----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:45:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 4.078228480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.078228480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.294313560000001 Atomic positions (fractional): *1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 2 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 *3 I 0.50000000000000 0.00000000000000 0.66883591672503 126.904 4 I 0.00000000000000 0.50000000000000 0.33116408327497 126.904 *5 Th 0.00000000000000 0.50000000000000 0.87776339059936 232.038 6 Th 0.50000000000000 0.00000000000000 0.12223660940064 232.038 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.078228480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.078228480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.294313560000001 Atomic positions (fractional): *1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 1 2 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 2 *3 I 0.50000000000000 0.00000000000000 0.66883591672503 126.904 > 3 4 I 0.00000000000000 0.50000000000000 0.33116408327497 126.904 > 4 *5 Th 0.00000000000000 0.50000000000000 0.87776339059936 232.038 > 5 6 Th 0.50000000000000 0.00000000000000 0.12223660940064 232.038 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.234685440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.234685440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.588627120000002 Atomic positions (fractional): *1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 1 2 N 0.33333333333333 0.00000000000000 0.00000000000000 14.007 > 1 3 N 0.66666666666667 0.00000000000000 0.00000000000000 14.007 > 1 4 N 0.00000000000000 0.33333333333333 0.00000000000000 14.007 > 1 5 N 0.33333333333333 0.33333333333333 0.00000000000000 14.007 > 1 6 N 0.66666666666667 0.33333333333333 0.00000000000000 14.007 > 1 7 N 0.00000000000000 0.66666666666667 0.00000000000000 14.007 > 1 8 N 0.33333333333333 0.66666666666667 0.00000000000000 14.007 > 1 9 N 0.66666666666667 0.66666666666667 0.00000000000000 14.007 > 1 10 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 1 11 N 0.33333333333333 0.00000000000000 0.50000000000000 14.007 > 1 12 N 0.66666666666667 0.00000000000000 0.50000000000000 14.007 > 1 13 N 0.00000000000000 0.33333333333333 0.50000000000000 14.007 > 1 14 N 0.33333333333333 0.33333333333333 0.50000000000000 14.007 > 1 15 N 0.66666666666667 0.33333333333333 0.50000000000000 14.007 > 1 16 N 0.00000000000000 0.66666666666667 0.50000000000000 14.007 > 1 17 N 0.33333333333333 0.66666666666667 0.50000000000000 14.007 > 1 18 N 0.66666666666667 0.66666666666667 0.50000000000000 14.007 > 1 19 N 0.16666666666667 0.16666666666667 0.00000000000000 14.007 > 2 20 N 0.50000000000000 0.16666666666667 0.00000000000000 14.007 > 2 21 N 0.83333333333333 0.16666666666667 0.00000000000000 14.007 > 2 22 N 0.16666666666667 0.50000000000000 0.00000000000000 14.007 > 2 23 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 2 24 N 0.83333333333333 0.50000000000000 0.00000000000000 14.007 > 2 25 N 0.16666666666667 0.83333333333333 0.00000000000000 14.007 > 2 26 N 0.50000000000000 0.83333333333333 0.00000000000000 14.007 > 2 27 N 0.83333333333333 0.83333333333333 0.00000000000000 14.007 > 2 28 N 0.16666666666667 0.16666666666667 0.50000000000000 14.007 > 2 29 N 0.50000000000000 0.16666666666667 0.50000000000000 14.007 > 2 30 N 0.83333333333333 0.16666666666667 0.50000000000000 14.007 > 2 31 N 0.16666666666667 0.50000000000000 0.50000000000000 14.007 > 2 32 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 2 33 N 0.83333333333333 0.50000000000000 0.50000000000000 14.007 > 2 34 N 0.16666666666667 0.83333333333333 0.50000000000000 14.007 > 2 35 N 0.50000000000000 0.83333333333333 0.50000000000000 14.007 > 2 36 N 0.83333333333333 0.83333333333333 0.50000000000000 14.007 > 2 *37 I 0.16666666666667 0.00000000000000 0.33441795836251 126.904 > 3 38 I 0.50000000000000 0.00000000000000 0.33441795836251 126.904 > 3 39 I 0.83333333333333 0.00000000000000 0.33441795836251 126.904 > 3 40 I 0.16666666666667 0.33333333333333 0.33441795836251 126.904 > 3 41 I 0.50000000000000 0.33333333333333 0.33441795836251 126.904 > 3 42 I 0.83333333333333 0.33333333333333 0.33441795836251 126.904 > 3 43 I 0.16666666666667 0.66666666666667 0.33441795836251 126.904 > 3 44 I 0.50000000000000 0.66666666666667 0.33441795836251 126.904 > 3 45 I 0.83333333333333 0.66666666666667 0.33441795836251 126.904 > 3 46 I 0.16666666666667 0.00000000000000 0.83441795836251 126.904 > 3 47 I 0.50000000000000 0.00000000000000 0.83441795836251 126.904 > 3 48 I 0.83333333333333 0.00000000000000 0.83441795836251 126.904 > 3 49 I 0.16666666666667 0.33333333333333 0.83441795836251 126.904 > 3 50 I 0.50000000000000 0.33333333333333 0.83441795836251 126.904 > 3 51 I 0.83333333333333 0.33333333333333 0.83441795836251 126.904 > 3 52 I 0.16666666666667 0.66666666666667 0.83441795836251 126.904 > 3 53 I 0.50000000000000 0.66666666666667 0.83441795836251 126.904 > 3 54 I 0.83333333333333 0.66666666666667 0.83441795836251 126.904 > 3 55 I 0.00000000000000 0.16666666666667 0.16558204163749 126.904 > 4 56 I 0.33333333333333 0.16666666666667 0.16558204163749 126.904 > 4 57 I 0.66666666666667 0.16666666666667 0.16558204163749 126.904 > 4 58 I 0.00000000000000 0.50000000000000 0.16558204163749 126.904 > 4 59 I 0.33333333333333 0.50000000000000 0.16558204163749 126.904 > 4 60 I 0.66666666666667 0.50000000000000 0.16558204163749 126.904 > 4 61 I 0.00000000000000 0.83333333333333 0.16558204163749 126.904 > 4 62 I 0.33333333333333 0.83333333333333 0.16558204163749 126.904 > 4 63 I 0.66666666666667 0.83333333333333 0.16558204163749 126.904 > 4 64 I 0.00000000000000 0.16666666666667 0.66558204163749 126.904 > 4 65 I 0.33333333333333 0.16666666666667 0.66558204163749 126.904 > 4 66 I 0.66666666666667 0.16666666666667 0.66558204163749 126.904 > 4 67 I 0.00000000000000 0.50000000000000 0.66558204163749 126.904 > 4 68 I 0.33333333333333 0.50000000000000 0.66558204163749 126.904 > 4 69 I 0.66666666666667 0.50000000000000 0.66558204163749 126.904 > 4 70 I 0.00000000000000 0.83333333333333 0.66558204163749 126.904 > 4 71 I 0.33333333333333 0.83333333333333 0.66558204163749 126.904 > 4 72 I 0.66666666666667 0.83333333333333 0.66558204163749 126.904 > 4 *73 Th 0.00000000000000 0.16666666666667 0.43888169529968 232.038 > 5 74 Th 0.33333333333333 0.16666666666667 0.43888169529968 232.038 > 5 75 Th 0.66666666666667 0.16666666666667 0.43888169529968 232.038 > 5 76 Th 0.00000000000000 0.50000000000000 0.43888169529968 232.038 > 5 77 Th 0.33333333333333 0.50000000000000 0.43888169529968 232.038 > 5 78 Th 0.66666666666667 0.50000000000000 0.43888169529968 232.038 > 5 79 Th 0.00000000000000 0.83333333333333 0.43888169529968 232.038 > 5 80 Th 0.33333333333333 0.83333333333333 0.43888169529968 232.038 > 5 81 Th 0.66666666666667 0.83333333333333 0.43888169529968 232.038 > 5 82 Th 0.00000000000000 0.16666666666667 0.93888169529968 232.038 > 5 83 Th 0.33333333333333 0.16666666666667 0.93888169529968 232.038 > 5 84 Th 0.66666666666667 0.16666666666667 0.93888169529968 232.038 > 5 85 Th 0.00000000000000 0.50000000000000 0.93888169529968 232.038 > 5 86 Th 0.33333333333333 0.50000000000000 0.93888169529968 232.038 > 5 87 Th 0.66666666666667 0.50000000000000 0.93888169529968 232.038 > 5 88 Th 0.00000000000000 0.83333333333333 0.93888169529968 232.038 > 5 89 Th 0.33333333333333 0.83333333333333 0.93888169529968 232.038 > 5 90 Th 0.66666666666667 0.83333333333333 0.93888169529968 232.038 > 5 91 Th 0.16666666666667 0.00000000000000 0.06111830470032 232.038 > 6 92 Th 0.50000000000000 0.00000000000000 0.06111830470032 232.038 > 6 93 Th 0.83333333333333 0.00000000000000 0.06111830470032 232.038 > 6 94 Th 0.16666666666667 0.33333333333333 0.06111830470032 232.038 > 6 95 Th 0.50000000000000 0.33333333333333 0.06111830470032 232.038 > 6 96 Th 0.83333333333333 0.33333333333333 0.06111830470032 232.038 > 6 97 Th 0.16666666666667 0.66666666666667 0.06111830470032 232.038 > 6 98 Th 0.50000000000000 0.66666666666667 0.06111830470032 232.038 > 6 99 Th 0.83333333333333 0.66666666666667 0.06111830470032 232.038 > 6 100 Th 0.16666666666667 0.00000000000000 0.56111830470032 232.038 > 6 101 Th 0.50000000000000 0.00000000000000 0.56111830470032 232.038 > 6 102 Th 0.83333333333333 0.00000000000000 0.56111830470032 232.038 > 6 103 Th 0.16666666666667 0.33333333333333 0.56111830470032 232.038 > 6 104 Th 0.50000000000000 0.33333333333333 0.56111830470032 232.038 > 6 105 Th 0.83333333333333 0.33333333333333 0.56111830470032 232.038 > 6 106 Th 0.16666666666667 0.66666666666667 0.56111830470032 232.038 > 6 107 Th 0.50000000000000 0.66666666666667 0.56111830470032 232.038 > 6 108 Th 0.83333333333333 0.66666666666667 0.56111830470032 232.038 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.8912187 0.0000000 0.0000000 0.0000000 6.8912187 0.0000000 0.0000000 0.0000000 5.2591677 -------------------------- Born effective charges -------------------------- 1 N -4.4440982 0.0000000 0.0000000 0.0000000 -4.4440982 0.0000000 0.0000000 0.0000000 -2.3035294 2 N -4.4440982 0.0000000 0.0000000 0.0000000 -4.4440982 0.0000000 0.0000000 0.0000000 -2.3035294 3 I -1.6626561 0.0000000 0.0000000 0.0000000 -1.6626561 0.0000000 0.0000000 0.0000000 -0.8818544 4 I -1.6626561 0.0000000 0.0000000 0.0000000 -1.6626561 0.0000000 0.0000000 0.0000000 -0.8818544 5 Th 6.1067543 0.0000000 0.0000000 0.0000000 6.1067543 0.0000000 0.0000000 0.0000000 3.1853838 6 Th 6.1067543 0.0000000 0.0000000 0.0000000 6.1067543 0.0000000 0.0000000 0.0000000 3.1853838 ---------------------------------------------------------------------------- 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: 256 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: 0.132 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.138 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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: 256 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:45:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:45:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.078228480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.078228480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.294313560000001 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 2 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 3 I 0.50000000000000 0.00000000000000 0.66883591672503 126.904 4 I 0.00000000000000 0.50000000000000 0.33116408327497 126.904 5 Th 0.00000000000000 0.50000000000000 0.87776339059936 232.038 6 Th 0.50000000000000 0.00000000000000 0.12223660940064 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.234685440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.234685440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.588627120000002 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 1 2 N 0.33333333333333 0.00000000000000 0.00000000000000 14.007 > 1 3 N 0.66666666666667 0.00000000000000 0.00000000000000 14.007 > 1 4 N 0.00000000000000 0.33333333333333 0.00000000000000 14.007 > 1 5 N 0.33333333333333 0.33333333333333 0.00000000000000 14.007 > 1 6 N 0.66666666666667 0.33333333333333 0.00000000000000 14.007 > 1 7 N 0.00000000000000 0.66666666666667 0.00000000000000 14.007 > 1 8 N 0.33333333333333 0.66666666666667 0.00000000000000 14.007 > 1 9 N 0.66666666666667 0.66666666666667 0.00000000000000 14.007 > 1 10 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 1 11 N 0.33333333333333 0.00000000000000 0.50000000000000 14.007 > 1 12 N 0.66666666666667 0.00000000000000 0.50000000000000 14.007 > 1 13 N 0.00000000000000 0.33333333333333 0.50000000000000 14.007 > 1 14 N 0.33333333333333 0.33333333333333 0.50000000000000 