----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:36:03]------------------------- 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 -2.985495970000000 2.985495970000000 5.881151185000000 b 2.985495970000000 -2.985495970000000 5.881151185000000 c 2.985495970000000 2.985495970000000 -5.881151185000000 Atomic positions (fractional): *1 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 *2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 *3 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 *4 Te 0.40265826572693 0.90101608542433 0.03500187882213 127.600 5 Te 0.09898391457567 0.13398579339781 0.50164218030260 127.600 6 Te 0.63234361309521 0.59734173427307 0.49835781969740 127.600 7 Te 0.86601420660219 0.36765638690479 0.96499812117787 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.970991939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.970991939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.762302370000000 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 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 3 6 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 3 *7 Te 0.76667984925977 0.26832202956237 0.13433623616456 127.600 > 4 8 Te 0.76832202956237 0.73332015074023 0.36566376383544 127.600 > 5 9 Te 0.23167797043763 0.26667984925977 0.36566376383544 127.600 > 6 10 Te 0.23332015074023 0.73167797043763 0.13433623616456 127.600 > 7 11 Te 0.26667984925977 0.76832202956237 0.63433623616456 127.600 > 4 12 Te 0.26832202956237 0.23332015074023 0.86566376383544 127.600 > 5 13 Te 0.73167797043763 0.76667984925977 0.86566376383544 127.600 > 6 14 Te 0.73332015074023 0.23167797043763 0.63433623616456 127.600 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.941983879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.941983879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 23.524604740000001 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 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 3 34 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 3 35 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 3 36 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 3 37 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 3 38 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 3 39 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 3 40 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 3 41 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 > 3 42 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 3 43 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 3 44 Zn 0.75000000000000 0.75000000000000 0.25000000000000 65.380 > 3 45 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 3 46 Zn 0.75000000000000 0.25000000000000 0.75000000000000 65.380 > 3 47 Zn 0.25000000000000 0.75000000000000 0.75000000000000 65.380 > 3 48 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 3 *49 Te 0.38333992462988 0.13416101478118 0.06716811808228 127.600 > 4 50 Te 0.88333992462988 0.13416101478118 0.06716811808228 127.600 > 4 51 Te 0.38333992462988 0.63416101478118 0.06716811808228 127.600 > 4 52 Te 0.88333992462988 0.63416101478118 0.06716811808228 127.600 > 4 53 Te 0.38333992462988 0.13416101478118 0.56716811808228 127.600 > 4 54 Te 0.88333992462988 0.13416101478118 0.56716811808228 127.600 > 4 55 Te 0.38333992462988 0.63416101478118 0.56716811808228 127.600 > 4 56 Te 0.88333992462988 0.63416101478118 0.56716811808228 127.600 > 4 57 Te 0.38416101478118 0.36666007537012 0.18283188191772 127.600 > 5 58 Te 0.88416101478118 0.36666007537012 0.18283188191772 127.600 > 5 59 Te 0.38416101478118 0.86666007537012 0.18283188191772 127.600 > 5 60 Te 0.88416101478118 0.86666007537012 0.18283188191772 127.600 > 5 61 Te 0.38416101478118 0.36666007537012 0.68283188191772 127.600 > 5 62 Te 0.88416101478118 0.36666007537012 0.68283188191772 127.600 > 5 63 Te 0.38416101478118 0.86666007537012 0.68283188191772 127.600 > 5 64 Te 0.88416101478118 0.86666007537012 0.68283188191772 127.600 > 5 65 Te 0.11583898521882 0.13333992462988 0.18283188191772 127.600 > 6 66 Te 0.61583898521882 0.13333992462988 0.18283188191772 127.600 > 6 67 Te 0.11583898521882 0.63333992462988 0.18283188191772 127.600 > 6 68 Te 0.61583898521882 0.63333992462988 0.18283188191772 127.600 > 6 69 Te 0.11583898521882 0.13333992462988 0.68283188191772 127.600 > 6 70 Te 0.61583898521882 0.13333992462988 0.68283188191772 127.600 > 6 71 Te 0.11583898521882 0.63333992462988 0.68283188191772 127.600 > 6 72 Te 0.61583898521882 0.63333992462988 0.68283188191772 127.600 > 6 73 Te 0.11666007537012 0.36583898521882 0.06716811808228 127.600 > 7 74 Te 0.61666007537012 0.36583898521882 0.06716811808228 127.600 > 7 75 Te 0.11666007537012 0.86583898521882 0.06716811808228 127.600 > 7 76 Te 0.61666007537012 0.86583898521882 0.06716811808228 127.600 > 7 77 Te 0.11666007537012 0.36583898521882 0.56716811808228 127.600 > 7 78 Te 0.61666007537012 0.36583898521882 0.56716811808228 127.600 > 7 79 Te 0.11666007537012 0.86583898521882 0.56716811808228 127.600 > 7 80 Te 0.61666007537012 0.86583898521882 0.56716811808228 127.600 > 7 81 Te 0.13333992462988 0.38416101478118 0.31716811808228 127.600 > 4 82 Te 0.63333992462988 0.38416101478118 0.31716811808228 127.600 > 4 83 Te 0.13333992462988 0.88416101478118 0.31716811808228 127.600 > 4 84 Te 0.63333992462988 0.88416101478118 0.31716811808228 127.600 > 4 85 Te 0.13333992462988 0.38416101478118 0.81716811808228 127.600 > 4 86 Te 0.63333992462988 0.38416101478118 0.81716811808228 127.600 > 4 87 Te 0.13333992462988 0.88416101478118 0.81716811808228 127.600 > 4 88 Te 0.63333992462988 0.88416101478118 0.81716811808228 127.600 > 4 89 Te 0.13416101478118 0.11666007537012 0.43283188191772 127.600 > 5 90 Te 0.63416101478118 0.11666007537012 0.43283188191772 127.600 > 5 91 Te 0.13416101478118 0.61666007537012 0.43283188191772 127.600 > 5 92 Te 0.63416101478118 0.61666007537012 0.43283188191772 127.600 > 5 93 Te 0.13416101478118 0.11666007537012 0.93283188191772 127.600 > 5 94 Te 0.63416101478118 0.11666007537012 0.93283188191772 127.600 > 5 95 Te 0.13416101478118 0.61666007537012 0.93283188191772 127.600 > 5 96 Te 0.63416101478118 0.61666007537012 0.93283188191772 127.600 > 5 97 Te 0.36583898521882 0.38333992462988 0.43283188191772 127.600 > 6 98 Te 0.86583898521882 0.38333992462988 0.43283188191772 127.600 > 6 99 Te 0.36583898521882 0.88333992462988 0.43283188191772 127.600 > 6 100 Te 0.86583898521882 0.88333992462988 0.43283188191772 127.600 > 6 101 Te 0.36583898521882 0.38333992462988 0.93283188191772 127.600 > 6 102 Te 0.86583898521882 0.38333992462988 0.93283188191772 127.600 > 6 103 Te 0.36583898521882 0.88333992462988 0.93283188191772 127.600 > 6 104 Te 0.86583898521882 0.88333992462988 0.93283188191772 127.600 > 6 105 Te 0.36666007537012 0.11583898521882 0.31716811808228 127.600 > 7 106 Te 0.86666007537012 0.11583898521882 0.31716811808228 127.600 > 7 107 Te 0.36666007537012 0.61583898521882 0.31716811808228 127.600 > 7 108 Te 0.86666007537012 0.61583898521882 0.31716811808228 127.600 > 7 109 Te 0.36666007537012 0.11583898521882 0.81716811808228 127.600 > 7 110 Te 0.86666007537012 0.11583898521882 0.81716811808228 127.600 > 7 111 Te 0.36666007537012 0.61583898521882 0.81716811808228 127.600 > 7 112 Te 0.86666007537012 0.61583898521882 0.81716811808228 127.600 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.9550595 -0.0000004 0.0000000 0.0000004 8.9550595 0.0000000 0.0000000 0.0000000 8.7664053 -------------------------- Born effective charges -------------------------- 1 Al 2.2318532 -0.0590359 0.0000000 0.0590359 2.2318532 0.0000000 0.0000000 0.0000000 2.7103268 2 Al 2.4371057 0.4880709 0.0000000 -0.4880709 2.4371057 0.0000000 0.0000000 0.0000000 2.3014978 3 Zn 2.1207832 -0.2819516 0.0000000 0.2819516 2.1207832 0.0000000 0.0000000 0.0000000 1.8746906 4 Te -1.5999003 0.4210058 0.3733724 0.4945475 -1.7949707 0.4605413 0.4252023 0.4218899 -1.7216288 5 Te -1.7949707 -0.4945475 -0.4605413 -0.4210058 -1.5999003 0.3733724 -0.4218899 0.4252023 -1.7216288 6 Te -1.7949707 -0.4945475 0.4605413 -0.4210058 -1.5999003 -0.3733724 0.4218899 -0.4252023 -1.7216288 7 Te -1.5999003 0.4210058 -0.3733724 0.4945475 -1.7949707 -0.4605413 -0.4252023 -0.4218899 -1.7216288 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (123, 119), data: True |-- (194, 190), data: True |-- (234, 229), data: True |-- (372, 368), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.973 Solver_block: 200 / 240 - Time: 0.954 Solver_block: 240 / 240 - Time: 0.443 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.388 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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 (zy) 0.00000000 (zy) 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 22:36:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:36:17]------------------------- 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 -2.985495970000000 2.985495970000000 5.881151185000000 b 2.985495970000000 -2.985495970000000 5.881151185000000 c 2.985495970000000 2.985495970000000 -5.881151185000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 3 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 4 Te 0.40265826572693 0.90101608542433 0.03500187882213 127.600 5 Te 0.09898391457567 0.13398579339781 0.50164218030260 127.600 6 Te 0.63234361309521 0.59734173427307 0.49835781969740 127.600 7 Te 0.86601420660219 0.36765638690479 0.96499812117787 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.941983879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.941983879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 23.524604740000001 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 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 33 34 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 33 35 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 33 36 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 33 37 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 33 38 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 33 39 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 33 40 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 33 41 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 > 33 42 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 33 43 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 33 44 Zn 0.75000000000000 0.75000000000000 0.25000000000000 65.380 > 33 45 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 33 46 Zn 0.75000000000000 0.25000000000000 0.75000000000000 65.380 > 33 47 Zn 0.25000000000000 0.75000000000000 0.75000000000000 65.380 > 33 48 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 33 49 Te 0.38333992462988 0.13416101478118 0.06716811808228 127.600 > 49 50 Te 0.88333992462988 0.13416101478118 0.06716811808228 127.600 > 49 51 Te 0.38333992462988 0.63416101478118 0.06716811808228 127.600 > 49 52 Te 0.88333992462988 0.63416101478118 0.06716811808228 127.600 > 49 53 Te 0.38333992462988 0.13416101478118 0.56716811808228 127.600 > 49 54 Te 0.88333992462988 0.13416101478118 0.56716811808228 127.600 > 49 55 Te 0.38333992462988 0.63416101478118 0.56716811808228 127.600 > 49 56 Te 0.88333992462988 0.63416101478118 0.56716811808228 127.600 > 49 57 Te 0.38416101478118 0.36666007537012 0.18283188191772 127.600 > 57 58 Te 0.88416101478118 0.36666007537012 0.18283188191772 127.600 > 57 59 Te 0.38416101478118 0.86666007537012 0.18283188191772 127.600 > 57 60 Te 0.88416101478118 0.86666007537012 0.18283188191772 127.600 > 57 61 Te 0.38416101478118 0.36666007537012 0.68283188191772 127.600 > 57 62 Te 0.88416101478118 0.36666007537012 0.68283188191772 127.600 > 57 63 Te 0.38416101478118 0.86666007537012 0.68283188191772 127.600 > 57 64 Te 0.88416101478118 0.86666007537012 0.68283188191772 127.600 > 57 65 Te 0.11583898521882 0.13333992462988 0.18283188191772 127.600 > 65 66 Te 0.61583898521882 0.13333992462988 0.18283188191772 127.600 > 65 67 Te 0.11583898521882 0.63333992462988 0.18283188191772 127.600 > 65 68 Te 0.61583898521882 0.63333992462988 0.18283188191772 127.600 > 65 69 Te 0.11583898521882 0.13333992462988 0.68283188191772 127.600 > 65 70 Te 0.61583898521882 0.13333992462988 0.68283188191772 127.600 > 65 71 Te 0.11583898521882 0.63333992462988 0.68283188191772 127.600 > 65 72 Te 0.61583898521882 0.63333992462988 0.68283188191772 127.600 > 65 73 Te 0.11666007537012 0.36583898521882 0.06716811808228 127.600 > 73 74 Te 0.61666007537012 0.36583898521882 0.06716811808228 127.600 > 73 75 Te 0.11666007537012 0.86583898521882 0.06716811808228 127.600 > 73 76 Te 0.61666007537012 0.86583898521882 0.06716811808228 127.600 > 73 77 Te 0.11666007537012 0.36583898521882 0.56716811808228 127.600 > 73 78 Te 0.61666007537012 0.36583898521882 0.56716811808228 127.600 > 73 79 Te 0.11666007537012 0.86583898521882 0.56716811808228 127.600 > 73 80 Te 0.61666007537012 0.86583898521882 0.56716811808228 127.600 > 