----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:14:19]------------------------- 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: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.794210059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.794210059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.655548810000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 *3 K 0.50000000000000 0.00000000000000 0.66484290816585 39.098 4 K 0.00000000000000 0.50000000000000 0.33515709183415 39.098 *5 Te 0.50000000000000 0.00000000000000 0.19807250849736 127.600 6 Te 0.00000000000000 0.50000000000000 0.80192749150264 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.794210059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.794210059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.655548810000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 2 *3 K 0.50000000000000 0.00000000000000 0.66484290816585 39.098 > 3 4 K 0.00000000000000 0.50000000000000 0.33515709183415 39.098 > 4 *5 Te 0.50000000000000 0.00000000000000 0.19807250849736 127.600 > 5 6 Te 0.00000000000000 0.50000000000000 0.80192749150264 127.600 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.382630179999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.382630179999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.311097620000000 Atomic positions (fractional): *1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 11 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 12 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 13 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 14 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 15 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 16 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 17 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 18 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 19 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 2 20 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 2 21 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 2 22 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 2 23 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 2 24 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 2 25 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 2 26 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 2 27 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 2 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 2 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 2 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 2 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 2 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 2 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 2 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 2 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 2 *37 K 0.16666666666667 0.00000000000000 0.33242145408292 39.098 > 3 38 K 0.50000000000000 0.00000000000000 0.33242145408292 39.098 > 3 39 K 0.83333333333333 0.00000000000000 0.33242145408292 39.098 > 3 40 K 0.16666666666667 0.33333333333333 0.33242145408292 39.098 > 3 41 K 0.50000000000000 0.33333333333333 0.33242145408292 39.098 > 3 42 K 0.83333333333333 0.33333333333333 0.33242145408292 39.098 > 3 43 K 0.16666666666667 0.66666666666667 0.33242145408292 39.098 > 3 44 K 0.50000000000000 0.66666666666667 0.33242145408292 39.098 > 3 45 K 0.83333333333333 0.66666666666667 0.33242145408292 39.098 > 3 46 K 0.16666666666667 0.00000000000000 0.83242145408292 39.098 > 3 47 K 0.50000000000000 0.00000000000000 0.83242145408292 39.098 > 3 48 K 0.83333333333333 0.00000000000000 0.83242145408292 39.098 > 3 49 K 0.16666666666667 0.33333333333333 0.83242145408292 39.098 > 3 50 K 0.50000000000000 0.33333333333333 0.83242145408292 39.098 > 3 51 K 0.83333333333333 0.33333333333333 0.83242145408292 39.098 > 3 52 K 0.16666666666667 0.66666666666667 0.83242145408292 39.098 > 3 53 K 0.50000000000000 0.66666666666667 0.83242145408292 39.098 > 3 54 K 0.83333333333333 0.66666666666667 0.83242145408292 39.098 > 3 55 K 0.00000000000000 0.16666666666667 0.16757854591708 39.098 > 4 56 K 0.33333333333333 0.16666666666667 0.16757854591708 39.098 > 4 57 K 0.66666666666667 0.16666666666667 0.16757854591708 39.098 > 4 58 K 0.00000000000000 0.50000000000000 0.16757854591708 39.098 > 4 59 K 0.33333333333333 0.50000000000000 0.16757854591708 39.098 > 4 60 K 0.66666666666667 0.50000000000000 0.16757854591708 39.098 > 4 61 K 0.00000000000000 0.83333333333333 0.16757854591708 39.098 > 4 62 K 0.33333333333333 0.83333333333333 0.16757854591708 39.098 > 4 63 K 0.66666666666667 0.83333333333333 0.16757854591708 39.098 > 4 64 K 0.00000000000000 0.16666666666667 0.66757854591708 39.098 > 4 65 K 0.33333333333333 0.16666666666667 0.66757854591708 39.098 > 4 66 K 0.66666666666667 0.16666666666667 0.66757854591708 39.098 > 4 67 K 0.00000000000000 0.50000000000000 0.66757854591708 39.098 > 4 68 K 0.33333333333333 0.50000000000000 0.66757854591708 39.098 > 4 69 K 0.66666666666667 0.50000000000000 0.66757854591708 39.098 > 4 70 K 0.00000000000000 0.83333333333333 0.66757854591708 39.098 > 4 71 K 0.33333333333333 0.83333333333333 0.66757854591708 39.098 > 4 72 K 0.66666666666667 0.83333333333333 0.66757854591708 39.098 > 4 *73 Te 0.16666666666667 0.00000000000000 0.09903625424868 127.600 > 5 74 Te 0.50000000000000 0.00000000000000 0.09903625424868 127.600 > 5 75 Te 0.83333333333333 0.00000000000000 0.09903625424868 127.600 > 5 76 Te 0.16666666666667 0.33333333333333 0.09903625424868 127.600 > 5 77 Te 0.50000000000000 0.33333333333333 0.09903625424868 127.600 > 5 78 Te 0.83333333333333 0.33333333333333 0.09903625424868 127.600 > 5 79 Te 0.16666666666667 0.66666666666667 0.09903625424868 127.600 > 5 80 Te 0.50000000000000 0.66666666666667 0.09903625424868 127.600 > 5 81 Te 0.83333333333333 0.66666666666667 0.09903625424868 127.600 > 5 82 Te 0.16666666666667 0.00000000000000 0.59903625424868 127.600 > 5 83 Te 0.50000000000000 0.00000000000000 0.59903625424868 127.600 > 5 84 Te 0.83333333333333 0.00000000000000 0.59903625424868 127.600 > 5 85 Te 0.16666666666667 0.33333333333333 0.59903625424868 127.600 > 5 86 Te 0.50000000000000 0.33333333333333 0.59903625424868 127.600 > 5 87 Te 0.83333333333333 0.33333333333333 0.59903625424868 127.600 > 5 88 Te 0.16666666666667 0.66666666666667 0.59903625424868 127.600 > 5 89 Te 0.50000000000000 0.66666666666667 0.59903625424868 127.600 > 5 90 Te 0.83333333333333 0.66666666666667 0.59903625424868 127.600 > 5 91 Te 0.00000000000000 0.16666666666667 0.40096374575132 127.600 > 6 92 Te 0.33333333333333 0.16666666666667 0.40096374575132 127.600 > 6 93 Te 0.66666666666667 0.16666666666667 0.40096374575132 127.600 > 6 94 Te 0.00000000000000 0.50000000000000 0.40096374575132 127.600 > 6 95 Te 0.33333333333333 0.50000000000000 0.40096374575132 127.600 > 6 96 Te 0.66666666666667 0.50000000000000 0.40096374575132 127.600 > 6 97 Te 0.00000000000000 0.83333333333333 0.40096374575132 127.600 > 6 98 Te 0.33333333333333 0.83333333333333 0.40096374575132 127.600 > 6 99 Te 0.66666666666667 0.83333333333333 0.40096374575132 127.600 > 6 100 Te 0.00000000000000 0.16666666666667 0.90096374575132 127.600 > 6 101 Te 0.33333333333333 0.16666666666667 0.90096374575132 127.600 > 6 102 Te 0.66666666666667 0.16666666666667 0.90096374575132 127.600 > 6 103 Te 0.00000000000000 0.50000000000000 0.90096374575132 127.600 > 6 104 Te 0.33333333333333 0.50000000000000 0.90096374575132 127.600 > 6 105 Te 0.66666666666667 0.50000000000000 0.90096374575132 127.600 > 6 106 Te 0.00000000000000 0.83333333333333 0.90096374575132 127.600 > 6 107 Te 0.33333333333333 0.83333333333333 0.90096374575132 127.600 > 6 108 Te 0.66666666666667 0.83333333333333 0.90096374575132 127.600 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9253879 0.0000000 0.0000000 0.0000000 4.9253879 0.0000000 0.0000000 0.0000000 4.3820549 -------------------------- Born effective charges -------------------------- 1 Li 1.0553449 0.0000000 0.0000000 0.0000000 1.0553449 0.0000000 0.0000000 0.0000000 0.5634430 2 Li 1.0553449 0.0000000 0.0000000 0.0000000 1.0553449 0.0000000 0.0000000 0.0000000 0.5634430 3 K 1.1132948 0.0000000 0.0000000 0.0000000 1.1132948 0.0000000 0.0000000 0.0000000 1.2450216 4 K 1.1132948 0.0000000 0.0000000 0.0000000 1.1132948 0.0000000 0.0000000 0.0000000 1.2450216 5 Te -2.1686397 0.0000000 0.0000000 0.0000000 -2.1686397 0.0000000 0.0000000 0.0000000 -1.8084646 6 Te -2.1686397 0.0000000 0.0000000 0.0000000 -2.1686397 0.0000000 0.0000000 0.0000000 -1.8084646 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 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: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.163 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.168 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 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: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), 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 2026-01-07 20:14:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:14:23]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.794210059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.794210059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.655548810000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 3 K 0.50000000000000 0.00000000000000 0.66484290816585 39.098 4 K 0.00000000000000 0.50000000000000 0.33515709183415 39.098 5 Te 0.50000000000000 0.00000000000000 0.19807250849736 127.600 6 Te 0.00000000000000 0.50000000000000 0.80192749150264 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.382630179999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.382630179999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.311097620000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 11 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 12 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 13 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 14 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 15 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 16 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 17 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 18 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 19 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 19 20 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 19 21 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 19 22 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 19 23 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 19 24 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 19 25 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 19 26 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 19 27 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 19 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 19 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 19 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 19 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 19 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 19 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 19 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 19 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 19 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 19 37 K 0.16666666666667 0.00000000000000 0.33242145408292 39.098 > 37 38 K 0.50000000000000 0.00000000000000 0.33242145408292 39.098 > 37 39 K 0.83333333333333 