----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:22:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42m (121) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.009016245000000 4.009016245000000 3.486722315000000 b 4.009016245000000 -4.009016245000000 3.486722315000000 c 4.009016245000000 4.009016245000000 -3.486722315000000 Atomic positions (fractional): *1 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 2 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 *3 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 *4 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 *5 Se 0.90737469285261 0.55864805707313 0.00000000000000 78.960 6 Se 0.55864805707313 0.90737469285261 0.00000000000000 78.960 7 Se 0.44135194292687 0.44135194292687 0.34872663577948 78.960 8 Se 0.09262530714739 0.09262530714739 0.65127336422052 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.018032490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.018032490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.973444630000000 Atomic positions (fractional): *1 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 2 3 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 1 4 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 2 *5 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 3 6 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 3 *7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 4 8 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 4 *9 Se 0.82563668211026 0.17436331788974 0.73301137496287 78.960 > 5 10 Se 0.17436331788974 0.82563668211026 0.73301137496287 78.960 > 6 11 Se 0.17436331788974 0.17436331788974 0.26698862503713 78.960 > 7 12 Se 0.32563668211026 0.32563668211026 0.76698862503713 78.960 > 8 13 Se 0.32563668211026 0.67436331788974 0.23301137496287 78.960 > 5 14 Se 0.67436331788974 0.32563668211026 0.23301137496287 78.960 > 6 15 Se 0.67436331788974 0.67436331788974 0.76698862503713 78.960 > 7 16 Se 0.82563668211026 0.82563668211026 0.26698862503713 78.960 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.036064979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.036064979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.946889260000001 Atomic positions (fractional): *1 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.25000000000000 0.50000000000000 0.00000000000000 39.098 > 1 4 K 0.75000000000000 0.50000000000000 0.00000000000000 39.098 > 1 5 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 1 6 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 1 7 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 1 8 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 1 9 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 2 10 K 0.50000000000000 0.25000000000000 0.00000000000000 39.098 > 2 11 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 2 12 K 0.50000000000000 0.75000000000000 0.00000000000000 39.098 > 2 13 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 2 14 K 0.50000000000000 0.25000000000000 0.50000000000000 39.098 > 2 15 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 2 16 K 0.50000000000000 0.75000000000000 0.50000000000000 39.098 > 2 17 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 1 18 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 1 19 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 1 20 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 1 21 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 1 22 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 1 23 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 1 24 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 1 25 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 2 26 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 2 27 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 2 28 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 2 29 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 2 30 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 2 31 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 2 32 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 2 *33 Sn 0.00000000000000 0.00000000000000 0.25000000000000 118.710 > 3 34 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 3 35 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 3 36 Sn 0.50000000000000 0.50000000000000 0.25000000000000 118.710 > 3 37 Sn 0.00000000000000 0.00000000000000 0.75000000000000 118.710 > 3 38 Sn 0.50000000000000 0.00000000000000 0.75000000000000 118.710 > 3 39 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 3 40 Sn 0.50000000000000 0.50000000000000 0.75000000000000 118.710 > 3 41 Sn 0.25000000000000 0.25000000000000 0.00000000000000 118.710 > 3 42 Sn 0.75000000000000 0.25000000000000 0.00000000000000 118.710 > 3 43 Sn 0.25000000000000 0.75000000000000 0.00000000000000 118.710 > 3 44 Sn 0.75000000000000 0.75000000000000 0.00000000000000 118.710 > 3 45 Sn 0.25000000000000 