14.007 > 1 15 N 0.66666666666667 0.33333333333333 0.50000000000000 14.007 > 1 16 N 0.00000000000000 0.66666666666667 0.50000000000000 14.007 > 1 17 N 0.33333333333333 0.66666666666667 0.50000000000000 14.007 > 1 18 N 0.66666666666667 0.66666666666667 0.50000000000000 14.007 > 1 19 N 0.16666666666667 0.16666666666667 0.00000000000000 14.007 > 19 20 N 0.50000000000000 0.16666666666667 0.00000000000000 14.007 > 19 21 N 0.83333333333333 0.16666666666667 0.00000000000000 14.007 > 19 22 N 0.16666666666667 0.50000000000000 0.00000000000000 14.007 > 19 23 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 19 24 N 0.83333333333333 0.50000000000000 0.00000000000000 14.007 > 19 25 N 0.16666666666667 0.83333333333333 0.00000000000000 14.007 > 19 26 N 0.50000000000000 0.83333333333333 0.00000000000000 14.007 > 19 27 N 0.83333333333333 0.83333333333333 0.00000000000000 14.007 > 19 28 N 0.16666666666667 0.16666666666667 0.50000000000000 14.007 > 19 29 N 0.50000000000000 0.16666666666667 0.50000000000000 14.007 > 19 30 N 0.83333333333333 0.16666666666667 0.50000000000000 14.007 > 19 31 N 0.16666666666667 0.50000000000000 0.50000000000000 14.007 > 19 32 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 19 33 N 0.83333333333333 0.50000000000000 0.50000000000000 14.007 > 19 34 N 0.16666666666667 0.83333333333333 0.50000000000000 14.007 > 19 35 N 0.50000000000000 0.83333333333333 0.50000000000000 14.007 > 19 36 N 0.83333333333333 0.83333333333333 0.50000000000000 14.007 > 19 37 I 0.16666666666667 0.00000000000000 0.33441795836251 126.904 > 37 38 I 0.50000000000000 0.00000000000000 0.33441795836251 126.904 > 37 39 I 0.83333333333333 0.00000000000000 0.33441795836251 126.904 > 37 40 I 0.16666666666667 0.33333333333333 0.33441795836251 126.904 > 37 41 I 0.50000000000000 0.33333333333333 0.33441795836251 126.904 > 37 42 I 0.83333333333333 0.33333333333333 0.33441795836251 126.904 > 37 43 I 0.16666666666667 0.66666666666667 0.33441795836251 126.904 > 37 44 I 0.50000000000000 0.66666666666667 0.33441795836251 126.904 > 37 45 I 0.83333333333333 0.66666666666667 0.33441795836251 126.904 > 37 46 I 0.16666666666667 0.00000000000000 0.83441795836251 126.904 > 37 47 I 0.50000000000000 0.00000000000000 0.83441795836251 126.904 > 37 48 I 0.83333333333333 0.00000000000000 0.83441795836251 126.904 > 37 49 I 0.16666666666667 0.33333333333333 0.83441795836251 126.904 > 37 50 I 0.50000000000000 0.33333333333333 0.83441795836251 126.904 > 37 51 I 0.83333333333333 0.33333333333333 0.83441795836251 126.904 > 37 52 I 0.16666666666667 0.66666666666667 0.83441795836251 126.904 > 37 53 I 0.50000000000000 0.66666666666667 0.83441795836251 126.904 > 37 54 I 0.83333333333333 0.66666666666667 0.83441795836251 126.904 > 37 55 I 0.00000000000000 0.16666666666667 0.16558204163749 126.904 > 55 56 I 0.33333333333333 0.16666666666667 0.16558204163749 126.904 > 55 57 I 0.66666666666667 0.16666666666667 0.16558204163749 126.904 > 55 58 I 0.00000000000000 0.50000000000000 0.16558204163749 126.904 > 55 59 I 0.33333333333333 0.50000000000000 0.16558204163749 126.904 > 55 60 I 0.66666666666667 0.50000000000000 0.16558204163749 126.904 > 55 61 I 0.00000000000000 0.83333333333333 0.16558204163749 126.904 > 55 62 I 0.33333333333333 0.83333333333333 0.16558204163749 126.904 > 55 63 I 0.66666666666667 0.83333333333333 0.16558204163749 126.904 > 55 64 I 0.00000000000000 0.16666666666667 0.66558204163749 126.904 > 55 65 I 0.33333333333333 0.16666666666667 0.66558204163749 126.904 > 55 66 I 0.66666666666667 0.16666666666667 0.66558204163749 126.904 > 55 67 I 0.00000000000000 0.50000000000000 0.66558204163749 126.904 > 55 68 I 0.33333333333333 0.50000000000000 0.66558204163749 126.904 > 55 69 I 0.66666666666667 0.50000000000000 0.66558204163749 126.904 > 55 70 I 0.00000000000000 0.83333333333333 0.66558204163749 126.904 > 55 71 I 0.33333333333333 0.83333333333333 0.66558204163749 126.904 > 55 72 I 0.66666666666667 0.83333333333333 0.66558204163749 126.904 > 55 73 Th 0.00000000000000 0.16666666666667 0.43888169529968 232.038 > 73 74 Th 0.33333333333333 0.16666666666667 0.43888169529968 232.038 > 73 75 Th 0.66666666666667 0.16666666666667 0.43888169529968 232.038 > 73 76 Th 0.00000000000000 0.50000000000000 0.43888169529968 232.038 > 73 77 Th 0.33333333333333 0.50000000000000 0.43888169529968 232.038 > 73 78 Th 0.66666666666667 0.50000000000000 0.43888169529968 232.038 > 73 79 Th 0.00000000000000 0.83333333333333 0.43888169529968 232.038 > 73 80 Th 0.33333333333333 0.83333333333333 0.43888169529968 232.038 > 73 81 Th 0.66666666666667 0.83333333333333 0.43888169529968 232.038 > 73 82 Th 0.00000000000000 0.16666666666667 0.93888169529968 232.038 > 73 83 Th 0.33333333333333 0.16666666666667 0.93888169529968 232.038 > 73 84 Th 0.66666666666667 0.16666666666667 0.93888169529968 232.038 > 73 85 Th 0.00000000000000 0.50000000000000 0.93888169529968 232.038 > 73 86 Th 0.33333333333333 0.50000000000000 0.93888169529968 232.038 > 73 87 Th 0.66666666666667 0.50000000000000 0.93888169529968 232.038 > 73 88 Th 0.00000000000000 0.83333333333333 0.93888169529968 232.038 > 73 89 Th 0.33333333333333 0.83333333333333 0.93888169529968 232.038 > 73 90 Th 0.66666666666667 0.83333333333333 0.93888169529968 232.038 > 73 91 Th 0.16666666666667 0.00000000000000 0.06111830470032 232.038 > 91 92 Th 0.50000000000000 0.00000000000000 0.06111830470032 232.038 > 91 93 Th 0.83333333333333 0.00000000000000 0.06111830470032 232.038 > 91 94 Th 0.16666666666667 0.33333333333333 0.06111830470032 232.038 > 91 95 Th 0.50000000000000 0.33333333333333 0.06111830470032 232.038 > 91 96 Th 0.83333333333333 0.33333333333333 0.06111830470032 232.038 > 91 97 Th 0.16666666666667 0.66666666666667 0.06111830470032 232.038 > 91 98 Th 0.50000000000000 0.66666666666667 0.06111830470032 232.038 > 91 99 Th 0.83333333333333 0.66666666666667 0.06111830470032 232.038 > 91 100 Th 0.16666666666667 0.00000000000000 0.56111830470032 232.038 > 91 101 Th 0.50000000000000 0.00000000000000 0.56111830470032 232.038 > 91 102 Th 0.83333333333333 0.00000000000000 0.56111830470032 232.038 > 91 103 Th 0.16666666666667 0.33333333333333 0.56111830470032 232.038 > 91 104 Th 0.50000000000000 0.33333333333333 0.56111830470032 232.038 > 91 105 Th 0.83333333333333 0.33333333333333 0.56111830470032 232.038 > 91 106 Th 0.16666666666667 0.66666666666667 0.56111830470032 232.038 > 91 107 Th 0.50000000000000 0.66666666666667 0.56111830470032 232.038 > 91 108 Th 0.83333333333333 0.66666666666667 0.56111830470032 232.038 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.8912187 0.0000000 0.0000000 0.0000000 6.8912187 0.0000000 0.0000000 0.0000000 5.2591677 -------------------------- Born effective charges -------------------------- 1 N -4.4440982 0.0000000 0.0000000 0.0000000 -4.4440982 0.0000000 0.0000000 0.0000000 -2.3035294 2 N -4.4440982 0.0000000 0.0000000 0.0000000 -4.4440982 0.0000000 0.0000000 0.0000000 -2.3035294 3 I -1.6626561 0.0000000 0.0000000 0.0000000 -1.6626561 0.0000000 0.0000000 0.0000000 -0.8818544 4 I -1.6626561 0.0000000 0.0000000 0.0000000 -1.6626561 0.0000000 0.0000000 0.0000000 -0.8818544 5 Th 6.1067543 0.0000000 0.0000000 0.0000000 6.1067543 0.0000000 0.0000000 0.0000000 3.1853838 6 Th 6.1067543 0.0000000 0.0000000 0.0000000 6.1067543 0.0000000 0.0000000 0.0000000 3.1853838 ---------------------------------------------------------------------------- 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 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:45:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:45:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.078228480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.078228480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.294313560000001 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 2 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 3 I 0.50000000000000 0.00000000000000 0.66883591672503 126.904 4 I 0.00000000000000 0.50000000000000 0.33116408327497 126.904 5 Th 0.00000000000000 0.50000000000000 0.87776339059936 232.038 6 Th 0.50000000000000 0.00000000000000 0.12223660940064 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.234685440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.234685440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.588627120000002 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 1 2 N 0.33333333333333 0.00000000000000 0.00000000000000 14.007 > 1 3 N 0.66666666666667 0.00000000000000 0.00000000000000 14.007 > 1 4 N 0.00000000000000 0.33333333333333 0.00000000000000 14.007 > 1 5 N 0.33333333333333 0.33333333333333 0.00000000000000 14.007 > 1 6 N 0.66666666666667 0.33333333333333 0.00000000000000 14.007 > 1 7 N 0.00000000000000 0.66666666666667 0.00000000000000 14.007 > 1 8 N 0.33333333333333 0.66666666666667 0.00000000000000 14.007 > 1 9 N 0.66666666666667 0.66666666666667 0.00000000000000 14.007 > 1 10 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 1 11 N 0.33333333333333 0.00000000000000 0.50000000000000 14.007 > 1 12 N 0.66666666666667 0.00000000000000 0.50000000000000 14.007 > 1 13 N 0.00000000000000 0.33333333333333 0.50000000000000 14.007 > 1 14 N 0.33333333333333 0.33333333333333 0.50000000000000 14.007 > 1 15 N 0.66666666666667 0.33333333333333 0.50000000000000 14.007 > 1 16 N 0.00000000000000 0.66666666666667 0.50000000000000 14.007 > 1 17 N 0.33333333333333 0.66666666666667 0.50000000000000 14.007 > 1 18 N 0.66666666666667 0.66666666666667 0.50000000000000 14.007 > 1 19 N 0.16666666666667 0.16666666666667 0.00000000000000 14.007 > 19 20 N 0.50000000000000 0.16666666666667 0.00000000000000 14.007 > 19 21 N 0.83333333333333 0.16666666666667 0.00000000000000 14.007 > 19 22 N 0.16666666666667 0.50000000000000 0.00000000000000 14.007 > 19 23 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 19 24 N 0.83333333333333 0.50000000000000 0.00000000000000 14.007 > 19 25 N 0.16666666666667 0.83333333333333 0.00000000000000 14.007 > 19 26 N 0.50000000000000 0.83333333333333 0.00000000000000 14.007 > 19 27 N 0.83333333333333 0.83333333333333 0.00000000000000 14.007 > 19 28 N 0.16666666666667 0.16666666666667 0.50000000000000 14.007 > 19 29 N 0.50000000000000 0.16666666666667 0.50000000000000 14.007 > 19 30 N 0.83333333333333 0.16666666666667 0.50000000000000 14.007 > 19 31 N 0.16666666666667 0.50000000000000 0.50000000000000 14.007 > 19 32 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 19 33 N 0.83333333333333 0.50000000000000 0.50000000000000 14.007 > 19 34 N 0.16666666666667 0.83333333333333 0.50000000000000 14.007 > 19 35 N 0.50000000000000 0.83333333333333 0.50000000000000 14.007 > 19 36 N 0.83333333333333 0.83333333333333 0.50000000000000 14.007 > 19 37 I 0.16666666666667 0.00000000000000 0.33441795836251 126.904 > 37 38 I 0.50000000000000 0.00000000000000 0.33441795836251 126.904 > 37 39 I 0.83333333333333 0.00000000000000 0.33441795836251 126.904 > 37 40 I 0.16666666666667 0.33333333333333 0.33441795836251 126.904 > 37 41 I 0.50000000000000 0.33333333333333 0.33441795836251 126.904 > 37 42 I 0.83333333333333 0.33333333333333 0.33441795836251 126.904 > 37 43 I 0.16666666666667 0.66666666666667 0.33441795836251 126.904 > 37 44 I 0.50000000000000 0.66666666666667 0.33441795836251 126.904 > 37 45 I 0.83333333333333 0.66666666666667 0.33441795836251 126.904 > 37 46 I 0.16666666666667 0.00000000000000 0.83441795836251 126.904 > 37 47 I 0.50000000000000 0.00000000000000 0.83441795836251 126.904 > 37 48 I 0.83333333333333 0.00000000000000 0.83441795836251 126.904 > 37 49 I 0.16666666666667 0.33333333333333 0.83441795836251 126.904 > 37 50 I 0.50000000000000 0.33333333333333 0.83441795836251 126.904 > 37 51 I 0.83333333333333 0.33333333333333 0.83441795836251 126.904 > 37 52 I 0.16666666666667 