----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:35:48]------------------------- 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 -2.758550974999999 2.758550974999999 5.415160790000000 b 2.758550974999999 -2.758550974999999 5.415160790000000 c 2.758550974999999 2.758550974999999 -5.415160790000000 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 Se 0.62508488385809 0.13290814646331 0.02538755542813 78.960 5 Se 0.40030267157004 0.37491511614191 0.50782326260522 78.960 6 Se 0.86709185353669 0.89247940896482 0.49217673739478 78.960 7 Se 0.10752059103518 0.59969732842996 0.97461244457187 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.517101949999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.517101949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.830321580000000 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 Se 0.76660540901668 0.25878214641146 0.36630273744664 78.960 > 4 8 Se 0.24121785358855 0.26660540901668 0.13369726255336 78.960 > 5 9 Se 0.75878214641146 0.73339459098332 0.13369726255336 78.960 > 6 10 Se 0.23339459098332 0.74121785358854 0.36630273744664 78.960 > 7 11 Se 0.26660540901668 0.75878214641146 0.86630273744664 78.960 > 4 12 Se 0.74121785358854 0.76660540901668 0.63369726255336 78.960 > 5 13 Se 0.25878214641146 0.23339459098332 0.63369726255336 78.960 > 6 14 Se 0.73339459098332 0.24121785358855 0.86630273744664 78.960 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.034203899999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.034203899999998 0.000000000000000 c 0.000000000000000 0.000000000000000 21.660643159999999 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 Se 0.38330270450834 0.12939107320573 0.18315136872332 78.960 > 4 50 Se 0.88330270450834 0.12939107320573 0.18315136872332 78.960 > 4 51 Se 0.38330270450834 0.62939107320573 0.18315136872332 78.960 > 4 52 Se 0.88330270450834 0.62939107320573 0.18315136872332 78.960 > 4 53 Se 0.38330270450834 0.12939107320573 0.68315136872332 78.960 > 4 54 Se 0.88330270450834 0.12939107320573 0.68315136872332 78.960 > 4 55 Se 0.38330270450834 0.62939107320573 0.68315136872332 78.960 > 4 56 Se 0.88330270450834 0.62939107320573 0.68315136872332 78.960 > 4 57 Se 0.12060892679427 0.13330270450834 0.06684863127668 78.960 > 5 58 Se 0.62060892679427 0.13330270450834 0.06684863127668 78.960 > 5 59 Se 0.12060892679427 0.63330270450834 0.06684863127668 78.960 > 5 60 Se 0.62060892679427 0.63330270450834 0.06684863127668 78.960 > 5 61 Se 0.12060892679427 0.13330270450834 0.56684863127668 78.960 > 5 62 Se 0.62060892679427 0.13330270450834 0.56684863127668 78.960 > 5 63 Se 0.12060892679427 0.63330270450834 0.56684863127668 78.960 > 5 64 Se 0.62060892679427 0.63330270450834 0.56684863127668 78.960 > 5 65 Se 0.37939107320573 0.36669729549166 0.06684863127668 78.960 > 6 66 Se 0.87939107320573 0.36669729549166 0.06684863127668 78.960 > 6 67 Se 0.37939107320573 0.86669729549166 0.06684863127668 78.960 > 6 68 Se 0.87939107320573 0.86669729549166 0.06684863127668 78.960 > 6 69 Se 0.37939107320573 0.36669729549166 0.56684863127668 78.960 > 6 70 Se 0.87939107320573 0.36669729549166 0.56684863127668 78.960 > 6 71 Se 0.37939107320573 0.86669729549166 0.56684863127668 78.960 > 6 72 Se 0.87939107320573 0.86669729549166 0.56684863127668 78.960 > 6 73 Se 0.11669729549166 0.37060892679427 0.18315136872332 78.960 > 7 74 Se 0.61669729549166 0.37060892679427 0.18315136872332 78.960 > 7 75 Se 0.11669729549166 0.87060892679427 0.18315136872332 78.960 > 7 76 Se 0.61669729549166 0.87060892679427 0.18315136872332 78.960 > 7 77 Se 0.11669729549166 0.37060892679427 0.68315136872332 78.960 > 7 78 Se 0.61669729549166 0.37060892679427 0.68315136872332 78.960 > 7 79 Se 0.11669729549166 0.87060892679427 0.68315136872332 78.960 > 7 80 Se 0.61669729549166 0.87060892679427 0.68315136872332 78.960 > 7 81 Se 0.13330270450834 0.37939107320573 0.43315136872332 78.960 > 4 82 Se 0.63330270450834 0.37939107320573 0.43315136872332 78.960 > 4 83 Se 0.13330270450834 0.87939107320573 0.43315136872332 78.960 > 4 84 Se 0.63330270450834 0.87939107320573 0.43315136872332 78.960 > 4 85 Se 0.13330270450834 0.37939107320573 0.93315136872332 78.960 > 4 86 Se 0.63330270450834 0.37939107320573 0.93315136872332 78.960 > 4 87 Se 0.13330270450834 0.87939107320573 0.93315136872332 78.960 > 4 88 Se 0.63330270450834 0.87939107320573 0.93315136872332 78.960 > 4 89 Se 0.37060892679427 0.38330270450834 0.31684863127668 78.960 > 5 90 Se 0.87060892679427 0.38330270450834 0.31684863127668 78.960 > 5 91 Se 0.37060892679427 0.88330270450834 0.31684863127668 78.960 > 5 92 Se 0.87060892679427 0.88330270450834 0.31684863127668 78.960 > 5 93 Se 0.37060892679427 0.38330270450834 0.81684863127668 78.960 > 5 94 Se 0.87060892679427 0.38330270450834 0.81684863127668 78.960 > 5 95 Se 0.37060892679427 0.88330270450834 0.81684863127668 78.960 > 5 96 Se 0.87060892679427 0.88330270450834 0.81684863127668 78.960 > 5 97 Se 0.12939107320573 0.11669729549166 0.31684863127668 78.960 > 6 98 Se 0.62939107320573 0.11669729549166 0.31684863127668 78.960 > 6 99 Se 0.12939107320573 0.61669729549166 0.31684863127668 78.960 > 6 100 Se 0.62939107320573 0.61669729549166 0.31684863127668 78.960 > 6 101 Se 0.12939107320573 0.11669729549166 0.81684863127668 78.960 > 6 102 Se 0.62939107320573 0.11669729549166 0.81684863127668 78.960 > 6 103 Se 0.12939107320573 0.61669729549166 0.81684863127668 78.960 > 6 104 Se 0.62939107320573 0.61669729549166 0.81684863127668 78.960 > 6 105 Se 0.36669729549166 0.12060892679427 0.43315136872332 78.960 > 7 106 Se 0.86669729549166 0.12060892679427 0.43315136872332 78.960 > 7 107 Se 0.36669729549166 0.62060892679427 0.43315136872332 78.960 > 7 108 Se 0.86669729549166 0.62060892679427 0.43315136872332 78.960 > 7 109 Se 0.36669729549166 0.12060892679427 0.93315136872332 78.960 > 7 110 Se 0.86669729549166 0.12060892679427 0.93315136872332 78.960 > 7 111 Se 0.36669729549166 0.62060892679427 0.93315136872332 78.960 > 7 112 Se 0.86669729549166 0.62060892679427 0.93315136872332 78.960 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6874465 -0.0000008 0.0000000 0.0000008 6.6874465 0.0000000 0.0000000 0.0000000 6.6299145 -------------------------- Born effective charges -------------------------- 1 Al 2.2642964 0.0307875 -0.0000000 -0.0307875 2.2642964 0.0000000 0.0000000 0.0000000 2.8714911 2 Al 2.5529305 -0.4751308 -0.0000000 0.4751308 2.5529305 0.0000000 0.0000000 0.0000000 2.3482542 3 Zn 2.1175819 0.2662550 -0.0000000 -0.2662550 2.1175819 0.0000000 0.0000000 0.0000000 1.8186204 4 Se -1.8157086 0.4585441 -0.4809705 0.3694999 -1.6516958 -0.3131220 -0.4522656 -0.3796541 -1.7595914 5 Se -1.6516958 -0.3694999 -0.3131220 -0.4585441 -1.8157086 0.4809705 -0.3796541 0.4522656 -1.7595914 6 Se -1.6516958 -0.3694999 0.3131220 -0.4585441 -1.8157086 -0.4809705 0.3796541 -0.4522656 -1.7595914 7 Se -1.8157086 0.4585441 0.4809705 0.3694999 -1.6516958 0.3131220 0.4522656 0.3796541 -1.7595914 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 100 / 240 - Time: 0.938 Solver_block: 200 / 240 - Time: 0.962 Solver_block: 240 / 240 - Time: 0.445 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.362 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (123, 119), data: True |-- (194, 190), data: True |-- (234, 229), data: True |-- (372, 368), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zx) -0.00000000 (zx) 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 22:36:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:36:01]------------------------- 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 -2.758550974999999 2.758550974999999 5.415160790000000 b 2.758550974999999 -2.758550974999999 5.415160790000000 c 2.758550974999999 2.758550974999999 -5.415160790000000 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 Se 0.62508488385809 0.13290814646331 0.02538755542813 78.960 5 Se 0.40030267157004 0.37491511614191 0.50782326260522 78.960 6 Se 0.86709185353669 0.89247940896482 0.49217673739478 78.960 7 Se 0.10752059103518 0.59969732842996 0.97461244457187 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.034203899999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.034203899999998 0.000000000000000 c 0.000000000000000 0.000000000000000 21.660643159999999 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 Se 0.38330270450834 0.12939107320573 0.18315136872332 78.960 > 49 50 Se 0.88330270450834 0.12939107320573 0.18315136872332 78.960 > 49 51 Se 0.38330270450834 0.62939107320573 0.18315136872332 78.960 > 49 52 Se 0.88330270450834 0.62939107320573 0.18315136872332 78.960 > 49 53 Se 0.38330270450834 0.12939107320573 0.68315136872332 78.960 > 49 54 Se 0.88330270450834 0.12939107320573 0.68315136872332 78.960 > 49 55 Se 0.38330270450834 0.62939107320573 0.68315136872332 78.960 > 49 56 Se 0.88330270450834 0.62939107320573 0.68315136872332 78.960 > 49 57 Se 0.12060892679427 0.13330270450834 0.06684863127668 78.960 > 57 58 Se 0.62060892679427 0.13330270450834 0.06684863127668 78.960 > 57 59 Se 0.12060892679427 0.63330270450834 0.06684863127668 78.960 > 57 60 Se 0.62060892679427 0.63330270450834 0.06684863127668 78.960 > 57 61 Se 0.12060892679427 0.13330270450834 0.56684863127668 78.960 > 57 62 Se 0.62060892679427 0.13330270450834 0.56684863127668 78.960 > 57 63 Se 0.12060892679427 0.63330270450834 0.56684863127668 78.960 > 57 64 Se 0.62060892679427 0.63330270450834 0.56684863127668 78.960 > 57 65 Se 0.37939107320573 0.36669729549166 0.06684863127668 78.960 > 65 66 Se 0.87939107320573 0.36669729549166 0.06684863127668 78.960 > 65 67 Se 0.37939107320573 0.86669729549166 0.06684863127668 78.960 > 65 68 Se 0.87939107320573 0.86669729549166 0.06684863127668 78.960 > 65 69 Se 0.37939107320573 0.36669729549166 0.56684863127668 78.960 > 65 70 Se 0.87939107320573 0.36669729549166 0.56684863127668 78.960 > 65 71 Se 0.37939107320573 0.86669729549166 0.56684863127668 78.960 > 65 72 Se 0.87939107320573 0.86669729549166 0.56684863127668 78.960 > 65 73 Se 0.11669729549166 0.37060892679427 0.18315136872332 78.960 > 73 74 Se 0.61669729549166 0.37060892679427 0.18315136872332 78.960 > 73 75 Se 0.11669729549166 0.87060892679427 0.18315136872332 78.960 > 73 76 Se 0.61669729549166 0.87060892679427 0.18315136872332 78.960 > 73 77 Se 0.11669729549166 0.37060892679427 0.68315136872332 78.960 > 73 78 Se 0.61669729549166 0.37060892679427 0.68315136872332 78.960 > 73 79 Se 0.11669729549166 0.87060892679427 0.68315136872332 78.960 > 73 80 Se 0.61669729549166 0.87060892679427 0.68315136872332 78.960 > 73 81 Se 0.13330270450834 0.37939107320573 0.43315136872332 78.960 > 49 82 Se 0.63330270450834 0.37939107320573 0.43315136872332 78.960 > 49 83 Se 0.13330270450834 0.87939107320573 0.43315136872332 78.960 > 49 84 Se 0.63330270450834 0.87939107320573 0.43315136872332 78.960 > 49 85 Se 0.13330270450834 0.37939107320573 0.93315136872332 78.960 > 49 86 Se 0.63330270450834 0.37939107320573 0.93315136872332 78.960 > 49 87 Se 0.13330270450834 0.87939107320573 0.93315136872332 78.960 > 49 88 Se 0.63330270450834 0.87939107320573 0.93315136872332 78.960 > 49 89 Se 0.37060892679427 0.38330270450834 0.31684863127668 78.960 > 57 90 Se 0.87060892679427 0.38330270450834 0.31684863127668 78.960 > 57 91 Se 0.37060892679427 0.88330270450834 0.31684863127668 78.960 > 57 92 Se 0.87060892679427 0.88330270450834 0.31684863127668 78.960 > 57 93 Se 0.37060892679427 0.38330270450834 0.81684863127668 78.960 > 57 94 Se 0.87060892679427 0.38330270450834 0.81684863127668 78.960 > 57 95 Se 0.37060892679427 0.88330270450834 0.81684863127668 78.960 > 57 96 Se 0.87060892679427 0.88330270450834 0.81684863127668 78.960 > 57 97 Se 0.12939107320573 0.11669729549166 0.31684863127668 78.960 > 65 98 Se 0.62939107320573 0.11669729549166 0.31684863127668 78.960 > 65 99 Se 0.12939107320573 0.61669729549166 0.31684863127668 78.960 > 65 100 Se 0.62939107320573 0.61669729549166 0.31684863127668 78.960 > 65 101 Se 0.12939107320573 0.11669729549166 0.81684863127668 78.960 > 65 102 Se 0.62939107320573 0.11669729549166 0.81684863127668 78.960 > 65 103 Se 0.12939107320573 0.61669729549166 0.81684863127668 78.960 > 65 104 Se 0.62939107320573 0.61669729549166 0.81684863127668 78.960 > 65 105 Se 0.36669729549166 0.12060892679427 0.43315136872332 78.960 > 73 106 Se 0.86669729549166 0.12060892679427 0.43315136872332 78.960 > 73 107 Se 0.36669729549166 0.62060892679427 0.43315136872332 78.960 > 73 108 Se 0.86669729549166 0.62060892679427 0.43315136872332 78.960 > 73 109 Se 0.36669729549166 0.12060892679427 0.93315136872332 78.960 > 73 110 Se 0.86669729549166 0.12060892679427 0.93315136872332 78.960 > 73 111 Se 0.36669729549166 0.62060892679427 0.93315136872332 78.960 > 73 112 Se 0.86669729549166 0.62060892679427 0.93315136872332 78.960 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6874465 -0.0000008 0.0000000 0.0000008 6.6874465 0.0000000 0.0000000 0.0000000 6.6299145 -------------------------- Born effective charges -------------------------- 1 Al 2.2642964 0.0307875 -0.0000000 -0.0307875 2.2642964 0.0000000 0.0000000 0.0000000 2.8714911 2 Al 2.5529305 -0.4751308 -0.0000000 0.4751308 2.5529305 0.0000000 0.0000000 0.0000000 2.3482542 3 Zn 2.1175819 0.2662550 -0.0000000 -0.2662550 2.1175819 0.0000000 0.0000000 0.0000000 1.8186204 4 Se -1.8157086 0.4585441 -0.4809705 0.3694999 -1.6516958 -0.3131220 -0.4522656 -0.3796541 -1.7595914 5 Se -1.6516958 -0.3694999 -0.3131220 -0.4585441 -1.8157086 0.4809705 -0.3796541 0.4522656 -1.7595914 6 Se -1.6516958 -0.3694999 0.3131220 -0.4585441 -1.8157086 -0.4809705 0.3796541 -0.4522656 -1.7595914 7 Se -1.8157086 0.4585441 0.4809705 0.3694999 -1.6516958 0.3131220 0.4522656 0.3796541 -1.7595914 ---------------------------------------------------------------------------- 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: -0.00000008 (yzy) -0.00000008 (yzy) -0.00000008 (yyz) 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 22:36:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:36:13]------------------------- 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 -2.758550974999999 2.758550974999999 5.415160790000000 b 2.758550974999999 -2.758550974999999 5.415160790000000 c 2.758550974999999 2.758550974999999 -5.415160790000000 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 Se 0.62508488385809 0.13290814646331 0.02538755542813 78.960 5 Se 0.40030267157004 0.37491511614191 0.50782326260522 78.960 6 Se 0.86709185353669 0.89247940896482 0.49217673739478 78.960 7 Se 0.10752059103518 0.59969732842996 0.97461244457187 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.034203899999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.034203899999998 0.000000000000000 c 0.000000000000000 0.000000000000000 21.660643159999999 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 Se 0.38330270450834 0.12939107320573 0.18315136872332 78.960 > 49 50 Se 0.88330270450834 0.12939107320573 0.18315136872332 78.960 > 49 51 Se 0.38330270450834 0.62939107320573 0.18315136872332 78.960 > 49 52 Se 0.88330270450834 0.62939107320573 0.18315136872332 78.960 > 49 53 Se 0.38330270450834 0.12939107320573 0.68315136872332 78.960 > 49 54 Se 0.88330270450834 0.12939107320573 0.68315136872332 78.960 > 49 55 Se 0.38330270450834 0.62939107320573 0.68315136872332 78.960 > 49 56 Se 0.88330270450834 0.62939107320573 0.68315136872332 78.960 > 49 57 Se 0.12060892679427 0.13330270450834 0.06684863127668 78.960 > 57 58 Se 0.62060892679427 0.13330270450834 0.06684863127668 78.960 > 57 59 Se 0.12060892679427 0.63330270450834 0.06684863127668 78.960 > 57 60 Se 0.62060892679427 0.63330270450834 0.06684863127668 78.960 > 57 61 Se 0.12060892679427 0.13330270450834 0.56684863127668 78.960 > 57 62 Se 0.62060892679427 0.13330270450834 0.56684863127668 78.960 > 57 63 Se 0.12060892679427 0.63330270450834 0.56684863127668 78.960 > 57 64 Se 0.62060892679427 0.63330270450834 0.56684863127668 78.960 > 57 65 Se 0.37939107320573 0.36669729549166 0.06684863127668 78.960 > 65 66 Se 0.87939107320573 0.36669729549166 0.06684863127668 78.960 > 65 67 Se 0.37939107320573 0.86669729549166 0.06684863127668 78.960 > 65 68 Se 0.87939107320573 0.86669729549166 0.06684863127668 78.960 > 65 69 Se 0.37939107320573 0.36669729549166 0.56684863127668 78.960 > 65 70 Se 0.87939107320573 0.36669729549166 0.56684863127668 78.960 > 65 71 Se 0.37939107320573 0.86669729549166 0.56684863127668 78.960 > 65 72 Se 0.87939107320573 0.86669729549166 0.56684863127668 78.960 > 65 73 Se 0.11669729549166 0.37060892679427 0.18315136872332 78.960 > 73 74 Se 0.61669729549166 0.37060892679427 0.18315136872332 78.960 > 73 75 Se 0.11669729549166 0.87060892679427 0.18315136872332 78.960 > 73 76 Se 0.61669729549166 0.87060892679427 0.18315136872332 78.960 > 73 77 Se 0.11669729549166 0.37060892679427 0.68315136872332 78.960 > 73 78 Se 0.61669729549166 0.37060892679427 0.68315136872332 78.960 > 73 79 Se 0.11669729549166 0.87060892679427 0.68315136872332 78.960 > 73 80 Se 0.61669729549166 0.87060892679427 0.68315136872332 78.960 > 73 81 Se 0.13330270450834 0.37939107320573 0.43315136872332 78.960 > 49 82 Se 0.63330270450834 0.37939107320573 0.43315136872332 78.960 > 49 83 Se 0.13330270450834 0.87939107320573 0.43315136872332 78.960 > 49 84 Se 0.63330270450834 0.87939107320573 0.43315136872332 78.960 > 49 85 Se 0.13330270450834 0.37939107320573 0.93315136872332 78.960 > 49 86 Se 0.63330270450834 0.37939107320573 0.93315136872332 78.960 > 49 87 Se 0.13330270450834 0.87939107320573 0.93315136872332 78.960 > 49 88 Se 0.63330270450834 0.87939107320573 0.93315136872332 78.960 > 49 89 Se 0.37060892679427 0.38330270450834 0.31684863127668 78.960 > 57 90 Se 0.87060892679427 0.38330270450834 0.31684863127668 78.960 > 57 91 Se 0.37060892679427 0.88330270450834 0.31684863127668 78.960 > 57 92 Se 0.87060892679427 0.88330270450834 0.31684863127668 78.960 > 57 93 Se 0.37060892679427 0.38330270450834 0.81684863127668 78.960 > 57 94 Se 0.87060892679427 0.38330270450834 0.81684863127668 78.960 > 57 95 Se 0.37060892679427 0.88330270450834 0.81684863127668 78.960 > 57 96 Se 0.87060892679427 0.88330270450834 0.81684863127668 78.960 > 57 97 Se 0.12939107320573 0.11669729549166 0.31684863127668 78.960 > 65 98 Se 0.62939107320573 0.11669729549166 0.31684863127668 78.960 > 65 99 Se 0.12939107320573 0.61669729549166 0.31684863127668 78.960 > 65 100 Se 0.62939107320573 0.61669729549166 0.31684863127668 78.960 > 65 101 Se 0.12939107320573 0.11669729549166 0.81684863127668 78.960 > 65 102 Se 0.62939107320573 0.11669729549166 0.81684863127668 78.960 > 65 103 Se 0.12939107320573 0.61669729549166 0.81684863127668 78.960 > 65 104 Se 0.62939107320573 0.61669729549166 0.81684863127668 78.960 > 65 105 Se 0.36669729549166 0.12060892679427 0.43315136872332 78.960 > 73 106 Se 0.86669729549166 0.12060892679427 0.43315136872332 78.960 > 73 107 Se 0.36669729549166 0.62060892679427 0.43315136872332 78.960 > 73 108 Se 0.86669729549166 0.62060892679427 0.43315136872332 78.960 > 73 109 Se 0.36669729549166 0.12060892679427 0.93315136872332 78.960 > 73 110 Se 0.86669729549166 0.12060892679427 0.93315136872332 78.960 > 73 111 Se 0.36669729549166 0.62060892679427 0.93315136872332 78.960 > 73 112 Se 0.86669729549166 0.62060892679427 0.93315136872332 78.960 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.6874465 -0.0000008 0.0000000 0.0000008 6.6874465 0.0000000 0.0000000 0.0000000 6.6299145 -------------------------- Born effective charges -------------------------- 1 Al 2.2642964 0.0307875 -0.0000000 -0.0307875 2.2642964 0.0000000 0.0000000 0.0000000 2.8714911 2 Al 2.5529305 -0.4751308 -0.0000000 0.4751308 2.5529305 0.0000000 0.0000000 0.0000000 2.3482542 3 Zn 2.1175819 0.2662550 -0.0000000 -0.2662550 2.1175819 0.0000000 0.0000000 0.0000000 1.8186204 4 Se -1.8157086 0.4585441 -0.4809705 0.3694999 -1.6516958 -0.3131220 -0.4522656 -0.3796541 -1.7595914 5 Se -1.6516958 -0.3694999 -0.3131220 -0.4585441 -1.8157086 0.4809705 -0.3796541 0.4522656 -1.7595914 6 Se -1.6516958 -0.3694999 0.3131220 -0.4585441 -1.8157086 -0.4809705 0.3796541 -0.4522656 -1.7595914 7 Se -1.8157086 0.4585441 0.4809705 0.3694999 -1.6516958 0.3131220 0.4522656 0.3796541 -1.7595914 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000008 (yzy) -0.00000008 (yzy) -0.00000008 (yyz) Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) --------------------------- 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: [ 1 9 90 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 5 5 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: 0.76, Number of G-points: 297, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.414 ( -0.000 0.000 0.000) 0.000 2.414 ( 0.000 0.000 0.000) 0.000 2.938 ( 0.000 0.000 0.000) 0.000 3.514 ( 0.000 0.000 0.000) 0.000 3.514 ( 0.000 0.000 0.000) 0.000 3.956 ( -0.000 0.000 0.000) 0.000 4.137 ( 0.000 -0.000 0.000) 0.000 5.505 ( 0.000 0.000 0.000) 0.000 5.907 ( -0.000 0.000 0.000) 0.000 5.907 ( 0.000 0.000 0.000) 0.000 6.143 ( 0.000 0.000 0.000) 0.000 6.548 ( 0.000 0.000 0.000) 0.000 9.408 ( 0.000 0.000 0.000) 0.000 9.941 ( 0.000 0.000 0.000) 0.000 9.941 ( -0.000 0.000 0.000) 0.000 10.915 ( 0.000 0.000 0.000) 0.000 10.915 ( 0.000 0.000 0.000) 0.000 11.201 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 15.625 12.658 -0.000) 20.109 0.837 ( 20.211 20.426 0.000) 28.735 1.164 ( 25.694 27.202 0.000) 37.418 2.404 ( -1.562 0.256 0.000) 1.583 2.523 ( 2.671 1.194 -0.000) 2.925 2.830 ( -4.392 -5.074 -0.000) 6.711 3.416 ( -3.830 -5.307 -0.000) 6.545 3.478 ( -3.465 -0.561 0.000) 3.510 3.956 ( 0.527 -0.800 -0.000) 0.958 4.163 ( 1.279 1.723 0.000) 2.146 5.436 ( -2.675 -2.375 0.000) 3.578 5.866 ( -1.892 -1.724 0.000) 2.560 6.145 ( -0.257 -0.172 0.000) 0.309 6.223 ( 2.636 1.704 -0.000) 3.138 6.524 ( -1.208 -1.047 0.000) 1.598 9.377 ( -1.106 -1.374 -0.000) 1.764 9.978 ( 1.800 1.660 -0.000) 2.448 10.282 ( 0.801 2.178 0.000) 2.321 10.963 ( 2.678 1.294 -0.000) 2.974 11.098 ( -4.662 -3.929 0.000) 6.097 11.648 ( -1.920 -2.106 -0.000) 2.850 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 12.535 9.821 -0.000) 15.924 1.604 ( 16.666 16.966 0.000) 23.782 2.012 ( 12.355 15.282 0.000) 19.652 2.340 ( -1.739 -4.139 -0.000) 4.489 2.449 ( -9.023 -1.194 0.000) 9.101 2.655 ( 0.379 -8.306 -0.000) 8.315 3.166 ( -8.468 -8.154 0.000) 11.756 3.364 ( -4.414 -0.945 0.000) 4.514 3.965 ( 2.011 -0.513 -0.000) 2.076 4.280 ( 4.425 5.165 0.000) 6.802 5.387 ( 0.359 1.434 0.000) 1.479 5.786 ( -1.919 -1.986 -0.000) 2.761 6.112 ( -1.607 -1.187 0.000) 1.998 6.325 ( 3.642 1.943 -0.000) 4.128 6.449 ( -2.781 -2.846 -0.000) 3.980 9.340 ( -0.107 -0.498 -0.000) 0.510 10.069 ( 2.215 3.071 0.000) 3.787 10.370 ( 2.452 3.289 0.000) 4.103 10.882 ( -2.710 -6.194 -0.000) 6.761 11.094 ( 0.871 4.753 0.000) 4.833 11.549 ( -1.751 -3.076 -0.000) 3.539 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 7.628 4.071 -0.000) 8.646 1.950 ( -4.943 0.413 0.000) 4.960 2.180 ( -3.722 -1.043 0.000) 3.865 2.214 ( -3.608 -4.537 -0.000) 5.797 2.352 ( -3.822 -5.371 -0.000) 6.592 2.481 ( 2.959 1.424 -0.000) 3.284 2.799 ( -6.359 -7.919 -0.000) 10.156 3.325 ( -0.585 0.641 0.000) 0.868 4.008 ( 1.908 0.919 -0.000) 2.118 4.573 ( 8.967 9.664 0.000) 13.183 5.516 ( 4.542 5.238 0.000) 6.933 5.707 ( -2.058 -2.486 -0.000) 3.227 6.031 ( -3.504 -1.793 0.000) 3.936 6.292 ( -3.725 -5.149 -0.000) 6.355 6.447 ( 3.490 2.335 -0.000) 4.199 9.354 ( 0.959 0.592 -0.000) 1.127 10.186 ( 1.093 5.372 0.000) 5.482 10.510 ( 5.579 1.934 -0.000) 5.905 10.727 ( -0.993 -5.746 -0.000) 5.831 11.157 ( -4.700 3.932 0.000) 6.128 11.525 ( 3.780 0.052 -0.000) 3.781 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( 0.050 -2.055 -0.000) 2.055 1.796 ( -5.683 -6.131 -0.000) 8.360 1.952 ( -3.042 -0.370 0.000) 3.065 2.016 ( -4.693 -3.304 0.000) 5.740 2.256 ( 0.043 3.718 0.000) 3.719 2.422 ( -2.250 -8.292 -0.000) 8.592 2.873 ( 4.638 5.765 0.000) 7.399 3.290 ( -1.305 -1.813 -0.000) 2.234 4.066 ( 1.048 0.972 -0.000) 1.430 4.942 ( 6.873 7.571 0.000) 10.225 5.574 ( -3.151 -4.404 -0.000) 5.415 5.714 ( 4.316 3.458 -0.000) 5.530 5.924 ( -4.183 0.088 0.000) 4.184 6.134 ( -1.500 -3.945 -0.000) 4.220 6.541 ( 1.586 1.194 -0.000) 1.985 9.381 ( 0.485 0.313 -0.000) 0.577 10.335 ( 0.054 8.315 0.000) 8.315 10.517 ( 1.563 -9.560 -0.000) 9.687 10.710 ( 2.656 2.080 -0.000) 3.373 11.097 ( -4.227 0.994 0.000) 4.342 11.638 ( 2.933 1.491 -0.000) 3.290 ======================= Grid point 9 (6/126) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 0.609 21.894 -1.255) 21.939 1.215 ( -2.389 19.788 15.244) 25.093 1.673 ( 1.761 26.101 16.687) 31.030 2.381 ( 0.559 -2.916 0.945) 3.116 2.574 ( 0.723 1.118 -0.837) 1.572 2.745 ( -1.955 -1.243 -2.442) 3.366 3.323 ( -1.923 -4.212 -5.437) 7.141 3.447 ( 3.885 -0.896 -1.788) 4.369 3.901 ( -1.838 0.599 -3.474) 3.975 4.221 ( 0.406 -0.120 4.824) 4.842 5.358 ( 0.227 -7.033 -0.431) 7.050 5.856 ( -0.423 -2.307 -1.227) 2.647 6.071 ( 1.554 1.005 -5.924) 6.206 6.250 ( -1.448 5.253 -1.117) 5.563 6.491 ( -0.022 -6.262 3.518) 7.182 9.457 ( -0.205 -5.321 8.285) 9.849 9.947 ( -0.339 0.789 -1.611) 1.825 10.322 ( 1.430 3.663 0.223) 3.938 10.957 ( -1.319 -4.916 2.697) 5.760 11.049 ( 0.499 -2.926 2.868) 4.128 11.663 ( 0.043 1.944 -3.033) 3.603 ======================= Grid point 10 (7/126) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( -4.090 16.466 6.871) 18.304 1.535 ( 8.512 16.886 -6.593) 20.027 2.181 ( 4.308 2.318 7.500) 8.955 2.314 ( 0.634 2.932 3.348) 4.495 2.510 ( -1.762 -4.470 2.254) 5.307 2.704 ( -7.106 4.161 -1.129) 8.312 3.197 ( -5.913 -2.887 -2.969) 7.219 3.438 ( -4.145 -0.511 -1.057) 4.308 3.889 ( 2.579 -0.739 -0.052) 2.684 4.309 ( 4.823 4.988 3.185) 7.635 5.253 ( 3.965 -5.913 -4.053) 8.192 5.781 ( -1.633 -2.353 -0.667) 2.941 6.104 ( -0.468 1.022 -3.236) 3.426 6.309 ( 0.822 0.271 1.801) 1.998 6.390 ( 0.631 -3.604 0.640) 3.714 9.375 ( -0.833 -1.221 3.462) 3.764 10.008 ( 4.488 0.798 -1.538) 4.811 10.431 ( 0.593 4.463 0.649) 4.549 10.778 ( -1.111 -7.735 1.506) 7.958 11.091 ( 4.231 1.245 0.446) 4.433 11.632 ( -5.058 0.801 -0.256) 5.127 ======================= Grid point 11 (8/126) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( -3.251 3.946 3.597) 6.251 1.934 ( 5.560 6.545 -6.289) 10.644 2.133 ( -2.854 -0.120 1.274) 3.128 2.266 ( -6.485 -7.215 1.351) 9.795 2.448 ( -4.110 5.388 2.967) 7.398 2.624 ( -7.750 3.476 -1.726) 8.667 2.917 ( -10.831 -4.492 4.825) 12.680 3.315 ( -4.588 -2.126 -4.718) 6.916 3.973 ( 5.056 0.218 2.325) 5.569 4.620 ( 9.633 9.618 3.975) 14.181 5.292 ( 9.227 -4.552 -6.440) 12.138 5.695 ( -1.369 -3.746 0.772) 4.063 6.111 ( -2.718 3.286 -1.874) 4.658 6.221 ( -2.184 -5.383 0.342) 5.820 6.433 ( 3.617 1.316 1.743) 4.225 9.371 ( 0.015 1.119 0.940) 1.461 10.150 ( 7.412 1.128 -1.208) 7.594 10.487 ( -0.478 -0.988 1.604) 1.944 10.669 ( -0.218 -0.006 0.304) 0.374 11.233 ( 3.904 3.041 -3.236) 5.913 11.532 ( -4.246 0.145 1.655) 4.559 ======================= Grid point 12 (9/126) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -0.109 -0.865 3.587) 3.691 1.862 ( -8.514 -5.440 0.335) 10.109 2.051 ( -4.335 0.465 0.725) 4.419 2.149 ( -3.425 6.674 -1.024) 7.571 2.439 ( -7.263 3.286 -2.263) 8.287 2.521 ( -7.295 4.602 7.773) 11.611 2.828 ( 1.226 2.632 -2.728) 3.984 3.181 ( -2.291 -2.685 -6.948) 7.793 4.059 ( 3.904 -1.446 3.652) 5.538 4.978 ( 8.113 4.744 3.746) 10.117 5.380 ( 8.624 -5.878 -6.010) 12.043 5.568 ( -0.737 -5.087 1.450) 5.341 6.049 ( -3.650 -2.820 -1.157) 4.755 6.160 ( -3.115 5.405 0.118) 6.239 6.522 ( 3.113 -0.172 1.440) 3.434 9.396 ( -0.397 1.319 0.006) 1.378 10.281 ( 4.993 -5.924 0.311) 7.754 10.441 ( 2.304 1.563 0.812) 2.900 10.736 ( -0.743 4.990 -1.062) 5.156 11.239 ( -7.480 1.179 -2.804) 8.075 11.554 ( 4.927 -0.112 0.409) 4.945 ======================= Grid point 13 (10/126) ======================= q-point: ( 0.21 -0.01 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 2.398 0.676 2.656) 3.642 1.856 ( 5.836 7.717 -2.013) 9.883 2.022 ( -3.248 2.548 2.273) 4.713 2.139 ( -8.474 5.896 0.971) 10.369 2.379 ( -1.560 5.995 5.200) 8.088 2.630 ( -3.664 7.811 -0.121) 8.629 2.782 ( -2.186 -1.447 -3.110) 4.068 3.204 ( 2.279 3.118 -6.654) 7.694 4.058 ( 1.710 -4.007 3.647) 5.681 4.964 ( -5.608 -8.050 3.852) 10.540 5.385 ( 7.628 -9.945 -6.280) 14.019 5.585 ( 4.231 2.004 1.676) 4.973 5.978 ( -1.015 1.322 0.221) 1.681 6.213 ( -2.115 4.827 -1.040) 5.372 6.532 ( 0.596 -2.465 1.137) 2.779 9.401 ( -1.203 0.747 -0.110) 1.420 10.170 ( 1.508 -7.782 1.989) 8.173 10.597 ( 5.160 1.799 -1.694) 5.721 10.767 ( -5.038 2.749 -1.925) 6.053 11.101 ( -4.598 -0.321 0.539) 4.641 11.606 ( 1.004 -1.036 -1.017) 1.766 ======================= Grid point 14 (11/126) ======================= q-point: ( 0.21 -0.01 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( -1.058 2.590 1.135) 3.019 1.865 ( -7.066 -2.039 -0.212) 7.358 2.137 ( 2.073 1.538 0.973) 2.758 2.179 ( -3.717 4.002 -2.963) 6.214 2.480 ( 0.046 3.803 0.570) 3.845 2.649 ( 2.082 10.020 5.337) 11.542 2.960 ( 1.429 12.013 0.326) 12.102 3.282 ( 0.092 1.287 -3.616) 3.839 3.997 ( 0.969 -3.660 1.920) 4.245 4.601 ( -9.897 -9.455 3.494) 14.126 5.292 ( 4.736 -10.116 -4.891) 12.193 5.693 ( 2.502 1.562 -0.547) 3.000 6.035 ( 1.349 1.962 0.652) 2.469 6.280 ( 1.686 2.575 -1.701) 3.517 6.466 ( -1.218 -2.869 1.253) 3.359 9.381 ( -1.262 0.157 0.733) 1.468 10.066 ( 1.717 -5.774 1.369) 6.178 10.572 ( -6.135 -2.357 -2.196) 6.929 10.751 ( 1.897 0.260 -1.265) 2.295 11.063 ( 1.201 -1.391 2.616) 3.197 11.600 ( -1.826 2.587 -0.943) 3.304 ======================= Grid point 15 (12/126) ======================= q-point: ( 0.21 -0.01 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -16.832 -4.675 -4.352) 18.003 1.564 ( -17.334 -0.343 4.744) 17.975 2.103 ( -4.826 -3.487 7.174) 9.323 2.259 ( 6.186 2.012 0.744) 6.547 2.541 ( -3.893 1.764 4.980) 6.562 2.802 ( -1.950 3.171 -1.756) 4.116 3.228 ( 3.798 6.488 -0.055) 7.518 3.313 ( 0.263 4.097 -3.101) 5.145 3.959 ( 0.413 -2.488 -0.391) 2.552 4.289 ( -4.895 -4.525 2.899) 7.269 5.244 ( 5.867 -3.847 -2.853) 7.574 5.777 ( 2.745 1.876 -1.141) 3.515 6.070 ( -0.247 0.607 -3.047) 3.116 6.353 ( -0.368 -0.442 0.169) 0.599 6.398 ( 2.449 -1.773 1.410) 3.336 9.382 ( 1.111 0.678 3.271) 3.520 9.996 ( 0.714 -3.823 0.032) 3.889 10.408 ( -6.058 -0.516 -1.083) 6.176 10.827 ( 6.857 -0.644 0.261) 6.892 11.050 ( 0.748 -2.119 3.272) 3.970 11.644 ( -1.563 4.297 -1.278) 4.748 ======================= Grid point 17 (13/126) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -14.182 9.631 12.770) 21.376 0.808 ( -10.361 16.110 10.482) 21.835 1.457 ( -22.651 21.670 21.394) 37.952 2.401 ( 0.125 -1.142 -0.386) 1.211 2.518 ( -2.263 2.935 -0.574) 3.751 2.794 ( 4.377 -3.841 -3.412) 6.750 3.373 ( 5.486 -2.351 -4.886) 7.713 3.446 ( -0.665 -3.720 -3.194) 4.948 3.898 ( -0.674 1.929 -5.555) 5.919 4.235 ( 0.068 -0.310 6.304) 6.312 5.446 ( 3.207 -3.403 1.159) 4.818 5.857 ( 2.528 -1.778 -1.251) 3.334 6.066 ( -2.319 -0.106 -6.667) 7.060 6.180 ( -3.961 5.923 -2.573) 7.576 6.582 ( 3.704 -3.693 3.533) 6.312 9.531 ( 6.753 -6.567 11.878) 15.160 9.961 ( -1.586 2.331 -1.727) 3.307 10.281 ( -1.777 -0.095 0.284) 1.802 11.017 ( -0.546 1.974 5.703) 6.060 11.093 ( 2.882 -3.205 0.326) 4.323 11.600 ( -0.445 0.212 -3.648) 3.681 ======================= Grid point 18 (14/126) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 0.142 5.912 -3.386) 6.814 1.999 ( -2.580 7.299 8.290) 11.342 2.166 ( 1.565 -2.706 0.722) 3.208 2.392 ( 3.303 1.019 3.269) 4.758 2.721 ( 1.256 2.375 3.110) 4.110 2.778 ( -4.909 2.484 0.068) 5.502 3.118 ( -0.040 -2.601 -7.281) 7.732 3.438 ( 2.340 1.339 -0.011) 2.696 3.872 ( -1.554 -0.645 -0.243) 1.700 4.452 ( 0.629 7.263 4.758) 8.705 4.944 ( -0.285 -8.366 -5.212) 9.861 5.746 ( 0.316 -1.405 0.262) 1.464 6.062 ( 0.609 1.004 -1.493) 1.899 6.310 ( -0.290 -2.653 0.737) 2.769 6.385 ( -0.642 1.179 0.175) 1.354 9.415 ( -0.102 -0.809 1.623) 1.817 9.941 ( 0.137 -0.004 -0.514) 0.532 10.505 ( 0.514 3.079 -0.205) 3.128 10.695 ( -0.734 -3.928 0.892) 4.094 11.066 ( 0.381 -0.332 1.082) 1.194 11.689 ( -0.100 0.594 -0.606) 0.854 ======================= Grid point 19 (15/126) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 1.958 -6.070 -1.059) 6.466 2.043 ( -2.992 3.941 0.155) 4.951 2.179 ( -1.043 -2.580 -2.350) 3.642 2.323 ( -6.386 0.138 0.376) 6.399 2.661 ( -6.471 -1.284 -3.583) 7.507 2.804 ( -0.658 4.735 4.708) 6.710 3.051 ( -3.309 -0.879 -0.186) 3.428 3.333 ( -6.792 -3.596 -0.599) 7.709 3.903 ( 4.532 -0.956 2.547) 5.285 4.605 ( 6.769 -1.716 -3.970) 8.033 4.962 ( 6.206 4.431 -0.200) 7.628 5.688 ( -1.930 -2.596 3.127) 4.499 6.067 ( 1.018 -2.726 -0.698) 2.992 6.297 ( -2.224 3.962 -0.206) 4.548 6.410 ( 2.363 -0.372 0.895) 2.554 9.424 ( -0.988 2.512 -0.523) 2.750 10.000 ( 5.350 -0.064 -0.648) 5.390 10.472 ( -0.878 -4.517 1.592) 4.869 10.730 ( 0.528 5.753 -1.155) 5.892 11.139 ( 3.623 3.191 -3.076) 5.724 11.642 ( -4.089 -0.672 -0.026) 4.144 ======================= Grid point 20 (16/126) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 3.984 -4.901 -1.749) 6.554 1.804 ( -7.225 -9.591 -8.383) 14.644 2.182 ( -0.995 