0.25000000000000 0.50000000000000 118.710 > 3 46 Sn 0.75000000000000 0.25000000000000 0.50000000000000 118.710 > 3 47 Sn 0.25000000000000 0.75000000000000 0.50000000000000 118.710 > 3 48 Sn 0.75000000000000 0.75000000000000 0.50000000000000 118.710 > 3 *49 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 4 50 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 4 51 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 4 52 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 4 53 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 4 54 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 4 55 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 4 56 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 4 57 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 4 58 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 4 59 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 4 60 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 4 61 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 4 62 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 4 63 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 4 64 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 4 *65 Se 0.41281834105513 0.08718165894487 0.36650568748144 78.960 > 5 66 Se 0.91281834105513 0.08718165894487 0.36650568748144 78.960 > 5 67 Se 0.41281834105513 0.58718165894487 0.36650568748144 78.960 > 5 68 Se 0.91281834105513 0.58718165894487 0.36650568748144 78.960 > 5 69 Se 0.41281834105513 0.08718165894487 0.86650568748144 78.960 > 5 70 Se 0.91281834105513 0.08718165894487 0.86650568748144 78.960 > 5 71 Se 0.41281834105513 0.58718165894487 0.86650568748144 78.960 > 5 72 Se 0.91281834105513 0.58718165894487 0.86650568748144 78.960 > 5 73 Se 0.08718165894487 0.41281834105513 0.36650568748144 78.960 > 6 74 Se 0.58718165894487 0.41281834105513 0.36650568748144 78.960 > 6 75 Se 0.08718165894487 0.91281834105513 0.36650568748144 78.960 > 6 76 Se 0.58718165894487 0.91281834105513 0.36650568748144 78.960 > 6 77 Se 0.08718165894487 0.41281834105513 0.86650568748144 78.960 > 6 78 Se 0.58718165894487 0.41281834105513 0.86650568748144 78.960 > 6 79 Se 0.08718165894487 0.91281834105513 0.86650568748144 78.960 > 6 80 Se 0.58718165894487 0.91281834105513 0.86650568748144 78.960 > 6 81 Se 0.08718165894487 0.08718165894487 0.13349431251856 78.960 > 7 82 Se 0.58718165894487 0.08718165894487 0.13349431251856 78.960 > 7 83 Se 0.08718165894487 0.58718165894487 0.13349431251856 78.960 > 7 84 Se 0.58718165894487 0.58718165894487 0.13349431251856 78.960 > 7 85 Se 0.08718165894487 0.08718165894487 0.63349431251856 78.960 > 7 86 Se 0.58718165894487 0.08718165894487 0.63349431251856 78.960 > 7 87 Se 0.08718165894487 0.58718165894487 0.63349431251856 78.960 > 7 88 Se 0.58718165894487 0.58718165894487 0.63349431251856 78.960 > 7 89 Se 0.16281834105513 0.16281834105513 0.38349431251856 78.960 > 8 90 Se 0.66281834105513 0.16281834105513 0.38349431251856 78.960 > 8 91 Se 0.16281834105513 0.66281834105513 0.38349431251856 78.960 > 8 92 Se 0.66281834105513 0.66281834105513 0.38349431251856 78.960 > 8 93 Se 0.16281834105513 0.16281834105513 0.88349431251856 78.960 > 8 94 Se 0.66281834105513 0.16281834105513 0.88349431251856 78.960 > 8 95 Se 0.16281834105513 0.66281834105513 0.88349431251856 78.960 > 8 96 Se 0.66281834105513 0.66281834105513 0.88349431251856 78.960 > 8 97 Se 0.16281834105513 0.33718165894487 0.11650568748144 78.960 > 5 98 Se 0.66281834105513 0.33718165894487 0.11650568748144 78.960 > 5 99 Se 0.16281834105513 0.83718165894487 0.11650568748144 78.960 > 5 100 Se 0.66281834105513 0.83718165894487 0.11650568748144 78.960 > 5 101 Se 0.16281834105513 0.33718165894487 0.61650568748144 78.960 > 5 102 Se 0.66281834105513 0.33718165894487 0.61650568748144 78.960 > 5 103 Se 0.16281834105513 0.83718165894487 0.61650568748144 78.960 > 5 104 Se 0.66281834105513 0.83718165894487 0.61650568748144 78.960 > 5 105 Se 0.33718165894487 0.16281834105513 0.11650568748144 78.960 > 6 106 Se 0.83718165894487 0.16281834105513 0.11650568748144 78.960 > 6 107 Se 0.33718165894487 0.66281834105513 0.11650568748144 78.960 > 6 108 Se 0.83718165894487 0.66281834105513 0.11650568748144 78.960 > 6 109 Se 0.33718165894487 0.16281834105513 0.61650568748144 78.960 > 6 110 Se 0.83718165894487 0.16281834105513 0.61650568748144 78.960 > 6 111 Se 0.33718165894487 0.66281834105513 0.61650568748144 78.960 > 6 112 Se 0.83718165894487 0.66281834105513 0.61650568748144 78.960 > 6 113 Se 0.33718165894487 0.33718165894487 0.38349431251856 78.960 > 7 114 Se 0.83718165894487 0.33718165894487 0.38349431251856 78.960 > 7 115 Se 0.33718165894487 0.83718165894487 0.38349431251856 78.960 > 7 116 Se 0.83718165894487 0.83718165894487 0.38349431251856 78.960 > 7 117 Se 0.33718165894487 0.33718165894487 0.88349431251856 78.960 > 7 118 Se 0.83718165894487 0.33718165894487 0.88349431251856 78.960 > 7 119 Se 0.33718165894487 0.83718165894487 0.88349431251856 