0.66666666666667 0.83441795836251 126.904 > 37 53 I 0.50000000000000 0.66666666666667 0.83441795836251 126.904 > 37 54 I 0.83333333333333 0.66666666666667 0.83441795836251 126.904 > 37 55 I 0.00000000000000 0.16666666666667 0.16558204163749 126.904 > 55 56 I 0.33333333333333 0.16666666666667 0.16558204163749 126.904 > 55 57 I 0.66666666666667 0.16666666666667 0.16558204163749 126.904 > 55 58 I 0.00000000000000 0.50000000000000 0.16558204163749 126.904 > 55 59 I 0.33333333333333 0.50000000000000 0.16558204163749 126.904 > 55 60 I 0.66666666666667 0.50000000000000 0.16558204163749 126.904 > 55 61 I 0.00000000000000 0.83333333333333 0.16558204163749 126.904 > 55 62 I 0.33333333333333 0.83333333333333 0.16558204163749 126.904 > 55 63 I 0.66666666666667 0.83333333333333 0.16558204163749 126.904 > 55 64 I 0.00000000000000 0.16666666666667 0.66558204163749 126.904 > 55 65 I 0.33333333333333 0.16666666666667 0.66558204163749 126.904 > 55 66 I 0.66666666666667 0.16666666666667 0.66558204163749 126.904 > 55 67 I 0.00000000000000 0.50000000000000 0.66558204163749 126.904 > 55 68 I 0.33333333333333 0.50000000000000 0.66558204163749 126.904 > 55 69 I 0.66666666666667 0.50000000000000 0.66558204163749 126.904 > 55 70 I 0.00000000000000 0.83333333333333 0.66558204163749 126.904 > 55 71 I 0.33333333333333 0.83333333333333 0.66558204163749 126.904 > 55 72 I 0.66666666666667 0.83333333333333 0.66558204163749 126.904 > 55 73 Th 0.00000000000000 0.16666666666667 0.43888169529968 232.038 > 73 74 Th 0.33333333333333 0.16666666666667 0.43888169529968 232.038 > 73 75 Th 0.66666666666667 0.16666666666667 0.43888169529968 232.038 > 73 76 Th 0.00000000000000 0.50000000000000 0.43888169529968 232.038 > 73 77 Th 0.33333333333333 0.50000000000000 0.43888169529968 232.038 > 73 78 Th 0.66666666666667 0.50000000000000 0.43888169529968 232.038 > 73 79 Th 0.00000000000000 0.83333333333333 0.43888169529968 232.038 > 73 80 Th 0.33333333333333 0.83333333333333 0.43888169529968 232.038 > 73 81 Th 0.66666666666667 0.83333333333333 0.43888169529968 232.038 > 73 82 Th 0.00000000000000 0.16666666666667 0.93888169529968 232.038 > 73 83 Th 0.33333333333333 0.16666666666667 0.93888169529968 232.038 > 73 84 Th 0.66666666666667 0.16666666666667 0.93888169529968 232.038 > 73 85 Th 0.00000000000000 0.50000000000000 0.93888169529968 232.038 > 73 86 Th 0.33333333333333 0.50000000000000 0.93888169529968 232.038 > 73 87 Th 0.66666666666667 0.50000000000000 0.93888169529968 232.038 > 73 88 Th 0.00000000000000 0.83333333333333 0.93888169529968 232.038 > 73 89 Th 0.33333333333333 0.83333333333333 0.93888169529968 232.038 > 73 90 Th 0.66666666666667 0.83333333333333 0.93888169529968 232.038 > 73 91 Th 0.16666666666667 0.00000000000000 0.06111830470032 232.038 > 91 92 Th 0.50000000000000 0.00000000000000 0.06111830470032 232.038 > 91 93 Th 0.83333333333333 0.00000000000000 0.06111830470032 232.038 > 91 94 Th 0.16666666666667 0.33333333333333 0.06111830470032 232.038 > 91 95 Th 0.50000000000000 0.33333333333333 0.06111830470032 232.038 > 91 96 Th 0.83333333333333 0.33333333333333 0.06111830470032 232.038 > 91 97 Th 0.16666666666667 0.66666666666667 0.06111830470032 232.038 > 91 98 Th 0.50000000000000 0.66666666666667 0.06111830470032 232.038 > 91 99 Th 0.83333333333333 0.66666666666667 0.06111830470032 232.038 > 91 100 Th 0.16666666666667 0.00000000000000 0.56111830470032 232.038 > 91 101 Th 0.50000000000000 0.00000000000000 0.56111830470032 232.038 > 91 102 Th 0.83333333333333 0.00000000000000 0.56111830470032 232.038 > 91 103 Th 0.16666666666667 0.33333333333333 0.56111830470032 232.038 > 91 104 Th 0.50000000000000 0.33333333333333 0.56111830470032 232.038 > 91 105 Th 0.83333333333333 0.33333333333333 0.56111830470032 232.038 > 91 106 Th 0.16666666666667 0.66666666666667 0.56111830470032 232.038 > 91 107 Th 0.50000000000000 0.66666666666667 0.56111830470032 232.038 > 91 108 Th 0.83333333333333 0.66666666666667 0.56111830470032 232.038 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.8912187 0.0000000 0.0000000 0.0000000 6.8912187 0.0000000 0.0000000 0.0000000 5.2591677 -------------------------- Born effective charges -------------------------- 1 N -4.4440982 0.0000000 0.0000000 0.0000000 -4.4440982 0.0000000 0.0000000 0.0000000 -2.3035294 2 N -4.4440982 0.0000000 0.0000000 0.0000000 -4.4440982 0.0000000 0.0000000 0.0000000 -2.3035294 3 I -1.6626561 0.0000000 0.0000000 0.0000000 -1.6626561 0.0000000 0.0000000 0.0000000 -0.8818544 4 I -1.6626561 0.0000000 0.0000000 0.0000000 -1.6626561 0.0000000 0.0000000 0.0000000 -0.8818544 5 Th 6.1067543 0.0000000 0.0000000 0.0000000 6.1067543 0.0000000 0.0000000 0.0000000 3.1853838 6 Th 6.1067543 0.0000000 0.0000000 0.0000000 6.1067543 0.0000000 0.0000000 0.0000000 3.1853838 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 12 12 5 ] 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: 0.77, Number of G-points: 299, Lambda: 0.20 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: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.755 ( 0.000 -0.000 -0.000) 0.000 1.755 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 -0.000) 0.000 1.894 ( -0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.891 ( 0.000 0.000 0.000) 0.000 3.529 ( 0.000 0.000 -0.000) 0.000 3.529 ( 0.000 0.000 0.000) 0.000 5.364 ( 0.000 0.000 0.000) 0.000 11.342 ( 0.000 -0.000 0.000) 0.000 11.342 ( 0.000 0.000 0.000) 0.000 11.415 ( 0.000 0.000 0.000) 0.000 16.205 ( 0.000 0.000 0.000) 0.000 16.205 ( 0.000 0.000 0.000) 0.000 16.943 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.274 ( 15.711 0.000 0.000) 15.711 0.570 ( 26.648 0.000 0.000) 26.648 0.830 ( 38.805 0.000 0.000) 38.805 1.747 ( -0.738 0.000 0.000) 0.738 1.837 ( 7.516 0.000 0.000) 7.516 1.911 ( 1.865 0.000 0.000) 1.865 2.320 ( -5.147 0.000 0.000) 5.147 2.725 ( 10.385 0.000 0.000) 10.385 2.831 ( -4.648 0.000 0.000) 4.648 3.514 ( -1.510 0.000 0.000) 1.510 3.712 ( 16.060 0.000 0.000) 16.060 5.310 ( -4.939 0.000 0.000) 4.939 11.412 ( -0.180 0.000 0.000) 0.180 11.441 ( 9.626 0.000 0.000) 9.626 15.881 ( -27.399 0.000 0.000) 27.399 16.135 ( -6.843 0.000 0.000) 6.843 16.240 ( 14.248 0.000 0.000) 14.248 17.120 ( 13.309 0.000 0.000) 13.309 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 20.424 0.000 0.000) 20.424 1.061 ( 20.659 0.000 0.000) 20.659 1.550 ( 30.868 0.000 0.000) 30.868 1.726 ( -1.277 0.000 0.000) 1.277 1.981 ( 5.443 0.000 0.000) 5.443 2.031 ( 10.639 0.000 0.000) 10.639 2.235 ( -3.106 0.000 0.000) 3.106 2.733 ( -4.640 0.000 0.000) 4.640 2.953 ( 11.162 0.000 0.000) 11.162 3.467 ( -3.034 0.000 0.000) 3.034 4.109 ( 21.261 0.000 0.000) 21.261 5.189 ( -6.068 0.000 0.000) 6.068 11.415 ( 0.691 0.000 0.000) 0.691 11.728 ( 18.246 0.000 0.000) 18.246 15.194 ( -38.401 0.000 0.000) 38.401 15.927 ( -13.388 0.000 0.000) 13.388 16.594 ( 18.520 0.000 0.000) 18.520 17.398 ( 13.009 0.000 0.000) 13.009 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 22.571 0.000 0.000) 22.571 1.386 ( 11.007 0.000 0.000) 11.007 1.697 ( -1.495 0.000 0.000) 1.495 2.070 ( 19.471 0.000 0.000) 19.471 2.152 ( 11.337 0.000 0.000) 11.337 2.195 ( -0.412 0.000 0.000) 0.412 2.239 ( 8.983 0.000 0.000) 8.983 2.652 ( -2.964 0.000 0.000) 2.964 3.142 ( 6.165 0.000 0.000) 6.165 3.389 ( -4.615 0.000 0.000) 4.615 4.538 ( 19.968 0.000 0.000) 19.968 5.101 ( -1.747 0.000 0.000) 1.747 11.453 ( 3.406 0.000 0.000) 3.406 12.174 ( 25.006 0.000 0.000) 25.006 14.362 ( -41.865 0.000 0.000) 41.865 15.592 ( -19.350 0.000 0.000) 19.350 16.945 ( 15.284 0.000 0.000) 15.284 17.626 ( 8.843 0.000 0.000) 8.843 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( 4.243 0.000 0.000) 4.243 1.554 ( 22.252 0.000 0.000) 22.252 1.667 ( -1.404 0.000 0.000) 1.404 2.177 ( 0.235 0.000 0.000) 0.235 2.366 ( 3.032 0.000 0.000) 3.032 2.394 ( 10.973 0.000 0.000) 10.973 2.420 ( 14.016 0.000 0.000) 14.016 2.634 ( 1.596 0.000 0.000) 1.596 3.165 ( -4.199 0.000 0.000) 4.199 3.278 ( -6.335 0.000 0.000) 6.335 4.902 ( 15.260 0.000 0.000) 15.260 5.130 ( 4.114 0.000 0.000) 4.114 11.569 ( 8.335 0.000 0.000) 8.335 12.734 ( 29.372 0.000 0.000) 29.372 13.524 ( -39.271 0.000 0.000) 39.271 15.142 ( -24.444 0.000 0.000) 24.444 17.215 ( 11.449 0.000 0.000) 11.449 17.744 ( 2.459 0.000 0.000) 2.459 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 1.782 0.000 0.000) 1.782 1.641 ( -1.179 0.000 0.000) 1.179 1.970 ( 17.098 0.000 0.000) 17.098 2.186 ( 0.465 0.000 0.000) 0.465 2.399 ( 2.100 0.000 0.000) 2.100 2.542 ( 3.492 0.000 0.000) 3.492 2.696 ( 3.599 0.000 0.000) 3.599 2.698 ( 12.803 0.000 0.000) 12.803 2.994 ( -11.294 0.000 0.000) 11.294 3.129 ( -8.294 0.000 0.000) 8.294 5.149 ( 8.752 0.000 0.000) 8.752 5.225 ( 3.978 0.000 0.000) 3.978 11.808 ( 15.370 0.000 0.000) 15.370 12.786 ( -32.530 0.000 0.000) 32.530 13.357 ( 31.219 0.000 0.000) 31.219 14.601 ( -28.365 0.000 0.000) 28.365 17.427 ( 9.540 0.000 0.000) 9.540 17.728 ( -3.756 0.000 0.000) 3.756 ======================= Grid point 6 (7/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( -1.137 0.000 0.000) 1.137 1.618 ( 1.137 0.000 0.000) 1.137 2.173 ( -3.056 0.000 0.000) 3.056 2.173 ( 3.056 0.000 0.000) 3.056 2.511 ( -6.744 0.000 0.000) 6.744 2.511 ( 6.744 0.000 0.000) 6.744 2.787 ( -6.784 0.000 0.000) 6.784 2.787 ( 6.784 0.000 0.000) 6.784 2.937 ( -10.527 0.000 0.000) 10.527 2.937 ( 10.527 0.000 0.000) 10.527 5.255 ( -1.609 0.000 0.000) 1.609 5.255 ( 1.609 0.000 0.000) 1.609 12.208 ( -23.884 0.000 0.000) 23.884 12.208 ( 23.884 0.000 0.000) 23.884 13.994 ( -30.757 0.000 0.000) 30.757 13.994 ( 30.757 0.000 0.000) 30.757 17.606 ( -7.739 0.000 0.000) 7.739 17.606 ( 7.739 0.000 0.000) 7.739 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 11.221 11.221 0.000) 15.869 0.700 ( 16.736 16.736 0.000) 23.669 1.189 ( 25.089 25.089 0.000) 35.482 1.823 ( 3.203 3.203 0.000) 4.530 1.836 ( 3.668 3.668 0.000) 5.187 1.934 ( 2.134 2.134 0.000) 3.017 2.290 ( -2.637 -2.637 0.000) 3.730 2.778 ( -4.223 -4.223 0.000) 5.972 2.832 ( 9.011 9.011 0.000) 12.743 3.685 ( 5.836 5.836 0.000) 8.253 3.701 ( 8.036 8.036 0.000) 11.365 5.267 ( -3.936 -3.936 0.000) 5.566 11.228 ( -2.685 -2.685 0.000) 3.797 11.461 ( -0.466 -0.466 0.000) 0.659 15.663 ( -22.380 -22.380 0.000) 31.650 15.984 ( -10.856 -10.856 0.000) 15.353 16.546 ( 20.153 20.153 0.000) 28.500 17.277 ( 12.732 12.732 0.000) 18.006 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 18.895 6.502 0.000) 19.982 1.118 ( 20.724 6.819 0.000) 21.817 1.682 ( 21.231 11.376 0.000) 24.087 1.810 ( -1.140 7.657 0.000) 7.742 2.015 ( 6.635 2.462 0.000) 7.077 2.025 ( 10.695 -0.532 0.000) 10.709 2.240 ( -1.785 0.579 0.000) 1.876 2.688 ( -4.212 -3.564 0.000) 5.517 3.039 ( 10.257 7.764 0.000) 12.864 3.631 ( -3.857 14.265 0.000) 14.777 4.088 ( 21.315 -1.617 0.000) 21.376 5.173 ( -4.514 -1.354 0.000) 4.713 11.341 ( 8.552 -9.624 0.000) 12.875 11.482 ( 6.131 -12.630 0.000) 14.039 15.035 ( -36.647 -15.764 0.000) 39.893 15.725 ( -15.060 -17.222 0.000) 22.878 16.943 ( 18.222 27.038 0.000) 32.606 17.557 ( 13.531 13.503 0.000) 19.116 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 21.765 4.327 0.000) 22.190 1.459 ( 11.675 6.761 0.000) 13.491 1.785 ( -1.170 7.989 0.000) 8.075 2.028 ( 14.076 0.333 0.000) 14.080 2.178 ( 3.523 -0.515 0.000) 3.561 2.235 ( 9.104 -0.360 0.000) 9.111 2.275 ( 9.732 6.407 0.000) 11.652 2.615 ( -2.605 -2.918 0.000) 3.911 3.207 ( 5.037 5.926 0.000) 7.777 3.535 ( -5.549 12.745 0.000) 13.901 4.521 ( 20.232 -1.337 0.000) 20.276 5.116 ( -0.409 1.609 0.000) 1.660 11.418 ( 2.632 -3.345 0.000) 4.256 11.832 ( 24.097 -27.492 0.000) 36.558 14.233 ( -40.657 -12.664 0.000) 42.584 15.359 ( -20.765 -20.613 0.000) 29.259 17.274 ( 13.936 27.232 0.000) 30.591 17.800 ( 9.654 14.976 0.000) 17.818 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 18.849 2.533 0.000) 19.018 1.609 ( 4.133 7.059 0.000) 8.180 1.776 ( 1.697 8.949 0.000) 9.109 2.183 ( 1.028 1.158 0.000) 1.548 2.329 ( 12.514 -2.432 0.000) 12.748 2.364 ( 3.035 -0.175 0.000) 3.040 2.512 ( 11.003 4.473 0.000) 11.877 2.604 ( 1.876 -2.367 0.000) 3.020 3.216 ( -4.138 4.851 0.000) 6.376 3.406 ( -7.060 11.228 0.000) 13.263 4.892 ( 15.675 -0.707 0.000) 15.691 5.161 ( 4.311 3.103 0.000) 5.311 11.515 ( 7.471 -5.489 0.000) 9.270 12.389 ( 29.663 -29.096 0.000) 41.551 13.417 ( -38.328 -10.502 0.000) 39.741 14.881 ( -25.867 -23.388 0.000) 34.873 17.516 ( 10.127 25.708 0.000) 27.630 17.936 ( 3.538 16.783 0.000) 17.152 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 1.687 6.868 0.000) 7.072 1.704 ( -0.169 5.950 0.000) 5.952 2.017 ( 15.498 4.682 0.000) 16.190 2.200 ( 0.710 1.569 0.000) 1.722 2.397 ( 2.228 -0.127 0.000) 2.232 2.521 ( 5.263 -1.402 0.000) 5.447 2.666 ( 3.228 -2.115 0.000) 3.860 2.709 ( 7.282 0.622 0.000) 7.309 3.078 ( -7.002 7.686 0.000) 10.397 3.248 ( -8.285 10.310 0.000) 13.227 5.149 ( 9.302 0.196 0.000) 9.304 5.251 ( 3.406 2.591 0.000) 4.279 11.739 ( 14.814 -6.876 0.000) 16.332 12.695 ( -31.853 -8.918 0.000) 33.078 13.023 ( 31.932 -29.000 0.000) 43.135 14.310 ( -29.713 -25.889 0.000) 39.409 17.701 ( 8.193 23.738 0.000) 25.112 17.945 ( -2.425 18.988 0.000) 19.142 ======================= Grid point 19 (13/84) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( -0.992 6.701 0.000) 6.774 1.689 ( 0.992 6.701 0.000) 6.774 2.196 ( -2.298 2.279 0.000) 3.237 2.196 ( 2.298 2.279 0.000) 3.237 2.512 ( -6.422 0.149 0.000) 6.424 2.512 ( 6.422 0.149 0.000) 6.424 2.727 ( -3.184 -2.996 0.000) 4.372 2.727 ( 3.184 -2.996 0.000) 4.372 3.081 ( -6.943 10.876 0.000) 12.904 3.081 ( 6.943 10.876 0.000) 12.904 5.267 ( -2.274 1.353 0.000) 2.646 5.267 ( 2.274 1.353 0.000) 2.646 12.129 ( -23.391 -7.821 0.000) 24.663 12.129 ( 23.391 -7.821 0.000) 24.663 13.678 ( -31.843 -27.869 0.000) 42.316 13.678 ( 31.843 -27.869 0.000) 42.316 17.852 ( -6.321 21.425 0.000) 22.338 17.852 ( 6.321 21.425 0.000) 22.338 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 14.961 14.961 0.000) 21.158 1.352 ( 14.926 14.926 0.000) 21.109 1.928 ( 10.202 10.202 0.000) 14.427 1.996 ( 4.918 4.918 0.000) 6.955 2.022 ( 5.084 5.084 0.000) 7.189 2.080 ( 5.101 5.101 0.000) 7.214 2.265 ( 2.290 2.290 0.000) 3.238 2.613 ( -3.487 -3.487 0.000) 4.932 3.221 ( 8.668 8.668 0.000) 12.258 3.890 ( 3.426 3.426 0.000) 4.845 4.137 ( 12.606 12.606 0.000) 17.827 5.150 ( -0.377 -0.377 0.000) 0.533 11.166 ( -1.588 -1.588 0.000) 2.246 11.355 ( -3.201 -3.201 0.000) 4.526 14.553 ( -30.537 -30.537 0.000) 43.186 15.319 ( -21.534 -21.534 0.000) 30.454 17.474 ( 22.825 22.825 0.000) 32.280 17.867 ( 15.433 15.433 0.000) 21.826 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 19.427 11.428 0.000) 22.539 1.647 ( 11.727 11.211 0.000) 16.224 1.990 ( -0.703 11.222 0.000) 11.244 2.087 ( 8.246 3.063 0.000) 8.796 2.197 ( 3.754 4.388 0.000) 5.775 2.226 ( 9.451 -0.497 0.000) 9.464 2.377 ( 9.100 3.502 0.000) 9.751 2.555 ( -1.963 -2.757 0.000) 3.384 3.349 ( 3.168 6.897 0.000) 7.590 3.820 ( -6.523 12.386 0.000) 13.999 4.515 ( 20.000 2.312 0.000) 20.134 5.174 ( 2.845 4.174 0.000) 5.051 11.233 ( 3.278 -19.499 0.000) 19.772 11.400 ( 11.785 -5.561 0.000) 13.031 13.849 ( -36.858 -24.569 0.000) 44.296 14.846 ( -25.011 -27.880 0.000) 37.455 17.856 ( 14.766 26.695 0.000) 30.506 18.151 ( 11.814 17.844 0.000) 21.401 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 17.151 8.868 0.000) 19.308 1.797 ( 3.891 10.666 0.000) 11.353 1.993 ( 2.129 11.711 0.000) 11.903 2.226 ( 1.955 1.666 0.000) 2.568 2.321 ( 10.987 3.083 0.000) 11.411 2.361 ( 3.107 -0.100 0.000) 3.109 2.557 ( 2.651 -2.018 0.000) 3.332 2.576 ( 9.296 1.822 0.000) 9.473 3.345 ( -3.127 7.021 0.000) 7.686 3.665 ( -8.333 12.334 0.000) 14.885 4.893 ( 16.397 1.557 0.000) 16.471 5.257 ( 4.658 6.136 0.000) 7.704 11.310 ( 6.108 -16.458 0.000) 17.555 11.798 ( 24.807 -22.386 0.000) 33.415 13.098 ( -35.677 -20.530 0.000) 41.162 14.293 ( -29.046 -32.047 0.000) 43.251 18.097 ( 9.304 28.088 0.000) 29.589 18.335 ( 5.995 20.423 0.000) 21.284 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 1.569 10.439 0.000) 10.556 1.867 ( 1.859 9.593 0.000) 9.772 2.158 ( 11.307 8.749 0.000) 14.297 2.253 ( 1.034 3.302 0.000) 3.460 2.396 ( 2.694 0.043 0.000) 2.695 2.504 ( 5.634 -0.060 0.000) 5.634 2.632 ( 3.628 -0.926 0.000) 3.744 2.722 ( 3.561 0.963 0.000) 3.688 3.270 ( -2.165 10.134 0.000) 10.362 3.487 ( -8.856 11.737 0.000) 14.703 5.170 ( 10.513 2.284 0.000) 10.758 5.332 ( 2.025 5.365 0.000) 5.734 11.512 ( 13.925 -16.009 0.000) 21.218 12.366 ( 30.112 -30.807 0.000) 43.079 12.420 ( -30.087 -17.839 0.000) 34.978 13.668 ( -31.823 -34.395 0.000) 46.859 18.254 ( 6.336 27.622 0.000) 28.340 18.397 ( 0.286 23.172 0.000) 23.173 ======================= Grid point 32 (18/84) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( -0.722 10.354 0.000) 10.379 1.870 ( 0.722 10.354 0.000) 10.379 2.264 ( -0.429 4.104 0.000) 4.127 2.264 ( 0.429 4.104 0.000) 4.127 2.518 ( -5.145 0.373 0.000) 5.158 2.518 ( 5.145 0.373 0.000) 5.158 2.699 ( -3.507 0.588 0.000) 3.556 2.699 ( 3.507 0.588 0.000) 3.556 3.320 ( -6.610 11.653 0.000) 13.397 3.320 ( 6.610 11.653 0.000) 13.397 5.317 ( -3.836 3.700 0.000) 5.330 5.317 ( 3.836 3.700 0.000) 5.330 11.883 ( -22.342 -16.381 0.000) 27.704 11.883 ( 22.342 -16.381 0.000) 27.704 13.008 ( -32.292 -34.350 0.000) 47.146 13.008 ( 32.292 -34.350 0.000) 47.146 18.358 ( -3.773 25.781 0.000) 26.056 18.358 ( 3.773 25.781 0.000) 26.056 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 16.207 16.207 0.000) 22.921 1.885 ( 10.665 10.665 0.000) 15.083 2.127 ( 2.707 2.707 0.000) 3.828 2.202 ( 4.902 4.902 0.000) 6.933 2.231 ( 4.974 4.974 0.000) 7.034 2.358 ( 8.520 8.520 0.000) 12.049 2.438 ( 3.931 3.931 0.000) 5.560 2.511 ( -1.273 -1.273 0.000) 1.801 3.455 ( 3.073 3.073 0.000) 4.346 3.942 ( -0.757 -0.757 0.000) 1.070 4.678 ( 13.353 13.353 0.000) 18.883 5.282 ( 6.048 6.048 0.000) 8.553 10.930 ( -8.152 -8.152 0.000) 11.529 11.390 ( 3.380 3.380 0.000) 4.779 13.262 ( -31.743 -31.743 0.000) 44.891 14.254 ( -29.921 -29.921 0.000) 42.315 18.313 ( 17.907 17.907 0.000) 25.324 18.487 ( 14.365 14.365 0.000) 20.315 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( 14.253 12.571 0.000) 19.005 2.022 ( 3.208 10.906 0.000) 11.368 2.229 ( 2.524 10.652 0.000) 10.947 2.232 ( 6.043 -0.072 0.000) 6.043 2.362 ( 3.120 0.353 0.000) 3.140 2.452 ( 3.164 7.380 0.000) 8.029 2.532 ( 4.163 0.062 0.000) 4.163 2.608 ( 10.075 2.561 0.000) 10.396 3.476 ( -0.601 5.396 0.000) 5.429 3.847 ( -7.092 4.644 0.000) 8.477 4.985 ( 15.077 7.803 0.000) 16.977 5.400 ( 4.988 7.448 0.000) 8.964 10.898 ( 4.555 -18.924 0.000) 19.464 11.543 ( 11.773 -5.633 0.000) 13.052 12.600 ( -32.031 -27.333 0.000) 42.108 13.624 ( -31.578 -32.795 0.000) 45.527 18.600 ( 10.631 20.609 0.000) 23.190 18.723 ( 8.606 16.887 0.000) 18.953 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( 1.512 10.425 0.000) 10.534 2.077 ( 2.601 10.412 0.000) 10.732 2.314 ( 2.104 2.226 0.000) 3.063 2.336 ( 3.561 6.621 0.000) 7.518 2.407 ( 5.440 1.713 0.000) 5.704 2.520 ( 2.620 1.206 0.000) 2.884 2.648 ( 6.261 3.500 0.000) 7.172 2.773 ( 4.737 4.733 0.000) 6.696 3.463 ( 0.459 8.318 0.000) 8.331 3.685 ( -8.287 7.004 0.000) 10.850 5.256 ( 10.955 6.245 0.000) 12.610 5.464 ( 0.811 7.164 0.000) 7.209 11.097 ( 14.473 -22.295 0.000) 26.581 11.872 ( 20.339 -17.663 0.000) 26.938 11.983 ( -27.872 -24.116 0.000) 36.857 12.975 ( -31.440 -32.539 0.000) 45.246 18.765 ( 5.860 21.693 0.000) 22.471 18.838 ( 2.791 19.251 0.000) 19.452 ======================= Grid point 45 (22/84) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( -0.618 10.458 0.000) 10.476 2.088 ( 0.618 10.458 0.000) 10.476 2.341 ( -0.838 2.847 0.000) 2.968 2.341 ( 0.838 2.847 0.000) 2.968 2.525 ( -2.830 0.197 0.000) 2.837 2.525 ( 2.830 0.197 0.000) 2.837 2.769 ( -4.536 6.491 0.000) 7.919 2.769 ( 4.536 6.491 0.000) 7.919 3.531 ( -6.123 8.522 0.000) 10.494 3.531 ( 6.123 8.522 0.000) 10.494 5.422 ( -5.076 6.402 0.000) 8.170 5.422 ( 5.076 6.402 0.000) 8.170 11.472 ( -21.895 -22.619 0.000) 31.480 11.472 ( 21.895 -22.619 0.000) 31.480 12.365 ( -27.570 -27.717 0.000) 39.094 12.365 ( 27.570 -27.717 0.000) 39.094 18.845 ( -1.931 21.070 0.000) 21.158 18.845 ( 1.931 21.070 0.000) 21.158 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( 9.878 9.878 0.000) 13.970 2.213 ( 5.741 5.741 0.000) 8.119 2.247 ( 3.156 3.156 0.000) 4.463 2.380 ( 3.676 3.676 0.000) 5.198 2.380 ( 1.290 1.290 0.000) 1.825 2.528 ( 0.731 0.731 0.000) 1.034 2.605 ( 7.962 7.962 0.000) 11.261 2.744 ( 9.527 9.527 0.000) 13.474 3.559 ( 2.775 2.775 0.000) 3.925 3.859 ( -2.750 -2.750 0.000) 3.889 5.192 ( 11.447 11.447 0.000) 16.189 5.538 ( 5.496 5.496 0.000) 7.773 10.651 ( -4.406 -4.406 0.000) 6.231 11.500 ( 1.117 1.117 0.000) 1.580 12.024 ( -27.952 -27.952 0.000) 39.529 12.963 ( -31.667 -31.667 0.000) 44.784 18.937 ( 12.655 12.655 0.000) 17.897 19.009 ( 10.896 10.896 0.000) 15.410 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( 1.368 7.777 0.000) 7.896 2.270 ( 2.179 7.920 0.000) 8.215 2.346 ( 3.282 1.238 0.000) 3.508 2.388 ( -0.279 0.773 0.000) 0.822 2.462 ( 4.421 1.853 0.000) 4.794 2.534 ( 0.194 0.169 0.000) 0.257 2.802 ( 9.603 10.543 0.000) 14.260 2.915 ( 5.827 8.326 0.000) 10.163 3.602 ( 2.022 5.314 0.000) 5.686 3.769 ( -5.370 1.490 0.000) 5.573 5.415 ( 9.598 8.666 0.000) 12.932 5.606 ( 0.819 6.204 0.000) 6.258 10.718 ( 10.330 -12.839 0.000) 16.479 11.486 ( -24.435 -23.268 0.000) 33.741 11.595 ( 8.570 -10.255 0.000) 13.364 12.349 ( -27.650 -28.600 0.000) 39.780 19.129 ( 6.361 13.927 0.000) 15.311 19.167 ( 4.656 12.749 0.000) 13.573 ======================= Grid point 58 (25/84) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( -0.722 7.846 0.000) 7.879 2.279 ( 0.722 7.846 0.000) 7.879 2.380 ( -0.622 1.259 0.000) 1.404 2.380 ( 0.622 1.259 0.000) 1.404 2.526 ( -1.553 -0.035 0.000) 1.553 2.526 ( 1.553 -0.035 0.000) 1.553 2.944 ( -3.265 9.645 0.000) 10.183 2.944 ( 3.265 9.645 0.000) 10.183 3.664 ( -4.316 4.683 0.000) 6.369 3.664 ( 4.316 4.683 0.000) 6.369 5.565 ( -4.824 7.131 0.000) 8.609 5.565 ( 4.824 7.131 0.000) 8.609 11.033 ( -19.516 -18.498 0.000) 26.889 11.033 ( 19.516 -18.498 0.000) 26.889 11.870 ( -18.633 -21.219 0.000) 28.239 11.870 ( 18.633 -21.219 0.000) 28.239 19.203 ( -0.981 13.899 0.000) 13.934 19.203 ( 0.981 13.899 0.000) 13.934 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( 2.090 2.090 0.000) 2.956 2.381 ( 2.786 2.786 0.000) 3.940 2.381 ( 2.633 2.633 0.000) 3.724 2.399 ( 0.210 0.210 0.000) 0.297 2.495 ( 1.902 1.902 0.000) 2.690 2.534 ( -0.078 -0.078 0.000) 0.111 3.012 ( 8.724 8.724 0.000) 12.337 3.070 ( 5.850 5.850 0.000) 8.274 3.684 ( 2.884 2.884 0.000) 4.078 3.765 ( -1.314 -1.314 0.000) 1.858 5.583 ( 7.232 7.232 0.000) 10.228 5.697 ( 2.290 2.290 0.000) 3.238 10.607 ( 1.853 1.853 0.000) 2.620 11.065 ( -17.679 -17.679 0.000) 25.001 11.453 ( -3.096 -3.096 0.000) 4.379 11.825 ( -21.798 -21.798 0.000) 30.826 19.339 ( 6.846 6.846 0.000) 9.681 19.358 ( 5.964 5.964 0.000) 8.434 ======================= Grid point 71 (27/84) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.390 ( -0.994 2.081 0.000) 2.306 2.390 ( 0.994 2.081 0.000) 2.306 2.407 ( -0.131 2.233 0.000) 2.237 2.407 ( 0.131 2.233 0.000) 2.237 2.527 ( -0.871 0.311 0.000) 0.925 2.527 ( 0.871 0.311 0.000) 0.925 3.121 ( -1.396 6.743 0.000) 6.886 3.121 ( 1.396 6.743 0.000) 6.886 3.730 ( -1.922 1.994 0.000) 2.769 3.730 ( 1.922 1.994 0.000) 2.769 5.691 ( -2.925 4.650 0.000) 5.493 5.691 ( 2.925 4.650 0.000) 5.493 10.760 ( -12.002 -8.032 0.000) 14.441 10.760 ( 12.002 -8.032 0.000) 14.441 11.504 ( -8.941 -13.835 0.000) 16.473 11.504 ( 8.941 -13.835 0.000) 16.473 19.413 ( -0.452 6.733 0.000) 6.749 19.413 ( 0.452 6.734 0.000) 6.749 ======================= Grid point 90 (28/84) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( 