----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:27:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.999685190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.999685190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.130357570000000 Atomic positions (fractional): *1 Cl 0.76879017798440 0.76879017798440 0.00000000000000 35.453 2 Cl 0.23120982201560 0.76879017798440 0.00000000000000 35.453 3 Cl 0.76879017798440 0.23120982201560 0.00000000000000 35.453 4 Cl 0.23120982201560 0.23120982201560 0.00000000000000 35.453 *5 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 *6 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 7 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.999685190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.999685190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.130357570000000 Atomic positions (fractional): *1 Cl 0.76879017798440 0.76879017798440 0.00000000000000 35.453 > 1 2 Cl 0.23120982201560 0.76879017798440 0.00000000000000 35.453 > 2 3 Cl 0.76879017798440 0.23120982201560 0.00000000000000 35.453 > 3 4 Cl 0.23120982201560 0.23120982201560 0.00000000000000 35.453 > 4 *5 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 5 *6 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 6 7 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.999370380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.999370380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.521430280000001 Atomic positions (fractional): *1 Cl 0.38439508899220 0.38439508899220 0.00000000000000 35.453 > 1 2 Cl 0.88439508899220 0.38439508899220 0.00000000000000 35.453 > 1 3 Cl 0.38439508899220 0.88439508899220 0.00000000000000 35.453 > 1 4 Cl 0.88439508899220 0.88439508899220 0.00000000000000 35.453 > 1 5 Cl 0.38439508899220 0.38439508899220 0.25000000000000 35.453 > 1 6 Cl 0.88439508899220 0.38439508899220 0.25000000000000 35.453 > 1 7 Cl 0.38439508899220 0.88439508899220 0.25000000000000 35.453 > 1 8 Cl 0.88439508899220 0.88439508899220 0.25000000000000 35.453 > 1 9 Cl 0.38439508899220 0.38439508899220 0.50000000000000 35.453 > 1 10 Cl 0.88439508899220 0.38439508899220 0.50000000000000 35.453 > 1 11 Cl 0.38439508899220 0.88439508899220 0.50000000000000 35.453 > 1 12 Cl 0.88439508899220 0.88439508899220 0.50000000000000 35.453 > 1 13 Cl 0.38439508899220 0.38439508899220 0.75000000000000 35.453 > 1 14 Cl 0.88439508899220 0.38439508899220 0.75000000000000 35.453 > 1 15 Cl 0.38439508899220 0.88439508899220 0.75000000000000 35.453 > 1 16 Cl 0.88439508899220 0.88439508899220 0.75000000000000 35.453 > 1 17 Cl 0.11560491100780 0.38439508899220 0.00000000000000 35.453 > 2 18 Cl 0.61560491100780 0.38439508899220 0.00000000000000 35.453 > 2 19 Cl 0.11560491100780 0.88439508899220 0.00000000000000 35.453 > 2 20 Cl 0.61560491100780 0.88439508899220 0.00000000000000 35.453 > 2 21 Cl 0.11560491100780 0.38439508899220 0.25000000000000 35.453 > 2 22 Cl 0.61560491100780 0.38439508899220 0.25000000000000 35.453 > 2 23 Cl 0.11560491100780 0.88439508899220 0.25000000000000 35.453 > 2 24 Cl 0.61560491100780 0.88439508899220 0.25000000000000 35.453 > 2 25 Cl 0.11560491100780 0.38439508899220 0.50000000000000 35.453 > 2 26 Cl 0.61560491100780 0.38439508899220 0.50000000000000 35.453 > 2 27 Cl 0.11560491100780 0.88439508899220 0.50000000000000 35.453 > 2 28 Cl 0.61560491100780 0.88439508899220 0.50000000000000 35.453 > 2 29 Cl 0.11560491100780 0.38439508899220 0.75000000000000 35.453 > 2 30 Cl 0.61560491100780 0.38439508899220 0.75000000000000 35.453 > 2 31 Cl 0.11560491100780 0.88439508899220 0.75000000000000 35.453 > 2 32 Cl 0.61560491100780 0.88439508899220 0.75000000000000 35.453 > 2 33 Cl 0.38439508899220 0.11560491100780 0.00000000000000 35.453 > 3 34 Cl 0.88439508899220 0.11560491100780 0.00000000000000 35.453 > 3 35 Cl 0.38439508899220 0.61560491100780 0.00000000000000 35.453 > 3 36 Cl 0.88439508899220 0.61560491100780 0.00000000000000 35.453 > 3 37 Cl 0.38439508899220 0.11560491100780 0.25000000000000 35.453 > 3 38 Cl 0.88439508899220 0.11560491100780 0.25000000000000 35.453 > 3 39 Cl 0.38439508899220 0.61560491100780 0.25000000000000 35.453 > 3 40 Cl 0.88439508899220 0.61560491100780 0.25000000000000 35.453 > 3 41 Cl 0.38439508899220 0.11560491100780 0.50000000000000 35.453 > 3 42 Cl 0.88439508899220 0.11560491100780 0.50000000000000 35.453 > 3 43 Cl 0.38439508899220 0.61560491100780 0.50000000000000 35.453 > 3 44 Cl 0.88439508899220 0.61560491100780 0.50000000000000 35.453 > 3 45 Cl 0.38439508899220 0.11560491100780 0.75000000000000 35.453 > 3 46 Cl 0.88439508899220 0.11560491100780 0.75000000000000 35.453 > 3 47 Cl 0.38439508899220 0.61560491100780 0.75000000000000 35.453 > 3 48 Cl 0.88439508899220 0.61560491100780 0.75000000000000 35.453 > 3 49 Cl 0.11560491100780 0.11560491100780 0.00000000000000 35.453 > 4 50 Cl 0.61560491100780 0.11560491100780 0.00000000000000 35.453 > 4 51 Cl 0.11560491100780 0.61560491100780 0.00000000000000 35.453 > 4 52 Cl 0.61560491100780 0.61560491100780 0.00000000000000 35.453 > 4 53 Cl 0.11560491100780 0.11560491100780 0.25000000000000 35.453 > 4 54 Cl 0.61560491100780 0.11560491100780 0.25000000000000 35.453 > 4 55 Cl 0.11560491100780 0.61560491100780 0.25000000000000 35.453 > 4 56 Cl 0.61560491100780 0.61560491100780 0.25000000000000 35.453 > 4 57 Cl 0.11560491100780 0.11560491100780 0.50000000000000 35.453 > 4 58 Cl 0.61560491100780 0.11560491100780 0.50000000000000 35.453 > 4 59 Cl 0.11560491100780 0.61560491100780 0.50000000000000 35.453 > 4 60 Cl 0.61560491100780 0.61560491100780 0.50000000000000 35.453 > 4 61 Cl 0.11560491100780 0.11560491100780 0.75000000000000 35.453 > 4 62 Cl 0.61560491100780 0.11560491100780 0.75000000000000 35.453 > 4 63 Cl 0.11560491100780 0.61560491100780 0.75000000000000 35.453 > 4 64 Cl 0.61560491100780 0.61560491100780 0.75000000000000 35.453 > 4 *65 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 5 66 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 5 67 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 5 68 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 5 69 Pd 0.00000000000000 0.00000000000000 0.25000000000000 106.420 > 5 70 Pd 0.50000000000000 0.00000000000000 0.25000000000000 106.420 > 5 71 Pd 0.00000000000000 0.50000000000000 0.25000000000000 106.420 > 5 72 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 5 73 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 5 74 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 5 75 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 5 76 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 5 77 Pd 0.00000000000000 0.00000000000000 0.75000000000000 106.420 > 5 78 Pd 0.50000000000000 0.00000000000000 0.75000000000000 106.420 > 5 79 Pd 0.00000000000000 0.50000000000000 0.75000000000000 106.420 > 5 80 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 5 *81 Tl 0.25000000000000 0.00000000000000 0.12500000000000 204.383 > 6 82 Tl 0.75000000000000 0.00000000000000 0.12500000000000 204.383 > 6 83 Tl 0.25000000000000 0.50000000000000 0.12500000000000 204.383 > 6 84 Tl 0.75000000000000 0.50000000000000 0.12500000000000 204.383 > 6 85 Tl 0.25000000000000 0.00000000000000 0.37500000000000 204.383 > 6 86 Tl 0.75000000000000 0.00000000000000 0.37500000000000 204.383 > 6 87 Tl 0.25000000000000 0.50000000000000 0.37500000000000 204.383 > 6 88 Tl 0.75000000000000 0.50000000000000 0.37500000000000 204.383 > 6 89 Tl 0.25000000000000 0.00000000000000 0.62500000000000 204.383 > 6 90 Tl 0.75000000000000 0.00000000000000 0.62500000000000 204.383 > 6 91 Tl 0.25000000000000 0.50000000000000 0.62500000000000 204.383 > 6 92 Tl 0.75000000000000 0.50000000000000 0.62500000000000 204.383 > 6 93 Tl 0.25000000000000 0.00000000000000 0.87500000000000 204.383 > 6 94 Tl 0.75000000000000 0.00000000000000 0.87500000000000 204.383 > 6 95 Tl 0.25000000000000 0.50000000000000 0.87500000000000 204.383 > 6 96 Tl 0.75000000000000 0.50000000000000 0.87500000000000 204.383 > 6 97 Tl 0.00000000000000 0.25000000000000 0.12500000000000 204.383 > 7 98 Tl 0.50000000000000 0.25000000000000 0.12500000000000 204.383 > 7 99 Tl 0.00000000000000 0.75000000000000 0.12500000000000 204.383 > 7 100 Tl 0.50000000000000 0.75000000000000 0.12500000000000 204.383 > 7 101 Tl 0.00000000000000 0.25000000000000 0.37500000000000 204.383 > 7 102 Tl 0.50000000000000 0.25000000000000 0.37500000000000 204.383 > 7 103 Tl 0.00000000000000 0.75000000000000 0.37500000000000 204.383 > 7 104 Tl 0.50000000000000 0.75000000000000 0.37500000000000 204.383 > 7 105 Tl 0.00000000000000 0.25000000000000 0.62500000000000 204.383 > 7 106 Tl 0.50000000000000 0.25000000000000 0.62500000000000 204.383 > 7 107 Tl 0.00000000000000 0.75000000000000 0.62500000000000 204.383 > 7 108 Tl 0.50000000000000 0.75000000000000 0.62500000000000 204.383 > 7 109 Tl 0.00000000000000 0.25000000000000 0.87500000000000 204.383 > 7 110 Tl 0.50000000000000 0.25000000000000 0.87500000000000 204.383 > 7 111 Tl 0.00000000000000 0.75000000000000 0.87500000000000 204.383 > 7 112 Tl 0.50000000000000 0.75000000000000 0.87500000000000 204.383 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2843764 0.0000000 0.0000000 0.0000000 4.2843764 0.0000000 0.0000000 0.0000000 3.9722121 -------------------------- Born effective charges -------------------------- 1 Cl -1.1274978 0.0801632 0.0000000 0.0801632 -1.1274978 0.0000000 0.0000000 0.0000000 -1.1346999 2 Cl -1.1274978 -0.0801632 0.0000000 -0.0801632 -1.1274978 0.0000000 0.0000000 0.0000000 -1.1346999 3 Cl -1.1274978 -0.0801632 0.0000000 -0.0801632 -1.1274978 0.0000000 0.0000000 0.0000000 -1.1346999 4 Cl -1.1274978 0.0801632 0.0000000 0.0801632 -1.1274978 0.0000000 0.0000000 0.0000000 -1.1346999 5 Pd 0.9846809 0.0000000 0.0000000 0.0000000 0.9846809 0.0000000 0.0000000 0.0000000 -0.0855018 6 Tl 2.4838271 0.0000000 0.0000000 0.0000000 1.0414833 0.0000000 0.0000000 0.0000000 2.3121506 7 Tl 1.0414833 0.0000000 0.0000000 0.0000000 2.4838271 0.0000000 0.0000000 0.0000000 2.3121506 ---------------------------------------------------------------------------- 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: 3990/3990 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 328 Number of blocks in projector: 338 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 75 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (328, 320), data: False |-- (64, 63), data: True |-- (66, 66), data: True |-- (75, 72), data: True |-- (123, 119), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.223 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.229 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 3990/3990 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 328 Number of blocks in projector: 338 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 75 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (328, 320), data: False |-- (64, 63), data: True |-- (66, 66), data: True |-- (75, 72), data: True |-- (123, 119), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:27:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:27:08]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.999685190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.999685190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.130357570000000 Atomic positions (fractional): 1 Cl 0.76879017798440 0.76879017798440 0.00000000000000 35.453 2 Cl 0.23120982201560 0.76879017798440 0.00000000000000 35.453 3 Cl 0.76879017798440 0.23120982201560 0.00000000000000 35.453 4 Cl 0.23120982201560 0.23120982201560 0.00000000000000 35.453 5 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 6 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 7 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.999370380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.999370380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.521430280000001 