 ( 0.833 -0.779 -0.000) 1.140 8.901 ( -4.145 0.738 0.000) 4.211 9.390 ( 2.920 1.859 -0.000) 3.462 9.663 ( 0.629 -2.226 -0.000) 2.313 9.934 ( -2.254 0.369 0.000) 2.284 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -1.792 0.451 16.173) 16.278 0.968 ( 9.133 -0.782 13.601) 16.401 1.295 ( 8.412 0.445 13.766) 16.139 1.504 ( -0.750 -0.567 -0.076) 0.943 1.564 ( 4.562 0.656 0.933) 4.702 1.782 ( 0.798 -0.141 -1.275) 1.511 2.172 ( -3.015 -0.618 -6.378) 7.082 2.237 ( 1.974 0.790 -6.469) 6.810 2.510 ( 4.442 -0.255 -7.087) 8.368 3.119 ( -1.405 0.030 3.541) 3.809 3.818 ( -4.968 0.112 -0.041) 4.970 4.010 ( -3.544 -0.429 -3.451) 4.966 4.214 ( 0.909 0.873 -0.014) 1.260 4.303 ( 6.544 -0.551 0.403) 6.579 4.659 ( -3.520 0.002 -1.362) 3.774 8.067 ( -12.126 0.173 4.074) 12.793 8.434 ( 0.929 -1.151 -2.334) 2.763 8.576 ( 8.482 1.062 -3.701) 9.315 9.695 ( -4.046 0.136 8.529) 9.441 9.764 ( 1.718 -0.623 7.725) 7.938 9.965 ( -2.701 0.398 0.051) 2.731 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 1.409 -0.141 5.021) 5.217 1.325 ( -4.541 -0.114 -2.624) 5.246 1.416 ( 2.101 -1.683 1.719) 3.194 1.559 ( -1.359 1.714 -3.248) 3.916 1.696 ( 3.867 -2.978 0.416) 4.899 1.971 ( -0.093 1.973 3.533) 4.048 2.117 ( 1.881 1.252 -0.408) 2.296 2.270 ( 4.605 0.449 -1.225) 4.786 2.589 ( 4.157 -1.329 -2.680) 5.122 3.233 ( 1.797 0.576 4.423) 4.809 3.502 ( -8.048 0.116 0.670) 8.077 3.880 ( 1.806 -0.346 -3.943) 4.350 4.239 ( 0.165 -0.516 0.240) 0.593 4.484 ( -0.273 0.615 0.097) 0.680 4.513 ( 0.029 0.011 -0.189) 0.192 7.760 ( -6.209 0.021 1.227) 6.329 8.449 ( 1.306 -1.690 -0.666) 2.237 8.856 ( 6.641 2.230 -0.768) 7.047 9.490 ( -8.082 1.039 2.253) 8.454 9.744 ( -4.557 -2.814 1.238) 5.497 9.985 ( -0.717 1.134 2.448) 2.792 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 1.108 2.556 0.699) 2.872 1.248 ( -3.131 -3.417 1.227) 4.794 1.279 ( 3.487 0.264 -3.951) 5.277 1.398 ( -1.885 -2.686 -0.146) 3.284 1.518 ( -0.322 -2.189 1.400) 2.618 1.782 ( 1.423 -0.096 0.636) 1.561 1.937 ( -0.626 -5.966 -2.225) 6.398 1.972 ( -0.015 -5.658 2.102) 6.036 2.929 ( 0.051 3.377 0.018) 3.378 3.583 ( -0.822 8.390 -1.475) 8.559 3.693 ( 1.426 5.333 2.239) 5.957 3.843 ( -0.763 -3.167 -0.731) 3.339 4.227 ( 0.300 -2.199 -0.822) 2.367 4.310 ( -0.201 -2.901 0.633) 2.976 4.624 ( 0.019 1.639 0.139) 1.645 7.698 ( -0.003 0.473 -0.017) 0.473 8.846 ( 0.744 9.007 -3.759) 9.789 8.976 ( -1.088 0.469 4.895) 5.037 9.215 ( 0.298 -5.808 -0.332) 5.825 9.591 ( 0.109 -2.870 -0.925) 3.017 10.122 ( -0.058 4.547 0.108) 4.549 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( -0.929 -3.187 -0.000) 3.319 1.175 ( 0.493 5.210 0.000) 5.234 1.411 ( 3.151 5.582 0.000) 6.410 1.428 ( -2.327 1.036 0.000) 2.548 1.677 ( -6.415 -1.436 0.000) 6.574 1.915 ( -5.625 0.889 0.000) 5.695 2.172 ( -6.291 -0.241 0.000) 6.295 2.266 ( -0.186 0.721 0.000) 0.744 2.684 ( 2.846 -3.846 -0.000) 4.785 3.217 ( 4.233 8.951 0.000) 9.901 3.573 ( 5.841 -3.488 -0.000) 6.803 3.893 ( -0.503 -4.646 -0.000) 4.673 4.233 ( -0.251 -0.381 -0.000) 0.456 4.462 ( -1.470 -0.582 0.000) 1.581 4.543 ( 1.360 0.718 -0.000) 1.538 7.671 ( 0.302 2.864 0.000) 2.880 8.495 ( 3.417 -1.620 -0.000) 3.781 8.992 ( 3.084 -0.720 -0.000) 3.167 9.407 ( -0.082 3.101 0.000) 3.102 9.639 ( -1.032 1.746 0.000) 2.028 9.984 ( 0.524 2.324 0.000) 2.382 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -1.738 3.750 0.000) 4.133 1.225 ( -9.278 -5.047 0.000) 10.561 1.305 ( 2.345 5.129 0.000) 5.639 1.494 ( -3.235 3.852 0.000) 5.031 1.617 ( -2.957 2.121 0.000) 3.639 1.860 ( 1.627 1.379 -0.000) 2.133 1.983 ( -8.550 -1.777 0.000) 8.732 2.247 ( -1.024 -2.083 -0.000) 2.321 2.707 ( 5.312 -2.946 -0.000) 6.074 3.459 ( 4.015 3.887 -0.000) 5.588 3.643 ( 6.356 -2.748 -0.000) 6.924 3.787 ( -0.709 -4.271 -0.000) 4.329 4.226 ( -0.260 0.301 0.000) 0.398 4.423 ( -3.083 1.798 0.000) 3.569 4.574 ( 1.520 -0.915 -0.000) 1.774 7.731 ( -1.131 3.047 0.000) 3.250 8.578 ( 7.046 -0.679 -0.000) 7.079 8.941 ( 1.259 -8.384 -0.000) 8.478 9.481 ( -4.583 6.195 0.000) 7.705 9.687 ( -1.020 5.727 0.000) 5.817 10.045 ( 2.501 -0.703 -0.000) 2.598 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -3.444 1.821 0.000) 3.896 1.235 ( 3.262 7.162 0.000) 7.870 1.424 ( -2.711 1.011 0.000) 2.893 1.459 ( -0.084 3.465 0.000) 3.466 1.703 ( 0.726 5.705 0.000) 5.751 1.788 ( -7.675 2.257 0.000) 8.000 1.933 ( 0.920 0.752 -0.000) 1.188 2.226 ( 2.832 0.211 -0.000) 2.839 2.725 ( 2.870 -3.916 -0.000) 4.855 3.449 ( -3.617 -4.910 -0.000) 6.099 3.633 ( 2.340 -6.231 -0.000) 6.656 3.799 ( 3.943 1.310 -0.000) 4.154 4.258 ( 2.013 0.792 -0.000) 2.163 4.407 ( -3.042 2.881 0.000) 4.190 4.558 ( 0.064 -2.096 -0.000) 2.097 7.733 ( -2.903 1.172 0.000) 3.131 8.706 ( 4.704 -6.433 -0.000) 7.969 8.783 ( 2.572 -2.371 -0.000) 3.498 9.432 ( -7.517 2.579 0.000) 7.947 9.809 ( -1.818 6.832 0.000) 7.070 10.002 ( -0.102 -5.740 -0.000) 5.741 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 0.482 4.122 9.728) 10.576 1.226 ( -7.199 -5.633 6.776) 11.378 1.431 ( 1.364 3.648 -3.098) 4.977 1.492 ( 0.110 -1.943 1.581) 2.508 1.684 ( 0.735 -2.269 -2.429) 3.405 1.900 ( -0.994 -1.411 1.917) 2.579 2.056 ( -3.423 -1.359 -4.175) 5.568 2.229 ( 2.306 -3.553 -0.369) 4.252 2.529 ( 5.222 -4.991 -4.240) 8.376 3.225 ( 3.912 -3.826 4.407) 7.026 3.688 ( 0.220 6.878 0.412) 6.894 3.831 ( -3.328 1.054 -3.680) 5.072 4.231 ( -0.176 -0.466 -0.194) 0.535 4.462 ( 1.991 -2.964 1.102) 3.737 4.545 ( -0.925 2.319 -1.351) 2.838 7.875 ( -3.831 7.249 1.630) 8.359 8.453 ( 4.661 -0.893 -1.278) 4.914 8.736 ( 1.680 -8.707 -0.853) 8.909 9.656 ( -2.831 7.708 3.050) 8.760 9.802 ( -1.461 5.106 3.683) 6.463 10.004 ( -0.095 -0.165 2.318) 2.326 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 0.049 1.897 0.000) 1.897 1.299 ( -1.951 -3.590 -0.000) 4.086 1.388 ( -5.920 -2.903 0.000) 6.594 1.447 ( 2.272 0.793 -0.000) 2.407 1.748 ( -5.036 5.408 0.000) 7.389 1.865 ( -0.812 5.759 0.000) 5.816 2.038 ( 2.243 8.004 0.000) 8.313 2.336 ( 2.526 2.174 -0.000) 3.333 2.683 ( 1.349 -3.158 -0.000) 3.434 3.210 ( -7.928 -4.401 0.000) 9.067 3.566 ( 3.338 -5.320 -0.000) 6.281 3.899 ( 4.349 0.313 -0.000) 4.360 4.283 ( 0.793 -1.548 -0.000) 1.740 4.438 ( 0.199 2.421 0.000) 2.429 4.515 ( -0.819 -0.534 0.000) 0.977 7.675 ( -2.826 -0.403 0.000) 2.854 8.556 ( 0.427 -6.562 -0.000) 6.576 8.903 ( 2.743 1.379 -0.000) 3.070 9.347 ( -3.517 1.803 0.000) 3.952 9.771 ( -3.134 -4.675 -0.000) 5.628 9.940 ( -1.358 