0.000 0.000 0.000) 0.000 2.404 ( 0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.534 ( 0.000 0.000 0.000) 0.000 2.534 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 5.740 ( 0.000 0.000 0.000) 0.000 5.740 ( 0.000 0.000 0.000) 0.000 10.685 ( 0.000 0.000 0.000) 0.000 10.685 ( 0.000 0.000 0.000) 0.000 11.351 ( 0.000 0.000 0.000) 0.000 11.351 ( 0.000 0.000 0.000) 0.000 19.482 ( 0.000 0.000 0.000) 0.000 19.482 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( 0.000 0.000 9.405) 9.405 0.228 ( 0.000 0.000 9.405) 9.405 0.277 ( 0.000 0.000 11.430) 11.430 1.689 ( -0.000 -0.000 -4.354) 4.354 1.689 ( -0.000 0.000 -4.354) 4.354 1.943 ( 0.000 0.000 2.986) 2.986 1.943 ( -0.000 0.000 2.986) 2.986 2.521 ( 0.000 0.000 -4.893) 4.893 3.150 ( -0.000 0.000 2.668) 2.668 3.528 ( 0.000 0.000 -0.084) 0.084 3.528 ( 0.000 0.000 -0.084) 0.084 5.367 ( -0.000 0.000 0.175) 0.175 11.345 ( 0.000 0.000 0.249) 0.249 11.345 ( 0.000 0.000 0.249) 0.249 11.413 ( -0.000 -0.000 -0.153) 0.153 16.205 ( 0.000 0.000 -0.016) 0.016 16.205 ( -0.000 0.000 -0.016) 0.016 18.230 ( 0.000 0.000 -0.041) 0.041 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( 8.971 0.000 5.115) 10.327 0.616 ( 24.910 0.000 3.730) 25.188 0.862 ( 36.956 0.000 2.425) 37.035 1.686 ( -0.288 0.000 -4.225) 4.235 1.814 ( 8.718 0.000 -2.421) 9.047 1.954 ( 1.287 0.000 2.740) 3.027 2.217 ( 6.817 0.000 -6.378) 9.335 2.522 ( 5.793 0.000 -7.854) 9.759 2.980 ( -7.548 0.000 4.980) 9.043 3.513 ( -1.497 0.000 -0.073) 1.499 3.762 ( 17.391 0.000 2.982) 17.645 5.302 ( -5.015 0.000 -0.496) 5.040 11.410 ( -0.083 0.000 -0.250) 0.263 11.443 ( 9.570 0.000 0.201) 9.572 14.056 ( 126.542 0.000 -83.352) 151.527 16.093 ( -13.135 0.000 -0.397) 13.141 16.135 ( -6.832 0.000 -0.006) 6.832 17.741 ( -26.566 0.000 14.349) 30.194 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 18.342 0.000 -1.377) 18.393 1.092 ( 20.362 0.000 2.581) 20.525 1.557 ( 29.778 0.000 0.417) 29.781 1.678 ( -0.484 0.000 -3.711) 3.743 2.008 ( 4.464 0.000 1.882) 4.844 2.024 ( 10.919 0.000 -0.428) 10.927 2.233 ( -0.629 0.000 -0.096) 0.636 2.685 ( 4.222 0.000 -4.428) 6.118 2.911 ( 2.809 0.000 -2.298) 3.630 3.467 ( -3.015 0.000 -0.045) 3.015 4.167 ( 21.122 0.000 4.278) 21.551 5.184 ( -5.755 0.000 -0.357) 5.766 11.414 ( 0.790 0.000 -0.067) 0.792 11.729 ( 18.164 0.000 0.083) 18.164 15.189 ( -21.160 0.000 -0.463) 21.166 15.927 ( -13.376 0.000 0.014) 13.376 16.098 ( 35.364 0.000 -32.733) 48.188 17.521 ( 1.911 0.000 5.482) 5.806 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 22.013 0.000 -3.342) 22.265 1.411 ( 10.537 0.000 2.174) 10.759 1.667 ( -0.574 0.000 -2.587) 2.650 2.036 ( 15.482 0.000 -2.754) 15.725 2.160 ( 10.686 0.000 0.653) 10.706 2.203 ( 6.121 0.000 2.089) 6.467 2.290 ( 7.670 0.000 2.608) 8.101 2.663 ( -3.243 0.000 1.252) 3.477 3.056 ( 7.075 0.000 -7.053) 9.990 3.389 ( -4.598 0.000 -0.013) 4.598 4.588 ( 19.386 0.000 3.817) 19.758 5.101 ( -1.627 0.000 0.014) 1.627 11.454 ( 3.406 0.000 0.031) 3.406 12.173 ( 24.937 0.000 -0.046) 24.937 14.412 ( -43.406 0.000 4.221) 43.611 15.592 ( -19.349 0.000 0.027) 19.349 16.778 ( 25.869 0.000 -12.978) 28.942 17.639 ( 6.892 0.000 0.610) 6.918 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 22.261 0.000 -3.610) 22.552 1.545 ( 3.600 0.000 1.060) 3.753 1.654 ( -0.710 0.000 -1.136) 1.340 2.177 ( 2.819 0.000 -0.585) 2.879 2.352 ( 4.687 0.000 1.162) 4.829 2.421 ( 13.879 0.000 0.092) 13.879 2.461 ( 7.913 0.000 3.731) 8.748 2.620 ( 0.049 0.000 -1.129) 1.131 3.109 ( -2.483 0.000 -4.552) 5.185 3.278 ( -6.328 0.000 0.008) 6.328 4.939 ( 14.614 0.000 2.914) 14.902 5.131 ( 4.214 0.000 0.130) 4.216 11.569 ( 8.228 0.000 -0.059) 8.228 12.732 ( 29.342 0.000 -0.128) 29.342 13.543 ( -40.455 0.000 1.565) 40.485 15.143 ( -24.463 0.000 0.011) 24.463 17.182 ( 14.999 0.000 -2.641) 15.230 17.741 ( 2.444 0.000 -0.232) 2.455 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.42 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 1.509 0.000 0.190) 1.521 1.638 ( -0.920 0.000 -0.258) 0.955 1.931 ( 18.195 0.000 -2.709) 18.395 2.226 ( 1.654 0.000 2.574) 3.060 2.378 ( 0.385 0.000 -0.788) 0.877 2.556 ( 0.277 0.000 0.092) 0.291 2.680 ( 5.048 0.000 -0.895) 5.127 2.698 ( 12.791 0.000 -0.002) 12.791 2.974 ( -9.370 0.000 -1.543) 9.496 3.129 ( -8.297 0.000 0.010) 8.297 5.174 ( 8.182 0.000 1.967) 8.415 5.231 ( 4.313 0.000 0.487) 4.341 11.805 ( 15.275 0.000 -0.244) 15.277 12.788 ( -33.033 0.000 0.195) 33.034 13.355 ( 31.231 0.000 -0.141) 31.231 14.600 ( -28.401 0.000 -0.036) 28.401 17.434 ( 10.341 0.000 0.547) 10.356 17.731 ( -3.333 0.000 0.239) 3.342 ======================= Grid point 175 (35/84) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( -1.081 0.000 -0.041) 1.081 1.617 ( 1.081 0.000 -0.041) 1.081 2.188 ( -6.385 0.000 1.361) 6.528 2.188 ( 6.385 0.000 1.361) 6.528 2.469 ( -7.567 0.000 -3.448) 8.316 2.469 ( 7.567 0.000 -3.448) 8.316 2.797 ( -6.843 0.000 0.746) 6.884 2.797 ( 6.843 0.000 0.746) 6.884 2.937 ( -10.535 0.000 0.000) 10.535 2.937 ( 10.535 0.000 0.000) 10.535 5.269 ( -1.161 0.000 1.145) 1.631 5.269 ( 1.161 0.000 1.145) 1.631 12.205 ( -23.982 0.000 -0.267) 23.983 12.205 ( 23.982 0.000 -0.267) 23.983 13.992 ( -30.793 0.000 -0.099) 30.793 13.992 ( 30.793 0.000 -0.099) 30.793 17.617 ( -7.511 0.000 0.862) 7.560 17.617 ( 7.511 0.000 0.862) 7.560 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 7.952 7.952 1.682) 11.371 0.732 ( 15.869 15.869 2.598) 22.592 1.211 ( 24.314 24.314 1.703) 34.427 1.749 ( 2.849 2.849 -4.720) 6.206 1.830 ( 4.641 4.641 -0.718) 6.602 1.990 ( 2.378 2.378 3.118) 4.586 2.246 ( 0.228 0.228 -3.250) 3.266 2.598 ( 7.405 7.405 -9.178) 13.925 2.911 ( -3.761 -3.761 2.471) 5.865 3.702 ( 8.131 8.131 0.121) 11.499 3.750 ( 6.448 6.448 4.350) 10.103 5.260 ( -3.768 -3.768 -0.503) 5.353 11.224 ( -2.647 -2.647 -0.315) 3.756 11.473 ( -0.232 -0.232 0.940) 0.996 15.048 ( 54.253 54.253 -51.732) 92.537 15.982 ( -10.906 -10.906 -0.121) 15.424 16.049 ( -2.993 -2.993 -9.425) 10.332 17.609 ( -5.909 -5.909 10.775) 13.636 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.17 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 17.584 5.696 -2.267) 18.622 1.141 ( 20.673 6.359 1.946) 21.717 1.685 ( 20.044 10.905 0.067) 22.818 1.761 ( -0.144 7.327 -3.744) 8.229 2.009 ( 10.400 0.293 0.601) 10.422 2.068 ( 6.273 3.101 2.160) 7.324 2.233 ( -0.305 0.170 -0.501) 0.611 2.690 ( -0.993 -1.019 0.021) 1.423 2.948 ( 8.319 5.709 -6.725) 12.125 3.654 ( -4.363 15.987 1.412) 16.632 4.134 ( 21.365 -2.916 3.480) 21.842 5.170 ( -4.282 -1.206 -0.212) 4.454 11.333 ( 8.575 -9.543 -0.628) 12.845 11.498 ( 6.028 -12.051 1.297) 13.537 15.092 ( -33.588 -13.467 5.357) 36.581 15.724 ( -14.922 -17.237 -0.116) 22.799 16.529 ( 36.615 35.455 -29.849) 59.065 17.635 ( 7.027 10.298 3.454) 12.937 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.25 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 21.528 4.300 -3.390) 22.213 1.482 ( 11.475 6.623 2.020) 13.402 1.754 ( -0.350 7.907 -2.655) 8.349 2.007 ( 12.669 0.617 -1.716) 12.800 2.192 ( 4.636 -0.660 1.495) 4.916 2.245 ( 10.551 3.607 0.808) 11.180 2.300 ( 8.761 1.738 1.456) 9.049 2.632 ( -3.195 -2.513 1.634) 4.381 3.125 ( 6.591 6.647 -6.475) 11.382 3.548 ( -5.963 13.693 0.820) 14.957 4.562 ( 19.819 -2.189 3.176) 20.191 5.116 ( -0.340 1.630 0.042) 1.665 11.419 ( 2.752 -3.238 0.069) 4.250 11.837 ( 23.831 -27.084 0.418) 36.078 14.279 ( -42.317 -13.111 3.806) 44.465 15.358 ( -20.765 -20.702 -0.062) 29.322 17.134 ( 22.402 29.550 -10.935) 38.661 17.809 ( 8.326 14.697 0.418) 16.897 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.33 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 19.545 2.996 -3.000) 20.000 1.626 ( 4.228 7.183 1.296) 8.435 1.753 ( 1.031 8.511 -1.833) 8.767 2.181 ( 3.927 1.128 -0.777) 4.159 2.326 ( 7.651 -1.732 1.538) 7.994 2.412 ( 6.880 -0.117 2.677) 7.383 2.514 ( 10.321 2.848 0.110) 10.707 2.594 ( 0.255 -1.864 -0.767) 2.032 3.169 ( -2.427 5.692 -3.704) 7.212 3.411 ( -7.376 11.607 0.326) 13.757 4.924 ( 15.175 -1.241 2.485) 15.427 5.163 ( 4.405 3.100 0.127) 5.388 11.515 ( 7.340 -5.391 0.014) 9.107 12.391 ( 29.591 -28.826 0.179) 41.311 13.434 ( -39.384 -10.711 1.378) 40.838 14.880 ( -25.853 -23.441 -0.056) 34.898 17.485 ( 13.117 25.935 -2.474) 29.169 17.935 ( 3.543 16.883 -0.124) 17.251 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.42 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 1.566 6.793 0.119) 6.972 1.703 ( -0.101 6.171 -0.048) 6.172 1.979 ( 16.641 4.675 -2.643) 17.486 2.241 ( 2.018 1.676 2.501) 3.624 2.376 ( 0.545 -0.188 -0.756) 0.951 2.541 ( 2.022 -1.116 0.562) 2.377 2.648 ( 4.659 -1.880 -0.998) 5.122 2.706 ( 7.602 0.101 -0.461) 7.616 3.064 ( -5.491 8.093 -1.046) 9.836 3.248 ( -8.440 10.370 0.012) 13.371 5.171 ( 8.840 -0.094 1.734) 9.009 5.257 ( 3.699 2.548 0.442) 4.514 11.737 ( 14.704 -6.835 -0.207) 16.216 12.697 ( -32.295 -8.957 0.162) 33.515 13.024 ( 31.883 -28.786 0.091) 42.955 14.310 ( -29.686 -25.869 -0.021) 39.376 17.705 ( 8.937 23.487 0.289) 25.131 17.948 ( -2.112 18.987 0.241) 19.106 ======================= Grid point 188 (41/84) ======================= q-point: (-0.50 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( -0.965 6.742 -0.004) 6.811 1.689 ( 0.965 6.742 -0.004) 6.811 2.212 ( -5.620 2.396 1.495) 6.290 2.212 ( 5.620 2.396 1.495) 6.290 2.470 ( -7.445 0.227 -3.440) 8.204 2.470 ( 7.445 0.227 -3.440) 8.204 2.740 ( -3.428 -2.914 0.892) 4.587 2.740 ( 3.428 -2.914 0.892) 4.587 3.080 ( -6.938 10.825 -0.089) 12.858 3.080 ( 6.938 10.825 -0.089) 12.858 5.280 ( -1.873 1.216 1.030) 2.459 5.280 ( 1.873 1.216 1.030) 2.459 12.126 ( -23.474 -7.801 -0.250) 24.738 12.126 ( 23.474 -7.801 -0.250) 24.738 13.679 ( -31.808 -27.749 0.029) 42.211 13.679 ( 31.808 -27.749 0.029) 42.211 17.860 ( -6.197 21.230 0.672) 22.126 17.860 ( 6.197 21.230 0.672) 22.126 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 14.676 14.676 -3.255) 21.009 1.370 ( 14.925 14.925 1.554) 21.165 1.914 ( 5.141 5.141 -4.961) 8.802 1.918 ( 9.866 9.866 -0.786) 13.975 2.051 ( 5.546 5.546 2.424) 8.210 2.138 ( 4.823 4.823 3.036) 7.466 2.251 ( 2.046 2.046 -1.165) 3.119 2.639 ( -3.137 -3.137 2.300) 4.998 3.130 ( 10.033 10.033 -7.023) 15.832 3.952 ( 2.837 2.837 4.455) 5.995 4.141 ( 12.600 12.600 0.304) 17.822 5.150 ( -0.295 -0.295 -0.008) 0.417 11.176 ( -0.828 -0.828 0.733) 1.381 11.362 ( -3.849 -3.849 0.639) 5.481 14.614 ( -31.735 -31.735 5.113) 45.170 15.316 ( -21.533 -21.533 -0.224) 30.453 17.253 ( 31.483 31.483 -16.794) 47.586 17.892 ( 13.686 13.686 1.121) 19.387 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.25 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 19.634 11.630 -3.227) 23.047 1.667 ( 11.788 11.169 1.824) 16.341 1.955 ( 0.385 10.826 -2.947) 11.226 2.080 ( 8.288 4.890 -1.013) 9.676 2.186 ( 4.717 0.813 1.270) 4.952 2.281 ( 7.973 1.924 2.722) 8.642 2.357 ( 8.739 2.600 -1.655) 9.267 2.579 ( -2.422 -2.411 1.986) 3.953 3.291 ( 4.836 8.319 -4.402) 10.582 3.851 ( -7.701 13.152 2.235) 15.404 4.533 ( 20.218 0.965 1.378) 20.288 5.174 ( 2.862 4.172 0.058) 5.060 11.251 ( 2.474 -19.084 1.383) 19.294 11.397 ( 12.328 -5.749 -0.192) 13.604 13.881 ( -38.152 -25.376 2.618) 45.895 14.844 ( -24.968 -27.888 -0.166) 37.433 17.769 ( 19.310 29.298 -6.804) 35.742 18.156 ( 11.349 17.663 0.185) 20.995 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 18.087 9.270 -2.360) 20.461 1.814 ( 3.772 10.711 1.480) 11.451 1.964 ( 1.450 11.401 -2.245) 11.710 2.242 ( 3.207 4.394 -0.557) 5.468 2.297 ( 8.914 -0.865 1.184) 9.034 2.422 ( 5.058 1.310 3.518) 6.299 2.531 ( 5.568 -1.003 -1.818) 5.942 2.580 ( 5.114 0.583 -0.176) 5.150 3.317 ( -1.873 7.926 -2.114) 8.414 3.678 ( -9.026 12.646 0.920) 15.564 4.910 ( 16.265 0.752 1.372) 16.341 5.258 ( 4.755 6.151 0.135) 7.776 11.314 ( 5.698 -16.173 0.336) 17.151 11.803 ( 24.896 -22.506 0.350) 33.563 13.109 ( -36.400 -20.816 