Atomic positions (fractional): 1 Cl 0.38439508899220 0.38439508899220 0.00000000000000 35.453 > 1 2 Cl 0.88439508899220 0.38439508899220 0.00000000000000 35.453 > 1 3 Cl 0.38439508899220 0.88439508899220 0.00000000000000 35.453 > 1 4 Cl 0.88439508899220 0.88439508899220 0.00000000000000 35.453 > 1 5 Cl 0.38439508899220 0.38439508899220 0.25000000000000 35.453 > 1 6 Cl 0.88439508899220 0.38439508899220 0.25000000000000 35.453 > 1 7 Cl 0.38439508899220 0.88439508899220 0.25000000000000 35.453 > 1 8 Cl 0.88439508899220 0.88439508899220 0.25000000000000 35.453 > 1 9 Cl 0.38439508899220 0.38439508899220 0.50000000000000 35.453 > 1 10 Cl 0.88439508899220 0.38439508899220 0.50000000000000 35.453 > 1 11 Cl 0.38439508899220 0.88439508899220 0.50000000000000 35.453 > 1 12 Cl 0.88439508899220 0.88439508899220 0.50000000000000 35.453 > 1 13 Cl 0.38439508899220 0.38439508899220 0.75000000000000 35.453 > 1 14 Cl 0.88439508899220 0.38439508899220 0.75000000000000 35.453 > 1 15 Cl 0.38439508899220 0.88439508899220 0.75000000000000 35.453 > 1 16 Cl 0.88439508899220 0.88439508899220 0.75000000000000 35.453 > 1 17 Cl 0.11560491100780 0.38439508899220 0.00000000000000 35.453 > 17 18 Cl 0.61560491100780 0.38439508899220 0.00000000000000 35.453 > 17 19 Cl 0.11560491100780 0.88439508899220 0.00000000000000 35.453 > 17 20 Cl 0.61560491100780 0.88439508899220 0.00000000000000 35.453 > 17 21 Cl 0.11560491100780 0.38439508899220 0.25000000000000 35.453 > 17 22 Cl 0.61560491100780 0.38439508899220 0.25000000000000 35.453 > 17 23 Cl 0.11560491100780 0.88439508899220 0.25000000000000 35.453 > 17 24 Cl 0.61560491100780 0.88439508899220 0.25000000000000 35.453 > 17 25 Cl 0.11560491100780 0.38439508899220 0.50000000000000 35.453 > 17 26 Cl 0.61560491100780 0.38439508899220 0.50000000000000 35.453 > 17 27 Cl 0.11560491100780 0.88439508899220 0.50000000000000 35.453 > 17 28 Cl 0.61560491100780 0.88439508899220 0.50000000000000 35.453 > 17 29 Cl 0.11560491100780 0.38439508899220 0.75000000000000 35.453 > 17 30 Cl 0.61560491100780 0.38439508899220 0.75000000000000 35.453 > 17 31 Cl 0.11560491100780 0.88439508899220 0.75000000000000 35.453 > 17 32 Cl 0.61560491100780 0.88439508899220 0.75000000000000 35.453 > 17 33 Cl 0.38439508899220 0.11560491100780 0.00000000000000 35.453 > 33 34 Cl 0.88439508899220 0.11560491100780 0.00000000000000 35.453 > 33 35 Cl 0.38439508899220 0.61560491100780 0.00000000000000 35.453 > 33 36 Cl 0.88439508899220 0.61560491100780 0.00000000000000 35.453 > 33 37 Cl 0.38439508899220 0.11560491100780 0.25000000000000 35.453 > 33 38 Cl 0.88439508899220 0.11560491100780 0.25000000000000 35.453 > 33 39 Cl 0.38439508899220 0.61560491100780 0.25000000000000 35.453 > 33 40 Cl 0.88439508899220 0.61560491100780 0.25000000000000 35.453 > 33 41 Cl 0.38439508899220 0.11560491100780 0.50000000000000 35.453 > 33 42 Cl 0.88439508899220 0.11560491100780 0.50000000000000 35.453 > 33 43 Cl 0.38439508899220 0.61560491100780 0.50000000000000 35.453 > 33 44 Cl 0.88439508899220 0.61560491100780 0.50000000000000 35.453 > 33 45 Cl 0.38439508899220 0.11560491100780 0.75000000000000 35.453 > 33 46 Cl 0.88439508899220 0.11560491100780 0.75000000000000 35.453 > 33 47 Cl 0.38439508899220 0.61560491100780 0.75000000000000 35.453 > 33 48 Cl 0.88439508899220 0.61560491100780 0.75000000000000 35.453 > 33 49 Cl 0.11560491100780 0.11560491100780 0.00000000000000 35.453 > 49 50 Cl 0.61560491100780 0.11560491100780 0.00000000000000 35.453 > 49 51 Cl 0.11560491100780 0.61560491100780 0.00000000000000 35.453 > 49 52 Cl 0.61560491100780 0.61560491100780 0.00000000000000 35.453 > 49 53 Cl 0.11560491100780 0.11560491100780 0.25000000000000 35.453 > 49 54 Cl 0.61560491100780 0.11560491100780 0.25000000000000 35.453 > 49 55 Cl 0.11560491100780 0.61560491100780 0.25000000000000 35.453 > 49 56 Cl 0.61560491100780 0.61560491100780 0.25000000000000 35.453 > 49 57 Cl 0.11560491100780 0.11560491100780 0.50000000000000 35.453 > 49 58 Cl 0.61560491100780 0.11560491100780 0.50000000000000 35.453 > 49 59 Cl 0.11560491100780 0.61560491100780 0.50000000000000 35.453 > 49 60 Cl 0.61560491100780 0.61560491100780 0.50000000000000 35.453 > 49 61 Cl 0.11560491100780 0.11560491100780 0.75000000000000 35.453 > 49 62 Cl 0.61560491100780 0.11560491100780 0.75000000000000 35.453 > 49 63 Cl 0.11560491100780 0.61560491100780 0.75000000000000 35.453 > 49 64 Cl 0.61560491100780 0.61560491100780 0.75000000000000 35.453 > 49 65 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 65 66 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 65 67 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 65 68 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 65 69 Pd 0.00000000000000 0.00000000000000 0.25000000000000 106.420 > 65 70 Pd 0.50000000000000 0.00000000000000 0.25000000000000 106.420 > 65 71 Pd 0.00000000000000 0.50000000000000 0.25000000000000 106.420 > 65 72 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 65 73 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 65 74 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 65 75 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 65 76 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 65 77 Pd 0.00000000000000 0.00000000000000 0.75000000000000 106.420 > 65 78 Pd 0.50000000000000 0.00000000000000 0.75000000000000 106.420 > 65 79 Pd 0.00000000000000 0.50000000000000 0.75000000000000 106.420 > 65 80 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 65 81 Tl 0.25000000000000 0.00000000000000 0.12500000000000 204.383 > 81 82 Tl 0.75000000000000 0.00000000000000 0.12500000000000 204.383 > 81 83 Tl 0.25000000000000 0.50000000000000 0.12500000000000 204.383 > 81 84 Tl 0.75000000000000 0.50000000000000 0.12500000000000 204.383 > 81 85 Tl 0.25000000000000 0.00000000000000 0.37500000000000 204.383 > 81 86 Tl 0.75000000000000 0.00000000000000 0.37500000000000 204.383 > 81 87 Tl 0.25000000000000 0.50000000000000 0.37500000000000 204.383 > 81 88 Tl 0.75000000000000 0.50000000000000 0.37500000000000 204.383 > 81 89 Tl 0.25000000000000 0.00000000000000 0.62500000000000 204.383 > 81 90 Tl 0.75000000000000 0.00000000000000 0.62500000000000 204.383 > 81 91 Tl 0.25000000000000 0.50000000000000 0.62500000000000 204.383 > 81 92 Tl 0.75000000000000 0.50000000000000 0.62500000000000 204.383 > 81 93 Tl 0.25000000000000 0.00000000000000 0.87500000000000 204.383 > 81 94 Tl 0.75000000000000 0.00000000000000 0.87500000000000 204.383 > 81 95 Tl 0.25000000000000 0.50000000000000 0.87500000000000 204.383 > 81 96 Tl 0.75000000000000 0.50000000000000 0.87500000000000 204.383 > 81 97 Tl 0.00000000000000 0.25000000000000 0.12500000000000 204.383 > 97 98 Tl 0.50000000000000 0.25000000000000 0.12500000000000 204.383 > 97 99 Tl 0.00000000000000 0.75000000000000 0.12500000000000 204.383 > 97 100 Tl 0.50000000000000 0.75000000000000 0.12500000000000 204.383 > 97 101 Tl 0.00000000000000 0.25000000000000 0.37500000000000 204.383 > 97 102 Tl 0.50000000000000 0.25000000000000 0.37500000000000 204.383 > 97 103 Tl 0.00000000000000 0.75000000000000 0.37500000000000 204.383 > 97 104 Tl 0.50000000000000 0.75000000000000 0.37500000000000 204.383 > 97 105 Tl 0.00000000000000 0.25000000000000 0.62500000000000 204.383 > 97 106 Tl 0.50000000000000 0.25000000000000 0.62500000000000 204.383 > 97 107 Tl 0.00000000000000 0.75000000000000 0.62500000000000 204.383 > 97 108 Tl 0.50000000000000 0.75000000000000 0.62500000000000 204.383 > 97 109 Tl 0.00000000000000 0.25000000000000 0.87500000000000 204.383 > 97 110 Tl 0.50000000000000 0.25000000000000 0.87500000000000 204.383 > 97 111 Tl 0.00000000000000 0.75000000000000 0.87500000000000 204.383 > 97 112 Tl 0.50000000000000 0.75000000000000 0.87500000000000 204.383 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2843764 0.0000000 0.0000000 0.0000000 4.2843764 0.0000000 0.0000000 0.0000000 3.9722121 -------------------------- Born effective charges -------------------------- 1 Cl -1.1274978 0.0801632 0.0000000 0.0801632 -1.1274978 0.0000000 0.0000000 0.0000000 -1.1346999 2 Cl -1.1274978 -0.0801632 0.0000000 -0.0801632 -1.1274978 0.0000000 0.0000000 0.0000000 -1.1346999 3 Cl -1.1274978 -0.0801632 0.0000000 -0.0801632 -1.1274978 0.0000000 0.0000000 0.0000000 -1.1346999 4 Cl -1.1274978 0.0801632 0.0000000 0.0801632 -1.1274978 0.0000000 0.0000000 0.0000000 -1.1346999 5 Pd 0.9846809 0.0000000 0.0000000 0.0000000 0.9846809 0.0000000 0.0000000 0.0000000 -0.0855018 6 Tl 2.4838271 0.0000000 0.0000000 0.0000000 1.0414833 0.0000000 0.0000000 0.0000000 2.3121506 7 Tl 1.0414833 0.0000000 0.0000000 0.0000000 2.4838271 0.0000000 0.0000000 0.0000000 2.3121506 ---------------------------------------------------------------------------- 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[ 65, 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[ 81, 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: -0.00000002 (yxx) -0.00000002 (yxx) -0.00000002 (yxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 08:27:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:27:13]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.999685190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.999685190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.130357570000000 Atomic positions (fractional): 1 Cl 0.76879017798440 0.76879017798440 0.00000000000000 35.453 2 Cl 0.23120982201560 0.76879017798440 0.00000000000000 35.453 3 Cl 0.76879017798440 0.23120982201560 0.00000000000000 35.453 4 Cl 0.23120982201560 0.23120982201560 0.00000000000000 35.453 5 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 6 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 7 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.999370380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.999370380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.521430280000001 Atomic positions (fractional): 1 Cl 0.38439508899220 0.38439508899220 0.00000000000000 35.453 > 1 2 Cl 0.88439508899220 0.38439508899220 0.00000000000000 35.453 > 1 3 Cl 0.38439508899220 0.88439508899220 0.00000000000000 35.453 > 1 4 Cl 0.88439508899220 0.88439508899220 0.00000000000000 35.453 > 1 5 Cl 0.38439508899220 0.38439508899220 0.25000000000000 35.453 > 1 6 Cl 0.88439508899220 0.38439508899220 0.25000000000000 35.453 > 1 7 Cl 0.38439508899220 0.88439508899220 0.25000000000000 35.453 > 1 8 Cl 0.88439508899220 0.88439508899220 0.25000000000000 35.453 > 1 9 Cl 0.38439508899220 0.38439508899220 0.50000000000000 35.453 > 1 10 Cl 0.88439508899220 0.38439508899220 0.50000000000000 35.453 > 1 11 Cl 0.38439508899220 0.88439508899220 0.50000000000000 35.453 > 1 12 Cl 0.88439508899220 0.88439508899220 0.50000000000000 35.453 > 1 13 Cl 0.38439508899220 0.38439508899220 0.75000000000000 35.453 > 1 14 Cl 0.88439508899220 0.38439508899220 0.75000000000000 35.453 > 1 15 Cl 0.38439508899220 0.88439508899220 0.75000000000000 35.453 > 1 16 Cl 0.88439508899220 0.88439508899220 0.75000000000000 35.453 > 1 17 Cl 0.11560491100780 0.38439508899220 0.00000000000000 35.453 > 17 18 Cl 0.61560491100780 0.38439508899220 0.00000000000000 35.453 > 17 19 Cl 0.11560491100780 0.88439508899220 0.00000000000000 35.453 > 17 20 Cl 0.61560491100780 0.88439508899220 0.00000000000000 35.453 > 17 21 Cl 0.11560491100780 0.38439508899220 0.25000000000000 35.453 > 17 22 Cl 0.61560491100780 0.38439508899220 0.25000000000000 35.453 > 17 23 Cl 0.11560491100780 0.88439508899220 0.25000000000000 35.453 > 17 24 Cl 0.61560491100780 0.88439508899220 0.25000000000000 35.453 > 17 25 Cl 0.11560491100780 0.38439508899220 0.50000000000000 35.453 > 17 26 Cl 0.61560491100780 0.38439508899220 0.50000000000000 35.453 > 17 27 Cl 0.11560491100780 0.88439508899220 0.50000000000000 