----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:21:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.052120460000001 3.052120460000001 5.878425695000000 b 3.052120460000001 -3.052120460000001 5.878425695000000 c 3.052120460000001 3.052120460000001 -5.878425695000000 Atomic positions (fractional): *1 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 *2 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 *3 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 *4 Te 0.61339254411531 0.13984307988592 0.03336520765258 127.600 5 Te 0.41997266353727 0.38660745588469 0.52645053577061 127.600 6 Te 0.86015692011408 0.89352212776667 0.47354946422939 127.600 7 Te 0.10647787223333 0.58002733646272 0.96663479234742 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.104240920000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.104240920000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.756851390000000 Atomic positions (fractional): *1 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 1 *2 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 2 3 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 1 4 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 2 *5 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 3 6 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 3 *7 Te 0.77990787171160 0.25345733594099 0.35993520817432 127.600 > 4 8 Te 0.24654266405901 0.27990787171159 0.14006479182568 127.600 > 5 9 Te 0.75345733594099 0.72009212828840 0.14006479182568 127.600 > 6 10 Te 0.22009212828840 0.74654266405901 0.35993520817432 127.600 > 7 11 Te 0.27990787171159 0.75345733594099 0.85993520817432 127.600 > 4 12 Te 0.74654266405901 0.77990787171160 0.64006479182568 127.600 > 5 13 Te 0.25345733594099 0.22009212828840 0.64006479182568 127.600 > 6 14 Te 0.72009212828840 0.24654266405901 0.85993520817432 127.600 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.208481840000003 0.000000000000000 0.000000000000000 b 0.000000000000000 12.208481840000003 0.000000000000000 c 0.000000000000000 0.000000000000000 23.513702779999999 Atomic positions (fractional): *1 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 1 2 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 1 3 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 1 4 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 1 5 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 1 6 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 1 7 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 1 8 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 1 *9 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 2 10 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 2 11 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 2 12 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 2 13 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 2 14 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 2 15 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 2 16 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 2 17 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 1 18 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 1 19 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 1 20 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 1 21 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 1 22 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 1 23 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 1 24 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 1 25 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 2 26 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 2 27 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 2 28 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 2 29 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 2 30 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 2 31 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 2 32 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 2 *33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 3 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 3 35 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 3 36 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 3 37 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 3 38 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 3 39 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 3 40 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 3 41 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 3 42 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 3 43 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 3 44 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 3 45 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 3 46 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 3 47 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 3 48 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 3 *49 Te 0.38995393585580 0.12672866797049 0.17996760408716 127.600 > 4 50 Te 0.88995393585580 0.12672866797049 0.17996760408716 127.600 > 4 51 Te 0.38995393585580 0.62672866797049 0.17996760408716 127.600 > 4 52 Te 0.88995393585580 0.62672866797049 0.17996760408716 127.600 > 4 53 Te 0.38995393585580 0.12672866797049 0.67996760408716 127.600 > 4 54 Te 0.88995393585580 0.12672866797049 0.67996760408716 127.600 > 4 55 Te 0.38995393585580 0.62672866797049 0.67996760408716 127.600 > 4 56 Te 0.88995393585580 0.62672866797049 0.67996760408716 127.600 > 4 57 Te 0.12327133202951 0.13995393585580 0.07003239591284 127.600 > 5 58 Te 0.62327133202951 0.13995393585580 0.07003239591284 127.600 > 5 59 Te 0.12327133202951 0.63995393585580 0.07003239591284 127.600 > 5 60 Te 0.62327133202951 0.63995393585580 0.07003239591284 127.600 > 5 61 Te 0.12327133202951 0.13995393585580 0.57003239591284 127.600 > 5 62 Te 0.62327133202951 0.13995393585580 0.57003239591284 127.600 > 5 63 Te 0.12327133202951 0.63995393585580 0.57003239591284 127.600 > 5 64 Te 0.62327133202951 0.63995393585580 0.57003239591284 127.600 > 5 65 Te 0.37672866797049 0.36004606414420 0.07003239591284 127.600 > 6 66 Te 0.87672866797049 0.36004606414420 0.07003239591284 127.600 > 6 67 Te 0.37672866797049 0.86004606414420 0.07003239591284 127.600 > 6 68 Te 0.87672866797049 0.86004606414420 0.07003239591284 127.600 > 6 69 Te 0.37672866797049 0.36004606414420 0.57003239591284 127.600 > 6 70 Te 0.87672866797049 0.36004606414420 0.57003239591284 127.600 > 6 71 Te 0.37672866797049 0.86004606414420 0.57003239591284 127.600 > 6 72 Te 0.87672866797049 0.86004606414420 0.57003239591284 127.600 > 6 73 Te 0.11004606414420 0.37327133202951 0.17996760408716 127.600 > 7 74 Te 0.61004606414420 0.37327133202951 0.17996760408716 127.600 > 7 75 Te 0.11004606414420 0.87327133202951 0.17996760408716 127.600 > 7 76 Te 0.61004606414420 0.87327133202951 0.17996760408716 127.600 > 7 77 Te 0.11004606414420 0.37327133202951 0.67996760408716 127.600 > 7 78 Te 0.61004606414420 0.37327133202951 0.67996760408716 127.600 > 7 79 Te 0.11004606414420 0.87327133202951 0.67996760408716 127.600 > 7 80 Te 0.61004606414420 0.87327133202951 0.67996760408716 127.600 > 7 81 Te 0.13995393585580 0.37672866797049 0.42996760408716 127.600 > 4 82 Te 0.63995393585580 0.37672866797049 0.42996760408716 127.600 > 4 83 Te 0.13995393585580 0.87672866797049 0.42996760408716 127.600 > 4 84 Te 0.63995393585580 0.87672866797049 0.42996760408716 127.600 > 4 85 Te 0.13995393585580 0.37672866797049 0.92996760408716 127.600 > 4 86 Te 0.63995393585580 0.37672866797049 0.92996760408716 127.600 > 4 87 Te 0.13995393585580 0.87672866797049 0.92996760408716 127.600 > 4 88 Te 0.63995393585580 0.87672866797049 0.92996760408716 127.600 > 4 89 Te 0.37327133202951 0.38995393585580 0.32003239591284 127.600 > 5 90 Te 0.87327133202951 0.38995393585580 0.32003239591284 127.600 > 5 91 Te 0.37327133202951 0.88995393585580 0.32003239591284 127.600 > 5 92 Te 0.87327133202951 0.88995393585580 0.32003239591284 127.600 > 5 93 Te 0.37327133202951 0.38995393585580 0.82003239591284 127.600 > 5 94 Te 0.87327133202951 0.38995393585580 0.82003239591284 127.600 > 5 95 Te 0.37327133202951 0.88995393585580 0.82003239591284 127.600 > 5 96 Te 0.87327133202951 0.88995393585580 0.82003239591284 127.600 > 5 97 Te 0.12672866797049 0.11004606414420 0.32003239591284 127.600 > 6 98 Te 0.62672866797049 0.11004606414420 0.32003239591284 127.600 > 6 99 Te 0.12672866797049 0.61004606414420 0.32003239591284 127.600 > 6 100 Te 0.62672866797049 0.61004606414420 0.32003239591284 127.600 > 6 101 Te 0.12672866797049 0.11004606414420 0.82003239591284 127.600 > 6 102 Te 0.62672866797049 0.11004606414420 0.82003239591284 127.600 > 6 103 Te 0.12672866797049 0.61004606414420 0.82003239591284 127.600 > 6 104 Te 0.62672866797049 0.61004606414420 0.82003239591284 127.600 > 6 105 Te 0.36004606414420 0.12327133202951 0.42996760408716 127.600 > 7 106 Te 0.86004606414420 0.12327133202951 0.42996760408716 127.600 > 7 107 Te 0.36004606414420 0.62327133202951 0.42996760408716 127.600 > 7 108 Te 0.86004606414420 0.62327133202951 0.42996760408716 127.600 > 7 109 Te 0.36004606414420 0.12327133202951 0.92996760408716 127.600 > 7 110 Te 0.86004606414420 0.12327133202951 0.92996760408716 127.600 > 7 111 Te 0.36004606414420 0.62327133202951 0.92996760408716 127.600 > 7 112 Te 0.86004606414420 0.62327133202951 0.92996760408716 127.600 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.4104179 -0.0000003 0.0000000 0.0000003 11.4104179 0.0000000 0.0000000 0.0000000 10.7185574 -------------------------- Born effective charges -------------------------- 1 Ga 2.5459449 0.2293617 0.0000000 -0.2293617 2.5459449 0.0000000 -0.0000000 0.0000000 2.5787420 2 Ga 2.4418643 -0.5874700 0.0000000 0.5874700 2.4418643 0.0000000 -0.0000000 0.0000000 2.7136212 3 Cd 2.2945258 0.3024003 0.0000000 -0.3024003 2.2945258 0.0000000 -0.0000000 0.0000000 2.0431522 4 Te -2.0599208 0.3867059 -0.4080550 0.3588518 -1.5812467 -0.4269132 -0.3819513 -0.5586330 -1.8338788 5 Te -1.5812467 -0.3588518 -0.4269132 -0.3867059 -2.0599208 0.4080550 -0.5586330 0.3819513 -1.8338788 6 Te -1.5812467 -0.3588518 0.4269132 -0.3867059 -2.0599208 -0.4080550 0.5586330 -0.3819513 -1.8338788 7 Te -2.0599208 0.3867059 0.4080550 0.3588518 -1.5812467 0.4269132 0.3819513 0.5586330 -1.8338788 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (123, 119), data: True |-- (194, 190), data: True |-- (234, 229), data: True |-- (372, 368), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.971 Solver_block: 200 / 240 - Time: 0.961 Solver_block: 240 / 240 - Time: 0.445 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.393 --------------------------------- 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 2026-01-08 00:22:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:22:02]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.052120460000001 3.052120460000001 5.878425695000000 b 3.052120460000001 -3.052120460000001 5.878425695000000 c 3.052120460000001 3.052120460000001 -5.878425695000000 Atomic positions (fractional): 1 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 2 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 3 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 4 Te 0.61339254411531 0.13984307988592 0.03336520765258 127.600 5 Te 0.41997266353727 0.38660745588469 0.52645053577061 127.600 6 Te 0.86015692011408 0.89352212776667 0.47354946422939 127.600 7 Te 0.10647787223333 0.58002733646272 0.96663479234742 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.208481840000003 0.000000000000000 0.000000000000000 b 0.000000000000000 12.208481840000003 0.000000000000000 c 0.000000000000000 0.000000000000000 23.513702779999999 Atomic positions (fractional): 1 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 1 2 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 1 3 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 1 4 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 1 5 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 1 6 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 1 7 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 1 8 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 1 9 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 9 10 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 9 11 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 9 12 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 9 13 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 9 14 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 9 15 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 9 16 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 9 17 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 1 18 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 1 19 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 1 20 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 1 21 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 1 22 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 1 23 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 1 24 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 1 25 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 9 26 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 9 27 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 9 28 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 9 29 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 9 30 