2.115 0.000) 2.513 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( -3.122 0.196 9.288) 9.801 1.259 ( 5.732 6.158 5.055) 9.815 1.443 ( -2.681 -2.197 1.018) 3.613 1.533 ( 0.869 2.155 -0.979) 2.521 1.637 ( 3.278 -1.263 2.095) 4.090 1.917 ( 0.342 0.755 0.174) 0.847 2.034 ( 1.860 2.224 -4.813) 5.619 2.200 ( 1.753 -1.877 -2.992) 3.943 2.555 ( 6.193 -4.837 -3.092) 8.445 3.219 ( 3.327 -3.830 4.584) 6.838 3.674 ( -6.693 -0.159 -0.524) 6.715 3.851 ( -1.139 3.360 -2.815) 4.529 4.229 ( 1.005 -0.108 0.255) 1.043 4.459 ( 2.405 -1.869 0.640) 3.113 4.545 ( -2.318 0.934 -1.338) 2.834 7.872 ( -7.195 3.698 1.656) 8.258 8.512 ( 2.410 -5.666 -0.761) 6.204 8.673 ( 6.580 -0.469 -1.406) 6.745 9.632 ( -8.610 2.927 2.481) 9.426 9.878 ( -2.227 1.577 5.194) 5.867 9.960 ( -1.182 -0.193 1.403) 1.845 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -0.086 1.173 0.000) 1.176 1.217 ( -3.076 -3.697 -0.000) 4.809 1.356 ( -7.420 0.716 0.000) 7.454 1.454 ( 0.824 -0.254 -0.000) 0.863 1.781 ( -0.803 -2.372 -0.000) 2.505 1.957 ( -3.147 2.077 0.000) 3.771 2.170 ( 2.527 4.366 0.000) 5.044 2.331 ( 1.143 -3.202 -0.000) 3.400 2.650 ( 3.569 0.206 -0.000) 3.575 3.166 ( -8.625 0.313 0.000) 8.631 3.508 ( 3.446 0.153 -0.000) 3.449 3.900 ( 4.529 -0.195 -0.000) 4.533 4.248 ( 0.517 -1.390 -0.000) 1.483 4.470 ( -0.001 0.630 0.000) 0.630 4.520 ( -0.402 0.833 0.000) 0.925 7.669 ( -3.354 -0.127 0.000) 3.357 8.473 ( 1.321 -1.455 -0.000) 1.965 8.938 ( 1.370 2.163 0.000) 2.561 9.384 ( -3.352 1.769 0.000) 3.791 9.678 ( -2.242 -3.343 -0.000) 4.026 9.980 ( -2.088 0.851 0.000) 2.255 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 0.000 0.000 16.000) 16.000 0.854 ( 0.000 0.000 16.000) 16.000 1.181 ( 0.000 0.000 22.064) 22.064 1.513 ( 0.000 0.000 0.302) 0.302 1.513 ( 0.000 0.000 0.302) 0.302 1.778 ( -0.000 -0.000 -3.842) 3.842 2.213 ( -0.000 -0.000 -7.358) 7.358 2.213 ( -0.000 -0.000 -7.358) 7.358 2.454 ( -0.000 -0.000 -7.859) 7.859 3.136 ( 0.000 0.000 3.361) 3.361 3.867 ( -0.000 -0.000 -2.096) 2.096 4.079 ( -0.000 -0.000 -0.129) 0.129 4.203 ( 0.000 0.000 0.140) 0.140 4.203 ( 0.000 0.000 0.140) 0.140 4.699 ( -0.000 -0.000 -2.335) 2.335 8.270 ( 0.000 0.000 0.236) 0.236 8.423 ( -0.000 -0.000 -2.504) 2.504 8.423 ( -0.000 -0.000 -2.504) 2.504 9.736 ( 0.000 0.000 10.262) 10.262 9.736 ( 0.000 0.000 10.262) 10.262 10.000 ( -0.000 -0.000 -1.253) 1.253 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -2.514 0.532 10.429) 10.741 1.323 ( 5.932 -0.820 4.132) 7.275 1.417 ( -3.475 -0.196 -1.012) 3.625 1.531 ( 3.584 -3.059 1.507) 4.947 1.631 ( 2.530 2.442 -3.528) 4.981 1.935 ( 2.450 -0.567 4.585) 5.229 2.087 ( 1.859 2.223 -0.152) 2.902 2.165 ( 4.869 0.187 -4.728) 6.789 2.488 ( 5.638 -1.154 -4.644) 7.395 3.182 ( 2.057 0.179 3.385) 3.965 3.677 ( -6.963 0.502 -0.793) 7.026 3.882 ( -2.905 -0.760 -2.495) 3.904 4.231 ( 0.639 0.202 0.102) 0.678 4.434 ( 4.207 0.075 0.998) 4.324 4.556 ( -3.047 0.010 -1.450) 3.374 7.918 ( -9.072 0.198 1.774) 9.246 8.420 ( 1.510 -1.921 -1.199) 2.722 8.697 ( 8.547 1.981 -1.262) 8.864 9.673 ( -9.296 0.888 3.229) 9.880 9.847 ( -4.983 -2.701 3.067) 6.445 9.991 ( 0.058 1.513 3.393) 3.716 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( -0.000 