0.00000000000000 0.33242145408292 39.098 > 37 40 K 0.16666666666667 0.33333333333333 0.33242145408292 39.098 > 37 41 K 0.50000000000000 0.33333333333333 0.33242145408292 39.098 > 37 42 K 0.83333333333333 0.33333333333333 0.33242145408292 39.098 > 37 43 K 0.16666666666667 0.66666666666667 0.33242145408292 39.098 > 37 44 K 0.50000000000000 0.66666666666667 0.33242145408292 39.098 > 37 45 K 0.83333333333333 0.66666666666667 0.33242145408292 39.098 > 37 46 K 0.16666666666667 0.00000000000000 0.83242145408292 39.098 > 37 47 K 0.50000000000000 0.00000000000000 0.83242145408292 39.098 > 37 48 K 0.83333333333333 0.00000000000000 0.83242145408292 39.098 > 37 49 K 0.16666666666667 0.33333333333333 0.83242145408292 39.098 > 37 50 K 0.50000000000000 0.33333333333333 0.83242145408292 39.098 > 37 51 K 0.83333333333333 0.33333333333333 0.83242145408292 39.098 > 37 52 K 0.16666666666667 0.66666666666667 0.83242145408292 39.098 > 37 53 K 0.50000000000000 0.66666666666667 0.83242145408292 39.098 > 37 54 K 0.83333333333333 0.66666666666667 0.83242145408292 39.098 > 37 55 K 0.00000000000000 0.16666666666667 0.16757854591708 39.098 > 55 56 K 0.33333333333333 0.16666666666667 0.16757854591708 39.098 > 55 57 K 0.66666666666667 0.16666666666667 0.16757854591708 39.098 > 55 58 K 0.00000000000000 0.50000000000000 0.16757854591708 39.098 > 55 59 K 0.33333333333333 0.50000000000000 0.16757854591708 39.098 > 55 60 K 0.66666666666667 0.50000000000000 0.16757854591708 39.098 > 55 61 K 0.00000000000000 0.83333333333333 0.16757854591708 39.098 > 55 62 K 0.33333333333333 0.83333333333333 0.16757854591708 39.098 > 55 63 K 0.66666666666667 0.83333333333333 0.16757854591708 39.098 > 55 64 K 0.00000000000000 0.16666666666667 0.66757854591708 39.098 > 55 65 K 0.33333333333333 0.16666666666667 0.66757854591708 39.098 > 55 66 K 0.66666666666667 0.16666666666667 0.66757854591708 39.098 > 55 67 K 0.00000000000000 0.50000000000000 0.66757854591708 39.098 > 55 68 K 0.33333333333333 0.50000000000000 0.66757854591708 39.098 > 55 69 K 0.66666666666667 0.50000000000000 0.66757854591708 39.098 > 55 70 K 0.00000000000000 0.83333333333333 0.66757854591708 39.098 > 55 71 K 0.33333333333333 0.83333333333333 0.66757854591708 39.098 > 55 72 K 0.66666666666667 0.83333333333333 0.66757854591708 39.098 > 55 73 Te 0.16666666666667 0.00000000000000 0.09903625424868 127.600 > 73 74 Te 0.50000000000000 0.00000000000000 0.09903625424868 127.600 > 73 75 Te 0.83333333333333 0.00000000000000 0.09903625424868 127.600 > 73 76 Te 0.16666666666667 0.33333333333333 0.09903625424868 127.600 > 73 77 Te 0.50000000000000 0.33333333333333 0.09903625424868 127.600 > 73 78 Te 0.83333333333333 0.33333333333333 0.09903625424868 127.600 > 73 79 Te 0.16666666666667 0.66666666666667 0.09903625424868 127.600 > 73 80 Te 0.50000000000000 0.66666666666667 0.09903625424868 127.600 > 73 81 Te 0.83333333333333 0.66666666666667 0.09903625424868 127.600 > 73 82 Te 0.16666666666667 0.00000000000000 0.59903625424868 127.600 > 73 83 Te 0.50000000000000 0.00000000000000 0.59903625424868 127.600 > 73 84 Te 0.83333333333333 0.00000000000000 0.59903625424868 127.600 > 73 85 Te 0.16666666666667 0.33333333333333 0.59903625424868 127.600 > 73 86 Te 0.50000000000000 0.33333333333333 0.59903625424868 127.600 > 73 87 Te 0.83333333333333 0.33333333333333 0.59903625424868 127.600 > 73 88 Te 0.16666666666667 0.66666666666667 0.59903625424868 127.600 > 73 89 Te 0.50000000000000 0.66666666666667 0.59903625424868 127.600 > 73 90 Te 0.83333333333333 0.66666666666667 0.59903625424868 127.600 > 73 91 Te 0.00000000000000 0.16666666666667 0.40096374575132 127.600 > 91 92 Te 0.33333333333333 0.16666666666667 0.40096374575132 127.600 > 91 93 Te 0.66666666666667 0.16666666666667 0.40096374575132 127.600 > 91 94 Te 0.00000000000000 0.50000000000000 0.40096374575132 127.600 > 91 95 Te 0.33333333333333 0.50000000000000 0.40096374575132 127.600 > 91 96 Te 0.66666666666667 0.50000000000000 0.40096374575132 127.600 > 91 97 Te 0.00000000000000 0.83333333333333 0.40096374575132 127.600 > 91 98 Te 0.33333333333333 0.83333333333333 0.40096374575132 127.600 > 91 99 Te 0.66666666666667 0.83333333333333 0.40096374575132 127.600 > 91 100 Te 0.00000000000000 0.16666666666667 0.90096374575132 127.600 > 91 101 Te 0.33333333333333 0.16666666666667 0.90096374575132 127.600 > 91 102 Te 0.66666666666667 0.16666666666667 0.90096374575132 127.600 > 91 103 Te 0.00000000000000 0.50000000000000 0.90096374575132 127.600 > 91 104 Te 0.33333333333333 0.50000000000000 0.90096374575132 127.600 > 91 105 Te 0.66666666666667 0.50000000000000 0.90096374575132 127.600 > 91 106 Te 0.00000000000000 0.83333333333333 0.90096374575132 127.600 > 91 107 Te 0.33333333333333 0.83333333333333 0.90096374575132 127.600 > 91 108 Te 0.66666666666667 0.83333333333333 0.90096374575132 127.600 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9253879 0.0000000 0.0000000 0.0000000 4.9253879 0.0000000 0.0000000 0.0000000 4.3820549 -------------------------- Born effective charges -------------------------- 1 Li 1.0553449 0.0000000 0.0000000 0.0000000 1.0553449 0.0000000 0.0000000 0.0000000 0.5634430 2 Li 1.0553449 0.0000000 0.0000000 0.0000000 1.0553449 0.0000000 0.0000000 0.0000000 0.5634430 3 K 1.1132948 0.0000000 0.0000000 0.0000000 1.1132948 0.0000000 0.0000000 0.0000000 1.2450216 4 K 1.1132948 0.0000000 0.0000000 0.0000000 1.1132948 0.0000000 0.0000000 0.0000000 1.2450216 5 Te -2.1686397 0.0000000 0.0000000 0.0000000 -2.1686397 0.0000000 0.0000000 0.0000000 -1.8084646 6 Te -2.1686397 0.0000000 0.0000000 0.0000000 -2.1686397 0.0000000 0.0000000 0.0000000 -1.8084646 ---------------------------------------------------------------------------- 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[ 37, 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[ 73, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:14:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:14:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.794210059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.794210059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.655548810000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 3 K 0.50000000000000 0.00000000000000 0.66484290816585 39.098 4 K 0.00000000000000 0.50000000000000 0.33515709183415 39.098 5 Te 0.50000000000000 0.00000000000000 0.19807250849736 127.600 6 Te 0.00000000000000 0.50000000000000 0.80192749150264 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.382630179999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.382630179999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.311097620000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 11 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 12 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 13 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 14 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 15 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 16 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 17 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 18 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 19 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 19 20 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 19 21 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 19 22 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 19 23 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 19 24 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 19 25 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 19 26 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 19 27 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 19 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 19 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 19 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 19 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 19 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 19 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 19 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 19 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 19 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 19 37 K 0.16666666666667 0.00000000000000 0.33242145408292 39.098 > 37 38 K 0.50000000000000 0.00000000000000 0.33242145408292 39.098 > 37 39 K 0.83333333333333 0.00000000000000 0.33242145408292 39.098 > 37 40 K 0.16666666666667 0.33333333333333 0.33242145408292 39.098 > 37 41 K 0.50000000000000 0.33333333333333 0.33242145408292 39.098 > 37 42 K 0.83333333333333 0.33333333333333 0.33242145408292 39.098 > 37 43 K 0.16666666666667 0.66666666666667 0.33242145408292 39.098 > 37 44 K 0.50000000000000 0.66666666666667 0.33242145408292 39.098 > 37 45 K 0.83333333333333 0.66666666666667 0.33242145408292 39.098 > 37 46 K 0.16666666666667 0.00000000000000 0.83242145408292 39.098 > 37 47 K 0.50000000000000 0.00000000000000 0.83242145408292 39.098 > 37 48 K 0.83333333333333 0.00000000000000 0.83242145408292 39.098 > 37 49 K 0.16666666666667 0.33333333333333 0.83242145408292 39.098 > 37 50 K 0.50000000000000 0.33333333333333 0.83242145408292 39.098 > 37 51 K 0.83333333333333 0.33333333333333 0.83242145408292 39.098 > 37 52 K 0.16666666666667 0.66666666666667 0.83242145408292 39.098 > 37 53 K 0.50000000000000 0.66666666666667 0.83242145408292 39.098 > 37 54 K 0.83333333333333 0.66666666666667 0.83242145408292 39.098 > 37 55 K 0.00000000000000 0.16666666666667 0.16757854591708 39.098 > 55 56 K 0.33333333333333 0.16666666666667 0.16757854591708 39.098 > 55 57 K 0.66666666666667 0.16666666666667 0.16757854591708 39.098 > 55 58 K 0.00000000000000 0.50000000000000 0.16757854591708 39.098 > 55 59 K 0.33333333333333 0.50000000000000 0.16757854591708 39.098 > 55 60 K 0.66666666666667 0.50000000000000 0.16757854591708 39.098 > 55 61 K 0.00000000000000 0.83333333333333 0.16757854591708 39.098 > 55 62 K 0.33333333333333 0.83333333333333 0.16757854591708 39.098 > 55 63 K 0.66666666666667 0.83333333333333 0.16757854591708 39.098 > 55 64 K 0.00000000000000 0.16666666666667 0.66757854591708 39.098 > 55 65 K 0.33333333333333 0.16666666666667 0.66757854591708 39.098 > 55 66 K 0.66666666666667 0.16666666666667 0.66757854591708 39.098 > 55 67 K 0.00000000000000 0.50000000000000 0.66757854591708 39.098 > 55 68 K 0.33333333333333 0.50000000000000 0.66757854591708 39.098 > 55 69 K 0.66666666666667 0.50000000000000 0.66757854591708 39.098 > 55 70 K 0.00000000000000 0.83333333333333 0.66757854591708 39.098 > 55 71 K 0.33333333333333 0.83333333333333 0.66757854591708 39.098 > 55 72 K 0.66666666666667 0.83333333333333 0.66757854591708 39.098 > 55 73 Te 0.16666666666667 0.00000000000000 0.09903625424868 127.600 > 73 74 Te 0.50000000000000 0.00000000000000 0.09903625424868 127.600 > 73 75 Te 0.83333333333333 0.00000000000000 0.09903625424868 127.600 > 73 76 Te 0.16666666666667 0.33333333333333 0.09903625424868 127.600 > 73 77 Te 0.50000000000000 0.33333333333333 0.09903625424868 127.600 > 73 78 Te 0.83333333333333 0.33333333333333 0.09903625424868 127.600 > 73 79 Te 0.16666666666667 0.66666666666667 0.09903625424868 127.600 > 73 80 Te 0.50000000000000 0.66666666666667 0.09903625424868 127.600 > 73 81 Te 0.83333333333333 0.66666666666667 0.09903625424868 127.600 > 73 82 Te 0.16666666666667 0.00000000000000 0.59903625424868 127.600 > 73 83 Te 0.50000000000000 0.00000000000000 0.59903625424868 127.600 > 73 84 Te 0.83333333333333 0.00000000000000 0.59903625424868 127.600 > 73 85 Te 0.16666666666667 0.33333333333333 0.59903625424868 