5.348 -0.174) 5.443 2.291 ( -1.732 2.006 -0.046) 2.651 2.510 ( -5.382 -0.266 -3.953) 6.683 2.865 ( -2.182 2.945 0.522) 3.702 2.979 ( -5.149 1.906 8.392) 10.028 3.182 ( -4.614 2.866 -1.511) 5.639 3.955 ( 5.445 -4.477 2.972) 7.650 4.679 ( 9.964 -7.359 -8.874) 15.238 5.204 ( 3.893 4.972 2.746) 6.886 5.580 ( -2.499 -2.140 4.901) 5.903 6.012 ( -0.020 -2.357 0.233) 2.369 6.348 ( -3.024 5.208 -0.383) 6.034 6.451 ( 3.185 -1.897 0.629) 3.761 9.454 ( -2.185 3.229 -1.478) 4.170 10.098 ( 4.979 -3.398 0.967) 6.105 10.384 ( 1.760 -2.248 -0.299) 2.871 10.854 ( -1.576 6.162 -1.674) 6.577 11.268 ( -0.252 2.676 -5.714) 6.314 11.541 ( -2.312 -0.398 0.531) 2.405 ======================= Grid point 21 (17/126) ======================= q-point: (-0.58 -0.02 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 4.162 -3.717 -1.808) 5.866 1.750 ( 8.090 5.467 -9.196) 13.413 2.204 ( -3.211 1.292 2.837) 4.475 2.323 ( -1.490 3.682 -1.291) 4.177 2.540 ( 2.240 6.704 -3.149) 7.738 2.790 ( -6.957 -0.559 -1.986) 7.257 2.946 ( -1.802 3.557 8.160) 9.082 3.259 ( -1.363 7.914 -0.689) 8.060 3.935 ( 4.270 -6.883 2.733) 8.548 4.698 ( 8.405 -9.422 -8.762) 15.369 5.171 ( -6.443 -4.077 2.993) 8.191 5.610 ( 3.459 2.556 5.161) 6.718 6.000 ( 0.681 0.390 0.975) 1.252 6.358 ( -4.435 3.149 -0.807) 5.499 6.444 ( 2.080 -3.707 -0.114) 4.252 9.459 ( -3.153 2.522 -1.859) 4.445 10.038 ( 1.591 -6.507 2.583) 7.179 10.467 ( 5.367 0.447 -1.764) 5.667 10.863 ( -5.881 1.464 -3.002) 6.763 11.192 ( -5.245 -1.282 -2.119) 5.800 11.579 ( 1.226 2.917 -1.342) 3.437 ======================= Grid point 22 (18/126) ======================= q-point: (-0.58 -0.02 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 5.811 -1.992 -0.961) 6.217 2.020 ( 1.073 5.502 -4.058) 6.921 2.168 ( -0.484 -0.654 2.529) 2.657 2.386 ( -4.083 5.633 -0.634) 6.986 2.626 ( -2.504 4.166 4.386) 6.547 2.812 ( 3.800 4.269 -3.880) 6.908 3.017 ( 1.599 3.054 -0.379) 3.468 3.378 ( -1.088 5.754 0.823) 5.914 3.887 ( 3.213 -4.523 1.658) 5.791 4.624 ( 0.117 -7.165 -3.649) 8.042 4.940 ( -3.020 -5.422 -0.001) 6.207 5.706 ( 1.574 1.209 3.170) 3.740 6.039 ( 2.027 0.194 1.360) 2.448 6.315 ( -3.630 1.460 -1.398) 4.155 6.412 ( 1.342 -2.530 -0.345) 2.885 9.430 ( -2.680 0.872 -1.015) 2.995 9.961 ( 1.450 -3.763 1.586) 4.333 10.538 ( 2.325 -1.835 -0.780) 3.063 10.729 ( -5.472 -0.740 -2.735) 6.162 11.087 ( -2.068 -1.108 0.536) 2.406 11.659 ( 0.170 3.104 -1.155) 3.317 ======================= Grid point 24 (19/126) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( -12.495 5.774 -2.281) 13.952 1.684 ( -13.234 -7.283 12.057) 19.328 2.241 ( 2.146 0.100 -0.185) 2.156 2.403 ( -3.426 -1.389 3.360) 4.996 2.571 ( -2.258 -3.468 4.991) 6.483 2.709 ( 1.023 -0.290 1.759) 2.056 3.113 ( 1.055 -2.038 -5.749) 6.190 3.409 ( 0.162 -4.411 -2.078) 4.879 3.870 ( -1.653 3.272 -2.169) 4.260 4.400 ( -5.125 5.206 6.525) 9.795 5.169 ( 8.821 2.875 -4.302) 10.227 5.747 ( -0.199 -2.202 -3.278) 3.954 6.043 ( -1.291 0.159 -2.867) 3.148 6.339 ( -2.079 1.438 1.360) 2.870 6.405 ( 4.831 -0.145 0.833) 4.905 9.449 ( 3.778 -1.783 4.131) 5.875 9.971 ( -1.249 4.292 -2.290) 5.023 10.445 ( -4.723 0.655 0.770) 4.830 10.820 ( 8.438 -0.738 2.975) 8.977 11.113 ( 1.409 2.419 2.104) 3.502 11.630 ( -1.246 -3.476 0.185) 3.697 ======================= Grid point 25 (20/126) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -11.339 7.582 1.907) 13.773 1.416 ( -3.887 9.482 10.881) 14.947 2.238 ( -3.853 0.471 4.084) 5.634 2.314 ( 2.105 -3.961 -1.249) 4.656 2.499 ( 2.772 -1.040 0.379) 2.984 2.794 ( 0.017 3.006 7.173) 7.777 3.130 ( 4.133 -0.852 -5.835) 7.201 3.294 ( 0.847 -6.705 -1.354) 6.892 3.918 ( -2.623 4.647 -3.539) 6.403 4.400 ( -5.132 4.360 6.651) 9.465 5.319 ( 2.169 -1.542 -2.208) 3.458 5.693 ( 1.597 -2.075 -5.765) 6.331 6.012 ( -1.249 -0.043 -2.556) 2.845 6.350 ( -2.662 3.732 0.922) 4.676 6.467 ( 3.445 -3.108 0.228) 4.646 9.471 ( 3.609 -3.593 4.468) 6.775 10.042 ( -2.577 4.696 -1.814) 5.656 10.347 ( -3.884 0.322 0.316) 3.910 10.926 ( 5.067 -4.402 2.283) 7.090 11.185 ( 0.532 1.091 5.081) 5.224 11.550 ( 0.578 -1.539 0.192) 1.655 ======================= Grid point 26 (21/126) ======================= q-point: ( 0.42 -0.02 -0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( -5.280 13.061 -2.140) 14.250 1.754 ( 6.190 14.245 12.193) 19.746 2.190 ( -0.182 0.203 1.359) 1.386 2.294 ( 3.134 -3.033 3.678) 5.705 2.617 ( 4.940 2.409 1.419) 5.677 2.798 ( -3.416 2.460 2.280) 4.787 3.176 ( -0.306 -2.645 -5.776) 6.360 3.277 ( 7.460 0.487 -0.628) 7.502 3.927 ( -3.247 1.861 -3.151) 4.892 4.378 ( -4.669 4.468 6.616) 9.249 5.182 ( -3.512 -8.390 -3.457) 9.730 5.733 ( 3.079 -0.828 -3.759) 4.929 6.020 ( -0.390 2.385 -1.821) 3.026 6.360 ( -0.734 0.424 0.354) 0.919 6.416 ( -0.897 -3.276 0.488) 3.432 9.451 ( 1.692 -3.626 3.582) 5.370 9.995 ( -4.849 0.082 -0.203) 4.854 10.388 ( 0.699 5.496 -0.846) 5.604 10.842 ( 0.113 -7.645 1.489) 7.789 11.128 ( -2.657 -2.619 4.943) 6.193 11.622 ( 3.707 1.830 -0.864) 4.223 ======================= Grid point 27 (22/126) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -0.368 -13.723 0.124) 13.729 1.806 ( 2.693 -11.785 -13.068) 17.802 2.207 ( -2.356 -2.922 -1.699) 4.121 2.369 ( -3.795 0.309 -6.341) 7.396 2.632 ( 3.081 -4.692 -6.620) 8.680 2.738 ( 1.682 -2.361 4.093) 5.015 3.152 ( 1.724 1.072 6.695) 6.996 3.404 ( -4.361 -1.272 2.718) 5.294 3.866 ( 2.346 -1.541 3.094) 4.178 4.339 ( -0.697 -3.069 -6.288) 7.031 5.143 ( 0.293 10.579 3.333) 11.095 5.771 ( -0.277 1.109 3.131) 3.333 6.025 ( -0.998 -2.016 2.479) 3.348 6.335 ( 1.013 -3.740 0.144) 3.878 6.409 ( 0.161 6.089 -1.619) 6.303 9.471 ( 0.004 4.748 -4.424) 6.490 9.933 ( 0.760 -0.816 1.446) 1.826 10.417 ( -1.816 -4.820 -0.180) 5.154 10.836 ( 0.705 9.027 -2.402) 9.368 11.092 ( 0.501 1.984 -3.841) 4.352 11.666 ( -0.236 -1.748 0.848) 1.957 ======================= Grid point 28 (23/126) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 6.979 -9.909 -7.907) 14.471 1.440 ( -5.733 -16.209 -16.486) 23.820 2.099 ( 8.842 -8.779 -9.746) 15.819 2.371 ( -2.716 2.434 0.498) 3.681 2.548 ( -1.369 -2.742 -1.017) 3.229 2.742 ( 3.416 -2.683 -1.276) 4.527 3.203 ( -1.911 1.520 8.655) 8.993 3.316 ( -2.209 2.748 2.236) 4.175 3.861 ( 2.952 -4.320 5.679) 7.722 4.337 ( 1.414 -0.029 -6.260) 6.417 5.346 ( -0.734 7.751 0.252) 7.790 5.757 ( -3.926 1.451 6.067) 7.371 5.980 ( 1.539 -1.454 2.632) 3.378 6.284 ( 3.450 -5.666 0.295) 6.641 6.522 ( -1.780 5.506 -0.876) 5.853 9.552 ( -3.957 6.292 -5.479) 9.234 9.975 ( 3.988 -1.994 1.529) 4.713 10.305 ( 0.023 -2.220 -0.600) 2.300 11.002 ( -2.460 7.630 -2.669) 8.449 11.172 ( 1.745 1.285 -7.333) 7.646 11.582 ( -2.234 -1.937 1.133) 3.166 ======================= Grid point 29 (24/126) ======================= q-point: (-0.37 -0.03 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 9.479 -7.691 -7.959) 14.572 1.390 ( 15.103 5.943 -16.386) 23.064 2.146 ( 11.992 -8.664 -10.378) 18.071 2.369 ( -0.960 2.174 0.360) 2.404 2.548 ( 0.871 2.652 0.764) 2.894 2.714 ( 0.449 -3.558 -2.636) 4.451 3.155 ( -3.539 1.793 7.125) 8.155 3.397 ( 1.375 2.594 4.360) 5.256 3.829 ( 2.513 -3.344 5.094) 6.592 4.343 ( 0.642 -1.518 -6.099) 6.317 5.343 ( -8.142 0.882 0.601) 8.211 5.746 ( -0.649 2.998 5.759) 6.525 6.018 ( 1.576 -0.046 3.057) 3.439 6.259 ( 5.126 -4.145 -0.158) 6.594 6.520 ( -5.672 1.818 -0.952) 6.031 9.554 ( -6.422 4.142 -6.051) 9.747 9.945 ( 1.270 -4.145 2.602) 5.057 10.352 ( 4.031 0.049 -0.880) 4.126 10.995 ( -8.362 2.394 -3.517) 9.382 11.147 ( -1.636 -1.765 -6.005) 6.469 11.595 ( 2.140 2.208 0.519) 3.119 ======================= Grid point 31 (25/126) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 4.959 3.468 3.718) 7.102 1.976 ( 6.226 -4.298 -6.728) 10.124 2.150 ( -0.277 -0.597 -0.883) 1.102 2.304 ( 2.690 -4.634 -2.624) 5.966 2.618 ( -1.153 -7.374 -0.712) 7.498 2.839 ( 1.038 -0.595 -1.797) 2.159 3.088 ( -4.913 -3.164 4.827) 7.580 3.330 ( 3.309 -7.197 -0.024) 7.921 3.933 ( -1.176 3.990 0.481) 4.187 4.513 ( 8.113 6.478 -5.032) 11.537 5.016 ( -7.637 6.517 5.166) 11.291 5.722 ( -0.388 -1.889 0.468) 1.985 6.059 ( 0.770 0.135 -0.062) 0.784 6.298 ( -2.452 -1.481 0.348) 2.886 6.420 ( 0.557 2.564 0.103) 2.626 9.408 ( -0.513 -0.594 -1.180) 1.417 9.985 ( -0.898 4.266 -0.814) 4.435 10.504 ( 5.222 0.412 1.743) 5.521 10.717 ( -4.103 1.297 -0.108) 4.305 11.083 ( -1.416 1.938 -2.833) 3.713 11.651 ( 0.972 -3.509 0.936) 3.760 ======================= Grid point 32 (26/126) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( -6.010 3.039 -2.608) 7.222 1.899 ( -4.924 -5.864 6.017) 9.738 2.155 ( 0.884 -2.755 -3.118) 4.253 2.249 ( 5.881 -6.105 0.619) 8.500 2.537 ( 4.124 -5.634 -0.164) 6.984 2.697 ( -0.429 -5.234 2.142) 5.671 2.928 ( -0.547 -5.864 -4.181) 7.222 3.221 ( 2.029 -8.826 3.015) 9.545 4.004 ( -2.424 6.383 -1.797) 7.061 4.807 ( 0.329 10.499 1.898) 10.674 5.092 ( -0.885 9.114 0.903) 9.202 5.670 ( -1.728 -2.278 -2.301) 3.670 6.025 ( -1.964 -1.334 -1.621) 2.875 6.268 ( 3.671 -3.171 1.638) 5.120 6.478 ( -1.008 3.715 0.137) 3.852 9.411 ( 1.585 -0.900 0.763) 1.977 10.070 ( -1.559 6.662 -2.560) 7.305 10.562 ( -3.071 0.500 2.026) 3.713 10.742 ( 5.246 0.103 3.357) 6.229 11.119 ( 1.590 1.382 -2.179) 3.031 11.593 ( -0.028 -2.516 1.567) 2.964 ======================= Grid point 33 (27/126) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -4.679 3.967 -3.678) 7.152 1.729 ( -0.487 3.403 4.597) 5.740 2.142 ( 2.870 -4.467 -1.609) 5.548 2.250 ( 3.579 -4.656 2.778) 6.497 2.429 ( 2.148 -3.694 3.270) 5.381 2.758 ( 7.258 -3.202 2.129) 8.213 2.875 ( 4.913 -3.811 -8.388) 10.441 3.096 ( 3.433 -6.741 3.915) 8.517 4.057 ( -4.301 4.790 -2.387) 6.866 4.894 ( -10.390 9.301 7.795) 15.976 5.258 ( -0.991 3.758 -3.742) 5.395 5.567 ( -1.485 -1.178 -3.596) 4.065 6.001 ( 1.004 0.659 -0.170) 1.213 6.270 ( 4.336 -5.292 0.498) 6.860 6.512 ( -2.604 2.676 -0.321) 3.748 9.418 ( 1.413 -1.587 1.002) 2.349 10.175 ( -2.792 6.668 -2.242) 7.568 10.454 ( -4.916 -0.458 1.334) 5.114 10.809 ( 3.210 -3.937 2.085) 5.490 11.200 ( 5.085 -0.560 2.457) 5.675 11.549 ( -2.076 0.025 0.556) 2.149 ======================= Grid point 34 (28/126) ======================= q-point: ( 0.63 -0.03 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( -2.597 5.816 -2.878) 6.990 1.973 ( 4.633 2.267 5.340) 7.424 2.101 ( 4.901 1.546 0.957) 5.228 2.216 ( 4.037 -4.508 -2.152) 6.423 2.527 ( 6.967 0.888 4.435) 8.307 2.750 ( 4.211 -8.414 -3.100) 9.906 2.945 ( 6.588 0.489 -4.593) 8.046 3.175 ( 8.151 1.347 3.515) 8.978 4.013 ( -5.866 1.260 -2.183) 6.384 4.792 ( -11.146 1.998 3.058) 11.729 5.119 ( -8.886 -1.955 0.275) 9.103 5.642 ( 2.546 3.549 -2.232) 4.905 6.071 ( 0.879 2.802 1.134) 3.148 6.237 ( 3.566 -4.621 -0.344) 5.847 6.474 ( -3.731 0.279 -1.043) 3.884 9.406 ( 0.761 -1.544 0.275) 1.743 10.131 ( -7.267 0.146 1.408) 7.404 10.462 ( 0.041 5.015 -2.615) 5.656 10.735 ( 0.240 -5.335 0.561) 5.370 11.209 ( -2.017 -2.720 4.941) 5.990 11.557 ( 3.035 0.759 -1.268) 3.376 ======================= Grid point 35 (29/126) ======================= q-point: (-0.37 -0.03 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( -3.527 -4.633 3.887) 7.001 1.906 ( 5.422 -8.911 -6.852) 12.480 2.190 ( -0.332 1.089 -0.700) 1.337 2.393 ( 4.087 4.191 0.220) 5.858 2.641 ( 4.980 -3.687 -6.676) 9.108 2.714 ( 4.252 -2.284 0.981) 4.925 3.086 ( 3.170 1.877 4.653) 5.935 3.390 ( 6.840 1.881 0.833) 7.143 3.899 ( -4.177 -1.091 -0.453) 4.341 4.534 ( -7.132 -7.073 -5.280) 11.348 5.003 ( -5.866 6.886 6.067) 10.892 5.735 ( 1.305 1.644 -0.061) 2.100 6.078 ( -0.511 -1.683 2.744) 3.259 6.287 ( 1.858 3.219 -1.539) 4.022 6.400 ( -2.109 -1.235 -0.924) 2.612 9.405 ( 0.707 0.618 -1.648) 1.896 9.992 ( -4.713 -0.762 1.631) 5.045 10.519 ( -0.656 -1.425 -1.246) 2.004 10.688 ( -0.015 3.158 -1.464) 3.481 11.102 ( -3.113 -0.508 1.070) 3.331 11.646 ( 3.874 -0.326 -0.296) 3.899 ======================= Grid point 36 (30/126) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( -0.971 -15.190 -13.753) 20.514 0.808 ( 1.889 -19.804 -20.678) 28.694 1.114 ( -0.919 -27.720 -26.151) 38.119 2.410 ( -0.566 0.340 0.154) 0.678 2.482 ( 0.501 -5.403 1.447) 5.616 2.840 ( 0.087 5.075 4.076) 6.510 3.417 ( 1.728 4.335 5.443) 7.170 3.461 ( -2.135 0.434 3.906) 4.472 3.883 ( 0.416 -0.715 6.839) 6.888 4.239 ( -0.070 1.340 -7.527) 7.646 5.481 ( -0.061 4.886 -1.993) 5.277 5.893 ( 0.662 1.408 0.600) 1.667 6.034 ( -1.770 -4.262 7.385) 8.708 6.124 ( 1.210 -5.923 3.995) 7.246 6.625 ( -0.002 7.102 -4.429) 8.370 9.635 ( 0.062 14.016 -14.393) 20.090 9.929 ( 0.395 -0.851 2.019) 2.227 10.281 ( -0.905 0.466 -1.691) 1.974 10.985 ( 0.574 -0.094 -6.116) 6.143 11.124 ( -0.020 0.596 0.258) 0.650 11.599 ( -0.127 -4.835 5.505) 7.328 ======================= Grid point 38 (31/126) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 20.507 4.982 -1.936) 21.192 1.185 ( 19.622 5.046 -5.399) 20.967 1.866 ( 17.634 14.839 -14.551) 27.255 2.365 ( -2.917 -0.758 -0.818) 3.122 2.536 ( -1.940 -3.073 -0.178) 3.638 2.750 ( 1.240 -1.572 1.426) 2.458 3.326 ( -3.478 -6.874 0.419) 7.715 3.343 ( -4.354 -0.371 4.927) 6.586 3.942 ( 1.909 1.615 2.794) 3.750 4.236 ( 0.843 2.056 -4.186) 4.739 5.356 ( -5.214 0.161 0.683) 5.261 5.823 ( -1.872 -3.008 1.397) 3.808 6.065 ( 0.128 0.655 5.733) 5.772 6.289 ( 4.566 2.172 0.112) 5.057 6.492 ( -5.036 -0.427 -2.092) 5.470 9.429 ( -3.567 -2.396 -6.720) 7.976 9.996 ( 0.871 3.610 0.682) 3.776 10.311 ( 3.261 0.793 0.854) 3.463 10.970 ( -6.602 -1.495 -0.639) 6.799 11.057 ( 0.052 2.090 -4.829) 5.262 11.615 ( 1.217 -3.804 2.005) 4.469 ======================= Grid point 39 (32/126) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 15.273 -0.859 -5.563) 16.278 1.745 ( 10.626 11.049 9.829) 18.210 2.154 ( -1.765 0.564 -2.083) 2.787 2.218 ( -6.179 -1.914 0.861) 6.526 2.476 ( 1.413 -3.798 -4.049) 5.729 2.689 ( -0.794 -8.035 -4.438) 9.214 3.034 ( -6.370 -10.986 -2.661) 12.975 3.283 ( -0.491 0.028 3.348) 3.384 3.998 ( 0.930 1.702 -0.602) 2.031 4.423 ( 7.385 8.410 -3.348) 11.682 5.352 ( -1.429 6.355 3.311) 7.307 5.732 ( -1.604 -2.405 2.327) 3.711 6.055 ( -0.849 -1.140 1.657) 2.183 6.345 ( -3.276 -1.820 0.982) 3.874 6.432 ( 1.522 1.808 -1.908) 3.037 9.369 ( -0.065 -0.462 -2.193) 2.242 10.090 ( -0.364 5.180 -0.816) 5.257 10.436 ( 6.045 2.165 2.132) 6.766 10.817 ( -3.888 -2.053 -0.082) 4.398 11.104 ( -2.014 2.853 -2.794) 4.472 11.557 ( 1.933 -3.362 0.404) 3.899 ======================= Grid point 40 (33/126) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 2.374 -2.317 -4.413) 5.521 1.891 ( 1.681 -0.177 -0.994) 1.961 2.029 ( -6.445 -8.362 3.451) 11.107 2.095 ( -3.153 -2.618 -1.541) 4.378 2.376 ( -0.736 -8.562 -4.881) 9.883 2.545 ( 3.877 -1.089 1.709) 4.374 2.760 ( -0.584 -4.682 -0.415) 4.737 3.251 ( -2.066 -2.159 6.805) 7.432 4.069 ( 0.649 3.198 -3.535) 4.811 4.807 ( 9.210 10.586 -5.013) 14.900 5.501 ( -2.595 9.976 5.210) 11.550 5.645 ( -1.821 -3.333 1.468) 4.072 5.979 ( -1.429 -3.400 -0.851) 3.785 6.210 ( -1.897 -4.197 1.560) 4.863 6.522 ( 1.538 2.545 -1.650) 3.401 9.380 ( 0.873 0.051 -0.415) 0.968 10.197 ( -1.070 7.182 -1.862) 7.497 10.615 ( 6.553 1.044 3.460) 7.483 10.698 ( -1.989 -4.304 -0.134) 4.743 11.084 ( -2.364 0.664 -1.481) 2.868 11.592 ( 2.357 1.563 0.765) 2.930 ======================= Grid point 41 (34/126) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( -1.813 0.425 -7.378) 7.609 1.761 ( 0.907 -1.084 -1.748) 2.248 1.973 ( 2.667 -1.348 -1.036) 3.163 2.029 ( 6.304 -4.475 -0.092) 7.731 2.331 ( 3.175 0.538 -1.680) 3.632 2.436 ( 1.596 -7.888 -4.980) 9.464 2.849 ( 0.299 1.453 6.751) 6.912 3.162 ( -0.535 -0.377 9.651) 9.673 4.114 ( -1.468 1.439 -4.384) 4.842 5.078 ( -0.716 1.659 -6.061) 6.324 5.497 ( -3.253 1.454 2.655) 4.443 5.616 ( -5.207 5.391 3.694) 8.356 5.952 ( 4.965 -1.644 0.843) 5.297 6.122 ( 0.729 -3.057 0.059) 3.143 6.565 ( -1.050 0.759 -1.588) 2.049 9.389 ( 0.282 -0.428 -0.021) 0.513 10.339 ( -1.422 8.960 -1.719) 9.233 10.507 ( -2.974 -6.833 -0.275) 7.457 10.718 ( 1.230 -1.857 2.585) 3.412 11.102 ( 4.557 -0.179 0.432) 4.580 11.635 ( -2.248 1.042 0.740) 2.586 ======================= Grid point 43 (35/126) ======================= q-point: (-0.16 -0.04 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( -0.135 -1.991 -4.881) 5.273 1.954 ( 5.923 0.774 -1.229) 6.099 2.051 ( 3.198 0.442 3.832) 5.011 2.125 ( 6.667 7.024 -0.870) 9.723 2.348 ( 5.366 -3.245 -2.920) 6.918 2.507 ( 4.204 0.526 -0.331) 4.249 2.770 ( 2.054 -1.282 -1.044) 2.636 3.246 ( 2.657 3.005 7.077) 8.135 4.064 ( -3.723 -0.817 -3.594) 5.239 4.822 ( -10.038 -9.755 -5.199) 14.931 5.477 ( -8.584 3.110 6.201) 11.036 5.657 ( 2.263 2.664 0.169) 3.500 6.029 ( 5.204 -2.656 0.992) 5.926 