35.453 > 17 28 Cl 0.61560491100780 0.88439508899220 0.50000000000000 35.453 > 17 29 Cl 0.11560491100780 0.38439508899220 0.75000000000000 35.453 > 17 30 Cl 0.61560491100780 0.38439508899220 0.75000000000000 35.453 > 17 31 Cl 0.11560491100780 0.88439508899220 0.75000000000000 35.453 > 17 32 Cl 0.61560491100780 0.88439508899220 0.75000000000000 35.453 > 17 33 Cl 0.38439508899220 0.11560491100780 0.00000000000000 35.453 > 33 34 Cl 0.88439508899220 0.11560491100780 0.00000000000000 35.453 > 33 35 Cl 0.38439508899220 0.61560491100780 0.00000000000000 35.453 > 33 36 Cl 0.88439508899220 0.61560491100780 0.00000000000000 35.453 > 33 37 Cl 0.38439508899220 0.11560491100780 0.25000000000000 35.453 > 33 38 Cl 0.88439508899220 0.11560491100780 0.25000000000000 35.453 > 33 39 Cl 0.38439508899220 0.61560491100780 0.25000000000000 35.453 > 33 40 Cl 0.88439508899220 0.61560491100780 0.25000000000000 35.453 > 33 41 Cl 0.38439508899220 0.11560491100780 0.50000000000000 35.453 > 33 42 Cl 0.88439508899220 0.11560491100780 0.50000000000000 35.453 > 33 43 Cl 0.38439508899220 0.61560491100780 0.50000000000000 35.453 > 33 44 Cl 0.88439508899220 0.61560491100780 0.50000000000000 35.453 > 33 45 Cl 0.38439508899220 0.11560491100780 0.75000000000000 35.453 > 33 46 Cl 0.88439508899220 0.11560491100780 0.75000000000000 35.453 > 33 47 Cl 0.38439508899220 0.61560491100780 0.75000000000000 35.453 > 33 48 Cl 0.88439508899220 0.61560491100780 0.75000000000000 35.453 > 33 49 Cl 0.11560491100780 0.11560491100780 0.00000000000000 35.453 > 49 50 Cl 0.61560491100780 0.11560491100780 0.00000000000000 35.453 > 49 51 Cl 0.11560491100780 0.61560491100780 0.00000000000000 35.453 > 49 52 Cl 0.61560491100780 0.61560491100780 0.00000000000000 35.453 > 49 53 Cl 0.11560491100780 0.11560491100780 0.25000000000000 35.453 > 49 54 Cl 0.61560491100780 0.11560491100780 0.25000000000000 35.453 > 49 55 Cl 0.11560491100780 0.61560491100780 0.25000000000000 35.453 > 49 56 Cl 0.61560491100780 0.61560491100780 0.25000000000000 35.453 > 49 57 Cl 0.11560491100780 0.11560491100780 0.50000000000000 35.453 > 49 58 Cl 0.61560491100780 0.11560491100780 0.50000000000000 35.453 > 49 59 Cl 0.11560491100780 0.61560491100780 0.50000000000000 35.453 > 49 60 Cl 0.61560491100780 0.61560491100780 0.50000000000000 35.453 > 49 61 Cl 0.11560491100780 0.11560491100780 0.75000000000000 35.453 > 49 62 Cl 0.61560491100780 0.11560491100780 0.75000000000000 35.453 > 49 63 Cl 0.11560491100780 0.61560491100780 0.75000000000000 35.453 > 49 64 Cl 0.61560491100780 0.61560491100780 0.75000000000000 35.453 > 49 65 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 65 66 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 65 67 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 65 68 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 65 69 Pd 0.00000000000000 0.00000000000000 0.25000000000000 106.420 > 65 70 Pd 0.50000000000000 0.00000000000000 0.25000000000000 106.420 > 65 71 Pd 0.00000000000000 0.50000000000000 0.25000000000000 106.420 > 65 72 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 65 73 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 65 74 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 65 75 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 65 76 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 65 77 Pd 0.00000000000000 0.00000000000000 0.75000000000000 106.420 > 65 78 Pd 0.50000000000000 0.00000000000000 0.75000000000000 106.420 > 65 79 Pd 0.00000000000000 0.50000000000000 0.75000000000000 106.420 > 65 80 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 65 81 Tl 0.25000000000000 0.00000000000000 0.12500000000000 204.383 > 81 82 Tl 0.75000000000000 0.00000000000000 0.12500000000000 204.383 > 81 83 Tl 0.25000000000000 0.50000000000000 0.12500000000000 204.383 > 81 84 Tl 0.75000000000000 0.50000000000000 0.12500000000000 204.383 > 81 85 Tl 0.25000000000000 0.00000000000000 0.37500000000000 204.383 > 81 86 Tl 0.75000000000000 0.00000000000000 0.37500000000000 204.383 > 81 87 Tl 0.25000000000000 0.50000000000000 0.37500000000000 204.383 > 81 88 Tl 0.75000000000000 0.50000000000000 0.37500000000000 204.383 > 81 89 Tl 0.25000000000000 0.00000000000000 0.62500000000000 204.383 > 81 90 Tl 0.75000000000000 0.00000000000000 0.62500000000000 204.383 > 81 91 Tl 0.25000000000000 0.50000000000000 0.62500000000000 204.383 > 81 92 Tl 0.75000000000000 0.50000000000000 0.62500000000000 204.383 > 81 93 Tl 0.25000000000000 0.00000000000000 0.87500000000000 204.383 > 81 94 Tl 0.75000000000000 0.00000000000000 0.87500000000000 204.383 > 81 95 Tl 0.25000000000000 0.50000000000000 0.87500000000000 204.383 > 81 96 Tl 0.75000000000000 0.50000000000000 0.87500000000000 204.383 > 81 97 Tl 0.00000000000000 0.25000000000000 0.12500000000000 204.383 > 97 98 Tl 0.50000000000000 0.25000000000000 0.12500000000000 204.383 > 97 99 Tl 0.00000000000000 0.75000000000000 0.12500000000000 204.383 > 97 100 Tl 0.50000000000000 0.75000000000000 0.12500000000000 204.383 > 97 101 Tl 0.00000000000000 0.25000000000000 0.37500000000000 204.383 > 97 102 Tl 0.50000000000000 0.25000000000000 0.37500000000000 204.383 > 97 103 Tl 0.00000000000000 0.75000000000000 0.37500000000000 204.383 > 97 104 Tl 0.50000000000000 0.75000000000000 0.37500000000000 204.383 > 97 105 Tl 0.00000000000000 0.25000000000000 0.62500000000000 204.383 > 97 106 Tl 0.50000000000000 0.25000000000000 0.62500000000000 204.383 > 97 107 Tl 0.00000000000000 0.75000000000000 0.62500000000000 204.383 > 97 108 Tl 0.50000000000000 0.75000000000000 0.62500000000000 204.383 > 97 109 Tl 0.00000000000000 0.25000000000000 0.87500000000000 204.383 > 97 110 Tl 0.50000000000000 0.25000000000000 0.87500000000000 204.383 > 97 111 Tl 0.00000000000000 0.75000000000000 0.87500000000000 204.383 > 97 112 Tl 0.50000000000000 0.75000000000000 0.87500000000000 204.383 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2843764 0.0000000 0.0000000 0.0000000 4.2843764 0.0000000 0.0000000 0.0000000 3.9722121 -------------------------- Born effective charges -------------------------- 1 Cl -1.1274978 0.0801632 0.0000000 0.0801632 -1.1274978 0.0000000 0.0000000 0.0000000 -1.1346999 2 Cl -1.1274978 -0.0801632 0.0000000 -0.0801632 -1.1274978 0.0000000 0.0000000 0.0000000 -1.1346999 3 Cl -1.1274978 -0.0801632 0.0000000 -0.0801632 -1.1274978 0.0000000 0.0000000 0.0000000 -1.1346999 4 Cl -1.1274978 0.0801632 0.0000000 0.0801632 -1.1274978 0.0000000 0.0000000 0.0000000 -1.1346999 5 Pd 0.9846809 0.0000000 0.0000000 0.0000000 0.9846809 0.0000000 0.0000000 0.0000000 -0.0855018 6 Tl 2.4838271 0.0000000 0.0000000 0.0000000 1.0414833 0.0000000 0.0000000 0.0000000 2.3121506 7 Tl 1.0414833 0.0000000 0.0000000 0.0000000 2.4838271 0.0000000 0.0000000 0.0000000 2.3121506 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (yxx) -0.00000002 (yxx) -0.00000002 (yxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 12 ] 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: 0.71, Number of G-points: 297, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/70) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 70 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 1.083 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.612 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 2.725 ( 0.000 0.000 0.000) 0.000 2.725 ( 0.000 0.000 0.000) 0.000 3.092 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 5.111 ( 0.000 0.000 0.000) 0.000 5.111 ( 0.000 0.000 0.000) 0.000 5.959 ( 0.000 0.000 0.000) 0.000 8.244 ( 0.000 0.000 0.000) 0.000 9.151 ( 0.000 0.000 0.000) 0.000 9.899 ( 0.000 0.000 0.000) 0.000 9.899 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/70) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( 12.525 0.000 0.000) 12.525 0.272 ( 13.051 0.000 0.000) 13.051 0.489 ( 22.533 0.000 0.000) 22.533 1.065 ( -1.764 0.000 0.000) 1.764 1.440 ( -4.347 0.000 0.000) 4.347 1.507 ( 1.793 0.000 0.000) 1.793 1.627 ( 1.438 0.000 0.000) 1.438 1.641 ( 0.531 0.000 0.000) 0.531 2.388 ( -2.234 0.000 0.000) 2.234 2.669 ( -5.158 0.000 0.000) 5.158 2.700 ( -2.188 0.000 0.000) 2.188 3.080 ( -1.137 0.000 0.000) 1.137 3.362 ( 1.446 0.000 0.000) 1.446 4.495 ( 2.587 0.000 0.000) 2.587 5.131 ( 1.782 0.000 0.000) 1.782 5.382 ( 3.233 0.000 0.000) 3.233 5.934 ( -2.344 0.000 0.000) 2.344 8.255 ( 1.059 0.000 0.000) 1.059 9.140 ( -1.037 0.000 0.000) 1.037 9.873 ( -2.373 0.000 0.000) 2.373 10.104 ( 0.456 0.000 0.000) 0.456 ======================= Grid point 2 (3/70) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 13.110 0.000 0.000) 13.110 0.526 ( 11.677 0.000 0.000) 11.677 0.886 ( 15.438 0.000 0.000) 15.438 1.009 ( -3.827 0.000 0.000) 3.827 1.310 ( -8.155 0.000 0.000) 8.155 1.568 ( 4.298 0.000 0.000) 4.298 1.655 ( 0.793 0.000 0.000) 0.793 1.668 ( 2.357 0.000 0.000) 2.357 2.320 ( -4.259 0.000 0.000) 4.259 2.539 ( -6.829 0.000 0.000) 6.829 2.649 ( -2.501 0.000 0.000) 2.501 3.051 ( -1.450 0.000 0.000) 1.450 3.395 ( 1.567 0.000 0.000) 1.567 4.556 ( 2.954 0.000 0.000) 2.954 5.174 ( 2.179 0.000 0.000) 2.179 5.470 ( 4.974 0.000 0.000) 4.974 5.869 ( -3.887 0.000 0.000) 3.887 8.282 ( 1.459 0.000 0.000) 1.459 9.115 ( -1.284 0.000 0.000) 1.284 9.813 ( -3.097 0.000 0.000) 3.097 10.115 ( 0.547 0.000 0.000) 0.547 ======================= Grid point 3 (4/70) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 9.115 0.000 0.000) 9.115 0.765 ( 10.213 0.000 0.000) 10.213 0.906 ( -6.241 0.000 0.000) 6.241 1.094 ( 4.860 0.000 0.000) 4.860 1.127 ( -8.502 0.000 0.000) 8.502 1.665 ( 3.924 0.000 0.000) 3.924 1.669 ( 0.383 0.000 0.000) 0.383 1.711 ( 1.407 0.000 0.000) 1.407 2.234 ( -3.195 0.000 0.000) 3.195 2.426 ( -3.361 0.000 0.000) 3.361 2.610 ( -1.054 0.000 0.000) 1.054 3.028 ( -0.655 0.000 0.000) 0.655 3.419 ( 0.634 0.000 0.000) 0.634 4.601 ( 1.236 0.000 0.000) 1.236 5.208 ( 0.955 0.000 0.000) 0.955 5.565 ( 3.468 0.000 0.000) 3.468 5.791 ( -2.992 0.000 0.000) 2.992 8.306 ( 0.707 0.000 0.000) 0.707 9.094 ( -0.569 0.000 0.000) 0.569 9.763 ( -1.436 0.000 0.000) 1.436 10.123 ( 0.236 0.000 0.000) 0.236 ======================= Grid point 8 (5/70) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 8.244 8.244 0.000) 11.659 0.423 ( 8.442 8.442 0.000) 11.939 0.640 ( 15.357 15.357 0.000) 21.718 1.048 ( -1.698 -1.698 0.000) 2.401 1.392 ( -4.740 -4.740 0.000) 6.704 1.531 ( 1.941 1.941 0.000) 2.746 1.641 ( 1.335 1.335 0.000) 1.888 1.648 ( 1.523 1.523 0.000) 2.153 2.366 ( -2.034 -2.034 0.000) 2.876 2.644 ( -3.691 -3.691 0.000) 5.221 2.644 ( -3.769 -3.769 0.000) 5.330 3.064 ( -1.392 -1.392 0.000) 1.968 3.378 ( 1.425 1.425 0.000) 2.015 4.524 ( 2.536 2.536 0.000) 3.587 5.127 ( 0.283 0.283 0.000) 0.400 5.426 ( 3.294 3.294 0.000) 4.659 5.899 ( -2.899 -2.899 0.000) 4.100 8.275 ( 1.399 1.399 0.000) 1.978 9.129 ( -1.039 -1.039 0.000) 1.470 9.898 ( 0.001 0.001 0.000) 0.002 10.057 ( -1.849 -1.849 0.000) 2.614 ======================= Grid point 9 (6/70) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 9.646 3.236 0.000) 10.174 0.593 ( 9.164 3.170 0.000) 9.697 0.959 ( 12.246 9.318 0.000) 15.389 0.994 ( -3.649 -1.453 0.000) 3.928 1.287 ( -4.476 -4.541 0.000) 6.376 1.538 ( -1.008 2.748 0.000) 2.927 1.679 ( 2.229 1.101 0.000) 2.487 1.729 ( 5.997 3.236 0.000) 6.814 2.303 ( -4.227 -1.474 0.000) 4.477 2.512 ( -6.927 -2.406 0.000) 7.333 2.591 ( -2.588 -5.362 0.000) 5.953 3.030 ( -1.736 -1.979 0.000) 2.632 3.411 ( 1.566 1.411 0.000) 2.108 4.583 ( 2.898 2.432 0.000) 3.783 5.141 ( 0.838 -2.783 0.000) 2.906 5.502 ( 4.003 2.625 0.000) 4.787 5.828 ( -3.876 -3.534 0.000) 5.245 8.304 ( 1.328 1.736 0.000) 2.185 9.103 ( -1.301 -1.048 0.000) 1.670 9.851 ( -3.394 3.099 0.000) 4.596 10.060 ( 1.139 -4.637 0.000) 4.775 ======================= Grid point 10 (7/70) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 8.203 0.542 0.000) 8.221 0.790 ( 9.227 -5.196 0.000) 10.589 0.897 ( -5.856 -0.880 0.000) 5.922 1.010 ( -5.653 4.457 0.000) 7.199 1.290 ( 3.271 6.932 0.000) 7.665 1.511 ( -1.128 -2.521 0.000) 2.762 1.720 ( 1.360 0.930 0.000) 1.648 1.861 ( 5.436 7.991 0.000) 9.664 2.205 ( -4.258 -2.325 0.000) 4.851 2.397 ( -3.422 -2.572 0.000) 4.280 2.551 ( -1.095 -5.494 0.000) 5.602 3.003 ( -0.772 -2.404 0.000) 2.525 3.435 ( 0.639 1.420 0.000) 1.557 4.628 ( 1.213 2.355 0.000) 2.649 5.154 ( 0.359 -5.061 0.000) 5.074 5.577 ( 2.681 1.052 0.000) 2.880 5.755 ( -2.626 -3.095 0.000) 4.059 8.325 ( 0.602 1.599 0.000) 1.709 9.082 ( -0.584 -1.068 0.000) 1.217 9.796 ( -1.581 2.864 0.000) 3.272 10.079 ( 0.541 -3.989 0.000) 4.026 ======================= Grid point 16 (8/70) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( -0.156 -0.156 0.000) 0.221 0.650 ( 5.285 5.285 0.000) 7.474 0.949 ( -3.006 -3.006 0.000) 4.251 1.156 ( -5.583 -5.583 0.000) 7.895 1.222 ( 12.475 12.475 0.000) 17.642 1.635 ( 3.172 3.172 0.000) 4.486 1.711 ( 1.951 1.951 0.000) 2.759 1.792 ( 5.363 5.363 0.000) 7.585 2.260 ( -3.045 -3.045 0.000) 4.306 2.451 ( -5.061 -5.061 0.000) 7.158 2.458 ( -4.895 -4.895 0.000) 6.922 2.980 ( -2.554 -2.554 0.000) 3.613 3.444 ( 1.576 1.576 0.000) 2.229 4.640 ( 2.780 2.780 0.000) 3.932 5.076 ( -3.286 -3.286 0.000) 4.647 5.558 ( 2.547 2.547 0.000) 3.602 5.748 ( -3.834 -3.834 0.000) 5.423 8.339 ( 1.466 1.466 0.000) 2.074 9.078 ( -1.283 -1.283 0.000) 1.815 9.901 ( 0.145 0.145 0.000) 0.206 9.973 ( -1.930 -1.930 0.000) 2.730 ======================= Grid point 17 (9/70) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 0.595 -9.038 0.000) 9.057 0.764 ( 5.574 1.232 0.000) 5.708 0.871 ( -4.530 -1.582 0.000) 4.798 1.059 ( -2.843 -2.461 0.000) 3.760 1.435 ( 6.980 8.107 0.000) 10.697 1.622 ( -2.684 10.852 0.000) 11.179 1.748 ( 1.270 1.772 0.000) 2.180 1.968 ( 9.561 2.475 0.000) 9.876 2.163 ( -6.437 -1.593 0.000) 6.631 2.336 ( -3.555 -3.032 0.000) 4.672 2.412 ( -1.203 -7.333 0.000) 7.431 2.940 ( -1.117 -3.324 0.000) 3.507 3.468 ( 0.649 1.591 0.000) 1.718 4.683 ( 1.163 2.693 0.000) 2.934 5.022 ( -1.602 -7.124 0.000) 7.302 5.600 ( 1.444 1.110 0.000) 1.822 5.686 ( -1.934 -3.237 0.000) 3.771 8.360 ( 0.542 1.542 0.000) 1.635 9.057 ( -0.571 -1.220 0.000) 1.347 9.862 ( -1.685 3.181 0.000) 3.600 9.985 ( 0.901 -4.609 0.000) 4.696 ======================= Grid point 24 (10/70) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( -3.987 -3.987 0.000) 5.638 0.796 ( 1.807 1.807 0.000) 2.555 0.835 ( -1.933 -1.933 0.000) 2.733 0.999 ( -2.013 -2.013 0.000) 2.847 1.557 ( 3.241 3.241 0.000) 4.583 1.783 ( 1.249 1.249 0.000) 1.767 1.828 ( 6.070 6.070 0.000) 8.585 2.010 ( 3.824 3.824 0.000) 5.408 2.113 ( -4.127 -4.127 0.000) 5.836 2.287 ( -2.359 -2.359 0.000) 3.337 2.291 ( -2.637 -2.637 0.000) 3.729 2.886 ( -1.552 -1.552 0.000) 2.195 3.492 ( 0.656 0.656 0.000) 0.928 4.724 ( 1.127 1.127 0.000) 1.593 4.903 ( -3.507 -3.507 0.000) 4.959 5.618 ( 0.554 0.554 0.000) 0.783 5.637 ( -1.373 -1.373 0.000) 1.941 8.382 ( 0.558 0.558 0.000) 0.789 9.039 ( -0.512 -0.512 0.000) 0.724 9.908 ( 0.113 0.113 0.000) 0.160 9.916 ( -0.752 -0.752 0.000) 1.063 ======================= Grid point 49 (11/70) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.266 ( 0.000 0.000 12.842) 12.842 0.266 ( 0.000 0.000 12.842) 12.842 0.469 ( 0.000 0.000 22.831) 22.831 1.107 ( 0.000 0.000 2.254) 2.254 1.449 ( -0.000 -0.000 -3.583) 3.583 1.449 ( 0.000 0.000 -3.583) 3.583 1.626 ( -0.000 -0.000 -0.886) 0.886 1.626 ( 0.000 0.000 -0.886) 0.886 2.684 ( 0.000 0.000 -1.233) 1.233 2.709 ( -0.000 -0.000 -1.563) 1.563 2.709 ( -0.000 0.000 -1.563) 1.563 3.076 ( 0.000 0.000 -1.527) 1.527 3.390 ( 0.000 0.000 4.172) 4.172 5.118 ( 0.000 0.000 0.353) 0.353 5.142 ( 0.000 0.000 2.926) 2.926 5.142 ( 0.000 0.000 2.926) 2.926 5.903 ( 0.000 0.000 -5.514) 5.514 8.242 ( 0.000 0.000 -0.129) 0.129 9.147 ( -0.000 0.000 -0.390) 0.390 9.900 ( 0.000 0.000 0.067) 0.067 9.900 ( -0.000 0.000 0.067) 0.067 ======================= Grid point 50 (12/70) ======================= q-point: ( 0.14 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( 7.372 0.000 7.203) 10.307 0.358 ( 7.997 0.000 8.873) 11.945 0.678 ( 15.544 0.000 14.931) 21.553 1.085 ( -2.034 0.000 1.815) 2.727 1.406 ( -4.190 0.000 -3.408) 5.401 1.474 ( 2.239 0.000 -3.195) 3.901 1.630 ( 0.429 0.000 -1.015) 1.102 1.674 ( 3.131 0.000 1.266) 3.377 2.427 ( -11.760 0.000 0.671) 11.779 2.688 ( -1.842 0.000 -1.269) 2.237 2.760 ( -2.749 0.000 4.259) 5.069 3.071 ( -0.703 0.000 -0.821) 1.081 3.400 ( 1.009 0.000 3.567) 3.707 4.687 ( -11.787 0.000 11.558) 16.508 5.157 ( 1.428 0.000 2.554) 2.926 5.375 ( 5.553 0.000 -0.240) 5.558 5.876 ( -2.486 0.000 -5.680) 6.200 8.254 ( 1.073 0.000 -0.115) 1.080 9.133 ( -1.099 0.000 -0.537) 1.224 9.873 ( -2.406 0.000 0.033) 2.406 10.016 ( 5.407 0.000 -4.680) 7.150 ======================= Grid point 51 (13/70) ======================= q-point: ( 0.29 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 10.169 0.000 0.533) 10.182 0.557 ( 10.956 0.000 4.203) 11.735 0.960 ( 6.727 0.000 5.148) 8.471 1.043 ( 1.400 0.000 4.134) 4.365 1.283 ( -7.614 0.000 -2.664) 8.067 1.541 ( 4.413 0.000 -2.041) 4.862 1.641 ( 0.617 0.000 -1.353) 1.487 1.727 ( 2.294 0.000 3.992) 4.604 2.242 ( -7.100 0.000 -4.687) 8.508 2.647 ( -1.848 0.000 -0.222) 1.862 2.657 ( -6.077 0.000 7.730) 9.833 3.045 ( -1.694 0.000 -0.434) 1.749 3.428 ( 1.534 0.000 2.961) 3.335 4.592 ( -0.570 0.000 3.060) 3.113 5.192 ( 1.755 0.000 1.735) 2.468 5.469 ( 4.286 0.000 -0.064) 4.286 5.809 ( -3.811 0.000 -5.712) 6.867 8.282 ( 1.482 0.000 -0.076) 1.484 9.108 ( -1.194 0.000 -0.552) 1.315 9.813 ( -3.143 0.000 -0.051) 3.144 10.084 ( 1.886 0.000 -2.547) 3.170 ======================= Grid point 52 (14/70) ======================= q-point: ( 0.43 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 9.202 0.000 -1.776) 9.371 0.775 ( 8.892 0.000 1.034) 8.952 0.893 ( -6.653 0.000 -0.423) 6.667 1.114 ( -7.606 0.000 -1.154) 7.693 1.162 ( 3.676 0.000 5.900) 6.952 1.629 ( 2.916 0.000 -1.940) 3.503 1.652 ( 0.300 0.000 -1.641) 1.668 1.776 ( 2.196 0.000 4.529) 5.034 2.127 ( -3.626 0.000 -6.886) 7.783 2.553 ( -3.233 0.000 8.729) 9.309 2.620 ( -0.710 0.000 0.926) 1.167 3.015 ( -0.929 0.000 -1.017) 1.377 3.453 ( 0.712 0.000 2.996) 3.079 4.598 ( 0.492 0.000 -0.280) 0.566 5.220 ( 0.772 0.000 1.097) 1.342 5.547 ( 2.786 0.000 -1.655) 3.241 5.736 ( -2.730 0.000 -5.203) 5.876 8.306 ( 0.719 0.000 -0.038) 0.720 9.090 ( -0.518 0.000 -0.432) 0.675 9.762 ( -1.459 0.000 -0.125) 1.464 10.107 ( 0.532 0.000 -1.481) 1.574 ======================= Grid point 57 (15/70) ======================= q-point: ( 0.14 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 7.095 7.095 3.551) 10.644 0.483 ( 6.665 6.665 5.480) 10.903 0.798 ( 11.277 11.277 12.806) 20.453 1.062 ( -2.162 -2.162 1.205) 3.287 1.372 ( -3.694 -3.694 -1.808) 5.528 1.489 ( 1.830 1.830 -3.883) 4.666 1.646 ( 1.606 1.606 -0.231) 2.283 1.700 ( 1.882 1.882 2.311) 3.524 2.349 ( -6.073 -6.073 -1.218) 8.675 2.635 ( -3.210 -3.210 -0.803) 4.610 2.740 ( -3.026 -3.026 6.034) 7.397 3.065 ( -0.740 -0.740 0.021) 1.046 3.408 ( 0.838 0.838 2.843) 3.080 4.624 ( -3.109 -3.109 7.630) 8.807 5.151 ( 0.067 0.067 2.325) 2.327 5.428 ( 3.576 3.576 0.172) 5.060 5.842 ( -2.895 -2.895 -5.571) 6.913 8.271 ( 1.369 1.369 -0.333) 1.964 9.121 ( -1.023 -1.023 -0.597) 1.565 9.897 ( -0.092 -0.092 -0.119) 0.176 10.004 ( 0.260 0.260 -3.643) 3.662 ======================= Grid point 58 (16/70) ======================= q-point: ( 0.29 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 8.542 3.923 0.592) 9.419 0.626 ( 8.509 2.965 3.049) 9.513 0.985 ( -2.123 1.082 1.121) 2.634 1.058 ( 7.750 4.541 6.864) 11.304 1.279 ( -4.287 -2.286 -0.723) 4.912 1.515 ( 0.376 1.492 -2.082) 2.589 1.713 ( 4.889 3.796 -1.444) 6.356 1.733 ( 1.606 0.816 3.785) 4.192 2.222 ( -6.125 -1.808 -5.290) 8.293 2.577 ( -2.613 -4.481 2.056) 5.580 2.650 ( -4.819 -2.258 7.022) 8.811 3.038 ( -1.778 -0.847 0.772) 2.115 3.432 ( 1.363 0.499 1.983) 2.458 4.604 ( 0.567 1.271 1.882) 2.341 5.160 ( 0.612 -2.673 1.860) 3.314 5.498 ( 3.302 2.284 -0.433) 4.038 5.772 ( -3.741 -3.274 -5.416) 7.352 8.301 ( 1.423 1.614 -0.259) 2.167 9.097 ( -1.205 -1.013 -0.533) 1.662 9.848 ( -3.408 2.899 -0.320) 4.486 10.037 ( 1.925 -4.051 -1.942) 4.887 ======================= Grid point 59 (17/70) ======================= q-point: ( 0.43 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 5.973 -2.157 -2.244) 6.735 0.814 ( 6.570 -0.709 1.665) 6.814 0.915 ( -0.814 3.040 1.101) 3.334 1.050 ( -7.574 0.790 3.483) 8.374 1.291 ( 3.042 6.511 0.344) 7.195 1.512 ( -0.347 -2.327 0.245) 2.365 1.750 ( 0.552 1.746 2.053) 2.751 1.837 ( 5.119 5.896 -1.840) 8.022 2.109 ( -4.210 -1.493 -6.335) 7.752 2.522 ( -2.233 -2.680 8.597) 9.278 2.584 ( -1.376 -3.281 3.511) 4.998 3.006 ( -0.981 -0.992 0.432) 1.461 3.455 ( 0.663 0.310 1.867) 2.006 4.621 ( 0.642 2.063 -0.606) 2.244 5.170 ( 0.266 -4.659 1.518) 4.908 5.557 ( 2.047 0.822 -1.908) 2.916 5.704 ( -2.327 -2.724 -4.831) 6.015 8.324 ( 0.645 1.527 -0.132) 1.663 9.078 ( -0.532 -1.036 -0.402) 1.232 9.792 ( -1.590 2.669 -0.339) 3.125 10.065 ( 0.716 -3.826 -1.306) 4.106 ======================= Grid point 65 (18/70) ======================= q-point: ( 0.29 0.29 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -0.323 -0.323 2.348) 2.392 0.680 ( 6.321 6.321 2.510) 9.284 0.960 ( -2.131 -2.131 0.943) 3.158 1.184 ( -5.001 -5.001 2.587) 7.531 1.253 ( 10.010 10.010 3.082) 14.488 1.584 ( 2.676 2.676 -4.220) 5.669 1.765 ( 1.715 1.715 3.598) 4.339 1.783 ( 4.861 4.861 -0.865) 6.929 2.169 ( -3.492 -3.492 -6.615) 8.255 2.496 ( -2.966 -2.966 4.279) 5.992 2.580 ( -4.092 -4.092 9.344) 10.991 3.007 ( -1.993 -1.993 2.562) 3.809 3.449 ( 1.050 1.050 0.493) 1.564 4.640 ( 1.949 1.949 -0.036) 2.757 5.099 ( -3.082 -3.082 2.175) 4.871 5.544 ( 1.974 1.974 -1.340) 3.097 5.697 ( -3.500 -3.500 -4.822) 6.910 8.335 ( 1.526 1.526 -0.308) 2.180 9.073 ( -1.210 -1.210 -0.444) 1.768 9.895 ( 0.009 0.009 -0.595) 0.595 9.959 ( -1.645 -1.645 -1.292) 2.661 ======================= Grid point 66 (19/70) ======================= q-point: ( 0.43 0.29 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( -0.162 -5.338 1.489) 5.544 0.816 ( 5.700 1.619 4.167) 7.244 0.921 ( -1.492 -1.063 4.031) 4.428 1.074 ( -4.491 -1.888 1.617) 5.133 1.421 ( 5.230 6.646 -1.223) 8.546 1.588 ( -1.344 7.426 -2.705) 8.017 1.785 ( 0.497 2.813 2.707) 3.936 1.928 ( 7.484 2.402 -3.480) 8.596 2.079 ( -5.121 -1.410 -6.001) 8.014 2.462 ( -0.524 -2.743 9.370) 9.778 2.506 ( -2.490 -3.761 9.103) 10.159 2.971 ( -1.116 -2.250 3.016) 3.924 3.467 ( 0.567 0.862 -0.033) 1.032 4.671 ( 0.904 2.510 -1.111) 2.890 5.048 ( -1.474 -6.542 2.533) 7.169 5.575 ( 0.934 0.811 -2.475) 2.767 5.643 ( -1.564 -2.834 -4.061) 5.193 8.358 ( 0.602 1.580 -0.170) 1.699 9.054 ( -0.532 -1.183 -0.339) 1.341 9.854 ( -1.698 2.981 -0.753) 3.513 9.973 ( 0.915 -4.539 -1.084) 4.755 ======================= Grid point 73 (20/70) ======================= q-point: ( 0.43 0.43 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -2.203 -2.203 5.976) 6.739 0.863 ( 2.376 2.376 6.026) 6.900 0.899 ( -1.032 -1.032 5.493) 5.684 1.013 ( -2.549 -2.549 1.671) 3.973 1.524 ( 2.800 2.800 -3.209) 5.097 1.690 ( 1.894 1.894 -6.806) 7.314 1.873 ( 3.465 3.465 1.765) 5.209 1.965 ( 2.827 2.827 -3.440) 5.274 2.038 ( -2.982 -2.982 -5.280) 6.757 2.427 ( -0.476 -0.476 12.103) 12.121 2.445 ( -2.069 -2.069 12.686) 13.019 2.930 ( -1.285 -1.285 4.277) 4.647 3.483 ( 0.503 0.503 -0.879) 1.131 4.710 ( 1.084 1.084 -1.350) 2.043 4.940 ( -3.189 -3.189 3.494) 5.705 5.587 ( 0.323 0.323 -3.000) 3.035 5.601 ( -1.128 -1.128 -3.470) 3.819 8.381 ( 0.613 0.613 -0.051) 0.868 9.035 ( -0.497 -0.497 -0.293) 0.761 9.897 ( 0.046 0.046 -1.028) 1.030 9.905 ( -0.772 -0.772 -1.066) 1.526 ======================= Grid point 98 (21/70) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 0.000 