127.600 > 73 86 Te 0.50000000000000 0.33333333333333 0.59903625424868 127.600 > 73 87 Te 0.83333333333333 0.33333333333333 0.59903625424868 127.600 > 73 88 Te 0.16666666666667 0.66666666666667 0.59903625424868 127.600 > 73 89 Te 0.50000000000000 0.66666666666667 0.59903625424868 127.600 > 73 90 Te 0.83333333333333 0.66666666666667 0.59903625424868 127.600 > 73 91 Te 0.00000000000000 0.16666666666667 0.40096374575132 127.600 > 91 92 Te 0.33333333333333 0.16666666666667 0.40096374575132 127.600 > 91 93 Te 0.66666666666667 0.16666666666667 0.40096374575132 127.600 > 91 94 Te 0.00000000000000 0.50000000000000 0.40096374575132 127.600 > 91 95 Te 0.33333333333333 0.50000000000000 0.40096374575132 127.600 > 91 96 Te 0.66666666666667 0.50000000000000 0.40096374575132 127.600 > 91 97 Te 0.00000000000000 0.83333333333333 0.40096374575132 127.600 > 91 98 Te 0.33333333333333 0.83333333333333 0.40096374575132 127.600 > 91 99 Te 0.66666666666667 0.83333333333333 0.40096374575132 127.600 > 91 100 Te 0.00000000000000 0.16666666666667 0.90096374575132 127.600 > 91 101 Te 0.33333333333333 0.16666666666667 0.90096374575132 127.600 > 91 102 Te 0.66666666666667 0.16666666666667 0.90096374575132 127.600 > 91 103 Te 0.00000000000000 0.50000000000000 0.90096374575132 127.600 > 91 104 Te 0.33333333333333 0.50000000000000 0.90096374575132 127.600 > 91 105 Te 0.66666666666667 0.50000000000000 0.90096374575132 127.600 > 91 106 Te 0.00000000000000 0.83333333333333 0.90096374575132 127.600 > 91 107 Te 0.33333333333333 0.83333333333333 0.90096374575132 127.600 > 91 108 Te 0.66666666666667 0.83333333333333 0.90096374575132 127.600 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9253879 0.0000000 0.0000000 0.0000000 4.9253879 0.0000000 0.0000000 0.0000000 4.3820549 -------------------------- Born effective charges -------------------------- 1 Li 1.0553449 0.0000000 0.0000000 0.0000000 1.0553449 0.0000000 0.0000000 0.0000000 0.5634430 2 Li 1.0553449 0.0000000 0.0000000 0.0000000 1.0553449 0.0000000 0.0000000 0.0000000 0.5634430 3 K 1.1132948 0.0000000 0.0000000 0.0000000 1.1132948 0.0000000 0.0000000 0.0000000 1.2450216 4 K 1.1132948 0.0000000 0.0000000 0.0000000 1.1132948 0.0000000 0.0000000 0.0000000 1.2450216 5 Te -2.1686397 0.0000000 0.0000000 0.0000000 -2.1686397 0.0000000 0.0000000 0.0000000 -1.8084646 6 Te -2.1686397 0.0000000 0.0000000 0.0000000 -2.1686397 0.0000000 0.0000000 0.0000000 -1.8084646 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) 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 ... [ 10 10 7 ] 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: 0.74, Number of G-points: 303, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.045 ( -0.000 0.000 0.000) 0.000 2.045 ( 0.000 -0.000 0.000) 0.000 2.663 ( -0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 -0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.301 ( 0.000 0.000 -0.000) 0.000 3.301 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 -0.000 0.000) 0.000 7.800 ( -0.000 0.000 0.000) 0.000 7.800 ( -0.000 0.000 0.000) 0.000 8.273 ( 0.000 0.000 0.000) 0.000 8.635 ( 0.000 0.000 0.000) 0.000 8.635 ( 0.000 -0.000 0.000) 0.000 9.924 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 19.309 0.000 0.000) 19.309 0.471 ( 22.284 0.000 0.000) 22.284 0.720 ( 33.725 0.000 0.000) 33.725 2.059 ( 1.310 0.000 0.000) 1.310 2.135 ( 7.932 0.000 0.000) 7.932 2.631 ( -3.070 0.000 0.000) 3.070 2.937 ( -2.232 0.000 0.000) 2.232 3.127 ( -1.357 0.000 0.000) 1.357 3.259 ( -6.289 0.000 0.000) 6.289 3.272 ( -2.671 0.000 0.000) 2.671 3.337 ( 3.000 0.000 0.000) 3.000 3.738 ( 3.149 0.000 0.000) 3.149 7.831 ( 2.917 0.000 0.000) 2.917 8.263 ( -1.022 0.000 0.000) 1.022 8.624 ( -1.081 0.000 0.000) 1.081 8.639 ( 0.115 0.000 0.000) 0.115 8.989 ( 1.860 0.000 0.000) 1.860 9.846 ( -6.984 0.000 0.000) 6.984 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 20.358 0.000 0.000) 20.358 0.924 ( 20.987 0.000 0.000) 20.987 1.388 ( 29.863 0.000 0.000) 29.863 2.095 ( 1.867 0.000 0.000) 1.867 2.331 ( 9.660 0.000 0.000) 9.660 2.539 ( -5.574 0.000 0.000) 5.574 2.900 ( -0.688 0.000 0.000) 0.688 3.086 ( -2.456 0.000 0.000) 2.456 3.118 ( -6.749 0.000 0.000) 6.749 3.193 ( -4.808 0.000 0.000) 4.808 3.405 ( 3.122 0.000 0.000) 3.122 3.788 ( 1.216 0.000 0.000) 1.216 7.917 ( 5.233 0.000 0.000) 5.233 8.232 ( -1.797 0.000 0.000) 1.797 8.589 ( -2.276 0.000 0.000) 2.276 8.620 ( -2.486 0.000 0.000) 2.486 9.042 ( 3.188 0.000 0.000) 3.188 9.664 ( -9.479 0.000 0.000) 9.479 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 19.136 0.000 0.000) 19.136 1.340 ( 18.727 0.000 0.000) 18.727 1.926 ( 19.609 0.000 0.000) 19.609 2.125 ( 0.659 0.000 0.000) 0.659 2.428 ( -3.219 0.000 0.000) 3.219 2.496 ( 5.713 0.000 0.000) 5.713 2.924 ( 2.731 0.000 0.000) 2.731 2.987 ( -5.757 0.000 0.000) 5.757 3.028 ( -2.974 0.000 0.000) 2.974 3.082 ( -5.541 0.000 0.000) 5.541 3.461 ( 2.362 0.000 0.000) 2.362 3.781 ( -1.848 0.000 0.000) 1.848 8.042 ( 6.558 0.000 0.000) 6.558 8.195 ( -1.469 0.000 0.000) 1.469 8.522 ( -6.781 0.000 0.000) 6.781 8.527 ( -3.619 0.000 0.000) 3.619 9.116 ( 3.797 0.000 0.000) 3.797 9.487 ( -7.027 0.000 0.000) 7.027 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 15.804 0.000 0.000) 15.804 1.696 ( 15.204 0.000 0.000) 15.204 2.062 ( -5.109 0.000 0.000) 5.109 2.101 ( -3.548 0.000 0.000) 3.548 2.527 ( 10.129 0.000 0.000) 10.129 2.582 ( 3.102 0.000 0.000) 3.102 2.890 ( -2.696 0.000 0.000) 2.696 2.970 ( -2.392 0.000 0.000) 2.392 2.971 ( 0.471 0.000 0.000) 0.471 2.980 ( -3.677 0.000 0.000) 3.677 3.516 ( 3.375 0.000 0.000) 3.375 3.714 ( -4.447 0.000 0.000) 4.447 8.183 ( 6.813 0.000 0.000) 6.813 8.184 ( 0.710 0.000 0.000) 0.710 8.364 ( -7.517 0.000 0.000) 7.517 8.437 ( -5.005 0.000 0.000) 5.005 9.198 ( 3.958 0.000 0.000) 3.958 9.369 ( -4.635 0.000 0.000) 4.635 ======================= Grid point 5 (6/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( -11.616 0.000 0.000) 11.616 1.874 ( 11.616 0.000 0.000) 11.616 1.961 ( -9.894 0.000 0.000) 9.894 1.961 ( 9.894 0.000 0.000) 9.894 2.630 ( -0.655 0.000 0.000) 0.655 2.630 ( 0.655 0.000 0.000) 0.655 2.920 ( -4.450 0.000 0.000) 4.450 2.920 ( 4.450 0.000 0.000) 4.450 2.942 ( -0.017 0.000 0.000) 0.017 2.942 ( 0.017 0.000 0.000) 0.017 3.609 ( -5.207 0.000 0.000) 5.207 3.609 ( 5.207 0.000 0.000) 5.207 8.236 ( -4.382 0.000 0.000) 4.382 8.236 ( 4.382 0.000 0.000) 4.382 8.320 ( -6.185 0.000 0.000) 6.185 8.320 ( 6.185 0.000 0.000) 6.185 9.281 ( -4.029 0.000 0.000) 4.029 9.281 ( 4.029 0.000 0.000) 4.029 ======================= Grid point 12 (7/84) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 13.120 13.120 0.000) 18.555 0.615 ( 14.369 14.369 0.000) 20.320 1.028 ( 23.143 23.143 0.000) 32.729 2.119 ( 3.372 3.372 0.000) 4.768 2.175 ( 5.411 5.411 0.000) 7.652 2.604 ( -2.607 -2.607 0.000) 3.687 2.900 ( -2.953 -2.953 0.000) 4.176 3.108 ( -1.340 -1.340 0.000) 1.895 3.203 ( -4.841 -4.841 0.000) 6.847 3.285 ( -0.812 -0.812 0.000) 1.148 3.341 ( 1.862 1.862 0.000) 2.633 3.771 ( 2.043 2.043 0.000) 2.890 7.709 ( -2.933 -2.933 0.000) 4.148 8.345 ( 1.958 1.958 0.000) 2.769 8.550 ( -4.056 -4.056 0.000) 5.736 8.699 ( 2.542 2.542 0.000) 3.595 9.054 ( 4.138 4.138 0.000) 5.852 9.777 ( -6.185 -6.185 0.000) 8.747 ======================= Grid point 13 (8/84) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 17.894 6.827 0.000) 19.152 0.980 ( 18.939 6.127 0.000) 19.905 1.542 ( 24.444 12.923 0.000) 27.650 2.165 ( 1.718 6.178 0.000) 6.412 2.348 ( 9.242 1.667 0.000) 9.391 2.527 ( -4.549 -1.069 0.000) 4.673 2.842 ( -2.036 -4.648 0.000) 5.074 3.074 ( -2.190 -1.032 0.000) 2.421 3.087 ( -5.439 -2.691 0.000) 6.069 3.229 ( -3.723 2.134 0.000) 4.291 3.406 ( 3.338 0.528 0.000) 3.380 3.796 ( 0.115 0.385 0.000) 0.402 7.732 ( 3.894 -9.283 0.000) 10.067 8.343 ( -1.249 3.808 0.000) 4.008 8.458 ( -4.863 -7.179 0.000) 8.671 8.720 ( -1.001 3.988 0.000) 4.112 9.137 ( 3.942 7.813 0.000) 8.751 9.621 ( -7.770 -3.650 0.000) 8.585 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 17.974 3.507 0.000) 18.312 1.369 ( 17.925 3.030 0.000) 18.180 1.978 ( 14.868 4.297 0.000) 15.476 2.185 ( -0.269 5.359 0.000) 5.366 2.446 ( -1.383 1.848 0.000) 2.308 2.510 ( 5.681 1.243 0.000) 5.815 2.830 ( 0.655 -6.554 0.000) 6.587 2.975 ( -4.548 -0.822 0.000) 4.622 3.032 ( -2.245 0.192 0.000) 2.253 3.152 ( -3.049 4.087 0.000) 5.099 3.465 ( 2.297 0.615 0.000) 2.378 3.771 ( -2.550 -1.112 0.000) 2.782 7.838 ( 5.699 -10.655 0.000) 12.083 8.316 ( -0.907 3.337 0.000) 3.458 8.344 ( -6.072 -9.068 0.000) 10.913 8.648 ( -5.687 3.284 0.000) 6.567 9.220 ( 3.904 9.244 0.000) 10.034 9.488 ( -4.678 0.531 0.000) 4.708 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 15.255 1.820 0.000) 15.363 1.714 ( 14.855 1.726 0.000) 14.955 2.062 ( -4.878 0.121 0.000) 4.880 2.136 ( -4.726 3.163 0.000) 5.686 2.533 ( 6.810 0.479 0.000) 6.827 2.591 ( 2.449 0.708 0.000) 2.549 2.841 ( 0.220 -5.616 0.000) 5.621 2.903 ( -2.445 1.274 0.000) 2.757 3.001 ( 0.208 2.799 0.000) 2.807 3.112 ( -1.422 5.658 0.000) 5.834 3.512 ( 2.708 -0.155 0.000) 2.713 3.694 ( -4.614 -1.860 0.000) 4.975 7.958 ( 5.705 -10.199 0.000) 11.686 8.209 ( -6.622 -9.300 0.000) 11.417 8.321 ( 1.629 2.043 0.000) 2.613 8.511 ( -6.698 1.530 0.000) 6.870 9.297 ( 3.469 9.134 0.000) 9.771 9.417 ( -2.635 4.686 0.000) 5.376 ======================= Grid point 16 (11/84) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( -10.660 0.740 0.000) 10.685 1.881 ( 10.660 0.740 0.000) 10.685 1.982 ( -9.694 1.862 0.000) 9.871 1.982 ( 9.694 1.862 0.000) 9.871 2.612 ( -0.798 -1.677 0.000) 1.857 2.612 ( 0.798 -1.677 0.000) 1.857 2.858 ( -1.725 -1.466 0.000) 2.264 2.858 ( 1.725 -1.466 0.000) 2.264 3.057 ( -3.871 6.267 0.000) 7.366 3.057 ( 3.871 6.267 0.000) 7.366 3.591 ( -4.768 -1.503 0.000) 4.999 3.591 ( 4.768 -1.503 0.000) 4.999 8.077 ( -5.936 -9.327 0.000) 11.056 8.077 ( 5.936 -9.327 0.000) 11.056 8.388 ( -4.783 0.907 0.000) 4.868 8.388 ( 4.783 0.907 0.000) 4.868 9.362 ( -2.781 7.612 0.000) 8.104 9.362 ( 2.781 7.612 0.000) 8.104 ======================= Grid point 24 (12/84) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 12.553 12.553 0.000) 17.753 1.182 ( 12.622 12.622 0.000) 17.850 1.845 ( 14.300 14.300 0.000) 20.223 2.303 ( 5.108 5.108 0.000) 7.224 2.409 ( 4.751 4.751 0.000) 6.719 2.502 ( -1.003 -1.003 0.000) 1.418 2.743 ( -4.130 -4.130 0.000) 5.840 3.018 ( -3.296 -3.296 0.000) 4.662 3.054 ( -1.096 -1.096 0.000) 1.550 3.238 ( -1.300 -1.300 0.000) 1.839 3.443 ( 2.805 2.805 0.000) 3.966 3.787 ( -1.512 -1.512 0.000) 2.138 7.636 ( -0.304 -0.304 0.000) 0.430 8.307 ( -7.266 -7.266 0.000) 10.275 8.352 ( -1.869 -1.869 0.000) 2.643 8.747 ( -1.980 -1.980 0.000) 2.801 9.308 ( 7.752 7.752 0.000) 10.963 9.547 ( -2.563 -2.563 0.000) 3.625 ======================= Grid point 25 (13/84) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 14.635 7.669 0.000) 16.523 1.474 ( 14.625 6.992 0.000) 16.211 2.065 ( 5.427 3.324 0.000) 6.365 2.326 ( -2.607 7.607 0.000) 8.041 2.505 ( 1.569 3.310 0.000) 3.663 2.532 ( 5.374 -0.233 0.000) 5.379 2.703 ( 0.915 -4.210 0.000) 4.309 2.970 ( -0.965 0.934 0.000) 1.342 3.032 ( -0.559 -0.196 0.000) 0.593 3.200 ( -1.595 0.274 0.000) 1.618 3.498 ( 2.080 2.588 0.000) 3.320 3.731 ( -3.688 -2.694 0.000) 4.567 7.685 ( 4.199 -3.838 0.000) 5.689 8.158 ( -6.928 -8.589 0.000) 11.035 8.302 ( -2.239 -3.500 0.000) 4.155 8.639 ( -7.645 -4.138 0.000) 8.694 9.447 ( 5.493 11.238 0.000) 12.509 9.532 ( 0.845 3.844 0.000) 3.935 ======================= Grid point 26 (14/84) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 13.328 4.314 0.000) 14.009 1.769 ( 13.305 3.593 0.000) 13.782 