6.170 ( 2.596 4.993 0.377) 5.641 6.509 ( -3.491 -1.338 -1.906) 4.196 9.375 ( -0.357 -0.725 -0.515) 0.958 10.292 ( -5.768 -3.846 0.364) 6.943 10.484 ( -0.711 3.623 -1.054) 3.840 10.668 ( -0.165 -0.542 0.267) 0.626 11.205 ( 5.661 -2.103 2.070) 6.384 11.547 ( -4.566 -0.875 -0.676) 4.698 ======================= Grid point 44 (36/126) ======================= q-point: (-0.16 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( -0.697 -12.674 -6.069) 14.069 1.760 ( -11.546 -12.374 11.171) 20.279 2.187 ( 3.326 4.878 -1.163) 6.018 2.310 ( 2.279 -3.677 -2.693) 5.096 2.462 ( 3.720 4.597 0.111) 5.915 2.578 ( 3.865 0.793 -6.484) 7.590 3.031 ( 10.200 6.627 -2.672) 12.453 3.334 ( 4.233 0.019 3.238) 5.330 3.965 ( -4.029 -0.366 -0.872) 4.139 4.439 ( -7.819 -7.957 -3.655) 11.739 5.356 ( -5.879 1.635 4.693) 7.698 5.739 ( 2.417 1.075 1.313) 2.953 6.073 ( 2.167 -0.357 2.061) 3.012 6.330 ( 0.643 3.908 0.077) 3.961 6.409 ( -2.283 -0.167 -1.707) 2.856 9.363 ( 0.206 0.328 -2.324) 2.356 10.115 ( -5.490 -2.177 0.955) 5.983 10.439 ( -0.575 -4.141 0.224) 4.186 10.759 ( 0.860 6.844 -1.676) 7.099 11.174 ( -2.731 -2.870 0.894) 4.061 11.529 ( 3.632 0.085 -1.245) 3.841 ======================= Grid point 45 (37/126) ======================= q-point: (-0.16 -0.04 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 1.154 -19.098 -11.320) 22.231 1.160 ( -11.706 -19.609 3.362) 23.084 1.897 ( -14.674 -20.042 -15.086) 29.062 2.374 ( 1.371 3.332 0.168) 3.607 2.567 ( 1.984 -1.881 0.354) 2.757 2.688 ( 2.690 4.747 0.091) 5.457 3.267 ( 3.555 4.501 4.533) 7.310 3.448 ( 4.007 0.380 1.335) 4.240 3.901 ( -2.146 0.332 2.602) 3.389 4.247 ( -2.044 -1.527 -3.989) 4.735 5.362 ( -0.179 4.924 1.179) 5.067 5.817 ( 2.698 1.597 2.039) 3.740 6.092 ( 0.264 -0.531 4.229) 4.270 6.261 ( -2.828 -3.581 0.218) 4.568 6.491 ( 0.506 5.189 -1.932) 5.561 9.425 ( 2.353 3.780 -6.887) 8.201 9.988 ( -3.727 -1.166 1.811) 4.305 10.344 ( -0.458 -3.997 -0.175) 4.027 10.939 ( 1.151 7.408 -2.376) 7.864 11.071 ( -2.077 -0.593 -2.167) 3.060 11.615 ( 3.945 -0.864 1.264) 4.231 ======================= Grid point 46 (38/126) ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( -3.165 26.614 0.000) 26.802 0.549 ( 0.504 26.331 0.000) 26.336 0.775 ( 1.933 37.335 0.000) 37.385 2.410 ( 0.926 -0.691 -0.000) 1.155 2.502 ( -0.878 4.373 0.000) 4.460 2.880 ( -0.144 -5.433 -0.000) 5.435 3.467 ( -0.883 -4.376 -0.000) 4.465 3.500 ( 1.407 -1.531 -0.000) 2.079 3.953 ( -0.452 -0.475 -0.000) 0.656 4.147 ( 0.151 0.933 0.000) 0.946 5.463 ( 0.086 -3.867 -0.000) 3.868 5.897 ( 0.143 -1.037 -0.000) 1.047 6.146 ( 0.054 0.203 0.000) 0.210 6.199 ( -0.530 2.472 0.000) 2.528 6.519 ( 0.129 -2.752 -0.000) 2.755 9.395 ( -0.145 -1.244 -0.000) 1.252 9.949 ( -0.076 0.709 0.000) 0.714 10.267 ( 0.737 1.637 0.000) 1.795 10.927 ( -0.549 1.016 0.000) 1.155 11.145 ( 0.155 -5.218 -0.000) 5.220 11.692 ( -0.065 0.149 0.000) 0.163 ======================= Grid point 47 (39/126) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 0.021 21.668 0.000) 21.668 1.256 ( 16.308 20.535 0.000) 26.223 1.705 ( 16.023 24.879 0.000) 29.592 2.376 ( -0.939 -4.072 -0.000) 4.179 2.565 ( -2.241 2.260 0.000) 3.182 2.696 ( -4.341 -6.468 -0.000) 7.789 3.310 ( -5.474 -4.710 0.000) 7.221 3.458 ( -3.525 -1.106 0.000) 3.695 3.925 ( 1.307 -1.988 -0.000) 2.379 4.208 ( 2.751 2.701 -0.000) 3.855 5.375 ( 0.701 -3.554 -0.000) 3.622 5.834 ( -2.565 -1.689 0.000) 3.071 6.139 ( -1.074 -0.337 0.000) 1.126 6.263 ( 2.099 1.972 -0.000) 2.881 6.468 ( 0.856 -4.112 -0.000) 4.200 9.351 ( -0.861 -1.091 -0.000) 1.389 10.005 ( 3.385 1.131 -0.000) 3.569 10.342 ( 0.952 3.651 0.000) 3.773 10.916 ( -0.635 -6.486 -0.000) 6.517 11.055 ( 2.058 0.730 -0.000) 2.184 11.629 ( -5.193 -0.117 0.000) 5.194 ======================= Grid point 48 (40/126) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 1.788 13.909 0.000) 14.023 1.898 ( 10.609 11.285 0.000) 15.489 2.174 ( 2.326 -7.136 -0.000) 7.506 2.262 ( -1.222 6.832 0.000) 6.941 2.446 ( -2.992 -7.980 -0.000) 8.522 2.529 ( -8.496 4.141 0.000) 9.452 3.001 ( -12.080 -7.949 0.000) 14.460 3.365 ( -3.654 0.662 0.000) 3.714 3.954 ( 3.416 -0.461 -0.000) 3.447 4.406 ( 7.460 7.496 0.000) 10.575 5.403 ( 5.974 -0.403 -0.000) 5.988 5.750 ( -2.091 -1.970 0.000) 2.873 6.093 ( -2.690 -0.168 0.000) 2.695 6.337 ( 1.116 -3.642 -0.000) 3.809 6.387 ( 0.885 -0.187 -0.000) 0.905 9.340 ( 0.389 0.516 0.000) 0.647 10.123 ( 4.769 2.382 -0.000) 5.331 10.442 ( 1.478 3.507 0.000) 3.805 10.744 ( -0.809 -6.755 -0.000) 6.804 11.186 ( 2.929 4.331 0.000) 5.229 11.516 ( -3.985 -0.518 0.000) 4.019 ======================= Grid point 49 (41/126) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( -0.902 1.383 0.000) 1.651 1.938 ( -6.953 -1.530 0.000) 7.120 2.088 ( -6.798 -3.868 0.000) 7.822 2.121 ( -5.380 -4.586 0.000) 7.069 2.308 ( -5.502 3.747 0.000) 6.656 2.509 ( -6.261 -2.556 0.000) 6.762 2.770 ( 3.345 4.619 0.000) 5.703 3.314 ( -1.366 -2.068 -0.000) 2.479 4.024 ( 3.036 0.462 -0.000) 3.071 4.772 ( 9.383 9.709 0.000) 13.502 5.543 ( 8.392 -2.639 -0.000) 8.797 5.653 ( -1.801 -3.608 -0.000) 4.032 6.038 ( -5.478 3.213 0.000) 6.351 6.177 ( -2.552 -5.728 -0.000) 6.271 6.488 ( 3.518 1.567 -0.000) 3.851 9.370 ( 0.551 1.017 0.000) 1.157 10.293 ( 4.812 4.805 -0.000) 6.800 10.475 ( 1.313 -5.814 -0.000) 5.960 10.673 ( 0.813 1.698 0.000) 1.883 11.226 ( -7.059 2.836 0.000) 7.608 11.540 ( 5.763 0.863 -0.000) 5.827 ======================= Grid point 50 (42/126) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -0.199 1.845 0.000) 1.856 1.743 ( -1.309 1.940 0.000) 2.340 1.961 ( -1.918 1.135 0.000) 2.228 2.024 ( -6.306 3.594 0.000) 7.258 2.301 ( -4.792 -3.062 0.000) 5.687 2.406 ( -0.448 10.388 0.000) 10.398 2.917 ( 0.655 -2.056 -0.000) 2.158 3.261 ( 1.299 -0.501 -0.000) 1.392 4.064 ( 1.198 -1.177 -0.000) 1.679 5.018 ( 0.092 -0.930 -0.000) 0.935 5.521 ( 1.497 0.000 -0.000) 1.497 5.655 ( 7.890 -7.598 -0.000) 10.954 5.962 ( -5.644 1.170 0.000) 5.764 6.123 ( -0.510 3.653 0.000) 3.688 6.548 ( 0.952 -0.585 -0.000) 1.118 9.389 ( -0.314 0.491 0.000) 0.583 10.322 ( 1.159 -9.239 -0.000) 9.312 10.505 ( 2.751 7.776 0.000) 8.249 10.744 ( -0.360 1.487 0.000) 1.530 11.107 ( -5.390 -0.013 0.000) 5.390 11.643 ( 2.438 -0.947 -0.000) 2.616 ======================= Grid point 52 (43/126) ======================= q-point: ( 0.06 -0.06 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( -1.983 3.992 0.000) 4.457 1.879 ( -2.259 0.818 0.000) 2.402 2.043 ( 6.534 5.712 -0.000) 8.679 2.111 ( 6.554 7.739 0.000) 10.141 2.302 ( 0.826 8.167 0.000) 8.208 2.575 ( -4.318 2.006 0.000) 4.761 2.765 ( -1.962 0.844 0.000) 2.136 3.314 ( 1.125 0.489 -0.000) 1.226 4.030 ( -0.262 -2.388 -0.000) 2.402 4.759 ( -9.189 -9.803 -0.000) 13.436 5.551 ( 1.576 -10.099 -0.000) 10.222 5.660 ( 3.330 2.992 -0.000) 4.477 5.970 ( 1.606 3.283 0.000) 3.655 6.228 ( 2.016 4.566 0.000) 4.991 6.503 ( -1.872 -2.441 -0.000) 3.076 9.376 ( -1.197 -0.194 0.000) 1.212 10.179 ( 1.229 -7.084 -0.000) 7.190 10.651 ( -7.210 -1.853 0.000) 7.445 10.696 ( 1.979 5.670 0.000) 6.006 11.069 ( 2.601 -1.628 -0.000) 3.068 11.600 ( -2.672 -1.477 0.000) 3.053 ======================= Grid point 53 (44/126) ======================= q-point: ( 0.06 -0.06 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( -16.681 -0.050 0.000) 16.681 1.862 ( -6.140 -9.013 -0.000) 10.906 2.126 ( -0.583 -5.206 -0.000) 5.239 2.258 ( 6.305 -2.637 -0.000) 6.834 2.382 ( -4.055 6.630 0.000) 7.772 2.660 ( 1.151 10.976 0.000) 11.036 3.006 ( 5.903 11.410 0.000) 12.847 3.312 ( 0.681 0.145 -0.000) 0.696 3.990 ( -0.299 -1.017 -0.000) 1.060 4.394 ( -7.116 -7.915 -0.000) 10.643 5.384 ( 0.860 -6.727 -0.000) 6.781 5.753 ( 1.716 1.990 0.000) 2.627 6.072 ( 2.258 1.863 -0.000) 2.927 6.368 ( 4.075 2.076 -0.000) 4.573 6.399 ( -2.917 -2.271 0.000) 3.697 9.347 ( -0.822 -0.086 0.000) 0.827 10.082 ( 0.741 -4.912 -0.000) 4.967 10.458 ( -6.207 -2.541 0.000) 6.707 10.818 ( 3.288 2.429 -0.000) 4.088 11.076 ( 2.143 -3.771 -0.000) 4.338 11.561 ( -2.253 3.814 0.000) 4.430 ======================= Grid point 54 (45/126) ======================= q-point: ( 0.06 -0.06 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( -23.019 0.910 0.000) 23.037 1.253 ( -20.436 -16.346 0.000) 26.170 1.674 ( -23.192 -16.606 0.000) 28.524 2.356 ( 3.548 0.234 -0.000) 3.555 2.535 ( 3.249 4.198 0.000) 5.308 2.768 ( -0.665 2.692 0.000) 2.773 3.320 ( 5.545 6.489 0.000) 8.535 3.398 ( 3.498 2.257 -0.000) 4.163 3.965 ( -0.204 -0.772 -0.000) 0.798 4.196 ( -2.176 -2.907 -0.000) 3.631 5.364 ( 4.243 -0.622 -0.000) 4.289 5.832 ( 1.692 2.432 0.000) 2.963 6.132 ( 1.037 0.823 -0.000) 1.324 6.288 ( -3.530 -1.594 0.000) 3.874 6.466 ( 4.120 -1.032 -0.000) 4.248 9.356 ( 0.847 0.924 0.000) 1.253 10.002 ( -0.437 -3.274 -0.000) 3.303 10.321 ( -3.413 -1.292 0.000) 3.649 10.973 ( 7.275 1.734 -0.000) 7.479 11.004 ( -1.330 -2.777 -0.000) 3.079 11.637 ( -0.504 4.984 0.000) 5.010 ======================= Grid point 56 (46/126) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 0.396 18.430 -6.046) 19.401 1.580 ( -2.473 15.985 10.281) 19.166 2.081 ( 2.897 10.747 9.995) 14.960 2.295 ( 1.407 -3.626 1.824) 4.296 2.543 ( -1.177 0.594 2.980) 3.259 2.810 ( -2.641 4.066 -3.181) 5.798 3.268 ( -1.153 -1.264 -5.278) 5.548 3.431 ( 4.780 -0.549 -0.344) 4.823 3.897 ( -2.953 -1.064 -0.376) 3.161 4.251 ( 0.712 3.637 3.040) 4.793 5.208 ( 0.292 -7.752 -3.148) 8.372 5.798 ( 0.092 -3.487 -0.286) 3.500 6.089 ( 1.301 0.818 -3.897) 4.189 6.329 ( -2.112 2.207 1.088) 3.242 6.376 ( 0.262 -4.388 1.399) 4.613 9.388 ( -0.265 -1.776 3.928) 4.319 9.956 ( 0.289 0.087 -1.013) 1.057 10.414 ( 0.888 5.140 0.152) 5.219 10.804 ( -1.397 -8.097 1.044) 8.282 11.035 ( 0.970 0.301 2.098) 2.330 11.691 ( -0.272 1.039 -1.484) 1.832 ======================= Grid point 57 (47/126) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( -1.285 2.150 -1.148) 2.755 1.834 ( 2.267 12.638 -1.663) 12.947 2.140 ( 1.435 0.107 4.883) 5.091 2.330 ( 0.046 -3.002 6.042) 6.747 2.557 ( -6.265 7.276 0.959) 9.649 2.775 ( -6.182 2.266 -3.934) 7.670 3.128 ( -8.821 -4.211 0.129) 9.776 3.421 ( -4.596 -1.638 -2.306) 5.397 3.876 ( 3.800 -0.634 1.604) 4.173 4.454 ( 6.339 9.180 3.054) 11.566 5.126 ( 6.623 -6.454 -6.147) 11.105 5.713 ( -0.475 -4.350 1.825) 4.741 6.128 ( 1.058 0.266 -2.340) 2.581 6.261 ( -2.091 -1.779 1.147) 2.975 6.382 ( 1.266 0.928 0.932) 1.826 9.376 ( -0.452 1.377 1.297) 1.945 10.017 ( 5.357 0.055 -0.997) 5.449 10.495 ( -0.361 0.387 1.161) 1.276 10.675 ( -0.322 -0.720 0.218) 0.819 11.124 ( 5.223 2.258 -1.177) 5.810 11.645 ( -5.204 0.454 -0.115) 5.225 ======================= Grid point 58 (48/126) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( -1.696 -2.408 -0.137) 2.948 2.024 ( -3.300 -1.311 0.647) 3.609 2.130 ( -5.491 -0.196 -1.914) 5.818 2.196 ( -2.665 3.094 -0.974) 4.198 2.573 ( -5.687 4.990 0.852) 7.613 2.697 ( -7.777 4.006 0.348) 8.755 2.860 ( -5.826 -0.933 3.921) 7.084 3.253 ( -4.847 -3.668 -3.695) 7.113 3.963 ( 5.450 -1.500 2.682) 6.257 4.797 ( 9.032 6.721 1.301) 11.333 5.191 ( 9.484 -4.422 -5.585) 11.862 5.596 ( -1.421 -5.524 2.610) 6.273 6.089 ( -0.603 -4.552 -0.721) 4.648 6.236 ( -3.873 5.687 -0.118) 6.881 6.450 ( 3.621 0.251 1.247) 3.838 9.408 ( -0.835 2.509 0.012) 2.645 10.148 ( 7.412 -1.763 -0.478) 7.633 10.426 ( -0.434 -2.947 1.269) 3.238 10.749 ( -0.423 6.140 -0.781) 6.204 11.300 ( 3.529 3.590 -4.487) 6.743 11.530 ( -4.594 -0.396 1.640) 4.894 ======================= Grid point 59 (49/126) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -0.395 1.812 -2.822) 3.377 1.804 ( -1.902 0.458 -3.125) 3.687 2.089 ( -3.812 2.507 3.136) 5.536 2.274 ( -2.684 5.522 1.863) 6.416 2.474 ( -7.528 1.566 -1.231) 7.787 2.689 ( -2.863 9.640 3.650) 10.698 2.834 ( -2.679 -1.893 -0.607) 3.336 3.174 ( 0.407 2.361 -3.357) 4.124 4.001 ( 3.897 -4.315 2.926) 6.509 4.982 ( 4.816 -4.346 -1.498) 6.658 5.255 ( 4.137 -6.220 -3.228) 8.138 5.503 ( 2.849 -0.784 3.289) 4.422 6.001 ( -0.989 -1.434 -0.105) 1.745 6.278 ( -3.832 5.430 -0.298) 6.653 6.500 ( 2.496 -2.020 0.765) 3.301 9.430 ( -1.722 2.135 -0.386) 2.770 10.136 ( 1.992 -7.377 1.665) 7.820 10.483 ( 5.626 1.662 -1.381) 6.027 10.839 ( -2.556 4.660 -1.140) 5.436 11.249 ( -8.805 -0.257 -2.397) 9.129 11.557 ( 3.475 0.944 -0.320) 3.615 ======================= Grid point 60 (50/126) ======================= q-point: ( 0.27 -0.07 -0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 3.450 1.023 -1.627) 3.949 1.997 ( -1.590 2.925 -1.543) 3.669 2.089 ( 2.485 5.566 0.346) 6.106 2.261 ( -5.820 6.768 0.215) 8.929 2.515 ( -1.718 2.914 2.934) 4.478 2.651 ( -3.453 3.559 3.650) 6.157 2.935 ( 1.758 10.744 -2.942) 11.278 3.275 ( 0.585 3.851 -2.186) 4.466 3.959 ( 2.796 -5.575 2.459) 6.704 4.797 ( -8.466 -7.946 1.540) 11.713 5.170 ( 6.305 -10.449 -5.436) 13.360 5.621 ( 4.695 1.155 2.679) 5.528 6.005 ( 1.201 1.238 0.590) 1.823 6.295 ( -2.717 3.083 -1.150) 4.267 6.473 ( 0.556 -3.158 0.515) 3.248 9.420 ( -2.549 1.104 -0.232) 2.788 10.030 ( 1.730 -5.965 1.587) 6.410 10.595 ( 3.434 -1.500 -1.431) 4.012 10.799 ( -5.511 -0.032 -2.454) 6.033 11.089 ( -4.361 -0.810 1.099) 4.570 11.620 ( -0.064 2.469 -1.188) 2.740 ======================= Grid point 61 (51/126) ======================= q-point: ( 0.27 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( -1.204 -2.128 -5.871) 6.360 1.854 ( -11.200 1.070 5.276) 12.427 2.118 ( -1.148 -2.306 2.663) 3.705 2.238 ( -4.232 3.107 3.827) 6.497 2.610 ( -0.614 6.241 0.792) 6.321 2.806 ( 0.662 4.666 0.450) 4.735 3.176 ( 2.235 8.042 -3.637) 9.105 3.328 ( -1.478 3.959 0.193) 4.230 3.926 ( 2.789 -3.511 0.859) 4.565 4.442 ( -10.091 -5.827 2.455) 11.909 5.117 ( 6.763 -6.602 -4.909) 10.650 5.713 ( 3.569 0.526 1.081) 3.766 6.062 ( 1.323 1.080 -0.244) 1.725 6.310 ( 1.041 0.437 -0.933) 1.465 6.413 ( -0.992 -2.263 0.721) 2.574 9.386 ( -1.474 0.182 1.100) 1.848 9.972 ( 1.514 -3.204 0.528) 3.583 10.530 ( -4.904 -1.718 -1.010) 5.293 10.725 ( 2.222 -2.136 -0.726) 3.166 11.039 ( -0.133 -0.620 1.835) 1.942 11.672 ( -1.056 3.527 -1.118) 3.848 ======================= Grid point 65 (52/126) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 0.014 -5.632 -2.260) 6.068 2.086 ( -0.168 1.403 1.494) 2.057 2.163 ( 1.213 0.793 -1.100) 1.820 2.419 ( -2.216 2.389 0.106) 3.260 2.719 ( 3.317 -1.969 1.219) 4.046 2.819 ( -2.696 0.217 -0.216) 2.713 3.065 ( 1.545 -1.778 -3.517) 4.233 3.423 ( -1.518 -3.105 1.533) 3.781 3.847 ( 0.711 -1.911 2.381) 3.134 4.541 ( -0.640 -1.008 -4.143) 4.312 4.890 ( 0.617 5.424 0.006) 5.459 5.714 ( -0.463 -1.723 3.630) 4.045 6.046 ( 0.764 -2.157 0.205) 2.297 6.325 ( -0.498 3.653 -0.769) 3.766 6.385 ( -0.028 -1.172 0.141) 1.181 9.438 ( -0.206 3.141 -0.888) 3.270 9.932 ( 1.040 -0.895 0.452) 1.445 10.498 ( -1.775 -3.057 0.405) 3.558 10.722 ( 0.085 5.900 -1.907) 6.201 11.088 ( 1.292 2.652 -1.232) 3.197 11.690 ( -0.374 -0.489 -0.739) 0.962 ======================= Grid point 66 (53/126) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 2.075 -5.919 -6.192) 8.813 1.970 ( -7.486 -9.735 -10.087) 15.892 2.185 ( 0.525 3.088 0.701) 3.210 2.349 ( -4.476 0.433 -0.461) 4.521 2.622 ( -4.927 -2.312 -1.275) 5.589 2.844 ( 3.765 -0.472 -0.999) 3.924 3.056 ( -1.976 -0.042 6.394) 6.693 3.264 ( -3.441 -2.329 0.941) 4.261 3.853 ( 4.400 -4.085 4.441) 7.468 4.520 ( 5.387 -4.660 -8.244) 10.895 5.131 ( 2.821 10.510 1.778) 11.027 5.643 ( -3.095 -1.707 5.614) 6.634 6.005 ( 0.522 -2.897 0.078) 2.945 6.363 ( 1.902 -1.529 -0.042) 2.440 6.418 ( -0.547 4.425 0.282) 4.468 9.502 ( -2.400 5.049 -1.920) 5.911 9.987 ( 5.442 -1.322 0.653) 5.639 10.382 ( -1.307 -3.919 -0.160) 4.135 10.879 ( -0.875 8.624 -2.260) 8.958 11.223 ( 3.405 4.821 -5.056) 7.772 11.619 ( -3.978 -1.648 -0.518) 4.337 ======================= Grid point 67 (54/126) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 3.205 -0.326 -10.622) 11.100 1.642 ( 0.405 -4.963 -11.976) 12.970 2.270 ( -3.214 1.808 2.253) 4.322 2.307 ( 2.874 1.356 -2.205) 3.868 2.524 ( -1.231 1.678 -2.564) 3.303 2.879 ( -0.318 -3.197 -1.190) 3.426 2.982 ( -2.073 0.791 9.126) 9.392 3.267 ( 0.565 3.814 1.975) 4.332 3.840 ( 4.903 -6.500 4.317) 9.215 4.541 ( 6.335 -5.729 -8.214) 11.850 5.293 ( -4.819 3.624 0.460) 6.047 5.568 ( -0.180 1.071 7.198) 7.279 5.983 ( 1.150 -0.556 0.792) 1.503 6.364 ( 3.514 -4.002 -0.569) 5.356 6.464 ( -3.545 3.508 0.540) 5.016 9.534 ( -4.133 4.632 -2.241) 6.600 10.002 ( 2.160 -5.513 2.281) 6.345 10.369 ( 3.829 0.323 -1.792) 4.240 10.972 ( -4.979 5.302 -2.562) 7.711 11.296 ( -3.933 -0.118 -6.575) 7.663 11.556 ( 0.432 1.964 -0.433) 2.057 ======================= Grid point 68 (55/126) ======================= q-point: (-0.52 -0.08 