0.000 -0.000) 0.000 1.206 ( 0.000 -0.000 0.000) 0.000 1.249 ( -0.000 0.000 0.000) 0.000 1.374 ( -0.000 0.000 -0.000) 0.000 1.504 ( -0.000 0.000 0.000) 0.000 1.822 ( 0.000 0.000 0.000) 0.000 1.832 ( -0.000 -0.000 -0.000) 0.000 1.910 ( -0.000 -0.000 -0.000) 0.000 2.964 ( -0.000 0.000 0.000) 0.000 3.697 ( -0.000 0.000 -0.000) 0.000 3.767 ( 0.000 -0.000 0.000) 0.000 3.775 ( -0.000 0.000 0.000) 0.000 4.193 ( -0.000 0.000 0.000) 0.000 4.281 ( -0.000 0.000 0.000) 0.000 4.641 ( -0.000 0.000 0.000) 0.000 7.703 ( -0.000 0.000 0.000) 0.000 8.977 ( -0.000 0.000 -0.000) 0.000 8.987 ( -0.000 0.000 0.000) 0.000 9.112 ( -0.000 0.000 0.000) 0.000 9.560 ( -0.000 0.000 0.000) 0.000 10.172 ( -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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -1.451 2.932 0.000) 3.271 1.268 ( 0.720 4.647 0.000) 4.702 1.407 ( -6.256 -3.229 0.000) 7.041 1.502 ( 1.658 2.882 0.000) 3.325 1.644 ( -1.468 -1.264 0.000) 1.937 1.920 ( -6.099 -0.370 0.000) 6.111 2.124 ( -4.369 -4.343 0.000) 6.161 2.269 ( -0.459 -0.803 -0.000) 0.925 2.590 ( 5.035 -5.149 -0.000) 7.202 3.354 ( 5.419 0.718 -0.000) 5.466 3.549 ( 2.921 4.435 0.000) 5.310 3.807 ( -1.234 -3.350 -0.000) 3.570 4.231 ( -0.288 0.081 0.000) 0.300 4.472 ( -1.743 1.481 0.000) 2.287 4.537 ( 1.915 -1.315 -0.000) 2.323 7.757 ( -1.287 5.583 0.000) 5.729 8.464 ( 3.760 -1.437 -0.000) 4.026 8.901 ( 2.466 -7.275 -0.000) 7.681 9.531 ( -0.489 7.814 0.000) 7.829 9.710 ( -1.369 5.336 0.000) 5.509 10.021 ( 0.036 1.246 0.000) 1.246 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -6.811 -1.092 0.000) 6.897 1.192 ( 0.084 6.707 0.000) 6.708 1.421 ( 2.549 5.291 0.000) 5.873 1.512 ( -3.669 -1.007 0.000) 3.804 1.675 ( 2.126 2.165 0.000) 3.034 1.887 ( 2.070 1.886 -0.000) 2.801 1.930 ( -5.667 -2.420 0.000) 6.162 2.201 ( -0.555 -2.402 -0.000) 2.465 2.632 ( 6.341 -4.461 -0.000) 7.753 3.404 ( 6.182 -6.624 -0.000) 9.061 3.681 ( -5.517 1.459 0.000) 5.706 3.732 ( 2.675 1.650 -0.000) 3.143 4.232 ( 0.590 0.162 -0.000) 0.612 4.467 ( -2.531 2.013 0.000) 3.234 4.540 ( 1.598 -2.053 -0.000) 2.602 7.805 ( -4.111 4.085 0.000) 5.795 8.567 ( 7.304 -0.734 -0.000) 7.341 8.759 ( 1.084 -8.523 -0.000) 8.591 9.584 ( -6.820 4.183 0.000) 8.001 9.833 ( -0.562 7.615 0.000) 7.636 10.011 ( -0.880 -2.515 -0.000) 2.664 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( -2.841 2.095 0.000) 3.530 1.328 ( -0.406 0.883 0.000) 0.972 1.421 ( -0.453 -0.328 0.000) 0.559 1.481 ( -2.369 -0.668 0.000) 2.461 1.771 ( 3.099 0.626 -0.000) 3.161 1.894 ( -2.994 8.298 0.000) 8.821 2.000 ( 1.927 4.421 0.000) 4.823 2.245 ( 5.738 1.393 -0.000) 5.904 2.634 ( 3.693 -4.741 -0.000) 6.010 3.339 ( -1.397 -4.975 -0.000) 5.167 3.538 ( -3.340 -2.855 0.000) 4.394 3.825 ( 2.492 0.939 -0.000) 2.663 4.259 ( 1.362 -0.596 -0.000) 1.486 4.456 ( -1.704 1.896 0.000) 2.550 4.522 ( 0.272 -1.206 -0.000) 1.236 7.758 ( -5.370 1.222 0.000) 5.507 8.541 ( 1.158 -7.340 -0.000) 7.431 8.799 ( 6.652 1.977 -0.000) 6.939 9.478 ( -8.378 2.046 0.000) 8.624 9.849 ( -4.469 -4.564 -0.000) 6.388 9.962 ( -0.765 3.456 0.000) 3.539 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -2.744 -2.199 8.265) 8.982 1.163 ( 2.376 2.841 