2.069 ( -4.132 0.509 0.000) 4.163 2.216 ( -7.457 3.850 0.000) 8.393 2.544 ( 1.617 0.529 0.000) 1.701 2.595 ( 0.574 -0.674 0.000) 0.886 2.767 ( 4.381 -0.868 0.000) 4.466 2.940 ( -2.761 2.124 0.000) 3.483 3.075 ( 4.670 3.881 0.000) 6.073 3.187 ( 0.033 1.021 0.000) 1.022 3.527 ( 0.936 1.913 0.000) 2.130 3.642 ( -4.532 -2.852 0.000) 5.354 7.787 ( 5.290 -5.956 0.000) 7.966 8.021 ( -6.165 -8.437 0.000) 10.449 8.280 ( 0.479 -4.889 0.000) 4.912 8.468 ( -7.945 -5.295 0.000) 9.548 9.536 ( 2.949 12.425 0.000) 12.771 9.559 ( 1.299 8.476 0.000) 8.575 ======================= Grid point 27 (15/84) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( -8.844 2.076 0.000) 9.084 1.910 ( 8.844 2.076 0.000) 9.084 2.030 ( -9.702 2.454 0.000) 10.008 2.030 ( 9.702 2.454 0.000) 10.008 2.576 ( -1.608 -1.137 0.000) 1.969 2.576 ( 1.608 -1.137 0.000) 1.969 2.863 ( -4.424 1.490 0.000) 4.668 2.863 ( 4.424 1.490 0.000) 4.668 3.166 ( -2.848 3.398 0.000) 4.434 3.166 ( 2.848 3.398 0.000) 4.434 3.561 ( -2.817 -0.853 0.000) 2.943 3.561 ( 2.817 -0.853 0.000) 2.943 7.900 ( -5.505 -7.370 0.000) 9.199 7.900 ( 5.505 -7.370 0.000) 9.199 8.333 ( -4.648 -5.551 0.000) 7.240 8.333 ( 4.648 -5.551 0.000) 7.240 9.571 ( -0.444 11.358 0.000) 11.367 9.571 ( 0.444 11.358 0.000) 11.367 ======================= Grid point 36 (16/84) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 10.266 10.266 0.000) 14.518 1.651 ( 9.671 9.671 0.000) 13.676 2.105 ( 0.478 0.478 0.000) 0.677 2.417 ( -4.829 -4.829 0.000) 6.829 2.513 ( 4.584 4.584 0.000) 6.483 2.552 ( 0.839 0.839 0.000) 1.187 2.702 ( 2.958 2.958 0.000) 4.183 3.019 ( -0.583 -0.583 0.000) 0.825 3.035 ( 4.495 4.495 0.000) 6.357 3.180 ( -1.569 -1.569 0.000) 2.219 3.556 ( 2.382 2.382 0.000) 3.369 3.661 ( -3.781 -3.781 0.000) 5.347 7.661 ( 0.938 0.938 0.000) 1.327 7.993 ( -7.040 -7.040 0.000) 9.956 8.215 ( -4.002 -4.002 0.000) 5.660 8.498 ( -8.503 -8.503 0.000) 12.025 9.636 ( 5.591 5.591 0.000) 7.907 9.653 ( 8.017 8.017 0.000) 11.338 ======================= Grid point 37 (17/84) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 10.100 6.210 0.000) 11.856 1.861 ( 10.047 5.007 0.000) 11.225 2.082 ( -2.936 0.579 0.000) 2.992 2.258 ( -8.629 -0.684 0.000) 8.656 2.557 ( 0.389 0.905 0.000) 0.985 2.597 ( 1.441 2.078 0.000) 2.529 2.792 ( 5.460 2.311 0.000) 5.929 2.983 ( -2.636 1.753 0.000) 3.166 3.139 ( 3.899 1.509 0.000) 4.181 3.160 ( 0.013 -2.882 0.000) 2.882 3.584 ( 0.280 2.999 0.000) 3.012 3.592 ( -2.334 -1.449 0.000) 2.747 7.704 ( 2.922 -2.244 0.000) 3.685 7.867 ( -5.107 -6.161 0.000) 8.002 8.161 ( -0.833 -5.704 0.000) 5.765 8.320 ( -7.916 -8.157 0.000) 11.367 9.743 ( 4.235 8.490 0.000) 9.488 9.773 ( 3.478 9.696 0.000) 10.300 ======================= Grid point 38 (18/84) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( -6.773 3.058 0.000) 7.431 1.966 ( 6.773 3.058 0.000) 7.431 2.072 ( -8.805 1.362 0.000) 8.910 2.072 ( 8.805 1.362 0.000) 8.910 2.583 ( -1.763 1.970 0.000) 2.644 2.583 ( 1.763 1.970 0.000) 2.644 2.905 ( -4.846 2.289 0.000) 5.359 2.905 ( 4.846 2.289 0.000) 5.359 3.172 ( -0.354 -2.826 0.000) 2.848 3.172 ( 0.354 -2.826 0.000) 2.848 3.576 ( -0.507 2.248 0.000) 2.304 3.576 ( 0.507 2.248 0.000) 2.304 7.775 ( -3.826 -4.541 0.000) 5.938 7.775 ( 3.826 -4.541 0.000) 5.938 8.192 ( -3.942 -7.183 0.000) 8.194 8.192 ( 3.942 -7.183 0.000) 8.194 9.799 ( -0.906 9.859 0.000) 9.900 9.799 ( 0.906 9.859 0.000) 9.900 ======================= Grid point 48 (19/84) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 6.212 6.212 0.000) 8.785 1.971 ( 5.426 5.426 0.000) 7.674 2.081 ( -1.035 -1.035 0.000) 1.464 2.194 ( -4.668 -4.668 0.000) 6.602 2.591 ( 2.516 2.516 0.000) 3.558 2.663 ( 2.473 2.473 0.000) 3.497 2.848 ( 3.490 3.490 0.000) 4.935 3.004 ( -0.166 -0.166 0.000) 0.235 3.098 ( -2.357 -2.357 0.000) 3.334 3.120 ( -2.866 -2.866 0.000) 4.053 3.595 ( 1.537 1.537 0.000) 2.173 3.631 ( 1.191 1.191 0.000) 1.684 7.686 ( 0.286 0.286 0.000) 0.404 7.766 ( -3.601 -3.601 0.000) 5.093 8.068 ( -2.764 -2.764 0.000) 3.908 8.157 ( -6.783 -6.783 0.000) 9.592 9.893 ( 5.543 5.543 0.000) 7.839 9.924 ( 4.582 4.582 0.000) 6.480 ======================= Grid point 49 (20/84) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( -3.987 2.347 0.000) 4.627 2.025 ( 3.987 2.347 0.000) 4.627 2.086 ( -5.281 0.178 0.000) 5.284 2.086 ( 5.281 0.178 0.000) 5.284 2.654 ( -2.768 4.277 0.000) 5.095 2.654 ( 2.768 4.277 0.000) 5.095 2.948 ( -5.097 1.593 0.000) 5.340 2.948 ( 5.097 1.593 0.000) 5.340 3.076 ( -0.377 -5.372 0.000) 5.385 3.076 ( 0.377 -5.372 0.000) 5.385 3.630 ( -1.203 2.285 0.000) 2.582 3.630 ( 1.203 2.285 0.000) 2.582 7.710 ( -1.918 -1.811 0.000) 2.637 7.710 ( 1.918 -1.811 0.000) 2.637 8.060 ( -2.197 -4.970 0.000) 5.434 8.060 ( 2.197 -4.970 0.000) 5.434 9.962 ( -0.878 5.488 0.000) 5.558 9.962 ( 0.878 5.488 0.000) 5.558 ======================= Grid point 65 (21/84) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 0.000 0.000 0.000) 0.000 2.052 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.715 ( 0.000 0.000 0.000) 0.000 2.715 ( 0.000 0.000 0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.656 ( 0.000 0.000 0.000) 0.000 3.656 ( 0.000 0.000 0.000) 0.000 7.693 ( 0.000 0.000 0.000) 0.000 7.693 ( 0.000 0.000 0.000) 0.000 8.004 ( 0.000 0.000 0.000) 0.000 8.004 ( 0.000 0.000 0.000) 0.000 10.020 ( 0.000 0.000 0.000) 0.000 10.020 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 121 (22/84) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( -0.000 -0.000 16.762) 16.762 0.327 ( 0.000 0.000 16.762) 16.762 0.575 ( 0.000 0.000 30.417) 30.417 2.020 ( 0.000 0.000 -2.633) 2.633 2.020 ( 0.000 0.000 -2.633) 2.633 2.601 ( 0.000 0.000 -6.760) 6.760 3.110 ( 0.000 -0.000 -2.662) 2.662 3.110 ( -0.000 -0.000 -2.662) 2.662 3.333 ( 0.000 0.000 2.780) 2.780 3.333 ( 0.000 -0.000 2.780) 2.780 3.346 ( 0.000 0.000 0.874) 0.874 4.022 ( 0.000 0.000 -1.077) 1.077 7.800 ( -0.000 0.000 0.000) 0.000 7.800 ( 0.000 0.000 0.000) 0.000 8.274 ( 0.000 -0.000 0.030) 0.030 8.634 ( 0.000 0.000 -0.092) 0.092 8.634 ( 0.000 0.000 -0.092) 0.092 10.182 ( 0.000 0.000 -0.349) 0.349 ======================= Grid point 122 (23/84) ======================= q-point: ( 0.10 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 12.915 0.000 11.087) 17.021 0.567 ( 17.960 0.000 9.065) 20.118 0.910 ( 25.940 0.000 16.925) 30.973 2.037 ( 1.548 0.000 -2.368) 2.829 2.107 ( 7.328 0.000 -3.080) 7.949 2.563 ( -2.467 0.000 -6.241) 6.711 2.968 ( -7.162 0.000 0.996) 7.231 3.092 ( -1.626 0.000 -2.855) 3.286 3.249 ( -5.819 0.000 0.913) 5.890 3.307 ( -2.488 0.000 2.881) 3.806 3.414 ( 3.459 0.000 3.464) 4.895 3.826 ( -4.340 0.000 6.839) 8.100 7.831 ( 2.926 0.000 0.010) 2.926 8.228 ( 1.650 0.000 -4.756) 5.034 8.535 ( 25.631 0.000 -23.707) 34.914 8.623 ( -1.069 0.000 -0.080) 1.072 8.643 ( 0.865 0.000 -0.053) 0.867 9.989 ( -12.864 0.000 6.324) 14.334 ======================= Grid point 123 (24/84) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 17.736 0.000 2.731) 17.944 0.967 ( 19.468 0.000 4.345) 19.947 1.478 ( 26.377 0.000 7.932) 27.544 2.079 ( 2.263 0.000 -1.657) 2.805 2.260 ( 5.387 0.000 -6.477) 8.424 2.538 ( 1.169 0.000 -0.996) 1.536 2.860 ( -3.514 0.000 -2.355) 4.230 3.044 ( -2.913 0.000 -3.313) 4.411 3.119 ( -6.064 0.000 0.116) 6.065 3.233 ( -4.482 0.000 3.096) 5.447 3.484 ( 3.161 0.000 5.676) 6.496 3.798 ( -0.421 0.000 1.610) 1.664 7.918 ( 5.246 0.000 0.035) 5.246 8.220 ( -1.199 0.000 -1.189) 1.688 8.588 ( -2.256 0.000 -0.046) 2.257 8.627 ( -2.338 0.000 0.618) 2.418 8.880 ( 9.986 0.000 -13.815) 17.046 9.735 ( -11.026 0.000 5.670) 12.398 ======================= Grid point 124 (25/84) ======================= q-point: ( 0.30 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 17.833 0.000 -1.718) 17.916 1.360 ( 17.921 0.000 2.064) 18.039 1.918 ( 12.339 0.000 -2.841) 12.662 2.117 ( 1.028 0.000 -0.784) 1.293 2.343 ( 6.438 0.000 -2.530) 6.917 2.605 ( 3.256 0.000 6.055) 6.875 2.825 ( 0.121 0.000 -6.725) 6.726 2.978 ( -3.166 0.000 -3.497) 4.717 3.012 ( -3.858 0.000 0.524) 3.893 3.127 ( -5.405 0.000 3.050) 6.206 3.540 ( 2.195 0.000 6.404) 6.770 3.776 ( -1.944 0.000 -0.060) 1.945 8.043 ( 6.569 0.000 0.061) 6.569 8.192 ( -1.221 0.000 -0.324) 1.264 8.527 ( -5.375 0.000 0.278) 5.382 8.527 ( -5.184 0.000 0.248) 5.190 9.043 ( 6.552 0.000 -6.913) 9.524 9.542 ( -7.460 0.000 5.132) 9.055 ======================= Grid point 125 (26/84) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 14.719 0.000 -4.421) 15.369 1.704 ( 14.742 0.000 0.750) 14.761 1.960 ( -4.748 0.000 -9.497) 10.618 2.099 ( -3.391 0.000 -0.208) 3.398 2.566 ( 10.321 0.000 3.744) 10.979 2.646 ( 1.448 0.000 5.449) 5.638 2.831 ( 0.645 0.000 -4.968) 5.010 2.928 ( -1.171 0.000 -2.421) 2.689 2.970 ( -0.999 0.000 -0.510) 1.121 3.018 ( -4.775 0.000 2.053) 5.197 3.582 ( 2.177 0.000 5.843) 6.236 3.718 ( -3.479 0.000 0.635) 3.537 8.183 ( 0.769 0.000 -0.060) 0.771 8.184 ( 6.815 0.000 0.075) 6.816 8.366 ( -7.660 0.000 0.184) 7.662 8.438 ( -4.988 0.000 0.041) 4.988 9.172 ( 5.970 0.000 -2.480) 6.465 9.410 ( -5.628 0.000 4.004) 6.907 ======================= Grid point 126 (27/84) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( -10.172 0.000 -7.049) 12.376 1.800 ( 10.172 0.000 -7.049) 12.376 1.962 ( -9.708 0.000 0.081) 9.708 1.962 ( 9.708 0.000 0.081) 9.708 2.662 ( -1.218 0.000 2.575) 2.849 2.662 ( 1.218 0.000 2.575) 2.849 2.909 ( -5.129 0.000 -0.858) 5.200 2.909 ( 5.129 0.000 -0.858) 5.200 2.941 ( -2.374 0.000 -0.084) 2.375 2.941 ( 2.374 0.000 -0.084) 2.375 3.642 ( -3.484 0.000 3.217) 4.742 3.642 ( 3.484 0.000 3.217) 4.742 8.236 ( -4.438 0.000 0.015) 4.438 8.236 ( 4.438 0.000 0.015) 4.438 8.321 ( -6.176 0.000 0.068) 6.176 8.321 ( 6.176 0.000 0.068) 6.176 9.294 ( -5.700 0.000 1.279) 5.842 9.294 ( 5.700 0.000 1.279) 5.842 ======================= Grid point 133 (28/84) ======================= q-point: ( 0.10 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 10.570 10.570 8.391) 17.142 0.706 ( 12.900 12.900 8.771) 20.242 1.138 ( 19.186 19.186 10.547) 29.112 2.092 ( 3.317 3.317 -2.764) 5.444 2.146 ( 4.883 4.883 -3.056) 7.551 2.542 ( -1.556 -1.556 -5.602) 6.019 2.916 ( -3.967 -3.967 0.295) 5.618 3.092 ( -0.750 -0.750 -1.457) 1.802 3.140 ( -6.067 -6.067 -1.115) 8.652 3.360 ( 1.341 1.341 1.751) 2.581 3.413 ( 0.175 0.175 6.397) 6.401 3.803 ( -1.005 -1.005 3.315) 3.607 7.720 ( -2.654 -2.654 1.039) 3.894 8.335 ( 1.731 1.731 -0.905) 2.610 8.550 ( -4.002 -4.002 0.029) 5.660 8.696 ( 4.093 4.093 -2.943) 6.493 8.753 ( 13.544 13.544 -19.466) 27.309 9.880 ( -8.758 -8.758 6.286) 13.890 ======================= Grid point 134 (29/84) ======================= q-point: ( 0.20 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 15.347 7.266 3.014) 17.245 1.040 ( 17.589 6.717 5.693) 19.670 1.589 ( 21.702 9.892 4.052) 24.192 2.146 ( 2.293 5.797 -2.006) 6.549 2.276 ( 5.285 1.742 -6.079) 8.241 2.532 ( 1.783 -0.454 -0.457) 1.895 2.835 ( -3.315 -2.297 -0.698) 4.093 3.009 ( -5.465 -4.017 -3.507) 7.636 3.075 ( -1.792 -1.219 -0.271) 2.184 3.308 ( -4.641 4.896 3.735) 7.711 3.466 ( 3.426 -1.869 5.580) 6.810 3.788 ( -0.846 -0.914 -0.289) 1.279 7.743 ( 3.766 -8.760 1.038) 9.592 8.332 ( -1.127 3.794 -1.107) 4.109 8.460 ( -4.776 -7.162 0.184) 8.611 8.724 ( -1.008 3.930 0.326) 4.070 8.996 ( 8.898 9.745 -12.427) 18.126 9.687 ( -8.749 -4.077 5.392) 11.057 ======================= Grid point 135 (30/84) ======================= q-point: ( 0.30 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 16.469 3.904 -1.262) 16.972 1.405 ( 16.925 4.016 3.260) 17.697 1.941 ( 9.149 2.096 -5.019) 10.644 2.176 ( 0.073 5.185 -1.062) 5.294 2.376 ( 7.133 3.129 -1.567) 7.945 2.611 ( 