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 5.067 -2.509 -6.217) 8.404 1.906 ( 9.386 8.474 -11.426) 17.043 2.206 ( -2.818 -0.739 3.403) 4.479 2.414 ( 1.132 5.004 0.521) 5.157 2.661 ( 2.830 3.619 -0.414) 4.613 2.745 ( -0.389 -2.303 -3.145) 3.918 3.012 ( -0.463 2.749 3.946) 4.831 3.366 ( 2.290 1.751 2.389) 3.744 3.811 ( 4.122 -4.254 3.908) 7.097 4.538 ( 5.480 -5.969 -7.984) 11.375 5.111 ( -11.273 -1.778 1.846) 11.561 5.659 ( 2.655 2.092 5.940) 6.835 6.007 ( 1.100 0.064 1.065) 1.532 6.359 ( 3.221 -2.607 -0.804) 4.221 6.416 ( -5.116 1.025 -0.330) 5.228 9.513 ( -5.307 2.416 -2.527) 6.355 9.929 ( 1.646 -3.797 2.091) 4.637 10.461 ( 4.545 -1.202 -0.991) 4.804 10.880 ( -8.740 0.561 -3.240) 9.338 11.164 ( -5.207 -0.981 -3.139) 6.159 11.643 ( 1.415 2.749 -1.295) 3.352 ======================= Grid point 71 (56/126) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( -8.770 3.574 1.132) 9.538 1.597 ( -12.153 3.184 0.845) 12.592 2.211 ( 3.519 -2.946 1.208) 4.746 2.330 ( -0.442 -5.144 -0.683) 5.208 2.472 ( -0.982 -5.252 2.549) 5.920 2.712 ( 7.026 -0.831 6.378) 9.526 3.057 ( 3.337 -4.446 -1.736) 5.823 3.266 ( 1.983 -7.812 -2.679) 8.493 3.970 ( -2.480 5.622 -0.738) 6.189 4.542 ( -8.640 8.685 7.449) 14.337 5.254 ( 4.228 5.273 -5.604) 8.779 5.694 ( -1.068 -2.944 -3.611) 4.780 6.030 ( -0.836 -1.123 -2.216) 2.621 6.340 ( 4.440 -2.348 0.991) 5.120 6.435 ( -1.227 3.407 0.953) 3.745 9.414 ( 1.993 -1.476 2.876) 3.798 10.085 ( -1.819 6.468 -2.273) 7.093 10.442 ( -5.077 -0.545 0.770) 5.164 10.804 ( 6.674 -1.070 3.062) 7.421 11.167 ( 0.689 2.073 0.384) 2.218 11.554 ( -0.621 -3.045 1.365) 3.394 ======================= Grid point 72 (57/126) ======================= q-point: ( 0.48 -0.08 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( -6.689 10.636 -3.526) 13.050 1.653 ( 1.565 12.624 5.707) 13.943 2.173 ( 2.101 -6.004 0.491) 6.380 2.253 ( 1.125 -1.230 3.458) 3.839 2.488 ( 6.623 -0.882 -0.791) 6.728 2.806 ( 3.435 -1.686 6.118) 7.216 3.079 ( 9.044 -5.216 0.596) 10.458 3.194 ( 1.266 -1.667 -4.949) 5.373 3.996 ( -3.726 2.867 -1.132) 4.836 4.523 ( -9.359 7.712 7.350) 14.181 5.275 ( -5.284 -3.130 -4.513) 7.621 5.668 ( 2.890 -0.313 -4.366) 5.245 6.025 ( 0.211 1.297 -1.238) 1.805 6.340 ( 2.620 -4.523 0.301) 5.236 6.454 ( -2.543 1.802 0.450) 3.149 9.416 ( 1.509 -1.866 2.535) 3.491 10.104 ( -5.494 1.070 0.352) 5.609 10.396 ( -1.570 4.811 -1.707) 5.341 10.828 ( 1.587 -5.079 1.100) 5.434 11.172 ( -1.064 -2.091 4.512) 5.086 11.549 ( 2.542 1.202 -0.397) 2.840 ======================= Grid point 74 (58/126) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -0.756 -10.817 -10.663) 15.208 1.526 ( 2.327 -15.694 -17.237) 23.427 1.985 ( -2.302 -16.879 -15.169) 22.810 2.401 ( 0.311 1.051 -0.981) 1.471 2.560 ( -0.652 -3.978 0.094) 4.032 2.695 ( 1.264 0.074 2.418) 2.730 3.195 ( 1.821 3.549 7.830) 8.787 3.384 ( -3.275 -1.166 5.379) 6.404 3.811 ( 1.455 -3.587 5.956) 7.103 4.328 ( -0.214 1.379 -6.157) 6.313 5.353 ( 0.053 9.984 0.030) 9.984 5.795 ( 0.974 1.496 5.710) 5.982 5.987 ( -2.417 -1.897 2.494) 3.957 6.229 ( 1.360 -6.786 0.831) 6.971 6.539 ( 0.063 6.528 -1.368) 6.670 9.603 ( -0.215 8.212 -6.258) 10.327 9.910 ( 1.287 -1.354 2.212) 2.895 10.332 ( -1.864 -3.006 -0.976) 3.669 11.023 ( 0.329 8.530 -4.214) 9.519 11.138 ( 0.937 2.496 -6.550) 7.072 11.615 ( -0.503 -3.366 1.510) 3.723 ======================= Grid point 75 (59/126) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 5.925 -1.219 -20.246) 21.130 1.153 ( 3.121 -8.680 -20.590) 22.562 1.843 ( 16.613 -15.383 -19.547) 29.912 2.389 ( -0.939 0.437 0.914) 1.381 2.503 ( 3.402 -2.765 0.946) 4.485 2.726 ( -1.599 1.118 3.279) 3.816 3.243 ( -4.399 2.126 8.790) 10.057 3.358 ( 2.121 1.108 6.497) 6.924 3.773 ( 2.736 -3.753 7.529) 8.847 4.355 ( -1.145 1.238 -6.096) 6.325 5.480 ( -4.914 5.006 -2.315) 7.387 5.790 ( -3.758 1.973 6.652) 7.891 5.968 ( 3.337 0.247 3.020) 4.507 6.148 ( 5.379 -7.244 0.737) 9.052 6.619 ( -3.810 3.777 -0.431) 5.382 9.692 ( -6.617 7.080 -4.913) 10.866 9.919 ( 1.487 -3.155 2.610) 4.356 10.304 ( 0.239 1.650 -2.114) 2.692 11.128 ( -3.735 4.240 -4.320) 7.113 11.168 ( -0.596 -1.342 -9.322) 9.437 11.551 ( 1.800 -1.040 1.401) 2.507 ======================= Grid point 78 (60/126) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 2.342 4.095 2.642) 5.407 1.882 ( 7.539 -3.579 -3.251) 8.956 2.100 ( 1.709 -4.659 1.236) 5.114 2.220 ( -2.644 -3.744 -2.395) 5.172 2.472 ( 0.647 -6.197 -0.498) 6.250 2.750 ( -3.312 -7.232 -3.567) 8.718 2.975 ( -4.045 -8.063 -1.060) 9.083 3.191 ( 0.781 -5.990 5.035) 7.864 4.027 ( 0.184 5.191 -0.733) 5.245 4.693 ( 8.483 10.878 -6.163) 15.109 5.184 ( -5.712 9.619 5.894) 12.645 5.676 ( 0.650 -2.668 1.360) 3.065 6.051 ( 0.402 -1.359 -1.028) 1.751 6.252 ( -2.736 -3.040 1.230) 4.270 6.482 ( 0.661 3.408 -0.275) 3.482 9.396 ( -0.118 -0.516 -0.747) 0.915 10.098 ( -1.132 6.592 -1.957) 6.969 10.519 ( 6.280 1.002 3.288) 7.159 10.733 ( -3.764 -0.090 0.473) 3.795 11.125 ( -1.880 1.476 -3.995) 4.655 11.579 ( 1.342 -2.546 1.189) 3.114 ======================= Grid point 79 (61/126) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -4.683 2.560 -5.156) 7.421 1.815 ( -6.889 -1.794 1.082) 7.200 2.055 ( 6.951 -5.911 -0.187) 9.127 2.149 ( 4.016 -5.089 -0.624) 6.513 2.409 ( 0.980 -5.837 2.224) 6.323 2.634 ( 4.226 -1.645 2.815) 5.338 2.797 ( 2.138 -6.286 -7.417) 9.955 3.056 ( 0.376 -6.987 7.808) 10.484 4.120 ( -1.820 4.704 -2.191) 5.499 5.027 ( -0.508 10.778 -0.688) 10.812 5.283 ( -3.635 9.203 2.281) 10.155 5.613 ( -1.747 -3.366 -1.471) 4.068 5.986 ( 0.011 -2.356 -0.733) 2.468 6.191 ( 2.906 -4.157 1.207) 5.214 6.549 ( -0.950 3.012 -0.414) 3.185 9.397 ( 0.693 -0.527 0.389) 0.953 10.218 ( -1.649 7.869 -3.045) 8.597 10.558 ( -4.444 -0.973 2.423) 5.154 10.720 ( 5.106 -2.332 2.861) 6.300 11.121 ( 2.038 -1.138 -1.627) 2.845 11.584 ( -0.880 1.505 1.258) 2.150 ======================= Grid point 80 (62/126) ======================= q-point: ( 0.69 -0.09 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( -2.876 3.396 -6.383) 7.781 1.854 ( 5.479 8.216 1.134) 9.940 2.045 ( 1.987 -5.272 2.789) 6.287 2.135 ( 4.460 -4.667 -0.946) 6.524 2.385 ( 5.987 -1.200 2.765) 6.703 2.660 ( 4.202 -6.705 -2.267) 8.231 2.812 ( 5.973 -1.024 -3.959) 7.239 3.031 ( 5.673 0.115 7.245) 9.202 4.121 ( -4.504 1.587 -2.305) 5.303 5.027 ( -11.403 2.104 0.939) 11.633 5.297 ( -8.141 1.065 0.433) 8.221 5.590 ( 2.504 3.149 -1.087) 4.168 6.023 ( 3.877 0.893 1.456) 4.237 6.166 ( 3.103 -3.857 -0.573) 4.984 6.546 ( -3.139 0.697 -0.889) 3.337 9.395 ( 0.382 -0.740 0.170) 0.850 10.276 ( -6.642 2.343 1.118) 7.132 10.473 ( -1.210 2.835 -2.734) 4.120 10.715 ( 1.767 -4.729 1.016) 5.149 11.178 ( 4.397 -1.266 3.437) 5.723 11.563 ( -3.014 0.754 -0.578) 3.160 ======================= Grid point 81 (63/126) ======================= q-point: (-0.31 -0.09 -0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( -1.508 -2.140 -0.549) 2.675 1.836 ( -0.318 -10.942 1.604) 11.063 2.164 ( 3.780 0.283 -1.456) 4.061 2.259 ( 7.118 7.760 1.213) 10.600 2.527 ( 7.465 -2.130 -2.738) 8.231 2.617 ( 4.188 -1.213 -2.893) 5.233 2.989 ( 6.602 3.224 -1.056) 7.423 3.217 ( 8.662 2.594 4.015) 9.894 4.010 ( -6.122 -1.322 -1.163) 6.370 4.719 ( -10.771 -7.832 -6.216) 14.697 5.159 ( -9.024 4.608 6.809) 12.208 5.698 ( 2.290 1.370 0.642) 2.745 6.066 ( 1.863 -2.681 2.633) 4.194 6.238 ( 2.957 4.386 -1.423) 5.477 6.464 ( -3.911 -1.145 -1.365) 4.298 9.392 ( 0.464 0.199 -1.207) 1.308 10.117 ( -7.296 -1.275 2.336) 7.766 10.523 ( 0.281 -1.329 -2.154) 2.547 10.689 ( 0.127 2.860 -2.017) 3.502 11.170 ( -2.491 -1.049 3.292) 4.259 11.564 ( 3.049 -0.134 -1.641) 3.465 ======================= Grid point 83 (64/126) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( -0.000 -0.000 -27.804) 27.804 0.525 ( -0.000 -0.000 -27.804) 27.804 0.705 ( -0.000 -0.000 -37.574) 37.574 2.410 ( 0.000 0.000 0.422) 0.422 2.410 ( 0.000 0.000 0.422) 0.422 2.896 ( 0.000 0.000 4.493) 4.493 3.465 ( 0.000 0.000 5.175) 5.175 3.465 ( 0.000 0.000 5.175) 5.175 3.883 ( 0.000 0.000 10.003) 10.003 4.262 ( -0.000 -0.000 -8.151) 8.151 5.537 ( -0.000 -0.000 -3.381) 3.381 5.909 ( -0.000 -0.000 -0.159) 0.159 5.909 ( -0.000 -0.000 -0.159) 0.159 6.078 ( 0.000 0.000 6.629) 6.629 6.731 ( 0.000 0.000 0.159) 0.159 9.919 ( 0.000 0.000 2.170) 2.170 9.919 ( 0.000 0.000 2.170) 2.170 10.398 ( -0.000 -0.000 -0.205) 0.205 10.983 ( -0.000 -0.000 -7.061) 7.061 10.983 ( -0.000 -0.000 -7.061) 7.061 11.514 ( 0.000 0.000 0.400) 0.400 ======================= Grid point 85 (65/126) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 10.724 8.451 -8.726) 16.204 1.460 ( 15.883 16.131 9.706) 24.632 2.131 ( 6.502 10.195 -7.832) 14.407 2.331 ( -3.185 -3.756 0.759) 4.983 2.482 ( -4.208 -0.812 -2.200) 4.817 2.677 ( 1.070 -5.606 -3.632) 6.765 3.175 ( -6.044 -7.524 -0.247) 9.654 3.335 ( -5.189 -0.321 2.696) 5.856 3.959 ( 2.790 0.315 0.963) 2.969 4.307 ( 4.204 5.018 -3.190) 7.282 5.364 ( -0.087 0.387 2.250) 2.284 5.767 ( -2.080 -2.113 2.250) 3.722 6.074 ( -1.052 0.044 3.523) 3.677 6.333 ( 3.449 1.939 -0.788) 4.034 6.457 ( -2.707 -3.034 -0.702) 4.127 9.384 ( -1.427 -1.756 -4.283) 4.844 10.064 ( 3.062 2.960 0.581) 4.299 10.357 ( 1.712 3.551 1.060) 4.082 10.893 ( -3.330 -5.744 -1.204) 6.748 11.115 ( 1.259 3.047 -2.407) 4.082 11.549 ( -1.659 -2.164 -0.012) 2.727 ======================= Grid point 86 (66/126) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 7.094 3.840 -4.293) 9.138 1.918 ( 1.522 4.985 5.394) 7.501 2.103 ( -2.977 -4.080 3.690) 6.255 2.209 ( -6.500 0.257 -1.076) 6.593 2.400 ( -1.848 -5.819 -0.033) 6.106 2.525 ( -1.874 -4.445 -6.384) 8.001 2.836 ( -7.460 -7.572 -3.800) 11.288 3.284 ( -1.457 -0.631 4.830) 5.084 4.034 ( 2.702 1.847 -2.408) 4.063 4.615 ( 9.445 10.305 -4.535) 14.696 5.470 ( 4.717 4.147 4.680) 7.832 5.688 ( -2.542 -1.646 2.036) 3.649 6.024 ( -2.587 -1.502 0.705) 3.073 6.275 ( -3.831 -4.795 1.156) 6.245 6.473 ( 3.197 2.108 -2.102) 4.368 9.366 ( 0.483 0.168 -1.232) 1.334 10.196 ( 1.852 5.182 -0.861) 5.570 10.486 ( 4.744 2.320 2.235) 5.734 10.737 ( -1.433 -5.361 -1.129) 5.663 11.158 ( -3.740 2.522 -0.186) 4.515 11.529 ( 2.949 0.354 -0.372) 2.994 ======================= Grid point 87 (67/126) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 1.548 -0.604 -7.527) 7.708 1.818 ( -5.582 -5.684 -2.192) 8.263 1.953 ( -3.415 0.650 0.054) 3.476 2.020 ( -3.901 -3.786 -0.526) 5.461 2.297 ( 0.194 1.476 -3.220) 3.547 2.441 ( -1.953 -6.139 -2.931) 7.078 2.805 ( 3.409 4.814 6.257) 8.600 3.196 ( -2.376 -2.957 9.407) 10.143 4.116 ( 1.311 1.234 -4.394) 4.748 5.003 ( 7.246 8.029 -6.252) 12.492 5.560 ( -2.158 -4.498 1.456) 5.197 5.655 ( 2.584 3.532 5.969) 7.402 5.925 ( -3.555 -0.731 -0.136) 3.632 6.129 ( -1.320 -3.169 0.409) 3.458 6.561 ( 1.481 1.161 -1.766) 2.581 9.383 ( 0.362 0.218 -0.181) 0.460 10.352 ( 0.464 7.992 -1.570) 8.158 10.521 ( 1.731 -8.535 -0.436) 8.719 10.684 ( 1.626 1.623 2.488) 3.386 11.095 ( -3.674 0.494 0.162) 3.711 11.631 ( 2.639 1.490 0.634) 3.096 ======================= Grid point 92 (68/126) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -2.890 23.527 0.000) 23.704 1.057 ( 0.445 24.012 0.000) 24.016 1.477 ( 1.945 31.387 0.000) 31.447 2.372 ( 0.976 -3.577 -0.000) 3.707 2.582 ( 0.481 0.419 -0.000) 0.638 2.770 ( -2.202 -1.959 0.000) 2.948 3.376 ( -0.824 -3.930 -0.000) 4.015 3.463 ( 2.938 -1.949 -0.000) 3.526 3.933 ( -1.853 -1.520 0.000) 2.397 4.173 ( 0.537 1.679 0.000) 1.763 5.363 ( 0.413 -5.755 -0.000) 5.769 5.864 ( 0.131 -2.287 -0.000) 2.290 6.146 ( 0.433 -0.292 -0.000) 0.522 6.259 ( -1.350 3.130 0.000) 3.408 6.444 ( 0.194 -4.413 -0.000) 4.417 9.365 ( -0.257 -1.414 -0.000) 1.437 9.963 ( 0.129 0.527 0.000) 0.543 10.320 ( 0.954 3.658 0.000) 3.781 10.931 ( -1.716 -2.730 -0.000) 3.225 11.025 ( 1.306 -4.288 -0.000) 4.483 11.697 ( -0.250 0.375 0.000) 0.450 ======================= Grid point 93 (69/126) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -3.849 18.715 0.000) 19.107 1.643 ( 12.011 17.351 0.000) 21.102 2.069 ( 6.866 5.697 -0.000) 8.921 2.288 ( -0.476 0.248 0.000) 0.536 2.488 ( -1.948 -5.403 -0.000) 5.744 2.720 ( -8.596 5.649 0.000) 10.286 3.223 ( -8.787 -4.458 0.000) 9.853 3.448 ( -3.000 0.197 0.000) 3.007 3.886 ( 2.364 -1.682 -0.000) 2.901 4.281 ( 4.721 4.938 0.000) 6.831 5.294 ( 4.415 -4.527 -0.000) 6.324 5.785 ( -1.296 -3.464 -0.000) 3.699 6.139 ( -1.510 0.631 0.000) 1.637 6.287 ( 1.560 -0.387 -0.000) 1.607 6.384 ( 0.682 -3.066 -0.000) 3.141 9.340 ( -0.338 0.176 0.000) 0.381 10.023 ( 4.479 0.576 -0.000) 4.516 10.425 ( 0.715 4.275 0.000) 4.334 10.764 ( -1.286 -7.364 -0.000) 7.475 11.088 ( 5.091 2.114 -0.000) 5.512 11.635 ( -5.980 0.551 0.000) 6.005 ======================= Grid point 94 (70/126) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -3.764 5.230 0.000) 6.444 2.003 ( 0.983 1.267 0.000) 1.604 2.128 ( 2.612 2.790 0.000) 3.821 2.229 ( -3.718 -6.527 -0.000) 7.512 2.433 ( -5.930 5.321 0.000) 7.968 2.645 ( -8.343 5.474 0.000) 9.979 2.862 ( -11.667 -5.253 0.000) 12.795 3.361 ( -3.687 -1.670 0.000) 4.048 3.947 ( 4.434 -0.269 -0.000) 4.442 4.582 ( 9.086 9.824 0.000) 13.382 5.359 ( 9.224 -3.964 -0.000) 10.040 5.684 ( -0.887 -4.855 -0.000) 4.936 6.127 ( -3.327 3.558 0.000) 4.871 6.221 ( -1.455 -6.065 -0.000) 6.237 6.414 ( 3.326 1.569 -0.000) 3.678 9.362 ( 0.222 1.676 0.000) 1.690 10.161 ( 7.305 1.147 -0.000) 7.394 10.471 ( -0.447 -1.890 -0.000) 1.942 10.668 ( -0.144 1.006 0.000) 1.016 11.268 ( 4.920 3.932 -0.000) 6.298 11.514 ( -5.267 0.005 0.000) 5.267 ======================= Grid point 95 (71/126) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( -2.094 2.068 0.000) 2.943 1.855 ( -8.650 -4.010 0.000) 9.534 2.047 ( -5.491 -0.983 0.000) 5.578 2.151 ( -5.217 4.374 0.000) 6.807 2.438 ( -3.498 9.297 0.000) 9.933 2.470 ( -11.127 -0.126 0.000) 11.127 2.858 ( 4.197 2.359 -0.000) 4.815 3.250 ( -0.516 -3.569 -0.000) 3.606 4.019 ( 3.284 -1.162 -0.000) 3.484 4.939 ( 6.877 6.044 -0.000) 9.156 5.452 ( 8.889 -5.748 -0.000) 10.585 5.544 ( -0.376 -6.309 -0.000) 6.320 6.061 ( -3.336 -3.779 -0.000) 5.041 6.160 ( -3.253 6.036 0.000) 6.857 6.506 ( 3.010 0.157 -0.000) 3.014 9.396 ( -0.384 1.521 0.000) 1.569 10.276 ( 4.185 -7.254 -0.000) 8.375 10.435 ( 2.850 3.351 0.000) 4.399 10.747 ( -0.354 4.869 0.000) 4.882 11.268 ( -9.164 1.218 0.000) 9.244 11.549 ( 6.216 0.140 -0.000) 6.217 ======================= Grid point 96 (72/126) ======================= q-point: ( 0.11 -0.11 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( -0.430 3.348 0.000) 3.376 1.874 ( 4.908 9.678 0.000) 10.851 2.001 ( -0.538 2.440 0.000) 2.499 2.118 ( -8.338 5.521 0.000) 10.000 2.319 ( -3.582 5.230 0.000) 6.339 2.640 ( -2.318 10.214 0.000) 10.473 2.818 ( -2.206 -4.701 -0.000) 5.193 3.270 ( 3.148 1.072 -0.000) 3.325 4.018 ( 1.453 -3.349 -0.000) 3.651 4.925 ( -6.665 -6.906 -0.000) 9.598 5.457 ( 7.241 -11.027 -0.000) 13.192 5.560 ( 5.724 2.362 -0.000) 6.192 5.976 ( -1.423 0.927 0.000) 1.698 6.224 ( -1.649 5.050 0.000) 5.312 6.519 ( 0.325 -2.164 -0.000) 2.188 9.402 ( -1.384 0.799 0.000) 1.598 10.151 ( 1.450 -7.708 -0.000) 7.844 10.614 ( 5.229 2.276 -0.000) 5.703 10.785 ( -4.564 2.781 0.000) 5.345 11.097 ( -5.839 -0.882 0.000) 5.905 11.617 ( 1.075 -0.917 -0.000) 1.413 ======================= Grid point 97 (73/126) ======================= q-point: ( 0.11 -0.11 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( -3.874 4.406 0.000) 5.867 1.866 ( -3.173 -1.797 0.000) 3.646 2.111 ( 1.101 2.870 0.000) 3.074 2.254 ( -1.789 -2.364 -0.000) 2.965 2.439 ( -1.646 6.356 0.000) 6.566 2.607 ( 2.274 9.772 0.000) 10.033 2.958 ( -0.306 12.981 0.000) 12.985 3.315 ( -0.096 -0.114 -0.000) 0.149 3.977 ( 1.484 -2.796 -0.000) 3.166 4.568 ( -10.042 -8.746 0.000) 13.317 5.341 ( 3.772 -10.124 -0.000) 10.804 5.698 ( 4.088 0.784 -0.000) 4.163 6.028 ( 1.913 2.282 0.000) 2.978 6.300 ( 1.784 2.425 0.000) 3.011 6.450 ( -1.791 -2.640 -0.000) 3.190 9.374 ( -1.847 -0.022 0.000) 1.847 10.053 ( 1.856 -5.419 -0.000) 5.728 10.593 ( -5.737 -2.973 0.000) 6.462 10.766 ( 0.999 0.385 -0.000) 1.070 11.037 ( 0.906 -1.398 -0.000) 1.666 11.609 ( -2.018 2.672 0.000) 3.348 ======================= Grid point 98 (74/126) ======================= q-point: ( 0.11 -0.11 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( -19.645 2.769 0.000) 19.839 1.633 ( -16.191 -11.308 0.000) 19.749 2.004 ( -6.725 -5.587 0.000) 8.743 2.251 ( 5.459 1.095 -0.000) 5.568 2.490 ( -2.500 3.365 0.000) 4.193 2.823 ( -2.323 4.690 0.000) 5.234 3.224 ( 3.057 9.329 0.000) 9.817 3.347 ( 1.698 3.029 0.000) 3.472 3.958 ( 1.098 -2.416 -0.000) 2.654 4.265 ( -5.123 -4.513 0.000) 6.827 5.273 ( 4.768 -3.868 -0.000) 