73 81 Te 0.13333992462988 0.38416101478118 0.31716811808228 127.600 > 49 82 Te 0.63333992462988 0.38416101478118 0.31716811808228 127.600 > 49 83 Te 0.13333992462988 0.88416101478118 0.31716811808228 127.600 > 49 84 Te 0.63333992462988 0.88416101478118 0.31716811808228 127.600 > 49 85 Te 0.13333992462988 0.38416101478118 0.81716811808228 127.600 > 49 86 Te 0.63333992462988 0.38416101478118 0.81716811808228 127.600 > 49 87 Te 0.13333992462988 0.88416101478118 0.81716811808228 127.600 > 49 88 Te 0.63333992462988 0.88416101478118 0.81716811808228 127.600 > 49 89 Te 0.13416101478118 0.11666007537012 0.43283188191772 127.600 > 57 90 Te 0.63416101478118 0.11666007537012 0.43283188191772 127.600 > 57 91 Te 0.13416101478118 0.61666007537012 0.43283188191772 127.600 > 57 92 Te 0.63416101478118 0.61666007537012 0.43283188191772 127.600 > 57 93 Te 0.13416101478118 0.11666007537012 0.93283188191772 127.600 > 57 94 Te 0.63416101478118 0.11666007537012 0.93283188191772 127.600 > 57 95 Te 0.13416101478118 0.61666007537012 0.93283188191772 127.600 > 57 96 Te 0.63416101478118 0.61666007537012 0.93283188191772 127.600 > 57 97 Te 0.36583898521882 0.38333992462988 0.43283188191772 127.600 > 65 98 Te 0.86583898521882 0.38333992462988 0.43283188191772 127.600 > 65 99 Te 0.36583898521882 0.88333992462988 0.43283188191772 127.600 > 65 100 Te 0.86583898521882 0.88333992462988 0.43283188191772 127.600 > 65 101 Te 0.36583898521882 0.38333992462988 0.93283188191772 127.600 > 65 102 Te 0.86583898521882 0.38333992462988 0.93283188191772 127.600 > 65 103 Te 0.36583898521882 0.88333992462988 0.93283188191772 127.600 > 65 104 Te 0.86583898521882 0.88333992462988 0.93283188191772 127.600 > 65 105 Te 0.36666007537012 0.11583898521882 0.31716811808228 127.600 > 73 106 Te 0.86666007537012 0.11583898521882 0.31716811808228 127.600 > 73 107 Te 0.36666007537012 0.61583898521882 0.31716811808228 127.600 > 73 108 Te 0.86666007537012 0.61583898521882 0.31716811808228 127.600 > 73 109 Te 0.36666007537012 0.11583898521882 0.81716811808228 127.600 > 73 110 Te 0.86666007537012 0.11583898521882 0.81716811808228 127.600 > 73 111 Te 0.36666007537012 0.61583898521882 0.81716811808228 127.600 > 73 112 Te 0.86666007537012 0.61583898521882 0.81716811808228 127.600 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.9550595 -0.0000004 0.0000000 0.0000004 8.9550595 0.0000000 0.0000000 0.0000000 8.7664053 -------------------------- Born effective charges -------------------------- 1 Al 2.2318532 -0.0590359 0.0000000 0.0590359 2.2318532 0.0000000 0.0000000 0.0000000 2.7103268 2 Al 2.4371057 0.4880709 0.0000000 -0.4880709 2.4371057 0.0000000 0.0000000 0.0000000 2.3014978 3 Zn 2.1207832 -0.2819516 0.0000000 0.2819516 2.1207832 0.0000000 0.0000000 0.0000000 1.8746906 4 Te -1.5999003 0.4210058 0.3733724 0.4945475 -1.7949707 0.4605413 0.4252023 0.4218899 -1.7216288 5 Te -1.7949707 -0.4945475 -0.4605413 -0.4210058 -1.5999003 0.3733724 -0.4218899 0.4252023 -1.7216288 6 Te -1.7949707 -0.4945475 0.4605413 -0.4210058 -1.5999003 -0.3733724 0.4218899 -0.4252023 -1.7216288 7 Te -1.5999003 0.4210058 -0.3733724 0.4945475 -1.7949707 -0.4605413 -0.4252023 -0.4218899 -1.7216288 ---------------------------------------------------------------------------- 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: -0.00000004 (xzy) -0.00000004 (xzy) -0.00000004 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000003 (xy) -0.00000003 (xy) 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 22:36:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:36:28]------------------------- 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 -2.985495970000000 2.985495970000000 5.881151185000000 b 2.985495970000000 -2.985495970000000 5.881151185000000 c 2.985495970000000 2.985495970000000 -5.881151185000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 3 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 4 Te 0.40265826572693 0.90101608542433 0.03500187882213 127.600 5 Te 0.09898391457567 0.13398579339781 0.50164218030260 127.600 6 Te 0.63234361309521 0.59734173427307 0.49835781969740 127.600 7 Te 0.86601420660219 0.36765638690479 0.96499812117787 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.941983879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.941983879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 23.524604740000001 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 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 33 34 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 33 35 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 33 36 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 33 37 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 33 38 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 33 39 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 33 40 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 33 41 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 > 33 42 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 33 43 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 33 44 Zn 0.75000000000000 0.75000000000000 0.25000000000000 65.380 > 33 45 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 33 46 Zn 0.75000000000000 0.25000000000000 0.75000000000000 65.380 > 33 47 Zn 0.25000000000000 0.75000000000000 0.75000000000000 65.380 > 33 48 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 33 49 Te 0.38333992462988 0.13416101478118 0.06716811808228 127.600 > 49 50 Te 0.88333992462988 0.13416101478118 0.06716811808228 127.600 > 49 51 Te 0.38333992462988 0.63416101478118 0.06716811808228 127.600 > 49 52 Te 0.88333992462988 0.63416101478118 0.06716811808228 127.600 > 49 53 Te 0.38333992462988 0.13416101478118 0.56716811808228 127.600 > 49 54 Te 0.88333992462988 0.13416101478118 0.56716811808228 127.600 > 49 55 Te 0.38333992462988 0.63416101478118 0.56716811808228 127.600 > 49 56 Te 0.88333992462988 0.63416101478118 0.56716811808228 127.600 > 49 57 Te 0.38416101478118 0.36666007537012 0.18283188191772 127.600 > 57 58 Te 0.88416101478118 0.36666007537012 0.18283188191772 127.600 > 57 59 Te 0.38416101478118 0.86666007537012 0.18283188191772 127.600 > 57 60 Te 0.88416101478118 0.86666007537012 0.18283188191772 127.600 > 57 61 Te 0.38416101478118 0.36666007537012 0.68283188191772 127.600 > 57 62 Te 0.88416101478118 0.36666007537012 0.68283188191772 127.600 > 57 63 Te 0.38416101478118 0.86666007537012 0.68283188191772 127.600 > 57 64 Te 0.88416101478118 0.86666007537012 0.68283188191772 127.600 > 57 65 Te 0.11583898521882 0.13333992462988 0.18283188191772 127.600 > 65 66 Te 0.61583898521882 0.13333992462988 0.18283188191772 127.600 > 65 67 Te 0.11583898521882 0.63333992462988 0.18283188191772 127.600 > 65 68 Te 0.61583898521882 0.63333992462988 0.18283188191772 127.600 > 65 69 Te 0.11583898521882 0.13333992462988 0.68283188191772 127.600 > 65 70 Te 0.61583898521882 0.13333992462988 0.68283188191772 127.600 > 65 71 Te 0.11583898521882 0.63333992462988 0.68283188191772 127.600 > 65 72 Te 0.61583898521882 0.63333992462988 0.68283188191772 127.600 > 65 73 Te 0.11666007537012 0.36583898521882 0.06716811808228 127.600 > 73 74 Te 0.61666007537012 0.36583898521882 0.06716811808228 127.600 > 73 75 Te 0.11666007537012 0.86583898521882 0.06716811808228 127.600 > 73 76 Te 0.61666007537012 0.86583898521882 0.06716811808228 127.600 > 73 77 Te 0.11666007537012 0.36583898521882 0.56716811808228 127.600 > 73 78 Te 0.61666007537012 0.36583898521882 0.56716811808228 127.600 > 73 79 Te 0.11666007537012 0.86583898521882 0.56716811808228 127.600 > 73 80 Te 0.61666007537012 0.86583898521882 0.56716811808228 127.600 > 73 81 Te 0.13333992462988 0.38416101478118 0.31716811808228 127.600 > 49 82 Te 0.63333992462988 0.38416101478118 0.31716811808228 127.600 > 49 83 Te 0.13333992462988 0.88416101478118 0.31716811808228 127.600 > 49 84 Te 0.63333992462988 0.88416101478118 0.31716811808228 127.600 > 49 85 Te 0.13333992462988 0.38416101478118 0.81716811808228 127.600 > 49 86 Te 0.63333992462988 0.38416101478118 0.81716811808228 127.600 > 49 87 Te 0.13333992462988 0.88416101478118 0.81716811808228 127.600 > 49 88 Te 0.63333992462988 0.88416101478118 0.81716811808228 127.600 > 49 89 Te 0.13416101478118 0.11666007537012 0.43283188191772 127.600 > 57 90 Te 0.63416101478118 0.11666007537012 0.43283188191772 127.600 > 57 91 Te 0.13416101478118 0.61666007537012 0.43283188191772 127.600 > 57 92 Te 0.63416101478118 0.61666007537012 0.43283188191772 127.600 > 57 93 Te 0.13416101478118 0.11666007537012 0.93283188191772 127.600 > 57 94 Te 0.63416101478118 0.11666007537012 0.93283188191772 127.600 > 57 95 Te 0.13416101478118 0.61666007537012 0.93283188191772 127.600 > 57 96 Te 0.63416101478118 0.61666007537012 0.93283188191772 127.600 > 57 97 Te 0.36583898521882 0.38333992462988 0.43283188191772 127.600 > 65 98 Te 0.86583898521882 0.38333992462988 0.43283188191772 127.600 > 65 99 Te 0.36583898521882 0.88333992462988 0.43283188191772 127.600 > 65 100 Te 0.86583898521882 0.88333992462988 0.43283188191772 127.600 > 65 101 Te 0.36583898521882 0.38333992462988 0.93283188191772 127.600 > 65 102 Te 0.86583898521882 0.38333992462988 0.93283188191772 127.600 > 65 103 Te 0.36583898521882 0.88333992462988 0.93283188191772 127.600 > 65 104 Te 0.86583898521882 0.88333992462988 0.93283188191772 127.600 > 65 105 Te 0.36666007537012 0.11583898521882 0.31716811808228 127.600 > 73 106 Te 0.86666007537012 0.11583898521882 0.31716811808228 127.600 > 73 107 Te 0.36666007537012 0.61583898521882 0.31716811808228 127.600 > 73 108 Te 0.86666007537012 0.61583898521882 0.31716811808228 127.600 > 73 109 Te 0.36666007537012 0.11583898521882 0.81716811808228 127.600 > 73 110 Te 0.86666007537012 0.11583898521882 0.81716811808228 127.600 > 73 111 Te 0.36666007537012 0.61583898521882 0.81716811808228 127.600 > 73 112 Te 0.86666007537012 0.61583898521882 0.81716811808228 127.600 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.9550595 -0.0000004 0.0000000 0.0000004 8.9550595 0.0000000 0.0000000 0.0000000 8.7664053 -------------------------- Born effective charges -------------------------- 1 Al 2.2318532 -0.0590359 0.0000000 0.0590359 2.2318532 0.0000000 0.0000000 0.0000000 2.7103268 2 Al 2.4371057 0.4880709 0.0000000 -0.4880709 2.4371057 0.0000000 0.0000000 0.0000000 2.3014978 3 Zn 2.1207832 -0.2819516 0.0000000 0.2819516 2.1207832 0.0000000 0.0000000 0.0000000 1.8746906 4 Te -1.5999003 0.4210058 0.3733724 0.4945475 -1.7949707 0.4605413 0.4252023 0.4218899 -1.7216288 5 Te -1.7949707 -0.4945475 -0.4605413 -0.4210058 -1.5999003 0.3733724 -0.4218899 0.4252023 -1.7216288 6 Te -1.7949707 -0.4945475 0.4605413 -0.4210058 -1.5999003 -0.3733724 0.4218899 -0.4252023 -1.7216288 7 Te -1.5999003 0.4210058 -0.3733724 0.4945475 -1.7949707 -0.4605413 -0.4252023 -0.4218899 -1.7216288 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (xzy) -0.00000004 (xzy) -0.00000004 (xyz) Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) --------------------------- 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: 0.70, Number of G-points: 297, Lambda: 0.22 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 5.98e-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 1.792 ( -0.000 0.000 0.000) 0.000 1.792 ( 0.000 0.000 0.000) 0.000 2.297 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 -0.000 0.000) 0.000 2.870 ( 0.000 -0.000 0.000) 0.000 3.040 ( 0.000 0.000 0.000) 0.000 3.870 ( -0.000 0.000 0.000) 0.000 4.261 ( 0.000 0.000 0.000) 0.000 4.936 ( 0.000 0.000 0.000) 0.000 4.936 ( 0.000 0.000 0.000) 0.000 5.437 ( 0.000 0.000 0.000) 0.000 7.993 ( 0.000 0.000 0.000) 0.000 8.597 ( 0.000 -0.000 0.000) 0.000 8.597 ( 0.000 0.000 0.000) 0.000 9.482 ( 0.000 0.000 0.000) 0.000 9.482 ( -0.000 0.000 0.000) 0.000 9.724 ( -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 5.98e-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| 0.843 ( 16.787 -0.001 0.140) 16.788 1.039 ( 14.964 -0.978 12.843) 19.743 1.431 ( 17.761 1.298 12.180) 21.575 1.797 ( -1.437 0.609 1.186) 1.961 1.922 ( -2.555 1.162 -0.796) 2.917 2.045 ( 3.451 -3.297 -3.628) 5.995 2.329 ( -0.469 -0.645 -4.372) 4.444 2.438 ( 0.475 2.814 -1.640) 3.291 2.789 ( 0.450 -1.298 -2.840) 3.155 3.106 ( -0.763 0.170 3.471) 3.558 3.783 ( -5.470 0.260 0.792) 5.533 4.130 ( -3.325 -0.079 -3.554) 4.867 5.005 ( 2.580 -0.006 -0.146) 2.584 5.118 ( 2.777 -0.183 -1.852) 3.343 5.349 ( -5.756 0.051 1.393) 5.922 8.011 ( -5.757 0.065 6.398) 8.607 8.580 ( 0.102 -0.439 -1.608) 1.670 8.877 ( 4.818 0.834 -1.532) 5.123 9.448 ( -8.315 -0.719 1.612) 8.500 9.597 ( -1.660 0.148 3.495) 3.872 9.931 ( 2.604 0.156 -0.363) 2.634 ======================= 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 5.98e-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| 1.274 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 -0.000 0.000) 0.000 1.606 ( -0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 2.010 ( 0.000 -0.000 0.000) 0.000 