0.934) 41.942 14.292 ( -28.989 -32.029 -0.087) 43.199 18.072 ( 11.156 28.489 -1.942) 30.656 18.336 ( 6.021 20.504 0.048) 21.370 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.42 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( 2.108 10.293 -0.073) 10.507 1.873 ( 1.215 9.913 0.435) 9.997 2.117 ( 12.390 8.419 -2.485) 15.184 2.300 ( 2.601 4.055 2.584) 5.467 2.374 ( 1.029 0.064 -0.737) 1.267 2.521 ( 3.070 -0.681 0.572) 3.196 2.623 ( 4.594 -0.322 -0.387) 4.622 2.710 ( 4.179 0.831 -1.026) 4.382 3.263 ( -1.472 10.367 -0.538) 10.484 3.490 ( -9.174 11.863 0.180) 14.998 5.184 ( 10.307 1.817 1.089) 10.522 5.337 ( 2.219 5.325 0.380) 5.782 11.510 ( 13.758 -15.953 -0.123) 21.067 12.370 ( 29.895 -30.704 0.335) 42.855 12.422 ( -30.257 -17.912 0.101) 35.162 13.668 ( -31.735 -34.357 0.033) 46.770 18.252 ( 6.913 27.417 -0.105) 28.276 18.400 ( 0.408 23.142 0.222) 23.147 ======================= Grid point 201 (46/84) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( -0.748 10.399 0.071) 10.426 1.871 ( 0.748 10.399 0.071) 10.426 2.282 ( -3.899 4.039 1.622) 5.844 2.282 ( 3.899 4.039 1.622) 5.844 2.484 ( -6.553 1.202 -2.840) 7.243 2.484 ( 6.553 1.202 -2.840) 7.243 2.708 ( -3.234 0.066 0.607) 3.291 2.708 ( 3.234 0.066 0.607) 3.291 3.319 ( -6.688 11.695 -0.087) 13.472 3.319 ( 6.688 11.695 -0.087) 13.472 5.326 ( -3.611 3.487 0.733) 5.073 5.326 ( 3.611 3.487 0.733) 5.073 11.880 ( -22.403 -16.352 -0.212) 27.736 11.880 ( 22.403 -16.352 -0.212) 27.736 13.011 ( -32.189 -34.284 0.195) 47.027 13.011 ( 32.189 -34.284 0.195) 47.027 18.362 ( -3.812 25.574 0.330) 25.859 18.362 ( 3.812 25.574 0.330) 25.859 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 16.609 16.609 -2.690) 23.643 1.906 ( 10.596 10.596 1.853) 15.099 2.143 ( 3.054 3.054 1.036) 4.442 2.151 ( 6.044 6.044 -3.824) 9.364 2.240 ( 4.485 4.485 0.965) 6.415 2.387 ( 7.595 7.595 1.902) 10.907 2.410 ( 3.903 3.903 -1.999) 5.870 2.538 ( -1.432 -1.432 1.820) 2.723 3.424 ( 4.190 4.190 -2.342) 6.372 3.974 ( -1.472 -1.472 2.445) 3.211 4.680 ( 13.261 13.261 0.108) 18.755 5.283 ( 6.087 6.087 0.079) 8.609 10.945 ( -8.525 -8.525 1.193) 12.115 11.389 ( 3.538 3.538 -0.031) 5.004 13.278 ( -32.385 -32.385 1.342) 45.818 14.252 ( -29.872 -29.872 -0.114) 42.245 18.271 ( 19.613 19.613 -3.324) 27.936 18.489 ( 14.321 14.321 0.123) 20.253 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.33 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 15.128 12.990 -1.698) 20.012 2.040 ( 3.158 10.851 1.523) 11.403 2.183 ( 1.985 8.474 -2.145) 8.964 2.284 ( 6.769 1.536 2.387) 7.341 2.336 ( 3.563 2.742 -1.646) 4.787 2.485 ( 2.319 4.292 2.220) 5.360 2.519 ( 4.534 0.658 -1.014) 4.692 2.606 ( 9.267 3.174 -0.203) 9.798 3.463 ( 0.051 5.924 -0.995) 6.007 3.863 ( -7.832 4.547 1.188) 9.134 4.989 ( 15.187 7.324 0.248) 16.862 5.403 ( 5.073 7.493 0.188) 9.050 10.904 ( 4.116 -19.075 0.462) 19.519 11.546 ( 11.900 -5.623 0.223) 13.163 12.606 ( -32.378 -27.503 0.536) 42.486 13.624 ( -31.534 -32.775 -0.038) 45.482 18.583 ( 11.480 20.961 -1.314) 23.935 18.725 ( 8.610 16.905 0.143) 18.971 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.42 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 2.496 10.537 -0.052) 10.829 2.086 ( 1.408 10.436 0.675) 10.552 2.280 ( 6.006 5.950 -1.587) 8.602 2.376 ( 0.023 0.886 1.214) 1.503 2.397 ( 5.988 4.292 0.309) 7.374 2.517 ( 1.723 0.367 -0.392) 1.804 2.648 ( 6.491 3.502 0.019) 7.376 2.766 ( 4.754 5.214 -0.587) 7.081 3.459 ( 0.755 8.450 -0.265) 8.488 3.689 ( -8.645 7.030 0.327) 11.147 5.261 ( 10.994 5.870 0.365) 12.468 5.468 ( 0.875 7.123 0.318) 7.184 11.097 ( 14.298 -22.291 -0.062) 26.483 11.876 ( 20.319 -17.718 0.319) 26.961 11.984 ( -28.061 -24.056 0.106) 36.961 12.976 ( -31.364 -32.567 0.057) 45.214 18.760 ( 6.224 21.574 -0.371) 22.457 18.840 ( 2.761 19.174 0.137) 19.372 ======================= Grid point 214 (50/84) ======================= q-point: (-0.50 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( -0.638 10.491 0.134) 10.511 2.090 ( 0.638 10.491 0.134) 10.511 2.353 ( -2.020 2.474 1.055) 3.364 2.353 ( 2.020 2.474 1.055) 3.364 2.511 ( -3.152 1.012 -1.154) 3.506 2.511 ( 3.152 1.012 -1.154) 3.506 2.767 ( -4.197 6.171 -0.205) 7.466 2.767 ( 4.197 6.171 -0.205) 7.466 3.531 ( -6.233 8.570 -0.007) 10.597 3.531 ( 6.233 8.570 -0.007) 10.597 5.426 ( -5.062 6.203 0.384) 8.015 5.426 ( 5.062 6.203 0.384) 8.015 11.471 ( -21.970 -22.533 -0.126) 31.471 11.471 ( 21.970 -22.533 -0.126) 31.471 12.368 ( -27.470 -27.771 0.210) 39.062 12.368 ( 27.470 -27.771 0.210) 39.062 18.845 ( -2.065 20.894 0.013) 20.995 18.845 ( 2.065 20.894 0.013) 20.995 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 10.476 10.476 -0.867) 14.841 2.225 ( 5.531 5.531 1.030) 7.890 2.264 ( 3.052 3.052 1.244) 4.491 2.365 ( 4.135 4.135 -1.299) 5.990 2.376 ( 1.437 1.437 -0.283) 2.051 2.524 ( 0.216 0.216 -0.372) 0.481 2.604 ( 8.009 8.009 -0.079) 11.327 2.750 ( 9.265 9.265 0.459) 13.110 3.553 ( 3.046 3.046 -0.397) 4.325 3.869 ( -3.112 -3.112 0.776) 4.469 5.191 ( 11.407 11.407 -0.134) 16.133 5.541 ( 5.519 5.519 0.254) 7.810 10.652 ( -4.612 -4.612 0.113) 6.523 11.503 ( 1.123 1.123 0.255) 1.608 12.029 ( -27.994 -27.994 0.377) 39.591 12.963 ( -31.700 -31.700 -0.053) 44.830 18.927 ( 12.894 12.894 -0.838) 18.254 19.010 ( 10.841 10.841 0.117) 15.332 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.42 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( 1.865 7.919 0.168) 8.137 2.278 ( 1.355 7.863 0.630) 8.004 2.348 ( 3.420 1.779 0.223) 3.861 2.391 ( 0.192 0.661 0.231) 0.726 2.458 ( 4.503 1.471 -0.251) 4.744 2.526 ( 0.217 0.177 -0.698) 0.752 2.798 ( 9.485 10.395 -0.311) 14.075 2.914 ( 5.546 8.395 -0.055) 10.061 3.601 ( 2.162 5.418 -0.084) 5.834 3.772 ( -5.588 1.421 0.284) 5.773 5.414 ( 9.693 8.524 -0.060) 12.908 5.609 ( 0.773 6.143 0.238) 6.196 10.717 ( 10.333 -12.818 -0.071) 16.465 11.489 ( -24.514 -23.109 0.299) 33.690 11.597 ( 8.492 -10.352 0.201) 13.391 12.348 ( -27.638 -28.741 -0.088) 39.873 19.123 ( 6.537 13.882 -0.507) 15.353 19.167 ( 4.542 12.633 -0.024) 13.424 ======================= Grid point 227 (53/84) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( -0.695 7.853 0.171) 7.885 2.281 ( 0.695 7.853 0.171) 7.885 2.387 ( -0.720 1.150 0.601) 1.484 2.387 ( 0.720 1.150 0.601) 1.484 2.520 ( -1.387 0.066 -0.466) 1.465 2.520 ( 1.387 0.066 -0.466) 1.465 2.940 ( -3.337 9.644 -0.353) 10.211 2.940 ( 3.337 9.644 -0.353) 10.211 3.665 ( -4.394 4.733 0.070) 6.459 3.665 ( 4.394 4.733 0.070) 6.459 5.566 ( -4.926 7.001 0.111) 8.561 5.566 ( 4.926 7.001 0.111) 8.561 11.035 ( -19.670 -18.321 0.087) 26.881 11.035 ( 19.670 -18.321 0.087) 26.881 11.870 ( -18.519 -21.388 0.026) 28.291 11.870 ( 18.519 -21.388 0.026) 28.291 19.200 ( -1.129 13.767 -0.242) 13.815 19.200 ( 1.129 13.767 -0.242) 13.815 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.42 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.365 ( 2.150 2.150 0.251) 3.051 2.387 ( 2.448 2.448 0.347) 3.479 2.388 ( 2.570 2.570 0.559) 3.677 2.401 ( 0.391 0.391 0.353) 0.656 2.489 ( 2.015 2.015 -0.445) 2.884 2.527 ( 0.050 0.050 -0.572) 0.576 3.007 ( 8.691 8.691 -0.446) 12.298 3.068 ( 5.686 5.686 -0.193) 8.044 3.685 ( 2.972 2.972 0.075) 4.204 3.768 ( -1.344 -1.344 0.196) 1.911 5.582 ( 7.254 7.254 -0.145) 10.260 5.698 ( 2.200 2.200 0.112) 3.113 10.608 ( 2.034 2.034 0.086) 2.877 11.072 ( -17.596 -17.596 0.534) 24.890 11.452 ( -3.275 -3.275 -0.022) 4.631 11.821 ( -21.912 -21.912 -0.332) 30.990 19.333 ( 6.876 6.876 -0.519) 9.738 19.355 ( 5.838 5.838 -0.227) 8.260 ======================= Grid point 240 (55/84) ======================= q-point: (-0.50 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( -0.830 2.102 0.075) 2.261 2.391 ( 0.830 2.102 0.075) 2.261 2.414 ( -0.040 2.129 0.561) 2.202 2.414 ( 0.040 2.129 0.561) 2.202 2.523 ( -0.816 0.381 -0.357) 0.968 2.523 ( 0.816 0.381 -0.357) 0.968 3.116 ( -1.475 6.672 -0.420) 6.846 3.116 ( 1.475 6.672 -0.420) 6.846 3.733 ( -1.947 2.059 0.170) 2.839 3.733 ( 1.947 2.059 0.170) 2.839 5.690 ( -3.014 4.591 -0.042) 5.492 5.690 ( 3.014 4.591 -0.042) 5.492 10.766 ( -12.192 -7.794 0.442) 14.477 10.766 ( 12.192 -7.794 0.442) 14.477 11.500 ( -8.806 -14.068 -0.319) 16.600 11.500 ( 8.806 -14.068 -0.319) 16.600 19.408 ( -0.546 6.661 -0.414) 6.696 19.408 ( 0.546 6.661 -0.414) 6.696 ======================= Grid point 259 (56/84) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( 0.000 0.000 0.084) 0.084 2.405 ( 0.000 0.000 0.084) 0.084 2.440 ( 0.000 0.000 0.448) 0.448 2.440 ( 0.000 0.000 0.448) 0.448 2.531 ( 0.000 0.000 -0.263) 0.263 2.531 ( 0.000 0.000 -0.263) 0.263 3.187 ( 0.000 0.000 -0.498) 0.498 3.187 ( 0.000 0.000 -0.498) 0.498 3.753 ( 0.000 0.000 0.236) 0.236 3.753 ( 0.000 0.000 0.236) 0.236 5.739 ( 0.000 0.000 -0.090) 0.090 5.739 ( 0.000 0.000 -0.090) 0.090 10.694 ( 0.000 0.000 0.697) 0.697 10.694 ( 0.000 0.000 0.697) 0.697 11.344 ( 0.000 0.000 -0.570) 0.570 11.344 ( 0.000 0.000 -0.570) 0.570 19.476 ( 0.000 0.000 -0.474) 0.474 19.476 ( 0.000 0.000 -0.474) 0.474 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 0.000 0.000 3.862) 3.862 0.377 ( 0.000 0.000 3.862) 3.862 0.459 ( 0.000 0.000 4.683) 4.683 1.612 ( 0.000 0.000 -2.166) 2.166 1.612 ( 0.000 0.000 -2.166) 2.166 1.990 ( -0.000 0.000 1.206) 1.206 1.990 ( 0.000 0.000 1.206) 1.206 2.426 ( 0.000 0.000 -2.807) 2.807 3.198 ( 0.000 0.000 1.311) 1.311 3.526 ( 0.000 0.000 -0.052) 0.052 3.526 ( 0.000 0.000 -0.052) 0.052 5.370 ( 0.000 0.000 0.108) 0.108 11.350 ( 0.000 0.000 0.154) 0.154 11.350 ( 0.000 0.000 0.154) 0.154 11.410 ( 0.000 0.000 -0.095) 0.095 16.204 ( 0.000 0.000 -0.010) 0.010 16.204 ( -0.000 0.000 -0.010) 0.010 18.230 ( 0.000 0.000 -0.026) 0.026 ======================= Grid point 339 (58/84) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 1.347 0.000 3.166) 3.440 0.691 ( 22.796 0.000 2.320) 22.913 0.905 ( 34.510 0.000 1.135) 34.528 1.609 ( -0.256 0.000 -2.212) 2.226 1.753 ( 11.702 0.000 -2.111) 11.891 1.999 ( 0.959 0.000 1.142) 1.491 2.140 ( 9.262 0.000 -1.190) 9.338 2.410 ( 1.667 0.000 -2.743) 3.210 3.043 ( -9.047 0.000 1.275) 9.136 3.511 ( -1.476 0.000 -0.045) 1.477 3.806 ( 20.239 0.000 1.026) 20.265 5.295 ( -5.622 0.000 -0.114) 5.623 11.404 ( 0.098 0.000 -0.210) 0.232 11.447 ( 9.480 0.000 0.124) 9.481 13.039 ( 123.698 0.000 -18.978) 125.145 16.091 ( -14.434 0.000 0.011) 14.434 16.135 ( -6.814 0.000 -0.004) 6.814 17.879 ( -24.767 0.000 1.999) 24.848 ======================= Grid point 340 (59/84) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 14.484 0.000 -0.796) 14.505 1.149 ( 20.274 0.000 1.947) 20.367 1.560 ( 27.624 0.000 -0.089) 27.624 1.603 ( -0.279 0.000 -2.375) 2.392 2.022 ( 13.519 0.000 0.174) 13.521 2.041 ( 3.601 0.000 0.882) 3.707 2.231 ( 1.831 0.000 -0.094) 1.833 2.587 ( 12.994 0.000 -3.149) 13.370 2.885 ( -6.388 0.000 -0.396) 6.401 3.466 ( -2.983 0.000 -0.028) 2.983 4.243 ( 21.506 0.000 2.062) 21.605 5.178 ( -5.392 0.000 -0.206) 5.396 11.413 ( 0.970 0.000 -0.079) 0.973 11.731 ( 18.032 0.000 0.051) 18.032 15.175 ( 56.344 0.000 -0.646) 56.348 15.561 ( -14.776 0.000 -13.455) 19.984 15.928 ( -13.356 0.000 0.009) 13.356 17.583 ( -2.742 0.000 0.981) 2.912 ======================= Grid point 341 (60/84) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 21.291 0.000 -2.105) 21.395 1.469 ( 10.237 0.000 2.588) 10.559 1.602 ( 0.296 0.000 -2.810) 2.825 1.984 ( 13.463 0.000 -1.456) 13.541 2.173 ( 9.796 0.000 0.369) 9.803 2.267 ( 8.896 0.000 3.160) 9.440 2.314 ( 8.313 0.000 -0.676) 8.341 2.715 ( -4.392 0.000 3.381) 5.543 2.894 ( 9.334 0.000 -6.516) 11.384 3.389 ( -4.570 0.000 -0.008) 4.570 4.659 ( 18.771 0.000 2.026) 18.880 5.101 ( -1.407 0.000 0.001) 1.407 11.454 ( 3.425 0.000 -0.002) 3.425 12.172 ( 24.826 0.000 -0.028) 24.826 14.506 ( -47.470 0.000 3.178) 47.576 15.592 ( -19.348 0.000 0.016) 19.348 16.524 ( 41.476 0.000 -7.711) 42.187 17.643 ( 5.553 0.000 -0.082) 