6.140 5.785 ( 3.203 1.201 -0.000) 3.421 6.104 ( 1.686 1.461 -0.000) 2.231 6.356 ( -3.023 -1.686 0.000) 3.461 6.377 ( 4.184 -1.203 -0.000) 4.353 9.349 ( -0.299 0.159 0.000) 0.339 9.995 ( 0.967 -3.313 -0.000) 3.452 10.419 ( -6.045 -1.177 0.000) 6.159 10.826 ( 6.679 -1.078 -0.000) 6.765 11.018 ( -0.108 -1.743 -0.000) 1.746 11.658 ( -1.341 4.705 0.000) 4.892 ======================= Grid point 101 (75/126) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 0.033 4.333 -6.823) 8.083 1.852 ( -1.770 11.124 6.204) 12.860 2.104 ( 1.244 0.147 6.030) 6.158 2.298 ( 2.603 1.194 5.295) 6.020 2.653 ( -2.194 7.424 2.221) 8.054 2.845 ( -0.602 -0.497 -4.677) 4.742 3.239 ( -1.653 -2.667 -4.518) 5.501 3.431 ( 4.071 0.111 0.389) 4.091 3.860 ( -2.287 -2.518 1.226) 3.616 4.384 ( 0.302 9.483 2.425) 9.792 5.051 ( 0.355 -7.591 -5.407) 9.326 5.718 ( -0.017 -4.379 2.186) 4.895 6.091 ( 1.913 -1.126 -1.391) 2.619 6.300 ( -1.413 -0.697 0.309) 1.605 6.379 ( -0.915 1.076 0.419) 1.474 9.385 ( -0.301 1.494 1.368) 2.048 9.949 ( 1.134 -0.781 -0.351) 1.421 10.505 ( -0.786 2.639 0.104) 2.755 10.688 ( -1.216 -1.839 -0.028) 2.205 11.051 ( 1.993 1.440 0.513) 2.512 11.707 ( -0.580 0.511 -1.029) 1.287 ======================= Grid point 102 (76/126) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( -0.997 -3.500 -4.061) 5.453 2.017 ( 1.114 5.255 1.383) 5.547 2.196 ( -0.198 4.002 0.535) 4.042 2.281 ( -4.068 -1.780 4.364) 6.226 2.700 ( -7.186 5.602 -0.657) 9.135 2.788 ( -1.550 -0.235 -3.659) 3.981 3.030 ( -8.699 -5.172 2.915) 10.532 3.358 ( -4.665 -4.641 -1.838) 6.832 3.852 ( 5.000 -2.110 2.572) 6.006 4.642 ( 5.681 7.404 -0.480) 9.345 5.021 ( 6.853 -2.266 -4.819) 8.679 5.618 ( -0.833 -4.599 3.889) 6.080 6.080 ( 1.315 -3.795 -0.626) 4.065 6.302 ( -2.531 4.518 -0.254) 5.185 6.392 ( 1.803 -0.095 0.821) 1.983 9.429 ( -1.192 3.829 -0.061) 4.011 10.008 ( 5.985 -1.040 -0.246) 6.080 10.449 ( -1.686 -3.356 0.845) 3.849 10.752 ( -0.022 6.807 -1.077) 6.891 11.190 ( 5.433 4.456 -2.205) 7.364 11.648 ( -5.224 -0.223 -0.417) 5.246 ======================= Grid point 103 (77/126) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( -0.286 2.511 -7.047) 7.486 1.929 ( -8.804 -5.685 -4.370) 11.355 2.162 ( -3.075 2.796 2.156) 4.682 2.282 ( 0.627 3.459 0.425) 3.541 2.607 ( -5.022 -1.014 -5.206) 7.304 2.775 ( -5.393 3.303 6.260) 8.899 2.877 ( -1.592 1.200 3.513) 4.039 3.194 ( -2.237 -1.308 0.383) 2.620 3.904 ( 5.716 -4.523 2.194) 7.612 4.821 ( 9.167 -4.659 -5.729) 11.771 5.184 ( 3.732 4.316 -0.536) 5.731 5.495 ( -1.708 -4.110 4.092) 6.046 6.012 ( -0.114 -2.848 -0.107) 2.852 6.351 ( -3.114 5.182 0.034) 6.046 6.438 ( 3.412 -1.547 0.608) 3.796 9.472 ( -2.394 3.806 -0.508) 4.525 10.077 ( 4.196 -4.950 1.031) 6.571 10.397 ( 2.398 -0.234 -0.787) 2.534 10.883 ( -1.925 6.837 -1.265) 7.215 11.374 ( -0.197 3.401 -5.442) 6.420 11.523 ( -3.223 0.205 1.577) 3.594 ======================= Grid point 104 (78/126) ======================= q-point: (-0.68 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( -2.989 0.501 -7.683) 8.259 1.906 ( 6.412 8.857 -7.091) 13.032 2.124 ( -3.821 0.867 4.745) 6.153 2.358 ( -1.886 2.229 -0.672) 2.996 2.535 ( -1.565 4.734 2.894) 5.765 2.757 ( -5.266 -2.612 4.911) 7.660 2.887 ( 2.556 7.492 -2.486) 8.297 3.256 ( 1.429 4.896 1.163) 5.231 3.886 ( 4.489 -7.003 2.150) 8.591 4.838 ( 5.666 -8.746 -5.632) 11.845 5.150 ( -5.896 -3.907 -0.577) 7.096 5.517 ( 5.097 1.456 4.539) 6.978 5.990 ( 0.547 0.114 0.252) 0.613 6.367 ( -3.871 3.252 -0.153) 5.058 6.444 ( 2.231 -3.342 0.073) 4.019 9.482 ( -3.562 2.994 -0.698) 4.705 9.998 ( 1.459 -6.163 1.582) 6.528 10.499 ( 5.389 -0.085 -1.446) 5.580 10.907 ( -5.195 1.984 -1.675) 5.808 11.233 ( -9.069 -1.049 -1.996) 9.345 11.602 ( 1.698 3.373 -1.069) 3.924 ======================= Grid point 105 (79/126) ======================= q-point: ( 0.32 -0.12 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 3.666 0.444 -4.967) 6.190 2.012 ( -4.869 0.021 4.172) 6.412 2.160 ( -1.567 1.156 -2.360) 3.060 2.372 ( -6.028 0.859 4.878) 7.802 2.567 ( 2.605 7.481 -0.750) 7.957 2.796 ( 0.696 6.274 3.052) 7.012 3.112 ( 4.255 6.118 -6.726) 10.038 3.352 ( -0.333 3.430 2.013) 3.991 3.850 ( 4.678 -4.733 1.893) 6.919 4.657 ( -8.880 -5.666 -0.427) 10.542 4.995 ( 3.409 -6.244 -4.481) 8.408 5.633 ( 4.321 0.153 4.022) 5.905 6.025 ( 1.828 0.863 0.268) 2.039 6.336 ( -3.095 1.017 -0.829) 3.362 6.414 ( 0.954 -2.441 0.048) 2.621 9.442 ( -4.066 0.901 -0.291) 4.175 9.937 ( 1.907 -2.922 0.925) 3.610 10.549 ( 2.334 -2.819 -0.489) 3.692 10.777 ( -6.289 -1.467 -2.156) 6.808 11.080 ( -4.471 0.257 0.269) 4.486 11.683 ( -0.038 2.976 -1.248) 3.227 ======================= Grid point 110 (80/126) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( -0.324 -5.977 -7.815) 9.844 2.030 ( 2.469 -7.048 -10.339) 12.754 2.183 ( -0.979 1.250 2.982) 3.378 2.454 ( -3.476 -0.425 -1.547) 3.829 2.662 ( 0.658 -3.298 3.970) 5.203 2.768 ( 2.393 -4.312 -6.707) 8.324 3.056 ( 1.543 0.031 2.533) 2.966 3.334 ( -3.546 -4.707 4.287) 7.287 3.789 ( 1.608 -3.965 4.932) 6.530 4.471 ( -0.535 -3.496 -7.554) 8.341 5.098 ( 0.479 12.722 1.412) 12.809 5.681 ( -0.316 -1.348 6.133) 6.287 6.002 ( -0.288 -1.921 0.310) 1.967 6.332 ( 0.346 -3.875 -0.017) 3.891 6.428 ( -0.029 5.687 -0.415) 5.702 9.536 ( -0.457 6.306 -2.472) 6.789 9.906 ( 1.792 -1.582 1.309) 2.726 10.422 ( -2.338 -4.026 -0.454) 4.677 10.888 ( 0.054 10.011 -2.953) 10.438 11.168 ( 1.573 4.964 -4.099) 6.627 11.668 ( -0.597 -1.781 -1.064) 2.159 ======================= Grid point 111 (81/126) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 3.259 0.427 -15.449) 15.795 1.740 ( -7.849 -12.235 -15.258) 21.074 2.217 ( 4.869 -1.081 -3.124) 5.885 2.350 ( -4.199 0.525 1.607) 4.527 2.560 ( -1.206 -3.695 -0.474) 3.916 2.799 ( 6.486 -4.396 -3.813) 8.714 3.034 ( -2.485 -0.254 9.052) 9.390 3.245 ( 1.152 -0.670 5.170) 5.339 3.747 ( 4.087 -6.018 6.204) 9.561 4.455 ( 2.302 -1.558 -6.330) 6.914 5.346 ( -0.900 10.234 -0.038) 10.273 5.625 ( -4.213 -0.026 7.149) 8.298 5.958 ( 0.913 -1.651 0.256) 1.904 6.283 ( 4.024 -5.603 -0.237) 6.903 6.522 ( -1.999 4.943 0.781) 5.389 9.618 ( -3.933 6.094 -1.878) 7.492 9.942 ( 3.816 -3.100 1.901) 5.272 10.331 ( -0.144 -0.807 -1.855) 2.028 11.060 ( -3.611 8.925 -3.304) 10.178 11.315 ( 1.738 3.766 -7.707) 8.752 11.580 ( -2.351 -1.981 -0.881) 3.198 ======================= Grid point 112 (82/126) ======================= q-point: (-0.47 -0.13 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( -1.001 -4.010 -15.691) 16.226 1.687 ( 11.419 7.967 -15.249) 20.649 2.243 ( 0.615 -3.353 -0.113) 3.411 2.363 ( 2.753 3.108 0.120) 4.154 2.572 ( 4.019 2.308 -2.633) 5.330 2.754 ( 1.561 -7.167 -0.808) 7.379 3.024 ( -1.088 2.385 6.392) 6.909 3.297 ( 4.143 -1.013 5.698) 7.117 3.723 ( 4.638 -4.273 6.065) 8.750 4.460 ( 1.999 -2.399 -6.218) 6.958 5.342 ( -10.986 1.263 -0.270) 11.061 5.619 ( 0.868 3.424 7.253) 8.068 5.983 ( 1.591 0.053 1.058) 1.911 6.268 ( 5.423 -4.501 -0.832) 7.096 6.522 ( -4.930 1.997 0.671) 5.361 9.631 ( -5.972 4.503 -2.399) 7.855 9.898 ( 1.373 -4.185 2.305) 4.971 10.376 ( 3.344 -0.089 -1.531) 3.679 11.063 ( -8.933 3.580 -3.500) 10.240 11.276 ( -5.313 -1.263 -7.255) 9.081 11.602 ( 2.583 1.940 -1.295) 3.481 ======================= Grid point 116 (83/126) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( -2.839 5.301 5.224) 7.966 1.755 ( -7.896 7.809 -9.324) 14.500 2.116 ( 3.509 -6.366 3.113) 7.907 2.229 ( 1.924 -4.539 0.490) 4.955 2.388 ( 2.651 -2.777 0.384) 3.858 2.662 ( 9.350 -3.661 7.071) 12.281 2.921 ( 5.986 -7.605 4.319) 10.598 3.149 ( 3.288 -4.144 -8.775) 10.246 4.071 ( -3.436 4.118 0.922) 5.442 4.736 ( -11.227 10.114 8.244) 17.214 5.361 ( -2.159 4.452 -6.456) 8.134 5.634 ( 0.099 -2.658 -3.534) 4.423 6.009 ( 1.111 -0.726 -0.734) 1.517 6.264 ( 4.614 -4.637 0.003) 6.542 6.505 ( -2.336 3.025 1.132) 3.986 9.394 ( 0.717 -0.592 1.533) 1.793 10.203 ( -4.228 4.338 -0.470) 6.075 10.449 ( -3.526 2.135 -1.086) 4.263 10.768 ( 4.396 -2.610 2.119) 5.534 11.168 ( 0.889 -1.943 1.028) 2.371 11.538 ( -1.058 1.352 0.575) 1.810 ======================= Grid point 119 (84/126) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -0.913 -0.317 -23.285) 23.306 1.202 ( 1.459 -15.226 -21.257) 26.189 1.612 ( -0.648 -18.293 -26.319) 32.059 2.404 ( 0.309 -0.321 0.508) 0.676 2.456 ( -0.359 -5.036 1.291) 5.211 2.747 ( 0.108 3.402 5.382) 6.368 3.280 ( 1.171 4.140 9.063) 10.032 3.351 ( -1.489 -1.827 8.019) 8.358 3.736 ( 0.343 -3.384 8.475) 9.132 4.369 ( -0.022 2.181 -6.135) 6.511 5.531 ( -0.067 7.203 -2.885) 7.760 5.838 ( 1.755 2.847 6.533) 7.340 5.944 ( -3.111 -2.293 1.901) 4.307 6.069 ( 1.414 -8.578 1.413) 8.808 6.660 ( 0.008 5.060 0.063) 5.061 9.781 ( -0.566 8.164 -2.599) 8.586 9.883 ( 0.989 -1.179 2.735) 3.138 10.326 ( -0.686 3.118 -2.634) 4.139 11.136 ( 0.118 2.594 -9.409) 9.761 11.184 ( 0.439 0.812 -6.730) 6.793 11.537 ( -0.296 -3.588 1.523) 3.909 ======================= Grid point 123 (85/126) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 3.612 -0.028 -3.246) 4.856 1.873 ( 4.565 1.877 3.733) 6.188 1.988 ( -5.452 -5.457 -1.446) 7.848 2.140 ( -3.141 -4.475 -1.733) 5.736 2.377 ( 1.462 -3.673 2.248) 4.548 2.602 ( -1.193 -6.008 -5.782) 8.423 2.808 ( -3.216 -7.102 -4.687) 9.097 3.081 ( -2.565 -5.279 10.344) 11.893 4.126 ( 1.214 4.212 -1.823) 4.747 4.929 ( 8.357 11.937 -7.467) 16.374 5.379 ( -3.341 9.056 7.090) 11.977 5.614 ( 0.736 -3.473 1.607) 3.897 5.998 ( -0.643 -3.681 -1.221) 3.931 6.183 ( -2.430 -3.528 1.233) 4.457 6.548 ( 1.101 2.880 -0.783) 3.181 9.389 ( 0.093 -0.223 -0.434) 0.497 10.240 ( -0.216 7.279 -2.463) 7.688 10.540 ( 5.696 0.867 4.249) 7.159 10.702 ( -3.389 -3.004 -0.389) 4.545 11.121 ( -1.763 -1.565 -2.588) 3.501 11.576 ( 1.594 1.954 0.841) 2.658 ======================= Grid point 124 (86/126) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( -2.670 2.690 -4.723) 6.056 1.807 ( -1.297 -0.121 -4.167) 4.366 1.973 ( 5.365 -0.943 1.999) 5.803 2.036 ( 3.330 -5.185 -1.348) 6.308 2.330 ( 0.324 -2.041 0.986) 2.290 2.587 ( 3.071 -3.282 -6.411) 7.830 2.722 ( 2.602 -1.022 3.161) 4.220 2.960 ( 1.147 -1.986 9.894) 10.157 4.185 ( -1.682 1.668 -2.412) 3.381 5.201 ( -3.801 4.512 -4.641) 7.506 5.429 ( -5.329 4.532 2.784) 7.530 5.557 ( 0.712 -0.953 1.900) 2.242 5.938 ( 3.470 -2.162 0.617) 4.135 6.121 ( 1.207 -2.070 -0.006) 2.396 6.591 ( -1.160 1.062 -0.848) 1.787 9.389 ( 0.177 -0.235 0.065) 0.301 10.375 ( -2.723 6.945 -1.559) 7.621 10.517 ( -2.891 -3.018 -0.851) 4.265 10.662 ( 3.250 -2.697 2.924) 5.137 11.094 ( 2.672 -0.955 0.317) 2.855 11.622 ( -1.851 1.373 0.504) 2.359 ======================= Grid point 125 (87/126) ======================= q-point: (-0.26 -0.14 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( -0.904 -3.306 -4.752) 5.859 1.900 ( -3.149 -6.413 7.449) 10.321 2.028 ( 7.860 5.495 -2.035) 9.804 2.149 ( 4.988 5.134 -1.149) 7.250 2.374 ( 6.104 -0.083 -0.656) 6.139 2.554 ( 1.981 -1.194 -4.438) 5.004 2.834 ( 7.628 2.787 -5.044) 9.560 3.075 ( 5.614 3.532 9.949) 11.958 4.122 ( -4.590 -1.380 -1.941) 5.171 4.946 ( -11.240 -8.689 -7.332) 15.987 5.346 ( -9.057 2.882 7.031) 11.822 5.641 ( 3.535 0.768 1.411) 3.883 6.006 ( 3.894 -1.305 1.330) 4.317 6.173 ( 3.242 3.753 -0.679) 5.006 6.541 ( -3.374 -1.120 -1.239) 3.765 9.387 ( 0.099 -0.035 -0.641) 0.650 10.270 ( -7.368 -2.211 2.160) 7.990 10.514 ( 0.309 -1.365 -2.134) 2.552 10.677 ( 1.235 2.742 -1.481) 3.352 11.160 ( 3.184 -0.332 2.511) 4.068 11.563 ( -2.653 -0.851 -1.020) 2.967 ======================= Grid point 138 (88/126) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( -2.402 18.374 0.000) 18.530 1.503 ( 0.312 19.771 0.000) 19.773 1.960 ( 2.281 12.296 0.000) 12.505 2.278 ( 1.212 -3.417 -0.000) 3.625 2.517 ( -0.434 -1.293 -0.000) 1.364 2.841 ( -2.865 5.120 0.000) 5.867 3.323 ( -0.554 -1.597 -0.000) 1.690 3.430 ( 4.449 -1.036 -0.000) 4.568 3.896 ( -2.961 -2.123 0.000) 3.644 4.225 ( 0.578 4.055 0.000) 4.096 5.240 ( 0.682 -6.379 -0.000) 6.415 5.798 ( 0.009 -4.367 -0.000) 4.367 6.135 ( 1.465 -0.811 -0.000) 1.674 6.308 ( -2.910 0.769 0.000) 3.010 6.365 ( 0.602 -2.071 -0.000) 2.156 9.348 ( -0.316 -0.060 0.000) 0.321 9.966 ( 0.747 -0.239 -0.000) 0.784 10.412 ( 0.334 5.207 0.000) 5.217 10.795 ( -1.710 -7.768 -0.000) 7.954 11.016 ( 1.768 1.134 -0.000) 2.101 11.707 ( -0.541 0.554 0.000) 0.775 ======================= Grid point 139 (89/126) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( -4.421 6.291 0.000) 7.690 1.914 ( 6.559 7.791 0.000) 10.185 2.046 ( 3.476 3.018 -0.000) 4.603 2.266 ( -0.207 -4.339 -0.000) 4.344 2.555 ( -5.642 8.692 0.000) 10.363 2.820 ( -7.325 3.507 0.000) 8.121 3.116 ( -11.550 -6.149 0.000) 13.085 3.448 ( -3.561 -1.091 0.000) 3.725 3.858 ( 3.726 -1.277 -0.000) 3.938 4.425 ( 5.960 9.584 0.000) 11.287 5.191 ( 6.901 -5.745 -0.000) 8.979 5.691 ( 0.004 -5.664 -0.000) 5.664 6.152 ( 1.366 -0.939 -0.000) 1.657 6.249 ( -2.178 -0.539 0.000) 2.243 6.372 ( 0.768 0.770 0.000) 1.087 9.363 ( -0.325 2.222 0.000) 2.246 10.027 ( 5.567 -0.264 -0.000) 5.573 10.483 ( -0.767 0.131 0.000) 0.779 10.674 ( -0.374 0.138 0.000) 0.398 11.137 ( 6.195 2.826 -0.000) 6.810 11.646 ( -5.942 0.521 0.000) 5.965 ======================= Grid point 140 (90/126) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -3.652 1.003 0.000) 3.788 2.003 ( -3.757 -2.439 0.000) 4.479 2.150 ( -4.634 -0.907 0.000) 4.722 2.217 ( -0.833 4.522 0.000) 4.598 2.548 ( -7.529 6.213 0.000) 9.761 2.710 ( -10.748 0.659 0.000) 10.768 2.818 ( -2.548 0.817 0.000) 2.676 3.289 ( -3.477 -5.175 -0.000) 6.234 3.934 ( 5.003 -1.306 -0.000) 5.170 4.781 ( 7.999 9.006 0.000) 12.045 5.255 ( 9.816 -5.645 -0.000) 11.323 5.565 ( -0.881 -6.331 -0.000) 6.392 6.096 ( -0.529 -5.043 -0.000) 5.071 6.238 ( -3.909 5.750 0.000) 6.953 6.437 ( 3.448 0.607 -0.000) 3.501 9.407 ( -0.842 2.843 0.000) 2.965 10.152 ( 7.352 -2.521 -0.000) 7.772 10.415 ( -0.483 -1.934 -0.000) 1.993 10.757 ( -0.466 6.350 0.000) 6.367 11.349 ( 5.482 4.239 -0.000) 6.930 11.509 ( -6.593 -0.553 0.000) 6.617 ======================= Grid point 141 (91/126) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( -3.246 5.573 0.000) 6.449 1.835 ( -2.611 2.793 0.000) 3.824 2.053 ( -4.166 0.940 0.000) 4.271 2.229 ( -2.870 4.437 0.000) 5.285 2.486 ( -11.012 1.227 0.000) 11.080 2.670 ( -0.836 11.757 0.000) 11.787 2.838 ( 0.025 -3.641 -0.000) 3.641 3.206 ( 2.589 -0.225 -0.000) 2.598 3.971 ( 3.302 -3.725 -0.000) 4.978 4.987 ( 1.568 -1.495 -0.000) 2.166 5.307 ( 6.412 -8.287 -0.000) 10.477 5.462 ( 3.248 -1.214 -0.000) 3.467 6.002 ( -0.976 -1.715 -0.000) 1.973 6.281 ( -3.521 5.367 0.000) 6.419 6.492 ( 2.316 -1.623 -0.000) 2.828 9.433 ( -1.797 2.288 0.000) 2.909 10.120 ( 1.761 -7.495 -0.000) 7.699 10.496 ( 5.858 2.063 -0.000) 6.211 10.850 ( -2.463 4.814 0.000) 5.407 11.273 ( -10.421 -0.576 0.000) 10.437 11.560 ( 4.312 1.377 -0.000) 4.526 ======================= Grid point 143 (92/126) ======================= q-point: ( 0.17 -0.17 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 0.532 3.141 0.000) 3.185 1.966 ( -2.207 -0.262 0.000) 2.222 2.146 ( 1.821 8.789 0.000) 8.975 2.235 ( -3.840 6.335 0.000) 7.408 2.471 ( -0.914 6.215 0.000) 6.282 2.623 ( -3.454 -1.317 0.000) 3.697 2.968 ( 0.243 12.838 0.000) 12.840 3.295 ( 2.130 1.308 -0.000) 2.499 3.933 ( 2.761 -4.921 -0.000) 5.643 4.781 ( -10.195 -6.889 0.000) 12.304 5.230 ( 6.639 -10.890 -0.000) 12.754 5.591 ( 6.140 0.541 -0.000) 6.164 6.000 ( 0.883 1.274 0.000) 1.550 6.306 ( -2.116 2.977 0.000) 3.653 6.467 ( 0.180 -2.826 -0.000) 2.832 9.422 ( -2.887 1.143 0.000) 3.105 10.015 ( 1.772 -5.680 -0.000) 5.950 10.609 ( 3.406 -1.963 -0.000) 3.931 10.823 ( -5.094 0.139 0.000) 5.096 11.078 ( -5.750 -0.713 0.000) 5.794 11.632 ( -0.109 2.522 0.000) 2.524 ======================= Grid point 144 (93/126) ======================= q-point: ( 0.17 -0.17 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( -3.747 3.060 0.000) 4.838 1.813 ( -6.046 -3.088 0.000) 6.789 2.079 ( -8.038 -6.786 0.000) 10.520 2.196 ( 0.434 2.489 0.000) 2.526 2.599 ( -4.677 5.808 0.000) 7.457 2.810 ( 3.221 8.021 0.000) 8.643 3.209 ( -0.664 10.802 0.000) 10.822 3.326 ( 0.537 1.568 0.000) 1.657 3.916 ( 3.188 -3.441 -0.000) 4.691 4.420 ( -10.417 -5.548 0.000) 11.803 5.167 ( 5.835 -6.413 -0.000) 8.671 5.700 ( 5.178 -0.359 -0.000) 5.190 6.065 ( 2.193 1.622 -0.000) 2.728 6.322 ( 0.814 -0.178 -0.000) 0.833 6.403 ( -1.523 -1.935 -0.000) 2.463 9.374 ( -2.330 0.007 0.000) 2.330 9.967 ( 1.717 -2.768 -0.000) 3.257 10.540 ( -4.564 -2.249 0.000) 5.088 10.733 ( 1.380 -2.640 -0.000) 2.979 11.021 ( -0.754 0.011 0.000) 0.754 11.684 ( -1.059 3.625 0.000) 3.777 ======================= Grid