2.099 ( 0.000 -0.000 0.000) 0.000 2.217 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.764 ( 0.000 -0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.511 ( 0.000 -0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 5.114 ( 0.000 -0.000 0.000) 0.000 5.142 ( 0.000 0.000 0.000) 0.000 5.188 ( 0.000 0.000 0.000) 0.000 7.943 ( 0.000 -0.000 0.000) 0.000 8.560 ( 0.000 -0.000 0.000) 0.000 9.044 ( 0.000 0.000 0.000) 0.000 9.182 ( 0.000 -0.000 0.000) 0.000 9.589 ( 0.000 -0.000 0.000) 0.000 10.001 ( 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 5.98e-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| 0.513 ( 10.916 12.045 0.000) 16.255 0.694 ( 16.456 16.226 -0.000) 23.110 0.992 ( 21.349 20.779 -0.000) 29.792 1.790 ( 0.635 -1.247 -0.000) 1.400 1.904 ( 1.530 2.983 0.000) 3.353 2.131 ( -6.635 -5.332 0.000) 8.512 2.371 ( -2.060 -2.655 -0.000) 3.361 2.453 ( -0.587 -1.424 -0.000) 1.540 2.839 ( -1.759 -1.091 0.000) 2.070 3.069 ( 1.661 1.504 -0.000) 2.240 3.833 ( -0.937 -1.153 -0.000) 1.486 4.219 ( -1.808 -1.779 0.000) 2.537 4.948 ( 0.298 0.704 0.000) 0.765 5.161 ( 1.622 1.593 -0.000) 2.274 5.387 ( -2.107 -2.222 -0.000) 3.062 7.953 ( -1.362 -1.416 -0.000) 1.965 8.627 ( 1.312 1.476 0.000) 1.974 8.845 ( 1.909 1.224 -0.000) 2.267 9.524 ( 0.179 2.540 0.000) 2.546 9.600 ( -3.421 -5.649 -0.000) 6.605 9.880 ( -1.066 -0.716 0.000) 1.284 ======================= 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 5.98e-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| 1.236 ( 11.968 4.827 -5.111) 13.880 1.243 ( 10.966 -3.330 4.949) 12.483 1.637 ( -3.726 0.076 4.960) 6.204 1.796 ( -0.495 -1.230 3.147) 3.415 1.849 ( 0.381 -3.308 2.437) 4.126 2.005 ( 3.900 -6.974 -2.032) 8.245 2.317 ( -1.231 -5.206 -1.789) 5.641 2.453 ( 0.382 -3.283 -0.549) 3.351 2.780 ( 0.204 2.956 0.591) 3.021 3.188 ( 4.391 5.189 2.543) 7.258 3.726 ( -3.993 5.183 -3.133) 7.254 4.059 ( -2.975 0.328 -1.607) 3.397 5.031 ( 2.950 -2.297 0.098) 3.740 5.175 ( -1.470 0.270 -0.878) 1.734 5.253 ( -2.392 2.460 0.972) 3.566 7.938 ( -1.112 0.416 2.205) 2.505 8.631 ( 0.198 4.863 -1.379) 5.059 8.989 ( 4.263 0.208 0.078) 4.268 9.259 ( -6.929 0.011 1.154) 7.025 9.632 ( 0.827 3.932 -0.586) 4.061 9.936 ( 1.717 -3.340 0.919) 3.866 ======================= 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 5.98e-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| 1.158 ( -9.422 2.082 1.072) 9.709 1.442 ( -7.854 -7.185 -8.003) 13.317 1.634 ( 1.612 -2.110 -0.483) 2.699 1.764 ( 0.044 -3.662 -1.939) 4.144 1.908 ( -0.224 -6.749 0.728) 6.792 2.115 ( -0.190 1.607 -0.026) 1.619 2.260 ( 2.855 -0.235 3.610) 4.608 2.362 ( -3.319 -4.427 -0.190) 5.536 2.805 ( -1.943 3.503 1.950) 4.455 3.262 ( -3.990 5.856 -4.946) 8.641 3.664 ( 6.371 3.537 1.288) 7.400 4.013 ( 0.278 -0.072 2.669) 2.684 5.029 ( -3.033 -1.740 0.228) 3.504 5.159 ( 1.105 -0.160 0.428) 1.196 5.273 ( 2.400 2.580 -0.243) 3.532 7.986 ( 3.467 -0.421 -2.096) 4.073 8.622 ( 0.239 5.185 -0.084) 5.191 8.947 ( -6.364 -0.255 2.319) 6.778 9.301 ( 6.963 0.745 -0.698) 7.038 9.664 ( 3.577 2.263 -4.521) 6.193 9.955 ( -1.233 -2.603 -0.962) 3.036 ======================= 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 5.98e-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| 0.671 ( -9.801 10.791 -6.802) 16.086 0.695 ( -8.433 6.684 -14.096) 17.734 1.269 ( -16.423 17.113 -17.066) 29.220 1.779 ( 0.870 0.321 1.018) 1.377 1.894 ( -2.612 1.772 1.063) 3.331 2.072 ( 4.120 -4.866 4.451) 7.776 2.328 ( 1.038 -2.435 4.131) 4.906 2.439 ( 0.992 1.492 1.992) 2.680 2.777 ( -1.386 0.472 5.172) 5.375 3.130 ( 0.417 -0.307 -4.615) 4.644 3.856 ( 2.206 -2.032 -2.141) 3.685 4.170 ( 1.700 -1.783 4.319) 4.972 4.950 ( -0.439 0.444 -0.153) 0.643 5.099 ( -3.981 3.816 3.143) 6.347 5.427 ( 3.636 -3.569 -1.595) 5.339 8.098 ( 6.467 -6.366 -9.420) 13.080 8.606 ( -2.313 1.244 1.901) 3.243 8.809 ( -1.475 2.988 2.818) 4.364 9.575 ( 2.111 -3.240 -2.723) 4.729 9.604 ( 0.515 -0.474 -3.413) 3.484 9.873 ( -0.072 0.648 -0.150) 0.670 ======================= 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 5.98e-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| 0.937 ( 8.076 8.978 0.000) 12.076 1.334 ( 13.277 13.091 -0.000) 18.645 1.613 ( 7.799 3.732 -0.000) 8.646 1.713 ( -7.327 -2.201 0.000) 7.651 1.762 ( -0.330 -8.732 -0.000) 8.739 1.940 ( -9.309 0.735 0.000) 9.338 2.215 ( -6.638 -9.329 -0.000) 11.450 2.395 ( 1.619 0.165 -0.000) 1.628 2.822 ( 0.504 1.606 0.000) 1.684 3.183 ( 4.262 4.262 -0.000) 6.027 3.855 ( 2.866 2.014 -0.000) 3.503 4.140 ( -1.760 -1.606 0.000) 2.382 4.969 ( 0.024 0.717 0.000) 0.717 5.211 ( -0.742 -1.233 -0.000) 1.439 5.303 ( -0.156 0.204 0.000) 0.257 7.924 ( 0.296 0.245 -0.000) 0.384 8.706 ( 3.099 1.527 -0.000) 3.455 8.951 ( 2.810 4.237 0.000) 5.084 9.373 ( -5.962 -2.615 0.000) 6.510 9.626 ( 4.472 -1.543 -0.000) 4.731 9.861 ( -0.484 2.206 0.000) 2.259 ======================= 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 5.98e-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| 1.247 ( -2.525 -3.032 3.393) 5.204 1.475 ( 3.691 1.597 -3.774) 5.515 1.554 ( -1.857 -8.673 1.278) 8.962 1.635 ( -3.854 -5.134 0.633) 6.450 1.818 ( 6.249 -1.844 1.356) 6.655 1.929 ( 4.366 -8.229 -1.716) 9.472 2.046 ( -2.260 -8.645 5.726) 10.612 2.367 ( -2.741 -3.311 -5.995) 7.377 2.896 ( 0.426 5.329 3.153) 6.206 3.455 ( 5.489 7.561 2.819) 9.759 3.808 ( -3.013 7.880 -5.273) 9.949 4.017 ( -2.703 0.737 0.372) 2.826 5.036 ( 1.142 -2.872 -0.004) 3.090 5.073 ( -1.480 -2.136 -0.031) 2.599 5.346 ( 0.415 4.907 0.473) 4.947 7.964 ( 1.136 1.068 0.193) 1.571 8.785 ( 0.459 8.423 -1.311) 8.537 9.002 ( -3.596 -0.427 2.332) 4.307 9.225 ( 2.949 0.858 -0.559) 3.122 9.738 ( 2.561 -1.109 -4.391) 5.203 9.917 ( 0.655 1.810 1.306) 2.326 ======================= 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 5.98e-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| 1.084 ( -5.014 5.209 -1.152) 7.321 1.161 ( -3.922 2.030 -7.869) 9.023 1.668 ( 4.340 -0.518 0.380) 4.387 1.718 ( 0.984 -1.585 -0.270) 1.885 1.800 ( 2.277 -2.547 -1.010) 3.562 2.141 ( -0.755 -2.619 -3.844) 4.713 2.227 ( -0.453 -1.483 5.419) 5.636 2.350 ( 5.749 -0.932 0.328) 5.833 2.807 ( -5.526 4.144 2.190) 7.246 3.297 ( -5.302 5.776 -5.912) 9.819 3.792 ( 1.000 -0.895 0.936) 1.636 4.005 ( 0.417 -0.624 4.600) 4.661 4.971 ( -0.203 0.393 -0.267) 0.517 5.171 ( -0.200 0.083 1.153) 1.173 5.333 ( 0.268 -0.324 -0.534) 0.679 8.026 ( 2.894 -2.738 -2.703) 4.814 8.685 ( -5.246 2.278 1.803) 5.996 8.882 ( -1.359 4.973 0.692) 5.201 9.402 ( 3.950 -3.788 -1.359) 5.639 9.714 ( 0.214 -2.942 -4.597) 5.462 9.918 ( 0.832 0.927 -2.376) 2.683 ======================= 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 5.98e-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| 1.154 ( -1.242 0.165 0.000) 1.253 1.406 ( -0.168 -3.444 -0.000) 3.448 1.560 ( -7.058 -4.141 0.000) 8.183 1.598 ( -1.044 -8.372 -0.000) 8.437 1.627 ( -9.711 -5.665 0.000) 11.242 1.813 ( -2.729 -0.497 0.000) 2.774 1.962 ( 4.649 4.635 -0.000) 6.565 2.453 ( -0.374 -0.218 0.000) 0.433 2.893 ( 2.135 2.238 0.000) 3.093 3.426 ( 6.377 6.360 -0.000) 9.006 3.985 ( 2.895 1.941 -0.000) 3.485 4.087 ( -0.753 -0.355 0.000) 0.832 4.972 ( -0.530 -0.089 0.000) 0.537 5.080 ( -3.310 -3.506 -0.000) 4.822 5.395 ( 2.590 2.786 0.000) 3.804 7.964 ( 1.239 1.236 -0.000) 1.750 8.825 ( 6.180 0.689 -0.000) 6.218 9.107 ( -2.431 6.692 0.000) 7.120 9.242 ( -1.730 -0.572 0.000) 1.822 9.619 ( 2.270 -5.024 -0.000) 5.513 9.986 ( 2.925 5.300 0.000) 6.053 ======================= 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 5.98e-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| 1.171 ( -0.535 0.229 2.987) 3.043 1.303 ( -0.403 -0.400 -0.906) 1.069 1.489 ( 3.599 -3.324 3.088) 5.791 1.673 ( 5.266 -1.867 1.395) 5.758 1.741 ( 1.864 -7.811 -1.741) 8.217 1.877 ( 8.447 -4.021 6.450) 11.363 2.063 ( -0.330 -2.123 -3.814) 4.378 2.266 ( 1.794 -0.244 -7.276) 7.498 2.961 ( -3.268 3.055 3.727) 5.823 3.623 ( -1.636 2.275 1.955) 3.417 3.858 ( -5.477 4.165 -4.036) 7.977 3.986 ( -2.068 2.523 0.589) 3.315 4.975 ( 0.298 -0.616 -0.086) 0.690 5.069 ( 2.979 -2.501 0.140) 3.892 5.411 ( -2.294 2.350 0.290) 3.297 7.993 ( 0.314 -0.257 -0.242) 0.473 8.826 ( -7.911 1.546 2.027) 8.312 9.030 ( 1.450 6.914 -1.121) 7.153 9.309 ( 3.629 -1.870 -1.844) 4.480 9.657 ( 0.625 -6.603 -1.596) 6.822 10.003 ( -1.209 3.295 -1.550) 3.837 ======================= 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 5.98e-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| 1.150 ( -1.857 9.146 1.207) 9.411 1.400 ( 7.358 7.801 -7.768) 13.242 1.684 ( 0.729 -2.843 0.464) 2.972 1.809 ( 6.695 0.536 2.067) 7.028 1.934 ( 4.259 4.495 -5.745) 8.447 2.012 ( 0.212 -3.674 -0.630) 3.734 2.227 ( 0.231 0.307 4.986) 5.001 2.453 ( 3.751 0.085 -0.010) 3.752 2.768 ( -4.046 2.736 2.009) 5.281 3.275 ( -6.070 4.102 -5.395) 9.098 3.665 ( -3.365 -6.692 1.946) 7.739 4.011 ( 0.042 -0.096 2.855) 2.857 5.034 ( 2.066 2.688 -0.190) 3.395 5.156 ( -0.349 -0.580 0.829) 1.070 5.271 ( -2.377 -2.621 -0.583) 3.586 7.988 ( 0.423 -3.596 -2.190) 4.232 8.593 ( -4.353 0.924 1.990) 4.875 8.991 ( -0.984 5.399 -0.152) 5.490 9.297 ( -0.728 -7.340 -2.309) 7.729 9.633 ( -1.220 -2.577 -0.867) 2.981 9.971 ( 1.949 0.547 -2.405) 3.143 ======================= 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 5.98e-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| 1.226 ( 2.906 11.031 2.765) 11.738 1.285 ( -1.178 12.275 -3.711) 12.877 1.588 ( -0.201 -2.885 -4.419) 5.281 1.700 ( -3.317 -1.662 -2.033) 4.231 1.918 ( -4.115 2.496 -1.976) 5.202 2.119 ( -3.280 1.294 2.495) 4.319 2.280 ( -6.900 -1.633 -1.403) 7.228 2.397 ( -1.417 1.831 2.077) 3.111 2.815 ( 2.119 -0.634 -0.714) 2.324 3.187 ( 5.180 4.894 -1.985) 7.398 3.711 ( 4.943 -4.337 2.426) 7.009 4.061 ( 0.360 -3.019 1.734) 3.500 5.037 ( -1.980 3.032 0.448) 3.649 5.167 ( -0.011 -2.079 0.250) 2.094 5.263 ( 2.625 -1.774 -0.557) 3.217 7.936 ( 0.416 -1.099 -2.194) 2.489 8.617 ( 3.851 -1.215 -0.255) 4.046 8.999 ( 1.325 6.471 2.236) 6.973 9.297 ( 1.409 -6.259 0.338) 6.424 9.578 ( 1.196 -1.704 -3.329) 3.926 9.954 ( -2.162 2.725 0.689) 3.546 ======================= 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 5.98e-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| 1.065 ( 0.000 0.000 -0.000) 0.000 1.283 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 0.000 -0.000) 0.000 1.498 ( 0.000 0.000 -0.000) 0.000 1.638 ( -0.000 -0.000 0.000) 0.000 1.648 ( 0.000 0.000 -0.000) 0.000 2.171 ( 0.000 0.000 -0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 -0.000) 0.000 3.592 ( 0.000 0.000 -0.000) 0.000 3.998 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.946 ( 0.000 0.000 0.000) 0.000 5.011 ( 0.000 0.000 -0.000) 0.000 5.460 ( 0.000 0.000 -0.000) 0.000 7.995 ( 0.000 0.000 0.000) 0.000 8.953 ( 0.000 0.000 0.000) 0.000 9.047 ( 0.000 0.000 -0.000) 0.000 9.297 ( 0.000 0.000 0.000) 0.000 9.569 ( 0.000 0.000 0.000) 0.000 10.092 ( 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 5.98e-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| 1.248 ( 2.773 4.215 2.553) 5.654 1.425 ( 1.281 -2.880 -2.164) 3.823 1.576 ( 5.720 2.319 2.157) 6.538 1.650 ( 6.173 -3.097 0.160) 6.908 1.807 ( 0.631 -3.528 -0.144) 3.587 1.928 ( 7.771 0.504 3.031) 8.356 2.064 ( 10.179 -0.440 0.592) 10.205 2.377 ( 2.923 1.483 -5.546) 6.442 2.893 ( -5.486 0.301 3.258) 6.387 3.465 ( -6.993 -6.380 2.653) 9.831 3.787 ( -8.376 3.637 -4.379) 10.127 4.020 ( -0.887 2.637 -0.033) 2.783 5.032 ( 2.921 0.462 0.079) 2.958 5.081 ( 2.058 -0.209 -0.262) 2.085 5.350 ( -4.711 -0.238 0.318) 4.728 7.965 ( -1.090 -1.214 0.209) 1.645 8.696 ( -6.450 1.348 1.790) 6.828 9.143 ( -2.539 1.248 -2.763) 3.955 9.263 ( 0.437 -3.046 -2.042) 3.693 9.579 ( -0.325 -0.908 2.282) 2.478 9.984 ( -0.723 -1.608 -1.796) 2.517 ======================= 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 5.98e-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| 0.447 ( -21.369 0.898 0.000) 21.388 0.466 ( -21.079 -0.053 0.000) 21.080 0.674 ( -30.980 -0.669 0.000) 30.987 1.803 ( -0.604 -1.167 -0.000) 1.314 1.863 ( -5.331 1.116 0.000) 5.447 2.198 ( 7.970 0.242 -0.000) 7.973 2.412 ( 2.313 0.196 -0.000) 2.321 2.455 ( -0.485 -0.579 -0.000) 0.755 2.856 ( 1.308 0.209 -0.000) 1.324 3.049 ( -0.701 -0.070 0.000) 0.704 3.844 ( 2.364 -0.060 -0.000) 2.365 4.238 ( 2.223 0.008 -0.000) 2.223 4.957 ( -1.899 0.231 0.000) 1.913 5.129 ( -0.722 -0.045 0.000) 0.723 5.406 ( 2.863 -0.069 -0.000) 2.864 7.972 ( 1.832 -0.034 -0.000) 1.833 8.600 ( -0.180 0.127 0.000) 0.221 8.832 ( -1.852 -0.428 0.000) 1.901 9.485 ( 0.032 0.555 0.000) 0.556 9.661 ( 5.466 -0.373 -0.000) 5.478 9.912 ( -1.014 0.109 0.000) 1.020 ======================= 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 5.98e-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| 0.534 ( 10.132 0.117 12.983) 16.469 0.715 ( 15.196 -0.658 17.211) 22.968 1.000 ( 21.301 0.489 21.532) 30.292 1.796 ( 0.998 0.869 -0.713) 1.503 1.846 ( 5.454 -0.816 -1.391) 5.688 2.129 ( -6.930 -0.073 -5.776) 9.022 2.365 ( -2.005 -1.370 -4.833) 5.409 2.418 ( 1.567 1.642 -3.335) 4.034 2.766 ( 1.253 -0.292 -6.769) 6.890 3.135 ( -1.519 0.034 5.782) 5.978 3.879 ( -3.418 0.051 3.078) 4.599 4.189 ( -2.153 -0.032 -4.269) 4.781 4.959 ( 1.745 0.052 0.133) 1.751 5.033 ( 5.462 -0.106 -3.407) 6.439 5.470 ( -5.621 0.026 1.602) 5.844 8.199 ( -13.610 0.082 11.643) 17.910 8.573 ( 0.469 -0.571 -2.266) 2.383 8.787 ( 4.223 0.742 -3.380) 5.460 9.554 ( -1.735 -0.382 6.052) 6.308 9.644 ( -0.597 -0.147 1.411) 1.539 9.875 ( 1.998 0.287 -1.106) 2.302 ======================= 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 5.98e-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| 1.134 ( 10.110 -0.252 0.533) 10.127 1.514 ( 6.569 -1.830 8.226) 10.685 1.670 ( -2.987 1.721 -0.427) 3.474 1.865 ( 0.046 4.567 4.180) 6.191 1.974 ( 2.087 -2.816 0.140) 3.508 2.048 ( 4.678 -2.131 0.245) 5.146 2.236 ( -0.317 -1.343 -4.656) 4.856 2.441 ( 4.505 3.276 -1.606) 5.797 2.754 ( 1.440 -1.655 -2.769) 3.533 3.202 ( 2.491 0.413 4.711) 5.345 3.627 ( -8.600 0.059 -0.727) 8.631 4.012 ( -0.780 -0.109 -2.668) 2.782 5.058 ( 2.873 0.407 -0.213) 2.909 5.146 ( 1.655 -0.431 -0.483) 1.777 5.248 ( -5.064 0.033 0.363) 5.077 7.993 ( -4.697 0.105 2.566) 5.354 8.554 ( 0.502 -0.824 -1.128) 1.485 8.965 ( 5.625 1.285 -1.065) 5.868 9.289 ( -8.286 -0.126 1.457) 8.414 9.627 ( -3.297 -0.850 2.915) 4.483 9.991 ( 0.953 0.409 1.772) 2.054 ======================= 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 5.98e-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| 1.172 ( -13.341 0.041 3.549) 13.805 1.315 ( -10.950 1.208 -8.732) 14.058 1.603 ( 2.329 -1.953 -6.289) 6.985 1.765 ( 1.028 -2.707 -3.230) 4.338 1.923 ( -6.107 2.757 -2.985) 7.335 2.124 ( -1.464 3.072 5.485) 6.455 2.369 ( -2.445 -0.483 5.451) 5.994 2.448 ( -1.343 -3.350 -0.666) 3.669 2.775 ( 1.686 1.798 -0.669) 2.554 3.129 ( -3.524 -0.039 -2.000) 4.052 3.660 ( 6.053 -0.512 1.932) 6.375 4.056 ( 3.569 0.067 1.362) 3.821 5.065 ( -3.094 0.104 0.376) 3.119 5.156 ( -0.786 -0.130 0.422) 0.901 5.235 ( 4.855 0.255 -0.799) 4.927 7.933 ( 1.784 -0.052 -2.642) 3.188 8.576 ( 0.534 -0.232 0.789) 0.980 8.986 ( -5.151 0.054 0.743) 5.205 9.268 ( 7.608 1.024 -0.495) 7.692 9.574 ( 0.516 -1.215 -1.844) 2.267 9.980 ( -2.166 0.341 0.468) 2.242 ======================= 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 5.98e-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| 0.937 ( 15.152 5.063 0.536) 15.985 0.964 ( 14.437 1.396 5.790) 15.618 1.590 ( 12.018 9.083 10.320) 18.261 1.775 ( -2.234 -2.498 -0.285) 3.363 1.902 ( -0.293 -4.692 -2.730) 5.436 1.973 ( -3.191 -1.126 2.298) 4.091 2.310 ( 0.700 -0.631 -4.255) 4.358 2.451 ( -0.100 -2.891 0.662) 2.967 2.781 ( -0.065 1.260 -1.936) 2.311 3.133 ( 1.027 2.365 2.730) 3.755 3.801 ( -3.130 1.267 -0.287) 3.389 4.120 ( -2.762 -0.779 -3.744) 4.718 4.978 ( 2.048 -1.416 0.236) 2.501 5.161 ( 2.051 2.937 -1.790) 4.005 5.338 ( -4.638 -1.142 1.152) 4.913 7.990 ( -3.825 -1.654 5.191) 6.657 8.623 ( 0.563 3.977 -1.868) 4.430 8.892 ( 4.580 0.486 -1.146) 4.746 9.428 ( -8.439 -1.433 1.535) 8.696 9.620 ( 0.570 1.901 1.905) 2.751 9.900 ( 1.664 -2.392 1.344) 3.209 ======================= 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 5.98e-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| 1.284 ( 0.559 1.051 -0.379) 1.249 1.483 ( 1.154 -5.993 0.868) 6.165 1.653 ( -0.666 1.033 -1.314) 1.799 1.775 ( -2.548 -7.382 0.140) 7.811 1.926 ( -2.137 -5.067 -2.016) 5.857 2.055 ( 5.154 -4.990 4.851) 8.660 2.229 ( 0.209 -0.735 -2.680) 2.787 2.424 ( -2.439 -7.033 0.656) 7.473 2.813 ( 1.169 4.683 -0.106) 4.828 3.333 ( -0.610 6.848 0.543) 6.896 3.577 ( 0.199 5.795 -0.650) 5.834 4.011 ( 0.041 0.497 -0.052) 0.502 5.092 ( 0.201 -2.338 0.032) 2.347 5.110 ( -0.346 -1.423 -0.065) 1.466 5.252 ( 0.156 4.480 0.231) 4.488 7.950 ( -0.060 0.604 0.008) 0.607 8.611 ( 0.717 4.703 -1.154) 4.896 9.052 ( -1.696 0.691 1.903) 2.641 9.204 ( 0.562 1.623 0.778) 1.886 9.613 ( 0.885 2.099 -2.481) 3.368 9.972 ( -0.409 -2.280 0.875) 2.477 ======================= 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 5.98e-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| 0.940 ( -15.175 6.836 1.382) 16.701 0.978 ( -15.185 -0.672 -8.044) 17.197 1.556 ( -8.784 8.342 -8.536) 14.819 1.764 ( 1.736 -1.865 -0.984) 2.731 1.873 ( 1.997 -3.555 -0.232) 4.084 2.062 ( -3.076 -1.811 1.730) 3.967 2.318 ( 0.770 -1.061 0.844) 1.559 2.390 ( 2.130 -1.981 1.712) 3.375 2.809 ( -1.199 0.675 1.661) 2.157 3.130 ( -0.883 2.429 -2.631) 3.688 3.794 ( 3.558 1.258 0.076) 3.775 4.122 ( 2.700 -0.793 3.696) 4.646 4.980 ( -2.254 -1.302 0.296) 2.620 5.163 ( -1.965 2.759 1.490) 3.700 5.337 ( 4.521 -1.058 -1.139) 4.781 7.989 ( 3.846 -1.622 -5.120) 6.606 8.633 ( -0.040 3.697 0.542) 3.736 8.874 ( -4.897 0.897 2.527) 5.583 9.448 ( 7.487 -1.314 -0.072) 7.602 9.610 ( 0.849 1.316 -4.809) 5.058 9.899 ( -2.283 -2.090 -0.108) 3.098 ======================= 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 5.98e-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| 0.851 ( -0.101 17.563 0.000) 17.564 1.041 ( 13.234 16.221 0.000) 20.935 1.404 ( 10.878 16.049 0.000) 19.388 1.752 ( -1.306 -3.232 -0.000) 3.486 1.875 ( -4.905 -5.275 -0.000) 7.203 2.094 ( -3.941 3.475 0.000) 5.254 2.310 ( -3.038 -3.485 -0.000) 4.623 2.416 ( -2.941 -1.226 0.000) 3.187 2.820 ( -0.246 -0.739 -0.000) 0.779 3.104 ( 3.184 1.977 -0.000) 3.748 3.797 ( 2.208 -2.235 -0.000) 3.142 4.164 ( -0.663 -3.358 -0.000) 3.423 4.985 ( -1.487 2.464 0.000) 2.878 5.185 ( 2.410 0.638 -0.000) 2.493 5.319 ( -0.648 -3.868 -0.000) 3.922 7.923 ( -0.212 -1.272 -0.000) 1.289 8.638 ( 3.150 -0.502 -0.000) 3.190 8.905 ( 1.400 4.604 0.000) 4.812 9.454 ( -0.819 -7.676 -0.000) 7.720 9.552 ( 1.605 0.031 -0.000) 1.606 9.902 ( -3.076 2.484 0.000) 3.954 ======================= 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 5.98e-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| 1.177 ( 8.476 -1.234 3.293) 9.177 1.385 ( 6.267 7.040 -8.768) 12.873 1.582 ( -2.661 -5.595 1.818) 6.456 1.712 ( 1.355 -4.140 -0.341) 4.369 1.780 ( -4.258 -3.921 1.009) 5.876 1.882 ( -2.038 -4.925 4.889) 7.232 2.132 ( -5.438 -11.345 5.002) 13.539 2.403 ( -0.165 -1.092 -4.474) 4.609 2.865 ( 2.022 4.475 2.251) 5.402 3.325 ( 6.394 7.401 3.542) 10.402 3.848 ( -0.436 5.806 -4.104) 7.124 4.064 ( -1.820 -0.065 -2.154) 2.821 4.989 ( 1.826 -1.486 0.131) 2.358 5.146 ( -3.743 -2.698 -0.492) 4.640 5.329 ( 1.093 4.057 0.700) 4.260 7.952 ( 0.101 0.885 1.326) 1.598 8.758 ( 1.937 6.332 -0.861) 6.678 8.998 ( 3.373 1.067 -0.505) 3.574 9.260 ( -5.367 -0.157 1.326) 5.531 9.687 ( 2.260 -0.615 -2.157) 3.184 9.896 ( 1.247 1.431 1.817) 2.628 ======================= 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 5.98e-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| 1.216 ( -7.044 3.004 4.152) 8.711 1.305 ( -8.164 -4.072 -4.039) 9.977 1.583 ( 3.199 -2.300 -1.658) 4.275 1.695 ( 1.943 -3.632 1.410) 4.353 1.771 ( 0.005 -5.168 -3.436) 6.206 2.090 ( 6.805 -3.962 -2.473) 8.254 2.177 ( 2.550 -7.279 0.003) 7.713 2.261 ( 2.224 -4.861 4.095) 6.734 2.906 ( -3.371 5.547 0.213) 6.494 3.423 ( -6.043 8.747 -5.544) 11.990 3.761 ( 2.050 5.105 2.723) 6.139 4.008 ( -0.620 -0.343 2.629) 2.723 4.995 ( -2.007 -1.444 -0.023) 2.472 5.131 ( 3.340 -2.317 0.475) 4.093 5.344 ( -0.851 3.763 -0.262) 3.867 7.981 ( 1.380 0.019 -1.277) 1.880 8.750 ( -0.791 6.483 -1.048) 6.615 8.959 ( -5.848 1.479 3.151) 6.806 9.307 ( 4.902 -0.493 -0.613) 4.964 9.684 ( 2.225 -1.371 -4.630) 5.316 9.925 ( -1.151 0.854 -0.132) 1.439 ======================= 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 5.98e-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| 1.162 ( -0.531 10.644 0.000) 10.657 1.432 ( -0.825 -6.096 -0.000) 6.151 1.612 ( 1.996 -0.990 -0.000) 2.228 1.645 ( 5.556 3.129 -0.000) 6.377 1.741 ( -8.650 0.320 0.000) 8.656 1.947 ( -12.907 -2.485 0.000) 13.144 2.047 ( -9.080 -3.229 0.000) 9.637 2.429 ( 1.915 2.154 0.000) 2.882 2.846 ( 2.160 0.594 -0.000) 2.240 3.289 ( 6.400 6.061 -0.000) 8.815 3.878 ( 6.647 -0.120 -0.000) 6.648 4.093 ( 0.229 -2.879 -0.000) 2.888 5.000 ( -1.863 2.041 0.000) 2.764 5.144 ( -2.412 -4.101 -0.000) 4.758 5.327 ( 3.669 1.357 -0.000) 3.912 7.935 ( 1.433 0.887 -0.000) 1.686 8.705 ( 5.198 -1.117 -0.000) 5.317 9.083 ( 2.811 7.534 0.000) 8.041 9.308 ( -2.165 -3.359 -0.000) 3.996 9.571 ( 2.152 -2.682 -0.000) 3.439 9.940 ( 0.646 4.088 0.000) 4.138 ======================= 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 5.98e-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| 1.199 ( -1.053 -1.018 6.638) 6.797 1.377 ( -5.178 -5.389 1.361) 7.596 1.463 ( -1.945 -5.120 1.524) 5.685 1.556 ( 3.930 -2.002 -0.349) 4.424 1.698 ( 2.286 -6.425 1.498) 6.982 1.775 ( 0.729 -6.064 5.524) 8.235 2.007 ( 4.639 3.281 -5.758) 8.090 2.299 ( -3.699 -3.292 -9.339) 10.570 2.991 ( 0.386 3.370 4.547) 5.673 3.599 ( 3.821 5.532 4.694) 8.200 3.942 ( -2.363 4.096 -4.091) 6.253 4.032 ( -1.743 1.060 -1.729) 2.674 4.977 ( 0.268 -2.507 0.020) 2.522 5.030 ( -0.355 -1.674 0.033) 1.711 5.434 ( 0.224 3.125 0.500) 3.173 7.986 ( 0.483 0.833 0.089) 0.967 8.957 ( 2.597 7.018 -0.826) 7.529 8.996 ( -4.896 0.091 2.758) 5.620 9.237 ( 2.479 0.270 -2.257) 3.364 9.639 ( 1.009 -5.717 -1.670) 6.041 10.016 ( 0.541 4.917 -0.945) 5.036 ======================= 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 5.98e-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| 1.211 ( -3.654 6.940 5.132) 9.373 1.272 ( 3.418 6.715 -4.457) 8.755 1.633 ( 4.434 -2.735 -1.310) 5.372 1.697 ( 3.299 -0.600 1.126) 3.537 1.803 ( 6.457 2.814 -2.863) 7.604 1.995 ( 2.094 -9.621 -4.415) 10.791 2.187 ( 4.084 -2.013 4.831) 6.638 2.304 ( 8.729 -3.185 -0.151) 9.293 2.894 ( -6.601 3.546 0.326) 7.500 3.432 ( -8.331 6.253 -6.025) 12.034 3.757 ( -5.011 -2.362 3.509) 6.558 4.009 ( 0.175 0.741 2.679) 2.785 4.993 ( 1.601 1.716 -0.223) 2.358 5.135 ( 2.289 -3.049 0.542) 3.851 5.342 ( -3.885 0.825 -0.435) 3.995 7.982 ( 0.069 -1.405 -1.337) 1.940 8.720 ( -7.204 1.331 2.511) 7.744 9.003 ( -0.253 5.780 -1.083) 5.886 9.305 ( 0.454 -5.365 -2.703) 6.025 9.655 ( -0.037 -1.935 0.568) 2.017 9.941 ( -0.001 0.879 -2.413) 2.568 ======================= 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 5.98e-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| 1.121 ( -4.576 -1.169 0.000) 4.723 1.385 ( -8.338 -5.783 0.000) 10.147 1.417 ( -3.519 -1.042 0.000) 3.670 1.531 ( -3.225 2.097 0.000) 3.847 1.605 ( -3.048 3.534 0.000) 4.667 1.811 ( -10.006 0.853 0.000) 10.042 2.079 ( 7.343 4.219 -0.000) 8.469 2.418 ( -1.616 -2.995 -0.000) 3.403 2.924 ( 2.639 0.505 -0.000) 2.687 3.543 ( 4.310 4.457 0.000) 6.201 3.976 ( 3.111 -2.114 -0.000) 3.761 4.063 ( 3.044 -2.638 -0.000) 4.028 4.973 ( -2.351 -0.160 0.000) 2.357 5.036 ( -2.106 0.024 0.000) 2.106 5.428 ( 2.955 0.290 -0.000) 2.969 7.985 ( 0.876 0.706 -0.000) 1.125 8.820 ( 7.587 -0.725 -0.000) 7.621 9.165 ( -5.322 -3.375 0.000) 6.302 9.277 ( 1.220 4.462 0.000) 4.626 9.565 ( 0.388 1.162 0.000) 1.225 10.055 ( 3.010 0.904 -0.000) 3.143 ======================= 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 5.98e-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| 1.200 ( 1.217 1.768 6.574) 6.915 1.374 ( 3.323 5.296 -0.591) 6.280 1.449 ( 5.106 -0.134 2.374) 5.632 1.554 ( 3.632 -3.996 0.924) 5.479 1.686 ( 5.403 0.421 5.218) 7.523 1.815 ( 8.224 -2.190 2.322) 8.822 1.992 ( -4.487 -4.199 -6.425) 8.891 2.306 ( 3.720 3.324 -9.434) 10.672 2.990 ( -3.420 -0.307 4.581) 5.725 3.600 ( -5.347 -4.008 4.725) 8.184 3.934 ( -4.771 2.657 -3.679) 6.584 4.036 ( -0.889 1.565 -2.025) 2.709 4.974 ( 2.330 0.164 0.115) 2.339 5.035 ( 1.994 -0.070 -0.132) 1.999 5.435 ( -3.017 -0.196 0.461) 3.059 7.986 ( -0.808 -0.495 0.086) 0.952 8.848 ( -7.834 0.721 2.500) 8.254 9.156 ( 3.265 3.514 -1.243) 4.956 9.233 ( 0.417 -4.644 -3.359) 5.746 9.573 ( 0.536 -0.638 0.801) 1.156 10.034 ( -3.071 -0.673 -1.598) 3.527 ======================= 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 5.98e-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| 1.289 ( -0.864 -4.703 0.986) 4.882 1.461 ( -2.543 6.199 -2.509) 7.155 1.603 ( 1.924 2.583 -1.826) 3.702 1.752 ( -1.494 6.829 -5.376) 8.818 1.894 ( -9.242 -3.918 2.722) 10.401 2.112 ( -6.073 -1.973 -1.113) 6.482 2.254 ( -7.011 -1.627 4.646) 8.567 2.435 ( -2.799 1.482 0.083) 3.168 2.783 ( 4.346 -2.509 -2.046) 5.419 3.327 ( 5.687 7.481 -0.591) 9.416 3.620 ( 6.576 -3.581 3.464) 8.250 3.999 ( 0.971 -2.907 -0.955) 3.211 5.091 ( -2.622 -0.945 -0.067) 2.788 5.112 ( -0.917 0.601 0.169) 1.109 5.252 ( 4.350 0.184 -0.147) 4.357 7.946 ( 0.656 2.046 -0.312) 2.171 8.588 ( 3.545 -1.505 -0.845) 3.943 9.086 ( 2.650 -0.720 1.144) 2.975 9.235 ( 2.412 2.199 1.784) 3.720 9.569 ( 0.094 1.626 -1.599) 2.282 10.004 ( -1.764 1.902 1.744) 3.126 ======================= 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 5.98e-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| 1.114 ( 0.888 3.884 0.000) 3.984 1.355 ( 5.220 7.142 0.000) 8.846 1.455 ( 2.870 6.214 0.000) 6.845 1.550 ( -3.135 