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 9 31 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 9 32 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 9 33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 33 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 33 35 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 33 36 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 33 37 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 33 38 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 33 39 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 33 40 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 33 41 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 33 42 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 33 43 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 33 44 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 33 45 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 33 46 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 33 47 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 33 48 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 33 49 Te 0.38995393585580 0.12672866797049 0.17996760408716 127.600 > 49 50 Te 0.88995393585580 0.12672866797049 0.17996760408716 127.600 > 49 51 Te 0.38995393585580 0.62672866797049 0.17996760408716 127.600 > 49 52 Te 0.88995393585580 0.62672866797049 0.17996760408716 127.600 > 49 53 Te 0.38995393585580 0.12672866797049 0.67996760408716 127.600 > 49 54 Te 0.88995393585580 0.12672866797049 0.67996760408716 127.600 > 49 55 Te 0.38995393585580 0.62672866797049 0.67996760408716 127.600 > 49 56 Te 0.88995393585580 0.62672866797049 0.67996760408716 127.600 > 49 57 Te 0.12327133202951 0.13995393585580 0.07003239591284 127.600 > 57 58 Te 0.62327133202951 0.13995393585580 0.07003239591284 127.600 > 57 59 Te 0.12327133202951 0.63995393585580 0.07003239591284 127.600 > 57 60 Te 0.62327133202951 0.63995393585580 0.07003239591284 127.600 > 57 61 Te 0.12327133202951 0.13995393585580 0.57003239591284 127.600 > 57 62 Te 0.62327133202951 0.13995393585580 0.57003239591284 127.600 > 57 63 Te 0.12327133202951 0.63995393585580 0.57003239591284 127.600 > 57 64 Te 0.62327133202951 0.63995393585580 0.57003239591284 127.600 > 57 65 Te 0.37672866797049 0.36004606414420 0.07003239591284 127.600 > 65 66 Te 0.87672866797049 0.36004606414420 0.07003239591284 127.600 > 65 67 Te 0.37672866797049 0.86004606414420 0.07003239591284 127.600 > 65 68 Te 0.87672866797049 0.86004606414420 0.07003239591284 127.600 > 65 69 Te 0.37672866797049 0.36004606414420 0.57003239591284 127.600 > 65 70 Te 0.87672866797049 0.36004606414420 0.57003239591284 127.600 > 65 71 Te 0.37672866797049 0.86004606414420 0.57003239591284 127.600 > 65 72 Te 0.87672866797049 0.86004606414420 0.57003239591284 127.600 > 65 73 Te 0.11004606414420 0.37327133202951 0.17996760408716 127.600 > 73 74 Te 0.61004606414420 0.37327133202951 0.17996760408716 127.600 > 73 75 Te 0.11004606414420 0.87327133202951 0.17996760408716 127.600 > 73 76 Te 0.61004606414420 0.87327133202951 0.17996760408716 127.600 > 73 77 Te 0.11004606414420 0.37327133202951 0.67996760408716 127.600 > 73 78 Te 0.61004606414420 0.37327133202951 0.67996760408716 127.600 > 73 79 Te 0.11004606414420 0.87327133202951 0.67996760408716 127.600 > 73 80 Te 0.61004606414420 0.87327133202951 0.67996760408716 127.600 > 73 81 Te 0.13995393585580 0.37672866797049 0.42996760408716 127.600 > 49 82 Te 0.63995393585580 0.37672866797049 0.42996760408716 127.600 > 49 83 Te 0.13995393585580 0.87672866797049 0.42996760408716 127.600 > 49 84 Te 0.63995393585580 0.87672866797049 0.42996760408716 127.600 > 49 85 Te 0.13995393585580 0.37672866797049 0.92996760408716 127.600 > 49 86 Te 0.63995393585580 0.37672866797049 0.92996760408716 127.600 > 49 87 Te 0.13995393585580 0.87672866797049 0.92996760408716 127.600 > 49 88 Te 0.63995393585580 0.87672866797049 0.92996760408716 127.600 > 49 89 Te 0.37327133202951 0.38995393585580 0.32003239591284 127.600 > 57 90 Te 0.87327133202951 0.38995393585580 0.32003239591284 127.600 > 57 91 Te 0.37327133202951 0.88995393585580 0.32003239591284 127.600 > 57 92 Te 0.87327133202951 0.88995393585580 0.32003239591284 127.600 > 57 93 Te 0.37327133202951 0.38995393585580 0.82003239591284 127.600 > 57 94 Te 0.87327133202951 0.38995393585580 0.82003239591284 127.600 > 57 95 Te 0.37327133202951 0.88995393585580 0.82003239591284 127.600 > 57 96 Te 0.87327133202951 0.88995393585580 0.82003239591284 127.600 > 57 97 Te 0.12672866797049 0.11004606414420 0.32003239591284 127.600 > 65 98 Te 0.62672866797049 0.11004606414420 0.32003239591284 127.600 > 65 99 Te 0.12672866797049 0.61004606414420 0.32003239591284 127.600 > 65 100 Te 0.62672866797049 0.61004606414420 0.32003239591284 127.600 > 65 101 Te 0.12672866797049 0.11004606414420 0.82003239591284 127.600 > 65 102 Te 0.62672866797049 0.11004606414420 0.82003239591284 127.600 > 65 103 Te 0.12672866797049 0.61004606414420 0.82003239591284 127.600 > 65 104 Te 0.62672866797049 0.61004606414420 0.82003239591284 127.600 > 65 105 Te 0.36004606414420 0.12327133202951 0.42996760408716 127.600 > 73 106 Te 0.86004606414420 0.12327133202951 0.42996760408716 127.600 > 73 107 Te 0.36004606414420 0.62327133202951 0.42996760408716 127.600 > 73 108 Te 0.86004606414420 0.62327133202951 0.42996760408716 127.600 > 73 109 Te 0.36004606414420 0.12327133202951 0.92996760408716 127.600 > 73 110 Te 0.86004606414420 0.12327133202951 0.92996760408716 127.600 > 73 111 Te 0.36004606414420 0.62327133202951 0.92996760408716 127.600 > 73 112 Te 0.86004606414420 0.62327133202951 0.92996760408716 127.600 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.4104179 -0.0000003 0.0000000 0.0000003 11.4104179 0.0000000 0.0000000 0.0000000 10.7185574 -------------------------- Born effective charges -------------------------- 1 Ga 2.5459449 0.2293617 0.0000000 -0.2293617 2.5459449 0.0000000 -0.0000000 0.0000000 2.5787420 2 Ga 2.4418643 -0.5874700 0.0000000 0.5874700 2.4418643 0.0000000 -0.0000000 0.0000000 2.7136212 3 Cd 2.2945258 0.3024003 0.0000000 -0.3024003 2.2945258 0.0000000 -0.0000000 0.0000000 2.0431522 4 Te -2.0599208 0.3867059 -0.4080550 0.3588518 -1.5812467 -0.4269132 -0.3819513 -0.5586330 -1.8338788 5 Te -1.5812467 -0.3588518 -0.4269132 -0.3867059 -2.0599208 0.4080550 -0.5586330 0.3819513 -1.8338788 6 Te -1.5812467 -0.3588518 0.4269132 -0.3867059 -2.0599208 -0.4080550 0.5586330 -0.3819513 -1.8338788 7 Te -2.0599208 0.3867059 0.4080550 0.3588518 -1.5812467 0.4269132 0.3819513 0.5586330 -1.8338788 ---------------------------------------------------------------------------- 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: 0.00000007 (yzy) 0.00000007 (yzy) 0.00000007 (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 2026-01-08 00:22:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:22:13]------------------------- 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 -3.052120460000001 3.052120460000001 5.878425695000000 b 3.052120460000001 -3.052120460000001 5.878425695000000 c 3.052120460000001 3.052120460000001 -5.878425695000000 Atomic positions (fractional): 1 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 2 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 3 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 4 Te 0.61339254411531 0.13984307988592 0.03336520765258 127.600 5 Te 0.41997266353727 0.38660745588469 0.52645053577061 127.600 6 Te 0.86015692011408 0.89352212776667 0.47354946422939 127.600 7 Te 0.10647787223333 0.58002733646272 0.96663479234742 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.208481840000003 0.000000000000000 0.000000000000000 b 0.000000000000000 12.208481840000003 0.000000000000000 c 0.000000000000000 0.000000000000000 23.513702779999999 Atomic positions (fractional): 1 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 1 2 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 1 3 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 1 4 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 1 5 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 1 6 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 1 7 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 1 8 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 1 9 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 9 10 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 9 11 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 9 12 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 9 13 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 9 14 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 9 15 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 9 16 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 9 17 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 1 18 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 1 19 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 1 20 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 1 21 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 1 22 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 1 23 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 1 24 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 1 25 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 9 26 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 9 27 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 9 28 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 9 29 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 9 30 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 9 31 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 9 32 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 9 33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 33 34 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 33 35 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 33 36 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 33 37 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 33 38 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 33 39 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 33 40 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 33 41 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 33 42 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 33 43 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 33 44 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 33 45 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 33 46 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 33 47 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 33 48 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 33 49 Te 0.38995393585580 0.12672866797049 0.17996760408716 127.600 > 49 50 Te 0.88995393585580 0.12672866797049 0.17996760408716 127.600 > 49 51 Te 0.38995393585580 0.62672866797049 0.17996760408716 127.600 > 49 52 Te 0.88995393585580 0.62672866797049 0.17996760408716 127.600 > 49 53 Te 0.38995393585580 0.12672866797049 0.67996760408716 127.600 > 49 54 Te 0.88995393585580 0.12672866797049 0.67996760408716 127.600 > 49 55 Te 0.38995393585580 0.62672866797049 0.67996760408716 127.600 > 49 56 Te 0.88995393585580 0.62672866797049 0.67996760408716 127.600 > 49 57 Te 0.12327133202951 0.13995393585580 0.07003239591284 127.600 > 57 58 Te 0.62327133202951 0.13995393585580 0.07003239591284 127.600 > 57 59 Te 0.12327133202951 0.63995393585580 0.07003239591284 127.600 > 57 60 Te 0.62327133202951 0.63995393585580 0.07003239591284 127.600 > 57 61 Te 0.12327133202951 0.13995393585580 0.57003239591284 127.600 > 57 62 Te 0.62327133202951 0.13995393585580 0.57003239591284 127.600 > 57 63 Te 0.12327133202951 0.63995393585580 0.57003239591284 127.600 > 57 64 Te 0.62327133202951 0.63995393585580 0.57003239591284 127.600 > 57 65 Te 0.37672866797049 0.36004606414420 0.07003239591284 127.600 > 65 66 Te 0.87672866797049 0.36004606414420 0.07003239591284 127.600 > 65 67 Te 0.37672866797049 0.86004606414420 0.07003239591284 127.600 > 65 68 Te 0.87672866797049 0.86004606414420 0.07003239591284 127.600 > 65 69 Te 0.37672866797049 0.36004606414420 0.57003239591284 127.600 > 65 70 Te 0.87672866797049 0.36004606414420 0.57003239591284 127.600 > 65 71 Te 0.37672866797049 0.86004606414420 0.57003239591284 127.600 > 65 72 Te 0.87672866797049 0.86004606414420 0.57003239591284 127.600 > 65 73 Te 0.11004606414420 0.37327133202951 0.17996760408716 127.600 > 73 74 Te 0.61004606414420 0.37327133202951 0.17996760408716 127.600 > 73 75 Te 0.11004606414420 0.87327133202951 0.17996760408716 127.600 > 73 76 Te 0.61004606414420 0.87327133202951 0.17996760408716 127.600 > 73 77 Te 0.11004606414420 0.37327133202951 0.67996760408716 127.600 > 73 78 Te 0.61004606414420 0.37327133202951 0.67996760408716 127.600 > 73 79 Te 0.11004606414420 0.87327133202951 0.67996760408716 127.600 > 73 80 Te 0.61004606414420 0.87327133202951 0.67996760408716 127.600 > 73 81 Te 0.13995393585580 0.37672866797049 0.42996760408716 127.600 > 49 82 Te 0.63995393585580 0.37672866797049 0.42996760408716 127.600 > 49 83 Te 0.13995393585580 0.87672866797049 0.42996760408716 127.600 > 49 84 Te 0.63995393585580 0.87672866797049 0.42996760408716 127.600 > 49 85 Te 0.13995393585580 0.37672866797049 0.92996760408716 127.600 > 49 86 Te 0.63995393585580 0.37672866797049 0.92996760408716 127.600 > 49 87 Te 0.13995393585580 0.87672866797049 0.92996760408716 127.600 > 49 88 Te 0.63995393585580 0.87672866797049 0.92996760408716 127.600 > 