78.960 > 7 120 Se 0.83718165894487 0.83718165894487 0.88349431251856 78.960 > 7 121 Se 0.41281834105513 0.41281834105513 0.13349431251856 78.960 > 8 122 Se 0.91281834105513 0.41281834105513 0.13349431251856 78.960 > 8 123 Se 0.41281834105513 0.91281834105513 0.13349431251856 78.960 > 8 124 Se 0.91281834105513 0.91281834105513 0.13349431251856 78.960 > 8 125 Se 0.41281834105513 0.41281834105513 0.63349431251856 78.960 > 8 126 Se 0.91281834105513 0.41281834105513 0.63349431251856 78.960 > 8 127 Se 0.41281834105513 0.91281834105513 0.63349431251856 78.960 > 8 128 Se 0.91281834105513 0.91281834105513 0.63349431251856 78.960 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8897092 0.0000000 0.0000000 0.0000000 5.8897092 0.0000000 0.0000000 0.0000000 8.8254306 -------------------------- Born effective charges -------------------------- 1 K 1.3571297 0.0000000 0.0000000 0.0000000 1.4043681 0.0000000 0.0000000 0.0000000 1.0569001 2 K 1.4043681 0.0000000 0.0000000 0.0000000 1.3571297 0.0000000 0.0000000 0.0000000 1.0569001 3 Sn 2.1725494 0.0000000 0.0000000 0.0000000 2.1725494 0.0000000 0.0000000 0.0000000 4.2050331 4 Hg 1.8598980 0.0000000 0.0000000 0.0000000 1.8598980 0.0000000 0.0000000 0.0000000 3.5645676 5 Se -1.6984863 0.2406453 -0.2102167 0.2406453 -1.6984863 0.2102167 0.1155227 -0.1155227 -2.4708502 6 Se -1.6984863 0.2406453 0.2102167 0.2406453 -1.6984863 -0.2102167 -0.1155227 0.1155227 -2.4708502 7 Se -1.6984863 -0.2406453 -0.2102167 -0.2406453 -1.6984863 -0.2102167 0.1155227 0.1155227 -2.4708502 8 Se -1.6984863 -0.2406453 0.2102167 -0.2406453 -1.6984863 0.2102167 -0.1155227 -0.1155227 -2.4708502 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5640/5640 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 663 Number of blocks in projector: 663 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: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 184 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 115 Use standard eigh solver. Tree of FC basis block matrices: - (663, 651), data: False |-- (115, 111), data: True |-- (124, 123), data: True |-- (184, 179), data: True |-- (240, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.679 Solver_block: 160 / 160 - Time: 0.436 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.129 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 5640/5640 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 663 Number of blocks in projector: 663 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: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 184 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 115 Use standard eigh solver. Tree of FC basis block matrices: - (663, 651), data: False |-- (115, 111), data: True |-- (124, 123), data: True |-- (184, 179), data: True |-- (240, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:22:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:22:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42m (121) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.009016245000000 4.009016245000000 3.486722315000000 b 4.009016245000000 -4.009016245000000 3.486722315000000 c 4.009016245000000 4.009016245000000 -3.486722315000000 Atomic positions (fractional): 1 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 2 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 3 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 4 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 5 Se 0.90737469285261 0.55864805707313 0.00000000000000 78.960 6 Se 0.55864805707313 0.90737469285261 0.00000000000000 78.960 7 Se 0.44135194292687 0.44135194292687 0.34872663577948 78.960 8 Se 0.09262530714739 0.09262530714739 0.65127336422052 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.036064979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.036064979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.946889260000001 Atomic positions (fractional): 1 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.25000000000000 0.50000000000000 0.00000000000000 39.098 > 1 4 K 0.75000000000000 0.50000000000000 0.00000000000000 39.098 > 1 5 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 1 6 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 1 7 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 1 8 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 1 9 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 9 10 K 0.50000000000000 0.25000000000000 0.00000000000000 39.098 > 9 11 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 9 12 K 0.50000000000000 0.75000000000000 0.00000000000000 39.098 > 9 13 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 9 14 K 0.50000000000000 0.25000000000000 0.50000000000000 39.098 > 9 15 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 9 16 K 0.50000000000000 0.75000000000000 0.50000000000000 39.098 > 9 17 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 1 18 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 1 