3.719 0.000) 4.864 1.636 ( -4.979 3.388 0.000) 6.023 1.758 ( 0.721 8.071 0.000) 8.104 2.087 ( -4.574 -6.893 -0.000) 8.273 2.409 ( 3.346 1.175 -0.000) 3.546 2.925 ( -0.595 -2.541 -0.000) 2.610 3.542 ( -4.328 -4.481 -0.000) 6.230 3.991 ( 1.720 -1.426 -0.000) 2.234 4.054 ( 2.969 -4.108 -0.000) 5.068 4.977 ( -0.341 2.569 0.000) 2.591 5.030 ( 0.459 1.679 0.000) 1.740 5.427 ( -0.317 -3.103 -0.000) 3.119 7.985 ( -0.690 -0.892 -0.000) 1.128 8.952 ( -4.534 -1.838 0.000) 4.893 8.978 ( 6.973 -4.395 -0.000) 8.243 9.266 ( -2.632 -1.824 0.000) 3.202 9.659 ( -1.449 6.964 0.000) 7.114 10.029 ( -0.796 -5.654 -0.000) 5.710 ======================= 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 5.98e-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| 1.195 ( 1.647 -9.234 2.990) 9.845 1.381 ( -5.561 -4.100 -6.216) 9.294 1.558 ( 2.890 0.404 -0.851) 3.039 1.643 ( 1.766 2.342 2.631) 3.940 1.794 ( 5.377 1.439 -0.885) 5.636 1.994 ( 8.703 2.220 5.200) 10.378 2.089 ( 10.074 5.415 3.820) 12.058 2.394 ( -0.250 -0.298 -4.174) 4.192 2.875 ( -3.566 -1.776 2.302) 4.602 3.324 ( -7.410 -6.543 3.255) 10.407 3.837 ( -6.309 0.875 -3.453) 7.245 4.065 ( 0.136 1.791 -2.378) 2.980 4.997 ( 1.695 -2.057 -0.178) 2.671 5.140 ( 2.399 3.868 -0.331) 4.563 5.334 ( -3.713 -1.213 0.574) 3.948 7.951 ( -0.936 -0.112 1.332) 1.632 8.721 ( -5.703 0.779 1.330) 5.907 9.038 ( -2.172 -7.280 -3.650) 8.428 9.303 ( 1.384 3.880 -0.211) 4.125 9.604 ( -0.895 2.451 2.837) 3.854 9.931 ( -0.709 -3.194 -0.596) 3.325 ======================= 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 5.98e-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| 1.178 ( -0.717 -0.864 2.266) 2.529 1.384 ( -7.549 -4.975 5.570) 10.619 1.567 ( -3.485 1.722 -5.331) 6.597 1.739 ( -0.844 3.358 3.032) 4.603 1.829 ( -6.875 0.317 -3.547) 7.742 2.009 ( 0.725 3.399 -3.248) 4.757 2.078 ( -6.700 2.664 0.502) 7.228 2.354 ( -5.394 -0.683 1.886) 5.755 2.855 ( 6.637 -3.306 -2.493) 7.823 3.537 ( 6.204 -1.553 2.846) 7.000 3.735 ( 5.426 0.906 1.785) 5.784 3.956 ( 0.875 -3.129 -2.272) 3.965 4.998 ( -1.707 -1.444 0.222) 2.247 5.125 ( -1.958 2.304 -0.340) 3.042 5.346 ( 3.649 -0.556 -0.054) 3.692 8.003 ( -0.696 2.431 0.573) 2.592 8.669 ( 6.729 -1.131 -1.846) 7.069 9.034 ( 0.950 -7.000 1.451) 7.212 9.358 ( -0.633 4.016 1.915) 4.494 9.662 ( 0.120 6.759 0.947) 6.826 9.995 ( -0.869 -0.546 2.313) 2.530 ======================= 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 5.98e-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| 1.140 ( -9.172 0.168 0.000) 9.173 1.487 ( 3.028 0.806 -0.000) 3.133 1.597 ( -2.016 -4.376 -0.000) 4.818 1.711 ( 4.182 2.916 -0.000) 5.099 1.734 ( -0.231 3.684 0.000) 3.691 1.837 ( -3.337 8.079 0.000) 8.741 2.068 ( 6.302 12.072 0.000) 13.618 2.446 ( -1.909 -0.047 0.000) 1.910 2.836 ( -0.785 -3.116 -0.000) 3.213 3.288 ( -5.865 -6.619 -0.000) 8.844 3.897 ( -0.754 -5.905 -0.000) 5.953 4.088 ( 3.204 -0.320 -0.000) 3.220 4.988 ( -1.813 1.428 0.000) 2.308 5.152 ( 4.038 2.912 -0.000) 4.979 5.320 ( -1.221 -4.127 -0.000) 4.304 7.936 ( -0.896 -1.375 -0.000) 1.641 8.764 ( -2.403 -5.236 -0.000) 5.761 9.007 ( -1.672 -2.272 -0.000) 2.821 9.247 ( 4.801 -0.015 -0.000) 4.801 9.718 ( -4.146 1.910 0.000) 4.565 9.873 ( -1.145 -2.945 -0.000) 3.159 ======================= 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 5.98e-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| 0.988 ( 3.773 -4.965 7.432) 9.702 1.198 ( -6.551 -10.508 11.813) 17.114 1.717 ( 1.125 -0.970 0.396) 1.537 1.769 ( -4.289 -3.267 -0.721) 5.440 1.860 ( -3.444 -0.760 1.131) 3.704 2.062 ( 6.601 -0.671 3.686) 7.590 2.198 ( 0.785 -1.580 -5.277) 5.564 2.422 ( -0.041 -2.641 -3.258) 4.194 2.707 ( 3.053 -3.070 -4.842) 6.496 3.217 ( 2.266 -0.945 4.770) 5.365 3.808 ( -0.464 6.344 0.983) 6.436 4.023 ( -1.153 1.328 -4.738) 5.054 4.985 ( -1.390 -1.988 0.408) 2.460 5.127 ( 3.122 -2.761 -1.284) 4.361 5.352 ( -1.035 4.398 0.161) 4.521 8.096 ( -3.356 6.495 4.028) 8.347 8.574 ( 4.325 -0.891 -2.498) 5.074 8.867 ( 0.803 -6.051 -0.938) 6.176 9.467 ( -2.192 8.337 1.881) 8.823 9.702 ( 0.693 3.508 5.536) 6.591 9.949 ( -1.478 -1.573 3.314) 3.955 ======================= 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 5.98e-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| 1.182 ( 1.541 0.862 1.517) 2.328 1.413 ( 5.970 9.139 4.670) 11.873 1.562 ( -2.367 3.048 -3.753) 5.383 1.680 ( -3.976 0.118 1.642) 4.304 1.885 ( 0.068 4.545 4.362) 6.299 1.998 ( -1.800 7.283 -8.149) 11.077 2.093 ( -5.772 1.140 -2.502) 6.393 2.316 ( 1.454 3.782 2.946) 5.010 2.869 ( 3.205 -5.485 -2.423) 6.799 3.516 ( 0.826 -6.977 2.462) 7.445 3.759 ( 0.340 -5.139 2.668) 5.800 3.956 ( 2.837 -0.420 -2.456) 3.776 4.998 ( 1.880 1.326 0.183) 2.308 5.121 ( -2.835 2.193 -0.375) 3.604 5.344 ( 0.463 -3.715 -0.167) 3.747 8.001 ( -2.393 0.567 0.561) 2.522 8.757 ( 3.697 -5.674 -0.256) 6.777 8.919 ( 2.825 -2.575 -0.719) 3.890 9.326 ( -5.483 0.089 0.950) 5.566 9.791 ( -2.230 3.730 4.945) 6.583 9.929 ( -0.866 -1.676 -0.072) 1.888 ======================= 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 5.98e-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| 0.836 ( -17.273 -0.182 0.000) 17.273 1.043 ( -16.228 -13.166 0.000) 20.897 1.419 ( -17.421 -11.087 0.000) 20.650 1.779 ( 3.736 2.065 -0.000) 4.269 1.920 ( 2.064 2.186 0.000) 3.006 1.969 ( 3.665 6.166 0.000) 7.173 2.365 ( -0.614 3.868 0.000) 3.917 2.427 ( 0.968 2.578 0.000) 2.754 2.798 ( 1.895 -0.149 -0.000) 1.901 3.106 ( -1.886 -3.073 -0.000) 3.606 3.807 ( 1.571 -2.239 -0.000) 2.735 4.163 ( 3.478 0.672 -0.000) 3.542 4.976 ( -2.075 1.414 0.000) 2.511 5.187 ( -0.934 -2.473 -0.000) 2.643 5.319 ( 4.116 0.780 -0.000) 4.189 7.924 ( 1.243 0.224 -0.000) 1.263 8.644 ( -0.402 -3.511 -0.000) 3.534 8.905 ( -3.658 -0.864 0.000) 3.758 9.411 ( 8.123 0.983 -0.000) 8.182 9.606 ( -1.677 -2.576 -0.000) 3.074 9.887 ( -1.413 3.706 0.000) 3.966 ======================= 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 5.98e-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| 0.986 ( 5.545 -3.677 7.097) 9.728 1.225 ( 11.331 6.966 12.484) 18.242 1.659 ( 0.273 -1.468 1.456) 2.086 1.771 ( -0.203 3.713 -0.512) 3.754 1.879 ( 2.104 3.870 -0.314) 4.416 2.082 ( 3.239 -6.947 3.056) 8.252 2.241 ( 3.504 -0.414 -5.590) 6.610 2.350 ( -1.287 -0.426 -2.513) 2.855 2.736 ( 4.417 -2.675 -4.951) 7.154 3.213 ( 0.544 -2.209 4.762) 5.278 3.803 ( -6.354 0.383 0.925) 6.432 4.029 ( -1.286 1.225 -4.422) 4.766 4.977 ( 1.874 0.996 -0.001) 2.122 5.135 ( 2.889 -2.722 -1.044) 4.104 5.351 ( -4.406 1.003 0.145) 4.521 8.091 ( -6.486 3.192 3.816) 8.174 8.612 ( 1.486 -4.423 -1.334) 4.852 8.823 ( 4.893 -0.560 -1.830) 5.254 9.465 ( -8.211 2.210 1.297) 8.601 9.738 ( -2.814 -0.924 6.834) 7.448 9.926 ( 1.308 1.713 2.582) 3.363 ======================= 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 5.98e-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| 1.295 ( 4.110 0.939 0.280) 4.225 1.452 ( -7.393 0.644 -0.588) 7.444 1.630 ( -2.690 -0.807 -2.289) 3.623 1.752 ( 1.905 2.614 -6.141) 6.941 1.899 ( -3.328 8.545 2.276) 9.448 2.072 ( -1.859 4.430 3.125) 5.732 2.253 ( 4.395 8.522 -1.731) 9.744 2.443 ( 1.697 3.669 2.815) 4.926 2.785 ( 0.257 -4.691 -2.205) 5.190 3.309 ( -6.279 -5.640 -1.119) 8.514 3.644 ( 3.057 -7.015 4.367) 8.811 3.999 ( 2.717 -0.899 -1.121) 3.074 5.089 ( 0.052 1.921 -0.155) 1.928 5.115 ( 0.565 2.051 0.298) 2.148 5.243 ( -0.519 -4.564 -0.478) 4.618 7.946 ( -1.930 -0.633 -0.270) 2.049 8.631 ( 0.221 -5.760 0.679) 5.804 9.014 ( 3.198 0.794 -1.442) 3.597 9.203 ( -2.873 -1.054 0.454) 3.094 9.667 ( -2.814 -4.894 2.263) 6.082 9.969 ( -1.327 3.883 0.345) 4.118 ======================= 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 5.98e-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| 0.872 ( -18.793 0.661 0.000) 18.805 0.880 ( -18.351 0.006 0.000) 18.351 1.262 ( -23.787 -0.669 0.000) 23.796 1.785 ( 2.987 -1.208 -0.000) 3.222 1.931 ( 4.183 -0.679 -0.000) 4.238 2.087 ( -3.418 3.765 0.000) 5.085 2.374 ( 0.466 -2.274 -0.000) 2.321 2.458 ( 0.169 -0.330 -0.000) 0.371 2.816 ( 2.486 1.028 -0.000) 2.690 3.067 ( -1.114 -0.134 0.000) 1.122 3.776 ( 3.960 -0.359 -0.000) 3.976 4.170 ( 4.133 0.056 -0.000) 4.133 5.008 ( -2.754 0.428 0.000) 2.787 5.148 ( -0.907 -0.104 0.000) 0.913 5.324 ( 4.686 -0.050 -0.000) 4.686 7.927 ( 2.051 -0.039 -0.000) 2.052 8.599 ( 0.335 -0.130 -0.000) 0.360 8.894 ( -4.062 -0.203 0.000) 4.067 9.430 ( 6.761 1.397 -0.000) 6.904 9.561 ( 1.933 -1.495 -0.000) 2.443 9.943 ( -1.937 0.375 0.000) 1.973 ======================= 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 5.98e-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| 0.498 ( 0.000 0.000 22.502) 22.502 0.498 ( 0.000 0.000 22.502) 22.502 0.677 ( 0.000 0.000 31.118) 31.118 1.781 ( -0.000 -0.000 -0.997) 0.997 1.781 ( -0.000 -0.000 -0.997) 0.997 2.222 ( -0.000 -0.000 -6.711) 6.711 2.388 ( -0.000 -0.000 -4.824) 4.824 2.388 ( -0.000 -0.000 -4.824) 4.824 2.753 ( -0.000 -0.000 -8.826) 8.826 3.154 ( 0.000 0.000 6.625) 6.625 3.916 ( 0.000 0.000 3.963) 3.963 4.213 ( -0.000 -0.000 -4.224) 4.224 4.939 ( 0.000 0.000 0.259) 0.259 4.939 ( 0.000 0.000 0.259) 0.259 5.549 ( -0.000 -0.000 -1.130) 1.130 8.567 ( -0.000 -0.000 -2.539) 2.539 8.567 ( -0.000 -0.000 -2.539) 2.539 8.633 ( 0.000 0.000 0.487) 0.487 9.567 ( 0.000 0.000 7.648) 7.648 9.567 ( 0.000 0.000 7.648) 7.648 9.870 ( -0.000 -0.000 -0.791) 0.791 ======================= 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 5.98e-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| 0.946 ( 6.470 0.042 9.176) 11.227 1.325 ( 11.113 -1.546 12.858) 17.065 1.649 ( 5.742 2.773 5.443) 8.383 1.845 ( 2.799 0.018 3.096) 4.173 1.919 ( 3.934 -0.124 1.930) 4.384 1.952 ( 2.116 -1.394 -4.680) 5.322 2.213 ( 0.838 -1.773 -5.440) 5.783 2.371 ( 2.611 2.929 -4.855) 6.242 2.694 ( 4.041 -1.183 -5.806) 7.172 3.194 ( -1.520 0.152 4.299) 4.562 3.810 ( -8.133 0.197 1.382) 8.252 4.041 ( -2.012 -0.222 -4.034) 4.513 5.004 ( 2.306 0.679 0.036) 2.404 5.087 ( 3.799 -0.672 -1.025) 3.992 5.364 ( -5.609 0.038 -0.035) 5.610 8.135 ( -8.729 0.270 4.455) 9.803 8.539 ( 0.984 -1.426 -2.108) 2.729 8.840 ( 5.948 1.559 -1.621) 6.359 9.491 ( -10.222 0.080 2.040) 10.424 9.706 ( -3.732 -1.244 6.286) 7.416 9.959 ( 2.243 0.755 3.249) 4.020 ======================= 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 5.98e-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| 1.297 ( 2.752 -0.195 2.110) 3.474 1.489 ( -5.691 1.386 -5.600) 8.103 1.584 ( -3.874 -1.938 -2.485) 4.994 1.769 ( -1.989 -0.181 -8.124) 8.366 2.030 ( -1.320 -0.735 3.847) 4.133 2.126 ( 0.082 2.732 2.955) 4.025 2.342 ( 3.907 -0.511 6.200) 7.346 2.480 ( 0.829 -0.758 -1.402) 1.796 2.733 ( 2.219 0.179 -2.549) 3.384 3.253 ( -6.934 0.709 -0.090) 6.970 3.553 ( 2.823 -0.798 3.132) 4.291 3.987 ( 2.764 -0.024 -1.384) 3.092 5.113 ( 1.569 0.422 -0.109) 1.628 5.147 ( -1.149 -1.414 0.417) 1.869 5.182 ( -0.216 1.215 -0.494) 1.329 7.939 ( -2.400 -0.015 -0.323) 2.421 8.559 ( 1.053 -0.981 -0.049) 1.440 9.039 ( 1.947 1.707 -0.313) 2.609 9.196 ( -2.498 0.766 0.979) 2.791 9.590 ( -2.473 -2.275 0.063) 3.361 10.021 ( -1.653 0.715 1.467) 2.323 ======================= 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 5.98e-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| 1.005 ( 6.127 7.076 5.920) 11.075 1.177 ( 11.735 11.946 -8.737) 18.888 1.658 ( -0.002 -4.273 1.105) 4.414 1.711 ( -2.833 -3.511 0.109) 4.513 1.809 ( -1.288 -1.116 0.570) 1.797 1.990 ( -4.908 1.512 6.870) 8.577 2.256 ( -5.575 -7.138 2.360) 9.359 2.379 ( 1.469 -0.466 -1.736) 2.321 2.828 ( 1.332 2.549 0.137) 2.879 3.205 ( 4.760 4.575 2.478) 7.052 3.829 ( 1.787 1.225 -2.030) 2.969 4.098 ( -1.461 -1.343 -3.648) 4.153 4.968 ( 0.185 0.529 0.018) 0.561 5.196 ( -0.314 -0.528 -1.138) 1.293 5.316 ( -0.371 -0.155 0.958) 1.039 7.960 ( -0.922 -0.977 3.006) 3.292 8.706 ( 3.031 2.750 -0.222) 4.099 8.920 ( 3.339 3.193 -2.377) 5.196 9.380 ( -5.096 -3.168 0.668) 6.038 9.644 ( 1.843 -0.522 1.876) 2.682 9.876 ( 0.217 1.036 1.412) 1.764 ======================= 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 5.98e-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| 1.310 ( 0.148 0.338 0.003) 0.369 1.382 ( 2.458 -2.176 -1.561) 3.635 1.593 ( -1.860 -7.170 0.989) 7.473 1.657 ( -1.781 -2.379 1.110) 3.172 1.811 ( -4.153 -6.258 -2.256) 7.842 1.924 ( 6.792 -6.170 2.226) 9.443 2.161 ( -0.324 -5.312 -2.345) 5.816 2.247 ( -1.356 -8.863 1.920) 9.169 2.938 ( 0.384 6.361 -0.065) 6.373 3.507 ( -0.509 8.980 0.368) 9.002 3.724 ( 0.359 7.593 -0.598) 7.624 4.019 ( -0.065 0.046 -0.018) 0.082 5.035 ( 0.597 -2.907 -0.141) 2.971 5.075 ( -0.659 -2.040 0.232) 2.156 5.354 ( 0.089 4.872 0.117) 4.874 7.967 ( -0.033 1.005 0.025) 1.006 8.744 ( 0.910 7.602 -2.409) 8.027 9.069 ( -2.015 0.861 3.725) 4.322 9.227 ( 0.670 0.159 0.958) 1.180 9.645 ( 0.973 -0.202 -3.933) 4.057 9.946 ( -0.506 0.922 1.565) 1.886 ======================= 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 5.98e-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| 1.190 ( -1.787 