49 89 Te 0.37327133202951 0.38995393585580 0.32003239591284 127.600 > 57 90 Te 0.87327133202951 0.38995393585580 0.32003239591284 127.600 > 57 91 Te 0.37327133202951 0.88995393585580 0.32003239591284 127.600 > 57 92 Te 0.87327133202951 0.88995393585580 0.32003239591284 127.600 > 57 93 Te 0.37327133202951 0.38995393585580 0.82003239591284 127.600 > 57 94 Te 0.87327133202951 0.38995393585580 0.82003239591284 127.600 > 57 95 Te 0.37327133202951 0.88995393585580 0.82003239591284 127.600 > 57 96 Te 0.87327133202951 0.88995393585580 0.82003239591284 127.600 > 57 97 Te 0.12672866797049 0.11004606414420 0.32003239591284 127.600 > 65 98 Te 0.62672866797049 0.11004606414420 0.32003239591284 127.600 > 65 99 Te 0.12672866797049 0.61004606414420 0.32003239591284 127.600 > 65 100 Te 0.62672866797049 0.61004606414420 0.32003239591284 127.600 > 65 101 Te 0.12672866797049 0.11004606414420 0.82003239591284 127.600 > 65 102 Te 0.62672866797049 0.11004606414420 0.82003239591284 127.600 > 65 103 Te 0.12672866797049 0.61004606414420 0.82003239591284 127.600 > 65 104 Te 0.62672866797049 0.61004606414420 0.82003239591284 127.600 > 65 105 Te 0.36004606414420 0.12327133202951 0.42996760408716 127.600 > 73 106 Te 0.86004606414420 0.12327133202951 0.42996760408716 127.600 > 73 107 Te 0.36004606414420 0.62327133202951 0.42996760408716 127.600 > 73 108 Te 0.86004606414420 0.62327133202951 0.42996760408716 127.600 > 73 109 Te 0.36004606414420 0.12327133202951 0.92996760408716 127.600 > 73 110 Te 0.86004606414420 0.12327133202951 0.92996760408716 127.600 > 73 111 Te 0.36004606414420 0.62327133202951 0.92996760408716 127.600 > 73 112 Te 0.86004606414420 0.62327133202951 0.92996760408716 127.600 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.4104179 -0.0000003 0.0000000 0.0000003 11.4104179 0.0000000 0.0000000 0.0000000 10.7185574 -------------------------- Born effective charges -------------------------- 1 Ga 2.5459449 0.2293617 0.0000000 -0.2293617 2.5459449 0.0000000 -0.0000000 0.0000000 2.5787420 2 Ga 2.4418643 -0.5874700 0.0000000 0.5874700 2.4418643 0.0000000 -0.0000000 0.0000000 2.7136212 3 Cd 2.2945258 0.3024003 0.0000000 -0.3024003 2.2945258 0.0000000 -0.0000000 0.0000000 2.0431522 4 Te -2.0599208 0.3867059 -0.4080550 0.3588518 -1.5812467 -0.4269132 -0.3819513 -0.5586330 -1.8338788 5 Te -1.5812467 -0.3588518 -0.4269132 -0.3867059 -2.0599208 0.4080550 -0.5586330 0.3819513 -1.8338788 6 Te -1.5812467 -0.3588518 0.4269132 -0.3867059 -2.0599208 -0.4080550 0.5586330 -0.3819513 -1.8338788 7 Te -2.0599208 0.3867059 0.4080550 0.3588518 -1.5812467 0.4269132 0.3819513 0.5586330 -1.8338788 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000007 (yzy) 0.00000007 (yzy) 0.00000007 (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: [ 4 8 16 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.69, Number of G-points: 289, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/86) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.486 ( 0.000 0.000 0.000) 0.000 1.486 ( -0.000 0.000 0.000) 0.000 1.860 ( 0.000 -0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.130 ( -0.000 0.000 0.000) 0.000 2.656 ( -0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 3.806 ( 0.000 0.000 0.000) 0.000 4.064 ( 0.000 0.000 0.000) 0.000 4.211 ( 0.000 0.000 0.000) 0.000 4.211 ( 0.000 0.000 0.000) 0.000 4.639 ( -0.000 0.000 0.000) 0.000 5.121 ( 0.000 0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 6.116 ( -0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.467 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/86) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 13.913 0.528 -0.642) 13.937 0.833 ( 10.781 -0.665 11.330) 15.654 1.209 ( 11.876 -0.462 11.205) 16.334 1.457 ( 0.871 -1.183 1.107) 1.839 1.616 ( 2.263 -0.798 -1.415) 2.785 1.730 ( 0.192 2.413 -1.915) 3.087 1.992 ( -2.159 0.328 -2.565) 3.369 2.106 ( 0.486 -0.780 0.019) 0.920 2.594 ( -0.228 0.427 -3.527) 3.560 3.014 ( 0.327 -0.203 2.154) 2.188 3.636 ( -7.124 0.289 -0.875) 7.183 3.915 ( -2.917 -0.122 -2.934) 4.138 4.257 ( 1.190 -0.612 -0.709) 1.514 4.417 ( 4.202 0.706 -0.138) 4.263 4.591 ( -4.684 -0.122 1.679) 4.977 5.110 ( -3.246 0.077 3.423) 4.718 5.752 ( 1.259 0.782 -0.492) 1.562 5.885 ( 2.682 -1.521 -0.852) 3.199 6.178 ( 0.628 0.425 1.819) 1.971 6.335 ( 1.377 1.198 -0.970) 2.067 6.461 ( -3.787 -1.023 1.503) 4.201 ======================= Grid point 2 (3/86) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 0.000 -0.000 0.000) 0.000 1.221 ( 0.000 0.000 0.000) 0.000 1.378 ( 0.000 -0.000 0.000) 0.000 1.569 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 -0.000 0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 2.144 ( 0.000 -0.000 0.000) 0.000 2.509 ( 0.000 -0.000 0.000) 0.000 3.155 ( 0.000 -0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 4.278 ( 0.000 0.000 0.000) 0.000 4.474 ( 0.000 -0.000 0.000) 0.000 4.514 ( 0.000 -0.000 0.000) 0.000 5.076 ( 0.000 -0.000 0.000) 0.000 5.774 ( 0.000 0.000 0.000) 0.000 5.957 ( 0.000 -0.000 0.000) 0.000 6.192 ( 0.000 0.000 0.000) 0.000 6.324 ( 0.000 -0.000 0.000) 0.000 6.418 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/86) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 9.006 10.862 -0.000) 14.110 0.604 ( 14.516 14.369 0.000) 20.425 0.813 ( 17.779 16.730 0.000) 24.412 1.483 ( -1.757 1.114 -0.000) 2.080 1.548 ( 1.568 -0.081 0.000) 1.570 1.799 ( -1.884 -2.844 0.000) 3.411 2.062 ( -3.268 -2.890 -0.000) 4.363 2.082 ( -2.031 -2.161 0.000) 2.966 2.656 ( 0.160 -0.274 0.000) 0.317 2.982 ( 1.298 1.500 -0.000) 1.984 3.727 ( -2.660 -2.778 0.000) 3.847 3.993 ( -2.737 -2.661 -0.000) 3.818 4.245 ( 0.899 1.084 -0.000) 1.408 4.380 ( 2.456 1.932 0.000) 3.125 4.621 ( -1.078 -0.818 -0.000) 1.353 5.092 ( -0.926 -1.093 0.000) 1.433 5.737 ( 1.133 0.364 0.000) 1.190 5.872 ( 0.069 1.765 -0.000) 1.767 6.150 ( 1.699 1.279 0.000) 2.127 6.372 ( -1.073 -2.945 0.000) 3.134 6.440 ( -1.359 0.261 -0.000) 1.384 ======================= Grid point 6 (5/86) ======================= q-point: ( 0.00 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 8.297 -1.208 3.344) 9.026 1.025 ( 5.261 3.815 -2.199) 6.861 1.295 ( 0.885 0.956 4.892) 5.063 1.439 ( 0.365 -3.919 0.882) 4.034 1.583 ( 0.864 -4.593 0.488) 4.699 1.842 ( 0.271 -2.177 0.051) 2.195 1.958 ( 1.267 -1.719 1.449) 2.581 2.073 ( 1.645 -2.271 -0.553) 2.858 2.605 ( -1.786 3.015 -0.909) 3.620 3.092 ( 4.606 4.106 1.048) 6.259 3.546 ( -4.970 4.322 -3.221) 7.332 3.832 ( -2.668 -1.560 -0.947) 3.232 4.268 ( 0.618 -0.332 -0.333) 0.777 4.487 ( -1.519 -0.648 -0.160) 1.659 4.525 ( 0.290 1.697 0.980) 1.981 5.080 ( -0.477 1.112 1.364) 1.823 5.783 ( 0.099 0.666 0.172) 0.695 5.914 ( 2.501 -0.669 -0.519) 2.641 6.196 ( -0.437 0.349 0.294) 0.632 6.330 ( -0.864 -2.588 0.182) 2.735 6.416 ( 0.323 1.814 0.154) 1.849 ======================= Grid point 7 (6/86) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -6.118 0.789 1.037) 6.256 1.119 ( -4.469 -4.458 -4.671) 7.852 1.405 ( 0.384 1.011 1.228) 1.636 1.509 ( -1.387 -6.291 1.556) 6.627 1.634 ( -3.429 -3.912 -3.263) 6.141 1.720 ( 3.870 0.408 -3.059) 4.950 1.978 ( -0.507 0.451 2.307) 2.405 2.098 ( -0.759 -2.827 -1.342) 3.220 2.553 ( -1.464 5.008 3.344) 6.197 3.157 ( -4.426 5.010 -4.096) 7.841 3.467 ( 7.040 2.272 1.314) 7.514 3.804 ( -0.301 -1.508 3.146) 3.502 4.267 ( -0.694 -0.530 0.407) 0.964 4.491 ( 1.507 -0.627 -0.400) 1.681 4.528 ( 0.177 1.786 -0.499) 1.863 5.112 ( 2.007 0.841 -1.473) 2.627 5.761 ( -1.213 0.510 0.548) 1.426 5.943 ( -1.931 0.038 0.490) 1.992 6.197 ( 1.842 -0.723 -1.534) 2.503 6.313 ( 0.601 -2.317 -1.618) 2.889 6.450 ( 0.896 1.987 0.198) 2.189 ======================= Grid point 8 (7/86) ======================= q-point: ( 0.00 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -7.227 8.794 -6.201) 12.962 0.606 ( -7.808 6.025 -11.492) 15.144 1.079 ( -13.009 13.084 -15.305) 23.973 1.479 ( -1.095 -0.877 0.305) 1.435 1.533 ( -0.207 1.334 1.345) 1.906 1.754 ( 1.497 -0.997 3.252) 3.716 2.044 ( 3.372 -0.387 2.640) 4.300 2.073 ( -0.127 -2.822 0.641) 2.896 2.600 ( -0.946 1.294 4.861) 5.119 3.022 ( -0.249 0.126 -3.154) 3.166 3.732 ( 3.570 -3.433 -0.424) 4.971 3.942 ( 2.457 -2.359 4.339) 5.516 4.235 ( -1.170 0.319 0.588) 1.347 4.364 ( -3.699 4.491 0.455) 5.836 4.660 ( 3.127 -3.252 -1.896) 4.894 5.165 ( 3.262 -3.162 -5.033) 6.780 5.733 ( -0.316 1.394 0.367) 1.476 5.849 ( -2.737 0.953 1.968) 3.503 6.181 ( -0.781 1.264 -2.922) 3.278 6.286 ( -1.556 2.127 2.312) 3.506 6.520 ( 3.316 -3.790 -2.914) 5.818 ======================= Grid point 9 (8/86) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 6.261 7.603 -0.000) 9.848 1.145 ( 10.333 10.949 -0.000) 15.056 1.287 ( 4.190 5.572 -0.000) 6.972 1.437 ( -3.448 -6.220 0.000) 7.112 1.449 ( -5.922 2.600 -0.000) 6.468 1.701 ( 0.841 -8.271 0.000) 8.314 1.879 ( -5.940 -5.214 -0.000) 7.904 2.053 ( 1.130 2.457 -0.000) 2.704 2.658 ( 0.568 0.226 0.000) 0.611 3.092 ( 4.117 4.320 -0.000) 5.967 3.679 ( 1.409 0.606 0.000) 1.534 3.883 ( -2.640 -2.109 -0.000) 3.379 4.265 ( -0.356 0.253 -0.000) 0.437 4.480 ( 3.148 2.033 0.000) 3.748 4.543 ( -3.111 -2.821 -0.000) 4.200 5.078 ( 0.682 0.627 0.000) 0.926 5.771 ( 1.144 0.473 0.000) 1.238 5.915 ( 0.052 2.226 -0.000) 2.227 6.211 ( 1.767 -0.122 0.000) 1.771 6.256 ( -2.711 -3.221 0.000) 4.210 6.454 ( 0.720 1.956 -0.000) 2.084 ======================= Grid point 10 (9/86) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -4.161 -0.577 1.716) 4.538 1.121 ( 1.895 0.884 -0.461) 2.141 1.289 ( -2.119 -5.530 3.071) 6.671 1.435 ( 4.692 -5.798 0.052) 7.459 1.513 ( 1.910 0.422 0.351) 1.988 1.679 ( 0.813 -6.382 1.146) 6.535 1.857 ( -0.641 -6.527 1.214) 6.670 2.079 ( -0.571 -1.900 -4.084) 4.541 2.684 ( -0.739 6.476 2.497) 6.980 3.336 ( 6.535 6.326 1.375) 9.199 3.589 ( -4.926 7.859 -5.522) 10.795 3.758 ( -2.137 -0.828 0.765) 2.416 4.253 ( -0.610 -1.409 0.482) 1.610 4.408 ( 0.177 -3.458 -0.483) 3.496 4.599 ( 0.584 2.939 0.826) 3.109 5.127 ( 1.051 2.056 0.179) 2.316 5.789 ( -0.675 0.983 0.582) 1.327 5.946 ( 0.673 -0.188 -0.692) 0.983 6.165 ( 0.135 -2.472 -0.962) 2.656 6.267 ( 0.912 -2.825 -0.402) 2.996 6.497 ( 0.474 4.091 0.333) 4.131 ======================= Grid point 11 (10/86) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( -2.725 3.853 -0.886) 4.802 0.989 ( -1.716 3.408 -5.388) 6.603 1.359 ( -0.145 -2.779 -0.479) 2.824 1.471 ( 0.433 -1.188 -0.478) 1.352 1.494 ( 0.622 -1.377 -1.618) 2.214 1.829 ( 4.121 -0.990 -1.273) 4.425 1.969 ( 0.068 0.287 4.815) 4.824 2.039 ( 0.157 -2.039 -3.587) 4.129 2.607 ( -4.077 4.872 3.107) 7.072 3.160 ( -5.327 4.638 -4.346) 8.293 3.604 ( 1.921 -1.260 1.266) 2.623 3.760 ( 1.152 -1.455 4.227) 4.617 4.243 ( -0.294 0.017 0.224) 0.370 4.503 ( 0.493 -0.532 -0.325) 0.795 4.562 ( 0.017 0.254 -0.224) 0.340 5.151 ( 1.028 -0.924 -2.046) 2.469 5.774 ( -0.231 2.328 0.038) 2.339 5.882 ( -2.724 -0.234 1.185) 2.980 6.238 ( 2.345 -1.949 -1.801) 3.541 6.279 ( 1.713 -0.687 -1.755) 2.546 6.484 ( -0.798 0.149 -0.729) 1.091 ======================= Grid point 13 (11/86) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 1.388 -0.725 0.000) 1.566 1.177 ( -6.787 1.878 -0.000) 7.042 1.278 ( -7.721 -3.986 -0.000) 8.689 1.330 ( -3.879 -2.611 -0.000) 4.676 1.383 ( -0.931 -4.590 0.000) 4.683 1.576 ( 1.791 -3.165 0.000) 3.636 1.763 ( 3.369 2.225 0.000) 4.038 2.129 ( 0.359 0.387 -0.000) 0.528 2.714 ( 2.038 2.323 -0.000) 3.091 3.311 ( 5.834 5.767 0.000) 8.203 3.767 ( 1.122 -0.698 0.000) 1.322 3.827 ( 1.322 2.232 -0.000) 2.594 4.243 ( -2.112 -0.018 -0.000) 2.112 4.375 ( -3.849 -4.901 0.000) 6.232 4.594 ( 2.721 2.087 0.000) 3.429 5.137 ( 1.677 1.810 -0.000) 2.467 5.798 ( 0.309 0.678 -0.000) 0.745 5.964 ( 0.773 1.647 -0.000) 1.819 6.111 ( -1.630 -4.586 0.000) 4.867 6.240 ( -0.780 0.746 -0.000) 1.079 6.542 ( 2.291 2.621 -0.000) 3.481 ======================= Grid point 14 (12/86) ======================= q-point: ( 0.00 -0.75 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -1.025 2.263 1.533) 2.919 1.067 ( 0.661 0.887 1.340) 1.738 1.270 ( 4.331 -1.672 0.706) 4.696 1.437 ( 2.038 -3.891 1.824) 4.756 1.477 ( 4.811 -2.738 -0.238) 5.541 1.630 ( 2.206 -6.797 3.875) 8.129 1.809 ( 0.548 0.611 -1.913) 2.082 2.016 ( 0.688 -1.622 -5.265) 5.552 2.761 ( -3.253 3.841 3.122) 5.923 3.515 ( -1.193 1.240 2.408) 2.959 3.593 ( -5.561 4.009 -5.012) 8.492 3.723 ( -2.569 3.234 -0.371) 4.147 4.233 ( 1.606 0.223 0.073) 1.623 4.367 ( 3.005 -4.248 0.044) 5.204 4.638 ( -1.653 1.360 0.883) 2.315 5.168 ( -0.305 0.475 -0.245) 0.615 5.816 ( 0.489 1.577 0.489) 1.722 5.913 ( -2.637 0.052 -0.339) 2.660 6.137 ( 3.124 -3.687 -1.034) 4.942 6.257 ( 1.900 -0.953 -1.128) 2.407 6.554 ( -1.959 2.106 0.131) 2.879 ======================= Grid point 15 (13/86) ======================= q-point: ( 0.00 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( -1.514 6.626 0.786) 6.843 1.144 ( 3.435 2.856 -6.916) 8.233 1.349 ( 2.063 1.634 -0.401) 2.663 1.503 ( 3.463 1.681 -4.440) 5.876 1.563 ( 4.805 -0.387 1.503) 5.049 1.826 ( 0.199 -1.737 2.421) 2.986 1.983 ( -1.777 0.527 0.829) 2.030 2.059 ( 3.783 1.318 -0.497) 4.037 2.573 ( -4.916 1.130 1.948) 5.408 3.140 ( -4.542 4.120 -3.550) 7.086 3.479 ( -2.916 -6.583 2.442) 7.603 3.801 ( 1.899 0.072 1.927) 2.706 4.263 ( 0.218 1.263 -0.025) 1.282 4.487 ( 1.136 -2.246 0.011) 2.517 4.537 ( -2.102 0.169 -0.132) 2.113 5.114 ( -0.874 -2.050 -1.584) 2.734 5.787 ( -1.362 0.296 -0.095) 1.397 5.900 ( 1.199 3.018 0.760) 3.335 6.208 ( 0.408 -1.853 -0.894) 2.097 6.337 ( 2.872 -1.372 -0.688) 3.256 6.430 ( -2.581 -0.252 -1.103) 2.819 ======================= Grid point 16 (14/86) ======================= q-point: ( 0.00 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 1.000 6.381 1.994) 6.760 1.023 ( 1.933 9.127 0.171) 9.331 1.362 ( 3.502 0.957 -5.977) 6.993 1.518 ( -2.504 -0.539 -0.859) 2.702 1.581 ( -5.779 0.912 -1.203) 5.973 1.676 ( -3.508 1.169 0.069) 3.698 1.977 ( -3.686 -0.916 -2.209) 4.393 2.097 ( -1.402 1.802 0.962) 2.478 2.604 ( 3.230 -0.570 1.295) 3.527 3.097 ( 4.176 4.204 -1.539) 6.123 3.522 ( 3.396 -5.510 3.238) 7.237 3.849 ( -0.814 -2.361 0.919) 2.661 4.283 ( -0.201 1.005 0.959) 1.404 4.477 ( 0.067 -0.311 -0.811) 0.872 4.514 ( 0.709 -1.388 -0.674) 1.698 5.080 ( 1.145 -0.332 -1.311) 1.772 5.772 ( 0.400 1.067 0.389) 1.204 5.952 ( 0.189 1.370 0.328) 1.421 6.171 ( -0.821 -1.109 -0.851) 1.621 6.294 ( -1.372 0.311 -0.165) 1.417 6.454 ( 1.262 -0.042 0.175) 1.275 ======================= Grid point 17 (15/86) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.000 0.000 -0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.174 ( 0.000 0.000 -0.000) 0.000 1.242 ( 0.000 0.000 -0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 -0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.772 ( 0.000 0.000 -0.000) 0.000 3.470 ( 0.000 0.000 -0.000) 0.000 3.717 ( 0.000 0.000 -0.000) 0.000 3.932 ( 0.000 0.000 -0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.278 ( 0.000 0.000 -0.000) 0.000 4.650 ( 0.000 0.000 -0.000) 0.000 5.180 ( 0.000 0.000 -0.000) 0.000 5.811 ( 0.000 0.000 -0.000) 0.000 5.995 ( 0.000 0.000 0.000) 0.000 6.034 ( 0.000 0.000 -0.000) 0.000 6.236 ( 0.000 0.000 0.000) 0.000 6.602 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 19 (16/86) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 1.513 1.732 2.598) 3.470 1.234 ( -2.052 -2.313 -6.200) 6.928 1.314 ( 6.679 5.133 1.430) 8.544 1.391 ( 3.157 -1.097 0.688) 3.412 1.571 ( 3.828 -6.479 4.285) 8.660 1.589 ( 5.434 -0.642 -1.457) 5.663 1.819 ( 4.784 0.307 4.686) 6.704 2.073 ( 2.108 1.738 -4.109) 4.935 2.703 ( -5.484 0.037 1.909) 5.807 3.333 ( -7.014 -5.796 2.306) 9.386 3.548 ( -7.189 3.925 -5.214) 9.710 3.784 ( 0.598 2.871 0.297) 2.948 4.290 ( 0.859 0.005 -1.240) 1.509 4.384 ( 4.020 0.511 0.525) 4.086 4.586 ( -3.293 -0.883 1.319) 3.656 5.131 ( -2.011 -1.157 0.053) 2.320 5.809 ( -1.009 -1.098 -0.030) 1.492 5.932 ( 0.414 2.738 -0.208) 2.777 6.132 ( 2.349 -1.722 0.195) 2.920 6.286 ( 2.188 -1.147 -1.219) 2.755 6.507 ( -3.456 -0.154 0.044) 3.459 ======================= Grid point 35 (17/86) ======================= q-point: ( 0.06 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( -16.974 1.445 -0.000) 17.036 0.396 ( -18.775 -0.130 -0.000) 18.776 0.573 ( -26.628 -0.944 -0.000) 26.644 1.476 ( 1.097 0.898 0.000) 1.417 1.549 ( -4.280 -0.562 -0.000) 4.317 1.824 ( 3.370 -0.187 0.000) 3.375 2.088 ( 3.573 -0.031 0.000) 3.573 2.117 ( 1.091 0.104 0.000) 1.096 2.652 ( 0.480 -0.201 0.000) 0.521 2.966 ( -0.858 0.065 -0.000) 0.861 3.757 ( 4.361 -0.030 0.000) 4.361 4.025 ( 3.203 0.016 0.000) 3.203 4.237 ( -1.900 0.081 -0.000) 1.902 4.356 ( -2.787 -0.259 -0.000) 2.799 4.619 ( 1.901 0.154 0.000) 1.907 5.102 ( 1.606 -0.095 0.000) 1.609 5.732 ( -1.076 -0.448 -0.000) 1.166 5.861 ( -1.062 0.923 -0.000) 1.407 6.130 ( -1.230 -0.239 -0.000) 1.253 6.402 ( 0.529 -1.164 0.000) 1.278 6.447 ( 1.587 1.058 0.000) 1.908 ======================= Grid point 36 (18/86) ======================= q-point: ( 0.06 0.19 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 8.242 0.698 11.367) 14.057 0.598 ( 11.580 -0.996 15.231) 19.159 0.874 ( 18.044 0.329 19.461) 26.541 1.469 ( -0.761 -0.622 -0.638) 1.172 1.530 ( 4.449 0.386 -1.432) 4.690 1.773 ( -2.770 0.041 -4.368) 5.173 2.056 ( -3.138 0.750 -3.108) 4.480 2.098 ( 0.401 -0.699 -2.118) 2.266 2.585 ( 0.692 0.121 -5.804) 5.846 3.021 ( -0.624 -0.031 4.066) 4.113 3.770 ( -5.396 0.021 0.878) 5.467 3.972 ( -2.621 0.116 -4.228) 4.975 4.230 ( 1.350 -0.622 -0.305) 1.517 4.309 ( 6.260 0.540 -1.239) 6.404 4.698 ( -5.775 -0.049 2.457) 6.276 5.211 ( -7.344 0.044 6.263) 9.652 5.726 ( 1.093 0.602 -0.572) 1.373 5.823 ( 3.964 -0.899 -2.827) 4.951 6.164 ( 0.596 0.268 3.172) 3.239 6.261 ( 5.816 0.110 -2.017) 6.157 6.566 ( -5.939 -0.129 2.782) 6.560 ======================= Grid point 37 (19/86) ======================= q-point: ( 0.06 0.44 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 6.293 0.966 0.580) 6.393 1.186 ( 3.910 0.740 5.955) 7.163 1.373 ( -0.486 -1.233 0.017) 1.325 1.582 ( 1.711 -1.947 4.645) 5.320 1.642 ( -0.390 -2.404 -2.860) 3.756 1.766 ( 3.577 5.215 1.401) 6.477 1.954 ( 1.453 -0.464 -0.185) 1.536 2.114 ( 2.066 -1.228 -1.518) 2.843 2.511 ( 0.157 0.839 -3.315) 3.423 3.098 ( 3.123 -0.528 3.219) 4.516 3.446 ( -8.061 0.260 -1.242) 8.161 3.822 ( -0.368 0.018 -2.491) 2.518 4.269 ( 0.760 -0.277 -0.098) 0.815 4.486 ( 1.645 0.175 0.222) 1.669 4.522 ( -3.122 0.059 0.259) 3.134 5.104 ( -2.677 0.062 1.693) 3.169 5.764 ( 0.968 0.715 -0.426) 1.277 5.928 ( 2.621 -1.265 -0.501) 2.953 6.207 ( -1.224 0.344 1.355) 1.858 6.354 ( -2.170 1.405 1.640) 3.062 6.416 ( -0.394 -1.254 -0.012) 1.315 ======================= Grid point 38 (20/86) ======================= q-point: ( 0.06 -0.31 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( -8.515 -0.656 4.279) 9.552 1.026 ( -7.985 0.862 -7.362) 10.895 1.295 ( -0.296 1.808 -7.233) 7.461 1.506 ( 0.034 2.391 -1.850) 3.023 1.646 ( -3.234 0.606 -1.727) 3.716 1.781 ( -3.204 -6.056 2.751) 7.383 1.993 ( -1.601 1.346 2.222) 3.051 2.120 ( -0.934 0.577 -0.816) 1.368 2.568 ( 2.233 -0.132 1.867) 2.914 3.050 ( -3.555 0.183 -1.264) 3.777 3.492 ( 6.741 -0.668 2.609) 7.259 3.854 ( 3.021 0.421 0.503) 3.092 4.276 ( -0.619 0.563 0.553) 1.003 4.480 ( -1.707 -0.686 -0.357) 1.874 4.510 ( 2.667 -0.020 -0.650) 2.745 5.068 ( 0.848 -0.013 -1.433) 1.665 5.772 ( -0.615 -0.357 0.290) 0.768 5.936 ( -2.116 1.194 0.249) 2.443 6.185 ( -0.101 -0.603 -0.702) 0.931 6.324 ( 1.372 -1.618 -0.921) 2.313 6.429 ( -0.140 1.544 0.898) 1.792 ======================= Grid point 40 (21/86) ======================= q-point: ( 0.06 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 11.209 2.531 2.822) 11.832 0.819 ( 12.393 4.182 2.663) 13.348 1.279 ( 4.503 4.437 6.291) 8.918 1.449 ( -1.046 0.623 2.301) 2.604 1.555 ( 0.784 -4.443 -0.495) 4.539 1.781 ( 3.866 1.660 0.139) 4.210 1.991 ( -3.807 -0.509 0.127) 3.843 2.052 ( 0.502 -3.679 -0.378) 3.732 2.620 ( 0.322 1.670 -2.777) 3.257 3.033 ( 1.354 2.145 1.647) 3.024 3.645 ( -4.712 0.470 -1.265) 4.901 3.888 ( -2.768 -2.164 -3.250) 4.787 4.250 ( 0.964 0.021 -0.906) 1.323 4.450 ( 3.554 2.120 0.623) 4.185 4.583 ( -4.018 -0.853 0.827) 4.190 5.108 ( -2.173 -0.257 2.985) 3.701 5.767 ( 1.486 0.417 0.022) 1.543 5.871 ( 1.512 0.612 -1.008) 1.917 6.198 ( 0.321 1.260 1.562) 2.033 6.327 ( 1.420 -2.485 -1.025) 3.040 6.443 ( -3.088 0.154 1.749) 3.552 ======================= Grid point 41 (22/86) ======================= q-point: ( 0.06 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -1.785 1.596 0.934) 2.570 1.154 ( 0.190 -4.368 0.523) 4.403 1.410 ( 1.139 1.252 2.093) 2.692 1.501 ( 0.207 -6.101 -2.390) 6.556 1.600 ( 3.976 -3.822 4.512) 7.125 1.758 ( -4.791 -3.673 -5.493) 8.162 1.978 ( 0.022 -0.485 0.824) 0.956 2.093 ( 1.197 -4.600 -0.659) 4.799 2.577 ( -0.652 6.152 0.965) 6.261 3.217 ( 1.130 5.752 -0.188) 5.864 3.380 ( -0.956 3.910 -0.820) 4.108 3.806 ( 0.175 -1.197 0.560) 1.333 4.278 ( -0.057 -0.124 0.536) 0.553 4.455 ( 0.289 -1.923 -0.326) 1.972 4.542 ( -0.290 2.541 -0.368) 2.583 5.092 ( -0.059 1.481 0.082) 1.485 5.782 ( -0.697 0.732 0.363) 1.074 5.949 ( 1.342 -0.715 -0.179) 1.531 6.181 ( -0.465 -1.146 -0.495) 1.332 6.311 ( -0.635 -1.578 -0.340) 1.734 6.437 ( 0.510 2.228 0.717) 2.396 ======================= Grid point 43 (23/86) ======================= q-point: ( 0.06 -0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -12.679 5.380 2.900) 14.076 0.814 ( -10.715 1.116 -6.576) 12.622 1.305 ( -7.556 5.803 -9.238) 13.271 1.476 ( 0.127 0.046 -0.136) 0.191 1.568 ( -2.554 -4.820 2.090) 5.841 1.712 ( 3.109 0.859 -2.255) 3.935 1.987 ( 1.182 -0.151 1.379) 1.823 2.074 ( -0.220 -3.432 -0.840) 3.541 2.611 ( -0.032 1.838 2.838) 3.381 3.039 ( -1.635 2.127 -1.657) 3.153 3.636 ( 5.445 0.290 1.295) 5.605 3.893 ( 2.169 -1.934 3.303) 4.400 4.261 ( -1.169 -0.327 0.711) 1.407 4.436 ( -3.078 2.425 -0.727) 3.985 4.586 ( 3.980 -0.913 -0.719) 4.146 5.107 ( 2.184 -0.224 -3.014) 3.728 5.748 ( -1.090 0.602 0.450) 1.324 5.907 ( -2.712 0.322 0.810) 2.849 6.189 ( 0.192 1.347 -1.601) 2.101 6.299 ( 0.306 -2.081 0.450) 2.151 6.467 ( 1.501 -0.251 -1.268) 1.981 ======================= Grid point 44 (24/86) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 1.716 13.540 -0.000) 13.648 0.901 ( 11.664 14.040 -0.000) 18.253 1.133 ( 8.157 11.927 -0.000) 14.450 1.473 ( 0.236 -0.978 0.000) 1.006 1.593 ( -5.611 3.896 -0.000) 6.831 1.697 ( -1.288 -6.790 0.000) 6.911 1.999 ( -4.239 -2.746 -0.000) 5.051 2.059 ( -1.706 0.628 -0.000) 1.818 2.640 ( 0.954 -1.110 0.000) 1.463 3.022 ( 2.670 2.342 0.000) 3.552 3.654 ( 0.852 -4.114 0.000) 4.201 3.930 ( -1.756 -3.401 0.000) 3.827 4.272 ( -0.206 1.307 -0.000) 1.323 4.427 ( 1.639 2.392 -0.000) 2.900 4.576 ( -0.003 -3.321 0.000) 3.321 5.069 ( 0.281 -0.879 0.000) 0.923 5.754 ( 0.385 1.110 -0.000) 1.175 5.915 ( 0.342 2.267 -0.000) 2.293 6.172 ( 1.615 0.540 0.000) 1.703 6.314 ( -2.773 -2.327 -0.000) 3.620 6.447 ( 0.134 0.403 -0.000) 0.425 ======================= Grid point 45 (25/86) ======================= q-point: ( 0.06 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 5.662 0.935 2.417) 6.227 1.118 ( 0.203 4.160 -3.829) 5.658 1.300 ( 2.277 -1.270 -1.515) 3.016 1.363 ( -1.938 -2.626 2.450) 4.081 1.504 ( -0.087 -2.174 0.469) 2.225 1.714 ( -3.266 -8.990 3.331) 10.128 1.865 ( -1.088 -6.052 3.703) 7.177 2.080 ( 0.983 1.150 -2.379) 2.819 2.679 ( 0.969 4.082 1.361) 4.410 3.205 ( 5.911 6.504 1.587) 8.931 3.652 ( -1.017 5.436 -4.019) 6.837 3.797 ( -2.089 -1.642 -1.966) 3.305 4.257 ( 0.204 -0.802 -0.127) 0.838 4.449 ( -3.514 -3.052 -0.626) 4.696 4.571 ( 1.951 2.554 1.593) 3.587 5.110 ( 0.577 1.688 1.090) 2.090 5.795 ( 0.342 0.481 0.627) 0.861 5.917 ( 1.411 0.982 -1.043) 2.011 6.189 ( -1.930 -1.935 -0.700) 2.821 6.253 ( 0.467 -3.035 0.557) 3.121 6.481 ( 0.985 3.656 0.561) 3.828 ======================= Grid point 46 (26/86) ======================= q-point: ( 0.06 -0.56 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -5.257 2.470 4.241) 7.192 1.059 ( -4.079 -0.420 -1.765) 4.465 1.351 ( 0.696 -4.843 0.701) 4.943 1.455 ( 0.975 -0.144 0.079) 0.988 1.534 ( -3.430 -5.165 -3.367) 7.056 1.699 ( 7.395 -2.586 -3.923) 8.762 1.943 ( 1.605 -3.605 3.324) 5.160 2.015 ( 2.203 -4.815 -1.171) 5.423 2.687 ( -3.244 6.964 1.220) 7.779 3.290 ( -6.642 7.486 -5.393) 11.368 3.536 ( 4.111 4.244 2.608) 6.458 3.768 ( -1.091 -1.927 3.239) 3.923 4.250 ( -0.580 -0.964 0.500) 1.231 4.447 ( 3.504 -3.313 -0.048) 4.822 4.589 ( -1.451 3.315 -0.796) 3.705 5.135 ( 0.508 1.280 -1.074) 1.746 5.784 ( -0.798 1.666 0.339) 1.878 5.931 ( -1.653 -0.962 0.517) 1.982 6.170 ( 3.023 -2.052 -1.460) 3.935 6.266 ( 0.227 -2.037 -0.802) 2.201 6.500 ( -0.606 2.807 -0.120) 2.874 ======================= Grid point 48 (27/86) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 0.206 4.975 -0.000) 4.979 1.298 ( 3.489 -1.736 0.000) 3.897 1.316 ( 1.136 5.069 -0.000) 5.194 1.411 ( -5.822 2.571 -0.000) 6.364 1.466 ( -4.550 -6.135 0.000) 7.638 1.566 ( -3.623 1.467 -0.000) 3.908 1.781 ( -5.905 -3.550 -0.000) 6.891 2.115 ( 0.613 2.298 -0.000) 2.378 2.666 ( 2.498 0.665 0.000) 2.585 3.189 ( 5.897 5.200 0.000) 7.862 3.674 ( 5.886 -1.336 0.000) 6.035 3.838 ( -1.030 -2.545 0.000) 2.746 4.280 ( -1.446 1.331 -0.000) 1.965 4.453 ( -2.810 -4.674 0.000) 5.454 4.532 ( 2.920 1.973 0.000) 3.524 5.099 ( 1.911 1.331 0.000) 2.329 5.787 ( 0.653 0.961 -0.000) 1.162 5.957 ( -0.011 1.265 -0.000) 1.265 6.142 ( -1.233 -3.349 0.000) 3.569 6.268 ( -1.692 1.717 -0.000) 2.411 6.489 ( 2.490 1.367 0.000) 2.840 ======================= Grid point 49 (28/86) ======================= q-point: ( 0.06 0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( -3.128 1.644 4.564) 5.772 1.128 ( -5.019 -0.947 1.295) 5.269 1.190 ( 2.000 -2.715 2.053) 3.948 1.320 ( 4.160 -5.210 0.800) 6.715 1.463 ( -0.247 -3.110 5.751) 6.543 1.585 ( 2.491 -5.145 -1.017) 5.806 1.790 ( 1.563 1.147 -2.673) 3.302 2.032 ( -2.078 -2.646 -7.478) 8.200 2.794 ( 0.124 3.852 3.965) 5.530 3.463 ( 4.784 5.701 3.621) 8.277 3.697 ( -3.814 0.191 -2.819) 4.747 3.784 ( -1.560 5.101 -4.354) 6.886 4.215 ( -0.430 -2.112 0.590) 2.235 4.329 ( 0.207 -3.768 -0.308) 3.786 4.651 ( 0.469 1.914 1.323) 2.373 5.166 ( 0.581 1.495 0.186) 1.614 5.811 ( 0.044 0.988 0.895) 1.333 5.952 ( -0.669 0.808 -1.349) 1.709 6.091 ( 0.710 -4.063 -0.602) 4.169 6.232 ( 0.539 -0.767 -0.578) 1.101 6.573 ( 0.174 2.924 0.265) 2.941 ======================= Grid point 50 (29/86) ======================= q-point: ( 0.06 -0.56 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -1.339 5.830 2.974) 6.681 1.093 ( 1.148 5.093 -3.246) 6.148 1.302 ( 1.685 -1.956 -0.909) 2.737 1.447 ( 2.163 0.685 -2.395) 3.299 1.482 ( 2.819 -1.777 -1.077) 3.502 1.771 ( 4.955 -3.882 -0.459) 6.311 1.946 ( 4.627 -2.278 0.890) 5.233 1.995 ( 2.961 -1.748 1.197) 3.641 2.695 ( -6.327 3.169 0.467) 7.092 3.273 ( -7.968 5.926 -4.884) 11.066 3.558 ( -4.422 -3.262 3.991) 6.792 3.755 ( 2.314 0.831 1.761) 3.024 4.255 ( 0.705 1.048 -0.049) 1.264 4.440 ( 3.197 -3.791 0.277) 4.967 4.594 ( -2.976 1.403 -0.353) 3.310 5.136 ( -1.209 -0.510 -1.195) 1.775 5.811 ( -0.775 0.633 -0.725) 1.236 5.891 ( -0.516 1.603 1.299) 2.126 6.182 ( 2.364 -2.755 -0.242) 3.638 6.272 ( 2.754 -0.372 -1.346) 3.087 6.494 ( -3.312 0.701 -0.593) 3.437 ======================= Grid point 52 (30/86) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -0.923 -1.397 0.000) 1.674 1.123 ( -7.381 -6.067 -0.000) 9.555 1.243 ( -6.062 0.792 -0.000) 6.113 1.318 ( -5.486 1.755 -0.000) 5.760 1.400 ( -2.006 4.143 -0.000) 4.604 1.519 ( -2.186 -0.101 -0.000) 2.188 1.836 ( 4.892 2.677 0.000) 5.577 2.110 ( -0.183 -1.936 0.000) 1.945 2.745 ( 2.476 0.401 0.000) 2.508 3.420 ( 4.474 4.541 -0.000) 6.374 3.724 ( 0.273 -2.770 0.000) 2.783 3.830 ( 6.961 -2.827 0.000) 7.513 4.269 ( -5.921 -0.460 -0.000) 5.939 4.289 ( -0.929 0.056 -0.000) 0.931 4.626 ( 2.237 0.834 0.000) 2.388 5.165 ( 1.337 0.848 0.000) 1.583 5.814 ( -0.127 0.698 -0.000) 0.710 5.955 ( 1.982 -2.592 0.000) 3.263 6.081 ( -2.747 2.067 -0.000) 3.437 6.256 ( -1.846 0.712 -0.000) 1.979 6.572 ( 2.690 0.208 0.000) 2.698 ======================= Grid point 53 (31/86) ======================= q-point: ( 0.06 0.19 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( -1.340 1.572 4.787) 5.214 1.143 ( 5.007 5.702 1.586) 7.752 1.244 ( 4.294 -0.468 0.444) 4.342 1.338 ( 4.866 -3.523 0.000) 6.008 1.456 ( 1.735 -1.781 1.774) 3.054 1.524 ( 2.886 -1.461 4.204) 5.304 1.793 ( -1.625 -2.175 -2.771) 3.879 2.027 ( 2.396 2.347 -7.237) 7.977 2.798 ( -3.422 -0.206 3.844) 5.151 3.468 ( -5.654 -4.852 4.271) 8.588 3.669 ( -2.864 3.258 -4.259) 6.079 3.797 ( -2.987 2.353 -3.008) 4.848 4.248 ( 3.790 -0.049 -1.170) 3.967 4.305 ( 2.500 0.190 0.896) 2.662 4.646 ( -2.301 -0.518 1.486) 2.788 5.167 ( -1.365 -0.603 0.133) 1.498 5.822 ( -0.182 -0.658 0.671) 0.957 5.941 ( -1.458 1.944 -1.132) 2.681 6.078 ( 2.864 -1.394 -0.151) 3.189 6.243 ( 1.648 -0.525 -0.985) 1.991 6.575 ( -2.703 -0.140 0.207) 2.714 ======================= Grid point 56 (32/86) ======================= q-point: ( 0.06 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( -0.743 -1.778 -0.009) 1.927 1.162 ( 2.289 5.061 1.821) 5.845 1.401 ( 1.025 1.129 -2.278) 2.742 1.453 ( -2.468 -1.772 -4.159) 5.150 1.660 ( -7.370 4.111 0.035) 8.440 1.701 ( -4.041 0.750 2.994) 5.085 1.944 ( -5.631 -2.011 -3.613) 6.986 2.113 ( -1.609 -0.732 1.780) 2.508 2.589 ( 5.283 -1.205 0.170) 5.421 3.204 ( 4.881 5.454 -0.718) 7.354 3.420 ( 4.666 -3.661 3.612) 6.944 3.796 ( -0.330 -2.623 -1.373) 2.979 4.294 ( 0.438 -0.382 0.802) 0.991 4.448 ( -2.168 -0.083 -0.289) 2.189 4.528 ( 2.007 0.841 -0.780) 2.312 5.093 ( 1.469 1.550 0.036) 2.136 5.788 ( 0.943 0.432 0.194) 1.055 5.947 ( -0.819 -1.983 -0.062) 2.147 6.173 ( -1.540 1.630 -0.283) 2.260 6.315 ( -0.434 1.647 0.552) 1.791 6.455 ( 1.404 -0.014 0.748) 1.591 ======================= Grid point 57 (33/86) ======================= q-point: ( 0.06 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 2.143 1.537 0.000) 2.637 1.116 ( 6.597 5.333 0.000) 8.483 1.162 ( -2.958 -0.558 -0.000) 3.010 1.290 ( -2.326 4.472 -0.000) 5.041 1.396 ( -1.683 3.985 -0.000) 4.326 1.604 ( -1.018 6.796 -0.000) 6.872 1.834 ( -2.281 -4.383 0.000) 4.941 2.117 ( 1.588 0.533 0.000) 1.675 2.740 ( -0.285 -3.020 0.000) 3.033 3.421 ( -4.629 -4.185 -0.000) 6.240 3.730 ( 3.020 0.881 0.000) 3.146 3.840 ( 2.614 -7.640 0.000) 8.075 4.207 ( 0.422 1.981 -0.000) 2.025 4.333 ( -0.032 4.179 -0.000) 4.179 4.632 ( -0.791 -1.675 0.000) 1.852 5.163 ( -0.823 -1.512 0.000) 1.721 5.801 ( -0.142 -0.862 0.000) 0.874 5.968 ( 1.197 -1.176 0.000) 1.678 6.099 ( -1.192 4.415 -0.000) 4.573 6.240 ( -0.755 0.549 -0.000) 0.934 6.570 ( -0.238 -2.959 0.000) 2.969 ======================= Grid point 58 (34/86) ======================= q-point: ( 0.06 0.19 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 0.267 -4.535 2.192) 5.044 1.140 ( -6.529 -6.315 -8.754) 12.615 1.353 ( 6.751 0.772 -0.036) 6.795 1.432 ( 1.508 -2.671 2.777) 4.137 1.494 ( 3.534 2.227 0.500) 4.206 1.606 ( 3.809 4.430 3.873) 7.010 1.856 ( 6.453 3.164 5.826) 9.252 2.089 ( -0.038 -0.731 -2.887) 2.978 2.682 ( -4.118 -1.611 1.147) 4.568 3.209 ( -6.380 -5.889 2.126) 8.939 3.617 ( -5.426 2.562 -4.303) 7.384 3.824 ( 1.480 1.062 -1.664) 2.468 4.267 ( 1.180 -1.081 -0.959) 1.866 4.447 ( 3.045 4.018 -0.164) 5.044 4.559 ( -3.140 -1.552 1.836) 3.954 5.111 ( -1.709 -0.707 1.023) 2.114 5.788 ( -1.037 -0.956 0.020) 1.411 5.947 ( 0.446 -1.242 -0.794) 1.540 6.148 ( 1.522 3.109 0.637) 3.520 6.262 ( 1.681 -1.103 -0.341) 2.039 6.494 ( -2.582 -1.136 0.376) 2.845 ======================= Grid point 60 (35/86) ======================= q-point: ( 0.06 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -1.313 -1.469 1.287) 2.353 1.165 ( -7.903 -5.298 2.441) 9.823 1.325 ( 0.307 3.567 1.194) 3.774 1.430 ( -0.761 1.005 -0.611) 1.401 1.591 ( -3.968 -0.187 5.289) 6.615 1.691 ( -3.471 4.694 -6.871) 9.016 1.840 ( -2.850 1.797 -4.121) 5.323 2.045 ( -1.792 -0.378 1.502) 2.368 2.667 ( 5.752 -3.743 -1.510) 7.027 3.386 ( 8.640 -3.330 4.346) 10.228 3.509 ( 3.513 2.823 -0.066) 4.507 3.720 ( -1.568 -2.927 -1.628) 3.699 4.260 ( -0.859 -1.633 0.318) 1.872 4.434 ( -3.167 3.827 -0.287) 4.976 4.589 ( 2.897 -0.681 -0.561) 3.028 5.156 ( 0.748 1.301 0.629) 1.628 5.823 ( 0.550 -0.576 0.420) 0.901 5.867 ( 0.880 -2.275 -0.852) 2.584 6.196 ( -2.352 4.011 0.837) 4.724 6.308 ( -2.866 0.967 1.715) 3.477 6.502 ( 2.755 -0.518 0.140) 2.807 ======================= Grid point 61 (36/86) ======================= q-point: ( 0.06 -0.06 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -6.774 -2.246 -0.000) 7.136 1.154 ( 7.315 -0.653 0.000) 7.344 1.321 ( 0.484 -0.855 0.000) 0.982 1.397 ( -1.659 -2.254 0.000) 2.799 1.442 ( -2.007 5.748 -0.000) 6.088 1.681 ( 2.230 9.126 -0.000) 9.394 1.824 ( -0.763 6.408 -0.000) 6.453 2.097 ( -2.464 -2.296 -0.000) 3.368 2.662 ( 0.086 -2.523 0.000) 2.525 3.191 ( -5.582 -5.853 0.000) 8.088 3.699 ( -0.120 -5.737 0.000) 5.738 3.822 ( 3.437 1.001 0.000) 3.579 4.258 ( 0.390 0.918 -0.000) 0.998 4.461 ( 3.865 3.117 0.000) 4.965 4.546 ( -2.681 -2.421 -0.000) 3.612 5.097 ( -1.155 -1.905 0.000) 2.227 5.788 ( -0.240 -0.324 0.000) 0.403 5.929 ( -1.399 -1.296 -0.000) 1.907 6.200 ( 2.138 1.421 0.000) 2.567 6.246 ( -1.245 3.397 -0.000) 3.618 6.474 ( -1.146 -3.657 0.000) 3.832 ======================= Grid point 63 (37/86) ======================= q-point: ( 0.06 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 1.750 -3.970 5.901) 7.324 1.018 ( -4.124 -8.024 10.391) 13.761 1.353 ( -0.046 0.577 1.417) 1.530 1.489 ( -1.119 0.678 1.714) 2.156 1.541 ( -3.477 -2.523 -1.314) 4.492 1.818 ( 5.802 -4.110 2.044) 7.399 1.943 ( 1.081 -0.567 -3.967) 4.150 2.052 ( -1.182 -0.551 0.015) 1.304 2.532 ( 3.138 -2.810 -5.210) 6.700 3.085 ( 2.015 -1.070 3.049) 3.808 3.617 ( 0.004 6.420 -1.305) 6.551 3.813 ( -2.994 1.420 -3.047) 4.502 4.238 ( -0.061 -0.983 -0.136) 0.994 4.463 ( 2.879 -3.623 0.582) 4.664 4.592 ( -1.624 4.232 -0.174) 4.536 5.173 ( -0.927 3.603 2.689) 4.591 5.766 ( 1.026 -1.816 -0.165) 2.093 5.842 ( 0.487 -2.348 -1.505) 2.831 6.247 ( 0.571 1.721 2.846) 3.374 6.335 ( -2.429 -1.536 1.821) 3.402 6.474 ( 0.065 3.778 1.061) 3.924 ======================= Grid point 64 (38/86) ======================= q-point: ( 0.06 0.69 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( -0.083 0.740 2.796) 2.894 1.105 ( 2.732 3.940 1.996) 5.193 1.297 ( -2.805 1.705 -3.839) 5.051 1.485 ( -0.021 0.373 1.742) 1.781 1.559 ( -2.032 4.675 -1.591) 5.340 1.745 ( -4.304 3.007 -1.087) 5.362 1.827 ( 1.636 4.036 -1.703) 4.677 2.075 ( -0.113 3.566 1.697) 3.951 2.642 ( 3.397 -7.546 -2.169) 8.555 3.409 ( 3.963 -7.709 4.524) 9.777 3.518 ( -2.778 -3.111 1.175) 4.333 3.702 ( 2.929 0.692 -2.798) 4.110 4.244 ( 0.118 1.037 -0.138) 1.052 4.446 ( -2.905 3.239 -0.169) 4.354 4.593 ( 1.120 -2.866 -0.213) 3.084 5.152 ( -1.415 -0.893 0.534) 1.757 5.776 ( 0.483 -1.794 -0.355) 1.891 5.926 ( 2.507 0.807 -0.038) 2.634 6.205 ( -3.478 2.335 1.511) 4.453 6.291 ( -1.376 2.604 1.250) 3.200 6.499 ( 0.189 -2.889 -0.114) 2.898 ======================= Grid point 65 (39/86) ======================= q-point: ( 0.06 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( -12.544 -2.463 -0.000) 12.783 0.901 ( -13.787 -11.561 -0.000) 17.993 1.146 ( -11.472 -7.251 -0.000) 13.571 1.423 ( 2.397 0.193 0.000) 2.405 1.563 ( 1.132 5.231 -0.000) 5.352 1.791 ( -2.291 0.286 -0.000) 2.308 1.974 ( 4.096 3.766 0.000) 5.564 2.060 ( 0.216 2.780 -0.000) 2.789 2.649 ( 0.928 -0.778 0.000) 1.211 3.017 ( -2.193 -2.778 0.000) 3.540 3.661 ( 3.557 -0.928 0.000) 3.676 3.925 ( 3.716 1.829 0.000) 4.142 4.264 ( -0.720 0.129 -0.000) 0.732 4.442 ( -3.257 -1.493 -0.000) 3.583 4.571 ( 3.449 -0.076 0.000) 3.450 5.071 ( 0.897 -0.230 0.000) 0.926 5.766 ( -1.339 -0.195 -0.000) 1.353 5.882 ( -1.160 -0.662 -0.000) 1.335 6.182 ( -1.163 -1.619 0.000) 1.994 6.353 ( 1.143 4.488 -0.000) 4.631 6.414 ( 0.718 -1.763 0.000) 1.904 ======================= Grid point 67 (40/86) ======================= q-point: ( 0.06 0.44 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 2.925 -1.676 6.669) 7.473 0.995 ( 6.932 3.835 8.372) 11.526 1.409 ( 1.252 0.860 -0.093) 1.522 1.465 ( 1.344 1.019 -1.076) 2.000 1.566 ( 2.686 3.630 3.103) 5.479 1.776 ( 0.460 -5.850 1.722) 6.116 1.949 ( 1.253 -1.320 -1.665) 2.467 2.070 ( 1.809 0.973 -0.986) 2.279 2.519 ( 2.071 -3.248 -5.627) 6.819 3.092 ( 1.600 -2.095 3.131) 4.093 3.617 ( -6.913 0.221 -0.328) 6.925 3.807 ( -1.069 2.669 -4.112) 5.018 4.252 ( 0.956 0.599 -0.141) 1.138 4.453 ( 3.556 -3.287 0.821) 4.912 4.594 ( -4.213 1.664 -0.204) 4.534 5.171 ( -3.678 0.925 2.670) 4.638 5.737 ( 1.049 -1.002 -0.578) 1.562 5.882 ( 3.717 -0.498 -1.372) 3.993 6.240 ( -2.018 -0.736 3.090) 3.763 6.319 ( 0.382 2.361 2.305) 3.321 6.487 ( -2.857 0.153 0.564) 2.916 ======================= Grid point 68 (41/86) ======================= q-point: ( 0.06 -0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 3.694 1.333 0.692) 3.987 1.115 ( -4.777 0.871 -2.692) 5.552 1.346 ( -1.866 -0.460 -2.856) 3.443 1.498 ( -4.124 0.194 -4.994) 6.480 1.569 ( 0.894 6.912 3.421) 7.763 1.825 ( 1.241 6.013 0.377) 6.151 1.974 ( 0.706 3.616 1.392) 3.939 2.112 ( -1.736 1.445 0.562) 2.327 2.554 ( 3.060 -5.256 -0.923) 6.151 3.217 ( -6.804 -4.885 0.010) 8.376 3.444 ( 4.489 -5.689 3.992) 8.273 3.778 ( 2.633 0.989 -1.794) 3.336 4.271 ( 0.265 0.460 -0.213) 0.572 4.461 ( -0.248 1.611 0.243) 1.648 4.541 ( -0.327 -2.372 -0.295) 2.413 5.090 ( -1.423 -1.361 -0.067) 1.970 5.774 ( 0.879 -0.396 -0.273) 1.002 5.954 ( -0.839 0.415 0.239) 0.967 6.192 ( -0.546 0.562 0.476) 0.917 6.322 ( -0.536 1.390 0.437) 1.553 6.431 ( -0.838 -1.470 0.175) 1.701 ======================= Grid point 69 (42/86) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -14.201 1.605 -0.000) 14.291 0.758 ( -16.338 -0.027 -0.000) 16.338 1.044 ( -17.089 -0.974 -0.000) 17.117 1.446 ( 0.541 1.704 -0.000) 1.788 1.634 ( -0.990 1.282 -0.000) 1.620 1.753 ( 0.678 -3.173 0.000) 3.244 2.024 ( 1.810 0.988 0.000) 2.062 2.097 ( 0.590 -0.343 0.000) 0.682 2.632 ( 1.523 -0.414 0.000) 1.578 2.990 ( -1.487 0.252 -0.000) 1.508 3.648 ( 5.900 -0.235 0.000) 5.905 3.948 ( 4.195 0.130 0.000) 4.197 4.270 ( -1.159 0.343 -0.000) 1.209 4.420 ( -3.151 -0.677 -0.000) 3.223 4.565 ( 3.214 0.232 0.000) 3.223 5.067 ( 1.515 -0.100 0.000) 1.518 5.757 ( -1.188 -0.574 -0.000) 1.319 5.894 ( -2.070 1.434 -0.000) 2.518 6.159 ( -1.355 -0.394 -0.000) 1.411 6.365 ( 2.856 -2.112 0.000) 3.552 6.431 ( -0.161 1.873 -0.000) 1.880 ======================= Grid point 70 (43/86) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( -0.000 0.000 19.370) 19.370 0.432 ( -0.000 0.000 19.370) 19.370 0.604 ( -0.000 0.000 27.892) 27.892 1.476 ( 0.000 -0.000 -0.855) 0.855 1.476 ( 0.000 -0.000 -0.855) 0.855 1.806 ( 0.000 -0.000 -4.889) 4.889 2.092 ( 0.000 -0.000 -3.544) 3.544 2.092 ( 0.000 -0.000 -3.544) 3.544 2.579 ( 0.000 -0.000 -7.482) 7.482 3.030 ( -0.000 0.000 4.974) 4.974 3.831 ( -0.000 0.000 1.523) 1.523 4.008 ( 0.000 -0.000 -4.075) 4.075 4.213 ( -0.000 0.000 0.181) 0.181 4.213 ( -0.000 0.000 0.181) 0.181 4.782 ( 0.000 -0.000 -0.586) 0.586 5.390 ( -0.000 0.000 0.370) 0.370 5.713 ( 0.000 -0.000 -0.590) 0.590 5.713 ( 0.000 -0.000 -0.590) 0.590 6.157 ( -0.000 0.000 3.787) 3.787 6.157 ( -0.000 0.000 3.787) 3.787 6.653 ( 0.000 -0.000 -0.093) 0.093 ======================= Grid point 71 (44/86) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 4.189 0.387 7.934) 8.980 1.072 ( 7.100 1.146 10.037) 12.347 1.379 ( 0.967 -2.404 2.288) 3.457 1.504 ( 4.636 0.459 2.540) 5.306 1.608 ( 4.819 -1.636 1.741) 5.379 1.691 ( 2.630 2.496 -0.575) 3.672 1.932 ( -0.450 -0.052 -2.395) 2.438 2.073 ( 2.291 -0.609 -3.236) 4.011 2.490 ( 2.002 0.548 -5.933) 6.286 3.069 ( -0.327 -0.211 2.642) 2.671 3.618 ( -7.936 -0.094 -0.960) 7.994 3.844 ( -2.141 0.368 -2.937) 3.653 4.251 ( 1.006 -0.812 0.016) 1.293 4.420 ( 4.582 0.631 0.424) 4.644 4.611 ( -4.926 -0.059 -0.048) 4.927 5.183 ( -4.971 0.055 2.946) 5.778 5.738 ( 1.454 1.049 -0.739) 1.939 5.859 ( 3.945 -1.474 -1.398) 4.437 6.234 ( -1.305 0.315 3.331) 3.591 6.353 ( 1.936 0.665 2.538) 3.260 6.482 ( -5.368 -0.595 0.560) 5.430 ======================= Grid point 72 (45/86) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 1.379 0.577 2.658) 3.050 1.145 ( -4.178 0.873 -4.752) 6.387 1.345 ( -3.727 1.959 -3.390) 5.405 1.491 ( -0.303 -1.148 -6.179) 6.292 1.684 ( 0.074 3.351 3.430) 4.796 1.843 ( -2.111 -5.400 2.700) 6.396 2.004 ( 0.833 -0.181 1.802) 1.993 2.131 ( 0.845 0.027 -0.793) 1.159 2.511 ( 3.098 1.425 0.170) 3.415 3.157 ( -5.650 -0.493 0.102) 5.672 3.376 ( 3.459 -0.598 2.898) 4.552 3.794 ( 2.604 0.507 -1.991) 3.317 4.280 ( 0.242 0.619 0.156) 0.683 4.474 ( -0.267 -0.355 -0.070) 0.450 4.511 ( -0.384 -0.410 -0.195) 0.595 5.077 ( -1.640 0.084 0.041) 1.643 5.774 ( 0.415 0.358 -0.003) 0.548 5.958 ( 0.392 -0.163 0.036) 0.426 6.193 ( -1.144 -0.455 0.054) 1.232 6.319 ( -1.230 -0.530 -0.283) 1.369 6.437 ( -0.300 0.872 1.306) 1.599 ======================= Grid point 78 (46/86) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 4.963 5.863 4.153) 8.733 0.978 ( 10.204 8.951 -8.002) 15.757 1.344 ( -2.829 2.153 1.325) 3.794 1.437 ( -4.052 -3.205 0.696) 5.213 1.496 ( -0.167 0.435 1.344) 1.423 1.744 ( 1.016 -5.764 4.726) 7.523 1.936 ( -5.103 -4.311 4.316) 7.953 2.044 ( 1.573 2.773 -1.250) 3.424 2.651 ( 1.757 1.385 -0.902) 2.412 3.102 ( 4.069 4.420 1.238) 6.134 3.648 ( 0.779 -0.470 -2.417) 2.583 3.846 ( -2.520 -1.526 -3.334) 4.449 4.254 ( -0.114 0.328 -0.771) 0.845 4.490 ( 1.552 1.007 0.761) 2.001 4.552 ( -1.610 -1.715 0.606) 2.429 5.104 ( 0.037 -0.022 2.091) 2.091 5.773 ( 1.527 0.424 0.102) 1.588 5.905 ( -0.106 2.300 -0.871) 2.461 6.214 ( 0.379 -0.972 0.480) 1.149 6.258 ( -1.497 -2.374 0.324) 2.826 6.465 ( 0.355 1.516 0.914) 1.805 ======================= Grid point 79 (47/86) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( -1.366 0.210 0.863) 1.629 1.117 ( -1.489 1.612 2.554) 3.367 1.335 ( 2.267 -6.802 -0.040) 7.170 1.435 ( -0.295 -1.280 -1.780) 2.212 1.505 ( 4.764 -5.164 2.399) 7.424 1.677 ( -4.838 -3.691 -2.643) 6.634 1.922 ( 0.287 -4.609 0.108) 4.619 1.978 ( 0.548 -6.049 -0.557) 6.100 2.725 ( -0.284 7.332 0.529) 7.356 3.371 ( 1.605 8.625 0.694) 8.800 3.487 ( -1.866 6.140 -1.968) 6.713 3.775 ( 0.601 -1.743 0.869) 2.039 4.267 ( -0.490 -1.119 0.852) 1.490 4.396 ( 0.497 -3.660 -0.601) 3.743 4.606 ( -0.165 3.396 -0.336) 3.416 5.131 ( -0.049 2.089 0.102) 2.092 5.803 ( -0.902 1.294 0.579) 1.681 5.933 ( 1.575 -0.739 -0.421) 1.790 6.143 ( -0.603 -2.581 -0.849) 2.783 6.265 ( -0.200 -2.420 0.445) 2.469 6.505 ( 0.174 3.892 0.303) 3.908 ======================= Grid point 82 (48/86) ======================= q-point: ( 0.12 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -0.437 8.574 -0.000) 8.585 1.160 ( 8.750 10.818 -0.000) 13.914 1.211 ( 4.153 -1.619 0.000) 4.457 1.506 ( -0.138 -5.574 0.000) 5.576 1.561 ( -5.764 4.686 -0.000) 7.429 1.697 ( -7.148 3.919 -0.000) 8.152 1.941 ( -7.674 -2.948 -0.000) 8.221 2.110 ( 0.170 3.185 -0.000) 3.190 2.615 ( 2.264 -1.190 0.000) 2.557 3.083 ( 4.049 3.971 0.000) 5.671 3.565 ( 4.103 -4.476 0.000) 6.072 3.854 ( -0.455 -3.988 0.000) 4.014 4.296 ( 0.009 1.046 -0.000) 1.046 4.466 ( 0.520 0.555 -0.000) 0.760 4.506 ( 0.002 -2.157 0.000) 2.157 5.065 ( 1.256 0.592 0.000) 1.389 5.776 ( 0.298 0.974 -0.000) 1.018 5.956 ( 0.368 1.291 -0.000) 1.342 6.162 ( -0.827 -1.042 0.000) 1.330 6.295 ( -0.842 0.538 -0.000) 0.999 6.456 ( 0.680 0.473 0.000) 0.828 ======================= Grid point 83 (49/86) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 2.321 0.883 2.251) 3.352 1.182 ( -3.548 2.172 -0.582) 4.201 1.255 ( -1.670 -2.233 -2.340) 3.640 1.341 ( -6.313 -0.350 3.306) 7.135 1.465 ( 0.100 -4.262 3.317) 5.401 1.549 ( -0.318 -3.658 -0.045) 3.672 1.774 ( -1.081 -1.768 2.239) 3.051 2.076 ( -1.615 -1.662 -5.492) 5.961 2.759 ( 3.031 3.278 3.425) 5.627 3.344 ( 6.508 6.795 3.116) 9.911 3.717 ( 3.117 -0.594 -3.968) 5.080 3.792 ( -1.206 1.818 -3.120) 3.807 4.240 ( -1.414 -0.415 -0.252) 1.495 4.369 ( -3.780 -4.306 -0.267) 5.736 4.620 ( 2.460 1.985 1.771) 3.623 5.144 ( 1.430 1.522 0.628) 2.181 5.806 ( 0.583 0.687 0.735) 1.163 5.946 ( 0.489 1.342 -1.533) 2.095 6.110 ( -1.932 -4.060 0.059) 4.497 6.235 ( -0.802 0.183 -0.335) 0.888 6.547 ( 2.226 2.518 0.375) 3.381 ======================= Grid point 84 (50/86) ======================= q-point: ( 0.12 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( -2.721 3.929 2.468) 5.379 1.105 ( -2.634 3.866 3.451) 5.813 1.265 ( 2.664 -3.302 -1.517) 4.506 1.417 ( 3.242 -5.508 -2.218) 6.765 1.452 ( -1.579 -0.993 -0.434) 1.915 1.650 ( 5.275 -1.236 -5.137) 7.466 1.858 ( 3.518 -4.118 -1.108) 5.528 1.915 ( 4.118 -4.366 4.408) 7.446 2.806 ( -4.039 4.192 0.047) 5.821 3.442 ( -7.909 6.851 -5.870) 11.998 3.623 ( -0.580 3.261 4.615) 5.681 3.728 ( -0.407 -1.528 1.756) 2.363 4.235 ( 1.005 -0.407 0.182) 1.099 4.367 ( 3.503 -3.999 0.016) 5.316 4.646 ( -1.929 2.029 -0.414) 2.830 5.159 ( -0.880 0.915 -0.614) 1.411 5.820 ( -0.383 1.416 -0.289) 1.495 5.916 ( -1.437 -0.171 0.878) 1.693 6.117 ( 3.317 -2.750 -0.662) 4.360 6.236 ( 0.964 -0.906 -0.589) 1.448 6.554 ( -2.227 2.147 -0.173) 3.098 ======================= Grid point 86 (51/86) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -2.492 -0.946 -0.000) 2.666 1.294 ( -4.518 -5.042 0.000) 6.770 1.315 ( -1.301 -0.382 -0.000) 1.356 1.404 ( -1.906 3.968 -0.000) 4.402 1.479 ( -6.429 3.308 -0.000) 7.230 1.622 ( -6.971 2.086 -0.000) 7.277 1.764 ( -0.793 1.429 -0.000) 1.635 2.117 ( -0.682 -2.052 0.000) 2.162 2.678 ( 3.930 0.055 0.000) 3.930 3.308 ( 6.006 6.293 -0.000) 8.699 3.622 ( 8.077 -3.769 0.000) 8.913 3.771 ( -0.051 -3.860 0.000) 3.860 4.307 ( -0.574 -0.416 -0.000) 0.709 4.378 ( -4.345 -0.553 -0.000) 4.380 4.568 ( 3.047 1.364 0.000) 3.338 5.130 ( 1.948 1.621 0.000) 2.534 5.809 ( 0.696 1.154 -0.000) 1.348 5.935 ( -0.004 -3.310 0.000) 3.310 6.131 ( -2.141 2.332 -0.000) 3.166 6.302 ( -2.202 1.492 -0.000) 2.660 6.506 ( 3.252 0.291 0.000) 3.265 ======================= Grid point 87 (52/86) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( -0.000 0.000 8.265) 8.265 1.086 ( -0.000 -0.000 3.196) 3.196 1.189 ( -0.000 -0.000 1.495) 1.495 1.247 ( 0.000 -0.000 -0.955) 0.955 1.453 ( 0.000 -0.000 7.858) 7.858 1.496 ( -0.000 0.000 -0.784) 0.784 1.825 ( -0.000 -0.000 -5.585) 5.585 1.993 ( -0.000 -0.000 -9.456) 9.456 2.834 ( -0.000 -0.000 4.477) 4.477 3.535 ( -0.000 -0.000 5.761) 5.761 3.679 ( -0.000 -0.000 -2.884) 2.884 3.858 ( -0.000 -0.000 -6.425) 6.425 4.186 ( -0.000 -0.000 0.191) 0.191 4.284 ( -0.000 -0.000 0.420) 0.420 4.671 ( -0.000 -0.000 1.514) 1.514 5.182 ( -0.000 -0.000 0.158) 0.158 5.822 ( -0.000 -0.000 0.991) 0.991 5.970 ( -0.000 -0.000 -2.001) 2.001 6.035 ( -0.000 -0.000 0.087) 0.087 6.225 ( -0.000 -0.000 -0.796) 0.796 6.605 ( -0.000 -0.000 0.224) 0.224 ======================= Grid point 92 (53/86) ======================= q-point: ( 0.12 -0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -1.704 2.817 -0.000) 3.292 1.049 ( -1.985 -0.326 -0.000) 2.012 1.254 ( -6.139 -0.521 -0.000) 6.161 1.358 ( -2.123 3.624 -0.000) 4.200 1.493 ( -7.948 4.229 -0.000) 9.003 1.612 ( 0.385 7.474 -0.000) 7.484 1.836 ( 2.030 -2.423 0.000) 3.161 2.076 ( 1.850 -0.721 0.000) 1.985 2.720 ( 2.246 -3.003 0.000) 3.750 3.481 ( -0.512 1.093 -0.000) 1.207 3.670 ( 3.157 -2.295 0.000) 3.903 3.720 ( 6.834 -7.098 0.000) 9.853 4.232 ( -1.975 -0.516 -0.000) 2.041 4.366 ( -2.795 4.293 -0.000) 5.122 4.625 ( 1.388 -0.914 0.000) 1.662 5.170 ( 0.085 -0.305 0.000) 0.317 5.809 ( -0.778 -1.414 0.000) 1.614 5.918 ( 3.157 -0.369 0.000) 3.178 6.150 ( -3.110 4.045 -0.000) 5.103 6.271 ( -2.286 0.941 -0.000) 2.472 6.552 ( 1.882 -2.086 0.000) 2.809 ======================= Grid point 96 (54/86) ======================= q-point: ( 0.12 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -1.193 -1.567 3.618) 4.119 1.252 ( 1.550 3.243 2.938) 4.642 1.350 ( -4.278 -3.629 -0.274) 5.617 1.473 ( -2.214 1.067 -3.658) 4.407 1.657 ( -3.383 -3.033 6.404) 7.852 1.753 ( -2.895 2.543 -3.051) 4.915 1.913 ( -3.709 -0.898 -4.493) 5.895 2.073 ( -0.432 -2.608 -0.510) 2.692 2.540 ( 6.145 -3.784 -0.818) 7.263 3.229 ( 5.755 -3.328 4.146) 7.835 3.452 ( 1.775 6.700 -0.234) 6.935 3.754 ( -1.209 -1.083 -2.308) 2.822 4.269 ( -0.154 -1.580 0.397) 1.637 4.483 ( -1.358 2.537 -0.302) 2.893 4.534 ( 1.963 -0.026 -0.256) 1.980 5.141 ( 0.616 3.080 0.915) 3.271 5.787 ( 2.031 -0.560 -0.021) 2.107 5.885 ( -1.665 -3.639 -0.602) 4.047 6.230 ( -0.958 3.589 0.970) 3.839 6.359 ( -1.777 2.461 1.187) 3.260 6.455 ( 1.612 0.241 0.993) 1.909 ======================= Grid point 97 (55/86) ======================= q-point: ( 0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 2.189 1.999 0.000) 2.965 1.109 ( -2.657 -2.210 -0.000) 3.456 1.269 ( 3.991 6.300 -0.000) 7.458 1.424 ( -2.714 6.874 -0.000) 7.391 1.491 ( -1.993 2.409 -0.000) 3.126 1.675 ( -1.426 2.503 -0.000) 2.881 1.852 ( -0.955 7.034 -0.000) 7.098 2.122 ( 0.408 -0.009 0.000) 0.409 2.653 ( 0.917 -5.238 0.000) 5.317 3.321 ( -7.016 -5.227 -0.000) 8.749 3.663 ( 4.010 -8.957 0.000) 9.814 3.743 ( 4.091 0.391 0.000) 4.110 4.247 ( 0.569 1.607 -0.000) 1.705 4.414 ( 0.217 3.358 -0.000) 3.365 4.586 ( -1.103 -2.553 0.000) 2.781 5.125 ( -1.502 -2.013 0.000) 2.512 5.783 ( 0.571 -0.790 0.000) 0.975 5.955 ( -0.343 -0.162 -0.000) 0.380 6.176 ( -0.365 2.317 -0.000) 2.346 6.273 ( -1.422 2.967 -0.000) 3.291 6.493 ( -0.581 -4.041 0.000) 4.082 ======================= Grid point 100 (56/86) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( -2.380 3.241 8.189) 9.123 1.089 ( -2.999 -1.381 3.517) 4.824 1.362 ( -2.759 -0.293 -0.331) 2.794 1.454 ( 2.164 1.173 -0.853) 2.605 1.581 ( -0.121 0.459 4.438) 4.463 1.788 ( -0.571 4.450 -4.057) 6.049 1.841 ( -1.856 -1.949 -5.729) 6.330 2.070 ( 0.847 2.158 -1.352) 2.684 2.550 ( 5.413 -7.408 -1.544) 9.303 3.268 ( 7.195 -6.319 5.000) 10.803 3.595 ( -0.891 3.299 0.077) 3.418 3.684 ( -3.161 0.336 -2.599) 4.107 4.243 ( 0.149 -0.042 0.110) 0.190 4.503 ( -1.808 2.054 -0.175) 2.742 4.560 ( 1.461 -1.543 -0.335) 2.151 5.184 ( -1.638 1.433 1.014) 2.401 5.772 ( -0.099 -2.941 -0.064) 2.943 5.860 ( 3.500 0.244 -0.769) 3.592 6.281 ( -2.997 3.604 1.844) 5.037 6.325 ( -2.289 0.981 2.131) 3.278 6.493 ( 0.284 -0.211 0.172) 0.393 ======================= Grid point 101 (57/86) ======================= q-point: ( 0.12 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -9.292 -0.087 -0.000) 9.292 1.122 ( -2.017 -3.925 0.000) 4.413 1.193 ( -2.483 -5.071 0.000) 5.646 1.432 ( 0.432 3.127 -0.000) 3.156 1.569 ( -3.282 5.208 -0.000) 6.156 1.845 ( -0.011 4.219 -0.000) 4.219 1.942 ( -2.569 4.448 -0.000) 5.136 2.075 ( -1.633 1.261 -0.000) 2.063 2.614 ( 2.564 -2.131 0.000) 3.334 3.083 ( -4.730 -4.178 -0.000) 6.311 3.586 ( 3.863 -4.743 0.000) 6.117 3.842 ( 4.382 0.899 0.000) 4.474 4.272 ( -0.064 0.496 -0.000) 0.500 4.497 ( 2.492 0.558 0.000) 2.554 4.503 ( -1.826 -1.632 -0.000) 2.449 5.064 ( -0.404 -1.200 0.000) 1.267 5.781 ( -0.061 -0.362 0.000) 0.367 5.920 ( -2.343 0.409 -0.000) 2.379 6.193 ( -0.044 -0.766 0.000) 0.767 6.327 ( 0.966 1.918 -0.000) 2.148 6.417 ( -0.802 -0.762 -0.000) 1.106 ======================= Grid point 103 (58/86) ======================= q-point: ( 0.12 0.38 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -0.173 0.383 14.415) 14.421 0.875 ( 2.248 -3.356 12.203) 12.855 1.342 ( 4.486 -2.387 7.070) 8.707 1.472 ( -1.150 -2.776 -0.802) 3.110 1.514 ( 3.076 0.148 1.246) 3.323 1.703 ( 3.906 -4.457 -0.557) 5.952 1.960 ( -1.182 0.684 -4.971) 5.155 2.029 ( 1.754 -1.068 -3.265) 3.857 2.469 ( 2.488 -2.844 -7.009) 7.963 3.086 ( -0.554 0.653 2.271) 2.427 3.716 ( -2.482 2.817 -3.173) 4.916 3.868 ( -4.504 3.797 -0.544) 5.916 4.229 ( 1.019 0.112 -0.049) 1.026 4.369 ( 4.265 -5.068 0.758) 6.667 4.672 ( -3.107 3.156 -0.752) 4.492 5.254 ( -3.991 3.960 3.060) 6.401 5.723 ( 0.338 -1.866 -0.567) 1.979 5.802 ( 3.659 -1.829 -2.124) 4.609 6.268 ( -0.237 -0.195 4.888) 4.898 6.301 ( 0.692 -0.810 3.006) 3.189 6.555 ( -3.232 3.491 0.739) 4.815 ======================= Grid point 104 (59/86) ======================= q-point: ( 0.12 0.62 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 0.231 1.716 4.740) 5.046 1.179 ( -1.112 2.802 0.570) 3.068 1.351 ( 0.670 1.975 -2.861) 3.541 1.495 ( 1.939 2.358 -0.566) 3.105 1.623 ( -2.769 1.066 -2.453) 3.849 1.796 ( 1.610 3.111 1.974) 4.020 1.935 ( 2.516 5.035 -0.163) 5.631 2.127 ( 0.629 0.059 0.789) 1.011 2.481 ( 3.974 -6.580 -2.817) 8.187 3.255 ( 4.177 -6.430 4.385) 8.833 3.466 ( -7.496 -1.971 0.840) 7.797 3.730 ( 1.662 1.705 -3.370) 4.127 4.264 ( 0.377 0.681 -0.048) 0.780 4.494 ( -2.142 1.287 -0.066) 2.500 4.534 ( 0.680 -2.393 0.041) 2.488 5.137 ( -3.097 -0.508 0.813) 3.242 5.751 ( 1.285 -0.532 -0.342) 1.432 5.934 ( 2.714 -0.167 -0.275) 2.733 6.231 ( -3.156 0.602 1.437) 3.520 6.351 ( -1.905 2.527 1.496) 3.500 6.449 ( -1.140 -1.678 0.212) 2.040 ======================= Grid point 105 (60/86) ======================= q-point: ( 0.19 -0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -9.790 1.693 -0.000) 9.935 1.054 ( -11.874 0.473 -0.000) 11.883 1.162 ( 2.436 0.437 0.000) 2.475 1.486 ( 1.840 1.907 -0.000) 2.650 1.624 ( -5.458 -0.184 -0.000) 5.461 1.821 ( -3.882 -4.539 0.000) 5.973 2.020 ( -0.629 1.314 -0.000) 1.457 2.103 ( -1.372 0.272 -0.000) 1.398 2.588 ( 2.850 0.033 0.000) 2.850 3.038 ( -3.774 0.038 -0.000) 3.774 3.527 ( 5.794 -0.599 0.000) 5.825 3.855 ( 4.716 0.317 0.000) 4.727 4.284 ( -0.263 0.779 -0.000) 0.823 4.475 ( -1.813 -1.134 -0.000) 2.138 4.502 ( 2.224 0.215 0.000) 2.234 5.052 ( -0.178 -0.000 -0.000) 0.178 5.775 ( -0.473 -0.170 -0.000) 0.503 5.939 ( -2.026 1.128 -0.000) 2.319 6.178 ( -0.485 -0.742 0.000) 0.886 6.315 ( 1.459 -1.314 0.000) 1.964 6.441 ( -0.655 1.325 -0.000) 1.478 ======================= Grid point 107 (61/86) ======================= q-point: ( 0.19 0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -1.670 0.009 15.323) 15.414 0.907 ( 8.137 0.313 13.153) 15.469 1.277 ( 8.032 -0.631 16.132) 18.032 1.452 ( 0.360 1.242 -0.959) 1.610 1.502 ( 4.435 -1.072 -0.286) 4.571 1.668 ( -0.184 0.115 -4.390) 4.395 1.964 ( -1.854 0.281 -5.203) 5.530 2.018 ( 2.703 -0.305 -5.156) 5.829 2.437 ( 2.635 0.111 -7.534) 7.982 3.095 ( -1.575 -0.023 2.126) 2.646 3.740 ( -3.601 -0.118 -4.702) 5.924 3.924 ( -5.537 0.317 1.439) 5.729 4.229 ( 1.014 -0.830 0.081) 1.313 4.306 ( 6.162 0.641 0.637) 6.228 4.707 ( -4.010 -0.016 -1.229) 4.194 5.304 ( -6.586 0.002 2.733) 7.131 5.710 ( 1.143 0.758 -0.862) 1.620 5.769 ( 4.829 -0.848 -2.056) 5.316 6.257 ( -0.847 0.179 5.233) 5.304 6.301 ( 2.746 -0.016 4.302) 5.104 6.594 ( -4.798 -0.069 0.382) 4.814 ======================= Grid point 108 (62/86) ======================= q-point: ( 0.19 0.56 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 0.955 0.686 5.441) 5.567 1.222 ( -3.223 1.383 -1.827) 3.955 1.369 ( 1.260 0.913 -0.041) 1.556 1.520 ( -1.069 -1.662 -7.871) 8.116 1.662 ( 1.770 2.868 3.336) 4.742 1.831 ( 3.347 -1.636 4.161) 5.585 1.986 ( 0.586 -2.255 1.232) 2.635 2.069 ( 4.713 -1.400 -1.744) 5.217 2.442 ( 3.714 2.524 -2.708) 5.244 3.175 ( 3.149 -0.790 3.517) 4.787 3.440 ( -8.333 -0.481 0.333) 8.354 3.759 ( 0.376 0.772 -2.954) 3.077 4.270 ( 0.661 0.032 0.145) 0.677 4.491 ( 0.939 -0.347 0.230) 1.027 4.520 ( -2.404 0.103 -0.331) 2.429 5.133 ( -3.826 0.133 0.988) 3.953 5.756 ( 1.340 0.937 -0.310) 1.664 5.918 ( 3.287 -1.355 -0.398) 3.578 6.238 ( -2.989 0.072 1.292) 3.257 6.376 ( -4.150 0.038 0.384) 4.168 6.437 ( 0.195 0.284 1.663) 1.698 ======================= Grid point 119 (63/86) ======================= q-point: ( 0.19 -0.69 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( -0.874 2.947 -0.084) 3.075 1.167 ( 1.212 1.596 0.659) 2.110 1.220 ( -1.979 -3.643 1.727) 4.492 1.342 ( 1.904 -7.068 1.001) 7.388 1.460 ( 1.078 0.831 -2.792) 3.106 1.625 ( -1.846 -1.261 0.139) 2.240 1.811 ( 0.453 -5.566 -0.374) 5.597 1.865 ( -0.002 -4.501 0.154) 4.504 2.849 ( -0.040 4.339 0.110) 4.341 3.542 ( 1.208 7.365 1.797) 7.677 3.615 ( -1.979 5.872 -3.204) 6.976 3.736 ( 0.894 -2.105 1.209) 2.587 4.228 ( -0.350 -2.632 0.719) 2.750 4.321 ( 0.283 -3.054 -0.550) 3.116 4.667 ( -0.027 2.245 -0.112) 2.248 5.169 ( -0.010 1.436 0.045) 1.437 5.829 ( -0.337 1.030 0.400) 1.155 5.928 ( 0.584 0.394 -0.372) 0.796 6.080 ( -0.246 -3.267 -0.351) 3.295 6.227 ( -0.011 -1.237 0.277) 1.267 6.577 ( 0.019 2.806 0.062) 2.807 ======================= Grid point 122 (64/86) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -2.489 -0.322 -0.000) 2.510 1.222 ( 5.632 3.075 0.000) 6.417 1.341 ( 5.433 6.107 -0.000) 8.175 1.386 ( -2.197 -3.499 0.000) 4.131 1.681 ( -10.274 4.705 -0.000) 11.300 1.744 ( -4.918 0.452 -0.000) 4.939 1.886 ( -7.988 -2.321 -0.000) 8.318 2.134 ( -0.611 -1.522 0.000) 1.641 2.590 ( 4.490 -1.614 0.000) 4.771 3.196 ( 4.218 6.918 -0.000) 8.102 3.472 ( 5.648 -4.387 0.000) 7.152 3.773 ( 0.129 -3.599 0.000) 3.601 4.304 ( 0.856 -0.693 0.000) 1.101 4.444 ( -2.250 -0.031 -0.000) 2.250 4.518 ( 1.515 1.207 0.000) 1.937 5.094 ( 1.424 2.165 -0.000) 2.591 5.790 ( 0.971 0.312 0.000) 1.020 5.946 ( -0.799 -2.317 0.000) 2.451 6.169 ( -1.586 2.224 -0.000) 2.731 6.323 ( 0.288 1.977 -0.000) 1.998 6.464 ( 0.698 0.221 0.000) 0.732 ======================= Grid point 127 (65/86) ======================= q-point: ( 0.19 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -2.285 3.162 -0.000) 3.901 1.192 ( -8.990 -3.941 -0.000) 9.816 1.343 ( -0.532 2.707 -0.000) 2.759 1.417 ( -3.602 -1.822 -0.000) 4.036 1.603 ( -1.546 7.115 -0.000) 7.281 1.659 ( -6.532 1.240 -0.000) 6.649 1.786 ( 1.066 -0.011 0.000) 1.066 2.054 ( 0.306 -3.079 0.000) 3.095 2.650 ( 4.611 -3.165 0.000) 5.592 3.423 ( 5.990 2.661 0.000) 6.554 3.533 ( 6.437 -2.617 0.000) 6.949 3.695 ( -1.451 -3.246 0.000) 3.555 4.264 ( -1.020 -1.940 0.000) 2.192 4.430 ( -3.064 3.703 -0.000) 4.806 4.581 ( 2.674 -0.225 0.000) 2.683 5.163 ( 0.556 1.571 -0.000) 1.667 5.828 ( -0.117 -0.046 -0.000) 0.126 5.858 ( 1.696 -3.054 0.000) 3.494 6.207 ( -2.256 4.557 -0.000) 5.085 6.329 ( -3.041 1.181 -0.000) 3.262 6.503 ( 2.521 -0.461 0.000) 2.563 ======================= Grid point 131 (66/86) ======================= q-point: ( 0.19 -0.19 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( -4.747 2.049 -0.000) 5.170 1.127 ( 2.477 5.226 -0.000) 5.783 1.235 ( -3.588 0.817 -0.000) 3.680 1.470 ( 0.360 4.829 -0.000) 4.843 1.557 ( -5.121 1.898 -0.000) 5.461 1.705 ( -0.988 0.663 -0.000) 1.190 1.842 ( 2.028 5.603 -0.000) 5.959 2.086 ( 2.593 1.624 0.000) 3.060 2.618 ( 2.709 -7.010 0.000) 7.515 3.450 ( -2.285 -4.795 0.000) 5.312 3.559 ( 2.663 -6.038 0.000) 6.599 3.661 ( 3.791 0.336 0.000) 3.806 4.243 ( -0.101 1.117 -0.000) 1.122 4.443 ( -2.564 3.128 -0.000) 4.045 4.589 ( 0.847 -2.485 0.000) 2.626 5.158 ( -1.721 -0.741 -0.000) 1.874 5.772 ( 0.339 -1.743 0.000) 1.776 5.926 ( 2.931 0.627 0.000) 2.997 6.223 ( -3.788 2.374 -0.000) 4.471 6.306 ( -1.833 2.809 -0.000) 3.354 6.498 ( 0.081 -2.830 0.000) 2.831 ======================= Grid point 134 (67/86) ======================= q-point: ( 0.19 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( -0.647 3.159 9.227) 9.774 1.206 ( -5.527 -5.577 6.515) 10.202 1.361 ( 1.726 2.490 -0.102) 3.031 1.464 ( -2.631 -1.643 -3.864) 4.955 1.585 ( -0.770 -2.997 5.384) 6.210 1.792 ( 0.932 1.513 -3.872) 4.261 1.862 ( -1.322 -4.498 -3.340) 5.756 2.037 ( 2.406 -1.153 -2.363) 3.564 2.436 ( 5.154 -5.944 -2.707) 8.320 3.150 ( 3.923 -3.412 2.691) 5.855 3.586 ( 0.389 4.565 -1.484) 4.816 3.778 ( -4.051 4.223 -0.335) 5.862 4.241 ( -0.164 -1.057 0.223) 1.093 4.477 ( 2.850 -2.971 0.769) 4.188 4.574 ( -1.534 3.409 -1.335) 3.969 5.215 ( -1.252 4.022 1.292) 4.406 5.762 ( 1.920 -2.038 -0.153) 2.805 5.813 ( 0.064 -2.979 -1.070) 3.166 6.307 ( -0.165 3.676 2.441) 4.416 6.388 ( -2.993 -0.089 2.503) 3.903 6.489 ( 0.199 3.311 0.405) 3.341 ======================= Grid point 135 (68/86) ======================= q-point: ( 0.19 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 0.329 3.236 -0.000) 3.252 1.073 ( -2.440 -1.183 -0.000) 2.712 1.317 ( -3.687 -2.433 -0.000) 4.418 1.428 ( -1.362 -0.948 -0.000) 1.659 1.614 ( -0.493 7.693 -0.000) 7.709 1.818 ( 1.430 7.905 -0.000) 8.034 1.998 ( -0.852 5.508 -0.000) 5.574 2.116 ( -1.822 -0.562 -0.000) 1.906 2.544 ( 4.133 -4.521 0.000) 6.126 3.218 ( -8.052 -4.499 -0.000) 9.224 3.497 ( 4.652 -6.623 0.000) 8.093 3.752 ( 4.148 0.551 0.000) 4.185 4.268 ( 0.307 0.609 -0.000) 0.682 4.464 ( -0.006 1.430 -0.000) 1.430 4.537 ( -0.796 -2.080 0.000) 2.227 5.089 ( -2.023 -1.276 -0.000) 2.392 5.771 ( 0.921 -0.239 0.000) 0.952 5.957 ( -0.649 0.236 -0.000) 0.691 6.198 ( -0.972 0.285 -0.000) 1.013 6.326 ( -1.041 0.733 -0.000) 1.273 6.436 ( -0.905 -0.508 -0.000) 1.038 ======================= Grid point 138 (69/86) ======================= q-point: ( 0.19 0.56 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -4.483 0.097 10.100) 11.051 1.149 ( 3.324 5.669 6.034) 8.921 1.358 ( -1.427 0.211 -3.443) 3.733 1.452 ( 2.222 0.278 -0.240) 2.252 1.626 ( 2.393 2.008 -0.210) 3.131 1.762 ( 1.296 -3.145 -0.132) 3.404 1.890 ( 2.077 4.108 -4.149) 6.198 2.079 ( 3.957 -2.684 1.286) 4.951 2.398 ( 3.950 -5.726 -4.701) 8.396 3.158 ( 4.085 -4.014 2.752) 6.354 3.606 ( -3.545 -0.857 -1.065) 3.800 3.752 ( -5.391 4.401 -0.766) 7.001 4.252 ( 0.899 0.632 0.051) 1.100 4.472 ( 3.214 -3.173 1.042) 4.635 4.575 ( -3.401 1.549 -1.391) 3.987 5.213 ( -4.166 1.257 1.232) 4.522 5.726 ( 1.027 -1.331 -0.348) 1.717 5.857 ( 4.490 -0.680 -0.878) 4.625 6.306 ( -3.759 -0.116 2.685) 4.621 6.378 ( -0.412 3.167 2.631) 4.138 6.492 ( -3.176 -0.059 0.077) 3.178 ======================= Grid point 139 (70/86) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -0.050 -1.078 0.000) 1.079 1.108 ( -3.078 5.030 -0.000) 5.897 1.273 ( -7.600 0.255 -0.000) 7.604 1.418 ( 2.363 -0.928 0.000) 2.539 1.730 ( -1.914 2.861 -0.000) 3.443 1.884 ( -2.586 -3.453 0.000) 4.314 2.011 ( 1.769 -3.930 0.000) 4.310 2.125 ( 0.548 1.454 -0.000) 1.554 2.514 ( 4.369 1.925 0.000) 4.774 3.158 ( -7.379 -0.760 -0.000) 7.419 3.418 ( 4.287 -0.681 0.000) 4.341 3.765 ( 3.740 0.598 0.000) 3.788 4.282 ( 0.382 0.943 -0.000) 1.017 4.473 ( -0.281 -0.532 0.000) 0.602 4.509 ( -0.683 -0.543 -0.000) 0.872 5.077 ( -2.302 0.114 -0.000) 2.305 5.774 ( 0.586 0.495 0.000) 0.767 5.958 ( 0.569 -0.254 0.000) 0.623 6.194 ( -1.684 -0.707 -0.000) 1.827 6.316 ( -1.603 -0.316 -0.000) 1.634 6.454 ( -0.492 0.898 -0.000) 1.024 ======================= Grid point 141 (71/86) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( -0.000 0.000 15.318) 15.318 0.805 ( -0.000 0.000 15.318) 15.318 1.167 ( -0.000 0.000 24.141) 24.141 1.452 ( 0.000 -0.000 -1.299) 1.299 1.452 ( 0.000 -0.000 -1.299) 1.299 1.676 ( 0.000 -0.000 -6.242) 6.242 1.985 ( 0.000 -0.000 -6.130) 6.130 1.985 ( 0.000 -0.000 -6.130) 6.130 2.406 ( 0.000 -0.000 -8.227) 8.227 3.114 ( -0.000 0.000 2.067) 2.067 3.774 ( 0.000 -0.000 -6.698) 6.698 4.009 ( -0.000 0.000 4.691) 4.691 4.217 ( -0.000 0.000 0.118) 0.118 4.217 ( -0.000 0.000 0.118) 0.118 4.752 ( 0.000 -0.000 -2.300) 2.300 5.399 ( -0.000 0.000 0.396) 0.396 5.697 ( 0.000 -0.000 -0.872) 0.872 5.697 ( 0.000 -0.000 -0.872) 0.872 6.266 ( -0.000 0.000 6.012) 6.012 6.266 ( -0.000 0.000 6.012) 6.012 6.649 ( 0.000 -0.000 -0.320) 0.320 ======================= Grid point 142 (72/86) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -2.639 -0.208 10.696) 11.018 1.236 ( 3.091 2.149 5.072) 6.316 1.353 ( -1.176 -0.491 -2.915) 3.181 1.494 ( 3.342 1.406 -3.917) 5.338 1.608 ( 3.928 -1.921 -0.110) 4.374 1.756 ( 2.639 1.696 3.288) 4.545 1.937 ( 4.433 -3.761 2.271) 6.241 1.987 ( 2.890 0.153 -3.314) 4.400 2.361 ( 4.109 1.635 -5.590) 7.128 3.113 ( 2.179 -0.269 1.341) 2.572 3.589 ( -4.554 -0.598 -1.527) 4.840 3.813 ( -6.412 0.920 -0.075) 6.478 4.253 ( 1.037 -0.676 0.127) 1.244 4.436 ( 4.021 0.360 1.033) 4.167 4.592 ( -3.831 -0.022 -1.449) 4.096 5.228 ( -5.308 0.092 1.353) 5.479 5.723 ( 1.664 1.074 -0.541) 2.053 5.834 ( 4.663 -1.373 -0.875) 4.940 6.305 ( -3.314 0.118 2.844) 4.368 6.419 ( 0.796 0.364 2.978) 3.103 6.488 ( -5.600 -0.231 0.052) 5.605 ======================= Grid point 157 (73/86) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -0.000 0.000 0.000) 0.000 1.143 ( -0.000 -0.000 -0.000) 0.000 1.214 ( -0.000 0.000 0.000) 0.000 1.229 ( 0.000 0.000 0.000) 0.000 1.483 ( -0.000 0.000 0.000) 0.000 1.618 ( -0.000 0.000 0.000) 0.000 1.738 ( 0.000 -0.000 0.000) 0.000 1.815 ( 0.000 -0.000 -0.000) 0.000 2.894 ( -0.000 0.000 0.000) 0.000 3.638 ( 0.000 -0.000 0.000) 0.000 3.681 ( -0.000 0.000 -0.000) 0.000 3.703 ( -0.000 0.000 0.000) 0.000 4.189 ( -0.000 0.000 0.000) 0.000 4.289 ( -0.000 0.000 0.000) 0.000 4.691 ( -0.000 0.000 0.000) 0.000 5.184 ( -0.000 0.000 0.000) 0.000 5.840 ( -0.000 0.000 -0.000) 0.000 5.940 ( -0.000 0.000 0.000) 0.000 6.037 ( -0.000 -0.000 0.000) 0.000 6.214 ( -0.000 0.000 0.000) 0.000 6.608 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 162 (74/86) ======================= q-point: ( 0.25 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -2.991 2.961 -0.000) 4.209 1.282 ( 3.473 2.778 0.000) 4.447 1.335 ( -2.098 -1.779 -0.000) 2.750 1.423 ( 2.046 1.194 0.000) 2.369 1.728 ( -7.675 -0.078 -0.000) 7.675 1.748 ( -4.925 -0.198 -0.000) 4.929 1.842 ( -4.889 -1.563 -0.000) 5.132 2.054 ( -0.013 -5.348 0.000) 5.348 2.534 ( 6.442 -4.103 0.000) 7.638 3.280 ( 6.233 -2.239 0.000) 6.623 3.454 ( 1.830 5.276 -0.000) 5.584 3.724 ( -0.914 -0.660 -0.000) 1.127 4.274 ( -0.076 -1.729 0.000) 1.731 4.479 ( -1.454 2.650 -0.000) 3.022 4.531 ( 1.788 -0.036 0.000) 1.789 5.151 ( 0.506 3.398 -0.000) 3.435 5.787 ( 2.315 -0.662 0.000) 2.407 5.878 ( -1.869 -3.905 0.000) 4.329 6.242 ( -1.118 4.385 -0.000) 4.526 6.374 ( -0.927 2.898 -0.000) 3.043 6.466 ( 0.730 0.192 0.000) 0.755 ======================= Grid point 166 (75/86) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -0.276 7.068 -0.000) 7.073 1.139 ( -7.787 -0.975 -0.000) 7.848 1.347 ( -5.544 -2.793 -0.000) 6.207 1.433 ( 2.887 3.066 -0.000) 4.211 1.640 ( -2.393 -2.325 -0.000) 3.336 1.721 ( -0.918 2.672 -0.000) 2.825 1.785 ( 2.352 1.803 0.000) 2.963 2.032 ( 2.540 1.249 0.000) 2.830 2.539 ( 5.027 -7.707 0.000) 9.202 3.331 ( 8.326 -7.432 0.000) 11.161 3.594 ( 2.141 2.988 -0.000) 3.676 3.657 ( -6.728 1.211 -0.000) 6.836 4.244 ( 0.046 -0.093 0.000) 0.104 4.501 ( -2.606 2.925 -0.000) 3.918 4.555 ( 2.307 -2.289 0.000) 3.250 5.195 ( -1.830 1.566 -0.000) 2.409 5.772 ( -0.298 -3.154 0.000) 3.168 5.852 ( 3.946 0.259 0.000) 3.954 6.303 ( -3.116 4.179 -0.000) 5.213 6.350 ( -2.802 1.182 -0.000) 3.041 6.494 ( 0.135 -0.224 0.000) 0.262 ======================= Grid point 171 (76/86) ======================= q-point: ( 0.25 -0.25 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -3.838 2.883 -0.000) 4.800 1.152 ( -4.186 -0.244 -0.000) 4.193 1.326 ( 1.720 4.151 -0.000) 4.493 1.460 ( -0.529 -3.606 0.000) 3.644 1.614 ( 0.214 4.355 -0.000) 4.360 1.791 ( 1.215 6.545 -0.000) 6.657 1.959 ( 4.468 4.396 0.000) 6.268 2.129 ( 0.789 1.258 -0.000) 1.485 2.450 ( 4.878 -7.864 0.000) 9.254 3.309 ( 3.426 -7.013 0.000) 7.805 3.481 ( -6.595 -2.472 -0.000) 7.043 3.687 ( 1.628 1.911 -0.000) 2.510 4.263 ( 0.262 0.720 -0.000) 0.766 4.493 ( -2.453 1.658 -0.000) 2.961 4.533 ( 1.125 -2.599 0.000) 2.832 5.146 ( -3.419 -0.366 -0.000) 3.439 5.748 ( 1.300 -0.536 0.000) 1.406 5.931 ( 3.058 -0.278 0.000) 3.070 6.248 ( -3.816 0.536 -0.000) 3.853 6.367 ( -2.613 2.043 -0.000) 3.317 6.454 ( -0.998 -0.903 -0.000) 1.346 ======================= Grid point 174 (77/86) ======================= q-point: ( 0.25 0.50 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 1.170 2.781 9.409) 9.880 1.107 ( -2.381 -2.434 10.088) 10.647 1.386 ( -0.441 0.452 0.169) 0.653 1.425 ( -0.593 -1.469 -3.116) 3.496 1.553 ( 3.814 -1.093 -0.026) 3.967 1.746 ( 0.522 -3.508 2.668) 4.438 1.847 ( 1.457 2.117 -5.204) 5.803 1.985 ( 4.608 -4.333 0.527) 6.347 2.323 ( 3.240 -4.298 -6.012) 8.070 3.103 ( 1.382 -1.253 -0.562) 1.949 3.632 ( -0.444 0.819 -3.169) 3.303 3.904 ( -7.280 6.453 2.362) 10.011 4.229 ( 0.952 0.044 0.063) 0.955 4.393 ( 4.198 -4.743 1.397) 6.486 4.636 ( -2.296 2.310 -2.228) 3.946 5.297 ( -3.672 3.615 1.165) 5.283 5.712 ( 0.462 -2.237 -0.372) 2.315 5.766 ( 3.815 -1.848 -1.192) 4.403 6.368 ( -0.955 1.040 3.918) 4.164 6.377 ( -0.872 0.534 3.342) 3.495 6.561 ( -2.951 3.044 0.011) 4.239 ======================= Grid point 175 (78/86) ======================= q-point: ( 0.31 -0.31 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -3.523 -0.533 -0.000) 3.564 1.187 ( -3.929 4.083 -0.000) 5.667 1.358 ( -0.006 0.054 -0.000) 0.055 1.406 ( -1.034 -1.240 0.000) 1.615 1.713 ( 2.782 3.925 -0.000) 4.811 1.884 ( 3.804 1.215 0.000) 3.993 1.978 ( 0.613 -6.751 0.000) 6.779 2.063 ( 4.786 -3.218 0.000) 5.768 2.411 ( 5.577 4.238 0.000) 7.004 3.219 ( 3.268 -0.865 0.000) 3.381 3.446 ( -7.651 -0.847 -0.000) 7.698 3.722 ( -0.288 1.113 -0.000) 1.150 4.272 ( 0.626 0.231 0.000) 0.667 4.494 ( -0.082 -0.833 0.000) 0.837 4.514 ( -1.278 0.378 -0.000) 1.333 5.144 ( -4.155 0.169 -0.000) 4.158 5.752 ( 1.496 0.987 0.000) 1.793 5.913 ( 3.559 -1.427 0.000) 3.835 6.253 ( -3.833 -0.066 -0.000) 3.834 6.379 ( -4.430 -0.056 -0.000) 4.431 6.459 ( -0.033 0.532 -0.000) 0.533 ======================= Grid point 178 (79/86) ======================= q-point: ( 0.31 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -1.778 -0.361 11.085) 11.232 1.134 ( 5.423 0.556 7.745) 9.472 1.391 ( -1.860 -0.242 -1.687) 2.523 1.431 ( 1.584 1.422 -1.306) 2.498 1.514 ( 4.581 -1.237 -2.080) 5.180 1.729 ( 0.230 0.964 7.818) 7.881 1.869 ( 1.781 -2.822 -2.926) 4.438 1.912 ( 4.217 1.519 -1.900) 4.868 2.282 ( 3.327 0.310 -6.862) 7.632 3.092 ( 0.181 -0.031 -2.199) 2.206 3.638 ( -1.158 -0.092 -3.403) 3.596 3.986 ( -9.108 0.348 2.980) 9.589 4.230 ( 1.063 -0.689 0.013) 1.267 4.330 ( 6.148 0.432 1.571) 6.361 4.661 ( -2.631 -0.004 -2.631) 3.721 5.340 ( -5.179 0.013 0.929) 5.261 5.693 ( 1.167 0.704 -0.619) 1.497 5.737 ( 4.471 -0.755 -0.975) 4.638 6.364 ( -2.185 0.042 4.144) 4.685 6.398 ( 0.979 0.029 4.046) 4.163 6.595 ( -4.209 -0.025 -0.138) 4.212 ======================= Grid point 201 (80/86) ======================= q-point: (-0.69 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -3.043 4.934 -0.000) 5.797 1.268 ( -3.829 -2.939 -0.000) 4.827 1.355 ( 4.541 2.165 0.000) 5.031 1.412 ( -0.522 -1.324 0.000) 1.423 1.669 ( 0.009 -6.334 0.000) 6.334 1.738 ( -2.011 1.198 -0.000) 2.340 1.817 ( -5.706 -2.302 -0.000) 6.153 1.982 ( 2.389 -0.316 0.000) 2.410 2.416 ( 6.668 -7.364 0.000) 9.934 3.182 ( 5.506 -5.387 0.000) 7.703 3.567 ( 0.481 3.295 -0.000) 3.330 3.779 ( -4.473 6.395 -0.000) 7.804 4.244 ( -0.186 -1.166 0.000) 1.181 4.490 ( 2.822 -2.463 0.000) 3.745 4.554 ( -1.534 2.794 -0.000) 3.187 5.229 ( -1.338 4.058 -0.000) 4.273 5.760 ( 2.533 -2.074 0.000) 3.274 5.801 ( -0.371 -3.192 0.000) 3.214 6.335 ( -0.510 4.475 -0.000) 4.504 6.418 ( -3.123 0.675 -0.000) 3.195 6.493 ( 0.157 2.923 -0.000) 2.927 ======================= Grid point 206 (81/86) ======================= q-point: ( 0.31 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -4.169 1.616 -0.000) 4.471 1.222 ( -1.600 4.069 -0.000) 4.373 1.309 ( -1.977 -0.080 -0.000) 1.978 1.442 ( 1.767 -1.696 0.000) 2.449 1.591 ( 2.371 -1.273 0.000) 2.691 1.773 ( 0.513 2.940 -0.000) 2.985 1.844 ( 5.556 2.997 0.000) 6.312 2.084 ( 3.334 2.534 0.000) 4.188 2.349 ( 4.935 -9.516 0.000) 10.719 3.191 ( 6.067 -5.563 0.000) 8.232 3.589 ( -1.392 -1.148 -0.000) 1.805 3.750 ( -8.412 5.014 -0.000) 9.793 4.252 ( 0.899 0.585 0.000) 1.073 4.489 ( 3.022 -3.144 0.000) 4.360 4.553 ( -2.975 1.607 -0.000) 3.382 5.226 ( -4.237 1.340 -0.000) 4.444 5.723 ( 1.022 -1.465 0.000) 1.787 5.847 ( 4.770 -0.730 0.000) 4.825 6.337 ( -4.462 0.124 -0.000) 4.464 6.409 ( -0.998 3.499 -0.000) 3.639 6.493 ( -3.078 -0.100 -0.000) 3.079 ======================= Grid point 211 (82/86) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -4.501 -0.332 -0.000) 4.513 1.269 ( -3.987 2.885 -0.000) 4.921 1.310 ( 3.988 -0.904 0.000) 4.089 1.412 ( 0.549 -0.618 0.000) 0.827 1.622 ( 6.136 3.505 0.000) 7.067 1.792 ( 3.381 -1.514 0.000) 3.705 1.906 ( 5.859 2.226 0.000) 6.268 2.014 ( 0.223 -8.814 0.000) 8.817 2.290 ( 6.096 4.399 0.000) 7.517 3.126 ( 4.527 -0.313 0.000) 4.538 3.570 ( -3.088 -0.617 -0.000) 3.149 3.817 ( -8.847 0.941 -0.000) 8.896 4.255 ( 1.113 -0.532 0.000) 1.233 4.452 ( 3.540 0.174 0.000) 3.544 4.570 ( -3.088 0.018 -0.000) 3.088 5.242 ( -5.288 0.123 -0.000) 5.290 5.717 ( 1.751 1.027 0.000) 2.030 5.825 ( 4.846 -1.341 0.000) 5.028 6.338 ( -4.153 0.034 -0.000) 4.153 6.455 ( 0.401 0.282 0.000) 0.490 6.487 ( -5.716 -0.076 -0.000) 5.717 ======================= Grid point 215 (83/86) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -0.000 0.000 8.984) 8.984 1.068 ( -0.000 0.000 8.984) 8.984 1.426 ( 0.000 -0.000 -0.958) 0.958 1.426 ( 0.000 -0.000 -0.958) 0.958 1.443 ( 0.000 -0.000 -1.814) 1.814 1.736 ( -0.000 0.000 15.453) 15.453 1.854 ( 0.000 -0.000 -5.531) 5.531 1.854 ( 0.000 -0.000 -5.531) 5.531 2.243 ( 0.000 -0.000 -6.928) 6.928 3.092 ( 0.000 -0.000 -3.816) 3.816 3.650 ( 0.000 -0.000 -3.733) 3.733 4.131 ( -0.000 0.000 5.542) 5.542 4.218 ( 0.000 -0.000 -0.020) 0.020 4.218 ( 0.000 -0.000 -0.020) 0.020 4.689 ( 0.000 -0.000 -3.218) 3.218 5.405 ( -0.000 0.000 0.197) 0.197 5.680 ( 0.000 -0.000 -0.613) 0.613 5.680 ( 0.000 -0.000 -0.613) 0.613 6.387 ( -0.000 0.000 4.651) 4.651 6.387 ( -0.000 0.000 4.651) 4.651 6.641 ( 0.000 -0.000 -0.363) 0.363 ======================= Grid point 244 (84/86) ======================= q-point: ( 0.38 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -0.679 0.133 -0.000) 0.692 1.245 ( 0.261 0.040 0.000) 0.264 1.354 ( -0.896 -0.808 -0.000) 1.207 1.414 ( 1.287 1.287 0.000) 1.820 1.530 ( 2.525 -6.302 0.000) 6.789 1.774 ( -0.846 -0.517 -0.000) 0.991 1.778 ( 0.398 1.906 -0.000) 1.947 2.012 ( 3.070 1.837 0.000) 3.578 2.250 ( 4.610 -7.822 0.000) 9.079 3.089 ( 3.543 -3.375 0.000) 4.893 3.600 ( -0.352 0.653 -0.000) 0.742 3.933 ( -7.884 7.109 -0.000) 10.616 4.230 ( 0.931 -0.070 0.000) 0.934 4.413 ( 4.055 -4.434 0.000) 6.009 4.605 ( -1.896 1.892 -0.000) 2.678 5.309 ( -3.525 3.437 -0.000) 4.923 5.708 ( 0.528 -2.395 0.000) 2.453 5.753 ( 3.826 -1.751 0.000) 4.207 6.413 ( -0.785 2.149 -0.000) 2.288 6.417 ( -1.903 0.361 -0.000) 1.937 6.561 ( -2.869 2.902 -0.000) 4.081 ======================= Grid point 249 (85/86) ======================= q-point: ( 0.44 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 1.691 1.419 0.000) 2.208 1.216 ( 4.208 -1.296 0.000) 4.403 1.360 ( -4.189 1.070 -0.000) 4.324 1.398 ( 0.409 -2.109 0.000) 2.148 1.492 ( 5.598 1.812 0.000) 5.884 1.767 ( -0.715 0.099 -0.000) 0.721 1.813 ( 2.755 -0.042 0.000) 2.755 2.002 ( 1.263 -2.402 0.000) 2.714 2.176 ( 4.455 1.598 0.000) 4.733 3.053 ( 2.477 -0.045 0.000) 2.478 3.605 ( -0.969 -0.071 -0.000) 0.972 4.021 ( -9.964 0.349 -0.000) 9.970 4.230 ( 1.111 -0.577 0.000) 1.252 4.354 ( 5.963 0.298 0.000) 5.970 4.625 ( -2.031 0.001 -0.000) 2.031 5.350 ( -4.750 0.025 -0.000) 4.750 5.686 ( 1.173 0.634 0.000) 1.333 5.727 ( 4.339 -0.692 0.000) 4.394 6.411 ( -2.709 -0.012 -0.000) 2.709 6.445 ( 0.455 0.061 0.000) 0.459 6.592 ( -4.046 -0.010 -0.000) 4.046 ======================= Grid point 287 (86/86) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( -0.000 0.000 0.000) 0.000 1.168 ( -0.000 0.000 0.000) 0.000 1.399 ( -0.000 0.000 0.000) 0.000 1.416 ( -0.000 0.000 0.000) 0.000 1.416 ( -0.000 0.000 0.000) 0.000 1.787 ( -0.000 0.000 0.000) 0.000 1.787 ( -0.000 0.000 0.000) 0.000 1.978 ( -0.000 0.000 0.000) 0.000 2.129 ( -0.000 0.000 0.000) 0.000 3.028 ( -0.000 0.000 0.000) 0.000 3.615 ( -0.000 0.000 0.000) 0.000 4.200 ( -0.000 0.000 0.000) 0.000 4.217 ( -0.000 0.000 0.000) 0.000 4.217 ( -0.000 0.000 0.000) 0.000 4.647 ( -0.000 0.000 0.000) 0.000 5.407 ( -0.000 0.000 0.000) 0.000 5.674 ( -0.000 0.000 0.000) 0.000 5.674 ( -0.000 0.000 0.000) 0.000 6.440 ( -0.000 0.000 0.000) 0.000 6.440 ( -0.000 0.000 0.000) 0.000 6.636 ( -0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/10752 10.0 134.831 134.831 136.208 0.000 -0.000 -0.000 3/10752 20.0 42.694 42.694 49.630 0.000 -0.000 -0.000 3/10752 30.0 26.359 26.359 30.739 0.000 -0.000 -0.000 3/10752 40.0 19.005 19.005 21.938 0.000 -0.000 -0.000 3/10752 50.0 14.758 14.758 16.849 0.000 -0.000 -0.000 3/10752 60.0 12.026 12.026 13.592 0.000 -0.000 -0.000 3/10752 70.0 10.140 10.140 11.361 0.000 -0.000 -0.000 3/10752 80.0 8.767 8.767 9.753 0.000 -0.000 -0.000 3/10752 90.0 7.727 7.727 8.544 0.000 -0.000 -0.000 3/10752 100.0 6.912 6.912 7.605 0.000 -0.000 -0.000 3/10752 110.0 6.256 6.256 6.855 0.000 -0.000 -0.000 3/10752 120.0 5.716 5.716 6.242 0.000 -0.000 -0.000 3/10752 130.0 5.265 5.265 5.732 0.000 -0.000 -0.000 3/10752 140.0 4.881 4.881 5.301 0.000 -0.000 -0.000 3/10752 150.0 4.551 4.551 4.932 0.000 -0.000 -0.000 3/10752 160.0 4.264 4.264 4.612 0.000 -0.000 -0.000 3/10752 170.0 4.011 4.011 4.331 0.000 -0.000 -0.000 3/10752 180.0 3.787 3.787 4.084 0.000 -0.000 -0.000 3/10752 190.0 3.588 3.588 3.864 0.000 -0.000 -0.000 3/10752 200.0 3.409 3.409 3.667 0.000 -0.000 -0.000 3/10752 210.0 3.247 3.247 3.489 0.000 -0.000 -0.000 3/10752 220.0 3.100 3.100 3.328 0.000 -0.000 -0.000 3/10752 230.0 2.966 2.966 3.181 0.000 -0.000 -0.000 3/10752 240.0 2.843 2.843 3.047 0.000 -0.000 -0.000 3/10752 250.0 2.730 2.730 2.924 0.000 -0.000 -0.000 3/10752 260.0 2.626 2.626 2.811 0.000 -0.000 -0.000 3/10752 270.0 2.529 2.529 2.706 0.000 -0.000 -0.000 3/10752 280.0 2.440 2.440 2.609 0.000 -0.000 -0.000 3/10752 290.0 2.357 2.357 2.519 0.000 -0.000 -0.000 3/10752 300.0 2.279 2.279 2.435 0.000 -0.000 -0.000 3/10752 310.0 2.206 2.206 2.356 0.000 -0.000 -0.000 3/10752 320.0 2.138 2.138 2.282 0.000 -0.000 -0.000 3/10752 330.0 2.074 2.074 2.213 0.000 -0.000 -0.000 3/10752 340.0 2.014 2.014 2.148 0.000 -0.000 -0.000 3/10752 350.0 1.957 1.957 2.086 0.000 -0.000 -0.000 3/10752 360.0 1.903 1.903 2.029 0.000 -0.000 -0.000 3/10752 370.0 1.852 1.852 1.974 0.000 -0.000 -0.000 3/10752 380.0 1.804 1.804 1.922 0.000 -0.000 -0.000 3/10752 390.0 1.758 1.758 1.873 0.000 -0.000 -0.000 3/10752 400.0 1.715 1.715 1.826 0.000 -0.000 -0.000 3/10752 410.0 1.673 1.673 1.782 0.000 -0.000 -0.000 3/10752 420.0 1.634 1.634 1.739 0.000 -0.000 -0.000 3/10752 430.0 1.597 1.597 1.699 0.000 -0.000 -0.000 3/10752 440.0 1.561 1.561 1.660 0.000 -0.000 -0.000 3/10752 450.0 1.526 1.526 1.624 0.000 -0.000 -0.000 3/10752 460.0 1.494 1.494 1.589 0.000 -0.000 -0.000 3/10752 470.0 1.462 1.462 1.555 0.000 -0.000 -0.000 3/10752 480.0 1.432 1.432 1.523 0.000 -0.000 -0.000 3/10752 490.0 1.403 1.403 1.492 0.000 -0.000 -0.000 3/10752 500.0 1.375 1.375 1.462 0.000 -0.000 -0.000 3/10752 510.0 1.349 1.349 1.433 0.000 -0.000 -0.000 3/10752 520.0 1.323 1.323 1.406 0.000 -0.000 -0.000 3/10752 530.0 1.298 1.298 1.379 0.000 -0.000 -0.000 3/10752 540.0 1.275 1.275 1.354 0.000 -0.000 -0.000 3/10752 550.0 1.252 1.252 1.330 0.000 -0.000 -0.000 3/10752 560.0 1.230 1.230 1.306 0.000 -0.000 -0.000 3/10752 570.0 1.208 1.208 1.283 0.000 -0.000 -0.000 3/10752 580.0 1.188 1.188 1.261 0.000 -0.000 -0.000 3/10752 590.0 1.168 1.168 1.240 0.000 -0.000 -0.000 3/10752 600.0 1.149 1.149 1.219 0.000 -0.000 -0.000 3/10752 610.0 1.130 1.130 1.199 0.000 -0.000 -0.000 3/10752 620.0 1.112 1.112 1.180 0.000 -0.000 -0.000 3/10752 630.0 1.094 1.094 1.161 0.000 -0.000 -0.000 3/10752 640.0 1.077 1.077 1.143 0.000 -0.000 -0.000 3/10752 650.0 1.061 1.061 1.126 0.000 -0.000 -0.000 3/10752 660.0 1.045 1.045 1.109 0.000 -0.000 -0.000 3/10752 670.0 1.030 1.030 1.092 0.000 -0.000 -0.000 3/10752 680.0 1.015 1.015 1.076 0.000 -0.000 -0.000 3/10752 690.0 1.000 1.000 1.061 0.000 -0.000 -0.000 3/10752 700.0 0.986 0.986 1.046 0.000 -0.000 -0.000 3/10752 710.0 0.972 0.972 1.031 0.000 -0.000 -0.000 3/10752 720.0 0.959 0.959 1.017 0.000 -0.000 -0.000 3/10752 730.0 0.946 0.946 1.003 0.000 -0.000 -0.000 3/10752 740.0 0.933 0.933 0.990 0.000 -0.000 -0.000 3/10752 750.0 0.921 0.921 0.976 0.000 -0.000 -0.000 3/10752 760.0 0.909 0.909 0.964 0.000 -0.000 -0.000 3/10752 770.0 0.897 0.897 0.951 0.000 -0.000 -0.000 3/10752 780.0 0.886 0.886 0.939 0.000 -0.000 -0.000 3/10752 790.0 0.875 0.875 0.927 0.000 -0.000 -0.000 3/10752 800.0 0.864 0.864 0.916 0.000 -0.000 -0.000 3/10752 810.0 0.853 0.853 0.904 0.000 -0.000 -0.000 3/10752 820.0 0.843 0.843 0.893 0.000 -0.000 -0.000 3/10752 830.0 0.833 0.833 0.883 0.000 -0.000 -0.000 3/10752 840.0 0.823 0.823 0.872 0.000 -0.000 -0.000 3/10752 850.0 0.814 0.814 0.862 0.000 -0.000 -0.000 3/10752 860.0 0.804 0.804 0.852 0.000 -0.000 -0.000 3/10752 870.0 0.795 0.795 0.842 0.000 -0.000 -0.000 3/10752 880.0 0.786 0.786 0.833 0.000 -0.000 -0.000 3/10752 890.0 0.777 0.777 0.823 0.000 -0.000 -0.000 3/10752 900.0 0.769 0.769 0.814 0.000 -0.000 -0.000 3/10752 910.0 0.760 0.760 0.805 0.000 -0.000 -0.000 3/10752 920.0 0.752 0.752 0.797 0.000 -0.000 -0.000 3/10752 930.0 0.744 0.744 0.788 0.000 -0.000 -0.000 3/10752 940.0 0.736 0.736 0.780 0.000 -0.000 -0.000 3/10752 950.0 0.729 0.729 0.772 0.000 -0.000 -0.000 3/10752 960.0 0.721 0.721 0.764 0.000 -0.000 -0.000 3/10752 970.0 0.714 0.714 0.756 0.000 -0.000 -0.000 3/10752 980.0 0.706 0.706 0.748 0.000 -0.000 -0.000 3/10752 990.0 0.699 0.699 0.741 0.000 -0.000 -0.000 3/10752 1000.0 0.692 0.692 0.733 0.000 -0.000 -0.000 3/10752 Thermal conductivity related properties were written into "kappa-m4816.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:22:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|