3.863 0.436 5.368) 6.628 2.796 ( -0.013 -3.022 -3.402) 4.550 2.910 ( -3.619 -3.037 -3.554) 5.912 3.031 ( -2.294 0.841 -0.104) 2.446 3.203 ( -4.864 5.198 2.928) 7.697 3.528 ( 2.403 -1.081 5.654) 6.238 3.756 ( -2.342 -1.833 -1.112) 3.174 7.845 ( 5.570 -10.350 0.772) 11.779 8.308 ( -0.832 3.059 -0.753) 3.258 8.348 ( -5.951 -8.871 0.297) 10.686 8.650 ( -5.799 3.193 0.169) 6.622 9.149 ( 6.288 9.516 -6.657) 13.206 9.541 ( -5.190 0.327 4.904) 7.147 ======================= Grid point 136 (31/84) ======================= q-point: ( 0.40 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 14.090 1.919 -4.240) 14.839 1.731 ( 14.120 2.508 1.597) 14.430 1.963 ( -4.478 0.395 -9.236) 10.272 2.136 ( -4.340 3.367 -0.011) 5.493 2.565 ( 7.897 -0.216 3.453) 8.622 2.656 ( 0.876 0.985 5.247) 5.410 2.818 ( 1.163 -3.149 -3.501) 4.850 2.870 ( -0.593 -0.752 -1.614) 1.877 2.994 ( -0.282 2.899 -0.510) 2.957 3.120 ( -3.184 5.897 0.378) 6.712 3.570 ( 1.941 -1.053 5.308) 5.749 3.694 ( -3.456 -2.182 0.169) 4.090 7.963 ( 5.571 -10.066 0.505) 11.516 8.211 ( -6.622 -9.244 0.178) 11.373 8.317 ( 1.768 1.980 -0.328) 2.675 8.512 ( -6.719 1.544 0.071) 6.894 9.269 ( 5.302 8.914 -2.717) 10.722 9.453 ( -3.730 4.263 3.525) 6.672 ======================= Grid point 137 (32/84) ======================= q-point: (-0.50 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( -9.726 0.882 -6.914) 11.966 1.809 ( 9.726 0.882 -6.914) 11.966 1.987 ( -9.808 2.235 0.585) 10.076 1.987 ( 9.808 2.235 0.585) 10.076 2.655 ( -1.400 -0.780 3.787) 4.112 2.655 ( 1.400 -0.780 3.787) 4.112 2.844 ( -1.681 -2.124 -1.383) 3.042 2.844 ( 1.681 -2.124 -1.383) 3.042 3.047 ( -4.055 6.026 -0.858) 7.314 3.047 ( 4.055 6.026 -0.858) 7.314 3.622 ( -3.118 -1.740 2.990) 4.658 3.622 ( 3.118 -1.740 2.990) 4.658 8.080 ( -5.853 -9.263 0.250) 10.961 8.080 ( 5.853 -9.263 0.250) 10.961 8.388 ( -4.890 0.931 -0.042) 4.978 8.388 ( 4.890 0.931 -0.042) 4.978 9.370 ( -4.390 7.167 0.772) 8.440 9.370 ( 4.390 7.167 0.772) 8.440 ======================= Grid point 145 (33/84) ======================= q-point: ( 0.20 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 11.582 11.582 1.963) 16.496 1.240 ( 12.174 12.174 5.888) 18.196 1.830 ( 11.281 11.281 -2.345) 16.125 2.273 ( 4.966 4.966 -3.176) 7.708 2.342 ( 4.743 4.743 -3.988) 7.803 2.532 ( 1.051 1.051 1.273) 1.957 2.774 ( -3.038 -3.038 2.620) 5.032 2.924 ( -3.209 -3.209 -5.667) 7.260 3.062 ( -0.534 -0.534 0.875) 1.156 3.369 ( -1.946 -1.946 9.461) 9.853 3.441 ( 2.362 2.362 -0.225) 3.349 3.759 ( -2.020 -2.020 -2.604) 3.866 7.650 ( -0.423 -0.423 1.394) 1.518 8.309 ( -7.208 -7.208 0.230) 10.197 8.342 ( -1.719 -1.719 -0.969) 2.617 8.749 ( -2.122 -2.122 0.147) 3.004 9.210 ( 9.682 9.682 -8.949) 16.358 9.604 ( -2.952 -2.952 4.958) 6.481 ======================= Grid point 146 (34/84) ======================= q-point: ( 0.30 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 13.022 7.788 -0.872) 15.198 1.521 ( 14.001 7.073 4.585) 16.343 1.990 ( 3.291 2.217 -7.764) 8.720 2.313 ( -1.507 7.440 -1.720) 7.784 2.458 ( 5.771 3.939 -0.213) 6.990 2.595 ( 4.385 -3.205 1.793) 5.720 2.733 ( -0.446 -1.029 3.266) 3.454 2.894 ( 0.465 1.451 -5.452) 5.661 3.047 ( -0.776 0.574 1.470) 1.759 3.288 ( -4.139 1.907 5.997) 7.532 3.509 ( 2.836 0.001 1.543) 3.228 3.704 ( -3.125 -3.024 -2.643) 5.089 7.694 ( 3.931 -3.973 0.929) 5.666 8.160 ( -6.953 -8.611 0.250) 11.071 8.297 ( -2.016 -3.286 -0.527) 3.891 8.639 ( -7.652 -4.213 -0.007) 8.735 9.384 ( 6.965 11.650 -5.900) 14.800 9.578 ( 0.118 3.396 4.155) 5.367 ======================= Grid point 147 (35/84) ======================= q-point: ( 0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 11.892 4.344 -4.033) 13.287 1.801 ( 12.454 4.070 2.980) 13.436 1.978 ( -3.720 0.998 -8.492) 9.325 2.222 ( -6.745 4.308 0.601) 8.026 2.558 ( 3.914 -0.239 2.690) 4.756 2.661 ( 0.873 -1.933 3.931) 4.467 2.761 ( 2.945 0.342 -0.158) 2.969 2.901 ( -1.508 2.680 -3.273) 4.491 3.067 ( 3.731 3.534 -0.225) 5.144 3.220 ( -2.504 2.996 2.014) 4.394 3.550 ( 1.312 -0.363 2.568) 2.907 3.636 ( -3.156 -3.015 -0.558) 4.400 7.792 ( 5.110 -6.118 0.458) 7.984 8.022 ( -6.200 -8.509 0.160) 10.529 8.278 ( 0.617 -4.731 -0.156) 4.774 8.468 ( -7.907 -5.331 0.065) 9.536 9.502 ( 4.394 12.203 -3.144) 13.345 9.585 ( 0.091 7.907 2.355) 8.250 ======================= Grid point 148 (36/84) ======================= q-point: (-0.50 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( -8.431 2.104 -6.697) 10.971 1.839 ( 8.431 2.104 -6.697) 10.971 2.045 ( -9.935 3.056 1.734) 10.538 2.045 ( 9.935 3.056 1.734) 10.538 2.632 ( -3.011 -1.092 5.007) 5.944 2.632 ( 3.011 -1.092 5.007) 5.944 2.837 ( -3.867 1.196 -2.566) 4.792 2.837 ( 3.867 1.196 -2.566) 4.792 3.160 ( -3.854 4.118 -0.686) 5.681 3.160 ( 3.854 4.118 -0.686) 5.681 3.581 ( -1.979 -1.717 2.000) 3.296 3.581 ( 1.979 -1.717 2.000) 3.296 7.902 ( -5.436 -7.492 0.189) 9.258 7.902 ( 5.436 -7.492 0.189) 9.258 8.333 ( -4.706 -5.515 0.053) 7.251 8.333 ( 4.706 -5.515 0.053) 7.251 9.568 ( -1.910 10.853 -0.279) 11.023 9.568 ( 1.910 10.853 -0.279) 11.023 ======================= Grid point 157 (37/84) ======================= q-point: ( 0.30 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 9.256 9.256 -2.092) 13.257 1.695 ( 9.411 9.411 4.551) 14.066 2.021 ( 0.512 0.512 -8.220) 8.251 2.439 ( -4.213 -4.213 2.414) 6.429 2.474 ( 4.322 4.322 -3.956) 7.280 2.552 ( 1.718 1.718 1.018) 2.634 2.758 ( 2.380 2.380 4.257) 5.427 2.965 ( 4.467 4.467 -5.072) 8.102 3.050 ( -0.058 -0.058 3.109) 3.110 3.274 ( -2.228 -2.228 7.366) 8.011 3.539 ( 2.138 2.138 -1.735) 3.486 3.636 ( -3.233 -3.233 -2.474) 5.198 7.665 ( 0.665 0.665 0.441) 1.039 7.995 ( -7.142 -7.142 0.123) 10.101 8.215 ( -3.824 -3.824 -0.066) 5.408 8.497 ( -8.504 -8.504 -0.088) 12.027 9.599 ( 8.612 8.612 -4.639) 13.033 9.670 ( 4.847 4.847 2.668) 7.356 ======================= Grid point 158 (38/84) ======================= q-point: ( 0.40 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 8.749 5.804 -4.529) 11.434 1.897 ( 9.407 5.016 3.570) 11.243 2.001 ( -2.516 0.959 -7.544) 8.010 2.282 ( -8.391 0.441 2.238) 8.695 2.567 ( 3.143 1.422 0.897) 3.564 2.611 ( 2.922 -1.316 0.646) 3.270 2.811 ( 2.689 3.189 2.116) 4.677 2.968 ( -3.689 3.556 -1.795) 5.429 3.111 ( 4.816 -0.336 0.253) 4.834 3.235 ( -1.396 -0.827 4.699) 4.971 3.568 ( 0.201 1.520 -1.386) 2.067 3.586 ( -1.099 -1.118 -0.790) 1.756 7.704 ( 2.769 -2.496 -0.018) 3.728 7.866 ( -5.205 -6.348 -0.112) 8.210 8.162 ( -0.819 -5.625 0.121) 5.685 8.319 ( -7.866 -8.185 -0.023) 11.352 9.736 ( 4.465 9.544 -2.721) 10.883 9.757 ( 3.112 8.024 0.438) 8.618 ======================= Grid point 159 (39/84) ======================= q-point: (-0.50 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( -6.495 3.051 -6.591) 9.743 1.894 ( 6.495 3.051 -6.591) 9.743 2.100 ( -8.992 1.901 2.884) 9.633 2.100 ( 8.992 1.901 2.884) 9.633 2.623 ( -1.755 0.430 3.017) 3.516 2.623 ( 1.755 0.430 3.017) 3.516 2.880 ( -4.038 2.726 -1.764) 5.182 2.880 ( 4.038 2.726 -1.764) 5.182 3.194 ( -2.962 -1.062 1.873) 3.662 3.194 ( 2.962 -1.062 1.873) 3.662 3.572 ( -0.642 1.072 -0.373) 1.304 3.572 ( 0.642 1.072 -0.373) 1.304 7.773 ( -3.805 -4.776 -0.203) 6.110 7.773 ( 3.805 -4.776 -0.203) 6.110 8.193 ( -3.902 -7.185 0.081) 8.176 8.193 ( 3.902 -7.185 0.081) 8.176 9.787 ( -0.427 9.479 -1.215) 9.566 9.787 ( 0.427 9.479 -1.215) 9.566 ======================= Grid point 169 (40/84) ======================= q-point: ( 0.40 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 5.729 5.729 -5.551) 9.822 2.005 ( -0.727 -0.727 -6.977) 7.052 2.006 ( 5.238 5.238 3.632) 8.250 2.231 ( -4.615 -4.615 3.384) 7.352 2.614 ( 2.290 2.290 -4.712) 5.718 2.621 ( 1.888 1.888 2.576) 3.710 2.875 ( 2.951 2.951 1.761) 4.530 3.038 ( -1.162 -1.162 -1.912) 2.521 3.054 ( 0.180 0.180 4.788) 4.795 3.203 ( -2.523 -2.523 4.934) 6.089 3.581 ( 1.223 1.223 -1.434) 2.246 3.608 ( 1.121 1.121 -2.405) 2.880 7.681 ( 0.115 0.115 -0.475) 0.502 7.761 ( -3.770 -3.770 -0.514) 5.356 8.069 ( -2.790 -2.790 0.160) 3.949 8.157 ( -6.745 -6.745 -0.008) 9.538 9.887 ( 5.006 5.006 -1.001) 7.150 9.897 ( 4.773 4.773 -2.300) 7.131 ======================= Grid point 170 (41/84) ======================= q-point: (-0.50 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( -3.778 2.701 -6.283) 7.813 1.958 ( 3.778 2.701 -6.283) 7.813 2.120 ( -5.583 0.103 3.289) 6.481 2.120 ( 5.583 0.103 3.289) 6.481 2.645 ( -0.328 1.327 -1.758) 2.227 2.645 ( 0.328 1.327 -1.758) 2.227 2.945 ( -4.062 3.404 1.143) 5.422 2.945 ( 4.062 3.404 1.143) 5.422 3.132 ( -3.995 -4.183 4.673) 7.436 3.132 ( 3.995 -4.183 4.673) 7.436 3.610 ( -0.960 1.883 -2.125) 2.997 3.610 ( 0.960 1.883 -2.125) 2.997 7.703 ( -1.900 -2.017 -0.689) 2.855 7.703 ( 1.900 -2.017 -0.689) 2.855 8.060 ( -2.157 -4.956 0.086) 5.406 8.060 ( 2.157 -4.956 0.086) 5.406 9.944 ( -0.328 5.282 -1.834) 5.601 9.944 ( 0.328 5.282 -1.834) 5.601 ======================= Grid point 186 (42/84) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( 0.000 0.000 -5.985) 5.985 1.990 ( 0.000 0.000 -5.985) 5.985 2.117 ( 0.000 0.000 3.156) 3.156 2.117 ( 0.000 0.000 3.156) 3.156 2.662 ( 0.000 0.000 -4.856) 4.856 2.662 ( 0.000 0.000 -4.856) 4.856 3.006 ( -0.000 -0.000 3.708) 3.708 3.006 ( 0.000 0.000 3.708) 3.708 3.059 ( 0.000 0.000 5.349) 5.349 3.059 ( 0.000 0.000 5.349) 5.349 3.632 ( 0.000 0.000 -2.533) 2.533 3.632 ( 0.000 0.000 -2.533) 2.533 7.684 ( 0.000 0.000 -0.930) 0.930 7.684 ( 0.000 0.000 -0.930) 0.930 8.005 ( 0.000 0.000 0.112) 0.112 8.005 ( 0.000 0.000 0.112) 0.112 10.000 ( 0.000 0.000 -2.053) 2.053 10.000 ( 0.000 0.000 -2.053) 2.053 ======================= Grid point 242 (43/84) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -0.000 -0.000 12.988) 12.988 0.609 ( 0.000 0.000 12.988) 12.988 1.126 ( 0.000 0.000 28.345) 28.345 1.954 ( -0.000 -0.000 -4.005) 4.005 1.954 ( 0.000 0.000 -4.005) 4.005 2.409 ( 0.000 0.000 -13.723) 13.723 3.062 ( 0.000 0.000 -2.179) 2.179 3.062 ( 0.000 0.000 -2.179) 2.179 3.370 ( 0.000 0.000 1.621) 1.621 3.384 ( 0.000 0.000 2.368) 2.368 3.384 ( 0.000 0.000 2.368) 2.368 3.996 ( -0.000 0.000 -1.550) 1.550 7.800 ( 0.000 0.000 0.000) 0.000 7.800 ( -0.000 0.000 0.000) 0.000 8.274 ( -0.000 -0.000 0.037) 0.037 8.632 ( 0.000 0.000 -0.115) 0.115 8.632 ( 0.000 0.000 -0.115) 0.115 10.174 ( 0.000 0.000 -0.434) 0.434 ======================= Grid point 243 (44/84) ======================= q-point: ( 0.10 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 8.984 0.000 14.033) 16.663 0.755 ( 12.457 0.000 9.791) 15.844 1.255 ( 13.142 0.000 18.390) 22.603 1.978 ( 2.169 0.000 -3.590) 4.195 2.030 ( 5.821 0.000 -4.487) 7.349 2.406 ( 0.776 0.000 -10.512) 10.541 2.969 ( -6.496 0.000 -0.351) 6.505 3.042 ( -1.903 0.000 -2.311) 2.994 3.282 ( -7.658 0.000 1.997) 7.914 3.359 ( -2.407 0.000 2.385) 3.388 3.447 ( 4.864 0.000 0.727) 4.918 3.919 ( -4.295 0.000 2.878) 5.170 7.831 ( 2.946 0.000 0.013) 2.946 8.080 ( 15.098 0.000 -7.783) 16.986 8.330 ( 8.380 0.000 -3.176) 8.961 8.621 ( -1.043 0.000 -0.099) 1.048 8.647 ( 1.018 0.000 0.218) 1.041 10.057 ( -9.829 0.000 1.902) 10.012 ======================= Grid point 244 (45/84) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 10.936 0.000 10.368) 15.069 1.066 ( 16.316 0.000 5.559) 17.237 1.597 ( 15.621 0.000 2.103) 15.762 2.038 ( 3.290 0.000 -2.490) 4.126 2.148 ( 6.421 0.000 -3.420) 7.275 2.489 ( 7.084 0.000 -3.890) 8.081 2.848 ( -4.809 0.000 0.785) 4.873 2.986 ( -3.226 0.000 -2.606) 4.147 3.121 ( -6.989 0.000 -0.028) 6.989 3.286 ( -4.478 0.000 2.368) 5.065 3.542 ( 4.050 0.000 0.506) 4.082 3.857 ( -2.090 0.000 4.109) 4.610 7.918 ( 5.276 0.000 0.043) 5.276 8.194 ( 0.540 0.000 -1.469) 