13.988 0.000) 14.102 1.342 ( 8.660 10.715 0.000) 13.777 1.506 ( 1.127 -4.129 -0.000) 4.280 1.678 ( -2.716 -2.914 -0.000) 3.984 1.882 ( -3.647 5.711 0.000) 6.776 2.175 ( -6.798 -0.245 0.000) 6.802 2.246 ( -9.310 0.694 0.000) 9.336 2.416 ( -1.501 1.044 0.000) 1.828 2.802 ( 2.115 -1.245 -0.000) 2.454 3.169 ( 4.786 4.826 0.000) 6.797 3.741 ( 5.524 -3.145 -0.000) 6.356 4.081 ( 0.756 -4.492 -0.000) 4.556 5.043 ( -2.126 2.962 0.000) 3.646 5.169 ( 0.056 -2.631 -0.000) 2.632 5.256 ( 2.715 -1.338 -0.000) 3.026 7.910 ( 0.862 0.248 -0.000) 0.897 8.614 ( 3.222 -1.534 -0.000) 3.568 9.026 ( 2.282 6.252 0.000) 6.655 9.304 ( 1.870 -5.964 -0.000) 6.250 9.538 ( 0.670 -0.804 -0.000) 1.047 9.966 ( -2.295 3.203 0.000) 3.940 ======================= 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 5.98e-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| 1.194 ( 1.014 2.075 3.154) 3.909 1.434 ( -0.302 -3.674 1.314) 3.914 1.489 ( -2.590 -0.764 -3.283) 4.251 1.618 ( -2.013 -6.477 1.105) 6.872 1.724 ( -5.853 -1.837 2.698) 6.702 1.794 ( -3.851 -1.890 1.324) 4.490 1.954 ( -1.783 -2.935 2.007) 3.978 2.372 ( -2.576 -2.378 -7.726) 8.484 2.950 ( 3.177 3.294 4.221) 6.226 3.480 ( 7.055 7.000 4.716) 11.000 3.941 ( 2.866 2.399 -3.860) 5.373 4.055 ( -0.747 -0.673 -2.618) 2.805 4.973 ( -0.445 -0.097 0.032) 0.457 5.077 ( -3.195 -3.391 -0.178) 4.662 5.403 ( 2.577 2.735 0.604) 3.806 7.971 ( 0.883 0.891 0.581) 1.383 8.846 ( 6.070 1.525 1.674) 6.479 9.071 ( -0.048 6.182 -3.053) 6.895 9.243 ( -3.209 -1.669 0.395) 3.639 9.619 ( 0.834 -4.032 0.046) 4.117 9.977 ( 2.793 4.337 -0.594) 5.193 ======================= 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 5.98e-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| 1.253 ( -2.771 1.991 -1.073) 3.577 1.319 ( -4.631 3.517 7.056) 9.143 1.531 ( 4.454 -3.180 -1.733) 5.740 1.630 ( 4.257 -2.584 -0.776) 5.040 1.705 ( 2.249 -0.890 -0.826) 2.556 1.930 ( 3.964 -9.057 -6.984) 12.104 2.067 ( 5.388 -2.978 -4.823) 7.821 2.153 ( 5.265 -5.032 9.094) 11.650 3.008 ( -3.916 3.734 -0.216) 5.415 3.597 ( -6.702 7.047 -5.006) 10.938 3.848 ( -2.970 2.550 3.609) 5.325 4.004 ( 0.107 0.104 1.602) 1.609 4.974 ( 0.160 -0.419 -0.070) 0.454 5.073 ( 3.161 -2.882 0.205) 4.283 5.413 ( -2.555 2.504 -0.209) 3.584 7.985 ( -0.189 0.207 -0.567) 0.632 8.866 ( -5.622 4.009 0.749) 6.945 9.017 ( -1.891 4.180 0.846) 4.665 9.266 ( 3.237 -3.541 -1.795) 5.122 9.627 ( 1.977 -2.698 -0.922) 3.469 9.976 ( -2.449 2.779 -0.695) 3.769 ======================= 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 5.98e-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| 1.225 ( -4.904 -2.580 0.000) 5.541 1.431 ( 0.447 3.925 0.000) 3.950 1.565 ( -5.018 -0.542 0.000) 5.048 1.668 ( -9.754 -2.332 0.000) 10.029 1.754 ( -5.781 0.658 0.000) 5.819 1.912 ( 0.152 2.483 0.000) 2.488 2.073 ( -11.325 2.508 0.000) 11.599 2.439 ( -0.349 -1.743 -0.000) 1.777 2.849 ( 4.281 -0.383 -0.000) 4.298 3.434 ( 5.677 7.368 0.000) 9.301 3.843 ( 8.538 -3.117 -0.000) 9.090 4.019 ( 1.643 -4.207 -0.000) 4.516 5.031 ( -2.946 -0.486 0.000) 2.986 5.084 ( -2.075 0.080 0.000) 2.076 5.346 ( 4.605 0.388 -0.000) 4.622 7.962 ( 1.174 1.715 0.000) 2.078 8.676 ( 5.963 -1.448 -0.000) 6.136 9.173 ( 3.174 -2.788 -0.000) 4.224 9.290 ( -0.663 4.372 0.000) 4.422 9.553 ( 0.677 2.025 0.000) 2.135 10.006 ( 0.691 2.040 0.000) 2.154 ======================= 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 5.98e-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| 1.198 ( -0.000 -0.000 10.094) 10.094 1.328 ( -0.000 -0.000 3.798) 3.798 1.382 ( -0.000 -0.000 1.115) 1.115 1.511 ( -0.000 -0.000 -1.029) 1.029 1.652 ( -0.000 -0.000 0.814) 0.814 1.702 ( -0.000 -0.000 7.655) 7.655 2.064 ( -0.000 -0.000 -9.088) 9.088 2.251 ( -0.000 -0.000 -11.306) 11.306 3.027 ( -0.000 -0.000 5.023) 5.023 3.662 ( -0.000 -0.000 5.670) 5.670 3.975 ( -0.000 -0.000 -1.725) 1.725 4.054 ( -0.000 -0.000 -4.502) 4.502 4.947 ( -0.000 -0.000 0.113) 0.113 5.011 ( -0.000 -0.000 0.001) 0.001 5.467 ( -0.000 -0.000 0.514) 0.514 7.995 ( -0.000 -0.000 0.032) 0.032 8.990 ( -0.000 -0.000 3.409) 3.409 9.049 ( -0.000 -0.000 0.154) 0.154 9.239 ( -0.000 -0.000 -4.960) 4.960 9.567 ( -0.000 -0.000 -0.166) 0.166 10.072 ( -0.000 -0.000 -1.504) 1.504 ======================= 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 5.98e-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| 1.157 ( -4.402 3.762 0.000) 5.791 1.311 ( -2.155 1.329 0.000) 2.532 1.453 ( -2.099 3.591 0.000) 4.160 1.590 ( -2.520 3.711 0.000) 4.486 1.769 ( -2.068 8.861 0.000) 9.099 1.846 ( -11.733 3.246 0.000) 12.174 2.104 ( 3.480 -2.130 -0.000) 4.081 2.354 ( 0.852 -2.161 -0.000) 2.323 2.908 ( 2.319 -2.043 -0.000) 3.090 3.593 ( -0.396 -0.106 0.000) 0.410 3.928 ( 5.400 -1.943 -0.000) 5.739 3.967 ( 3.612 -6.196 -0.000) 7.172 4.977 ( -0.380 0.756 0.000) 0.846 5.068 ( -2.910 2.318 0.000) 3.720 5.407 ( 2.158 -2.255 -0.000) 3.121 7.996 ( -0.463 0.407 0.000) 0.617 8.803 ( 8.002 -1.041 -0.000) 8.069 9.044 ( -2.308 -7.246 -0.000) 7.605 9.331 ( -3.289 0.917 0.000) 3.414 9.678 ( -0.317 8.267 0.000) 8.273 10.023 ( 0.853 -3.670 -0.000) 3.768 ======================= 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 5.98e-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| 1.195 ( -0.740 -2.515 5.101) 5.736 1.527 ( -4.257 -0.502 2.207) 4.821 1.634 ( -1.972 0.369 -2.323) 3.069 1.800 ( -6.782 -2.424 1.738) 7.409 1.902 ( 1.320 4.317 -7.520) 8.771 2.043 ( -5.427 -4.070 0.685) 6.819 2.205 ( -4.584 -2.463 3.509) 6.277 2.442 ( -1.380 -1.341 -1.229) 2.284 2.707 ( 6.064 -4.668 -2.976) 8.211 3.391 ( 6.640 -2.578 4.785) 8.581 3.653 ( 2.423 7.629 0.604) 8.027 3.947 ( 0.046 -1.734 -2.829) 3.319 5.038 ( -1.877 -2.351 0.190) 3.014 5.141 ( 0.383 -0.129 -0.521) 0.660 5.277 ( 2.395 2.580 0.089) 3.522 8.022 ( -0.969 5.142 0.934) 5.316 8.556 ( 3.677 -1.476 -1.304) 4.172 8.998 ( 2.284 -6.105 0.422) 6.532 9.343 ( 1.377 6.698 1.726) 7.053 9.661 ( -0.310 6.836 1.418) 6.988 10.031 ( -1.928 0.669 2.796) 3.461 ======================= 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 5.98e-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| 1.206 ( 1.328 4.622 0.000) 4.809 1.490 ( -0.864 1.275 0.000) 1.540 1.574 ( 3.117 6.840 0.000) 7.517 1.622 ( -1.844 3.378 0.000) 3.849 1.804 ( -1.734 7.426 0.000) 7.626 1.933 ( -4.595 5.098 0.000) 6.863 1.995 ( -0.096 6.228 0.000) 6.228 2.436 ( 3.019 1.662 -0.000) 3.447 2.852 ( -0.466 -4.223 -0.000) 4.249 3.423 ( -6.670 -6.444 0.000) 9.274 3.879 ( 2.414 -8.127 -0.000) 8.478 4.006 ( 4.467 -1.192 -0.000) 4.624 5.036 ( -1.439 2.821 0.000) 3.166 5.074 ( 1.889 2.236 0.000) 2.927 5.340 ( -0.562 -4.880 -0.000) 4.912 7.962 ( -1.630 -1.126 0.000) 1.981 8.798 ( -0.429 -8.572 -0.000) 8.582 8.976 ( 3.994 0.806 -0.000) 4.075 9.235 ( -3.446 -1.287 0.000) 3.678 9.798 ( -3.480 2.985 0.000) 4.585 9.895 ( -0.892 -3.722 -0.000) 3.828 ======================= 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 5.98e-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| 1.212 ( -3.038 1.570 9.534) 10.129 1.322 ( 1.000 1.940 6.914) 7.250 1.614 ( -2.188 2.424 -3.933) 5.112 1.741 ( -1.652 -1.949 0.683) 2.644 1.864 ( 0.129 2.216 3.823) 4.421 2.039 ( -1.123 1.542 -7.125) 7.376 2.150 ( 0.569 1.430 -4.754) 4.997 2.338 ( -3.150 -0.893 -1.529) 3.614 2.759 ( 7.159 -5.696 -1.568) 9.281 3.429 ( 6.015 -6.598 5.582) 10.529 3.798 ( -2.698 2.597 1.380) 3.991 3.915 ( 0.511 0.219 -3.776) 3.817 4.978 ( -0.003 -0.490 0.332) 0.592 5.150 ( 0.511 -0.224 -0.738) 0.925 5.338 ( -0.120 0.055 -0.025) 0.134 8.066 ( -3.784 3.507 1.062) 5.267 8.645 ( 6.140 -1.542 -1.563) 6.521 8.885 ( 1.094 -6.468 0.534) 6.581 9.430 ( -4.250 3.194 1.107) 5.430 9.820 ( -0.478 7.026 4.562) 8.390 9.969 ( -2.901 -1.470 2.089) 3.866 ======================= 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 5.98e-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| 1.171 ( -13.499 2.367 0.000) 13.705 1.348 ( -11.954 -9.529 0.000) 15.287 1.539 ( 5.409 -1.360 -0.000) 5.577 1.749 ( 4.317 0.115 -0.000) 4.319 1.826 ( -5.387 4.142 0.000) 6.795 2.043 ( -4.754 9.696 0.000) 10.799 2.320 ( 4.328 10.191 0.000) 11.072 2.467 ( -3.197 1.179 0.000) 3.408 2.768 ( 0.916 -2.825 -0.000) 2.970 3.163 ( -4.186 -4.807 -0.000) 6.374 3.765 ( 2.505 -5.959 -0.000) 6.465 4.076 ( 4.619 -0.623 -0.000) 4.661 5.030 ( -3.033 2.430 0.000) 3.886 5.187 ( 2.130 0.040 -0.000) 2.131 5.239 ( 1.981 -2.822 -0.000) 3.448 7.911 ( -0.273 -0.876 -0.000) 0.917 8.647 ( 0.152 -4.919 -0.000) 4.922 8.988 ( -3.633 -0.157 0.000) 3.636 9.247 ( 6.430 0.234 -0.000) 6.434 9.642 ( -1.853 -5.619 -0.000) 5.917 9.927 ( -2.270 4.642 0.000) 5.167 ======================= 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 5.98e-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| 0.954 ( -0.118 -1.920 16.937) 17.046 1.022 ( 4.717 -1.853 15.228) 16.049 1.591 ( 7.261 -9.127 11.305) 16.243 1.748 ( 0.427 0.760 -1.893) 2.084 1.862 ( 1.119 -1.628 -1.313) 2.372 1.994 ( 2.653 -2.283 -1.695) 3.889 2.208 ( -0.049 1.682 -6.742) 6.949 2.348 ( 1.633 -4.027 -6.364) 7.707 2.643 ( 3.641 -2.738 -6.955) 8.314 3.225 ( -1.160 1.094 3.777) 4.099 3.910 ( -3.425 3.183 1.791) 5.007 4.066 ( -2.072 2.354 -3.916) 5.017 4.955 ( 0.131 -0.676 0.300) 0.751 5.057 ( 4.184 -3.669 -1.106) 5.674 5.434 ( -3.110 3.081 -0.613) 4.420 8.245 ( -7.606 7.123 4.049) 11.180 8.555 ( 3.466 -1.168 -2.617) 4.497 8.755 ( 1.885 -4.012 -1.821) 4.793 9.621 ( -6.047 5.651 2.306) 8.592 9.762 ( 0.308 1.881 9.310) 9.503 9.909 ( 0.351 -1.822 3.529) 3.987 ======================= 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 5.98e-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| 1.199 ( 3.081 0.659 4.623) 5.594 1.547 ( -1.769 1.582 0.388) 2.405 1.663 ( 3.732 5.055 2.070) 6.616 1.710 ( -1.904 4.101 -3.926) 5.988 1.956 ( 0.199 3.804 2.256) 4.427 2.094 ( -0.544 -0.094 1.004) 1.146 2.163 ( 2.942 6.447 -5.492) 8.965 2.383 ( 3.859 1.662 0.628) 4.248 2.747 ( 3.646 -5.525 -2.742) 7.164 3.371 ( 1.422 -5.948 4.473) 7.577 3.666 ( -5.929 -3.266 1.164) 6.868 3.954 ( 1.228 0.004 -2.645) 2.916 5.027 ( 2.933 1.497 0.019) 3.293 5.150 ( -0.387 0.298 -0.356) 0.604 5.273 ( -2.718 -2.565 -0.117) 3.739 8.018 ( -4.882 0.981 0.925) 5.065 8.620 ( 0.957 -6.172 -0.185) 6.248 8.910 ( 5.630 1.028 -1.094) 5.827 9.321 ( -7.380 -0.310 1.023) 7.457 9.754 ( -5.419 -4.026 3.499) 7.604 9.990 ( -0.614 4.322 1.886) 4.755 ======================= 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 5.98e-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| 1.209 ( -13.291 0.533 0.000) 13.302 1.232 ( -14.499 -0.038 0.000) 14.499 1.508 ( 2.950 -1.095 -0.000) 3.147 1.728 ( 2.604 -1.862 -0.000) 3.201 1.892 ( -7.274 1.909 0.000) 7.521 2.196 ( -2.826 4.021 0.000) 4.914 2.419 ( -3.972 -6.036 -0.000) 7.226 2.445 ( 0.678 1.004 0.000) 1.212 2.758 ( 2.896 1.757 -0.000) 3.387 3.111 ( -3.808 0.241 0.000) 3.816 3.685 ( 4.588 -0.801 -0.000) 4.658 4.070 ( 5.211 0.130 -0.000) 5.213 5.070 ( -3.162 0.463 0.000) 3.196 5.161 ( -0.225 -0.625 -0.000) 0.664 5.223 ( 4.529 0.517 -0.000) 4.559 7.901 ( 0.086 -0.052 -0.000) 0.100 8.585 ( 1.000 -0.719 -0.000) 1.232 8.994 ( -4.875 0.797 0.000) 4.940 9.264 ( 7.177 1.481 -0.000) 7.329 9.554 ( -0.522 -2.415 -0.000) 2.471 9.990 ( -2.446 0.776 0.000) 2.566 ======================= 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 5.98e-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| 0.894 ( -1.430 0.311 18.209) 18.268 1.079 ( 11.168 -0.737 16.295) 19.768 1.453 ( 11.076 0.608 19.186) 22.162 1.776 ( 2.499 -1.041 -1.055) 2.906 1.807 ( 5.028 1.019 -2.055) 5.527 1.990 ( -3.569 -0.168 -6.358) 7.293 2.226 ( -1.410 -0.958 -7.614) 7.802 2.302 ( 3.899 1.213 -7.337) 8.397 2.607 ( 3.615 -0.287 -7.716) 8.525 3.240 ( -2.204 0.015 3.516) 4.150 3.943 ( -4.173 0.083 1.022) 4.297 4.095 ( -2.829 -0.100 -2.463) 3.752 4.963 ( 1.561 0.555 0.191) 1.668 4.998 ( 4.236 -0.541 -0.660) 4.321 5.469 ( -4.032 0.010 -1.123) 4.186 8.345 ( -10.651 0.470 2.953) 11.063 8.516 ( 1.024 -1.204 -2.794) 3.210 8.725 ( 5.019 0.839 -2.028) 5.478 9.685 ( -7.623 0.359 4.405) 8.811 9.766 ( -1.737 -1.117 9.122) 9.353 9.898 ( 3.350 0.650 3.918) 5.196 ======================= 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 5.98e-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| 1.205 ( 3.369 -0.148 5.937) 6.828 1.564 ( -2.087 0.200 -3.597) 4.163 1.664 ( -1.379 -1.705 0.504) 2.250 1.819 ( -1.836 4.004 -7.774) 8.935 1.985 ( 4.210 -5.406 2.855) 7.423 2.102 ( 3.643 1.488 4.220) 5.770 2.254 ( 3.385 0.939 3.046) 4.649 2.396 ( 6.508 2.083 -1.359) 6.967 2.668 ( 4.246 -1.678 -4.834) 6.649 3.307 ( 1.598 0.549 4.476) 4.784 3.630 ( -9.254 -0.220 0.644) 9.279 3.951 ( 0.361 -0.294 -2.713) 2.753 5.055 ( 2.649 0.705 -0.057) 2.742 5.137 ( 2.139 -0.753 -0.338) 2.293 5.251 ( -4.842 0.245 -0.032) 4.849 8.033 ( -6.403 0.153 1.126) 6.503 8.533 ( 1.444 -1.665 -0.810) 2.348 8.947 ( 5.745 2.305 -0.529) 6.213 9.322 ( -8.319 0.495 1.323) 8.438 9.686 ( -6.438 -2.222 2.292) 7.185 10.047 ( -0.779 0.876 2.841) 3.073 ======================= 