19 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 1 20 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 1 21 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 1 22 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 1 23 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 1 24 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 1 25 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 9 26 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 9 27 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 9 28 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 9 29 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 9 30 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 9 31 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 9 32 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 9 33 Sn 0.00000000000000 0.00000000000000 0.25000000000000 118.710 > 33 34 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 33 35 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 33 36 Sn 0.50000000000000 0.50000000000000 0.25000000000000 118.710 > 33 37 Sn 0.00000000000000 0.00000000000000 0.75000000000000 118.710 > 33 38 Sn 0.50000000000000 0.00000000000000 0.75000000000000 118.710 > 33 39 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 33 40 Sn 0.50000000000000 0.50000000000000 0.75000000000000 118.710 > 33 41 Sn 0.25000000000000 0.25000000000000 0.00000000000000 118.710 > 33 42 Sn 0.75000000000000 0.25000000000000 0.00000000000000 118.710 > 33 43 Sn 0.25000000000000 0.75000000000000 0.00000000000000 118.710 > 33 44 Sn 0.75000000000000 0.75000000000000 0.00000000000000 118.710 > 33 45 Sn 0.25000000000000 0.25000000000000 0.50000000000000 118.710 > 33 46 Sn 0.75000000000000 0.25000000000000 0.50000000000000 118.710 > 33 47 Sn 0.25000000000000 0.75000000000000 0.50000000000000 118.710 > 33 48 Sn 0.75000000000000 0.75000000000000 0.50000000000000 118.710 > 33 49 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 49 50 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 49 51 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 49 52 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 49 53 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 49 54 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 49 55 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 49 56 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 49 57 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 49 58 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 49 59 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 49 60 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 49 61 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 49 62 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 49 63 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 49 64 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 49 65 Se 0.41281834105513 0.08718165894487 0.36650568748144 78.960 > 65 66 Se 0.91281834105513 0.08718165894487 0.36650568748144 78.960 > 65 67 Se 0.41281834105513 0.58718165894487 0.36650568748144 78.960 > 65 68 Se 0.91281834105513 0.58718165894487 0.36650568748144 78.960 > 65 69 Se 0.41281834105513 0.08718165894487 0.86650568748144 78.960 > 65 70 Se 0.91281834105513 0.08718165894487 0.86650568748144 78.960 > 65 71 Se 0.41281834105513 0.58718165894487 0.86650568748144 78.960 > 65 72 Se 0.91281834105513 0.58718165894487 0.86650568748144 78.960 > 65 73 Se 0.08718165894487 0.41281834105513 0.36650568748144 78.960 > 73 74 Se 0.58718165894487 0.41281834105513 0.36650568748144 78.960 > 73 75 Se 0.08718165894487 0.91281834105513 0.36650568748144 78.960 > 73 76 Se 0.58718165894487 0.91281834105513 0.36650568748144 78.960 > 73 77 Se 0.08718165894487 0.41281834105513 0.86650568748144 78.960 > 73 78 Se 0.58718165894487 0.41281834105513 0.86650568748144 78.960 > 73 79 Se 0.08718165894487 0.91281834105513 0.86650568748144 78.960 > 73 80 Se 0.58718165894487 0.91281834105513 0.86650568748144 78.960 > 73 81 Se 0.08718165894487 0.08718165894487 0.13349431251856 78.960 > 81 82 Se 0.58718165894487 0.08718165894487 0.13349431251856 78.960 > 81 83 Se 0.08718165894487 0.58718165894487 0.13349431251856 78.960 > 81 84 Se 0.58718165894487 0.58718165894487 0.13349431251856 78.960 > 81 85 Se 0.08718165894487 0.08718165894487 0.63349431251856 78.960 > 81 86 Se 0.58718165894487 0.08718165894487 0.63349431251856 78.960 > 81 87 Se 0.08718165894487 0.58718165894487 0.63349431251856 78.960 > 81 88 Se 0.58718165894487 0.58718165894487 0.63349431251856 78.960 > 81 89 Se 0.16281834105513 0.16281834105513 0.38349431251856 78.960 > 89 90 Se 0.66281834105513 0.16281834105513 0.38349431251856 78.960 > 89 91 Se 0.16281834105513 0.66281834105513 0.38349431251856 78.960 > 89 92 Se 0.66281834105513 0.66281834105513 0.38349431251856 78.960 > 89 93 Se 0.16281834105513 0.16281834105513 0.88349431251856 78.960 > 89 94 Se 0.66281834105513 0.16281834105513 0.88349431251856 78.960 > 89 95 Se 0.16281834105513 0.66281834105513 0.88349431251856 78.960 > 89 96 Se 0.66281834105513 0.66281834105513 0.88349431251856 78.960 > 89 97 Se 0.16281834105513 0.33718165894487 0.11650568748144 78.960 > 65 98 Se 0.66281834105513 0.33718165894487 0.11650568748144 78.960 > 65 99 Se 0.16281834105513 0.83718165894487 0.11650568748144 78.960 > 65 100 Se 0.66281834105513 0.83718165894487 0.11650568748144 78.960 > 65 101 Se 0.16281834105513 0.33718165894487 0.61650568748144 78.960 > 65 102 Se 0.66281834105513 0.33718165894487 0.61650568748144 78.960 > 65 103 Se 0.16281834105513 0.83718165894487 0.61650568748144 78.960 > 65 104 Se 0.66281834105513 0.83718165894487 0.61650568748144 78.960 > 65 105 Se 0.33718165894487 0.16281834105513 0.11650568748144 78.960 > 73 106 Se 0.83718165894487 0.16281834105513 0.11650568748144 78.960 > 73 107 Se 0.33718165894487 0.66281834105513 0.11650568748144 78.960 > 73 108 Se 0.83718165894487 0.66281834105513 0.11650568748144 78.960 > 73 109 Se 0.33718165894487 0.16281834105513 0.61650568748144 78.960 > 73 110 Se 0.83718165894487 0.16281834105513 0.61650568748144 78.960 > 73 111 Se 0.33718165894487 0.66281834105513 0.61650568748144 78.960 > 73 112 Se 0.83718165894487 0.66281834105513 0.61650568748144 78.960 > 73 113 Se 0.33718165894487 0.33718165894487 0.38349431251856 78.960 > 81 114 Se 0.83718165894487 0.33718165894487 0.38349431251856 78.960 > 81 115 Se 0.33718165894487 0.83718165894487 0.38349431251856 78.960 > 81 116 Se 0.83718165894487 0.83718165894487 0.38349431251856 78.960 > 81 117 Se 0.33718165894487 0.33718165894487 0.88349431251856 78.960 > 81 118 Se 0.83718165894487 0.33718165894487 0.88349431251856 78.960 > 81 119 Se 0.33718165894487 0.83718165894487 0.88349431251856 78.960 > 81 120 Se 0.83718165894487 0.83718165894487 0.88349431251856 78.960 > 81 121 Se 0.41281834105513 0.41281834105513 0.13349431251856 78.960 > 89 122 Se 0.91281834105513 0.41281834105513 0.13349431251856 78.960 > 89 123 Se 0.41281834105513 0.91281834105513 0.13349431251856 78.960 > 89 124 Se 0.91281834105513 0.91281834105513 0.13349431251856 78.960 > 89 125 Se 0.41281834105513 0.41281834105513 0.63349431251856 78.960 > 89 126 Se 0.91281834105513 0.41281834105513 0.63349431251856 78.960 > 89 127 Se 0.41281834105513 0.91281834105513 0.63349431251856 78.960 > 89 128 Se 0.91281834105513 0.91281834105513 0.63349431251856 78.960 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8897092 0.0000000 0.0000000 0.0000000 5.8897092 0.0000000 0.0000000 0.0000000 8.8254306 -------------------------- Born effective charges -------------------------- 1 K 1.3571297 0.0000000 0.0000000 0.0000000 1.4043681 0.0000000 0.0000000 0.0000000 1.0569001 2 K 1.4043681 0.0000000 0.0000000 0.0000000 1.3571297 0.0000000 0.0000000 0.0000000 1.0569001 3 Sn 2.1725494 0.0000000 0.0000000 0.0000000 2.1725494 0.0000000 0.0000000 0.0000000 4.2050331 4 Hg 1.8598980 0.0000000 0.0000000 0.0000000 1.8598980 0.0000000 0.0000000 0.0000000 3.5645676 5 Se -1.6984863 0.2406453 -0.2102167 0.2406453 -1.6984863 0.2102167 0.1155227 -0.1155227 -2.4708502 6 Se -1.6984863 0.2406453 0.2102167 0.2406453 -1.6984863 -0.2102167 -0.1155227 0.1155227 -2.4708502 7 Se -1.6984863 -0.2406453 -0.2102167 -0.2406453 -1.6984863 -0.2102167 0.1155227 0.1155227 -2.4708502 8 Se -1.6984863 -0.2406453 0.2102167 -0.2406453 -1.6984863 0.2102167 -0.1155227 -0.1155227 -2.4708502 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000017 (zzz) 0.00000017 (zzz) 0.00000017 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (zx) 0.00000001 (zx) 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 18:22:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:22:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42m (121) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.009016245000000 4.009016245000000 3.486722315000000 b 4.009016245000000 -4.009016245000000 3.486722315000000 c 4.009016245000000 4.009016245000000 -3.486722315000000 Atomic positions (fractional): 1 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 2 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 3 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 4 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 5 Se 0.90737469285261 0.55864805707313 0.00000000000000 78.960 6 Se 0.55864805707313 0.90737469285261 0.00000000000000 78.960 7 Se 0.44135194292687 0.44135194292687 0.34872663577948 78.960 8 Se 0.09262530714739 0.09262530714739 0.65127336422052 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.036064979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.036064979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.946889260000001 Atomic positions (fractional): 1 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.25000000000000 0.50000000000000 0.00000000000000 39.098 > 1 4 K 0.75000000000000 0.50000000000000 0.00000000000000 39.098 > 1 5 K 0.25000000000000 0.00000000000000 0.50000000000000 39.098 > 1 6 K 0.75000000000000 