point 148 (94/126) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( -0.086 -3.375 -6.135) 7.002 2.009 ( -0.164 4.796 4.415) 6.521 2.178 ( 1.223 4.339 0.015) 4.508 2.342 ( -2.405 3.234 7.903) 8.871 2.727 ( 5.726 -1.919 -2.931) 6.712 2.835 ( -2.555 1.234 -1.531) 3.224 3.152 ( -2.550 -5.486 -3.200) 6.844 3.400 ( 0.819 -3.701 0.212) 3.797 3.795 ( -0.064 -4.005 2.804) 4.889 4.588 ( -0.592 7.863 -1.180) 7.973 4.939 ( 0.822 -1.087 -4.178) 4.395 5.630 ( -0.358 -3.997 4.629) 6.126 6.048 ( 1.529 -2.526 -0.296) 2.967 6.336 ( -0.898 3.555 -0.440) 3.693 6.382 ( -0.658 -0.829 0.171) 1.072 9.448 ( -0.425 4.668 -0.205) 4.692 9.925 ( 1.869 -1.610 0.269) 2.482 10.492 ( -2.616 -2.591 0.214) 3.688 10.756 ( -0.533 7.038 -1.537) 7.224 11.108 ( 2.649 4.530 -0.825) 5.312 11.710 ( -0.760 -0.205 -1.136) 1.382 ======================= Grid point 149 (95/126) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -0.522 1.266 -10.268) 10.358 2.066 ( -3.165 -0.677 0.780) 3.329 2.208 ( -1.085 -1.090 -3.269) 3.613 2.301 ( -3.670 2.088 3.998) 5.815 2.683 ( -1.791 -4.842 -4.226) 6.672 2.837 ( -0.631 1.736 0.448) 1.901 2.948 ( -5.824 -2.068 5.529) 8.292 3.243 ( -2.061 -6.246 1.289) 6.703 3.781 ( 5.922 -5.014 2.873) 8.275 4.661 ( 6.030 -4.343 -6.260) 9.717 5.116 ( 2.602 10.362 0.095) 10.684 5.543 ( -2.344 -2.656 4.696) 5.882 6.009 ( 0.358 -3.121 -0.283) 3.155 6.364 ( 2.411 -1.870 -0.164) 3.056 6.408 ( -1.394 4.630 0.659) 4.880 9.524 ( -2.656 5.378 -0.599) 6.028 9.974 ( 5.459 -2.400 0.649) 5.999 10.389 ( -1.278 -2.363 -0.420) 2.719 10.917 ( -1.397 9.266 -1.680) 9.520 11.303 ( 4.521 6.563 -3.313) 8.631 11.635 ( -5.155 -1.088 -0.964) 5.356 ======================= Grid point 150 (96/126) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( -1.594 5.773 -13.406) 14.683 1.837 ( -2.419 -2.073 -8.604) 9.175 2.208 ( -4.302 0.909 4.009) 5.950 2.332 ( 3.552 1.878 0.490) 4.047 2.576 ( -1.683 -1.009 -2.270) 3.001 2.829 ( -1.945 -2.056 5.768) 6.425 2.857 ( 0.123 1.410 2.662) 3.014 3.213 ( 2.907 2.086 3.772) 5.199 3.779 ( 6.060 -7.691 2.070) 10.007 4.683 ( 7.738 -7.359 -6.444) 12.472 5.299 ( -6.205 5.194 -0.984) 8.151 5.445 ( 0.681 -0.163 5.769) 5.811 5.976 ( 0.924 -0.867 0.191) 1.282 6.373 ( 3.621 -3.630 -0.510) 5.152 6.449 ( -3.089 3.338 0.929) 4.642 9.559 ( -3.890 4.737 -0.620) 6.161 9.966 ( 1.922 -5.620 1.443) 6.112 10.401 ( 3.788 0.363 -1.409) 4.058 11.013 ( -5.304 5.887 -1.713) 8.106 11.409 ( -6.964 -0.119 -5.138) 8.656 11.562 ( 1.480 3.608 -0.038) 3.900 ======================= Grid point 151 (97/126) ======================= q-point: (-0.62 -0.18 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( -2.098 -0.115 -10.605) 10.811 2.064 ( 1.512 3.986 -0.748) 4.329 2.148 ( 0.623 2.491 -2.233) 3.403 2.408 ( 1.022 3.719 1.357) 4.089 2.574 ( -1.473 -1.456 5.622) 5.991 2.774 ( 1.292 4.670 2.140) 5.297 3.015 ( 4.841 4.934 -4.082) 8.028 3.324 ( 3.355 0.567 2.271) 4.091 3.743 ( 5.787 -5.959 3.018) 8.838 4.674 ( 5.315 -6.603 -6.031) 10.403 5.097 ( -11.685 -1.475 -0.096) 11.778 5.549 ( 3.555 1.601 5.232) 6.525 5.997 ( 1.151 0.383 0.219) 1.233 6.371 ( 3.056 -2.853 -0.568) 4.220 6.417 ( -4.256 1.177 0.230) 4.422 9.543 ( -5.679 2.609 -0.874) 6.311 9.898 ( 1.895 -3.308 1.188) 3.993 10.479 ( 4.178 -1.861 -0.817) 4.646 10.930 ( -8.617 0.627 -1.991) 8.866 11.217 ( -8.462 -0.345 -2.218) 8.755 11.672 ( 1.184 2.886 -1.528) 3.474 ======================= Grid point 157 (98/126) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( -0.825 -0.534 -17.011) 17.039 1.829 ( 2.434 -12.286 -15.230) 19.718 2.167 ( -1.922 -4.014 -3.544) 5.690 2.412 ( -0.001 -2.202 -0.199) 2.211 2.565 ( -1.295 -6.395 1.356) 6.664 2.699 ( 2.337 -2.203 -4.590) 5.602 3.058 ( 0.526 0.871 6.150) 6.233 3.252 ( -2.173 -3.794 8.420) 9.488 3.691 ( 1.026 -5.515 6.818) 8.829 4.436 ( -0.130 0.018 -5.375) 5.376 5.353 ( 0.033 11.905 0.311) 11.909 5.670 ( 0.612 0.551 6.713) 6.764 5.966 ( -1.495 -1.746 0.327) 2.322 6.225 ( 0.847 -6.670 -0.509) 6.743 6.542 ( 0.003 5.429 0.816) 5.490 9.676 ( -0.951 6.948 -1.929) 7.273 9.871 ( 2.055 -1.903 1.956) 3.417 10.357 ( -1.657 -1.853 -1.499) 2.903 11.103 ( -0.102 10.709 -4.052) 11.450 11.271 ( 1.375 4.917 -7.321) 8.925 11.617 ( -0.707 -3.339 -1.609) 3.773 ======================= Grid point 158 (99/126) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 3.158 4.173 -21.226) 21.862 1.519 ( -1.145 -7.130 -18.512) 19.871 2.136 ( 8.058 -6.402 -10.701) 14.847 2.363 ( -1.947 0.554 2.005) 2.849 2.493 ( 4.337 -2.859 -0.138) 5.197 2.702 ( 2.197 -3.501 -1.472) 4.388 3.065 ( -2.631 2.379 10.042) 10.650 3.213 ( 3.728 -2.278 8.556) 9.607 3.631 ( 4.059 -4.782 7.543) 9.810 4.449 ( -0.381 0.432 -3.926) 3.968 5.509 ( -4.230 4.740 0.813) 6.405 5.654 ( -5.002 3.506 5.439) 8.179 5.942 ( 2.152 -0.037 0.540) 2.219 6.152 ( 5.735 -6.844 -1.012) 8.986 6.604 ( -2.987 2.983 1.794) 4.587 9.732 ( -3.781 4.904 -0.271) 6.198 9.872 ( 1.487 -3.477 2.361) 4.458 10.346 ( -0.455 1.702 -2.066) 2.715 11.219 ( -6.093 6.373 -4.869) 10.072 11.355 ( -1.925 0.097 -10.084) 10.266 11.550 ( 1.970 -0.812 -1.310) 2.501 ======================= Grid point 166 (100/126) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -0.000 -0.000 -25.161) 25.161 1.016 ( -0.000 -0.000 -25.161) 25.161 1.373 ( -0.000 -0.000 -34.252) 34.252 2.399 ( 0.000 0.000 0.765) 0.765 2.399 ( 0.000 0.000 0.765) 0.765 2.787 ( 0.000 0.000 6.753) 6.753 3.329 ( 0.000 0.000 9.339) 9.339 3.329 ( 0.000 0.000 9.339) 9.339 3.697 ( 0.000 0.000 9.828) 9.828 4.395 ( -0.000 -0.000 -5.945) 5.945 5.613 ( -0.000 -0.000 -3.817) 3.817 5.912 ( -0.000 -0.000 -0.149) 0.149 5.912 ( -0.000 -0.000 -0.149) 0.149 5.926 ( 0.000 0.000 8.551) 8.551 6.717 ( 0.000 0.000 1.557) 1.557 9.870 ( 0.000 0.000 2.935) 2.935 9.870 ( 0.000 0.000 2.935) 2.935 10.402 ( -0.000 -0.000 -0.221) 0.221 11.158 ( -0.000 -0.000 -11.330) 11.330 11.158 ( -0.000 -0.000 -11.330) 11.330 11.503 ( 0.000 0.000 0.737) 0.737 ======================= Grid point 170 (101/126) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 3.902 1.523 -4.277) 5.987 1.864 ( -4.964 -4.113 -1.310) 6.578 1.939 ( -1.585 1.789 0.591) 2.462 2.042 ( -4.179 -4.567 -1.306) 6.326 2.323 ( 0.257 -1.334 0.141) 1.366 2.543 ( 0.981 0.135 -6.244) 6.322 2.723 ( -2.898 -1.404 0.119) 3.223 2.984 ( -3.221 -3.778 11.579) 12.598 4.186 ( 1.600 1.541 -2.323) 3.214 5.146 ( 7.719 8.581 -8.002) 14.044 5.497 ( 4.472 -0.483 7.207) 8.495 5.553 ( -4.581 -0.383 1.845) 4.954 5.929 ( -2.688 -2.051 -0.334) 3.397 6.123 ( -1.410 -1.976 0.173) 2.434 6.590 ( 1.298 1.164 -0.994) 2.007 9.387 ( 0.068 0.010 -0.188) 0.201 10.380 ( 2.589 6.031 -1.004) 6.639 10.529 ( 1.830 -3.013 -0.055) 3.525 10.641 ( -1.785 -1.383 1.196) 2.556 11.092 ( -2.330 -0.814 0.073) 2.469 11.620 ( 1.976 1.568 0.333) 2.544 ======================= Grid point 184 (102/126) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( -3.095 4.966 0.000) 5.852 1.816 ( 2.583 10.563 0.000) 10.874 2.006 ( -0.096 3.869 0.000) 3.870 2.247 ( 1.959 -1.828 -0.000) 2.679 2.635 ( -1.739 9.520 0.000) 9.678 2.897 ( 0.258 -0.114 -0.000) 0.282 3.276 ( -3.627 -3.749 -0.000) 5.217 3.430 ( 5.886 0.484 -0.000) 5.906 3.845 ( -2.652 -3.092 -0.000) 4.073 4.362 ( 0.066 9.934 0.000) 9.934 5.107 ( 0.775 -6.728 -0.000) 6.773 5.692 ( -0.248 -5.876 -0.000) 5.881 6.105 ( 2.457 -2.343 -0.000) 3.395 6.298 ( -2.095 0.448 0.000) 2.143 6.374 ( -0.856 1.042 0.000) 1.348 9.371 ( -0.352 2.480 0.000) 2.505 9.953 ( 1.514 -1.098 -0.000) 1.870 10.504 ( -1.338 2.456 0.000) 2.797 10.689 ( -1.431 -1.000 0.000) 1.746 11.046 ( 2.722 2.063 -0.000) 3.415 11.718 ( -0.803 0.445 0.000) 0.918 ======================= Grid point 185 (103/126) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( -3.072 -0.280 0.000) 3.084 2.008 ( 2.040 1.918 -0.000) 2.800 2.179 ( 1.556 6.152 0.000) 6.346 2.226 ( -1.116 0.831 0.000) 1.391 2.713 ( -7.370 6.582 0.000) 9.881 2.845 ( -3.389 -1.058 0.000) 3.550 2.982 ( -10.609 -6.929 0.000) 12.672 3.379 ( -4.559 -5.812 -0.000) 7.386 3.825 ( 5.362 -2.264 -0.000) 5.820 4.644 ( 5.023 10.446 0.000) 11.591 5.077 ( 7.281 -4.386 -0.000) 8.500 5.575 ( -0.224 -5.304 -0.000) 5.309 6.087 ( 1.377 -4.086 -0.000) 4.312 6.305 ( -2.595 4.507 0.000) 5.201 6.384 ( 1.491 0.112 -0.000) 1.495 9.429 ( -1.240 4.278 0.000) 4.454 10.010 ( 6.164 -1.461 -0.000) 6.334 10.441 ( -1.955 -2.829 -0.000) 3.439 10.763 ( -0.206 7.191 0.000) 7.194 11.212 ( 6.297 4.878 -0.000) 7.965 11.652 ( -5.868 0.008 0.000) 5.868 ======================= Grid point 186 (104/126) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( -2.296 6.716 0.000) 7.098 1.956 ( -6.533 -1.868 0.000) 6.795 2.140 ( -4.410 0.386 0.000) 4.427 2.276 ( -1.449 1.177 0.000) 1.867 2.660 ( -4.504 1.372 0.000) 4.708 2.719 ( -5.899 3.074 0.000) 6.652 2.836 ( -0.527 -0.182 0.000) 0.557 3.185 ( -0.620 -3.968 -0.000) 4.016 3.883 ( 5.487 -4.108 -0.000) 6.855 4.875 ( 7.936 -1.886 -0.000) 8.157 5.199 ( 4.852 2.371 -0.000) 5.400 5.450 ( -1.623 -4.801 -0.000) 5.068 6.014 ( -0.169 -3.026 -0.000) 3.031 6.350 ( -3.089 5.021 0.000) 5.895 6.432 ( 3.389 -1.257 -0.000) 3.615 9.476 ( -2.423 3.933 0.000) 4.620 10.066 ( 3.908 -5.389 -0.000) 6.657 10.405 ( 2.680 0.429 -0.000) 2.714 10.896 ( -2.128 7.057 0.000) 7.371 11.444 ( 3.268 5.135 0.000) 6.087 11.492 ( -7.020 -0.992 0.000) 7.090 ======================= Grid point 188 (105/126) ======================= q-point: ( 0.22 0.78 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( -6.701 2.631 0.000) 7.199 1.965 ( 3.065 6.392 0.000) 7.089 2.083 ( -0.811 4.651 0.000) 4.721 2.331 ( -1.151 3.617 0.000) 3.796 2.517 ( -4.663 2.447 0.000) 5.266 2.699 ( -3.411 -4.598 -0.000) 5.725 2.927 ( 3.870 9.528 0.000) 10.284 3.237 ( 3.322 2.867 -0.000) 4.388 3.865 ( 4.132 -6.759 -0.000) 7.922 4.890 ( 2.684 -7.451 -0.000) 7.920 5.165 ( -3.872 -5.015 -0.000) 6.336 5.468 ( 5.715 1.094 -0.000) 5.819 5.988 ( 0.531 0.046 -0.000) 0.533 6.367 ( -3.487 3.169 0.000) 4.711 6.443 ( 2.110 -3.036 -0.000) 3.697 9.488 ( -3.631 3.096 0.000) 4.772 9.983 ( 1.414 -6.000 -0.000) 6.164 10.513 ( 5.415 -0.327 -0.000) 5.425 10.923 ( -5.031 2.244 0.000) 5.508 11.253 ( -10.492 -1.114 0.000) 10.551 11.613 ( 1.881 3.702 0.000) 4.152 ======================= Grid point 190 (106/126) ======================= q-point: ( 0.22 -0.22 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 1.295 1.932 0.000) 2.326 1.952 ( -3.675 -0.473 0.000) 3.705 2.229 ( -4.580 1.095 0.000) 4.709 2.259 ( -5.737 -4.475 0.000) 7.276 2.603 ( 3.523 10.502 0.000) 11.077 2.754 ( 1.573 7.969 0.000) 8.123 3.190 ( 3.463 7.153 0.000) 7.948 3.322 ( 0.177 2.066 0.000) 2.073 3.830 ( 5.177 -4.917 -0.000) 7.140 4.659 ( -11.508 -4.965 0.000) 12.533 5.047 ( 4.948 -6.578 -0.000) 8.232 5.589 ( 5.466 -0.479 -0.000) 5.487 6.023 ( 1.733 1.111 -0.000) 2.058 6.344 ( -2.600 0.797 0.000) 2.720 6.413 ( 0.574 -2.291 -0.000) 2.362 9.444 ( -4.538 0.892 0.000) 4.625 9.929 ( 2.062 -2.597 -0.000) 3.316 10.554 ( 2.214 -3.214 -0.000) 3.903 10.799 ( -6.350 -1.784 0.000) 6.595 11.077 ( -5.492 0.772 0.000) 5.546 11.696 ( -0.150 3.014 0.000) 3.018 ======================= Grid point 195 (107/126) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( -0.384 1.138 -11.712) 11.774 2.087 ( -0.052 3.469 4.774) 5.902 2.197 ( 1.722 -2.835 -5.041) 6.034 2.402 ( -4.750 1.794 6.755) 8.451 2.627 ( 6.085 -6.324 -1.387) 8.885 2.846 ( 1.095 -1.555 -1.595) 2.482 3.052 ( -2.536 -3.616 -0.327) 4.428 3.281 ( -2.696 -7.694 0.515) 8.169 3.697 ( 1.587 -5.721 4.553) 7.482 4.600 ( -0.347 -4.135 -5.816) 7.144 5.086 ( 0.375 12.732 0.131) 12.739 5.569 ( -0.035 -1.761 5.254) 5.542 6.002 ( 0.230 -2.023 -0.163) 2.042 6.337 ( -0.148 -3.342 -0.407) 3.370 6.427 ( -0.245 4.663 0.383) 4.685 9.564 ( -0.792 6.551 -0.780) 6.645 9.887 ( 2.362 -2.157 0.790) 3.295 10.431 ( -2.572 -3.196 -0.438) 4.126 10.935 ( -0.262 10.437 -1.936) 10.618 11.232 ( 2.172 7.469 -2.627) 8.211 11.696 ( -0.813 -1.197 -1.625) 2.176 ======================= Grid point 196 (108/126) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 1.106 5.374 -15.387) 16.336 1.975 ( -7.912 -7.000 -9.018) 13.890 2.234 ( 4.871 2.106 0.367) 5.320 2.303 ( -4.396 -1.080 3.611) 5.791 2.577 ( 2.138 -5.204 -1.050) 5.723 2.829 ( 1.275 -1.120 2.026) 2.642 2.908 ( -5.151 -3.084 2.462) 6.490 3.143 ( 3.728 -3.217 5.309) 7.241 3.653 ( 5.913 -7.431 3.563) 10.143 4.560 ( 4.142 -4.446 -4.625) 7.637 5.333 ( 0.578 9.178 1.575) 9.330 5.525 ( -5.600 1.703 3.124) 6.635 5.958 ( 0.519 -1.856 -0.073) 1.928 6.293 ( 3.831 -4.858 -0.786) 6.237 6.499 ( -1.724 4.004 1.415) 4.584 9.634 ( -3.521 5.253 -0.249) 6.328 9.912 ( 3.544 -3.643 1.259) 5.236 10.362 ( 0.114 -0.206 -1.252) 1.274 11.112 ( -4.146 9.610 -2.033) 10.662 11.437 ( 2.710 6.152 -5.019) 8.389 11.606 ( -4.319 -1.639 -1.528) 4.866 ======================= Grid point 197 (109/126) ======================= q-point: (-0.57 -0.23 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( -6.232 -2.166 -15.763) 17.088 1.935 ( 8.246 8.696 -10.665) 16.043 2.195 ( -3.294 -1.845 3.622) 5.232 2.364 ( 3.325 1.806 0.538) 3.822 2.561 ( 2.731 -2.212 4.229) 5.498 2.757 ( -0.022 -1.042 0.232) 1.067 2.934 ( 3.184 4.169 2.826) 5.959 3.220 ( 6.604 -2.521 2.465) 7.486 3.622 ( 6.044 -6.446 4.256) 9.808 4.562 ( 4.683 -4.214 -4.484) 7.733 5.338 ( -10.051 -0.344 1.030) 10.109 5.511 ( -0.940 5.135 3.644) 6.366 5.971 ( 1.562 0.067 0.361) 1.604 6.288 ( 4.993 -4.097 -1.148) 6.560 6.501 ( -3.824 1.688 1.341) 4.390 9.654 ( -4.844 4.281 -0.419) 6.478 9.864 ( 1.435 -4.040 1.294) 4.478 10.402 ( 2.939 -0.484 -1.086) 3.171 11.115 ( -9.337 4.052 -1.994) 10.372 11.391 ( -8.137 -1.132 -4.653) 9.441 11.636 ( 2.338 2.952 -1.942) 4.237 ======================= Grid point 204 (110/126) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( -0.979 3.451 -21.757) 22.051 1.575 ( 1.429 -11.437 -18.701) 21.968 2.032 ( -0.662 -7.720 -17.146) 18.816 2.388 ( 1.403 -0.531 1.315) 1.995 2.439 ( -1.463 -5.215 0.457) 5.436 2.678 ( 0.407 0.019 0.501) 0.646 3.099 ( 0.259 2.671 9.912) 10.268 3.175 ( -0.626 -3.538 10.627) 11.218 3.582 ( 0.234 -4.775 8.041) 9.355 4.456 ( -0.011 1.355 -3.036) 3.325 5.543 ( -0.214 5.886 3.549) 6.877 5.725 ( 0.906 5.644 2.578) 6.271 5.931 ( -1.512 -1.550 0.204) 2.175 6.070 ( 0.811 -8.535 -1.288) 8.670 6.635 ( 0.001 3.509 2.328) 4.211 9.786 ( -1.141 3.506 0.962) 3.810 9.835 ( 1.391 -1.474 2.328) 3.086 10.365 ( -0.367 2.457 -1.569) 2.938 11.292 ( -0.386 7.416 -6.676) 9.986 11.351 ( 0.936 2.650 -9.929) 10.319 11.539 ( -0.429 -3.955 -1.945) 4.428 ======================= Grid point 231 (111/126) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( -0.596 -1.177 -0.000) 1.319 1.963 ( 1.665 3.870 0.000) 4.213 2.175 ( -2.004 8.297 0.000) 8.535 2.240 ( -0.265 1.612 0.000) 1.634 2.768 ( 3.427 1.283 -0.000) 3.659 2.854 ( 2.046 -2.108 -0.000) 2.938 3.172 ( -7.012 -6.287 0.000) 9.418 3.408 ( 3.097 -3.333 -0.000) 4.550 3.764 ( -0.522 -4.966 -0.000) 4.994 4.597 ( -0.614 11.053 0.000) 11.070 4.988 ( 0.985 -3.445 -0.000) 3.583 5.580 ( -0.327 -4.803 -0.000) 4.814 6.052 ( 1.751 -2.614 -0.000) 3.146 6.341 ( -1.011 3.288 0.000) 3.440 6.380 ( -0.907 -0.551 0.000) 1.061 9.449 ( -0.487 5.182 0.000) 5.204 9.922 ( 2.141 -1.885 -0.000) 2.853 10.491 ( -2.919 -2.351 0.000) 3.748 10.771 ( -0.792 7.409 0.000) 7.451 11.116 ( 3.213 5.231 0.000) 6.139 11.722 ( -0.925 -0.047 0.000) 0.926 ======================= Grid point 232 (112/126) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( -2.358 5.599 0.000) 6.076 2.021 ( -0.240 0.365 0.000) 0.437 2.228 ( -3.612 0.035 0.000) 3.612 2.276 ( 0.712 1.821 0.000) 1.955 2.733 ( -0.770 -5.850 -0.000) 5.901 2.851 ( -8.663 -2.906 0.000) 9.137 2.870 ( -1.845 2.166 0.000) 2.845 3.227 ( -3.301 -8.667 -0.000) 9.275 3.754 ( 6.860 -5.006 -0.000) 8.493 4.724 ( 6.111 -3.566 -0.000) 7.075 5.117 ( 2.917 9.070 0.000) 9.528 5.494 ( -2.069 -2.424 -0.000) 3.187 6.012 ( 0.297 -3.233 -0.000) 3.247 6.367 ( 2.580 -1.916 -0.000) 3.213 6.400 ( -1.752 4.618 0.000) 4.940 9.529 ( -2.700 5.392 0.000) 6.030 9.967 ( 5.394 -2.794 -0.000) 6.075 10.393 ( -1.196 -1.782 -0.000) 2.146 10.934 ( -1.554 9.458 0.000) 9.585 11.335 ( 5.129 7.202 0.000) 8.842 11.645 ( -5.874 -0.764 0.000) 5.923 ======================= Grid point 234 (113/126) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( -2.348 8.400 0.000) 8.722 1.932 ( -4.130 -0.020 0.000) 4.130 2.150 ( -4.275 0.114 0.000) 4.277 2.305 ( 2.495 2.269 -0.000) 3.373 2.602 ( -2.106 -4.678 -0.000) 5.130 2.764 ( -3.305 -2.651 0.000) 4.237 2.843 ( 2.845 3.755 0.000) 4.711 3.165 ( 3.905 1.540 -0.000) 4.197 3.761 ( 6.239 -7.954 -0.000) 10.109 4.749 ( 8.303 -8.057 -0.000) 11.570 5.318 ( -6.862 6.364 0.000) 9.359 5.379 ( 1.249 -1.316 -0.000) 1.814 5.974 ( 0.851 -0.987 -0.000) 1.303 6.380 ( 3.507 -3.339 -0.000) 4.842 6.438 ( -2.797 3.166 0.000) 4.225 9.564 ( -3.737 4.677 0.000) 5.987 9.953 ( 1.853 -5.595 -0.000) 5.894 10.415 ( 3.830 0.326 -0.000) 3.844 11.030 ( -5.467 6.053 0.000) 8.156 11.463 ( -9.586 -1.405 0.000) 9.688 11.560 ( 3.298 5.615 0.000) 6.511 ======================= Grid point 236 (114/126) ======================= q-point: ( 0.28 0.72 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -6.339 1.457 0.000) 6.505 1.997 ( -1.337 -0.229 0.000) 1.356 2.255 ( 3.165 6.757 0.000) 7.461 2.329 ( -1.900 -2.481 -0.000) 3.125 2.545 ( 1.479 1.914 0.000) 2.419 2.730 ( 0.751 6.715 0.000) 6.756 3.075 ( 7.387 4.358 -0.000) 8.577 3.294 ( 3.047 1.899 -0.000) 3.590 3.713 ( 6.294 -7.266 -0.000) 9.612 4.735 ( 4.716 -6.711 -0.000) 8.202 5.101 ( -10.861 -1.770 0.000) 11.004 5.495 ( 3.430 1.483 -0.000) 3.737 5.995 ( 1.240 0.492 -0.000) 1.334 6.377 ( 2.708 -2.787 -0.000) 3.885 6.413 ( -3.653 1.130 0.000) 3.824 9.550 ( -5.690 2.628 0.000) 6.268 9.887 ( 1.979 -3.115 -0.000) 3.690 10.487 ( 4.027 -2.147 -0.000) 4.564 10.949 ( -8.498 0.679 0.000) 8.525 11.238 ( -9.702 -0.181 0.000) 9.703 11.688 ( 0.987 3.064 0.000) 3.220 ======================= Grid point 243 (115/126) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( -0.964 4.231 -16.854) 17.404 2.069 ( 1.806 -9.034 -8.600) 12.603 2.155 ( 0.051 2.728 1.832) 3.287 2.389 ( -2.131 -2.568 3.893) 5.127 2.514 ( 1.350 -4.702 2.180) 5.355 2.791 ( 2.582 -2.644 -2.105) 4.253 2.999 ( 0.372 -2.523 0.824) 2.680 3.118 ( -4.461 -7.745 3.822) 9.720 3.570 ( 1.419 -6.571 5.769) 8.858 4.519 ( -0.046 -3.085 -3.420) 4.605 5.329 ( -0.236 9.396 2.177) 9.648 5.581 ( 0.720 3.888 2.615) 4.741 5.964 ( -0.803 -1.877 0.056) 2.042 6.244 ( 0.359 -5.829 -1.232) 5.968 6.517 ( -0.055 4.136 1.559) 4.421 9.691 ( -1.373 5.428 -0.147) 5.601 9.841 ( 2.344 -2.261 1.151) 3.454 10.381 ( -1.412 -1.339 -0.957) 2.169 11.160 ( -0.102 11.343 -2.025) 11.522 11.387 ( 1.314 7.329 -4.706) 8.808 11.661 ( -0.736 -2.322 -2.562) 3.535 ======================= Grid point 244 (116/126) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 4.784 4.173 -13.578) 14.988 1.837 ( -4.568 -5.025 -16.295) 17.653 2.221 ( 1.903 -2.080 0.435) 2.853 2.322 ( -1.225 2.030 2.109) 3.173 2.483 ( 4.514 -4.003 1.907) 6.328 2.773 ( -0.669 -3.091 -3.980) 5.083 2.898 ( -0.470 2.114 7.015) 7.342 3.080 ( 6.623 -3.962 4.555) 8.961 3.508 ( 4.950 -6.004 5.411) 9.477 4.498 ( 1.776 -1.765 -1.509) 2.923 5.426 ( -0.773 1.188 5.415) 5.597 5.636 ( -8.568 7.426 -1.231) 11.405 5.936 ( 1.576 -0.321 0.160) 1.616 6.179 ( 5.387 -5.922 -1.708) 8.186 6.563 ( -2.180 2.204 2.270) 3.843 9.726 ( -2.457 3.756 0.538) 4.520 9.837 ( 1.520 -3.459 1.338) 4.008 10.374 ( -0.141 1.041 -0.995) 1.447 11.285 ( -6.954 7.050 -2.125) 10.128 11.516 ( -3.056 0.580 -6.739) 7.423 11.590 ( 1.209 0.893 -2.274) 2.726 ======================= Grid point 252 (117/126) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( -0.000 -0.000 -20.883) 20.883 1.444 ( -0.000 -0.000 -20.883) 20.883 1.936 ( -0.000 -0.000 -25.061) 25.061 2.383 ( 0.000 0.000 1.005) 1.005 2.383 ( 0.000 0.000 1.005) 1.005 2.683 ( 0.000 0.000 2.898) 2.898 3.133 ( 0.000 0.000 11.304) 11.304 3.133 ( 0.000 0.000 11.304) 11.304 3.527 ( 0.000 0.000 8.440) 8.440 4.472 ( -0.000 -0.000 -2.167) 2.167 5.594 ( 0.000 0.000 7.010) 7.010 5.861 ( -0.000 -0.000 -2.967) 2.967 5.914 ( -0.000 -0.000 -0.030) 0.030 5.914 ( -0.000 -0.000 -0.030) 0.030 6.673 ( 0.000 0.000 3.128) 3.128 9.819 ( 0.000 0.000 2.440) 2.440 9.819 ( 0.000 0.000 2.440) 2.440 10.405 ( -0.000 -0.000 -0.090) 0.090 11.375 ( -0.000 -0.000 -11.403) 11.403 11.375 ( -0.000 -0.000 -11.403) 11.403 11.488 ( 0.000 0.000 0.850) 0.850 ======================= Grid point 279 (118/126) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( -0.666 5.767 0.000) 5.805 2.004 ( 1.053 1.133 0.000) 1.547 2.278 ( -1.630 1.382 0.000) 2.137 2.285 ( -1.770 2.100 0.000) 2.747 2.661 ( 6.757 -8.365 -0.000) 10.753 2.849 ( 3.889 -1.366 -0.000) 4.122 3.049 ( -7.530 -4.914 0.000) 8.992 3.292 ( -2.184 -7.880 -0.000) 8.176 3.647 ( 2.016 -6.520 -0.000) 6.824 4.659 ( -0.244 -4.213 -0.000) 4.220 5.086 ( 0.281 11.772 0.000) 11.775 5.515 ( 0.136 -1.180 -0.000) 1.188 6.004 ( 0.408 -2.133 -0.000) 2.171 6.342 ( -0.322 -2.941 -0.000) 2.959 6.421 ( -0.335 4.086 0.000) 4.100 9.571 ( -0.882 6.510 0.000) 6.569 9.879 ( 2.506 -2.370 -0.000) 3.449 10.436 ( -2.659 -2.873 -0.000) 3.915 10.953 ( -0.321 10.473 0.000) 10.478 11.258 ( 2.378 8.452 0.000) 8.780 11.714 ( -0.902 -0.835 0.000) 1.229 ======================= Grid point 281 (119/126) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( -1.353 5.657 0.000) 5.817 2.032 ( -2.199 1.038 0.000) 2.431 2.230 ( -3.414 -0.668 0.000) 3.479 2.260 ( 1.300 -1.621 -0.000) 2.078 2.585 ( 3.309 -7.723 -0.000) 8.402 2.789 ( -0.852 -1.204 -0.000) 1.475 2.909 ( -7.394 -1.833 0.000) 7.618 3.082 ( 3.947 -3.850 -0.000) 5.513 3.621 ( 7.253 -8.085 -0.000) 10.861 4.607 ( 5.201 -6.084 -0.000) 8.004 5.311 ( 1.362 6.931 0.000) 7.063 5.501 ( -6.327 4.350 0.000) 7.678 5.959 ( 0.409 -1.964 -0.000) 2.006 6.303 ( 3.618 -4.406 -0.000) 5.701 6.483 ( -1.549 3.523 0.000) 3.849 9.636 ( -3.364 4.925 0.000) 5.964 9.899 ( 3.447 -3.775 -0.000) 5.112 10.374 ( 0.265 -0.105 -0.000) 0.285 11.131 ( -4.183 9.676 0.000) 10.541 11.486 ( 3.573 7.196 0.000) 8.034 11.622 ( -5.767 -1.455 0.000) 5.947 ======================= Grid point 283 (120/126) ======================= q-point: ( 0.33 0.67 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( -8.424 0.800 0.000) 8.462 1.989 ( 2.513 1.794 -0.000) 3.088 2.188 ( 1.550 4.759 0.000) 5.005 2.324 ( 2.163 -1.217 -0.000) 2.482 2.512 ( 2.360 -3.526 -0.000) 4.243 2.737 ( -1.691 1.615 0.000) 2.339 2.923 ( 6.817 3.527 -0.000) 7.676 3.197 ( 6.374 0.227 -0.000) 6.378 3.581 ( 6.688 -8.586 -0.000) 10.883 4.607 ( 6.199 -5.263 -0.000) 8.132 5.321 ( -7.244 -1.505 0.000) 7.399 5.483 ( -4.208 6.298 0.000) 7.574 5.967 ( 1.578 0.052 -0.000) 1.579 6.301 ( 4.662 -3.812 -0.000) 6.023 6.486 ( -3.276 1.499 0.000) 3.603 9.656 ( -4.420 4.151 0.000) 6.064 9.852 ( 1.458 -3.959 -0.000) 4.218 10.412 ( 2.882 -0.670 -0.000) 2.958 11.133 ( -9.377 4.059 0.000) 10.218 11.435 ( -9.173 -1.124 0.000) 9.241 11.657 ( 2.068 3.585 0.000) 4.139 ======================= Grid point 292 (121/126) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( -1.124 2.348 -16.208) 16.416 1.872 ( 1.420 -8.932 -12.584) 15.497 2.193 ( -0.290 1.369 -1.853) 2.322 2.357 ( 0.499 -0.061 2.172) 2.229 2.421 ( -0.706 -4.500 1.696) 4.861 2.759 ( 1.204 -0.690 -5.929) 6.089 2.949 ( 0.254 -1.695 4.639) 4.946 2.990 ( -1.606 -4.799 7.674) 9.193 3.447 ( 0.351 -5.124 6.262) 8.099 4.482 ( -0.001 -0.820 -0.098) 0.826 5.433 ( -0.105 2.121 5.761) 6.140 5.734 ( 0.588 9.818 -1.525) 9.953 5.929 ( -0.846 -1.414 0.098) 1.650 6.106 ( 0.363 -7.757 -2.203) 8.072 6.585 ( -0.006 2.456 2.645) 3.609 9.766 ( -1.308 2.003 0.934) 2.568 9.801 ( 1.480 -1.598 1.300) 2.536 10.385 ( -0.244 1.381 -0.617) 1.532 11.366 ( -0.072 8.550 -1.733) 8.725 11.508 ( 0.620 4.330 -6.406) 7.757 11.605 ( -0.471 -3.147 -4.144) 5.224 ======================= Grid point 328 (122/126) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( -2.230 6.115 0.000) 6.509 2.018 ( 2.127 0.223 -0.000) 2.138 2.253 ( 0.056 -4.984 -0.000) 4.984 2.288 ( -1.811 0.405 0.000) 1.856 2.503 ( 3.238 -6.338 -0.000) 7.117 2.792 ( 1.908 -2.755 -0.000) 3.351 2.978 ( 1.990 -3.315 -0.000) 3.866 3.117 ( -7.668 -8.428 -0.000) 11.394 3.508 ( 2.362 -7.107 -0.000) 7.489 4.553 ( 0.013 -4.973 -0.000) 4.973 5.301 ( -0.324 7.175 0.000) 7.182 5.561 ( 0.763 6.623 0.000) 6.666 5.963 ( -0.566 -1.965 -0.000) 2.045 6.258 ( 0.181 -5.334 -0.000) 5.338 6.500 ( -0.079 3.525 0.000) 3.526 9.691 ( -1.458 4.929 0.000) 5.140 9.830 ( 2.375 -2.377 -0.000) 3.360 10.390 ( -1.347 -1.266 0.000) 1.848 11.178 ( -0.057 11.257 0.000) 11.257 11.432 ( 1.272 8.275 0.000) 8.372 11.688 ( -0.745 -1.677 -0.000) 1.835 ======================= Grid point 330 (123/126) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 1.753 1.147 -0.000) 2.095 2.042 ( -0.359 -2.995 -0.000) 3.017 2.178 ( -0.591 0.273 0.000) 0.651 2.296 ( -0.532 2.422 0.000) 2.480 2.451 ( 3.374 -4.989 -0.000) 6.023 2.790 ( -1.226 -0.020 0.000) 1.226 2.842 ( -1.310 -1.211 0.000) 1.784 3.052 ( 7.418 -1.406 -0.000) 7.550 3.453 ( 5.721 -7.452 -0.000) 9.395 4.511 ( 3.229 -3.249 -0.000) 4.581 5.371 ( -0.478 0.782 0.000) 0.916 5.651 ( -8.920 7.968 0.000) 11.960 5.935 ( 1.407 -0.436 -0.000) 1.473 6.199 ( 5.091 -5.428 -0.000) 7.442 6.538 ( -1.824 1.860 0.000) 2.605 9.720 ( -2.142 3.442 0.000) 4.054 9.824 ( 1.535 -3.413 -0.000) 3.742 10.383 ( 0.068 0.753 0.000) 0.756 11.303 ( -6.799 6.828 0.000) 9.636 11.584 ( -4.608 -0.819 0.000) 4.681 11.611 ( 1.651 3.484 0.000) 3.855 ======================= Grid point 342 (124/126) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( -0.000 -0.000 -13.906) 13.906 1.772 ( -0.000 -0.000 -13.906) 13.906 2.215 ( -0.000 -0.000 -5.034) 5.034 2.363 ( 0.000 0.000 1.154) 1.154 2.363 ( 0.000 0.000 1.154) 1.154 2.755 ( -0.000 -0.000 -10.161) 10.161 2.936 ( 0.000 0.000 9.121) 9.121 2.936 ( 0.000 0.000 9.121) 9.121 3.390 ( 0.000 0.000 6.194) 6.194 4.476 ( 0.000 0.000 1.333) 1.333 5.452 ( 0.000 0.000 6.329) 6.329 5.913 ( 0.000 0.000 0.033) 0.033 5.913 ( 0.000 0.000 0.033) 0.033 5.951 ( -0.000 -0.000 -4.893) 4.893 6.611 ( 0.000 0.000 3.113) 3.113 9.783 ( 0.000 0.000 1.315) 1.315 9.783 ( 0.000 0.000 1.315) 1.315 10.405 ( 0.000 0.000 0.007) 0.007 11.474 ( 0.000 0.000 0.583) 0.583 11.552 ( -0.000 -0.000 -7.124) 7.124 11.552 ( -0.000 -0.000 -7.124) 7.124 ======================= Grid point 380 (125/126) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( -2.408 -1.859 0.000) 3.043 1.984 ( 2.577 -5.069 -0.000) 5.686 2.201 ( -0.116 1.914 0.000) 1.917 2.318 ( -0.446 2.314 0.000) 2.357 2.402 ( 0.476 -4.188 -0.000) 4.215 2.781 ( 0.139 1.952 0.000) 1.957 2.891 ( 3.598 -4.460 -0.000) 5.730 2.980 ( -4.505 -5.547 -0.000) 7.146 3.378 ( 0.683 -5.214 -0.000) 5.258 4.478 ( 0.007 -2.369 -0.000) 2.369 5.376 ( -0.075 1.610 0.000) 1.612 5.750 ( 0.499 10.353 0.000) 10.365 5.928 ( -0.646 -1.382 -0.000) 1.526 6.131 ( 0.226 -7.188 -0.000) 7.192 6.557 ( -0.009 2.029 0.000) 2.029 9.757 ( -1.316 1.674 0.000) 2.129 9.788 ( 1.470 -1.616 -0.000) 2.184 10.390 ( -0.218 0.991 0.000) 1.014 11.379 ( -0.014 7.974 0.000) 7.974 11.569 ( 0.523 4.950 0.000) 4.977 11.649 ( -0.438 -2.064 -0.000) 2.110 ======================= Grid point 431 (126/126) ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( -0.000 -0.000 -0.000) 0.000 1.913 ( -0.000 -0.000 -0.000) 0.000 2.240 ( -0.000 -0.000 -0.000) 0.000 2.348 ( -0.000 -0.000 -0.000) 0.000 2.348 ( -0.000 -0.000 -0.000) 0.000 2.842 ( -0.000 -0.000 -0.000) 0.000 2.842 ( -0.000 -0.000 -0.000) 0.000 2.889 ( -0.000 -0.000 -0.000) 0.000 3.321 ( -0.000 -0.000 -0.000) 0.000 4.455 ( -0.000 -0.000 -0.000) 0.000 5.391 ( -0.000 -0.000 -0.000) 0.000 5.913 ( -0.000 -0.000 -0.000) 0.000 5.913 ( -0.000 -0.000 -0.000) 0.000 6.002 ( -0.000 -0.000 -0.000) 0.000 6.578 ( -0.000 -0.000 -0.000) 0.000 9.771 ( -0.000 -0.000 -0.000) 0.000 9.771 ( -0.000 -0.000 -0.000) 0.000 10.405 ( -0.000 -0.000 -0.000) 0.000 11.469 ( -0.000 -0.000 -0.000) 0.000 11.621 ( -0.000 -0.000 -0.000) 0.000 11.621 ( -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 3/17010 10.0 445.178 445.178 494.770 0.000 0.000 0.000 3/17010 20.0 151.397 151.397 162.862 0.000 0.000 0.000 3/17010 30.0 81.687 81.687 91.021 0.000 0.000 0.000 3/17010 40.0 56.140 56.140 63.614 0.000 0.000 0.000 3/17010 50.0 42.658 42.658 48.609 0.000 0.000 0.000 3/17010 60.0 34.281 34.281 39.095 0.000 0.000 0.000 3/17010 70.0 28.604 28.604 32.570 0.000 0.000 0.000 3/17010 80.0 24.526 24.526 27.846 0.000 0.000 0.000 3/17010 90.0 21.469 21.469 24.284 0.000 0.000 0.000 3/17010 100.0 19.098 19.098 21.513 0.000 0.000 0.000 3/17010 110.0 17.208 17.208 19.301 0.000 0.000 0.000 3/17010 120.0 15.668 15.668 17.498 0.000 0.000 0.000 3/17010 130.0 14.389 14.389 16.003 0.000 0.000 0.000 3/17010 140.0 13.310 13.310 14.744 0.000 0.000 0.000 3/17010 150.0 12.387 12.387 13.671 0.000 0.000 0.000 3/17010 160.0 11.588 11.588 12.746 0.000 0.000 0.000 3/17010 170.0 10.890 10.890 11.940 0.000 0.000 0.000 3/17010 180.0 10.273 10.273 11.232 0.000 0.000 0.000 3/17010 190.0 9.725 9.725 10.605 0.000 0.000 0.000 3/17010 200.0 9.235 9.235 10.046 0.000 0.000 0.000 3/17010 210.0 8.793 8.793 9.544 0.000 0.000 0.000 3/17010 220.0 8.393 8.393 9.091 0.000 0.000 0.000 3/17010 230.0 8.028 8.028 8.680 0.000 0.000 0.000 3/17010 240.0 7.695 7.695 8.306 0.000 0.000 0.000 3/17010 250.0 7.389 7.389 7.963 0.000 0.000 0.000 3/17010 260.0 7.106 7.106 7.648 0.000 0.000 0.000 3/17010 270.0 6.846 6.846 7.358 0.000 0.000 0.000 3/17010 280.0 6.603 6.603 7.089 0.000 0.000 0.000 3/17010 290.0 6.378 6.378 6.840 0.000 0.000 0.000 3/17010 300.0 6.168 6.168 6.608 0.000 0.000 0.000 3/17010 310.0 5.972 5.972 6.392 0.000 0.000 0.000 3/17010 320.0 5.788 5.788 6.189 0.000 0.000 0.000 3/17010 330.0 5.615 5.615 6.000 0.000 0.000 0.000 3/17010 340.0 5.452 5.452 5.821 0.000 0.000 0.000 3/17010 350.0 5.299 5.299 5.654 0.000 0.000 0.000 3/17010 360.0 5.154 5.154 5.496 0.000 0.000 0.000 3/17010 370.0 5.017 5.017 5.346 0.000 0.000 0.000 3/17010 380.0 4.887 4.887 5.205 0.000 0.000 0.000 3/17010 390.0 4.763 4.763 5.071 0.000 0.000 0.000 3/17010 400.0 4.646 4.646 4.944 0.000 0.000 0.000 3/17010 410.0 4.535 4.535 4.823 0.000 0.000 0.000 3/17010 420.0 4.428 4.428 4.708 0.000 0.000 0.000 3/17010 430.0 4.327 4.327 4.598 0.000 0.000 0.000 3/17010 440.0 4.230 4.230 4.494 0.000 0.000 0.000 3/17010 450.0 4.138 4.138 4.394 0.000 0.000 0.000 3/17010 460.0 4.050 4.050 4.299 0.000 0.000 0.000 3/17010 470.0 3.965 3.965 4.207 0.000 0.000 0.000 3/17010 480.0 3.884 3.884 4.120 0.000 0.000 0.000 3/17010 490.0 3.806 3.806 4.036 0.000 0.000 0.000 3/17010 500.0 3.731 3.731 3.956 0.000 0.000 0.000 3/17010 510.0 3.659 3.659 3.878 0.000 0.000 0.000 3/17010 520.0 3.590 3.590 3.804 0.000 0.000 0.000 3/17010 530.0 3.523 3.523 3.732 0.000 0.000 0.000 3/17010 540.0 3.459 3.459 3.664 0.000 0.000 0.000 3/17010 550.0 3.397 3.397 3.597 0.000 0.000 0.000 3/17010 560.0 3.337 3.337 3.533 0.000 0.000 0.000 3/17010 570.0 3.280 3.280 3.472 0.000 0.000 0.000 3/17010 580.0 3.224 3.224 3.412 0.000 0.000 0.000 3/17010 590.0 3.170 3.170 3.355 0.000 0.000 0.000 3/17010 600.0 3.118 3.118 3.299 0.000 0.000 0.000 3/17010 610.0 3.068 3.068 3.245 0.000 0.000 0.000 3/17010 620.0 3.019 3.019 3.193 0.000 0.000 0.000 3/17010 630.0 2.972 2.972 3.143 0.000 0.000 0.000 3/17010 640.0 2.926 2.926 3.094 0.000 0.000 0.000 3/17010 650.0 2.882 2.882 3.047 0.000 0.000 0.000 3/17010 660.0 2.839 2.839 3.001 0.000 0.000 0.000 3/17010 670.0 2.797 2.797 2.957 0.000 0.000 0.000 3/17010 680.0 2.757 2.757 2.913 0.000 0.000 0.000 3/17010 690.0 2.717 2.717 2.871 0.000 0.000 0.000 3/17010 700.0 2.679 2.679 2.831 0.000 0.000 0.000 3/17010 710.0 2.642 2.642 2.791 0.000 0.000 0.000 3/17010 720.0 2.606 2.606 2.753 0.000 0.000 0.000 3/17010 730.0 2.570 2.570 2.715 0.000 0.000 0.000 3/17010 740.0 2.536 2.536 2.679 0.000 0.000 0.000 3/17010 750.0 2.503 2.503 2.643 0.000 0.000 0.000 3/17010 760.0 2.470 2.470 2.609 0.000 0.000 0.000 3/17010 770.0 2.439 2.439 2.575 0.000 0.000 0.000 3/17010 780.0 2.408 2.408 2.542 0.000 0.000 0.000 3/17010 790.0 2.378 2.378 2.511 0.000 0.000 0.000 3/17010 800.0 2.349 2.349 2.479 0.000 0.000 0.000 3/17010 810.0 2.320 2.320 2.449 0.000 0.000 0.000 3/17010 820.0 2.292 2.292 2.419 0.000 0.000 0.000 3/17010 830.0 2.265 2.265 2.390 0.000 0.000 0.000 3/17010 840.0 2.238 2.238 2.362 0.000 0.000 0.000 3/17010 850.0 2.212 2.212 2.335 0.000 0.000 0.000 3/17010 860.0 2.187 2.187 2.308 0.000 0.000 0.000 3/17010 870.0 2.162 2.162 2.281 0.000 0.000 0.000 3/17010 880.0 2.138 2.138 2.256 0.000 0.000 0.000 3/17010 890.0 2.114 2.114 2.230 0.000 0.000 0.000 3/17010 900.0 2.091 2.091 2.206 0.000 0.000 0.000 3/17010 910.0 2.068 2.068 2.182 0.000 0.000 0.000 3/17010 920.0 2.046 2.046 2.158 0.000 0.000 0.000 3/17010 930.0 2.024 2.024 2.135 0.000 0.000 0.000 3/17010 940.0 2.003 2.003 2.113 0.000 0.000 0.000 3/17010 950.0 1.982 1.982 2.091 0.000 0.000 0.000 3/17010 960.0 1.962 1.962 2.069 0.000 0.000 0.000 3/17010 970.0 1.942 1.942 2.048 0.000 0.000 0.000 3/17010 980.0 1.922 1.922 2.027 0.000 0.000 0.000 3/17010 990.0 1.903 1.903 2.007 0.000 0.000 0.000 3/17010 1000.0 1.884 1.884 1.987 0.000 0.000 0.000 3/17010 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:36:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|