5.554 ======================= Grid point 342 (61/84) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 22.679 0.000 -2.060) 22.773 1.574 ( 1.643 0.000 1.505) 2.228 1.623 ( 1.326 0.000 -1.551) 2.041 2.156 ( 5.400 0.000 -0.784) 5.457 2.403 ( 4.394 0.000 2.351) 4.983 2.423 ( 13.661 0.000 0.056) 13.661 2.513 ( 9.267 0.000 0.473) 9.279 2.605 ( -5.290 0.000 0.196) 5.294 3.013 ( 0.846 0.000 -3.144) 3.256 3.278 ( -6.316 0.000 0.005) 6.316 4.995 ( 13.833 0.000 1.661) 13.932 5.134 ( 4.329 0.000 0.070) 4.329 11.567 ( 8.069 0.000 -0.044) 8.069 12.729 ( 29.295 0.000 -0.079) 29.295 13.576 ( -42.514 0.000 1.017) 42.527 15.143 ( -24.495 0.000 0.007) 24.495 17.130 ( 20.545 0.000 -1.567) 20.605 17.736 ( 2.627 0.000 -0.206) 2.636 ======================= Grid point 343 (62/84) ======================= q-point: ( 0.42 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 0.936 0.000 0.157) 0.949 1.632 ( -0.367 0.000 -0.199) 0.418 1.884 ( 20.338 0.000 -1.300) 20.379 2.253 ( 4.333 0.000 0.043) 4.334 2.410 ( -3.512 0.000 3.468) 4.936 2.512 ( -4.553 0.000 -3.699) 5.866 2.679 ( 6.996 0.000 0.433) 7.009 2.698 ( 12.772 0.000 -0.001) 12.772 2.944 ( -6.288 0.000 -0.919) 6.354 3.129 ( -8.303 0.000 0.006) 8.303 5.213 ( 7.339 0.000 1.253) 7.445 5.240 ( 4.852 0.000 0.212) 4.857 11.800 ( 15.125 0.000 -0.151) 15.126 12.792 ( -33.863 0.000 0.126) 33.863 13.352 ( 31.250 0.000 -0.087) 31.250 14.599 ( -28.460 0.000 -0.023) 28.460 17.445 ( 11.611 0.000 0.346) 11.616 17.736 ( -2.629 0.000 0.141) 2.633 ======================= Grid point 344 (63/84) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -0.982 0.000 -0.025) 0.983 1.616 ( 0.982 0.000 -0.025) 0.983 2.226 ( -11.370 0.000 1.686) 11.494 2.226 ( 11.370 0.000 1.686) 11.494 2.392 ( -5.462 0.000 -2.846) 6.159 2.392 ( 5.462 0.000 -2.846) 6.159 2.810 ( -6.264 0.000 0.346) 6.274 2.810 ( 6.264 0.000 0.346) 6.274 2.937 ( -10.546 0.000 0.000) 10.546 2.937 ( 10.546 0.000 0.000) 10.546 5.292 ( -0.387 0.000 0.695) 0.795 5.292 ( 0.387 0.000 0.695) 0.795 12.199 ( -24.141 0.000 -0.164) 24.141 12.199 ( 24.141 0.000 -0.164) 24.141 13.990 ( -30.851 0.000 -0.061) 30.851 13.990 ( 30.851 0.000 -0.061) 30.851 17.634 ( -7.139 0.000 0.532) 7.159 17.634 ( 7.139 0.000 0.532) 7.159 ======================= Grid point 352 (64/84) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 2.768 2.768 1.304) 4.125 0.785 ( 14.609 14.609 1.674) 20.729 1.242 ( 23.006 23.006 0.862) 32.546 1.667 ( 2.665 2.665 -2.287) 4.408 1.809 ( 7.326 7.326 -0.789) 10.390 2.038 ( 2.378 2.378 1.180) 3.564 2.192 ( 2.985 2.985 -1.316) 4.422 2.459 ( 6.983 6.983 -3.403) 10.445 2.942 ( -6.707 -6.707 0.639) 9.507 3.705 ( 8.284 8.284 0.077) 11.716 3.820 ( 7.851 7.851 1.720) 11.236 5.251 ( -3.776 -3.776 -0.202) 5.344 11.217 ( -2.617 -2.617 -0.234) 3.709 11.492 ( 0.175 0.175 0.617) 0.665 14.234 ( 87.272 87.272 -19.044) 124.882 15.980 ( -16.826 -16.826 -0.678) 23.805 15.980 ( -11.154 -11.154 -0.092) 15.774 17.723 ( -9.378 -9.378 1.782) 13.382 ======================= Grid point 353 (65/84) ======================= q-point: ( 0.17 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 15.207 4.259 -1.426) 15.856 1.183 ( 20.870 5.511 1.418) 21.632 1.680 ( 13.510 9.461 -0.513) 16.502 1.689 ( 4.949 7.810 -1.974) 9.454 2.031 ( 12.540 1.429 0.981) 12.659 2.101 ( 4.579 4.162 0.799) 6.239 2.223 ( 1.349 -0.605 -0.345) 1.518 2.686 ( 11.109 8.113 -0.313) 13.759 2.829 ( -2.450 -2.469 -3.122) 4.674 3.675 ( -4.656 17.696 0.516) 18.305 4.199 ( 21.490 -4.149 1.802) 21.961 5.166 ( -3.966 -0.988 -0.129) 4.089 11.320 ( 8.610 -9.395 -0.390) 12.749 11.524 ( 5.864 -11.119 0.802) 12.596 15.256 ( -35.561 -13.779 8.374) 39.046 15.723 ( -14.063 -16.786 0.165) 21.899 15.941 ( 57.885 45.442 -19.893) 76.232 17.673 ( 4.172 8.581 0.542) 9.557 ======================= Grid point 354 (66/84) ======================= q-point: ( 0.25 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 21.344 4.321 -2.110) 21.879 1.534 ( 11.695 6.187 2.221) 13.416 1.689 ( 0.356 7.914 -2.611) 8.341 1.974 ( 11.394 1.279 -0.965) 11.506 2.223 ( 6.269 2.002 0.825) 6.633 2.274 ( 10.129 1.446 1.936) 10.413 2.309 ( 8.678 -0.307 -0.776) 8.718 2.681 ( -4.856 -2.895 2.249) 6.084 2.989 ( 9.762 9.020 -4.641) 14.078 3.560 ( -6.424 14.773 0.310) 16.112 4.622 ( 19.359 -3.277 1.726) 19.711 5.117 ( -0.211 1.671 0.023) 1.685 11.419 ( 3.012 -3.123 0.007) 4.339 11.846 ( 23.334 -26.349 0.291) 35.197 14.360 ( -45.823 -14.202 2.661) 48.047 15.357 ( -20.803 -20.851 -0.028) 29.454 16.919 ( 34.866 33.033 -6.473) 48.464 17.811 ( 7.496 14.581 -0.082) 16.395 ======================= Grid point 355 (67/84) ======================= q-point: ( 0.33 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 21.199 3.638 -1.751) 21.580 1.661 ( 2.835 7.541 1.984) 8.297 1.708 ( 1.399 7.860 -2.216) 8.286 2.158 ( 6.310 0.947 -0.801) 6.431 2.378 ( 7.377 -1.432 2.117) 7.807 2.454 ( 8.968 1.721 1.074) 9.195 2.508 ( 8.853 -0.632 -0.750) 8.908 2.584 ( -3.951 -1.411 0.022) 4.196 3.095 ( 0.416 7.449 -2.262) 7.796 3.416 ( -7.684 12.059 0.109) 14.299 4.972 ( 14.544 -1.998 1.436) 14.751 5.165 ( 4.527 3.099 0.071) 5.487 11.515 ( 7.145 -5.235 0.000) 8.858 12.395 ( 29.461 -28.381 0.116) 40.908 13.462 ( -41.185 -11.083 0.881) 42.659 14.879 ( -25.829 -23.527 -0.034) 34.938 17.436 ( 17.797 26.274 -1.476) 31.768 17.932 ( 3.715 17.074 -0.126) 17.474 ======================= Grid point 356 (68/84) ======================= q-point: ( 0.42 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 1.467 6.600 0.063) 6.762 1.703 ( -0.195 6.639 -0.001) 6.642 1.933 ( 19.029 4.830 -1.249) 19.672 2.263 ( 4.525 1.232 -0.141) 4.692 2.411 ( -3.172 0.149 3.678) 4.859 2.503 ( -3.527 -0.566 -3.628) 5.092 2.655 ( 7.212 -1.524 1.273) 7.480 2.688 ( 8.415 -0.795 -1.082) 8.522 3.045 ( -3.223 8.731 -0.571) 9.325 3.248 ( -8.616 10.427 -0.008) 13.526 5.206 ( 8.148 -0.568 1.069) 8.237 5.265 ( 4.171 2.515 0.238) 4.876 11.733 ( 14.529 -6.768 -0.129) 16.028 12.700 ( -33.038 -9.019 0.104) 34.247 13.026 ( 31.819 -28.447 0.053) 42.681 14.310 ( -29.644 -25.834 -0.012) 39.321 17.711 ( 10.120 23.080 0.187) 25.202 17.953 ( -1.589 18.988 0.144) 19.055 ======================= Grid point 357 (69/84) ======================= q-point: (-0.50 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( -0.918 6.806 -0.003) 6.868 1.689 ( 0.918 6.806 -0.003) 6.868 2.255 ( -10.371 2.854 2.028) 10.947 2.255 ( 10.371 2.854 2.028) 10.947 2.391 ( -5.594 0.157 -3.064) 6.380 2.391 ( 5.594 0.157 -3.064) 6.380 2.755 ( -2.361 -2.856 0.396) 3.726 2.755 ( 2.361 -2.856 0.396) 3.726 3.078 ( -6.925 10.739 -0.054) 12.778 3.078 ( 6.925 10.739 -0.054) 12.778 5.301 ( -1.196 1.001 0.626) 1.681 5.301 ( 1.196 1.001 0.626) 1.681 12.121 ( -23.610 -7.772 -0.155) 24.857 12.121 ( 23.610 -7.772 -0.155) 24.857 13.679 ( -31.755 -27.555 0.018) 42.043 13.679 ( 31.755 -27.555 0.018) 42.043 17.874 ( -5.994 20.917 0.416) 21.762 17.874 ( 5.994 20.917 0.416) 21.762 ======================= Grid point 366 (70/84) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 14.293 14.293 -2.072) 20.320 1.405 ( 15.088 15.088 1.198) 21.372 1.827 ( 5.046 5.046 -2.521) 7.568 1.902 ( 9.731 9.731 -0.530) 13.771 2.106 ( 6.439 6.439 2.000) 9.324 2.184 ( 4.670 4.670 1.092) 6.694 2.222 ( 1.057 1.057 -1.199) 1.917 2.699 ( -3.772 -3.772 2.460) 5.875 2.987 ( 13.009 13.009 -4.758) 19.003 4.030 ( 2.256 2.256 2.121) 3.832 4.147 ( 12.591 12.591 0.188) 17.808 5.150 ( -0.158 -0.158 -0.009) 0.223 11.188 ( 0.357 0.357 0.279) 0.576 11.377 ( -4.854 -4.854 0.564) 6.887 14.726 ( -35.000 -35.000 3.820) 49.644 15.312 ( -21.531 -21.531 -0.139) 30.449 16.926 ( 43.549 43.549 -9.893) 62.377 17.903 ( 12.843 12.843 0.085) 18.163 ======================= Grid point 367 (71/84) ======================= q-point: ( 0.25 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 20.133 12.044 -1.949) 23.542 1.714 ( 12.425 11.218 1.953) 16.853 1.886 ( 1.526 10.213 -2.653) 10.662 2.059 ( 7.167 5.952 -0.573) 9.333 2.234 ( 4.153 0.393 2.361) 4.793 2.311 ( 8.507 1.003 -1.504) 8.697 2.325 ( 8.716 2.890 0.506) 9.196 2.621 ( -3.673 -2.772 1.326) 4.789 3.207 ( 7.401 10.701 -2.499) 13.249 3.890 ( -9.082 14.453 1.016) 17.100 4.560 ( 20.494 -1.006 0.829) 20.535 5.176 ( 2.892 4.172 0.037) 5.076 11.278 ( 0.949 -18.104 0.819) 18.148 11.394 ( 13.436 -6.368 -0.085) 14.868 13.935 ( -40.456 -26.832 1.706) 48.575 14.841 ( -24.902 -27.907 -0.101) 37.402 17.635 ( 26.103 33.219 -4.051) 42.442 18.156 ( 11.155 17.660 -0.044) 20.888 ======================= Grid point 368 (72/84) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 19.690 9.910 -1.346) 22.084 1.854 ( 2.818 10.806 2.028) 11.350 1.912 ( 1.562 11.276 -2.318) 11.618 2.215 ( 5.956 4.402 -0.892) 7.459 2.349 ( 7.489 -1.343 2.082) 7.888 2.487 ( 8.043 0.596 0.779) 8.103 2.494 ( 5.246 0.797 0.181) 5.309 2.564 ( 0.334 -0.508 -1.119) 1.274 3.277 ( -0.062 9.301 -1.147) 9.372 3.694 ( -9.880 13.197 0.426) 16.491 4.938 ( 16.080 -0.465 0.825) 16.108 5.261 ( 4.904 6.181 0.081) 7.891 11.321 ( 5.069 -15.711 0.195) 16.510 11.810 ( 25.005 -22.701 0.227) 33.773 13.128 ( -37.604 -21.296 0.587) 43.220 14.290 ( -28.893 -31.998 -0.053) 43.112 18.034 ( 14.066 29.103 -1.171) 32.345 18.336 ( 6.151 20.664 0.003) 21.560 ======================= Grid point 369 (73/84) ======================= q-point: ( 0.42 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 2.847 10.219 -0.034) 10.608 1.882 ( 0.008 10.297 0.313) 10.302 2.076 ( 15.328 8.783 -1.086) 17.699 2.308 ( 4.133 2.946 -0.658) 5.118 2.419 ( -1.867 0.784 3.790) 4.297 2.496 ( -1.026 -0.198 -2.837) 3.024 2.634 ( 5.897 -0.394 1.099) 6.011 2.683 ( 5.750 0.914 -1.269) 5.958 3.253 ( -0.494 10.698 -0.290) 10.713 3.493 ( -9.598 12.063 0.075) 15.415 5.206 ( 9.985 1.078 0.667) 10.065 5.345 ( 2.534 5.274 0.229) 5.855 11.508 ( 13.490 -15.864 -0.078) 20.824 12.377 ( 29.873 -30.624 0.218) 42.782 12.424 ( -30.868 -17.946 0.048) 35.706 13.669 ( -31.591 -34.292 0.024) 46.625 18.250 ( 7.834 27.082 -0.059) 28.192 18.404 ( 0.615 23.097 0.133) 23.106 ======================= Grid point 370 (74/84) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( -0.778 10.470 0.042) 10.499 1.872 ( 0.778 10.470 0.042) 10.499 2.332 ( -7.326 3.774 2.851) 8.720 2.332 ( 7.326 3.774 2.851) 8.720 2.412 ( -6.464 2.426 -3.491) 7.736 2.412 ( 6.464 2.426 -3.491) 7.736 2.718 ( -1.986 -0.501 0.273) 2.067 2.718 ( 1.986 -0.501 0.273) 2.067 3.318 ( -6.791 11.757 -0.058) 13.577 3.318 ( 6.791 11.757 -0.058) 13.577 5.341 ( -3.247 3.148 0.449) 4.544 5.341 ( 3.247 3.148 0.449) 4.544 11.876 ( -22.501 -16.306 -0.133) 27.788 11.876 ( 22.501 -16.306 -0.133) 27.788 13.015 ( -32.026 -34.176 0.122) 46.836 13.015 ( 32.026 -34.176 0.122) 46.836 18.369 ( -3.872 25.239 0.204) 25.535 18.369 ( 3.872 25.239 0.204) 25.535 ======================= Grid point 380 (75/84) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 17.336 17.336 -1.557) 24.567 1.960 ( 10.884 10.884 2.797) 15.644 2.065 ( 6.584 6.584 -3.650) 10.001 2.157 ( 3.857 3.857 0.251) 5.461 2.270 ( 2.935 2.935 1.430) 4.390 2.368 ( 4.807 4.807 -1.531) 6.969 2.418 ( 7.005 7.005 0.810) 9.939 2.570 ( -2.220 -2.220 0.862) 3.256 3.380 ( 5.772 5.772 -1.246) 8.257 4.020 ( -2.348 -2.348 1.296) 3.565 4.682 ( 13.114 13.114 0.067) 18.546 5.284 ( 6.149 6.149 0.050) 8.697 10.969 ( -9.129 -9.129 0.732) 12.931 11.389 ( 3.797 3.797 -0.016) 5.370 13.305 ( -33.461 -33.461 0.848) 47.329 14.250 ( -29.791 -29.791 -0.070) 42.131 18.205 ( 22.239 22.239 -2.006) 31.515 18.490 ( 14.384 14.384 0.026) 20.341 ======================= Grid point 381 (76/84) ======================= q-point: ( 0.33 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( 16.588 13.686 -0.929) 21.525 2.082 ( 2.231 10.827 2.147) 11.261 2.135 ( 1.875 9.793 -2.252) 10.222 2.303 ( 6.860 2.512 -0.553) 7.326 2.332 ( 4.711 0.616 1.084) 4.873 2.497 ( 5.721 1.963 -0.743) 6.094 2.527 ( 0.164 0.273 1.319) 1.357 2.598 ( 8.873 