0.00000000000000 0.50000000000000 39.098 > 1 7 K 0.25000000000000 0.50000000000000 0.50000000000000 39.098 > 1 8 K 0.75000000000000 0.50000000000000 0.50000000000000 39.098 > 1 9 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 9 10 K 0.50000000000000 0.25000000000000 0.00000000000000 39.098 > 9 11 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 9 12 K 0.50000000000000 0.75000000000000 0.00000000000000 39.098 > 9 13 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 9 14 K 0.50000000000000 0.25000000000000 0.50000000000000 39.098 > 9 15 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 9 16 K 0.50000000000000 0.75000000000000 0.50000000000000 39.098 > 9 17 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 1 18 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 1 19 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 1 20 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 1 21 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 1 22 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 1 23 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 1 24 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 1 25 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 9 26 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 9 27 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 9 28 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 9 29 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 9 30 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 9 31 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 9 32 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 9 33 Sn 0.00000000000000 0.00000000000000 0.25000000000000 118.710 > 33 34 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 33 35 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 33 36 Sn 0.50000000000000 0.50000000000000 0.25000000000000 118.710 > 33 37 Sn 0.00000000000000 0.00000000000000 0.75000000000000 118.710 > 33 38 Sn 0.50000000000000 0.00000000000000 0.75000000000000 118.710 > 33 39 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 33 40 Sn 0.50000000000000 0.50000000000000 0.75000000000000 118.710 > 33 41 Sn 0.25000000000000 0.25000000000000 0.00000000000000 118.710 > 33 42 Sn 0.75000000000000 0.25000000000000 0.00000000000000 118.710 > 33 43 Sn 0.25000000000000 0.75000000000000 0.00000000000000 118.710 > 33 44 Sn 0.75000000000000 0.75000000000000 0.00000000000000 118.710 > 33 45 Sn 0.25000000000000 0.25000000000000 0.50000000000000 118.710 > 33 46 Sn 0.75000000000000 0.25000000000000 0.50000000000000 118.710 > 33 47 Sn 0.25000000000000 0.75000000000000 0.50000000000000 118.710 > 33 48 Sn 0.75000000000000 0.75000000000000 0.50000000000000 118.710 > 33 49 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 49 50 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 49 51 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 49 52 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 49 53 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 49 54 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 49 55 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 49 56 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 49 57 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 49 58 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 49 59 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 49 60 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 49 61 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 49 62 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 49 63 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 49 64 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 49 65 Se 0.41281834105513 0.08718165894487 0.36650568748144 78.960 > 65 66 Se 0.91281834105513 0.08718165894487 0.36650568748144 78.960 > 65 67 Se 0.41281834105513 0.58718165894487 0.36650568748144 78.960 > 65 68 Se 0.91281834105513 0.58718165894487 0.36650568748144 78.960 > 65 69 Se 0.41281834105513 0.08718165894487 0.86650568748144 78.960 > 65 70 Se 0.91281834105513 0.08718165894487 0.86650568748144 78.960 > 65 71 Se 0.41281834105513 0.58718165894487 0.86650568748144 78.960 > 65 72 Se 0.91281834105513 0.58718165894487 0.86650568748144 78.960 > 65 73 Se 0.08718165894487 0.41281834105513 0.36650568748144 78.960 > 73 74 Se 0.58718165894487 0.41281834105513 0.36650568748144 78.960 > 73 75 Se 0.08718165894487 0.91281834105513 0.36650568748144 78.960 > 73 76 Se 0.58718165894487 0.91281834105513 0.36650568748144 78.960 > 73 77 Se 0.08718165894487 0.41281834105513 0.86650568748144 78.960 > 73 78 Se 0.58718165894487 0.41281834105513 0.86650568748144 78.960 > 73 79 Se 0.08718165894487 0.91281834105513 0.86650568748144 78.960 > 73 80 Se 0.58718165894487 0.91281834105513 0.86650568748144 78.960 > 73 81 Se 0.08718165894487 0.08718165894487 0.13349431251856 78.960 > 81 82 Se 0.58718165894487 0.08718165894487 0.13349431251856 78.960 > 81 83 Se 0.08718165894487 