10.265) 10.912 1.444 ( 1.458 -1.718 1.185) 2.547 1.507 ( 1.002 2.908 -0.548) 3.124 1.607 ( 0.758 -4.349 0.293) 4.424 1.891 ( 1.234 0.226 3.885) 4.083 2.029 ( -1.530 -0.819 -5.771) 6.026 2.148 ( 3.831 -3.916 -2.587) 6.058 2.428 ( 5.418 -4.537 -5.014) 8.665 3.172 ( 1.277 -1.356 1.754) 2.558 3.747 ( -0.999 0.493 -3.602) 3.770 3.932 ( -5.629 6.524 0.909) 8.665 4.216 ( 0.179 -0.741 -0.002) 0.763 4.384 ( 4.334 -4.179 1.345) 6.169 4.593 ( -1.972 1.959 -2.115) 3.492 8.026 ( -7.284 6.941 1.389) 10.157 8.437 ( 4.366 -1.051 -1.277) 4.669 8.570 ( 3.528 -6.651 -1.548) 7.687 9.789 ( -6.223 4.888 3.025) 8.471 9.895 ( -0.193 3.753 6.568) 7.567 9.991 ( -1.069 -0.977 2.143) 2.587 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( -2.965 0.608 0.000) 3.027 1.291 ( -3.781 -2.642 0.000) 4.612 1.440 ( 1.106 1.326 0.000) 1.726 1.473 ( -3.762 0.433 0.000) 3.787 1.725 ( 5.197 -4.614 -0.000) 6.949 2.011 ( -1.155 -1.020 0.000) 1.540 2.102 ( 3.474 6.622 0.000) 7.478 2.266 ( 5.172 0.305 -0.000) 5.181 2.556 ( 5.497 -1.943 -0.000) 5.830 3.286 ( 0.067 0.438 0.000) 0.444 3.515 ( -6.383 0.415 0.000) 6.397 3.829 ( 1.900 -0.612 -0.000) 1.996 4.242 ( 0.234 -0.816 -0.000) 0.849 4.486 ( -1.375 0.837 0.000) 1.609 4.510 ( 1.307 0.120 -0.000) 1.313 7.773 ( -6.740 -0.028 0.000) 6.740 8.442 ( 1.647 -1.957 -0.000) 2.558 8.848 ( 6.852 2.624 -0.000) 7.337 9.516 ( -8.641 1.596 0.000) 8.787 9.757 ( -5.420 -3.533 0.000) 6.470 10.016 ( -1.389 1.195 0.000) 1.832 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -1.599 0.732 10.486) 10.633 1.190 ( 6.259 -0.804 6.586) 9.121 1.429 ( 1.324 0.148 0.778) 1.542 1.515 ( -1.979 -2.097 2.022) 3.521 1.575 ( 2.718 1.881 -0.579) 3.356 1.890 ( 1.963 -0.556 8.279) 8.527 2.050 ( 0.840 2.420 -3.564) 4.389 2.085 ( 3.104 -1.503 -6.879) 7.695 2.371 ( 5.254 -0.284 -5.603) 7.686 3.161 ( 0.245 0.018 0.344) 0.423 3.752 ( -1.380 0.124 -4.288) 4.507 4.008 ( -8.129 -0.355 1.797) 8.333 4.215 ( 0.854 0.416 0.014) 0.950 4.326 ( 6.279 -0.178 1.549) 6.469 4.614 ( -2.306 0.004 -2.448) 3.363 8.116 ( -9.877 0.252 1.026) 9.933 8.392 ( 1.172 -1.357 -1.465) 2.315 8.520 ( 8.633 1.146 -1.619) 8.858 9.846 ( -7.160 0.673 4.301) 8.379 9.922 ( -1.970 -1.786 5.803) 6.383 9.987 ( 0.249 1.064 2.733) 2.943 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( -0.959 3.427 0.000) 3.558 1.310 ( -3.829 -2.374 0.000) 4.505 1.393 ( -1.834 4.784 0.000) 5.124 1.524 ( 1.591 -0.631 -0.000) 1.712 1.620 ( 3.073 -1.248 -0.000) 3.317 1.909 ( -3.960 -0.396 0.000) 3.980 2.019 ( -3.238 -5.107 -0.000) 6.047 2.224 ( -0.347 -3.630 -0.000) 3.646 2.481 ( 7.232 -5.467 -0.000) 9.066 3.279 ( 5.086 -5.196 -0.000) 7.271 3.686 ( 1.787 3.691 0.000) 4.101 3.795 ( -4.971 4.683 0.000) 6.830 4.229 ( -0.182 -0.434 -0.000) 0.471 4.481 ( 1.817 -2.839 -0.000) 3.371 4.522 ( -0.810 1.907 0.000) 2.072 7.891 ( -3.936 7.300 0.000) 8.294 8.439 ( 4.653 -0.914 -0.000) 4.742 8.728 ( 1.992 -9.150 -0.000) 9.365 9.689 ( -3.102 7.296 0.000) 7.928 9.844 ( -0.935 7.096 0.000) 7.157 10.034 ( -1.024 -0.016 0.000) 1.024 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( -4.179 1.678 0.000) 4.503 1.300 ( 2.026 3.364 0.000) 3.927 1.466 ( -2.100 -2.725 -0.000) 3.441 1.498 ( -0.320 1.696 