1.566 8.587 ( -2.212 0.000 -0.057) 2.213 8.620 ( 8.421 0.000 -6.252) 10.488 8.654 ( 4.235 0.000 -4.028) 5.845 9.834 ( -10.305 0.000 4.478) 11.236 ======================= Grid point 245 (46/84) ======================= q-point: ( 0.30 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 13.224 0.000 2.953) 13.550 1.408 ( 16.043 0.000 2.720) 16.272 1.778 ( 2.114 0.000 -11.145) 11.344 2.098 ( 1.984 0.000 -1.148) 2.292 2.376 ( 14.543 0.000 4.635) 15.264 2.649 ( 6.887 0.000 -2.562) 7.349 2.769 ( -2.821 0.000 2.358) 3.677 2.919 ( -2.877 0.000 -2.676) 3.929 3.003 ( -4.114 0.000 -1.266) 4.304 3.177 ( -5.841 0.000 2.120) 6.214 3.615 ( 2.945 0.000 0.722) 3.032 3.814 ( -2.257 0.000 4.291) 4.848 8.044 ( 6.593 0.000 0.076) 6.593 8.186 ( -0.725 0.000 -0.242) 0.764 8.527 ( -3.548 0.000 -0.002) 3.548 8.537 ( -7.316 0.000 0.359) 7.324 8.900 ( 11.109 0.000 -7.424) 13.361 9.650 ( -7.505 0.000 5.670) 9.406 ======================= Grid point 246 (47/84) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 11.325 0.000 -2.881) 11.686 1.721 ( 13.662 0.000 0.969) 13.696 1.758 ( -3.092 0.000 -11.079) 11.502 2.094 ( -3.002 0.000 -0.283) 3.016 2.637 ( 7.650 0.000 3.265) 8.318 2.714 ( -1.001 0.000 -1.859) 2.111 2.778 ( 5.345 0.000 3.084) 6.171 2.888 ( 0.365 0.000 -1.823) 1.859 2.951 ( -1.314 0.000 -1.430) 1.942 3.051 ( -6.025 0.000 1.352) 6.174 3.667 ( 2.187 0.000 2.038) 2.989 3.762 ( -2.620 0.000 4.441) 5.156 8.183 ( 0.845 0.000 0.005) 0.845 8.186 ( 6.820 0.000 0.094) 6.821 8.368 ( -7.873 0.000 0.068) 7.873 8.439 ( -4.948 0.000 0.051) 4.948 9.119 ( 10.136 0.000 -2.814) 10.520 9.498 ( -7.570 0.000 4.760) 8.943 ======================= Grid point 247 (48/84) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( -7.013 0.000 -7.434) 10.220 1.655 ( 7.013 0.000 -7.434) 10.220 1.964 ( -9.283 0.000 0.101) 9.284 1.964 ( 9.283 0.000 0.101) 9.284 2.697 ( -0.723 0.000 0.822) 1.095 2.697 ( 0.723 0.000 0.822) 1.095 2.902 ( -4.423 0.000 0.191) 4.427 2.902 ( 4.423 0.000 0.191) 4.427 2.939 ( -4.299 0.000 -0.105) 4.300 2.939 ( 4.299 0.000 -0.105) 4.300 3.711 ( -2.192 0.000 3.737) 4.332 3.711 ( 2.192 0.000 3.737) 4.332 8.236 ( -4.483 0.000 -0.002) 4.483 8.236 ( 4.483 0.000 -0.002) 4.483 8.322 ( -6.157 0.000 0.085) 6.157 8.322 ( 6.157 0.000 0.085) 6.157 9.323 ( -9.233 0.000 1.608) 9.372 9.323 ( 9.233 0.000 1.608) 9.372 ======================= Grid point 254 (49/84) ======================= q-point: ( 0.10 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 7.233 7.233 12.202) 15.922 0.894 ( 11.035 11.035 10.213) 18.650 1.358 ( 10.376 10.376 11.315) 18.529 2.022 ( 3.121 3.121 -4.335) 6.186 2.074 ( 4.257 4.257 -3.882) 7.163 2.415 ( 1.544 1.544 -7.791) 8.091 2.903 ( -4.346 -4.346 -1.099) 6.243 3.064 ( 0.170 0.170 -1.307) 1.329 3.162 ( -7.483 -7.483 2.337) 10.837 3.395 ( 0.584 0.584 1.737) 1.923 3.472 ( 2.075 2.075 0.717) 3.021 3.872 ( -3.314 -3.314 3.314) 5.740 7.742 ( -2.050 -2.050 1.128) 3.111 8.316 ( 1.241 1.241 -0.980) 2.010 8.400 ( 17.918 17.918 -13.055) 28.505 8.551 ( -3.884 -3.884 0.033) 5.493 8.713 ( 3.094 3.094 0.272) 4.385 9.964 ( -7.839 -7.839 3.031) 11.493 ======================= Grid point 255 (50/84) ======================= q-point: ( 0.20 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 10.132 5.937 8.816) 14.684 1.165 ( 14.410 8.546 7.054) 18.178 1.630 ( 12.518 3.485 -1.518) 13.083 2.091 ( 3.258 4.402 -3.789) 6.659 2.187 ( 7.277 3.926 -1.819) 8.466 2.499 ( 6.378 1.075 -2.692) 7.006 2.820 ( -3.398 -2.050 -0.838) 4.056 2.988 ( -6.234 -2.397 0.858) 6.734 3.069 ( -2.024 -1.182 -0.417) 2.381 3.353 ( -4.250 4.608 1.626) 6.476 3.533 ( 3.404 -1.047 0.573) 3.607 3.813 ( -2.301 -3.864 2.973) 5.391 7.765 ( 3.528 -7.678 1.191) 8.534 8.308 ( -0.818 3.772 -1.229) 4.051 8.464 ( -4.635 -7.087 0.184) 8.470 8.720 ( 3.508 5.642 -2.801) 7.210 8.772 ( 9.511 9.643 -8.076) 15.769 9.785 ( -8.213 -4.056 4.680) 10.286 ======================= Grid point 256 (51/84) ======================= q-point: ( 0.30 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 12.041 4.105 2.776) 13.021 1.474 ( 14.766 5.868 3.832) 16.344 1.783 ( 2.241 0.629 -10.930) 11.175 2.146 ( 1.656 4.259 -1.952) 4.969 2.411 ( 12.992 3.274 4.085) 14.007 2.642 ( 6.277 -0.833 -2.212) 6.707 2.764 ( -1.946 -0.188 0.696) 2.075 2.881 ( -3.502 -3.097 0.345) 4.688 3.023 ( -2.301 2.294 -0.906) 3.373 3.241 ( -6.014 5.034 1.320) 7.953 3.601 ( 2.895 -1.354 0.601) 3.252 3.769 ( -2.079 -4.182 3.241) 5.685 7.862 ( 5.320 -9.706 0.941) 11.108 8.293 ( -0.415 2.929 -0.775) 3.058 8.353 ( -6.006 -8.907 0.202) 10.745 8.653 ( -5.985 3.059 0.131) 6.722 9.009 ( 10.368 9.901 -7.345) 16.108 9.644 ( -5.538 -0.116 5.446) 7.768 ======================= Grid point 257 (52/84) ======================= q-point: ( 0.40 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 10.542 2.163 -2.782) 11.115 1.754 ( 5.178 1.969 -4.513) 7.146 1.781 ( 4.796 3.060 -4.173) 7.056 2.135 ( -3.326 3.675 -0.176) 4.960 2.640 ( 7.330 0.001 4.016) 8.358 2.727 ( 0.406 1.060 -2.795) 3.017 2.750 ( 2.253 -1.828 2.020) 3.535 2.857 ( 0.609 -2.289 -0.236) 2.380 2.985 ( -0.646 3.636 -0.373) 3.712 3.120 ( -5.091 5.176 -0.222) 7.264 3.651 ( 1.951 -1.515 1.820) 3.068 3.725 ( -2.042 -3.438 3.878) 5.570 7.974 ( 5.259 -9.780 0.642) 11.123 8.215 ( -6.637 -9.158 0.160) 11.311 8.310 ( 2.103 1.886 -0.419) 2.855 8.513 ( -6.738 1.592 0.070) 6.924 9.210 ( 9.085 8.418 -3.141) 12.778 9.530 ( -5.871 3.303 4.189) 7.932 ======================= Grid point 258 (53/84) ======================= q-point: (-0.50 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( -6.752 1.140 -7.256) 9.976 1.667 ( 6.752 1.140 -7.256) 9.976 2.001 ( -9.147 3.377 0.870) 9.790 2.001 ( 9.147 3.377 0.870) 9.790 2.715 ( -1.187 1.721 1.813) 2.768 2.715 ( 1.187 1.721 1.813) 2.768 2.823 ( -3.817 -4.191 -0.189) 5.672 2.823 ( 3.817 -4.191 -0.189) 5.672 3.030 ( -3.916 5.327 -0.978) 6.683 3.030 ( 3.916 5.327 -0.978) 6.683 3.687 ( -1.634 -2.266 3.449) 4.439 3.687 ( 1.634 -2.266 3.449) 4.439 8.085 ( -5.630 -9.126 0.275) 10.726 8.085 ( 5.630 -9.126 0.275) 10.726 8.387 ( -5.125 0.986 -0.045) 5.220 8.387 ( 5.125 0.986 -0.045) 5.220 9.388 ( -7.788 6.177 0.989) 9.990 9.388 ( 7.788 6.177 0.989) 9.990 ======================= Grid point 266 (54/84) ======================= q-point: ( 0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 8.827 8.827 5.445) 13.620 1.379 ( 11.388 11.388 8.220) 18.081 1.731 ( 5.219 5.219 -8.119) 10.972 2.192 ( 4.623 4.623 -5.142) 8.318 2.313 ( 8.020 8.020 0.784) 11.369 2.539 ( 2.675 2.675 -0.247) 3.791 2.783 ( -1.226 -1.226 -2.032) 2.671 2.894 ( -4.641 -4.641 2.392) 6.985 3.083 ( 0.752 0.752 1.196) 1.600 3.435 ( 1.297 1.297 -0.358) 1.869 3.499 ( -0.663 -0.663 3.020) 3.162 3.723 ( -4.041 -4.041 0.038) 5.714 7.680 ( -0.659 -0.659 1.600) 1.852 8.314 ( -6.454 -6.454 0.155) 9.129 8.322 ( -2.034 -2.034 -0.963) 3.034 8.752 ( -2.304 -2.304 0.148) 3.262 9.027 ( 12.347 12.347 -9.501) 19.878 9.703 ( -3.012 -3.012 5.089) 6.637 ======================= Grid point 267 (55/84) ======================= q-point: ( 0.30 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 9.504 6.711 1.385) 11.717 1.627 ( 12.032 8.282 6.198) 15.867 1.808 ( 1.749 1.685 -10.592) 10.867 2.259 ( 1.415 6.148 -3.809) 7.369 2.498 ( 8.225 4.386 3.609) 9.995 2.601 ( 3.231 -3.242 -0.379) 4.593 2.779 ( 0.900 2.051 -1.041) 2.469 2.831 ( -0.944 -1.029 0.720) 1.571 3.081 ( -0.824 2.748 1.975) 3.483 3.355 ( -6.097 5.365 1.164) 8.205 3.554 ( 3.326 -3.380 1.645) 5.020 3.660 ( -2.035 -5.356 -0.677) 5.769 7.715 ( 3.383 -4.270 1.107) 5.559 8.166 ( -7.038 -8.634 0.290) 11.143 8.286 ( -1.553 -2.817 -0.609) 3.274 8.639 ( -7.660 -4.359 -0.007) 8.813 9.257 ( 9.641 12.426 -6.909) 17.178 9.666 ( -0.985 2.416 4.738) 5.409 ======================= Grid point 268 (56/84) ======================= q-point: ( 0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 8.462 4.030 -3.077) 9.865 1.791 ( -1.874 1.953 -9.024) 9.421 1.880 ( 10.541 5.593 3.669) 12.484 2.231 ( -4.353 5.113 0.112) 6.716 2.623 ( 5.107 -2.444 2.658) 6.254 2.680 ( 3.566 -2.541 0.206) 4.384 2.788 ( -0.262 2.631 1.817) 3.208 2.845 ( -0.102 2.180 -2.471) 3.297 3.073 ( 1.269 4.258 0.920) 4.537 3.233 ( -5.062 5.112 -0.521) 7.213 3.607 ( 1.633 -2.751 1.867) 3.704 3.633 ( -0.660 -4.660 1.390) 4.907 7.802 ( 4.704 -6.482 0.573) 8.030 8.026 ( -6.285 -8.645 0.141) 10.689 8.275 ( 0.921 -4.381 -0.189) 4.481 8.470 ( -7.812 -5.401 0.087) 9.498 9.433 ( 7.336 11.789 -3.797) 14.395 9.637 ( -2.274 6.521 2.824) 7.461 ======================= Grid point 269 (57/84) ======================= q-point: (-0.50 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( -5.966 2.344 -6.901) 9.418 1.703 ( 5.966 2.344 -6.901) 9.418 2.089 ( -8.812 4.551 2.648) 10.265 2.089 ( 8.812 4.551 2.648) 10.265 2.717 ( -1.573 -3.555 2.110) 4.423 2.717 ( 1.573 -3.555 2.110) 4.423 2.791 ( -2.319 3.125 -0.517) 3.925 2.791 ( 2.319 3.125 -0.517) 3.925 3.140 ( -4.149 5.011 -1.339) 6.643 3.140 ( 4.149 5.011 -1.339) 6.643 3.625 ( -0.353 -3.308 2.411) 4.108 3.625 ( 0.353 -3.308 2.411) 4.108 7.906 ( -5.249 -7.760 0.201) 9.370 7.906 ( 5.249 -7.760 0.201) 9.370 8.335 ( -4.840 -5.431 0.078) 7.275 8.335 ( 4.840 -5.431 0.078) 7.275 9.562 ( -4.934 9.710 -0.321) 10.896 9.562 ( 4.934 9.710 -0.321) 10.896 ======================= Grid point 278 (58/84) ======================= q-point: ( 0.30 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 6.951 6.951 -1.206) 9.904 1.808 ( 8.901 8.901 7.072) 14.439 1.842 ( 1.121 1.121 -9.902) 10.028 2.377 ( 3.936 3.936 -6.068) 8.235 2.498 ( -3.682 -3.682 3.488) 6.267 2.600 ( 3.628 3.628 3.909) 6.450 2.816 ( 0.628 0.628 1.406) 1.663 2.874 ( 4.983 4.983 -4.602) 8.416 3.122 ( 1.040 1.040 4.230) 4.478 3.407 ( -3.573 -3.573 6.277) 8.058 3.495 ( 1.423 1.423 -2.855) 3.493 3.583 ( -1.967 -1.967 -2.828) 3.967 7.675 ( 0.076 0.076 0.534) 0.544 7.997 ( -7.371 -7.371 0.153) 10.426 8.213 ( -3.443 -3.443 -0.070) 4.870 8.495 ( -8.511 -8.511 -0.113) 12.037 9.494 ( 9.950 9.950 -5.889) 15.254 9.730 ( 3.187 3.187 3.373) 5.629 ======================= Grid point 279 (59/84) ======================= q-point: ( 0.40 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( 6.257 4.774 -4.150) 8.897 1.834 ( -1.922 1.997 -8.472) 8.914 1.996 ( 8.804 5.271 5.912) 11.843 2.325 ( -6.535 3.157 1.740) 7.463 2.533 ( 5.070 -4.547 -2.984) 7.435 2.664 ( 1.598 -0.178 3.493) 3.845 2.830 ( 1.143 2.263 -0.753) 2.645 2.943 ( -0.151 5.827 -0.296) 5.836 3.145 ( 2.394 2.173 2.958) 4.382 3.306 ( -4.360 1.208 2.323) 5.086 3.543 ( 1.710 -1.819 -1.031) 2.701 3.567 ( 0.161 -1.984 -0.960) 2.209 7.704 ( 2.413 -3.069 -0.024) 3.904 7.863 ( -5.438 -6.747 -0.157) 8.667 8.165 ( -0.780 -5.443 0.154) 5.500 8.319 ( -7.739 -8.253 -0.025) 11.314 9.665 ( 6.406 9.869 -4.054) 12.444 9.777 ( 0.906 6.312 1.202) 6.489 ======================= Grid point 280 (60/84) ======================= q-point: (-0.50 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -4.810 3.168 -6.702) 8.837 1.762 ( 4.810 3.168 -6.702) 8.837 2.172 ( -7.996 2.961 4.486) 9.635 2.172 ( 7.996 2.961 4.486) 9.635 2.636 ( -3.972 -3.696 -2.284) 5.887 2.636 ( 3.972 -3.696 -2.284) 5.887 2.885 ( -3.800 5.308 2.609) 7.031 2.885 ( 3.800 5.308 2.609) 7.031 3.222 ( -4.087 2.257 0.737) 4.726 3.222 ( 4.087 2.257 0.737) 4.726 3.566 ( -0.602 -1.884 -0.172) 1.985 3.566 ( 0.602 -1.884 -0.172) 1.985 7.769 ( -3.749 -5.299 -0.278) 6.497 7.769 ( 3.749 -5.299 -0.278) 6.497 8.195 ( -3.812 -7.188 0.118) 8.137 8.195 ( 3.812 -7.188 0.118) 8.137 9.760 ( -2.659 8.619 -1.501) 9.144 9.760 ( 2.659 8.619 -1.501) 9.144 ======================= Grid point 290 (61/84) ======================= q-point: ( 0.40 