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 5.98e-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| 1.303 ( 0.651 0.769 0.626) 1.187 1.380 ( 0.182 0.180 -1.583) 1.604 1.475 ( -0.052 -4.424 -0.560) 4.460 1.571 ( -1.199 -5.921 0.785) 6.092 1.699 ( -1.009 -2.602 1.099) 2.999 1.848 ( 2.293 -0.649 0.054) 2.384 2.028 ( -0.972 -6.879 -1.960) 7.219 2.089 ( 0.127 -5.633 1.526) 5.837 3.049 ( 0.045 3.893 0.003) 3.893 3.678 ( -0.146 6.700 0.088) 6.702 3.870 ( 0.220 5.864 -0.224) 5.872 4.008 ( -0.115 -1.187 0.031) 1.193 4.977 ( 0.180 -2.375 -0.078) 2.383 5.032 ( -0.182 -1.779 0.124) 1.792 5.441 ( 0.014 3.112 0.030) 3.112 7.987 ( -0.004 0.755 0.014) 0.755 8.913 ( 0.549 8.143 -3.079) 8.723 9.084 ( -1.135 0.443 4.871) 5.021 9.200 ( 0.473 -2.837 -0.591) 2.936 9.600 ( 0.197 -2.930 -1.708) 3.398 10.008 ( -0.080 3.636 0.471) 3.667 ======================= 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 5.98e-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| 1.312 ( -2.952 -3.984 -0.000) 4.958 1.418 ( 0.462 5.487 0.000) 5.507 1.606 ( 4.365 6.943 0.000) 8.201 1.649 ( 0.353 2.251 0.000) 2.279 1.948 ( -10.760 -0.857 0.000) 10.794 2.087 ( -9.157 -4.753 0.000) 10.317 2.314 ( -10.609 2.344 0.000) 10.865 2.433 ( 0.985 -0.261 -0.000) 1.018 2.756 ( 4.251 -3.251 -0.000) 5.352 3.320 ( 4.828 9.139 0.000) 10.336 3.667 ( 7.133 -3.605 -0.000) 7.992 3.985 ( 1.463 -4.434 -0.000) 4.669 5.090 ( -2.597 -1.253 0.000) 2.884 5.114 ( -0.841 0.670 0.000) 1.075 5.250 ( 4.277 0.360 -0.000) 4.292 7.941 ( 0.693 2.878 0.000) 2.960 8.579 ( 3.071 -1.775 -0.000) 3.547 9.098 ( 3.534 -1.552 -0.000) 3.859 9.258 ( 2.948 2.913 -0.000) 4.144 9.550 ( -0.725 2.919 0.000) 3.008 10.026 ( -1.756 2.466 0.000) 3.027 ======================= 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 5.98e-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| 1.238 ( -3.110 4.409 0.000) 5.395 1.464 ( -8.119 -3.266 0.000) 8.752 1.489 ( -3.755 0.420 0.000) 3.779 1.707 ( -6.986 0.123 0.000) 6.987 1.806 ( -2.139 6.636 0.000) 6.972 1.975 ( 5.583 2.031 -0.000) 5.941 2.100 ( -10.519 -0.507 0.000) 10.531 2.370 ( -1.773 -3.955 -0.000) 4.334 2.824 ( 5.806 -2.257 -0.000) 6.229 3.560 ( 3.539 2.682 -0.000) 4.440 3.777 ( 7.357 -1.188 -0.000) 7.453 3.923 ( 1.212 -4.599 -0.000) 4.756 5.001 ( -1.752 -1.294 0.000) 2.178 5.121 ( -1.829 1.965 0.000) 2.684 5.344 ( 3.521 -0.431 -0.000) 3.547 8.009 ( -0.859 2.747 0.000) 2.878 8.649 ( 6.456 -1.064 -0.000) 6.543 9.051 ( 1.304 -7.407 -0.000) 7.521 9.378 ( -0.698 3.266 0.000) 3.339 9.676 ( 0.242 8.875 0.000) 8.878 10.023 ( -1.234 -0.434 0.000) 1.309 ======================= 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 5.98e-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| 1.225 ( -4.187 2.981 0.000) 5.140 1.449 ( 2.409 8.346 0.000) 8.686 1.528 ( 0.347 4.154 0.000) 4.168 1.695 ( -0.616 4.005 0.000) 4.052 1.863 ( -5.441 4.485 0.000) 7.051 1.998 ( -1.683 4.370 0.000) 4.683 2.031 ( -1.295 0.420 0.000) 1.362 2.345 ( 4.451 0.999 -0.000) 4.562 2.838 ( 2.231 -4.644 -0.000) 5.152 3.537 ( -2.974 -4.734 -0.000) 5.591 3.814 ( 2.490 -7.295 -0.000) 7.708 3.915 ( 3.913 0.048 -0.000) 3.913 5.000 ( 1.811 1.301 -0.000) 2.230 5.117 ( -2.620 2.131 0.000) 3.377 5.342 ( 0.291 -3.658 -0.000) 3.670 8.007 ( -2.690 0.738 0.000) 2.789 8.752 ( 4.950 -4.851 -0.000) 6.931 8.914 ( 1.379 -3.550 -0.000) 3.808 9.338 ( -5.523 -0.026 0.000) 5.523 9.858 ( -1.840 7.694 0.000) 7.911 9.920 ( -2.142 -5.133 -0.000) 5.562 ======================= 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 5.98e-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| 1.210 ( 1.446 3.851 12.103) 12.783 1.434 ( -8.179 -6.848 9.967) 14.599 1.650 ( -1.131 1.252 -5.344) 5.604 1.761 ( -1.921 -2.517 0.262) 3.177 1.910 ( -2.824 -2.921 -0.704) 4.124 1.994 ( 4.233 -0.074 -4.433) 6.130 2.155 ( -1.449 -2.939 -2.113) 3.899 2.366 ( 2.449 -5.776 -1.257) 6.398 2.601 ( 6.095 -5.130 -4.057) 8.940 3.316 ( 4.075 -3.213 3.956) 6.526 3.823 ( 0.198 5.912 -0.249) 5.920 3.950 ( -3.021 3.222 -1.532) 4.675 4.994 ( -1.291 -1.954 0.347) 2.367 5.106 ( 2.976 -2.752 -0.687) 4.111 5.348 ( -0.591 3.634 -0.375) 3.701 8.151 ( -3.918 6.844 1.342) 7.999 8.529 ( 4.278 -1.120 -1.558) 4.689 8.857 ( 1.710 -6.878 -0.089) 7.088 9.500 ( -2.365 7.945 1.086) 8.360 9.821 ( 0.001 7.621 4.762) 8.986 10.031 ( -2.440 -0.707 3.771) 4.547 ======================= 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 5.98e-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| 1.294 ( 1.985 3.403 0.000) 3.939 1.468 ( -4.206 -2.276 0.000) 4.782 1.594 ( -6.839 -4.912 0.000) 8.420 1.651 ( 1.713 1.646 -0.000) 2.375 1.950 ( -4.015 9.229 0.000) 10.064 2.116 ( -1.620 7.397 0.000) 7.572 2.209 ( 5.871 10.804 0.000) 12.296 2.487 ( 2.174 2.992 0.000) 3.698 2.753 ( 0.811 -5.021 -0.000) 5.086 3.297 ( -8.162 -4.850 0.000) 9.494 3.702 ( 3.170 -7.843 -0.000) 8.459 3.981 ( 4.163 -1.165 -0.000) 4.323 5.087 ( -0.006 1.857 0.000) 1.857 5.119 ( 0.851 2.230 0.000) 2.387 5.237 ( -0.725 -4.611 -0.000) 4.668 7.942 ( -2.768 -0.679 0.000) 2.850 8.638 ( 0.639 -6.132 -0.000) 6.165 8.998 ( 3.421 1.304 -0.000) 3.660 9.210 ( -3.513 -0.919 0.000) 3.631 9.693 ( -3.426 -6.483 -0.000) 7.333 9.975 ( -2.153 5.036 0.000) 5.477 ======================= 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 5.98e-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| 1.199 ( -3.034 -1.009 11.642) 12.073 1.472 ( 7.367 8.583 9.966) 15.075 1.643 ( -1.528 -0.277 -2.954) 3.338 1.730 ( 0.634 2.437 -2.730) 3.714 1.905 ( 3.230 1.331 2.697) 4.414 2.067 ( 1.463 -0.262 -4.696) 4.925 2.127 ( 3.509 -1.264 -4.297) 5.690 2.304 ( 3.087 -2.891 -2.113) 4.728 2.635 ( 6.603 -5.383 -3.275) 9.127 3.312 ( 2.820 -3.986 4.038) 6.336 3.812 ( -5.840 -0.161 -0.534) 5.867 3.965 ( -2.932 2.928 -1.120) 4.292 4.979 ( 1.641 0.686 0.138) 1.783 5.119 ( 2.999 -2.383 -0.540) 3.868 5.347 ( -3.743 0.584 -0.407) 3.810 8.143 ( -6.808 3.603 1.246) 7.802 8.583 ( 2.810 -4.471 -1.193) 5.414 8.801 ( 4.394 -1.112 -0.410) 4.551 9.492 ( -8.496 2.519 1.045) 8.923 9.876 ( -5.565 -1.733 5.371) 7.926 9.995 ( 0.009 3.925 3.270) 5.109 ======================= 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 5.98e-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| 1.336 ( 3.286 0.530 -0.000) 3.329 1.424 ( -5.923 -1.236 0.000) 6.050 1.536 ( -8.725 0.165 0.000) 8.726 1.665 ( 1.234 -0.208 -0.000) 1.252 2.075 ( -6.434 0.361 0.000) 6.444 2.183 ( 3.483 -0.408 -0.000) 3.507 2.380 ( 4.361 4.797 0.000) 6.484 2.492 ( 0.098 -4.905 -0.000) 4.906 2.691 ( 3.778 0.866 -0.000) 3.876 3.252 ( -9.063 0.954 0.000) 9.113 3.596 ( 3.177 -1.180 -0.000) 3.389 3.967 ( 4.163 0.061 -0.000) 4.163 5.111 ( 1.952 0.503 -0.000) 2.016 5.155 ( -1.230 -3.226 -0.000) 3.453 5.173 ( -0.454 3.041 0.000) 3.075 7.935 ( -3.405 -0.041 0.000) 3.406 8.558 ( 1.488 -1.357 -0.000) 2.013 9.035 ( 2.419 2.381 -0.000) 3.394 9.209 ( -3.207 1.159 0.000) 3.410 9.590 ( -3.499 -3.292 0.000) 4.804 10.041 ( -2.306 1.026 0.000) 2.524 ======================= 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 5.98e-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| 0.940 ( 0.000 0.000 18.838) 18.838 0.940 ( 0.000 0.000 18.838) 18.838 1.301 ( 0.000 0.000 26.825) 26.825 1.749 ( -0.000 -0.000 -1.981) 1.981 1.749 ( -0.000 -0.000 -1.981) 1.981 2.043 ( -0.000 -0.000 -8.966) 8.966 2.245 ( -0.000 -0.000 -8.210) 8.210 2.245 ( -0.000 -0.000 -8.210) 8.210 2.566 ( -0.000 -0.000 -8.371) 8.371 3.266 ( 0.000 0.000 3.290) 3.290 3.985 ( -0.000 -0.000 -0.355) 0.355 4.131 ( -0.000 -0.000 -0.544) 0.544 4.945 ( 0.000 0.000 0.248) 0.248 4.945 ( 0.000 0.000 0.248) 0.248 5.514 ( -0.000 -0.000 -2.011) 2.011 8.504 ( -0.000 -0.000 -3.048) 3.048 8.504 ( -0.000 -0.000 -3.048) 3.048 8.644 ( 0.000 0.000 0.438) 0.438 9.779 ( 0.000 0.000 11.337) 11.337 9.779 ( 0.000 0.000 11.337) 11.337 9.848 ( -0.000 -0.000 -1.210) 1.210 ======================= 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 5.98e-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| 1.191 ( -1.890 0.286 12.883) 13.024 1.551 ( 5.173 -1.952 7.151) 9.039 1.649 ( 0.562 1.091 -2.976) 3.219 1.825 ( 1.856 3.448 -6.354) 7.464 1.876 ( 5.754 -2.613 -0.630) 6.351 2.008 ( 3.495 -3.124 3.044) 5.589 2.180 ( 5.082 1.849 3.211) 6.289 2.254 ( 5.810 2.333 -5.068) 8.054 2.561 ( 5.563 -1.441 -6.122) 8.397 3.271 ( 0.984 0.113 2.665) 2.843 3.814 ( -6.295 0.347 -1.210) 6.420 3.994 ( -5.049 -0.517 -0.156) 5.078 5.005 ( 2.190 1.147 0.027) 2.472 5.073 ( 3.788 -1.044 -0.377) 3.947 5.355 ( -4.763 0.052 -0.598) 4.801 8.195 ( -8.621 0.514 1.393) 8.748 8.499 ( 1.685 -2.020 -1.410) 2.984 8.817 ( 6.323 1.859 -0.592) 6.618 9.524 ( -10.437 0.243 1.010) 10.489 9.834 ( -7.019 -1.472 4.997) 8.741 10.051 ( 0.475 0.850 4.425) 4.531 ======================= 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 5.98e-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| 1.335 ( -0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 -0.000) 0.000 1.404 ( -0.000 -0.000 -0.000) 0.000 1.465 ( -0.000 0.000 0.000) 0.000 1.692 ( -0.000 0.000 0.000) 0.000 1.891 ( 0.000 0.000 0.000) 0.000 1.901 ( -0.000 -0.000 0.000) 0.000 2.027 ( -0.000 0.000 -0.000) 0.000 3.091 ( -0.000 0.000 -0.000) 0.000 3.755 ( -0.000 0.000 -0.000) 0.000 3.951 ( -0.000 -0.000 0.000) 0.000 3.976 ( -0.000 0.000 0.000) 0.000 4.949 ( -0.000 0.000 0.000) 0.000 5.011 ( -0.000 0.000 0.000) 0.000 5.474 ( -0.000 0.000 0.000) 0.000 7.995 ( -0.000 0.000 0.000) 0.000 9.052 ( -0.000 0.000 0.000) 0.000 9.067 ( 0.000 -0.000 -0.000) 0.000 9.141 ( -0.000 0.000 0.000) 0.000 9.565 ( -0.000 0.000 0.000) 0.000 10.051 ( -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 5.98e-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| 1.296 ( -2.210 2.954 0.000) 3.689 1.476 ( 0.206 1.652 0.000) 1.664 1.674 ( -4.057 -0.172 0.000) 4.061 1.736 ( 3.600 2.533 -0.000) 4.402 1.885 ( -7.773 -2.661 0.000) 8.216 2.009 ( -7.732 -2.971 0.000) 8.283 2.285 ( -6.561 -5.357 0.000) 8.470 2.407 ( -1.001 -1.977 -0.000) 2.216 2.672 ( 7.899 -4.639 -0.000) 9.161 3.447 ( 6.363 -0.786 -0.000) 6.411 3.666 ( 3.006 6.517 0.000) 7.178 3.911 ( -0.009 -2.111 -0.000) 2.111 5.041 ( -1.788 -2.198 -0.000) 2.833 5.136 ( 0.395 -0.410 -0.000) 0.569 5.278 ( 2.385 2.527 0.000) 3.475 8.031 ( -1.130 5.574 0.000) 5.688 8.542 ( 3.416 -1.660 -0.000) 3.798 9.003 ( 2.910 -6.314 -0.000) 6.952 9.363 ( 1.567 6.184 0.000) 6.380 9.679 ( -0.694 8.745 0.000) 8.772 10.066 ( -2.144 1.229 0.000) 2.471 ======================= 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 5.98e-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| 1.369 ( -7.672 2.984 0.000) 8.232 1.417 ( -0.975 4.858 0.000) 4.955 1.549 ( -0.516 2.623 0.000) 2.673 1.701 ( -1.845 0.243 0.000) 1.861 1.917 ( 1.645 2.009 0.000) 2.596 1.995 ( 3.527 0.888 -0.000) 3.637 2.058 ( -3.973 -2.071 0.000) 4.481 2.305 ( -0.853 -2.272 -0.000) 2.427 2.746 ( 6.724 -5.263 -0.000) 8.539 3.495 ( 6.000 -6.612 -0.000) 8.928 3.838 ( -3.666 -1.569 0.000) 3.988 3.850 ( 1.658 4.439 0.000) 4.739 4.982 ( -0.062 -0.520 -0.000) 0.524 5.142 ( 0.591 -0.255 -0.000) 0.644 5.337 ( -0.035 -0.079 -0.000) 0.086 8.076 ( -3.932 3.636 0.000) 5.356 8.627 ( 6.231 -1.348 -0.000) 6.375 8.892 ( 1.200 -7.010 -0.000) 7.112 9.443 ( -4.250 3.085 0.000) 5.251 9.874 ( -0.136 9.132 0.000) 9.133 9.993 ( -4.309 -2.211 0.000) 4.844 ======================= 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 5.98e-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| 1.287 ( -2.636 2.594 0.000) 3.698 1.504 ( -0.671 -0.504 0.000) 0.839 1.660 ( 0.602 3.762 0.000) 3.810 1.695 ( -3.149 -2.090 0.000) 3.779 2.010 ( -1.646 7.998 0.000) 8.165 2.054 ( 6.228 7.776 0.000) 9.963 2.138 ( 1.493 2.832 0.000) 3.201 2.380 ( 7.174 2.076 -0.000) 7.469 2.716 ( 3.202 -6.776 -0.000) 7.495 3.423 ( -0.940 -5.366 -0.000) 5.448 3.686 ( -3.791 -4.356 -0.000) 5.775 3.920 ( 1.165 0.191 -0.000) 1.180 5.028 ( 2.882 1.376 -0.000) 3.193 5.146 ( -0.135 0.363 0.000) 0.388 5.271 ( -2.792 -2.542 0.000) 3.776 8.027 ( -5.262 1.142 0.000) 5.384 8.618 ( 1.487 -6.463 -0.000) 6.632 8.899 ( 5.192 1.166 -0.000) 5.321 9.334 ( -7.437 -0.201 0.000) 7.439 9.795 ( -6.183 -5.092 0.000) 8.010 10.014 ( -1.467 5.459 0.000) 5.652 ======================= 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 5.98e-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| 1.302 ( -5.652 -4.801 13.548) 15.445 1.324 ( 5.680 5.723 14.103) 16.245 1.674 ( -1.332 -1.010 -2.491) 3.000 1.700 ( 1.572 0.001 -2.164) 2.674 1.850 ( 2.317 -3.293 -1.679) 4.362 1.995 ( 5.055 -0.171 -0.902) 5.137 2.079 ( -0.495 -3.142 -4.330) 5.373 2.228 ( 4.916 -6.367 -2.128) 8.321 2.504 ( 4.910 -3.837 -5.379) 8.232 3.275 ( 0.749 -0.795 0.871) 1.397 3.878 ( -1.264 0.991 -3.179) 3.562 4.067 ( -5.106 5.508 2.425) 7.892 4.961 ( 0.046 -0.923 0.229) 0.952 5.042 ( 3.895 -3.126 -0.408) 5.011 5.413 ( -2.350 2.327 -1.056) 3.472 8.287 ( -6.469 5.625 0.572) 8.591 8.507 ( 3.868 -1.245 -1.668) 4.392 8.734 ( 2.214 -4.197 -0.399) 4.762 9.654 ( -6.348 6.144 0.788) 8.870 9.951 ( -0.829 3.812 7.346) 8.317 10.008 ( -1.743 -0.815 4.658) 