0.000 11.444) 11.444 0.512 ( 0.000 0.000 11.444) 11.444 0.914 ( 0.000 0.000 21.165) 21.165 1.166 ( -0.000 -0.000 3.392) 3.392 1.339 ( 0.000 -0.000 -7.194) 7.194 1.339 ( -0.000 -0.000 -7.194) 7.194 1.604 ( 0.000 0.000 -1.265) 1.265 1.604 ( 0.000 0.000 -1.265) 1.265 2.646 ( 0.000 0.000 -2.544) 2.544 2.662 ( -0.000 -0.000 -3.036) 3.036 2.662 ( -0.000 -0.000 -3.036) 3.036 3.033 ( 0.000 0.000 -2.641) 2.641 3.503 ( 0.000 0.000 6.691) 6.691 5.126 ( 0.000 0.000 0.443) 0.443 5.223 ( -0.000 -0.000 4.874) 4.874 5.223 ( 0.000 0.000 4.874) 4.874 5.739 ( 0.000 0.000 -10.664) 10.664 8.239 ( 0.000 0.000 -0.235) 0.235 9.137 ( 0.000 -0.000 -0.639) 0.639 9.901 ( 0.000 0.000 0.119) 0.119 9.901 ( -0.000 0.000 0.119) 0.119 ======================= Grid point 99 (22/70) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 1.191 0.000 10.161) 10.230 0.554 ( 3.976 0.000 9.918) 10.685 1.006 ( 7.228 0.000 16.263) 17.797 1.128 ( -2.774 0.000 2.169) 3.521 1.304 ( -3.393 0.000 -6.574) 7.398 1.387 ( 4.294 0.000 -4.780) 6.425 1.603 ( -0.026 0.000 -1.605) 1.605 1.671 ( 5.445 0.000 -1.055) 5.547 2.414 ( -12.610 0.000 -1.533) 12.702 2.649 ( -0.929 0.000 -2.472) 2.641 2.786 ( 2.691 0.000 -0.940) 2.851 3.048 ( 0.842 0.000 -1.443) 1.670 3.497 ( -0.292 0.000 5.821) 5.828 4.861 ( -13.674 0.000 6.252) 15.035 5.228 ( 0.509 0.000 4.279) 4.309 5.383 ( 6.145 0.000 1.035) 6.231 5.711 ( -2.465 0.000 -10.447) 10.734 8.250 ( 1.114 0.000 -0.208) 1.133 9.122 ( -1.218 0.000 -0.580) 1.349 9.874 ( -2.496 0.000 0.061) 2.497 9.957 ( 4.195 0.000 -1.625) 4.499 ======================= Grid point 100 (23/70) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 4.445 0.000 4.952) 6.654 0.667 ( 6.831 0.000 6.311) 9.300 1.016 ( -4.988 0.000 0.836) 5.057 1.195 ( 6.949 0.000 9.277) 11.591 1.207 ( -5.851 0.000 -4.714) 7.514 1.500 ( 6.245 0.000 -1.552) 6.435 1.603 ( 0.063 0.000 -2.336) 2.337 1.779 ( 4.558 0.000 0.828) 4.633 2.173 ( -10.348 0.000 -2.065) 10.552 2.638 ( 0.005 0.000 -0.639) 0.639 2.779 ( -2.587 0.000 4.056) 4.811 3.043 ( -1.526 0.000 0.326) 1.561 3.503 ( 0.892 0.000 4.206) 4.300 4.661 ( -5.964 0.000 3.640) 6.987 5.240 ( 0.619 0.000 2.932) 2.996 5.466 ( 2.601 0.000 -0.240) 2.612 5.651 ( -3.073 0.000 -9.545) 10.028 8.279 ( 1.546 0.000 -0.136) 1.552 9.096 ( -1.127 0.000 -0.582) 1.268 9.811 ( -3.268 0.000 -0.081) 3.269 10.033 ( 2.849 0.000 -2.276) 3.646 ======================= Grid point 101 (24/70) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 5.235 0.000 -1.044) 5.339 0.808 ( 5.738 0.000 2.280) 6.174 0.902 ( -5.146 0.000 1.131) 5.269 1.083 ( -5.219 0.000 -1.843) 5.535 1.298 ( 2.752 0.000 6.931) 7.457 1.600 ( 2.577 0.000 -0.849) 2.713 1.605 ( 0.058 0.000 -2.895) 2.895 1.861 ( 3.552 0.000 3.061) 4.689 2.008 ( -5.473 0.000 -4.309) 6.966 2.646 ( 0.471 0.000 1.628) 1.695 2.722 ( -1.985 0.000 7.794) 8.043 3.003 ( -1.535 0.000 0.224) 1.552 3.523 ( 0.729 0.000 3.627) 3.699 4.593 ( -1.333 0.000 -0.044) 1.333 5.250 ( 0.271 0.000 1.839) 1.859 5.503 ( 1.030 0.000 -2.600) 2.797 5.599 ( -1.611 0.000 -7.727) 7.893 8.305 ( 0.754 0.000 -0.066) 0.757 9.079 ( -0.447 0.000 -0.521) 0.687 9.759 ( -1.520 0.000 -0.207) 1.534 10.071 ( 0.909 0.000 -1.991) 2.188 ======================= Grid point 106 (25/70) ======================= q-point: ( 0.14 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 2.348 2.348 8.864) 9.466 0.619 ( 3.742 3.742 7.449) 9.138 1.082 ( 6.429 6.429 14.049) 16.735 1.083 ( -3.361 -3.361 0.419) 4.771 1.330 ( -0.731 -0.731 -1.994) 2.246 1.380 ( 2.004 2.004 -6.413) 7.012 1.637 ( 1.821 1.821 -0.662) 2.659 1.699 ( 3.316 3.316 -1.859) 5.045 2.319 ( -8.270 -8.270 -1.841) 11.840 2.616 ( -1.445 -1.445 -0.941) 2.250 2.812 ( 0.614 0.614 1.047) 1.361 3.063 ( 0.917 0.917 -0.342) 1.341 3.488 ( -0.587 -0.587 4.965) 5.034 4.766 ( -6.951 -6.951 6.056) 11.546 5.217 ( -0.452 -0.452 4.057) 4.107 5.434 ( 3.241 3.241 0.399) 4.601 5.682 ( -2.586 -2.586 -10.088) 10.730 8.265 ( 1.261 1.261 -0.302) 1.809 9.109 ( -1.071 -1.071 -0.585) 1.624 9.894 ( -0.334 -0.334 -0.184) 0.507 9.947 ( 0.741 0.741 -1.968) 2.229 ======================= Grid point 107 (26/70) ======================= q-point: ( 0.29 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 4.845 3.722 4.083) 7.348 0.707 ( 5.753 1.564 4.781) 7.642 1.001 ( -4.108 -0.953 0.460) 4.242 1.227 ( 5.280 3.597 8.676) 10.774 1.248 ( -4.818 2.687 -2.946) 6.253 1.472 ( 4.744 -1.087 -1.209) 5.015 1.673 ( 2.412 4.819 -2.477) 5.931 1.780 ( 3.615 0.389 0.408) 3.659 2.133 ( -8.807 -3.770 -3.300) 10.132 2.612 ( 0.990 -1.437 1.990) 2.646 2.787 ( -2.682 0.226 5.435) 6.065 3.061 ( -1.279 1.409 1.513) 2.431 3.487 ( 0.587 -1.287 3.345) 3.632 4.652 ( -3.735 -0.683 2.745) 4.686 5.213 ( -0.046 -2.319 3.259) 4.000 5.484 ( 1.643 1.305 -0.994) 2.322 5.622 ( -2.910 -2.576 -9.055) 9.854 8.295 ( 1.561 1.407 -0.274) 2.119 9.085 ( -1.106 -0.976 -0.570) 1.581 9.839 ( -3.466 2.385 -0.465) 4.233 9.995 ( 2.545 -3.338 -1.970) 4.637 ======================= Grid point 108 (27/70) ======================= q-point: ( 0.43 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 2.716 0.052 0.392) 2.744 0.846 ( 5.393 1.610 1.419) 5.804 0.939 ( -0.229 3.768 1.378) 4.019 1.100 ( -7.360 1.665 0.342) 7.554 1.327 ( 2.674 2.580 3.575) 5.156 1.530 ( 1.008 -1.126 1.661) 2.245 1.729 ( 1.886 6.322 -4.205) 7.823 1.840 ( 2.467 -1.682 1.816) 3.495 1.992 ( -4.487 -1.504 -5.056) 6.925 2.648 ( 2.077 0.336 4.942) 5.371 2.725 ( -2.789 0.337 8.764) 9.203 3.026 ( -1.433 1.828 1.638) 2.842 3.504 ( 0.655 -1.691 2.772) 3.313 4.608 ( -0.878 1.378 -0.495) 1.707 5.213 ( -0.020 -3.562 2.590) 4.405 5.505 ( 0.476 0.124 -3.118) 3.157 5.577 ( -1.239 -1.966 -7.328) 7.688 8.320 ( 0.730 1.398 -0.151) 1.584 9.068 ( -0.454 -0.983 -0.495) 1.191 9.783 ( -1.624 2.174 -0.534) 2.765 10.032 ( 0.924 -3.553 -1.844) 4.108 ======================= Grid point 114 (28/70) ======================= q-point: ( 0.29 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -0.176 -0.176 4.497) 4.504 0.735 ( 7.100 7.100 2.830) 10.433 0.982 ( -0.814 -0.814 1.171) 1.642 1.250 ( -3.300 -3.300 3.587) 5.886 1.320 ( 4.362 4.362 1.033) 6.254 1.496 ( 3.060 3.060 -2.239) 4.872 1.759 ( 3.814 3.814 -1.452) 5.585 1.807 ( 1.952 1.952 -0.132) 2.764 2.036 ( -5.058 -5.058 -5.955) 9.308 2.613 ( 1.672 1.672 6.971) 7.361 2.776 ( -1.346 -1.346 9.129) 9.325 3.077 ( -0.315 -0.315 4.095) 4.119 3.466 ( -0.388 -0.388 1.353) 1.460 4.643 ( -0.122 -0.122 0.483) 0.513 5.160 ( -2.602 -2.602 3.766) 5.265 5.505 ( 0.561 0.561 -2.497) 2.620 5.565 ( -2.496 -2.496 -7.908) 8.660 8.328 ( 1.634 1.634 -0.313) 2.331 9.062 ( -1.107 -1.107 -0.517) 1.649 9.879 ( -0.342 -0.342 -0.947) 1.063 9.928 ( -1.300 -1.300 -1.686) 2.495 ======================= Grid point 115 (29/70) ======================= q-point: ( 0.43 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -0.460 -0.234 4.628) 4.657 0.896 ( 5.768 3.972 3.098) 7.658 0.988 ( 3.125 0.849 1.999) 3.806 1.129 ( -7.755 0.194 3.288) 8.425 1.387 ( 1.922 2.889 -2.147) 4.080 1.542 ( 1.026 0.712 -0.975) 1.584 1.826 ( 0.360 1.411 0.332) 1.493 1.841 ( 2.802 4.139 -4.522) 6.740 1.955 ( -2.446 -1.840 -5.874) 6.624 2.669 ( 3.326 1.882 11.042) 11.685 2.736 ( -2.499 0.646 12.204) 12.474 3.056 ( -1.062 0.611 5.103) 5.248 3.470 ( 0.340 -1.249 0.346) 1.340 4.643 ( 0.062 1.850 -1.478) 2.368 5.119 ( -1.174 -5.046 4.252) 6.703 5.505 ( -0.303 -0.063 -4.264) 4.275 5.534 ( -0.553 -1.967 -6.408) 6.726 8.354 ( 0.723 1.673 -0.162) 1.830 9.045 ( -0.469 -1.125 -0.445) 1.298 9.834 ( -1.741 2.462 -1.188) 3.241 9.944 ( 0.879 -4.434 -1.667) 4.818 ======================= Grid point 122 (30/70) ======================= q-point: ( 0.43 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( -0.076 -0.076 7.475) 7.475 0.992 ( 0.938 0.938 2.687) 2.996 1.000 ( 4.597 4.597 6.474) 9.175 1.095 ( -3.414 -3.414 6.702) 8.260 1.433 ( 1.328 1.328 -5.780) 6.078 1.527 ( -1.267 -1.267 -8.787) 8.968 1.882 ( 1.683 1.683 -0.775) 2.503 1.891 ( 1.980 1.980 -3.689) 4.631 1.927 ( -0.947 -0.947 -5.515) 5.676 2.716 ( 2.246 2.246 15.490) 15.812 2.743 ( -0.251 -0.251 15.758) 15.762 3.050 ( -0.642 -0.642 7.277) 7.334 3.458 ( -0.067 -0.067 -1.556) 1.558 4.672 ( 0.800 0.800 -2.319) 2.580 5.036 ( -2.385 -2.385 5.762) 6.677 5.503 ( -0.297 -0.297 -5.119) 5.137 5.505 ( -0.573 -0.573 -5.803) 5.859 8.380 ( 0.737 0.737 -0.002) 1.042 9.028 ( -0.473 -0.473 -0.412) 0.786 9.869 ( -0.126 -0.126 -1.632) 1.642 9.877 ( -0.838 -0.838 -1.687) 2.062 ======================= Grid point 147 (31/70) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( -0.000 0.000 9.530) 9.530 0.725 ( -0.000 0.000 9.530) 9.530 1.167 ( 0.000 0.000 -9.641) 9.641 1.167 ( -0.000 -0.000 -9.641) 9.641 1.234 ( 0.000 -0.000 3.156) 3.156 1.317 ( 0.000 0.000 18.696) 18.696 1.574 ( -0.000 0.000 -1.727) 1.727 1.574 ( 0.000 0.000 -1.727) 1.727 2.580 ( 0.000 0.000 -3.971) 3.971 2.590 ( 0.000 0.000 -4.023) 4.023 2.590 ( 0.000 0.000 -4.023) 4.023 2.974 ( 0.000 0.000 -3.044) 3.044 3.644 ( 0.000 0.000 6.970) 6.970 5.133 ( 0.000 0.000 0.225) 0.225 5.328 ( -0.000 0.000 5.323) 5.323 5.328 ( -0.000 0.000 5.323) 5.323 5.483 ( 0.000 0.000 -14.259) 14.259 8.233 ( 0.000 0.000 -0.288) 0.288 9.123 ( 0.000 0.000 -0.683) 0.683 9.904 ( 0.000 0.000 0.141) 0.141 9.904 ( 0.000 0.000 0.141) 0.141 ======================= Grid point 148 (32/70) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -0.584 0.000 9.244) 9.262 0.744 ( 1.892 0.000 8.772) 8.974 1.099 ( -4.434 0.000 -4.342) 6.206 1.148 ( -1.736 0.000 -8.577) 8.751 1.284 ( 2.824 0.000 3.001) 4.121 1.384 ( 6.010 0.000 11.654) 13.112 1.566 ( -0.671 0.000 -2.051) 2.158 1.642 ( 5.839 0.000 -1.692) 6.080 2.372 ( -11.098 0.000 -2.494) 11.375 2.593 ( 0.591 0.000 -3.019) 3.077 2.744 ( 6.061 0.000 -2.866) 6.704 3.013 ( 3.012 0.000 -1.962) 3.595 3.622 ( -1.858 0.000 6.269) 6.538 4.962 ( -11.803 0.000 4.033) 12.473 5.321 ( -0.648 0.000 4.702) 4.746 5.413 ( 4.249 0.000 1.733) 4.589 5.467 ( -1.358 0.000 -13.191) 13.261 8.246 ( 1.175 0.000 -0.253) 1.202 9.110 ( -1.125 0.000 -0.575) 1.263 9.876 ( -2.615 0.000 0.076) 2.616 9.936 ( 2.722 0.000 -0.636) 2.795 ======================= Grid point 149 (33/70) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( -0.348 0.000 7.339) 7.347 0.799 ( 3.323 0.000 6.498) 7.298 1.006 ( -4.455 0.000 -1.594) 4.732 1.100 ( -2.831 0.000 -5.677) 6.344 1.350 ( 3.688 0.000 4.387) 5.731 1.516 ( 5.980 0.000 4.354) 7.398 1.551 ( -0.740 0.000 -2.818) 2.914 1.770 ( 5.868 0.000 -1.229) 5.995 2.150 ( -10.138 0.000 -0.549) 10.152 2.625 ( 2.629 0.000 -0.534) 2.683 2.834 ( 2.862 0.000 1.868) 3.418 3.055 ( 0.323 0.000 0.786) 0.850 3.589 ( -0.879 0.000 4.219) 4.309 4.739 ( -9.185 0.000 4.112) 10.063 5.304 ( -0.874 0.000 3.251) 3.367 5.440 ( -0.946 0.000 -10.272) 10.316 5.462 ( 0.722 0.000 -0.756) 1.046 8.276 ( 1.638 0.000 -0.164) 1.647 9.085 ( -1.089 0.000 -0.484) 1.191 9.810 ( -3.434 0.000 -0.081) 3.435 9.994 ( 2.560 0.000 -1.562) 2.999 ======================= Grid point 150 (34/70) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 0.435 0.000 3.463) 3.490 0.865 ( 2.475 0.000 3.262) 4.095 0.931 ( -2.415 0.000 1.540) 2.864 1.043 ( -2.170 0.000 -2.035) 2.975 1.419 ( 2.398 0.000 4.476) 5.078 1.540 ( -0.293 0.000 -3.463) 3.476 1.601 ( 2.101 0.000 1.203) 2.421 1.862 ( 3.016 0.000 -2.190) 3.727 1.984 ( -5.359 0.000 1.189) 5.489 2.684 ( 2.323 0.000 2.120) 3.145 2.869 ( 0.810 0.000 7.000) 7.047 3.030 ( -1.760 0.000 2.377) 2.958 3.588 ( 0.334 0.000 2.628) 2.649 4.608 ( -3.316 0.000 1.862) 3.803 5.290 ( -0.416 0.000 2.022) 2.065 5.436 ( 0.517 0.000 -6.281) 6.302 5.456 ( -0.965 0.000 -3.772) 3.894 8.303 ( 0.803 0.000 -0.078) 0.807 9.070 ( -0.416 0.000 -0.457) 0.618 9.754 ( -1.601 0.000 -0.222) 1.617 10.031 ( 0.948 0.000 -1.863) 2.091 ======================= Grid point 155 (35/70) ======================= q-point: ( 0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -0.000 -0.000 9.319) 9.319 0.768 ( 1.478 1.478 