0.000) 1.726 1.676 ( 5.236 -2.051 -0.000) 5.624 1.932 ( -0.272 2.736 0.000) 2.750 1.963 ( 1.701 5.901 0.000) 6.141 2.147 ( 2.594 -2.855 -0.000) 3.858 2.527 ( 6.796 -5.540 -0.000) 8.768 3.276 ( 4.895 -5.020 -0.000) 7.011 3.661 ( -4.842 -0.859 0.000) 4.918 3.824 ( -3.489 4.120 0.000) 5.399 4.232 ( 1.173 -0.004 -0.000) 1.173 4.471 ( 1.737 -1.695 -0.000) 2.427 4.524 ( -1.618 0.763 0.000) 1.789 7.889 ( -7.203 3.800 0.000) 8.144 8.503 ( 2.799 -5.860 -0.000) 6.494 8.658 ( 6.549 -0.555 -0.000) 6.573 9.659 ( -8.891 3.178 0.000) 9.442 9.945 ( -4.547 -2.278 0.000) 5.086 9.971 ( -0.224 4.058 0.000) 4.064 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( -3.945 0.531 0.000) 3.981 1.332 ( 1.943 -0.165 -0.000) 1.950 1.423 ( -1.003 -0.145 0.000) 1.013 1.523 ( -1.951 0.315 0.000) 1.976 1.606 ( 5.647 -3.410 -0.000) 6.597 1.973 ( 3.343 -0.551 -0.000) 3.388 2.069 ( 1.375 -1.203 -0.000) 1.827 2.143 ( 5.568 6.942 0.000) 8.899 2.431 ( 6.679 -2.750 -0.000) 7.223 3.223 ( 4.011 0.087 -0.000) 4.012 3.660 ( -4.492 0.679 0.000) 4.543 3.860 ( -5.996 -0.879 0.000) 6.060 4.233 ( 0.739 -0.059 -0.000) 0.741 4.451 ( 3.870 0.357 -0.000) 3.886 4.534 ( -2.496 -0.040 0.000) 2.497 7.936 ( -8.982 0.179 0.000) 8.984 8.407 ( 1.729 -2.028 -0.000) 2.665 8.684 ( 8.792 2.114 -0.000) 9.043 9.706 ( -9.493 1.126 0.000) 9.559 9.882 ( -6.213 -2.785 0.000) 6.809 10.035 ( -0.454 1.346 0.000) 1.421 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 0.000 0.000 8.081) 8.081 1.116 ( 0.000 0.000 8.081) 8.081 1.422 ( 0.000 0.000 0.424) 0.424 1.541 ( 0.000 0.000 2.559) 2.559 1.541 ( 0.000 0.000 2.559) 2.559 1.867 ( 0.000 0.000 12.146) 12.146 2.049 ( -0.000 -0.000 -7.344) 7.344 2.049 ( -0.000 -0.000 -7.344) 7.344 2.309 ( -0.000 -0.000 -5.602) 5.602 3.160 ( -0.000 -0.000 -1.041) 1.041 3.764 ( -0.000 -0.000 -5.015) 5.015 4.151 ( 0.000 0.000 4.602) 4.602 4.205 ( 0.000 0.000 0.029) 0.029 4.205 ( 0.000 0.000 0.029) 0.029 4.640 ( -0.000 -0.000 -2.943) 2.943 8.273 ( 0.000 0.000 0.052) 0.052 8.379 ( -0.000 -0.000 -1.512) 1.512 8.379 ( -0.000 -0.000 -1.512) 1.512 9.936 ( 0.000 0.000 7.553) 7.553 9.936 ( 0.000 0.000 7.553) 7.553 9.975 ( -0.000 -0.000 -0.933) 0.933 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( -0.162 -0.150 0.000) 0.221 1.286 ( 0.747 -1.231 -0.000) 1.440 1.472 ( 3.579 -2.532 -0.000) 4.384 1.496 ( -2.640 2.989 0.000) 3.988 1.605 ( 1.940 -0.477 -0.000) 1.998 1.928 ( -0.009 2.645 0.000) 2.645 1.949 ( -1.169 -1.104 0.000) 1.608 2.132 ( 0.304 -4.894 -0.000) 4.903 2.372 ( 7.467 -5.029 -0.000) 9.002 3.189 ( 3.162 -3.197 -0.000) 4.497 3.700 ( -0.338 -0.061 0.000) 0.343 3.949 ( -6.642 7.363 0.000) 9.916 4.216 ( 0.321 -0.594 -0.000) 0.675 4.404 ( 4.008 -4.095 -0.000) 5.730 4.564 ( -1.648 1.649 0.000) 2.332 8.038 ( -6.985 6.650 0.000) 9.644 8.423 ( 4.499 -1.093 -0.000) 4.630 8.554 ( 3.638 -6.855 -0.000) 7.761 9.818 ( -6.143 5.076 0.000) 7.969 9.971 ( -0.019 4.893 0.000) 4.893 10.021 ( -2.422 -1.210 0.000) 2.708 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 1.477 0.009 -0.000) 1.477 1.248 ( 4.398 0.170 -0.000) 4.402 1.426 ( 1.837 -0.150 -0.000) 1.843 1.555 ( -1.699 1.396 0.000) 2.199 1.571 ( -1.804 -2.058 -0.000) 2.736 1.934 ( -0.052 -0.152 -0.000) 0.160 1.993 ( 3.873 -1.245 -0.000) 4.068 2.084 ( 1.917 3.124 0.000) 3.665 2.298 ( 5.738 -1.173 -0.000) 5.857 3.156 ( 2.250 0.007 -0.000) 2.250 3.701 ( -0.767 0.092 0.000) 0.772 4.032 ( -9.202 -0.283 0.000) 9.207 4.215 ( 0.863 0.229 -0.000) 0.892 4.349 ( 6.029 -0.029 -0.000) 6.029 4.581 ( -1.825 0.001 0.000) 1.825 8.125 ( -9.221 0.260 0.000) 9.225 8.376 ( 1.231 -1.361 -0.000) 1.835 8.503 ( 8.669 1.139 -0.000) 8.743 9.880 ( -7.039 0.481 0.000) 7.055 9.986 ( -3.582 -1.710 0.000) 3.969 10.035 ( 0.445 1.183 0.000) 1.264 ======================= 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 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 0.000 0.000 0.000) 0.000 1.197 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.954 ( 0.000 0.000 0.000) 0.000 1.954 ( 0.000 0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 4.205 ( 0.000 0.000 0.000) 0.000 4.205 ( 0.000 0.000 0.000) 0.000 4.210 ( 0.000 0.000 0.000) 0.000 4.601 ( 0.000 0.000 0.000) 0.000 8.273 ( 0.000 0.000 0.000) 0.000 8.362 ( 0.000 0.000 0.000) 0.000 8.362 ( 0.000 0.000 0.000) 0.000 9.965 ( 0.000 0.000 0.000) 0.000 10.022 ( 0.000 0.000 0.000) 0.000 10.022 ( 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 10.0 157.352 157.352 144.669 0.000 0.000 0.000 3/10752 20.0 46.898 46.898 49.753 0.000 0.000 0.000 3/10752 30.0 27.463 27.463 29.259 0.000 0.000 0.000 3/10752 40.0 19.473 19.473 20.614 0.000 0.000 0.000 3/10752 50.0 15.113 15.113 15.892 0.000 0.000 0.000 3/10752 60.0 12.383 12.383 12.933 0.000 0.000 0.000 3/10752 70.0 10.513 10.513 10.908 0.000 0.000 0.000 3/10752 80.0 9.152 9.152 9.434 0.000 0.000 0.000 3/10752 90.0 8.115 8.115 8.313 0.000 0.000 0.000 3/10752 100.0 7.296 7.296 7.431 0.000 0.000 0.000 3/10752 110.0 6.634 6.634 6.720 0.000 0.000 0.000 3/10752 120.0 6.085 6.085 6.134 0.000 0.000 0.000 3/10752 130.0 5.622 5.622 5.643 0.000 0.000 0.000 3/10752 140.0 5.227 5.227 5.226 0.000 0.000 0.000 3/10752 150.0 4.885 4.885 4.867 0.000 0.000 0.000 3/10752 160.0 4.586 4.586 4.554 0.000 0.000 0.000 3/10752 170.0 4.322 4.322 4.280 0.000 0.000 0.000 3/10752 180.0 4.087 4.087 4.038 0.000 0.000 0.000 3/10752 190.0 3.876 3.876 3.822 0.000 0.000 0.000 3/10752 200.0 3.687 3.687 3.628 0.000 0.000 0.000 3/10752 210.0 3.516 3.516 3.453 0.000 0.000 0.000 3/10752 220.0 3.359 3.359 3.295 0.000 0.000 0.000 3/10752 230.0 3.217 3.217 3.150 0.000 0.000 0.000 3/10752 240.0 3.086 3.086 3.018 0.000 0.000 0.000 3/10752 250.0 2.965 2.965 2.897 0.000 0.000 0.000 3/10752 260.0 2.853 2.853 2.785 0.000 0.000 0.000 3/10752 270.0 2.750 2.750 2.681 0.000 0.000 0.000 3/10752 280.0 2.654 2.654 2.585 0.000 0.000 0.000 3/10752 290.0 2.564 2.564 2.496 0.000 0.000 0.000 3/10752 300.0 2.481 2.481 2.413 0.000 0.000 0.000 3/10752 310.0 2.402 2.402 2.335 0.000 0.000 0.000 3/10752 320.0 2.329 2.329 2.262 0.000 0.000 0.000 3/10752 330.0 2.259 2.259 2.193 0.000 0.000 0.000 3/10752 340.0 2.194 2.194 2.129 0.000 0.000 0.000 3/10752 350.0 2.133 2.133 2.068 0.000 0.000 0.000 3/10752 360.0 2.075 2.075 2.011 0.000 0.000 0.000 3/10752 370.0 2.020 2.020 1.957 0.000 0.000 0.000 3/10752 380.0 1.967 1.967 1.905 0.000 0.000 0.000 3/10752 390.0 1.918 1.918 1.857 0.000 0.000 