0.58718165894487 0.13349431251856 78.960 > 81 84 Se 0.58718165894487 0.58718165894487 0.13349431251856 78.960 > 81 85 Se 0.08718165894487 0.08718165894487 0.63349431251856 78.960 > 81 86 Se 0.58718165894487 0.08718165894487 0.63349431251856 78.960 > 81 87 Se 0.08718165894487 0.58718165894487 0.63349431251856 78.960 > 81 88 Se 0.58718165894487 0.58718165894487 0.63349431251856 78.960 > 81 89 Se 0.16281834105513 0.16281834105513 0.38349431251856 78.960 > 89 90 Se 0.66281834105513 0.16281834105513 0.38349431251856 78.960 > 89 91 Se 0.16281834105513 0.66281834105513 0.38349431251856 78.960 > 89 92 Se 0.66281834105513 0.66281834105513 0.38349431251856 78.960 > 89 93 Se 0.16281834105513 0.16281834105513 0.88349431251856 78.960 > 89 94 Se 0.66281834105513 0.16281834105513 0.88349431251856 78.960 > 89 95 Se 0.16281834105513 0.66281834105513 0.88349431251856 78.960 > 89 96 Se 0.66281834105513 0.66281834105513 0.88349431251856 78.960 > 89 97 Se 0.16281834105513 0.33718165894487 0.11650568748144 78.960 > 65 98 Se 0.66281834105513 0.33718165894487 0.11650568748144 78.960 > 65 99 Se 0.16281834105513 0.83718165894487 0.11650568748144 78.960 > 65 100 Se 0.66281834105513 0.83718165894487 0.11650568748144 78.960 > 65 101 Se 0.16281834105513 0.33718165894487 0.61650568748144 78.960 > 65 102 Se 0.66281834105513 0.33718165894487 0.61650568748144 78.960 > 65 103 Se 0.16281834105513 0.83718165894487 0.61650568748144 78.960 > 65 104 Se 0.66281834105513 0.83718165894487 0.61650568748144 78.960 > 65 105 Se 0.33718165894487 0.16281834105513 0.11650568748144 78.960 > 73 106 Se 0.83718165894487 0.16281834105513 0.11650568748144 78.960 > 73 107 Se 0.33718165894487 0.66281834105513 0.11650568748144 78.960 > 73 108 Se 0.83718165894487 0.66281834105513 0.11650568748144 78.960 > 73 109 Se 0.33718165894487 0.16281834105513 0.61650568748144 78.960 > 73 110 Se 0.83718165894487 0.16281834105513 0.61650568748144 78.960 > 73 111 Se 0.33718165894487 0.66281834105513 0.61650568748144 78.960 > 73 112 Se 0.83718165894487 0.66281834105513 0.61650568748144 78.960 > 73 113 Se 0.33718165894487 0.33718165894487 0.38349431251856 78.960 > 81 114 Se 0.83718165894487 0.33718165894487 0.38349431251856 78.960 > 81 115 Se 0.33718165894487 0.83718165894487 0.38349431251856 78.960 > 81 116 Se 0.83718165894487 0.83718165894487 0.38349431251856 78.960 > 81 117 Se 0.33718165894487 0.33718165894487 0.88349431251856 78.960 > 81 118 Se 0.83718165894487 0.33718165894487 0.88349431251856 78.960 > 81 119 Se 0.33718165894487 0.83718165894487 0.88349431251856 78.960 > 81 120 Se 0.83718165894487 0.83718165894487 0.88349431251856 78.960 > 81 121 Se 0.41281834105513 0.41281834105513 0.13349431251856 78.960 > 89 122 Se 0.91281834105513 0.41281834105513 0.13349431251856 78.960 > 89 123 Se 0.41281834105513 0.91281834105513 0.13349431251856 78.960 > 89 124 Se 0.91281834105513 0.91281834105513 0.13349431251856 78.960 > 89 125 Se 0.41281834105513 0.41281834105513 0.63349431251856 78.960 > 89 126 Se 0.91281834105513 0.41281834105513 0.63349431251856 78.960 > 89 127 Se 0.41281834105513 0.91281834105513 0.63349431251856 78.960 > 89 128 Se 0.91281834105513 0.91281834105513 0.63349431251856 78.960 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.8897092 0.0000000 0.0000000 0.0000000 5.8897092 0.0000000 0.0000000 0.0000000 8.8254306 -------------------------- Born effective charges -------------------------- 1 K 1.3571297 0.0000000 0.0000000 0.0000000 1.4043681 0.0000000 0.0000000 0.0000000 1.0569001 2 K 1.4043681 0.0000000 0.0000000 0.0000000 1.3571297 0.0000000 0.0000000 0.0000000 1.0569001 3 Sn 2.1725494 0.0000000 0.0000000 0.0000000 2.1725494 0.0000000 0.0000000 0.0000000 4.2050331 4 Hg 1.8598980 0.0000000 0.0000000 0.0000000 1.8598980 0.0000000 0.0000000 0.0000000 3.5645676 5 Se -1.6984863 0.2406453 -0.2102167 0.2406453 -1.6984863 0.2102167 0.1155227 -0.1155227 -2.4708502 6 Se -1.6984863 0.2406453 0.2102167 0.2406453 -1.6984863 -0.2102167 -0.1155227 0.1155227 -2.4708502 7 Se -1.6984863 -0.2406453 -0.2102167 -0.2406453 -1.6984863 -0.2102167 0.1155227 0.1155227 -2.4708502 8 Se -1.6984863 -0.2406453 0.2102167 -0.2406453 -1.6984863 0.2102167 -0.1155227 -0.1155227 -2.4708502 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000017 (zzz) 0.00000017 (zzz) 0.00000017 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 6 84 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 7 7 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.68, Number of G-points: 297, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/64) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 64 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 1.108 ( 0.000 0.000 0.000) 0.000 1.108 ( -0.000 -0.000 0.000) 0.000 2.182 ( -0.000 -0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.350 ( -0.000 -0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.843 ( 0.000 0.000 0.000) 0.000 2.874 ( 0.000 0.000 0.000) 0.000 3.579 ( -0.000 0.000 0.000) 0.000 