7.083) 7.385 1.059 ( -2.809 -2.809 -2.866) 4.899 1.164 ( 0.508 0.508 -8.162) 8.193 1.309 ( 1.559 1.559 0.106) 2.207 1.418 ( 3.961 3.961 12.289) 13.505 1.618 ( 2.097 2.097 -1.253) 3.219 1.647 ( 2.855 2.855 -2.765) 4.894 2.274 ( -8.305 -8.305 -2.626) 12.035 2.603 ( 1.551 1.551 -0.229) 2.206 2.797 ( 3.759 3.759 -2.081) 5.709 3.050 ( 2.937 2.937 -0.946) 4.260 3.599 ( -1.996 -1.996 5.690) 6.352 4.873 ( -7.441 -7.441 4.654) 11.506 5.306 ( -1.049 -1.049 4.416) 4.658 5.442 ( 1.788 1.788 0.448) 2.569 5.451 ( -1.367 -1.367 -12.150) 12.303 8.259 ( 1.227 1.227 -0.260) 1.754 9.098 ( -1.033 -1.033 -0.517) 1.549 9.890 ( -0.640 -0.640 -0.181) 0.922 9.919 ( 0.201 0.201 -0.935) 0.977 ======================= Grid point 156 (36/70) ======================= q-point: ( 0.29 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 0.696 1.946 6.744) 7.053 0.809 ( 2.836 0.107 5.064) 5.805 1.003 ( -2.520 -0.022 -0.225) 2.531 1.144 ( -2.734 3.559 -7.005) 8.320 1.348 ( 2.717 -0.576 2.487) 3.728 1.523 ( 5.004 1.229 6.352) 8.180 1.615 ( -0.370 5.439 -3.100) 6.271 1.761 ( 5.713 -0.726 -1.591) 5.975 2.084 ( -9.376 -5.870 -1.842) 11.214 2.663 ( 4.156 3.629 3.018) 6.289 2.863 ( 2.412 2.572 2.340) 4.232 3.095 ( 0.617 3.393 1.653) 3.824 3.562 ( -1.082 -2.472 3.898) 4.740 4.715 ( -6.992 -2.098 3.599) 8.139 5.285 ( -1.008 -1.811 3.477) 4.048 5.424 ( -0.933 -1.351 -9.667) 9.805 5.461 ( -0.120 -0.262 -1.471) 1.499 8.290 ( 1.666 1.301 -0.204) 2.124 9.075 ( -1.062 -0.946 -0.460) 1.494 9.830 ( -3.579 1.764 -0.443) 4.014 9.960 ( 2.286 -3.081 -1.485) 4.114 ======================= Grid point 157 (37/70) ======================= q-point: ( 0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 0.583 2.349 4.078) 4.742 0.873 ( 2.483 1.029 1.404) 3.032 0.970 ( -0.237 2.765 1.607) 3.207 1.069 ( -3.684 2.472 -2.739) 5.214 1.408 ( 2.316 -1.160 3.385) 4.262 1.577 ( 0.424 2.725 2.336) 3.614 1.629 ( 1.317 2.745 -4.540) 5.466 1.850 ( 3.010 -1.244 -1.356) 3.528 1.925 ( -5.449 -4.522 -1.038) 7.157 2.751 ( 3.418 5.857 5.113) 8.493 2.892 ( 0.451 2.280 7.715) 8.057 3.074 ( -1.630 3.940 3.094) 5.269 3.559 ( 0.325 -2.762 2.481) 3.727 4.612 ( -2.721 0.361 1.205) 2.998 5.269 ( -0.423 -2.106 2.863) 3.579 5.421 ( 0.625 -1.316 -6.765) 6.920 5.443 ( -1.290 -1.062 -3.790) 4.142 8.318 ( 0.807 1.331 -0.106) 1.560 9.059 ( -0.420 -0.944 -0.434) 1.121 9.772 ( -1.682 1.578 -0.546) 2.370 9.994 ( 0.893 -3.385 -1.791) 3.932 ======================= Grid point 163 (38/70) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 4.684 4.684 3.392) 7.442 0.799 ( 0.229 0.229 5.100) 5.110 1.005 ( 0.138 0.138 1.100) 1.117 1.214 ( 1.648 1.648 -9.114) 9.407 1.315 ( -1.383 -1.383 2.549) 3.213 1.560 ( 1.434 1.434 5.370) 5.740 1.729 ( 2.949 2.949 -1.464) 4.420 1.757 ( 2.290 2.290 -3.768) 4.968 1.946 ( -6.599 -6.599 -3.070) 9.824 2.767 ( 6.193 6.193 8.045) 11.893 2.923 ( 2.916 2.916 5.263) 6.687 3.161 ( 2.156 2.156 4.032) 5.055 3.507 ( -2.273 -2.273 2.588) 4.127 4.664 ( -2.634 -2.634 1.707) 4.097 5.241 ( -2.105 -2.105 3.775) 4.807 5.398 ( -0.932 -0.932 -7.903) 8.012 5.446 ( -1.161 -1.161 -3.177) 3.576 8.323 ( 1.732 1.732 -0.182) 2.457 9.053 ( -1.059 -1.059 -0.425) 1.556 9.859 ( -0.775 -0.775 -0.970) 1.463 9.895 ( -1.290 -1.290 -1.520) 2.374 ======================= Grid point 164 (39/70) ======================= q-point: ( 0.43 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -0.201 2.459 5.376) 5.915 0.926 ( 5.591 4.661 -0.280) 7.285 1.013 ( 1.241 1.443 1.074) 2.185 1.142 ( -6.160 4.592 -3.156) 8.307 1.363 ( 3.561 -3.590 0.503) 5.082 1.553 ( -1.712 -5.737 0.736) 6.032 1.731 ( -0.467 6.045 -4.278) 7.420 1.825 ( 1.308 -0.225 -1.246) 1.820 1.860 ( -1.063 -1.747 -3.264) 3.851 2.891 ( 5.058 7.137 10.479) 13.650 2.962 ( 0.304 4.322 9.690) 10.615 3.164 ( -1.119 4.087 5.365) 6.836 3.486 ( -0.036 -3.908 1.332) 4.129 4.620 ( -1.310 0.311 -0.590) 1.470 5.210 ( -0.784 -3.214 4.515) 5.597 5.393 ( 0.525 -1.172 -6.549) 6.674 5.417 ( -1.535 -1.448 -4.850) 5.289 8.352 ( 0.829 1.788 -0.067) 1.972 9.037 ( -0.439 -1.093 -0.400) 1.244 9.809 ( -1.802 1.819 -1.207) 2.831 9.910 ( 0.740 -4.385 -1.701) 4.761 ======================= Grid point 171 (40/70) ======================= q-point: ( 0.43 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 0.651 0.651 6.062) 6.132 1.030 ( 0.626 0.626 1.447) 1.697 1.065 ( 7.800 7.800 -1.737) 11.166 1.233 ( -1.765 -1.765 6.010) 6.507 1.272 ( 0.811 0.811 -9.674) 9.742 1.402 ( -7.557 -7.557 -2.526) 10.981 1.824 ( 1.364 1.364 -2.702) 3.320 1.828 ( 1.006 1.006 -3.903) 4.155 1.846 ( 0.225 0.225 -2.572) 2.592 3.016 ( 4.471 4.471 13.598) 14.996 3.041 ( 2.240 2.240 12.905) 13.289 3.209 ( 0.150 0.150 8.039) 8.042 3.426 ( -1.422 -1.422 -1.396) 2.448 4.622 ( -0.063 -0.063 -2.505) 2.507 5.160 ( -1.378 -1.378 6.147) 6.449 5.379 ( -0.138 -0.138 -6.364) 6.367 5.389 ( -1.089 -1.089 -5.888) 6.086 8.381 ( 0.859 0.859 0.068) 1.216 9.020 ( -0.462 -0.462 -0.385) 0.759 9.835 ( -0.335 -0.335 -1.665) 1.732 9.841 ( -0.926 -0.926 -1.727) 2.167 ======================= Grid point 196 (41/70) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 0.000 0.000 5.651) 5.651 0.890 ( 0.000 0.000 5.651) 5.651 0.969 ( 0.000 0.000 -8.413) 8.413 0.969 ( -0.000 -0.000 -8.413) 8.413 1.287 ( -0.000 -0.000 2.024) 2.024 1.534 ( 0.000 0.000 -2.143) 2.143 1.534 ( -0.000 -0.000 -2.143) 2.143 1.665 ( 0.000 0.000 15.755) 15.755 2.485 ( 0.000 0.000 -5.566) 5.566 2.507 ( 0.000 0.000 -3.944) 3.944 2.507 ( 0.000 0.000 -3.944) 3.944 2.916 ( 0.000 0.000 -2.631) 2.631 3.772 ( 0.000 0.000 5.450) 5.450 5.135 ( -0.000 -0.000 -0.074) 0.074 5.187 ( 0.000 0.000 -14.275) 14.275 5.428 ( 0.000 0.000 4.349) 4.349 5.428 ( 0.000 -0.000 4.349) 4.349 8.227 ( 0.000 0.000 -0.264) 0.264 9.110 ( 0.000 0.000 -0.548) 0.548 9.907 ( 0.000 0.000 0.125) 0.125 9.907 ( 0.000 0.000 0.125) 0.125 ======================= Grid point 197 (42/70) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -1.084 0.000 5.449) 5.556 0.901 ( 0.957 0.000 6.178) 6.251 0.971 ( 0.041 0.000 -5.896) 5.896 0.973 ( 0.444 0.000 -7.913) 7.925 1.310 ( 2.341 0.000 1.115) 2.593 1.521 ( -1.155 0.000 -2.321) 2.593 1.582 ( 3.573 0.000 -0.411) 3.597 1.685 ( 2.336 0.000 11.852) 12.080 2.314 ( -8.889 0.000 -3.292) 9.479 2.534 ( 2.748 0.000 -2.641) 3.812 2.681 ( 9.252 0.000 -3.169) 9.780 2.972 ( 4.799 0.000 -2.019) 5.207 3.739 ( -3.011 0.000 5.066) 5.893 5.028 ( -8.957 0.000 2.389) 9.270 5.196 ( 1.018 0.000 -12.717) 12.758 5.409 ( -1.707 0.000 3.858) 4.219 5.455 ( 1.437 0.000 2.080) 2.528 8.241 ( 1.242 0.000 -0.231) 1.263 9.099 ( -0.992 0.000 -0.472) 1.099 9.877 ( -2.730 0.000 0.071) 2.731 9.927 ( 1.788 0.000 -0.314) 1.815 ======================= Grid point 198 (43/70) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( -1.989 0.000 5.581) 5.925 0.921 ( 0.866 0.000 5.441) 5.509 0.967 ( -0.364 0.000 -1.422) 1.468 0.987 ( 0.922 0.000 -5.226) 5.307 1.380 ( 4.171 0.000 -0.141) 4.173 1.493 ( -1.417 0.000 -2.766) 3.108 1.634 ( 1.452 0.000 4.281) 4.521 1.764 ( 4.491 0.000 2.396) 5.090 2.137 ( -8.207 0.000 -1.118) 8.283 2.620 ( 5.482 0.000 0.086) 5.483 2.869 ( 8.718 0.000 1.805) 8.903 3.069 ( 3.531 0.000 0.429) 3.557 3.668 ( -3.307 0.000 3.440) 4.772 4.827 ( -9.649 0.000 4.481) 10.638 5.233 ( 2.714 0.000 -9.435) 9.818 5.366 ( -2.296 0.000 2.684) 3.532 5.457 ( -1.375 0.000 -0.148) 1.383 8.273 ( 1.737 0.000 -0.148) 1.744 9.077 ( -1.047 0.000 -0.396) 1.119 9.808 ( -3.593 0.000 -0.060) 3.594 9.968 ( 1.930 0.000 -1.059) 2.201 ======================= Grid point 199 (44/70) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -1.090 0.000 5.966) 6.065 0.933 ( 0.255 0.000 3.188) 3.198 0.960 ( -0.219 0.000 1.322) 1.340 1.004 ( 0.534 0.000 -1.716) 1.797 1.458 ( 2.694 0.000 -0.605) 2.761 1.471 ( -0.625 0.000 -3.186) 3.247 1.651 ( 0.286 0.000 3.257) 3.269 1.833 ( 1.895 0.000 -0.005) 1.895 2.003 ( -4.079 0.000 0.181) 4.083 2.729 ( 3.940 0.000 2.240) 4.533 3.008 ( 4.002 0.000 6.582) 7.703 3.093 ( -0.563 0.000 3.610) 3.654 3.625 ( -0.794 0.000 1.075) 1.336 4.675 ( -4.308 0.000 4.640) 6.331 5.301 ( 3.490 0.000 -6.145) 7.067 5.328 ( -1.094 0.000 1.656) 1.985 5.406 ( -3.102 0.000 -1.971) 3.675 8.302 ( 0.854 0.000 -0.070) 0.857 9.061 ( -0.414 0.000 -0.390) 0.569 9.750 ( -1.681 0.000 -0.178) 1.690 9.997 ( 0.777 0.000 -1.480) 1.672 ======================= Grid point 204 (45/70) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -0.644 -0.644 7.604) 7.658 0.889 ( -0.067 -0.067 3.805) 3.806 0.972 ( 0.642 0.642 -9.695) 9.738 0.991 ( 0.873 0.873 -2.380) 2.681 1.321 ( 1.231 1.231 0.634) 1.853 1.561 ( 1.013 1.013 -1.926) 2.400 1.588 ( 2.462 2.462 -1.594) 3.829 1.696 ( 1.401 1.401 10.663) 10.845 2.215 ( -7.599 -7.599 -3.171) 11.205 2.609 ( 5.342 5.342 0.842) 7.602 2.742 ( 5.979 5.979 -3.069) 8.996 3.026 ( 4.666 4.666 -1.361) 6.738 3.707 ( -2.957 -2.957 4.740) 6.321 4.956 ( -6.557 -6.557 3.589) 9.943 5.194 ( 0.333 0.333 -11.622) 11.632 5.406 ( -1.024 -1.024 4.087) 4.336 5.451 ( -0.270 -0.270 0.328) 0.503 8.254 ( 1.259 1.259 -0.210) 1.792 9.088 ( -0.949 -0.949 -0.421) 1.407 9.887 ( -0.917 -0.917 -0.131) 1.304 9.905 ( -0.318 -0.318 -0.508) 0.678 ======================= Grid point 205 (46/70) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -1.329 0.653 6.232) 6.405 0.897 ( 0.270 -1.122 2.811) 3.039 0.988 ( 0.727 1.483 -4.278) 4.586 1.006 ( 0.640 1.316 -1.992) 2.472 1.365 ( 3.019 -1.151 -0.227) 3.239 1.546 ( -1.340 3.807 -3.297) 5.212 1.645 ( 1.545 1.430 2.884) 3.571 1.759 ( 4.215 -0.433 3.037) 5.213 2.050 ( -7.983 -7.126 -1.699) 10.835 2.727 ( 6.210 8.990 3.053) 11.345 2.899 ( 8.340 3.019 1.689) 9.029 3.122 ( 3.609 4.773 0.941) 6.057 3.637 ( -3.231 -2.911 3.330) 5.477 4.795 ( -8.203 -3.016 4.187) 9.692 5.220 ( 2.280 -0.924 -8.528) 8.875 5.367 ( -2.297 -0.092 2.812) 3.632 5.434 ( -1.701 -2.140 -1.073) 2.936 8.287 ( 1.759 1.298 -0.140) 2.190 9.066 ( -1.031 -0.904 -0.368) 1.420 9.822 ( -3.703 1.220 -0.330) 3.913 9.935 ( 1.734 -3.035 -1.043) 3.648 ======================= Grid point 206 (47/70) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( -0.541 2.182 5.577) 6.013 0.898 ( -0.094 -1.421 0.723) 1.598 1.001 ( 0.490 1.934 1.164) 2.310 1.014 ( 0.034 1.085 -1.970) 2.249 1.435 ( 3.161 -2.030 -0.906) 3.864 1.516 ( -1.444 3.032 -4.346) 5.493 1.658 ( 0.043 1.024 3.344) 3.498 1.827 ( 1.891 -0.617 -0.023) 1.989 1.919 ( -3.904 -6.590 -0.287) 7.665 2.845 ( 4.207 9.912 4.001) 11.487 3.037 ( 4.057 2.867 6.567) 8.235 3.146 ( -0.753 4.803 3.800) 6.171 3.598 ( -0.602 -2.690 1.290) 3.044 4.662 ( -3.881 -1.240 3.660) 5.477 5.281 ( 3.145 -1.793 -5.473) 6.562 5.329 ( -1.135 -0.078 1.550) 1.923 5.382 ( -2.917 -2.215 -2.397) 4.377 8.316 ( 0.865 1.334 -0.063) 1.591 9.051 ( -0.416 -0.904 -0.365) 1.060 9.762 ( -1.743 1.065 -0.418) 2.085 9.961 ( 0.716 -3.290 -1.432) 3.659 ======================= Grid point 212 (48/70) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 0.278 0.278 2.098) 2.135 0.895 ( 0.462 0.462 4.107) 4.158 1.026 ( 0.814 0.814 1.008) 1.530 1.026 ( 1.756 1.756 -8.004) 8.381 1.345 ( -0.247 -0.247 0.457) 0.575 1.576 ( -1.260 -1.260 -3.939) 4.324 1.706 ( 2.868 2.868 -0.690) 4.115 1.759 ( 1.348 1.348 4.169) 4.585 1.897 ( -6.764 -6.764 -1.868) 9.747 2.927 ( 9.223 9.223 7.633) 15.113 2.994 ( 6.299 6.299 2.093) 9.151 3.230 ( 4.639 4.639 2.571) 7.046 3.563 ( -3.689 -3.689 2.701) 5.874 4.711 ( -4.858 -4.858 2.807) 7.422 5.213 ( 0.587 0.587 -6.304) 6.359 5.352 ( -1.508 -1.508 3.213) 3.857 5.381 ( -2.762 -2.762 -3.226) 5.066 8.321 ( 1.820 1.820 -0.089) 2.575 9.045 ( -1.034 -1.034 -0.333) 1.500 9.841 ( -1.157 -1.157 -0.740) 1.795 9.868 ( -1.450 -1.450 -1.148) 2.350 ======================= Grid point 213 (49/70) ======================= q-point: ( 0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 1.262 1.734 -0.673) 2.247 0.898 ( -0.340 1.439 1.555) 2.146 1.036 ( 0.441 1.553 0.470) 1.681 1.046 ( -0.110 2.247 -4.071) 4.651 1.376 ( 3.104 -3.546 -0.065) 4.713 1.510 ( -4.388 -4.601 -4.312) 7.682 1.717 ( -0.432 4.320 1.945) 4.757 1.805 ( -0.463 -2.862 -0.641) 2.969 1.813 ( 0.534 -1.118 -1.063) 1.633 3.073 ( 4.941 11.104 6.921) 13.986 3.122 ( 4.211 5.267 6.490) 9.359 3.265 ( -1.141 6.141 4.513) 7.706 3.519 ( -0.372 -4.812 1.752) 5.134 4.624 ( -2.743 -2.384 0.991) 3.767 5.245 ( 2.077 -1.241 -4.050) 4.718 5.318 ( -1.179 -1.073 1.055) 1.912 5.326 ( -2.457 -2.904 -2.944) 4.810 8.351 ( 0.900 1.886 -0.012) 2.089 9.029 ( -0.433 -1.065 -0.323) 1.194 9.787 ( -1.851 1.249 -0.917) 2.414 9.878 ( 0.559 -4.336 -1.347) 4.575 ======================= Grid point 220 (50/70) ======================= q-point: ( 0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 0.574 0.574 3.940) 4.023 0.924 ( 2.130 2.130 -10.393) 10.821 1.055 ( 0.469 0.469 1.017) 1.214 1.100 ( 1.797 1.797 -7.060) 7.504 1.318 ( -0.665 -0.665 2.257) 2.445 1.384 ( -5.970 -5.970 -0.561) 8.462 1.769 ( -0.048 -0.048 -2.888) 2.889 1.794 ( 1.192 1.192 -0.198) 1.697 1.804 ( 0.216 0.216 -0.380) 0.487 3.235 ( 5.123 5.123 5.729) 9.237 3.251 ( 5.345 5.345 9.534) 12.167 3.358 ( 1.167 1.167 6.331) 6.543 3.419 ( -3.484 -3.484 1.276) 5.090 4.577 ( -1.649 -1.649 -1.837) 2.968 5.242 ( 0.831 0.831 -2.896) 3.125 5.275 ( -1.741 -1.741 -5.206) 5.759 5.291 ( -1.372 -1.372 2.518) 3.178 8.383 ( 0.940 0.940 0.070) 1.330 9.013 ( -0.455 -0.455 -0.301) 0.710 9.805 ( -0.518 -0.518 -1.265) 1.461 9.810 ( -0.984 -0.984 -1.327) 1.923 ======================= Grid point 245 (51/70) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 0.000 0.000 -7.072) 7.072 0.777 ( 0.000 0.000 -7.072) 7.072 1.021 ( 0.000 -0.000 4.306) 4.306 1.021 ( 0.000 0.000 4.306) 4.306 1.315 ( -0.000 -0.000 0.799) 0.799 1.492 ( 0.000 0.000 -1.822) 1.822 1.492 ( 0.000 0.000 -1.822) 1.822 1.952 ( 0.000 0.000 12.679) 12.679 2.354 ( 0.000 0.000 -7.460) 7.460 2.440 ( 0.000 0.000 -2.481) 2.481 2.440 ( 0.000 0.000 -2.481) 2.481 2.873 ( 0.000 0.000 -1.517) 1.517 3.857 ( -0.000 -0.000 2.919) 2.919 4.942 ( -0.000 -0.000 -9.167) 9.167 5.132 ( 0.000 0.000 -0.166) 0.166 5.497 ( 0.000 0.000 2.403) 2.403 5.497 ( -0.000 -0.000 2.403) 2.403 8.223 ( 0.000 0.000 -0.159) 0.159 9.102 ( 0.000 0.000 -0.299) 0.299 9.909 ( 0.000 0.000 0.073) 0.073 9.909 ( 0.000 0.000 0.073) 0.073 ======================= Grid point 246 (52/70) ======================= q-point: ( 0.14 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 3.012 0.000 -5.334) 6.126 0.817 ( 3.539 0.000 -5.756) 6.757 1.018 ( -0.325 0.000 4.304) 4.316 1.019 ( -0.183 0.000 4.106) 4.110 1.324 ( 1.098 0.000 0.201) 1.117 1.477 ( -1.348 0.000 -1.862) 2.299 1.550 ( 4.892 0.000 -1.555) 5.133 1.924 ( -2.270 0.000 10.690) 10.928 2.234 ( -6.865 0.000 -4.851) 8.406 2.491 ( 4.872 0.000 -1.515) 5.102 2.626 ( 12.732 0.000 -2.089) 12.903 2.937 ( 5.752 0.000 -1.308) 5.899 3.819 ( -3.595 0.000 2.779) 4.544 4.970 ( 2.386 0.000 -7.793) 8.150 5.072 ( -5.115 0.000 0.885) 5.191 5.471 ( -2.430 0.000 2.135) 3.235 5.492 ( -0.755 0.000 1.408) 1.598 8.237 ( 1.294 0.000 -0.138) 1.302 9.091 ( -0.916 0.000 -0.268) 0.955 9.878 ( -2.811 0.000 0.043) 2.811 9.923 ( 1.224 0.000 -0.148) 1.233 ======================= Grid point 247 (53/70) ======================= q-point: ( 0.29 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 2.852 0.000 -1.236) 3.108 0.899 ( 3.941 0.000 -3.252) 5.109 1.006 ( -0.858 0.000 3.911) 4.004 1.013 ( -0.452 0.000 3.363) 3.393 1.364 ( 2.657 0.000 -1.211) 2.919 1.444 ( -1.692 0.000 -1.944) 2.577 1.654 ( 4.500 0.000 -0.446) 4.522 1.879 ( -1.784 0.000 6.984) 7.208 2.095 ( -6.519 0.000 -3.156) 7.242 2.626 ( 7.804 0.000 0.390) 7.813 2.905 ( 13.548 0.000 1.605) 13.643 3.072 ( 6.436 0.000 -0.002) 6.436 3.723 ( -5.290 0.000 1.962) 5.642 4.911 ( -7.472 0.000 3.622) 8.304 5.074 ( 5.224 0.000 -6.072) 8.010 5.409 ( -3.291 0.000 1.489) 3.612 5.455 ( -3.010 0.000 -0.076) 3.011 8.271 ( 1.813 0.000 -0.088) 1.816 9.070 ( -1.030 0.000 -0.241) 1.058 9.807 ( -3.707 0.000 -0.031) 3.707 9.951 ( 1.408 0.000 -0.570) 1.519 ======================= Grid point 248 (54/70) ======================= q-point: ( 0.43 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 1.213 0.000 3.863) 4.049 0.965 ( 2.401 0.000 -0.626) 2.481 0.988 ( -0.691 0.000 1.723) 1.856 0.999 ( -1.038 0.000 1.637) 1.938 1.416 ( 1.826 0.000 -2.791) 3.336 1.417 ( -0.767 0.000 -2.001) 2.143 1.710 ( 0.972 0.000 2.268) 2.468 1.862 ( -0.022 0.000 2.320) 2.320 1.989 ( -3.136 0.000 -1.326) 3.405 2.769 ( 4.730 0.000 1.516) 4.967 3.123 ( 6.299 0.000 4.407) 7.687 3.162 ( 1.937 0.000 2.825) 3.425 3.635 ( -2.591 0.000 -0.008) 2.591 4.781 ( -3.993 0.000 5.198) 6.555 5.193 ( 5.295 0.000 -4.508) 6.954 5.354 ( -1.581 0.000 0.913) 1.826 5.374 ( -4.218 0.000 -1.148) 4.371 8.301 ( 0.893 0.000 -0.041) 0.894 9.054 ( -0.424 0.000 -0.250) 0.492 9.747 ( -1.737 0.000 -0.097) 1.739 9.973 ( 0.591 0.000 -0.848) 1.034 ======================= Grid point 253 (55/70) ======================= q-point: ( 0.14 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 0.940 0.940 -6.520) 6.655 0.873 ( 3.104 3.104 -2.720) 5.165 1.007 ( -0.705 -0.705 4.531) 4.640 1.027 ( 0.331 0.331 3.351) 3.383 1.325 ( 0.437 0.437 -0.225) 0.657 1.511 ( 0.565 0.565 -2.214) 2.354 1.560 ( 2.990 2.990 -1.108) 4.371 1.899 ( -2.064 -2.064 8.663) 9.141 2.146 ( -6.334 -6.334 -3.712) 9.697 2.632 ( 8.831 8.831 1.155) 12.542 2.685 ( 7.788 7.788 -2.322) 11.256 2.999 ( 5.593 5.593 -1.135) 7.990 3.782 ( -3.480 -3.480 2.640) 5.584 4.997 ( 2.405 2.405 -7.275) 8.031 5.014 ( -5.157 -5.157 2.055) 7.578 5.455 ( -2.207 -2.207 0.148) 3.124 5.474 ( -1.102 -1.102 2.480) 2.929 8.251 ( 1.301 1.301 -0.121) 1.844 9.081 ( -0.894 -0.894 -0.245) 1.288 9.885 ( -1.105 -1.105 -0.066) 1.563 9.897 ( -0.666 -0.666 -0.250) 0.975 ======================= Grid point 254 (56/70) ======================= q-point: ( 0.29 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 2.642 -1.889 -4.603) 5.634 0.928 ( 2.029 1.583 0.501) 2.622 0.989 ( -0.929 -0.857 3.481) 3.703 1.032 ( 0.151 1.013 2.305) 2.522 1.348 ( 1.812 -0.901 -1.136) 2.320 1.486 ( -1.920 2.581 -2.396) 4.011 1.654 ( 4.530 0.571 -0.338) 4.579 1.859 ( -1.473 -1.734 5.106) 5.590 2.012 ( -6.384 -6.343 -2.052) 9.231 2.774 ( 7.095 12.181 1.407) 14.167 2.939 ( 13.281 3.364 2.099) 13.860 3.131 ( 6.283 5.350 0.024) 8.252 3.690 ( -4.988 -3.120 1.891) 6.180 4.875 ( -7.483 -3.652 3.387) 8.989 5.075 ( 4.822 0.436 -5.467) 7.303 5.390 ( -3.597 -2.171 -0.550) 4.237 5.440 ( -2.559 -1.094 1.517) 3.169 8.285 ( 1.829 1.325 -0.075) 2.260 9.060 ( -1.019 -0.867 -0.224) 1.357 9.817 ( -3.789 0.857 -0.174) 3.888 9.919 ( 1.273 -3.026 -0.563) 3.330 ======================= Grid point 255 (57/70) ======================= q-point: ( 0.43 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 1.827 -3.829 -0.903) 4.338 0.940 ( -0.705 0.241 4.149) 4.216 0.984 ( 0.379 -0.062 -0.517) 0.644 1.033 ( -0.002 1.641 1.364) 2.134 1.394 ( 2.340 -1.437 -2.343) 3.610 1.445 ( -2.004 1.203 -2.674) 3.551 1.714 ( 1.167 0.742 2.001) 2.432 1.849 ( 0.472 -1.344 1.764) 2.267 1.906 ( -3.422 -6.216 -0.944) 7.158 2.907 ( 4.670 11.724 2.123) 12.797 3.148 ( 5.702 2.466 4.097) 7.442 3.216 ( 1.704 4.972 2.835) 5.972 3.611 ( -2.038 -2.227 0.199) 3.025 4.747 ( -3.932 -3.270 4.149) 6.586 5.177 ( 4.239 -1.241 -4.241) 6.123 5.328 ( -2.058 -2.754 -1.356) 3.696 5.376 ( -2.928 0.295 1.169) 3.166 8.315 ( 0.904 1.357 -0.031) 1.631 9.045 ( -0.424 -0.864 -0.231) 0.990 9.755 ( -1.783 0.736 -0.220) 1.941 9.938 ( 0.543 -3.214 -0.814) 3.360 ======================= Grid point 261 (58/70) ======================= q-point: ( 0.29 0.29 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -1.119 -1.119 -5.181) 5.418 0.956 ( 1.054 1.054 1.822) 2.354 0.975 ( -0.408 -0.408 1.329) 1.449 1.049 ( 0.669 0.669 1.283) 1.594 1.339 ( 0.089 0.089 -0.835) 0.844 1.494 ( -1.935 -1.935 -3.240) 4.240 1.700 ( 3.436 3.436 0.019) 4.859 1.817 ( -2.314 -2.314 0.424) 3.299 1.890 ( -4.744 -4.744 1.540) 6.883 3.020 ( 8.091 8.091 0.683) 11.463 3.062 ( 10.700 10.700 5.349) 16.050 3.261 ( 6.357 6.357 0.539) 9.007 3.607 ( -4.507 -4.507 1.552) 6.561 4.767 ( -6.328 -6.328 2.429) 9.273 5.104 ( 2.361 2.361 -4.000) 5.211 5.323 ( -3.882 -3.882 -2.304) 5.954 5.414 ( -1.668 -1.668 2.368) 3.342 8.320 ( 1.881 1.881 -0.039) 2.660 9.040 ( -1.016 -1.016 -0.201) 1.451 9.830 ( -1.405 -1.405 -0.387) 2.024 9.850 ( -1.593 -1.593 -0.629) 2.339 ======================= Grid point 262 (59/70) ======================= q-point: ( 0.43 0.29 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -0.345 -4.790 -4.280) 6.432 0.959 ( -0.201 1.259 1.517) 1.981 0.983 ( 0.561 -0.047 -0.865) 1.032 1.058 ( 0.236 0.899 0.851) 1.260 1.359 ( 1.876 -1.783 -1.226) 2.864 1.432 ( -3.353 -2.644 -2.810) 5.111 1.754 ( 1.329 2.990 1.380) 3.552 1.771 ( -1.611 -4.601 -1.535) 5.110 1.839 ( -0.640 -1.146 1.857) 2.274 3.161 ( 6.255 10.195 2.314) 12.182 3.233 ( 2.811 7.071 4.080) 8.634 3.341 ( 1.120 6.589 2.882) 7.279 3.547 ( -0.555 -3.879 0.907) 4.022 4.653 ( -3.661 -5.537 1.561) 6.819 5.158 ( 2.266 -0.337 -3.452) 4.143 5.255 ( -2.223 -3.954 -2.522) 5.190 5.376 ( -1.510 -0.431 2.216) 2.716 8.351 ( 0.938 1.944 -0.001) 2.158 9.024 ( -0.431 -1.030 -0.195) 1.134 9.773 ( -1.872 0.876 -0.479) 2.122 9.857 ( 0.417 -4.261 -0.741) 4.345 ======================= Grid point 269 (60/70) ======================= q-point: ( 0.43 0.43 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -2.166 -2.166 -8.415) 8.955 0.980 ( 0.264 0.264 1.912) 1.948 0.984 ( 0.433 0.433 -4.254) 4.298 1.071 ( 0.307 0.307 0.558) 0.707 1.335 ( -0.143 -0.143 -0.092) 0.222 1.365 ( -2.924 -2.924 -1.018) 4.258 1.711 ( -1.351 -1.351 -2.405) 3.072 1.807 ( 1.468 1.468 1.030) 2.318 1.824 ( -0.281 -0.281 1.526) 1.577 3.283 ( 3.744 3.744 0.353) 5.307 3.399 ( 4.964 4.964 5.199) 8.736 3.453 ( 2.348 2.348 2.952) 4.443 3.470 ( -1.605 -1.605 2.657) 3.495 4.550 ( -3.434 -3.434 -0.823) 4.925 5.163 ( 0.523 0.523 -3.060) 3.148 5.189 ( -2.034 -2.034 -3.117) 4.241 5.362 ( -0.638 -0.638 2.746) 2.891 8.384 ( 0.977 0.977 0.031) 1.382 9.008 ( -0.443 -0.443 -0.174) 0.650 9.785 ( -0.635 -0.635 -0.658) 1.114 9.789 ( -0.997 -0.997 -0.701) 1.575 ======================= Grid point 294 (61/70) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 0.000 0.000 0.000) 0.000 0.700 ( -0.000 0.000 0.000) 0.000 1.067 ( -0.000 0.000 0.000) 0.000 1.067 ( 0.000 0.000 0.000) 0.000 1.323 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 2.167 ( -0.000 -0.000 -0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.414 ( 0.000 0.000 0.000) 0.000 2.414 ( -0.000 -0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 3.887 ( -0.000 -0.000 0.000) 0.000 4.846 ( 0.000 0.000 0.000) 0.000 5.130 ( 0.000 0.000 0.000) 0.000 5.522 ( -0.000 0.000 0.000) 0.000 5.522 ( 0.000 0.000 0.000) 0.000 8.221 ( -0.000 0.000 0.000) 0.000 9.099 ( 0.000 0.000 0.000) 0.000 9.910 ( 0.000 0.000 0.000) 0.000 9.910 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 296 (62/70) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 4.694 0.000 0.000) 4.694 0.755 ( 4.820 0.000 0.000) 4.820 1.063 ( -0.416 0.000 0.000) 0.416 1.065 ( -0.249 0.000 0.000) 0.249 1.324 ( 0.468 0.000 0.000) 0.468 1.456 ( -1.368 0.000 0.000) 1.368 1.533 ( 5.194 0.000 0.000) 5.194 2.099 ( -5.462 0.000 -0.000) 5.462 2.120 ( -4.397 0.000 0.000) 4.397 2.475 ( 5.786 0.000 0.000) 5.786 2.604 ( 14.466 0.000 0.000) 14.466 2.923 ( 6.011 0.000 0.000) 6.011 3.848 ( -3.757 0.000 0.000) 3.757 4.886 ( 3.931 0.000 0.000) 3.931 5.082 ( -4.482 0.000 0.000) 4.482 5.493 ( -2.685 0.000 0.000) 2.685 5.507 ( -1.531 0.000 0.000) 1.531 8.235 ( 1.315 0.000 0.000) 1.315 9.089 ( -0.896 0.000 0.000) 0.896 9.879 ( -2.840 0.000 0.000) 2.840 9.921 ( 1.027 0.000 0.000) 1.027 ======================= Grid point 298 (63/70) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 5.128 0.000 0.000) 5.128 0.864 ( 5.256 0.000 0.000) 5.256 1.049 ( -1.031 0.000 0.000) 1.031 1.052 ( -1.095 0.000 0.000) 1.095 1.347 ( 