5.040 ======================= 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 5.98e-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| 1.319 ( -2.469 0.210 0.000) 2.478 1.483 ( -1.043 -0.917 0.000) 1.389 1.676 ( -3.799 1.019 0.000) 3.934 1.689 ( -2.046 0.523 0.000) 2.112 2.064 ( 7.423 -5.052 -0.000) 8.979 2.128 ( 2.003 -2.846 -0.000) 3.480 2.275 ( 4.453 9.781 0.000) 10.747 2.410 ( 7.244 -0.132 -0.000) 7.245 2.595 ( 5.196 -2.654 -0.000) 5.835 3.361 ( 0.962 0.577 -0.000) 1.122 3.639 ( -8.207 -0.329 0.000) 8.214 3.918 ( -0.052 -0.391 -0.000) 0.394 5.055 ( 2.576 0.788 -0.000) 2.694 5.133 ( 2.252 -0.849 -0.000) 2.406 5.250 ( -4.666 0.329 0.000) 4.678 8.044 ( -6.860 0.146 0.000) 6.861 8.524 ( 1.811 -1.930 -0.000) 2.647 8.942 ( 5.705 2.706 -0.000) 6.314 9.337 ( -8.135 0.650 0.000) 8.161 9.712 ( -7.847 -2.686 0.000) 8.294 10.082 ( -1.588 1.038 0.000) 1.897 ======================= 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 5.98e-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| 1.254 ( -3.087 0.557 15.088) 15.410 1.387 ( 8.134 -0.954 12.414) 14.872 1.655 ( -0.860 1.059 -1.361) 1.927 1.739 ( 4.250 -2.154 -3.088) 5.677 1.781 ( 4.201 1.788 -2.908) 5.412 1.966 ( 0.849 -1.766 5.052) 5.418 2.086 ( 2.431 2.122 -3.293) 4.610 2.141 ( 5.307 -0.356 -5.729) 7.817 2.456 ( 3.978 -0.315 -6.143) 7.325 3.269 ( -0.502 0.010 -0.659) 0.828 3.889 ( -1.821 0.066 -3.538) 3.979 4.128 ( -5.948 -0.110 3.145) 6.729 4.965 ( 1.496 0.906 0.059) 1.750 4.991 ( 3.564 -0.867 -0.112) 3.669 5.439 ( -3.003 0.006 -1.380) 3.305 8.367 ( -7.020 0.859 -0.094) 7.073 8.466 ( 1.370 -1.487 -1.745) 2.670 8.701 ( 4.358 0.683 -0.481) 4.437 9.727 ( -8.125 0.079 0.394) 8.135 9.956 ( -4.230 -0.729 7.370) 8.529 10.027 ( 1.633 0.590 6.414) 6.645 ======================= 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 5.98e-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| 1.413 ( -1.033 7.076 0.000) 7.151 1.514 ( 0.869 1.540 0.000) 1.769 1.604 ( -8.544 -3.872 0.000) 9.380 1.731 ( 0.940 -3.086 -0.000) 3.226 1.855 ( 2.615 -1.750 -0.000) 3.146 1.967 ( -2.461 -0.638 0.000) 2.542 2.135 ( -3.076 -7.631 -0.000) 8.228 2.340 ( -1.228 -4.392 -0.000) 4.560 2.563 ( 9.830 -5.690 -0.000) 11.358 3.362 ( 5.459 -4.915 -0.000) 7.346 3.810 ( 1.291 3.260 0.000) 3.506 3.943 ( -4.487 6.610 0.000) 7.989 4.998 ( -1.213 -1.950 -0.000) 2.297 5.099 ( 2.862 -2.686 -0.000) 3.925 5.343 ( -0.378 3.252 0.000) 3.274 8.164 ( -3.987 6.684 0.000) 7.783 8.512 ( 4.238 -1.195 -0.000) 4.404 8.857 ( 2.119 -7.140 -0.000) 7.448 9.512 ( -2.270 7.716 0.000) 8.043 9.876 ( -0.198 9.198 0.000) 9.201 10.077 ( -3.150 -0.141 0.000) 3.153 ======================= 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 5.98e-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| 1.390 ( -6.147 1.541 0.000) 6.337 1.532 ( -1.601 -0.140 0.000) 1.607 1.616 ( 2.303 5.672 0.000) 6.122 1.705 ( 2.374 -0.515 -0.000) 2.429 1.925 ( 6.201 0.111 -0.000) 6.202 2.004 ( 1.326 1.328 0.000) 1.877 2.089 ( 4.247 4.305 0.000) 6.047 2.255 ( 2.822 -2.854 -0.000) 4.013 2.609 ( 6.973 -7.351 -0.000) 10.132 3.360 ( 4.589 -5.356 -0.000) 7.053 3.798 ( -3.788 -0.995 0.000) 3.916 3.961 ( -5.621 4.113 0.000) 6.965 4.981 ( 1.581 0.528 -0.000) 1.667 5.113 ( 2.969 -2.191 -0.000) 3.690 5.341 ( -3.404 0.377 0.000) 3.425 8.155 ( -6.632 3.629 0.000) 7.560 8.569 ( 3.241 -4.417 -0.000) 5.478 8.797 ( 4.168 -1.459 -0.000) 4.416 9.504 ( -8.369 2.466 0.000) 8.725 9.937 ( -6.893 -2.691 0.000) 7.399 10.035 ( -0.572 5.712 0.000) 5.740 ======================= 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 5.98e-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| 1.421 ( -6.281 0.783 0.000) 6.329 1.505 ( -1.076 -0.880 0.000) 1.390 1.685 ( 2.340 1.044 -0.000) 2.562 1.704 ( 1.508 0.734 -0.000) 1.677 1.882 ( 9.238 -4.218 -0.000) 10.156 2.029 ( 5.027 -1.185 -0.000) 5.165 2.192 ( 7.077 -2.735 -0.000) 7.587 2.247 ( 4.632 9.927 0.000) 10.955 2.479 ( 5.708 -3.521 -0.000) 6.707 3.300 ( 3.217 0.062 -0.000) 3.218 3.793 ( -4.431 0.356 0.000) 4.445 4.000 ( -7.716 -0.565 0.000) 7.736 5.005 ( 2.185 1.283 -0.000) 2.533 5.069 ( 3.697 -1.156 -0.000) 3.874 5.347 ( -4.340 0.065 0.000) 4.341 8.208 ( -8.263 0.579 0.000) 8.284 8.484 ( 1.930 -2.159 -0.000) 2.896 8.811 ( 6.353 1.956 -0.000) 6.648 9.534 ( -10.161 0.220 0.000) 10.163 9.891 ( -8.476 -1.485 0.000) 8.605 10.104 ( -0.493 0.860 0.000) 0.991 ======================= 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 5.98e-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| 1.289 ( 0.000 0.000 13.781) 13.781 1.289 ( 0.000 0.000 13.781) 13.781 1.693 ( -0.000 -0.000 -3.500) 3.500 1.693 ( -0.000 -0.000 -3.500) 3.500 1.699 ( 0.000 0.000 4.315) 4.315 1.967 ( 0.000 0.000 8.022) 8.022 2.068 ( -0.000 -0.000 -7.526) 7.526 2.068 ( -0.000 -0.000 -7.526) 7.526 2.411 ( -0.000 -0.000 -5.906) 5.906 3.277 ( -0.000 -0.000 -2.079) 2.079 3.907 ( -0.000 -0.000 -3.853) 3.853 4.196 ( 0.000 0.000 3.797) 3.797 4.949 ( 0.000 0.000 0.091) 0.091 4.949 ( 0.000 0.000 0.091) 0.091 5.471 ( -0.000 -0.000 -1.775) 1.775 8.450 ( -0.000 -0.000 -1.831) 1.831 8.450 ( -0.000 -0.000 -1.831) 1.831 8.650 ( 0.000 0.000 0.130) 0.130 9.824 ( -0.000 -0.000 -0.919) 0.919 10.001 ( 0.000 0.000 8.408) 8.408 10.001 ( 0.000 0.000 8.408) 8.408 ======================= 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 5.98e-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| 1.483 ( -1.460 -0.419 0.000) 1.519 1.563 ( -2.162 2.727 0.000) 3.480 1.597 ( 0.517 2.300 0.000) 2.357 1.634 ( 2.595 -4.639 -0.000) 5.316 1.793 ( 5.641 -3.681 -0.000) 6.736 1.981 ( 1.702 1.376 -0.000) 2.189 2.016 ( 0.136 -2.750 -0.000) 2.754 2.235 ( 0.896 -5.050 -0.000) 5.129 2.446 ( 7.405 -5.091 -0.000) 8.986 3.279 ( 2.750 -2.772 -0.000) 3.905 3.840 ( -0.972 0.760 0.000) 1.234 4.099 ( -5.838 6.210 0.000) 8.523 4.963 ( 0.048 -1.049 -0.000) 1.050 5.037 ( 3.781 -2.910 -0.000) 4.772 5.400 ( -2.037 2.009 0.000) 2.861 8.291 ( -5.962 5.049 0.000) 7.813 8.489 ( 3.920 -1.316 -0.000) 4.135 8.730 ( 2.346 -4.242 -0.000) 4.847 9.661 ( -6.011 5.871 0.000) 8.403 10.036 ( -0.247 5.403 0.000) 5.409 10.063 ( -3.985 -0.810 0.000) 4.066 ======================= 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 5.98e-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| 1.505 ( 0.885 0.693 -0.000) 1.124 1.525 ( -0.428 -0.338 0.000) 0.546 1.611 ( 2.730 0.546 -0.000) 2.784 1.637 ( 2.514 -0.629 -0.000) 2.591 1.732 ( 4.510 -0.736 -0.000) 4.569 1.971 ( 0.526 -0.623 -0.000) 0.815 2.033 ( 5.635 0.138 -0.000) 5.636 2.185 ( 2.896 1.941 -0.000) 3.486 2.373 ( 3.891 -1.006 -0.000) 4.019 3.250 ( 1.508 0.005 -0.000) 1.508 3.849 ( -1.609 0.051 0.000) 1.609 4.166 ( -6.612 -0.104 0.000) 6.612 4.966 ( 1.469 0.991 -0.000) 1.773 4.990 ( 3.423 -0.945 -0.000) 3.551 5.422 ( -2.634 0.007 0.000) 2.634 8.363 ( -5.940 0.956 0.000) 6.016 8.447 ( 1.457 -1.526 -0.000) 2.110 8.697 ( 4.142 0.623 -0.000) 4.189 9.729 ( -7.503 0.040 0.000) 7.503 10.040 ( -5.232 -0.609 0.000) 5.267 10.104 ( 0.436 0.511 0.000) 0.672 ======================= 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 5.98e-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| 1.482 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.977 ( 0.000 0.000 0.000) 0.000 1.977 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.331 ( 0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.866 ( 0.000 0.000 0.000) 0.000 4.241 ( 0.000 0.000 0.000) 0.000 4.949 ( 0.000 0.000 0.000) 0.000 4.949 ( 0.000 0.000 0.000) 0.000 5.450 ( 0.000 0.000 0.000) 0.000 8.430 ( 0.000 0.000 0.000) 0.000 8.430 ( 0.000 0.000 0.000) 0.000 8.651 ( 0.000 0.000 0.000) 0.000 9.814 ( 0.000 0.000 0.000) 0.000 10.096 ( 0.000 0.000 0.000) 0.000 10.096 ( 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 10.0 223.150 223.150 210.537 0.000 0.000 -0.000 3/10752 20.0 68.646 68.646 75.458 0.000 0.000 -0.000 3/10752 30.0 41.489 41.489 45.913 0.000 0.000 -0.000 3/10752 40.0 30.199 30.199 33.236 0.000 0.000 -0.000 3/10752 50.0 23.809 23.809 26.037 0.000 0.000 -0.000 3/10752 60.0 19.681 19.681 21.388 0.000 0.000 -0.000 3/10752 70.0 16.796 16.796 18.137 0.000 0.000 -0.000 3/10752 80.0 14.667 14.667 15.737 0.000 0.000 -0.000 3/10752 90.0 13.030 13.030 13.895 0.000 0.000 -0.000 3/10752 100.0 11.733 11.733 12.436 0.000 0.000 -0.000 3/10752 110.0 10.679 10.679 11.255 0.000 0.000 -0.000 3/10752 120.0 9.804 9.804 10.280 0.000 0.000 -0.000 3/10752 130.0 9.065 9.065 9.461 0.000 0.000 -0.000 3/10752 140.0 8.434 8.434 8.764 0.000 0.000 -0.000 3/10752 150.0 7.886 7.886 8.164 0.000 0.000 -0.000 3/10752 160.0 7.407 7.407 7.642 0.000 0.000 -0.000 3/10752 170.0 6.985 6.985 7.184 0.000 0.000 -0.000 3/10752 180.0 6.608 6.608 6.778 0.000 0.000 -0.000 3/10752 190.0 6.271 6.271 6.417 0.000 0.000 -0.000 3/10752 200.0 5.968 5.968 6.093 0.000 0.000 -0.000 3/10752 210.0 5.692 5.692 5.800 0.000 0.000 -0.000 3/10752 220.0 5.442 5.442 5.535 0.000 0.000 -0.000 3/10752 230.0 5.213 5.213 5.293 0.000 0.000 -0.000 3/10752 240.0 5.002 5.002 5.072 0.000 0.000 -0.000 3/10752 250.0 4.808 4.808 4.869 0.000 0.000 -0.000 3/10752 260.0 4.629 4.629 4.682 0.000 0.000 -0.000 3/10752 270.0 4.462 4.462 4.508 0.000 0.000 -0.000 3/10752 280.0 4.308 4.308 4.348 0.000 0.000 -0.000 3/10752 290.0 4.163 4.163 4.198 0.000 0.000 -0.000 3/10752 300.0 4.029 4.029 4.059 0.000 0.000 -0.000 3/10752 310.0 3.902 3.902 3.928 0.000 0.000 -0.000 3/10752 320.0 3.784 3.784 3.806 0.000 0.000 -0.000 3/10752 330.0 3.672 3.672 3.692 0.000 0.000 -0.000 3/10752 340.0 3.567 3.567 3.584 0.000 0.000 -0.000 3/10752 350.0 3.468 3.468 3.482 0.000 0.000 -0.000 3/10752 360.0 3.374 3.374 3.386 0.000 0.000 -0.000 3/10752 370.0 3.285 3.285 3.295 0.000 0.000 -0.000 3/10752 380.0 3.201 3.201 3.209 0.000 0.000 -0.000 3/10752 390.0 3.121 3.121 3.127 0.000 0.000 -0.000 3/10752 400.0 3.045 3.045 3.050 0.000 0.000 -0.000 3/10752 410.0 2.972 2.972 2.976 0.000 0.000 -0.000 3/10752 420.0 2.903 2.903 2.906 0.000 0.000 -0.000 3/10752 430.0 2.837 2.837 2.839 0.000 0.000 -0.000 3/10752 440.0 2.774 2.774 2.775 0.000 0.000 -0.000 3/10752 450.0 2.714 2.714 2.714 0.000 0.000 -0.000 3/10752 460.0 2.656 2.656 2.655 0.000 0.000 -0.000 3/10752 470.0 2.601 2.601 2.599 0.000 0.000 -0.000 3/10752 480.0 2.548 2.548 2.546 0.000 0.000 -0.000 3/10752 490.0 2.497 2.497 2.494 0.000 0.000 -0.000 3/10752 500.0 2.448 2.448 2.445 0.000 0.000 -0.000 3/10752 510.0 2.401 2.401 2.397 0.000 0.000 -0.000 3/10752 520.0 2.356 2.356 2.352 0.000 0.000 -0.000 3/10752 530.0 2.312 2.312 2.308 0.000 0.000 -0.000 3/10752 540.0 2.270 2.270 2.265 0.000 0.000 -0.000 3/10752 550.0 2.230 2.230 2.225 0.000 0.000 -0.000 3/10752 560.0 2.191 2.191 2.185 0.000 0.000 -0.000 3/10752 570.0 2.153 2.153 2.147 0.000 0.000 -0.000 3/10752 580.0 2.117 2.117 2.111 0.000 0.000 -0.000 3/10752 590.0 2.082 2.082 2.075 0.000 0.000 -0.000 3/10752 600.0 2.047 2.047 2.041 0.000 0.000 -0.000 3/10752 610.0 2.014 2.014 2.008 0.000 0.000 -0.000 3/10752 620.0 1.983 1.983 1.976 0.000 0.000 -0.000 3/10752 630.0 1.952 1.952 1.945 0.000 0.000 -0.000 3/10752 640.0 1.922 1.922 1.914 0.000 0.000 -0.000 3/10752 650.0 1.893 1.893 1.885 0.000 0.000 -0.000 3/10752 660.0 1.864 1.864 1.857 0.000 0.000 -0.000 3/10752 670.0 1.837 1.837 1.830 0.000 0.000 -0.000 3/10752 680.0 1.811 1.811 1.803 0.000 0.000 -0.000 3/10752 690.0 1.785 1.785 1.777 0.000 0.000 -0.000 3/10752 700.0 1.760 1.760 1.752 0.000 0.000 -0.000 3/10752 710.0 1.735 1.735 1.727 0.000 0.000 -0.000 3/10752 720.0 1.712 1.712 1.704 0.000 0.000 -0.000 3/10752 730.0 1.689 1.689 1.680 0.000 0.000 -0.000 3/10752 740.0 1.666 1.666 1.658 0.000 0.000 -0.000 3/10752 750.0 1.644 1.644 1.636 0.000 0.000 -0.000 3/10752 760.0 1.623 1.623 1.615 0.000 0.000 -0.000 3/10752 770.0 1.602 1.602 1.594 0.000 0.000 -0.000 3/10752 780.0 1.582 1.582 1.574 0.000 0.000 -0.000 3/10752 790.0 1.562 1.562 1.554 0.000 0.000 -0.000 3/10752 800.0 1.543 1.543 1.535 0.000 0.000 -0.000 3/10752 810.0 1.524 1.524 1.516 0.000 0.000 -0.000 3/10752 820.0 1.506 1.506 1.498 0.000 0.000 -0.000 3/10752 830.0 1.488 1.488 1.480 0.000 0.000 -0.000 3/10752 840.0 1.470 1.470 1.462 0.000 0.000 -0.000 3/10752 850.0 1.453 1.453 1.445 0.000 0.000 -0.000 3/10752 860.0 1.437 1.437 1.428 0.000 0.000 -0.000 3/10752 870.0 1.420 1.420 1.412 0.000 0.000 -0.000 3/10752 880.0 1.405 1.405 1.396 0.000 0.000 -0.000 3/10752 890.0 1.389 1.389 1.381 0.000 0.000 -0.000 3/10752 900.0 1.374 1.374 1.366 0.000 0.000 -0.000 3/10752 910.0 1.359 1.359 1.351 0.000 0.000 -0.000 3/10752 920.0 1.344 1.344 1.336 0.000 0.000 -0.000 3/10752 930.0 1.330 1.330 1.322 0.000 0.000 -0.000 3/10752 940.0 1.316 1.316 1.308 0.000 0.000 -0.000 3/10752 950.0 1.302 1.302 1.294 0.000 0.000 -0.000 3/10752 960.0 1.289 1.289 1.281 0.000 0.000 -0.000 3/10752 970.0 1.276 1.276 1.268 0.000 0.000 -0.000 3/10752 980.0 1.263 1.263 1.255 0.000 0.000 -0.000 3/10752 990.0 1.250 1.250 1.242 0.000 0.000 -0.000 3/10752 1000.0 1.238 1.238 1.230 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 22:36:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|