0.000 3/10752 400.0 1.871 1.871 1.810 0.000 0.000 0.000 3/10752 410.0 1.826 1.826 1.766 0.000 0.000 0.000 3/10752 420.0 1.783 1.783 1.725 0.000 0.000 0.000 3/10752 430.0 1.742 1.742 1.685 0.000 0.000 0.000 3/10752 440.0 1.703 1.703 1.647 0.000 0.000 0.000 3/10752 450.0 1.666 1.666 1.610 0.000 0.000 0.000 3/10752 460.0 1.630 1.630 1.575 0.000 0.000 0.000 3/10752 470.0 1.596 1.596 1.542 0.000 0.000 0.000 3/10752 480.0 1.563 1.563 1.510 0.000 0.000 0.000 3/10752 490.0 1.532 1.532 1.479 0.000 0.000 0.000 3/10752 500.0 1.502 1.502 1.450 0.000 0.000 0.000 3/10752 510.0 1.473 1.473 1.422 0.000 0.000 0.000 3/10752 520.0 1.445 1.445 1.394 0.000 0.000 0.000 3/10752 530.0 1.418 1.418 1.368 0.000 0.000 0.000 3/10752 540.0 1.392 1.392 1.343 0.000 0.000 0.000 3/10752 550.0 1.367 1.367 1.319 0.000 0.000 0.000 3/10752 560.0 1.343 1.343 1.295 0.000 0.000 0.000 3/10752 570.0 1.320 1.320 1.273 0.000 0.000 0.000 3/10752 580.0 1.297 1.297 1.251 0.000 0.000 0.000 3/10752 590.0 1.275 1.275 1.230 0.000 0.000 0.000 3/10752 600.0 1.254 1.254 1.209 0.000 0.000 0.000 3/10752 610.0 1.234 1.234 1.190 0.000 0.000 0.000 3/10752 620.0 1.214 1.214 1.171 0.000 0.000 0.000 3/10752 630.0 1.195 1.195 1.152 0.000 0.000 0.000 3/10752 640.0 1.177 1.177 1.134 0.000 0.000 0.000 3/10752 650.0 1.159 1.159 1.117 0.000 0.000 0.000 3/10752 660.0 1.142 1.142 1.100 0.000 0.000 0.000 3/10752 670.0 1.125 1.125 1.084 0.000 0.000 0.000 3/10752 680.0 1.109 1.109 1.068 0.000 0.000 0.000 3/10752 690.0 1.093 1.093 1.052 0.000 0.000 0.000 3/10752 700.0 1.077 1.077 1.037 0.000 0.000 0.000 3/10752 710.0 1.062 1.062 1.023 0.000 0.000 0.000 3/10752 720.0 1.048 1.048 1.009 0.000 0.000 0.000 3/10752 730.0 1.033 1.033 0.995 0.000 0.000 0.000 3/10752 740.0 1.020 1.020 0.982 0.000 0.000 0.000 3/10752 750.0 1.006 1.006 0.969 0.000 0.000 0.000 3/10752 760.0 0.993 0.993 0.956 0.000 0.000 0.000 3/10752 770.0 0.980 0.980 0.944 0.000 0.000 0.000 3/10752 780.0 0.968 0.968 0.932 0.000 0.000 0.000 3/10752 790.0 0.956 0.956 0.920 0.000 0.000 0.000 3/10752 800.0 0.944 0.944 0.908 0.000 0.000 0.000 3/10752 810.0 0.932 0.932 0.897 0.000 0.000 0.000 3/10752 820.0 0.921 0.921 0.886 0.000 0.000 0.000 3/10752 830.0 0.910 0.910 0.876 0.000 0.000 0.000 3/10752 840.0 0.899 0.899 0.865 0.000 0.000 0.000 3/10752 850.0 0.889 0.889 0.855 0.000 0.000 0.000 3/10752 860.0 0.879 0.879 0.845 0.000 0.000 0.000 3/10752 870.0 0.869 0.869 0.836 0.000 0.000 0.000 3/10752 880.0 0.859 0.859 0.826 0.000 0.000 0.000 3/10752 890.0 0.849 0.849 0.817 0.000 0.000 0.000 3/10752 900.0 0.840 0.840 0.808 0.000 0.000 0.000 3/10752 910.0 0.831 0.831 0.799 0.000 0.000 0.000 3/10752 920.0 0.822 0.822 0.791 0.000 0.000 0.000 3/10752 930.0 0.813 0.813 0.782 0.000 0.000 0.000 3/10752 940.0 0.804 0.804 0.774 0.000 0.000 0.000 3/10752 950.0 0.796 0.796 0.766 0.000 0.000 0.000 3/10752 960.0 0.788 0.788 0.758 0.000 0.000 0.000 3/10752 970.0 0.780 0.780 0.750 0.000 0.000 0.000 3/10752 980.0 0.772 0.772 0.742 0.000 0.000 0.000 3/10752 990.0 0.764 0.764 0.735 0.000 0.000 0.000 3/10752 1000.0 0.757 0.757 0.728 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 22:37:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|