5.547 -0.434) 10.474 3.444 ( 0.964 6.666 -0.529) 6.757 3.885 ( -8.888 4.507 0.646) 9.986 4.994 ( 15.363 6.546 0.156) 16.700 5.406 ( 5.208 7.567 0.116) 9.187 10.913 ( 3.411 -19.310 0.283) 19.611 11.550 ( 12.100 -5.612 0.140) 13.339 12.617 ( -32.950 -27.782 0.333) 43.100 13.623 ( -31.459 -32.743 -0.023) 45.407 18.557 ( 12.823 21.510 -0.802) 25.055 18.728 ( 8.648 16.952 0.078) 19.030 ======================= Grid point 382 (77/84) ======================= q-point: ( 0.42 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 3.228 10.709 0.028) 11.185 2.100 ( -0.019 10.466 0.415) 10.475 2.256 ( 9.743 7.461 -0.605) 12.286 2.364 ( 2.171 2.128 -0.680) 3.116 2.444 ( 2.330 1.288 2.416) 3.595 2.496 ( 0.095 0.534 -1.540) 1.632 2.650 ( 6.590 2.956 0.129) 7.224 2.754 ( 4.850 6.196 -0.402) 7.879 3.454 ( 1.174 8.642 -0.145) 8.722 3.695 ( -9.175 7.096 0.174) 11.601 5.268 ( 11.054 5.264 0.227) 12.246 5.474 ( 0.979 7.060 0.196) 7.130 11.095 ( 14.013 -22.286 -0.040) 26.325 11.882 ( 20.302 -17.807 0.198) 27.006 11.986 ( -28.384 -23.956 0.061) 37.142 12.977 ( -31.238 -32.614 0.038) 45.160 18.753 ( 6.808 21.377 -0.227) 22.436 18.843 ( 2.716 19.053 0.083) 19.246 ======================= Grid point 383 (78/84) ======================= q-point: (-0.50 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( -0.633 10.541 0.079) 10.560 2.092 ( 0.633 10.541 0.079) 10.560 2.379 ( -1.941 1.286 1.022) 2.542 2.379 ( 1.941 1.286 1.022) 2.542 2.483 ( -2.432 2.908 -1.081) 3.942 2.483 ( 2.432 2.908 -1.081) 3.942 2.763 ( -3.605 5.661 -0.119) 6.712 2.763 ( 3.605 5.661 -0.119) 6.712 3.530 ( -6.390 8.649 -0.010) 10.754 3.530 ( 6.390 8.649 -0.010) 10.754 5.434 ( -5.038 5.883 0.237) 7.749 5.434 ( 5.038 5.883 0.237) 7.749 11.468 ( -22.089 -22.395 -0.082) 31.456 11.468 ( 22.089 -22.395 -0.082) 31.456 12.372 ( -27.312 -27.855 0.133) 39.011 12.372 ( 27.312 -27.855 0.133) 39.011 18.845 ( -2.282 20.608 0.009) 20.734 18.845 ( 2.282 20.608 0.009) 20.734 ======================= Grid point 394 (79/84) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( 11.471 11.471 -0.418) 16.228 2.251 ( 4.872 4.872 1.104) 6.978 2.287 ( 2.910 2.910 0.682) 4.171 2.333 ( 5.152 5.152 -1.256) 7.394 2.371 ( 1.626 1.626 -0.171) 2.306 2.516 ( -0.529 -0.529 -0.285) 0.800 2.603 ( 7.992 7.992 -0.032) 11.303 2.759 ( 8.885 8.885 0.269) 12.568 3.546 ( 3.433 3.433 -0.213) 4.860 3.884 ( -3.647 -3.647 0.448) 5.178 5.188 ( 11.343 11.343 -0.083) 16.042 5.546 ( 5.557 5.557 0.157) 7.860 10.655 ( -4.947 -4.947 0.070) 6.996 11.508 ( 1.133 1.133 0.158) 1.610 12.037 ( -28.064 -28.064 0.233) 39.689 12.962 ( -31.752 -31.752 -0.033) 44.904 18.910 ( 13.274 13.274 -0.515) 18.780 19.013 ( 10.759 10.759 0.070) 15.215 ======================= Grid point 395 (80/84) ======================= q-point: ( 0.42 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( 2.327 8.101 0.151) 8.430 2.290 ( -0.026 7.729 0.354) 7.737 2.354 ( 4.352 2.672 0.193) 5.111 2.395 ( 0.804 1.060 0.073) 1.332 2.455 ( 4.615 0.270 0.022) 4.623 2.510 ( 0.120 0.278 -0.614) 0.685 2.792 ( 9.282 10.141 -0.187) 13.748 2.913 ( 5.091 8.500 -0.032) 9.908 3.600 ( 2.366 5.577 -0.043) 6.058 3.778 ( -5.927 1.327 0.165) 6.076 5.413 ( 9.848 8.293 -0.037) 12.874 5.614 ( 0.699 6.044 0.147) 6.086 10.715 ( 10.331 -12.791 -0.047) 16.442 11.495 ( -24.648 -22.850 0.183) 33.611 11.601 ( 8.372 -10.503 0.127) 13.432 12.347 ( -27.614 -28.970 -0.052) 40.023 19.112 ( 6.820 13.808 -0.313) 15.404 19.166 ( 4.358 12.446 -0.015) 13.187 ======================= Grid point 396 (81/84) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( -0.552 7.852 0.097) 7.872 2.284 ( 0.552 7.852 0.097) 7.872 2.400 ( -0.551 0.940 0.459) 1.182 2.400 ( 0.551 0.940 0.459) 1.182 2.510 ( -0.852 0.276 -0.367) 0.968 2.510 ( 0.852 0.276 -0.367) 0.968 2.933 ( -3.456 9.637 -0.218) 10.240 2.933 ( 3.456 9.637 -0.218) 10.240 3.667 ( -4.510 4.818 0.041) 6.599 3.667 ( 4.510 4.818 0.041) 6.599 5.569 ( -5.088 6.791 0.069) 8.486 5.569 ( 5.088 6.791 0.069) 8.486 11.036 ( -19.921 -18.040 0.048) 26.875 11.036 ( 19.921 -18.040 0.048) 26.875 11.870 ( -18.333 -21.657 0.021) 28.375 11.870 ( 18.333 -21.657 0.021) 28.375 19.196 ( -1.369 13.552 -0.150) 13.622 19.196 ( 1.369 13.552 -0.150) 13.622 ======================= Grid point 408 (82/84) ======================= q-point: ( 0.42 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( 2.212 2.212 0.232) 3.137 2.388 ( 1.464 1.464 -0.099) 2.073 2.400 ( 2.420 2.420 0.432) 3.449 2.415 ( 1.094 1.094 0.594) 1.657 2.479 ( 2.245 2.245 -0.362) 3.195 2.514 ( 0.319 0.319 -0.492) 0.668 2.998 ( 8.634 8.634 -0.279) 12.214 3.064 ( 5.419 5.419 -0.119) 7.665 3.687 ( 3.110 3.110 0.051) 4.398 3.772 ( -1.387 -1.387 0.118) 1.965 5.579 ( 7.289 7.289 -0.089) 10.309 5.700 ( 2.054 2.054 0.069) 2.905 10.610 ( 2.321 2.321 0.045) 3.283 11.082 ( -17.461 -17.461 0.329) 24.696 11.452 ( -3.558 -3.558 -0.005) 5.032 11.814 ( -22.097 -22.097 -0.205) 31.251 19.323 ( 6.925 6.925 -0.321) 9.798 19.350 ( 5.635 5.635 -0.141) 7.971 ======================= Grid point 409 (83/84) ======================= q-point: (-0.50 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.392 ( -0.459 2.127 0.047) 2.176 2.392 ( 0.459 2.127 0.047) 2.176 2.426 ( -0.136 1.950 0.408) 1.997 2.426 ( 0.136 1.950 0.408) 1.997 2.515 ( -0.687 0.512 -0.282) 0.902 2.515 ( 0.687 0.512 -0.282) 0.902 3.107 ( -1.607 6.556 -0.261) 6.755 3.107 ( 1.607 6.556 -0.261) 6.755 3.736 ( -1.983 2.166 0.105) 2.938 3.736 ( 1.983 2.166 0.105) 2.938 5.689 ( -3.159 4.494 -0.026) 5.493 5.689 ( 3.159 4.494 -0.026) 5.493 10.775 ( -12.510 -7.405 0.266) 14.540 10.775 ( 12.510 -7.405 0.266) 14.540 11.493 ( -8.577 -14.449 -0.192) 16.804 11.493 ( 8.577 -14.449 -0.192) 16.804 19.400 ( -0.699 6.543 -0.256) 6.585 19.400 ( 0.699 6.543 -0.256) 6.585 ======================= Grid point 428 (84/84) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.406 ( 0.000 0.000 0.052) 0.052 2.406 ( 0.000 0.000 0.052) 0.052 2.449 ( 0.000 0.000 0.321) 0.321 2.449 ( 0.000 0.000 0.321) 0.321 2.525 ( 0.000 0.000 -0.207) 0.207 2.525 ( 0.000 0.000 -0.207) 0.207 3.177 ( 0.000 0.000 -0.309) 0.309 3.177 ( 0.000 0.000 -0.309) 0.309 3.758 ( 0.000 0.000 0.146) 0.146 3.758 ( 0.000 0.000 0.146) 0.146 5.737 ( 0.000 0.000 -0.056) 0.056 5.737 ( 0.000 0.000 -0.056) 0.056 10.708 ( 0.000 0.000 0.431) 0.431 10.708 ( 0.000 0.000 0.431) 0.431 11.333 ( 0.000 0.000 -0.352) 0.352 11.333 ( 0.000 0.000 -0.352) 0.352 19.466 ( 0.000 0.000 -0.293) 0.293 19.466 ( 0.000 0.000 -0.293) 0.293 =================== 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 3/12960 10.0 491.391 491.391 36.808 0.000 0.000 0.000 3/12960 20.0 188.965 188.965 7.626 0.000 0.000 0.000 3/12960 30.0 120.348 120.348 4.472 0.000 0.000 0.000 3/12960 40.0 86.953 86.953 3.344 0.000 0.000 0.000 3/12960 50.0 67.620 67.620 2.687 0.000 0.000 0.000 3/12960 60.0 55.292 55.292 2.242 0.000 0.000 0.000 3/12960 70.0 46.866 46.866 1.922 0.000 0.000 0.000 3/12960 80.0 40.788 40.788 1.681 0.000 0.000 0.000 3/12960 90.0 36.210 36.210 1.495 0.000 0.000 0.000 3/12960 100.0 32.637 32.637 1.347 0.000 0.000 0.000 3/12960 110.0 29.764 29.764 1.228 0.000 0.000 0.000 3/12960 120.0 27.397 27.397 1.130 0.000 0.000 0.000 3/12960 130.0 25.407 25.407 1.048 0.000 0.000 0.000 3/12960 140.0 23.706 23.706 0.978 0.000 0.000 0.000 3/12960 150.0 22.232 22.232 0.918 0.000 0.000 0.000 3/12960 160.0 20.940 20.940 0.865 0.000 0.000 0.000 3/12960 170.0 19.796 19.796 0.819 0.000 0.000 0.000 3/12960 180.0 18.776 18.776 0.778 0.000 0.000 0.000 3/12960 190.0 17.859 17.859 0.741 0.000 0.000 0.000 3/12960 200.0 17.029 17.029 0.708 0.000 0.000 0.000 3/12960 210.0 16.275 16.275 0.678 0.000 0.000 0.000 3/12960 220.0 15.586 15.586 0.651 0.000 0.000 0.000 3/12960 230.0 14.953 14.953 0.625 0.000 0.000 0.000 3/12960 240.0 14.370 14.370 0.602 0.000 0.000 0.000 3/12960 250.0 13.832 13.832 0.580 0.000 0.000 0.000 3/12960 260.0 13.332 13.332 0.560 0.000 0.000 0.000 3/12960 270.0 12.868 12.868 0.542 0.000 0.000 0.000 3/12960 280.0 12.434 12.434 0.524 0.000 0.000 0.000 3/12960 290.0 12.029 12.029 0.508 0.000 0.000 0.000 3/12960 300.0 11.649 11.649 0.492 0.000 0.000 0.000 3/12960 310.0 11.293 11.293 0.478 0.000 0.000 0.000 3/12960 320.0 10.958 10.958 0.464 0.000 0.000 0.000 3/12960 330.0 10.641 10.641 0.451 0.000 0.000 0.000 3/12960 340.0 10.343 10.343 0.439 0.000 0.000 0.000 3/12960 350.0 10.061 10.061 0.427 0.000 0.000 0.000 3/12960 360.0 9.793 9.793 0.416 0.000 0.000 0.000 3/12960 370.0 9.539 9.539 0.406 0.000 0.000 0.000 3/12960 380.0 9.298 9.298 0.396 0.000 0.000 0.000 3/12960 390.0 9.069 9.069 0.387 0.000 0.000 0.000 3/12960 400.0 8.851 8.851 0.377 0.000 0.000 0.000 3/12960 410.0 8.643 8.643 0.369 0.000 0.000 0.000 3/12960 420.0 8.444 8.444 0.361 0.000 0.000 0.000 3/12960 430.0 8.254 8.254 0.353 0.000 0.000 0.000 3/12960 440.0 8.073 8.073 0.345 0.000 0.000 0.000 3/12960 450.0 7.899 7.899 0.338 0.000 0.000 0.000 3/12960 460.0 7.733 7.733 0.331 0.000 0.000 0.000 3/12960 470.0 7.573 7.573 0.324 0.000 0.000 0.000 3/12960 480.0 7.420 7.420 0.318 0.000 0.000 0.000 3/12960 490.0 7.273 7.273 0.312 0.000 0.000 0.000 3/12960 500.0 7.131 7.131 0.306 0.000 0.000 0.000 3/12960 510.0 6.995 6.995 0.300 0.000 0.000 0.000 3/12960 520.0 6.864 6.864 0.294 0.000 0.000 0.000 3/12960 530.0 6.737 6.737 0.289 0.000 0.000 0.000 3/12960 540.0 6.616 6.616 0.284 0.000 0.000 0.000 3/12960 550.0 6.498 6.498 0.279 0.000 0.000 0.000 3/12960 560.0 6.385 6.385 0.274 0.000 0.000 0.000 3/12960 570.0 6.275 6.275 0.270 0.000 0.000 0.000 3/12960 580.0 6.169 6.169 0.265 0.000 0.000 0.000 3/12960 590.0 6.067 6.067 0.261 0.000 0.000 0.000 3/12960 600.0 5.968 5.968 0.257 0.000 0.000 0.000 3/12960 610.0 5.872 5.872 0.252 0.000 0.000 0.000 3/12960 620.0 5.779 5.779 0.249 0.000 0.000 0.000 3/12960 630.0 5.689 5.689 0.245 0.000 0.000 0.000 3/12960 640.0 5.601 5.601 0.241 0.000 0.000 0.000 3/12960 650.0 5.517 5.517 0.237 0.000 0.000 0.000 3/12960 660.0 5.435 5.435 0.234 0.000 0.000 0.000 3/12960 670.0 5.355 5.355 0.231 0.000 0.000 0.000 3/12960 680.0 5.277 5.277 0.227 0.000 0.000 0.000 3/12960 690.0 5.202 5.202 0.224 0.000 0.000 0.000 3/12960 700.0 5.129 5.129 0.221 0.000 0.000 0.000 3/12960 710.0 5.058 5.058 0.218 0.000 0.000 0.000 3/12960 720.0 4.989 4.989 0.215 0.000 0.000 0.000 3/12960 730.0 4.921 4.921 0.212 0.000 0.000 0.000 3/12960 740.0 4.856 4.856 0.209 0.000 0.000 0.000 3/12960 750.0 4.792 4.792 0.207 0.000 0.000 0.000 3/12960 760.0 4.730 4.730 0.204 0.000 0.000 0.000 3/12960 770.0 4.669 4.669 0.201 0.000 0.000 0.000 3/12960 780.0 4.610 4.610 0.199 0.000 0.000 0.000 3/12960 790.0 4.552 4.552 0.196 0.000 0.000 0.000 3/12960 800.0 4.496 4.496 0.194 0.000 0.000 0.000 3/12960 810.0 4.441 4.441 0.192 0.000 0.000 0.000 3/12960 820.0 4.388 4.388 0.189 0.000 0.000 0.000 3/12960 830.0 4.335 4.335 0.187 0.000 0.000 0.000 3/12960 840.0 4.284 4.284 0.185 0.000 0.000 0.000 3/12960 850.0 4.234 4.234 0.183 0.000 0.000 0.000 3/12960 860.0 4.186 4.186 0.181 0.000 0.000 0.000 3/12960 870.0 4.138 4.138 0.179 0.000 0.000 0.000 3/12960 880.0 4.092 4.092 0.177 0.000 0.000 0.000 3/12960 890.0 4.046 4.046 0.175 0.000 0.000 0.000 3/12960 900.0 4.002 4.002 0.173 0.000 0.000 0.000 3/12960 910.0 3.958 3.958 0.171 0.000 0.000 0.000 3/12960 920.0 3.915 3.915 0.169 0.000 0.000 0.000 3/12960 930.0 3.874 3.874 0.167 0.000 0.000 0.000 3/12960 940.0 3.833 3.833 0.165 0.000 0.000 0.000 3/12960 950.0 3.793 3.793 0.164 0.000 0.000 0.000 3/12960 960.0 3.754 3.754 0.162 0.000 0.000 0.000 3/12960 970.0 3.715 3.715 0.160 0.000 0.000 0.000 3/12960 980.0 3.678 3.678 0.159 0.000 0.000 0.000 3/12960 990.0 3.641 3.641 0.157 0.000 0.000 0.000 3/12960 1000.0 3.605 3.605 0.156 0.000 0.000 0.000 3/12960 Thermal conductivity related properties were written into "kappa-m12125.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:45:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|