1.681 0.000 0.000) 1.681 1.423 ( -1.697 0.000 0.000) 1.697 1.648 ( 5.441 0.000 0.000) 5.441 2.005 ( -6.228 0.000 -0.000) 6.228 2.010 ( -3.227 0.000 0.000) 3.227 2.631 ( 8.713 0.000 0.000) 8.713 2.923 ( 15.429 0.000 0.000) 15.429 3.072 ( 7.572 0.000 0.000) 7.572 3.744 ( -6.027 0.000 0.000) 6.027 4.962 ( -6.723 0.000 0.000) 6.723 4.999 ( 6.754 0.000 -0.000) 6.754 5.424 ( -3.646 0.000 0.000) 3.646 5.454 ( -3.712 0.000 0.000) 3.712 8.270 ( 1.842 0.000 0.000) 1.842 9.067 ( -1.030 0.000 0.000) 1.030 9.807 ( -3.747 0.000 0.000) 3.747 9.946 ( 1.208 0.000 0.000) 1.208 ======================= Grid point 300 (64/70) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 3.844 0.000 0.000) 3.844 0.955 ( 3.428 0.000 0.000) 3.428 1.017 ( -2.403 0.000 0.000) 2.403 1.019 ( -1.865 0.000 0.000) 1.865 1.381 ( 1.168 0.000 0.000) 1.168 1.396 ( -0.759 0.000 0.000) 0.759 1.734 ( 2.554 0.000 0.000) 2.554 1.896 ( -3.547 0.000 0.000) 3.547 1.967 ( -1.049 0.000 0.000) 1.049 2.785 ( 4.908 0.000 0.000) 4.908 3.170 ( 7.100 0.000 0.000) 7.100 3.193 ( 3.436 0.000 0.000) 3.436 3.633 ( -3.672 0.000 0.000) 3.672 4.844 ( -3.677 0.000 0.000) 3.677 5.139 ( 5.888 0.000 0.000) 5.888 5.362 ( -4.516 0.000 0.000) 4.516 5.364 ( -1.757 0.000 0.000) 1.757 8.300 ( 0.908 0.000 0.000) 0.908 9.052 ( -0.430 0.000 0.000) 0.430 9.746 ( -1.757 0.000 0.000) 1.757 9.964 ( 0.515 0.000 0.000) 0.515 ======================= Grid point 310 (65/70) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 1.204 1.204 0.000) 1.703 0.842 ( 4.659 4.659 0.000) 6.589 1.055 ( -0.759 -0.759 0.000) 1.073 1.065 ( -0.069 -0.069 0.000) 0.098 1.320 ( 0.046 0.046 0.000) 0.065 1.486 ( 0.389 0.389 0.000) 0.551 1.548 ( 3.296 3.296 0.000) 4.662 2.020 ( -5.350 -5.350 -0.000) 7.566 2.077 ( -3.931 -3.931 0.000) 5.559 2.645 ( 10.353 10.353 0.000) 14.641 2.660 ( 8.634 8.634 0.000) 12.211 2.986 ( 5.773 5.773 0.000) 8.164 3.810 ( -3.641 -3.641 0.000) 5.149 4.920 ( 3.270 3.270 0.000) 4.625 5.035 ( -4.448 -4.448 0.000) 6.291 5.457 ( -3.044 -3.044 0.000) 4.305 5.500 ( -1.080 -1.080 0.000) 1.527 8.250 ( 1.319 1.319 0.000) 1.865 9.079 ( -0.878 -0.878 0.000) 1.242 9.884 ( -1.170 -1.170 0.000) 1.654 9.895 ( -0.791 -0.791 0.000) 1.119 ======================= Grid point 312 (66/70) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 4.202 -2.949 0.000) 5.134 0.928 ( 3.572 2.746 0.000) 4.506 1.030 ( -1.791 -1.407 0.000) 2.277 1.060 ( -0.405 0.336 0.000) 0.526 1.333 ( 1.211 -0.735 0.000) 1.416 1.460 ( -2.061 2.110 0.000) 2.949 1.651 ( 5.292 0.787 0.000) 5.351 1.928 ( -3.460 -6.153 -0.000) 7.059 1.977 ( -5.375 -2.593 0.000) 5.968 2.787 ( 7.690 12.682 0.000) 14.831 2.965 ( 14.865 4.208 0.000) 15.449 3.129 ( 7.326 5.299 0.000) 9.041 3.710 ( -5.655 -3.206 0.000) 6.500 4.915 ( -6.735 -4.427 0.000) 8.060 5.014 ( 5.654 1.560 0.000) 5.865 5.381 ( -3.976 -3.489 0.000) 5.290 5.458 ( -3.001 -0.216 0.000) 3.009 8.284 ( 1.856 1.339 0.000) 2.288 9.058 ( -1.019 -0.853 0.000) 1.329 9.815 ( -3.817 0.730 0.000) 3.887 9.913 ( 1.096 -3.020 0.000) 3.213 ======================= Grid point 314 (67/70) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 3.612 -5.236 0.000) 6.361 0.980 ( -0.334 -0.208 0.000) 0.393 0.986 ( -0.498 -0.477 0.000) 0.690 1.049 ( -0.556 1.222 0.000) 1.342 1.365 ( 1.689 -1.015 0.000) 1.970 1.417 ( -1.925 0.890 0.000) 2.121 1.735 ( 2.521 0.518 0.000) 2.574 1.881 ( -1.140 -6.699 -0.000) 6.796 1.885 ( -2.931 -1.030 0.000) 3.107 2.929 ( 4.817 12.140 0.000) 13.061 3.191 ( 5.865 2.111 0.000) 6.233 3.247 ( 3.347 4.988 0.000) 6.007 3.612 ( -2.886 -1.996 0.000) 3.509 4.797 ( -3.736 -4.531 0.000) 5.873 5.128 ( 4.452 -0.759 0.000) 4.517 5.313 ( -2.262 -3.441 0.000) 4.118 5.389 ( -2.902 0.999 0.000) 3.069 8.315 ( 0.918 1.368 0.000) 1.647 9.042 ( -0.429 -0.846 0.000) 0.948 9.753 ( -1.797 0.625 0.000) 1.902 9.930 ( 0.473 -3.180 0.000) 3.215 ======================= Grid point 326 (68/70) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -0.944 -0.944 0.000) 1.335 0.972 ( 1.624 1.624 0.000) 2.297 0.993 ( -2.058 -2.058 0.000) 2.910 1.066 ( 0.178 0.178 0.000) 0.252 1.327 ( 0.193 0.193 0.000) 0.272 1.460 ( -2.053 -2.053 0.000) 2.903 1.701 ( 3.758 3.758 0.000) 5.315 1.814 ( -4.451 -4.451 0.000) 6.295 1.914 ( -3.170 -3.170 0.000) 4.483 3.026 ( 8.644 8.644 0.000) 12.225 3.122 ( 11.211 11.211 0.000) 15.855 3.262 ( 6.840 6.840 0.000) 9.674 3.623 ( -4.810 -4.810 0.000) 6.802 4.794 ( -6.845 -6.845 0.000) 9.680 5.062 ( 3.006 3.006 0.000) 4.251 5.298 ( -4.273 -4.273 0.000) 6.043 5.438 ( -1.700 -1.700 0.000) 2.404 8.319 ( 1.903 1.903 0.000) 2.691 9.038 ( -1.009 -1.009 0.000) 1.427 9.826 ( -1.489 -1.489 0.000) 2.106 9.843 ( -1.644 -1.644 0.000) 2.325 ======================= Grid point 328 (69/70) ======================= q-point: ( 0.43 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 0.223 -7.038 0.000) 7.042 0.956 ( -1.226 -1.120 0.000) 1.661 0.995 ( 0.541 0.366 0.000) 0.653 1.068 ( 0.051 0.641 0.000) 0.643 1.343 ( 1.350 -1.000 0.000) 1.681 1.404 ( -2.715 -2.141 0.000) 3.458 1.753 ( -1.480 -5.059 0.000) 5.271 1.770 ( 2.259 2.677 0.000) 3.502 1.861 ( -1.715 -1.136 0.000) 2.057 3.183 ( 6.987 9.217 0.000) 11.566 3.274 ( 0.748 7.915 0.000) 7.950 3.372 ( 3.176 6.532 0.000) 7.263 3.556 ( -0.687 -3.302 0.000) 3.373 4.672 ( -3.933 -7.136 0.000) 8.148 5.121 ( 2.054 0.174 0.000) 2.062 5.229 ( -1.949 -4.401 0.000) 4.814 5.399 ( -1.570 -0.095 0.000) 1.573 8.351 ( 0.949 1.961 0.000) 2.179 9.022 ( -0.431 -1.013 0.000) 1.101 9.768 ( -1.875 0.748 0.000) 2.019 9.849 ( 0.364 -4.221 0.000) 4.236 ======================= Grid point 342 (70/70) ======================= q-point: ( 0.43 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 2.00e-05 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( -3.694 -3.694 0.000) 5.225 0.939 ( -0.442 -0.442 0.000) 0.625 0.999 ( 0.111 0.111 0.000) 0.157 1.076 ( 0.203 0.203 0.000) 0.287 1.332 ( 0.033 0.033 0.000) 0.046 1.354 ( -2.058 -2.058 0.000) 2.911 1.685 ( -1.650 -1.650 0.000) 2.333 1.819 ( 1.653 1.653 0.000) 2.338 1.843 ( -0.628 -0.628 0.000) 0.889 3.284 ( 2.678 2.678 0.000) 3.787 3.456 ( 4.415 4.415 0.000) 6.244 3.479 ( 3.077 3.077 0.000) 4.352 3.499 ( -0.368 -0.368 0.000) 0.521 4.543 ( -4.258 -4.258 0.000) 6.021 5.131 ( 0.457 0.457 0.000) 0.646 5.156 ( -2.073 -2.073 0.000) 2.931 5.390 ( -0.476 -0.476 0.000) 0.673 8.384 ( 0.986 0.986 0.000) 1.395 9.006 ( -0.437 -0.437 0.000) 0.618 9.778 ( -0.675 -0.675 0.000) 0.954 9.782 ( -0.994 -0.994 0.000) 1.406 =================== 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 3/12348 10.0 46.287 46.287 55.233 0.000 0.000 0.000 3/12348 20.0 10.023 10.023 13.150 -0.000 -0.000 0.000 3/12348 30.0 5.003 5.003 6.604 -0.000 -0.000 0.000 3/12348 40.0 3.286 3.286 4.323 -0.000 -0.000 0.000 3/12348 50.0 2.459 2.459 3.227 -0.000 -0.000 0.000 3/12348 60.0 1.977 1.977 2.593 -0.000 -0.000 0.000 3/12348 70.0 1.661 1.661 2.180 -0.000 -0.000 0.000 3/12348 80.0 1.437 1.437 1.888 -0.000 -0.000 0.000 3/12348 90.0 1.269 1.269 1.670 -0.000 -0.000 0.000 3/12348 100.0 1.138 1.138 1.499 -0.000 -0.000 0.000 3/12348 110.0 1.033 1.033 1.362 -0.000 -0.000 0.000 3/12348 120.0 0.946 0.946 1.249 0.000 -0.000 0.000 3/12348 130.0 0.874 0.874 1.154 0.000 -0.000 0.000 3/12348 140.0 0.812 0.812 1.073 0.000 -0.000 0.000 3/12348 150.0 0.758 0.758 1.003 0.000 -0.000 0.000 3/12348 160.0 0.712 0.712 0.942 0.000 -0.000 0.000 3/12348 170.0 0.671 0.671 0.888 0.000 -0.000 0.000 3/12348 180.0 0.634 0.634 0.840 0.000 -0.000 0.000 3/12348 190.0 0.602 0.602 0.797 0.000 -0.000 0.000 3/12348 200.0 0.572 0.572 0.758 0.000 -0.000 0.000 3/12348 210.0 0.546 0.546 0.723 0.000 -0.000 0.000 3/12348 220.0 0.522 0.522 0.691 0.000 -0.000 0.000 3/12348 230.0 0.500 0.500 0.662 0.000 -0.000 0.000 3/12348 240.0 0.479 0.479 0.635 0.000 -0.000 0.000 3/12348 250.0 0.461 0.461 0.611 0.000 -0.000 0.000 3/12348 260.0 0.444 0.444 0.588 0.000 -0.000 0.000 3/12348 270.0 0.428 0.428 0.567 0.000 -0.000 0.000 3/12348 280.0 0.413 0.413 0.547 0.000 -0.000 0.000 3/12348 290.0 0.399 0.399 0.529 0.000 -0.000 0.000 3/12348 300.0 0.386 0.386 0.512 0.000 -0.000 0.000 3/12348 310.0 0.374 0.374 0.495 0.000 -0.000 0.000 3/12348 320.0 0.363 0.363 0.480 0.000 -0.000 0.000 3/12348 330.0 0.352 0.352 0.466 0.000 -0.000 0.000 3/12348 340.0 0.342 0.342 0.453 0.000 -0.000 0.000 3/12348 350.0 0.333 0.333 0.440 0.000 -0.000 0.000 3/12348 360.0 0.324 0.324 0.428 0.000 -0.000 0.000 3/12348 370.0 0.315 0.315 0.417 0.000 -0.000 0.000 3/12348 380.0 0.307 0.307 0.406 0.000 -0.000 0.000 3/12348 390.0 0.299 0.299 0.396 0.000 -0.000 0.000 3/12348 400.0 0.292 0.292 0.387 0.000 -0.000 0.000 3/12348 410.0 0.285 0.285 0.377 0.000 -0.000 0.000 3/12348 420.0 0.279 0.279 0.369 0.000 -0.000 0.000 3/12348 430.0 0.272 0.272 0.360 0.000 -0.000 0.000 3/12348 440.0 0.266 0.266 0.352 0.000 -0.000 0.000 3/12348 450.0 0.261 0.261 0.345 0.000 -0.000 0.000 3/12348 460.0 0.255 0.255 0.337 0.000 -0.000 0.000 3/12348 470.0 0.250 0.250 0.330 0.000 -0.000 0.000 3/12348 480.0 0.245 0.245 0.324 0.000 -0.000 0.000 3/12348 490.0 0.240 0.240 0.317 0.000 -0.000 0.000 3/12348 500.0 0.235 0.235 0.311 0.000 -0.000 0.000 3/12348 510.0 0.231 0.231 0.305 0.000 -0.000 0.000 3/12348 520.0 0.227 0.227 0.299 0.000 -0.000 0.000 3/12348 530.0 0.222 0.222 0.294 0.000 -0.000 0.000 3/12348 540.0 0.218 0.218 0.288 0.000 -0.000 0.000 3/12348 550.0 0.215 0.215 0.283 0.000 -0.000 0.000 3/12348 560.0 0.211 0.211 0.278 0.000 -0.000 0.000 3/12348 570.0 0.207 0.207 0.274 0.000 -0.000 0.000 3/12348 580.0 0.204 0.204 0.269 0.000 -0.000 0.000 3/12348 590.0 0.200 0.200 0.264 0.000 -0.000 0.000 3/12348 600.0 0.197 0.197 0.260 0.000 -0.000 0.000 3/12348 610.0 0.194 0.194 0.256 0.000 -0.000 0.000 3/12348 620.0 0.191 0.191 0.252 0.000 -0.000 0.000 3/12348 630.0 0.188 0.188 0.248 0.000 -0.000 0.000 3/12348 640.0 0.185 0.185 0.244 0.000 -0.000 0.000 3/12348 650.0 0.182 0.182 0.240 0.000 -0.000 0.000 3/12348 660.0 0.180 0.180 0.237 0.000 -0.000 0.000 3/12348 670.0 0.177 0.177 0.233 0.000 -0.000 0.000 3/12348 680.0 0.175 0.175 0.230 0.000 -0.000 0.000 3/12348 690.0 0.172 0.172 0.227 0.000 -0.000 0.000 3/12348 700.0 0.170 0.170 0.224 0.000 -0.000 0.000 3/12348 710.0 0.167 0.167 0.221 0.000 -0.000 0.000 3/12348 720.0 0.165 0.165 0.218 0.000 -0.000 0.000 3/12348 730.0 0.163 0.163 0.215 0.000 -0.000 0.000 3/12348 740.0 0.161 0.161 0.212 0.000 -0.000 0.000 3/12348 750.0 0.159 0.159 0.209 0.000 -0.000 0.000 3/12348 760.0 0.157 0.157 0.206 0.000 -0.000 0.000 3/12348 770.0 0.155 0.155 0.204 0.000 -0.000 0.000 3/12348 780.0 0.153 0.153 0.201 0.000 -0.000 0.000 3/12348 790.0 0.151 0.151 0.199 0.000 -0.000 0.000 3/12348 800.0 0.149 0.149 0.196 0.000 -0.000 0.000 3/12348 810.0 0.147 0.147 0.194 0.000 -0.000 0.000 3/12348 820.0 0.145 0.145 0.191 0.000 -0.000 0.000 3/12348 830.0 0.144 0.144 0.189 0.000 -0.000 0.000 3/12348 840.0 0.142 0.142 0.187 0.000 -0.000 0.000 3/12348 850.0 0.140 0.140 0.185 0.000 -0.000 0.000 3/12348 860.0 0.139 0.139 0.183 0.000 -0.000 0.000 3/12348 870.0 0.137 0.137 0.181 0.000 -0.000 0.000 3/12348 880.0 0.136 0.136 0.179 0.000 -0.000 0.000 3/12348 890.0 0.134 0.134 0.177 0.000 -0.000 0.000 3/12348 900.0 0.133 0.133 0.175 0.000 -0.000 0.000 3/12348 910.0 0.131 0.131 0.173 0.000 -0.000 0.000 3/12348 920.0 0.130 0.130 0.171 0.000 -0.000 0.000 3/12348 930.0 0.129 0.129 0.169 0.000 -0.000 0.000 3/12348 940.0 0.127 0.127 0.167 0.000 -0.000 0.000 3/12348 950.0 0.126 0.126 0.166 0.000 -0.000 0.000 3/12348 960.0 0.125 0.125 0.164 0.000 -0.000 0.000 3/12348 970.0 0.123 0.123 0.162 0.000 -0.000 0.000 3/12348 980.0 0.122 0.122 0.161 0.000 -0.000 0.000 3/12348 990.0 0.121 0.121 0.159 0.000 -0.000 0.000 3/12348 1000.0 0.120 0.120 0.157 0.000 -0.000 0.000 3/12348 Thermal conductivity related properties were written into "kappa-m7712.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:27:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|