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( 4.636 4.636 -5.553) 8.592 1.860 ( 0.047 0.047 -7.678) 7.678 2.099 ( 4.794 4.794 6.117) 9.131 2.311 ( -4.390 -4.390 5.122) 8.049 2.507 ( 2.232 2.232 -6.472) 7.200 2.641 ( -2.280 -2.280 -1.677) 3.634 2.901 ( 4.487 4.487 2.127) 6.693 3.043 ( 2.142 2.142 1.339) 3.312 3.161 ( 0.706 0.706 6.208) 6.288 3.288 ( -2.278 -2.278 3.980) 5.121 3.545 ( 0.891 0.891 -4.259) 4.441 3.547 ( 0.163 0.163 -1.998) 2.011 7.670 ( -0.279 -0.279 -0.610) 0.727 7.749 ( -4.149 -4.149 -0.642) 5.902 8.073 ( -2.841 -2.841 0.216) 4.024 8.157 ( -6.657 -6.657 -0.013) 9.414 9.830 ( 5.788 5.788 -3.544) 8.919 9.880 ( 3.222 3.222 -0.567) 4.591 ======================= Grid point 291 (62/84) ======================= q-point: (-0.50 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( -3.046 2.835 -6.759) 7.937 1.828 ( 3.046 2.835 -6.759) 7.937 2.203 ( -5.264 0.156 5.448) 7.577 2.203 ( 5.264 0.156 5.448) 7.577 2.575 ( -3.638 -1.929 -5.356) 6.756 2.575 ( 3.638 -1.929 -5.356) 6.756 3.001 ( -4.525 5.517 4.075) 8.217 3.001 ( 4.525 5.517 4.075) 8.217 3.222 ( -3.871 -2.041 4.597) 6.347 3.222 ( 3.871 -2.041 4.597) 6.347 3.555 ( -0.218 0.489 -3.544) 3.584 3.555 ( 0.218 0.489 -3.544) 3.584 7.687 ( -1.872 -2.471 -0.873) 3.221 7.687 ( 1.872 -2.471 -0.873) 3.221 8.062 ( -2.055 -4.934 0.118) 5.346 8.062 ( 2.055 -4.934 0.118) 5.346 9.903 ( -1.146 4.815 -2.280) 5.450 9.903 ( 1.146 4.815 -2.280) 5.450 ======================= Grid point 307 (63/84) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 0.000 0.000 -6.862) 6.862 1.862 ( 0.000 0.000 -6.862) 6.862 2.199 ( 0.000 0.000 5.405) 5.405 2.199 ( 0.000 0.000 5.405) 5.405 2.556 ( 0.000 0.000 -6.230) 6.230 2.556 ( 0.000 0.000 -6.230) 6.230 3.081 ( -0.000 -0.000 3.785) 3.785 3.081 ( 0.000 0.000 3.785) 3.785 3.176 ( 0.000 0.000 6.779) 6.779 3.176 ( 0.000 0.000 6.779) 6.779 3.564 ( 0.000 0.000 -4.584) 4.584 3.564 ( 0.000 0.000 -4.584) 4.584 7.663 ( 0.000 0.000 -1.162) 1.162 7.663 ( 0.000 0.000 -1.162) 1.162 8.008 ( 0.000 0.000 0.138) 0.138 8.008 ( 0.000 0.000 0.138) 0.138 9.954 ( 0.000 0.000 -2.556) 2.556 9.954 ( 0.000 0.000 -2.556) 2.556 ======================= Grid point 363 (64/84) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 0.000 -0.000 5.253) 5.253 0.786 ( 0.000 0.000 5.253) 5.253 1.615 ( 0.000 0.000 22.667) 22.667 1.890 ( 0.000 0.000 -2.185) 2.185 1.890 ( -0.000 -0.000 -2.185) 2.185 2.103 ( 0.000 0.000 -17.761) 17.761 3.034 ( -0.000 0.000 -0.780) 0.780 3.034 ( -0.000 -0.000 -0.780) 0.780 3.397 ( -0.000 0.000 0.896) 0.896 3.415 ( 0.000 0.000 0.879) 0.879 3.415 ( 0.000 0.000 0.879) 0.879 3.972 ( 0.000 0.000 -0.786) 0.786 7.800 ( -0.000 -0.000 0.000) 0.000 7.800 ( 0.000 0.000 0.000) 0.000 8.275 ( 0.000 0.000 0.017) 0.017 8.630 ( 0.000 0.000 -0.051) 0.051 8.630 ( -0.000 -0.000 -0.051) 0.051 10.168 ( 0.000 0.000 -0.193) 0.193 ======================= Grid point 364 (65/84) ======================= q-point: ( 0.10 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 9.609 0.000 4.278) 10.518 0.950 ( 12.241 0.000 6.737) 13.973 1.531 ( -3.917 0.000 8.857) 9.685 1.921 ( 2.800 0.000 -1.945) 3.409 1.991 ( 5.900 0.000 2.110) 6.266 2.190 ( 8.885 0.000 -11.247) 14.333 2.964 ( -5.172 0.000 -0.162) 5.174 3.012 ( -2.061 0.000 -0.830) 2.222 3.310 ( -8.674 0.000 0.873) 8.718 3.390 ( -2.407 0.000 0.877) 2.562 3.454 ( 4.078 0.000 0.149) 4.080 3.947 ( -1.636 0.000 0.554) 1.727 7.831 ( 2.963 0.000 0.006) 2.963 7.989 ( 13.975 0.000 -2.234) 14.152 8.302 ( 3.527 0.000 -0.536) 3.567 8.619 ( -1.022 0.000 -0.044) 1.023 8.650 ( 1.325 0.000 0.069) 1.327 10.078 ( -7.811 0.000 0.511) 7.828 ======================= Grid point 365 (66/84) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 13.898 0.000 2.604) 14.140 1.166 ( 7.717 0.000 11.492) 13.843 1.515 ( 1.589 0.000 -8.400) 8.549 1.998 ( 4.312 0.000 -1.324) 4.510 2.163 ( 11.966 0.000 3.014) 12.340 2.413 ( 10.712 0.000 -3.403) 11.240 2.867 ( -3.499 0.000 0.769) 3.583 2.953 ( -3.411 0.000 -0.947) 3.540 3.119 ( -8.600 0.000 -0.115) 8.600 3.317 ( -4.552 0.000 0.853) 4.631 3.534 ( 3.485 0.000 -0.587) 3.534 3.918 ( -1.253 0.000 1.861) 2.244 7.919 ( 5.300 0.000 0.019) 5.300 8.171 ( 2.655 0.000 -0.780) 2.767 8.497 ( 14.166 0.000 -3.513) 14.595 8.586 ( -2.177 0.000 -0.025) 2.177 8.649 ( -2.285 0.000 0.110) 2.288 9.893 ( -8.766 0.000 1.720) 8.933 ======================= Grid point 366 (67/84) ======================= q-point: ( 0.30 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 7.009 0.000 8.391) 10.933 1.448 ( 14.431 0.000 1.282) 14.488 1.552 ( 1.616 0.000 -11.686) 11.797 2.081 ( 2.916 0.000 -0.592) 2.976 2.457 ( 14.237 0.000 2.989) 14.547 2.593 ( 5.987 0.000 -2.111) 6.349 2.832 ( 0.152 0.000 2.734) 2.738 2.883 ( -2.723 0.000 -0.993) 2.899 2.972 ( -5.205 0.000 -1.579) 5.439 3.204 ( -6.136 0.000 0.746) 6.181 3.605 ( 3.476 0.000 -0.722) 3.550 3.887 ( -1.935 0.000 2.382) 3.069 8.045 ( 6.612 0.000 0.034) 6.612 8.183 ( -0.354 0.000 -0.060) 0.359 8.527 ( -3.509 0.000 -0.001) 3.509 8.540 ( -7.577 0.000 0.075) 7.578 8.796 ( 13.877 0.000 -3.079) 14.215 9.730 ( -7.216 0.000 2.428) 7.613 ======================= Grid point 367 (68/84) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 6.178 0.000 2.072) 6.516 1.576 ( 0.385 0.000 -7.601) 7.611 1.735 ( 12.745 0.000 0.445) 12.753 2.090 ( -2.646 0.000 -0.136) 2.650 2.668 ( 2.066 0.000 -1.519) 2.564 2.678 ( 5.220 0.000 1.065) 5.328 2.858 ( 2.172 0.000 3.918) 4.480 2.864 ( 1.284 0.000 -0.684) 1.454 2.916 ( -0.197 0.000 -2.384) 2.392 3.068 ( -6.705 0.000 0.470) 6.722 3.683 ( 3.943 0.000 0.234) 3.949 3.835 ( -3.001 0.000 2.337) 3.804 8.183 ( 0.854 0.000 0.028) 0.854 8.187 ( 6.824 0.000 0.042) 6.824 8.368 ( -7.953 0.000 -0.019) 7.953 8.440 ( -4.916 0.000 0.023) 4.916 9.079 ( 13.311 0.000 -1.204) 13.365 9.566 ( -9.012 0.000 2.082) 9.249 ======================= Grid point 368 (69/84) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( -2.929 0.000 -3.034) 4.218 1.552 ( 2.929 0.000 -3.034) 4.218 1.965 ( -8.936 0.000 0.045) 8.936 1.965 ( 8.936 0.000 0.045) 8.936 2.699 ( -1.135 0.000 -0.143) 1.144 2.699 ( 1.135 0.000 -0.143) 1.144 2.910 ( -1.533 0.000 0.371) 1.578 2.910 ( 1.533 0.000 0.371) 1.578 2.937 ( -5.382 0.000 -0.047) 5.382 2.937 ( 5.382 0.000 -0.047) 5.382 3.764 ( -3.742 0.000 1.590) 4.066 3.764 ( 3.742 0.000 1.590) 4.066 8.236 ( -4.451 0.000 -0.008) 4.451 8.236 ( 4.451 0.000 -0.008) 4.451 8.324 ( -6.141 0.000 0.038) 6.141 8.324 ( 6.141 0.000 0.038) 6.141 9.346 ( -11.971 0.000 0.720) 11.993 9.346 ( 11.971 0.000 0.720) 11.993 ======================= Grid point 375 (70/84) ======================= q-point: ( 0.10 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 7.711 7.711 6.748) 12.824 1.044 ( 10.331 10.331 4.726) 15.356 1.502 ( -1.168 -1.168 3.338) 3.724 1.952 ( 2.817 2.817 -2.468) 4.686 2.043 ( 4.566 4.566 1.027) 6.538 2.271 ( 7.334 7.334 -6.329) 12.151 2.887 ( -4.513 -4.513 -0.434) 6.397 3.047 ( 0.724 0.724 -0.466) 1.125 3.199 ( -7.534 -7.534 1.241) 10.726 3.418 ( 0.168 0.168 0.678) 0.718 3.470 ( 1.537 1.537 -0.367) 2.205 3.913 ( -2.570 -2.570 1.086) 3.794 7.757 ( -1.601 -1.601 0.431) 2.305 8.246 ( 16.352 16.352 -3.900) 23.451 8.303 ( 0.876 0.876 -0.372) 1.293 8.551 ( -3.791 -3.791 0.014) 5.361 8.716 ( 3.140 3.140 0.087) 4.441 10.001 ( -6.580 -6.580 0.980) 9.357 ======================= Grid point 376 (71/84) ======================= q-point: ( 0.20 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 7.994 3.700 8.435) 12.196 1.279 ( 11.384 9.793 4.836) 15.777 1.521 ( 2.534 0.878 -8.098) 8.531 2.029 ( 4.314 2.790 -2.098) 5.550 2.204 ( 11.375 4.036 1.920) 12.222 2.450 ( 8.638 3.328 -1.984) 9.467 2.807 ( -2.923 -3.458 -0.400) 4.545 3.018 ( -4.136 2.073 1.703) 4.930 3.056 ( -4.711 -2.661 -0.923) 5.488 3.374 ( -4.183 3.851 0.678) 5.726 3.517 ( 2.801 -1.408 -1.132) 3.333 3.866 ( -1.809 -4.673 1.805) 5.326 7.782 ( 3.396 -6.896 0.477) 7.701 8.291 ( -0.500 3.857 -0.500) 3.921 8.466 ( -4.565 -6.998 0.073) 8.356 8.607 ( 15.716 11.268 -4.023) 19.751 8.741 ( -1.343 3.910 -0.072) 4.135 9.848 ( -7.061 -3.698 1.867) 8.187 ======================= Grid point 377 (72/84) ======================= q-point: ( 0.30 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 6.786 2.630 6.871) 10.009 1.528 ( 11.144 6.364 0.577) 12.846 1.578 ( 3.642 3.146 -8.835) 10.061 2.114 ( 3.206 2.977 -1.089) 4.509 2.482 ( 13.496 2.451 2.531) 13.948 2.597 ( 5.140 0.298 -1.615) 5.396 2.770 ( -0.600 -2.983 -0.140) 3.046 2.915 ( -4.300 -1.777 2.333) 5.205 2.996 ( -1.784 4.842 -1.672) 5.424 3.258 ( -6.618 4.389 0.524) 7.958 3.584 ( 3.598 -1.817 -1.042) 4.163 3.832 ( -1.628 -5.093 2.225) 5.791 7.876 ( 5.173 -9.227 0.405) 10.586 8.282 ( -0.081 2.845 -0.299) 2.862 8.355 ( -6.136 -8.941 0.050) 10.844 8.654 ( -6.147 3.025 0.052) 6.851 8.906 ( 13.054 9.962 -3.121) 16.715 9.721 ( -5.556 -0.406 2.340) 6.043 ======================= Grid point 378 (73/84) ======================= q-point: ( 0.40 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 5.718 1.780 1.565) 6.190 1.594 ( 0.271 1.707 -6.865) 7.079 1.799 ( 11.778 5.709 0.934) 13.122 2.131 ( -2.284 3.658 -0.170) 4.316 2.672 ( 2.702 -0.050 -1.652) 3.167 2.699 ( 5.837 1.856 1.925) 6.420 2.783 ( 1.636 -2.754 0.457) 3.236 2.857 ( -0.827 -2.745 0.115) 2.869 2.983 ( 0.407 5.212 0.097) 5.229 3.115 ( -6.521 3.947 -0.218) 7.626 3.662 ( 3.770 -1.863 0.119) 4.207 3.792 ( -2.295 -4.031 2.180) 5.126 7.984 ( 4.999 -9.562 0.290) 10.794 8.217 ( -6.698 -9.152 0.056) 11.342 8.304 ( 2.421 1.877 -0.195) 3.070 8.514 ( -6.728 1.645 0.026) 6.926 9.166 ( 11.993 7.978 -1.359) 14.469 9.590 ( -7.468 2.566 1.837) 8.107 ======================= Grid point 379 (74/84) ======================= q-point: (-0.50 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( -2.971 1.378 -2.944) 4.404 1.567 ( 2.971 1.378 -2.944) 4.404 2.015 ( -8.458 4.425 0.414) 9.555 2.015 ( 8.458 4.425 0.414) 9.555 2.720 ( -1.824 1.650 -0.409) 2.494 2.720 ( 1.824 1.650 -0.409) 2.494 2.839 ( -2.714 -3.718 0.995) 4.710 2.839 ( 2.714 -3.718 0.995) 4.710 3.014 ( -2.890 4.526 -0.563) 5.400 3.014 ( 2.890 4.526 -0.563) 5.400 3.735 ( -3.133 -2.671 1.465) 4.370 3.735 ( 3.133 -2.671 1.465) 4.370 8.089 ( -5.416 -9.022 0.109) 10.523 8.089 ( 5.416 -9.022 0.109) 10.523 8.386 ( -5.311 1.030 -0.017) 5.410 8.386 ( 5.311 1.030 -0.017) 5.410 9.402 ( -10.439 5.395 0.449) 11.759 9.402 ( 10.439 5.395 0.449) 11.759 ======================= Grid point 387 (75/84) ======================= q-point: ( 0.20 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 5.745 5.745 6.895) 10.657 1.510 ( 11.099 11.099 4.496) 16.327 1.561 ( 2.963 2.963 -8.357) 9.349 2.105 ( 4.161 4.161 -3.216) 6.705 2.341 ( 9.193 9.193 1.284) 13.064 2.533 ( 3.974 3.974 -0.266) 5.626 2.750 ( -1.892 -1.892 -1.002) 2.857 2.942 ( -4.375 -4.375 1.757) 6.432 3.101 ( 1.843 1.843 0.576) 2.670 3.430 ( 0.341 0.341 -0.195) 0.520 3.497 ( 0.354 0.354 -1.220) 1.319 3.753 ( -5.149 -5.149 1.611) 7.457 7.703 ( -0.808 -0.808 0.653) 1.316 8.306 ( -1.111 -1.111 -0.418) 1.626 8.319 ( -7.059 -7.059 0.109) 9.984 8.755 ( -2.553 -2.553 0.232) 3.618 8.893 ( 13.724 13.724 -4.134) 19.845 9.774 ( -2.761 -2.761 2.151) 4.458 ======================= Grid point 388 (76/84) ======================= q-point: ( 0.30 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 5.715 4.200 3.783) 8.038 1.620 ( 2.468 3.589 -7.234) 8.444 1.735 ( 10.388 9.716 3.348) 14.613 2.190 ( 3.605 3.961 -2.698) 5.997 2.563 ( 10.474 5.176 2.599) 11.969 2.595 ( 2.214 -0.720 -0.185) 2.336 2.737 ( 1.033 0.229 -1.842) 2.124 2.862 ( -3.409 -2.563 1.112) 4.407 3.111 ( -0.443 5.166 0.944) 5.270 3.360 ( -6.368 4.983 -0.049) 8.086 3.542 ( 3.265 -1.829 -1.269) 3.951 3.687 ( -1.184 -8.397 1.660) 8.641 7.731 ( 3.006 -4.499 0.471) 5.431 8.170 ( -7.134 -8.636 0.123) 11.202 8.277 ( -1.226 -2.451 -0.252) 2.752 8.639 ( -7.690 -4.474 0.005) 8.896 9.157 ( 11.569 12.829 -3.032) 17.539 9.733 ( -1.709 1.756 2.057) 3.199 ======================= Grid point 389 (77/84) ======================= q-point: ( 0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 4.778 2.996 0.197) 5.643 1.645 ( -0.274 3.060 -5.260) 6.091 1.948 ( 9.805 7.908 2.468) 12.836 2.224 ( -1.240 4.802 -0.607) 4.996 2.622 ( 2.178 -4.577 -0.696) 5.116 2.739 ( 5.009 1.389 4.167) 6.662 2.790 ( -3.414 -2.066 -0.943) 4.100 2.807 ( 4.553 4.194 -2.186) 6.565 3.099 ( -0.372 5.641 1.425) 5.830 3.212 ( -6.624 5.031 -1.192) 8.403 3.612 ( 3.040 -2.806 -0.094) 4.138 3.677 ( -0.321 -6.615 1.623) 6.819 7.811 ( 4.380 -6.777 0.255) 8.073 8.027 ( -6.361 -8.732 0.044) 10.804 8.272 ( 1.158 -4.103 -0.082) 4.264 8.471 ( -7.728 -5.451 0.041) 9.457 9.378 ( 9.658 11.380 -1.676) 15.020 9.677 ( -4.089 5.469 1.246) 6.941 ======================= Grid point 390 (78/84) ======================= q-point: (-0.50 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( -3.090 2.576 -2.770) 4.884 1.609 ( 3.090 2.576 -2.770) 4.884 2.130 ( -7.215 6.114 1.369) 9.556 2.130 ( 7.215 6.114 1.369) 9.556 2.697 ( -4.461 -4.813 -1.550) 6.743 2.697 ( 4.461 -4.813 -1.550) 6.743 2.831 ( -2.576 3.844 2.126) 5.092 2.831 ( 2.576 3.844 2.126) 5.092 3.116 ( -2.509 5.161 -0.966) 5.819 3.116 ( 2.509 5.161 -0.966) 5.819 3.660 ( -1.514 -4.335 1.053) 4.711 3.660 ( 1.514 -4.335 1.053) 4.711 7.909 ( -5.068 -7.969 0.077) 9.444 7.909 ( 5.068 -7.969 0.077) 9.444 8.336 ( -4.952 -5.358 0.039) 7.296 8.336 ( 4.952 -5.358 0.039) 7.296 9.557 ( -7.334 8.786 -0.133) 11.446 9.557 ( 7.334 8.786 -0.133) 11.446 ======================= Grid point 399 (79/84) ======================= q-point: ( 0.30 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 4.387 4.387 0.900) 6.269 1.689 ( 2.520 2.520 -5.399) 6.469 1.931 ( 8.853 8.853 4.866) 13.433 2.269 ( 3.431 3.431 -4.367) 6.528 2.554 ( -2.554 -2.554 2.005) 4.131 2.682 ( 4.520 4.520 4.258) 7.680 2.784 ( 2.433 2.433 -3.774) 5.107 2.826 ( 1.235 1.235 -0.820) 1.930 3.190 ( 2.236 2.236 2.430) 3.988 3.445 ( 0.393 0.393 -1.895) 1.975 3.496 ( -3.771 -3.771 3.196) 6.217 3.539 ( -1.274 -1.274 -1.893) 2.613 7.683 ( -0.371 -0.371 0.232) 0.573 8.000 ( -7.555 -7.555 0.068) 10.685 8.212 ( -3.160 -3.160 -0.026) 4.469 8.494 ( -8.524 -8.524 -0.051) 12.055 9.408 ( 10.907 10.907 -2.625) 15.647 9.779 ( 1.987 1.987 1.484) 3.178 ======================= Grid point 400 (80/84) ======================= q-point: ( 0.40 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 4.031 3.556 -1.160) 5.499 1.710 ( -0.567 2.856 -3.975) 4.927 2.104 ( 7.722 6.711 4.612) 11.222 2.315 ( 0.009 3.786 -2.340) 4.451 2.514 ( -0.033 -5.320 0.893) 5.394 2.680 ( -4.154 -4.953 -1.404) 6.615 2.840 ( 4.982 4.919 2.218) 7.344 2.929 ( 4.535 6.582 -1.473) 8.128 3.207 ( -0.188 4.394 3.000) 5.324 3.312 ( -6.455 4.133 -1.170) 7.754 3.535 ( 2.421 -6.300 0.075) 6.750 3.555 ( 1.238 -2.465 -0.336) 2.779 7.703 ( 2.118 -3.534 -0.012) 4.120 7.861 ( -5.639 -7.047 -0.076) 9.026 8.167 ( -0.739 -5.294 0.070) 5.346 8.318 ( -7.625 -8.315 -0.010) 11.282 9.606 ( 7.977 9.928 -1.810) 12.863 9.794 ( -0.839 5.141 0.539) 5.237 ======================= Grid point 401 (81/84) ======================= q-point: (-0.50 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( -3.056 3.158 -2.704) 5.160 1.670 ( 3.056 3.158 -2.704) 5.160 2.248 ( -5.734 4.745 2.866) 7.975 2.248 ( 5.734 4.745 2.866) 7.975 2.575 ( -4.967 -6.184 -2.715) 8.383 2.575 ( 4.967 -6.184 -2.715) 8.383 2.941 ( -3.416 6.022 2.212) 7.269 2.941 ( 3.416 6.022 2.212) 7.269 3.222 ( -2.378 4.684 -0.375) 5.266 3.222 ( 2.378 4.684 -0.375) 5.266 3.566 ( -0.444 -4.364 0.072) 4.387 3.566 ( 0.444 -4.364 0.072) 4.387 7.764 ( -3.695 -5.713 -0.132) 6.805 7.764 ( 3.696 -5.713 -0.132) 6.805 8.196 ( -3.741 -7.191 0.058) 8.106 8.196 ( 3.741 -7.191 0.058) 8.106 9.738 ( -4.576 7.922 -0.662) 9.172 9.738 ( 4.576 7.922 -0.662) 9.172 ======================= Grid point 411 (82/84) ======================= q-point: ( 0.40 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 3.550 3.550 -2.126) 5.452 1.750 ( 0.685 0.685 -3.337) 3.475 2.222 ( 4.655 4.655 6.379) 9.167 2.382 ( 2.082 2.082 -6.368) 7.015 2.413 ( -3.554 -3.554 5.071) 7.140 2.568 ( -5.442 -5.442 -4.706) 9.021 2.958 ( 5.987 5.987 2.843) 8.931 3.052 ( 4.292 4.292 -0.454) 6.087 3.269 ( 1.353 1.353 4.533) 4.920 3.344 ( -2.001 -2.001 1.685) 3.294 3.462 ( 0.373 0.373 -3.845) 3.881 3.516 ( -1.280 -1.280 -1.035) 2.085 7.661 ( -0.603 -0.603 -0.277) 0.897 7.740 ( -4.454 -4.454 -0.286) 6.305 8.076 ( -2.876 -2.876 0.101) 4.068 8.157 ( -6.584 -6.584 -0.007) 9.312 9.779 ( 6.429 6.429 -1.585) 9.229 9.872 ( 1.972 1.972 -0.242) 2.800 ======================= Grid point 412 (83/84) ======================= q-point: (-0.50 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( -2.241 2.639 -2.831) 4.472 1.733 ( 2.241 2.639 -2.831) 4.472 2.312 ( -4.346 1.092 5.642) 7.205 2.312 ( 4.346 1.092 5.642) 7.205 2.465 ( -4.272 -3.564 -5.701) 7.966 2.465 ( 4.272 -3.564 -5.701) 7.966 3.065 ( -3.279 5.390 2.105) 6.651 3.065 ( 3.279 5.390 2.105) 6.651 3.293 ( -1.905 1.618 2.543) 3.565 3.293 ( 1.905 1.618 2.543) 3.565 3.492 ( -1.402 -2.370 -2.530) 3.739 3.492 ( 1.402 -2.370 -2.530) 3.739 7.675 ( -1.860 -2.827 -0.393) 3.407 7.675 ( 1.860 -2.827 -0.393) 3.407 8.064 ( -1.961 -4.925 0.056) 5.301 8.064 ( 1.961 -4.925 0.056) 5.301 9.870 ( -2.237 4.438 -1.012) 5.072 9.870 ( 2.237 4.438 -1.012) 5.072 ======================= Grid point 428 (84/84) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 0.000 0.000 -2.952) 2.952 1.764 ( 0.000 0.000 -2.952) 2.952 2.311 ( 0.000 0.000 6.455) 6.455 2.311 ( 0.000 0.000 6.455) 6.455 2.435 ( 0.000 0.000 -6.621) 6.621 2.435 ( 0.000 0.000 -6.621) 6.621 3.133 ( -0.000 -0.000 1.486) 1.486 3.133 ( 0.000 0.000 1.486) 1.486 3.297 ( 0.000 0.000 5.455) 5.455 3.297 ( 0.000 0.000 5.455) 5.455 3.471 ( 0.000 0.000 -4.687) 4.687 3.471 ( 0.000 0.000 -4.687) 4.687 7.646 ( 0.000 0.000 -0.519) 0.519 7.646 ( 0.000 0.000 -0.518) 0.518 8.010 ( 0.000 0.000 0.061) 0.061 8.010 ( 0.000 0.000 0.061) 0.061 9.917 ( 0.000 0.000 -1.136) 1.136 9.917 ( 0.000 0.000 -1.136) 1.136 =================== 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 3/12600 10.0 315.664 315.664 518.837 0.000 0.000 0.000 3/12600 20.0 106.244 106.244 76.216 0.000 0.000 0.000 3/12600 30.0 45.118 45.118 25.002 0.000 0.000 0.000 3/12600 40.0 28.270 28.270 14.339 0.000 0.000 0.000 3/12600 50.0 20.927 20.927 10.311 0.000 0.000 0.000 3/12600 60.0 16.686 16.686 8.163 0.000 0.000 0.000 3/12600 70.0 13.856 13.856 6.785 0.000 0.000 0.000 3/12600 80.0 11.828 11.828 5.810 0.000 0.000 0.000 3/12600 90.0 10.310 10.310 5.081 0.000 0.000 0.000 3/12600 100.0 9.137 9.137 4.516 0.000 0.000 0.000 3/12600 110.0 8.208 8.208 4.065 0.000 0.000 0.000 3/12600 120.0 7.456 7.456 3.698 0.000 0.000 0.000 3/12600 130.0 6.834 6.834 3.394 0.000 0.000 0.000 3/12600 140.0 6.313 6.313 3.137 0.000 0.000 0.000 3/12600 150.0 5.870 5.870 2.918 0.000 0.000 0.000 3/12600 160.0 5.487 5.487 2.729 0.000 0.000 0.000 3/12600 170.0 5.154 5.154 2.564 0.000 0.000 0.000 3/12600 180.0 4.862 4.862 2.418 0.000 0.000 0.000 3/12600 190.0 4.602 4.602 2.289 0.000 0.000 0.000 3/12600 200.0 4.370 4.370 2.173 0.000 0.000 0.000 3/12600 210.0 4.161 4.161 2.069 0.000 0.000 0.000 3/12600 220.0 3.973 3.973 1.975 0.000 0.000 0.000 3/12600 230.0 3.801 3.801 1.889 0.000 0.000 0.000 3/12600 240.0 3.645 3.645 1.811 0.000 0.000 0.000 3/12600 250.0 3.501 3.501 1.739 0.000 0.000 0.000 3/12600 260.0 3.369 3.369 1.673 0.000 0.000 0.000 3/12600 270.0 3.246 3.246 1.612 0.000 0.000 0.000 3/12600 280.0 3.133 3.133 1.555 0.000 0.000 0.000 3/12600 290.0 3.028 3.028 1.502 0.000 0.000 0.000 3/12600 300.0 2.929 2.929 1.453 0.000 0.000 0.000 3/12600 310.0 2.837 2.837 1.407 0.000 0.000 0.000 3/12600 320.0 2.751 2.751 1.364 0.000 0.000 0.000 3/12600 330.0 2.670 2.670 1.324 0.000 0.000 0.000 3/12600 340.0 2.594 2.594 1.286 0.000 0.000 0.000 3/12600 350.0 2.522 2.522 1.250 0.000 0.000 0.000 3/12600 360.0 2.454 2.454 1.216 0.000 0.000 0.000 3/12600 370.0 2.390 2.390 1.184 0.000 0.000 0.000 3/12600 380.0 2.329 2.329 1.153 0.000 0.000 0.000 3/12600 390.0 2.271 2.271 1.124 0.000 0.000 0.000 3/12600 400.0 2.217 2.217 1.097 0.000 0.000 0.000 3/12600 410.0 2.164 2.164 1.071 0.000 0.000 0.000 3/12600 420.0 2.114 2.114 1.046 0.000 0.000 0.000 3/12600 430.0 2.067 2.067 1.022 0.000 0.000 0.000 3/12600 440.0 2.022 2.022 1.000 0.000 0.000 0.000 3/12600 450.0 1.978 1.978 0.978 0.000 0.000 0.000 3/12600 460.0 1.937 1.937 0.957 0.000 0.000 0.000 3/12600 470.0 1.897 1.897 0.937 0.000 0.000 0.000 3/12600 480.0 1.859 1.859 0.918 0.000 0.000 0.000 3/12600 490.0 1.822 1.822 0.900 0.000 0.000 0.000 3/12600 500.0 1.787 1.787 0.883 0.000 0.000 0.000 3/12600 510.0 1.753 1.753 0.866 0.000 0.000 0.000 3/12600 520.0 1.721 1.721 0.850 0.000 0.000 0.000 3/12600 530.0 1.689 1.689 0.834 0.000 0.000 0.000 3/12600 540.0 1.659 1.659 0.819 0.000 0.000 0.000 3/12600 550.0 1.630 1.630 0.804 0.000 0.000 0.000 3/12600 560.0 1.602 1.602 0.790 0.000 0.000 0.000 3/12600 570.0 1.575 1.575 0.777 0.000 0.000 0.000 3/12600 580.0 1.548 1.548 0.764 0.000 0.000 0.000 3/12600 590.0 1.523 1.523 0.751 0.000 0.000 0.000 3/12600 600.0 1.499 1.499 0.739 0.000 0.000 0.000 3/12600 610.0 1.475 1.475 0.727 0.000 0.000 0.000 3/12600 620.0 1.452 1.452 0.716 0.000 0.000 0.000 3/12600 630.0 1.430 1.430 0.705 0.000 0.000 0.000 3/12600 640.0 1.408 1.408 0.694 0.000 0.000 0.000 3/12600 650.0 1.387 1.387 0.683 0.000 0.000 0.000 3/12600 660.0 1.367 1.367 0.673 0.000 0.000 0.000 3/12600 670.0 1.347 1.347 0.664 0.000 0.000 0.000 3/12600 680.0 1.328 1.328 0.654 0.000 0.000 0.000 3/12600 690.0 1.309 1.309 0.645 0.000 0.000 0.000 3/12600 700.0 1.291 1.291 0.636 0.000 0.000 0.000 3/12600 710.0 1.274 1.274 0.627 0.000 0.000 0.000 3/12600 720.0 1.256 1.256 0.618 0.000 0.000 0.000 3/12600 730.0 1.240 1.240 0.610 0.000 0.000 0.000 3/12600 740.0 1.224 1.224 0.602 0.000 0.000 0.000 3/12600 750.0 1.208 1.208 0.594 0.000 0.000 0.000 3/12600 760.0 1.192 1.192 0.587 0.000 0.000 0.000 3/12600 770.0 1.177 1.177 0.579 0.000 0.000 0.000 3/12600 780.0 1.163 1.163 0.572 0.000 0.000 0.000 3/12600 790.0 1.148 1.148 0.565 0.000 0.000 0.000 3/12600 800.0 1.135 1.135 0.558 0.000 0.000 0.000 3/12600 810.0 1.121 1.121 0.551 0.000 0.000 0.000 3/12600 820.0 1.108 1.108 0.545 0.000 0.000 0.000 3/12600 830.0 1.095 1.095 0.538 0.000 0.000 0.000 3/12600 840.0 1.082 1.082 0.532 0.000 0.000 0.000 3/12600 850.0 1.070 1.070 0.526 0.000 0.000 0.000 3/12600 860.0 1.058 1.058 0.520 0.000 0.000 0.000 3/12600 870.0 1.046 1.046 0.514 0.000 0.000 0.000 3/12600 880.0 1.034 1.034 0.508 0.000 0.000 0.000 3/12600 890.0 1.023 1.023 0.503 0.000 0.000 0.000 3/12600 900.0 1.012 1.012 0.497 0.000 0.000 0.000 3/12600 910.0 1.001 1.001 0.492 0.000 0.000 0.000 3/12600 920.0 0.991 0.991 0.487 0.000 0.000 0.000 3/12600 930.0 0.980 0.980 0.482 0.000 0.000 0.000 3/12600 940.0 0.970 0.970 0.476 0.000 0.000 0.000 3/12600 950.0 0.960 0.960 0.472 0.000 0.000 0.000 3/12600 960.0 0.951 0.951 0.467 0.000 0.000 0.000 3/12600 970.0 0.941 0.941 0.462 0.000 0.000 0.000 3/12600 980.0 0.932 0.932 0.457 0.000 0.000 0.000 3/12600 990.0 0.923 0.923 0.453 0.000 0.000 0.000 3/12600 1000.0 0.914 0.914 0.448 0.000 0.000 0.000 3/12600 Thermal conductivity related properties were written into "kappa-m10107.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:14:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|