3.579 ( 0.000 0.000 0.000) 0.000 3.941 ( -0.000 -0.000 0.000) 0.000 3.941 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.431 ( -0.000 -0.000 0.000) 0.000 5.443 ( 0.000 0.000 0.000) 0.000 6.509 ( 0.000 0.000 0.000) 0.000 6.509 ( 0.000 0.000 0.000) 0.000 6.991 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/64) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( 8.066 8.066 0.000) 11.407 0.385 ( 9.473 9.473 0.000) 13.397 0.703 ( 11.411 11.411 0.000) 16.138 1.133 ( 1.113 1.113 0.000) 1.574 1.213 ( 5.202 5.202 0.000) 7.356 2.064 ( -3.769 -3.769 0.000) 5.330 2.289 ( -1.259 -1.259 0.000) 1.781 2.385 ( 3.556 3.556 0.000) 5.029 2.404 ( 2.225 2.225 0.000) 3.147 2.612 ( -1.637 -1.637 0.000) 2.315 2.758 ( 0.347 0.347 0.000) 0.491 2.898 ( 1.954 1.954 0.000) 2.763 3.011 ( 3.326 3.326 0.000) 4.704 3.557 ( -0.991 -0.991 0.000) 1.402 3.602 ( 0.319 0.319 0.000) 0.451 3.926 ( -0.561 -0.561 0.000) 0.793 4.163 ( -1.448 -1.448 0.000) 2.047 4.246 ( -0.374 -0.374 0.000) 0.528 4.438 ( 0.338 0.338 0.000) 0.478 4.504 ( -3.824 -3.824 0.000) 5.409 5.444 ( 0.084 0.084 0.000) 0.119 6.513 ( 0.112 0.112 0.000) 0.158 6.806 ( 0.160 0.160 0.000) 0.227 6.999 ( 0.363 0.363 0.000) 0.513 ======================= Grid point 2 (3/64) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 5.041 5.041 0.000) 7.129 0.768 ( 7.951 7.951 0.000) 11.244 0.932 ( 2.067 2.067 0.000) 2.923 1.212 ( 3.383 3.383 0.000) 4.784 1.471 ( 4.715 4.715 0.000) 6.668 1.852 ( -6.708 -6.708 0.000) 9.487 2.251 ( -0.506 -0.506 0.000) 0.716 2.473 ( 1.139 1.139 0.000) 1.611 2.550 ( 3.730 3.730 0.000) 5.275 2.681 ( 4.095 4.095 0.000) 5.792 2.812 ( 2.457 2.457 0.000) 3.475 2.974 ( 1.676 1.676 0.000) 2.371 3.049 ( -1.773 -1.773 0.000) 2.508 3.507 ( -1.235 -1.235 0.000) 1.747 3.629 ( 1.058 1.058 0.000) 1.496 3.916 ( 0.238 0.238 0.000) 0.337 4.008 ( -5.925 -5.925 0.000) 8.379 4.226 ( -0.602 -0.602 0.000) 0.852 4.376 ( -1.558 -1.558 0.000) 2.203 4.457 ( 0.507 0.507 0.000) 0.718 5.452 ( 0.248 0.248 0.000) 0.351 6.514 ( -0.084 -0.084 0.000) 0.119 6.800 ( -0.396 -0.396 0.000) 0.560 7.017 ( 0.447 0.447 0.000) 0.632 ======================= Grid point 3 (4/64) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 0.000 0.000 0.000) 0.000 0.936 ( 0.000 0.000 0.000) 0.000 0.971 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.563 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 2.243 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.890 ( -0.000 -0.000 0.000) 0.000 2.935 ( -0.000 -0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.476 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 3.807 ( -0.000 -0.000 0.000) 0.000 3.928 ( 0.000 0.000 0.000) 0.000 4.210 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.470 ( 0.000 0.000 0.000) 0.000 5.459 ( 0.000 0.000 0.000) 0.000 6.511 ( 0.000 0.000 0.000) 0.000 6.788 ( 0.000 0.000 0.000) 0.000 7.028 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/64) ======================= q-point: ( 0.15 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 0.000 8.196 9.613) 12.633 0.503 ( 0.000 11.719 10.909) 16.010 0.792 ( 0.000 8.497 23.924) 25.388 1.137 ( 0.000 2.670 0.900) 2.818 1.156 ( 0.000 4.317 0.901) 4.410 2.113 ( -0.000 -4.497 0.091) 4.497 2.265 ( -0.000 0.688 -2.318) 2.418 2.352 ( 0.000 5.675 1.647) 5.909 2.482 ( 0.000 0.694 9.188) 9.214 2.661 ( -0.000 -4.393 -0.411) 4.412 2.736 ( -0.000 0.713 -1.243) 1.433 2.817 ( -0.000 1.946 -3.385) 3.904 2.957 ( 0.000 5.765 -1.062) 5.863 3.554 ( -0.000 -0.329 -2.842) 2.861 3.567 ( -0.000 1.090 -1.518) 1.869 3.924 ( 0.000 -2.372 0.928) 2.547 4.014 ( -0.000 4.046 -4.723) 6.219 4.218 ( 0.000 -0.120 3.036) 3.038 4.365 ( -0.000 0.252 -6.586) 6.591 4.859 ( 0.000 -12.431 5.306) 13.516 5.468 ( 0.000 -0.394 2.447) 2.479 6.534 ( 0.000 1.472 0.838) 1.694 6.601 ( -0.000 5.322 -4.886) 7.225 7.203 ( 0.000 -6.895 5.338) 8.720 ======================= Grid point 8 (6/64) ======================= q-point: ( 0.15 -0.01 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 6.456 6.931 5.449) 10.928 0.732 ( 2.913 7.251 12.246) 14.527 0.956 ( 0.855 2.700 7.680) 8.186 1.192 ( -0.548 4.559 1.287) 4.769 1.390 ( 4.747 8.612 1.980) 10.031 1.977 ( -4.997 -3.584 -0.379) 6.161 2.302 ( 3.059 -0.219 1.330) 3.343 2.447 ( -0.023 1.807 2.244) 2.881 2.524 ( 0.677 1.915 5.220) 5.601 2.634 ( 2.775 2.105 -0.256) 3.492 2.739 ( -1.592 2.454 -3.230) 4.358 2.908 ( 3.104 1.757 -2.017) 4.097 3.046 ( -1.058 2.099 -1.734) 2.921 3.544 ( 0.065 -0.114 -0.899) 0.909 3.589 ( -0.415 1.343 -1.014) 1.733 3.885 ( 1.706 -3.029 0.546) 3.519 4.034 ( -2.251 -0.788 -4.793) 5.354 4.229 ( 1.031 0.164 2.095) 2.340 4.373 ( 0.398 -0.180 -5.983) 5.998 4.569 ( -4.014 -8.414 6.728) 11.497 5.466 ( 0.115 0.114 1.770) 1.778 6.547 ( -1.888 2.040 0.706) 2.868 6.719 ( 1.872 2.241 -4.993) 5.784 7.082 ( -1.277 -2.317 4.291) 5.041 ======================= Grid point 9 (7/64) ======================= q-point: ( 0.15 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 4.532 2.288 5.434) 7.436 0.916 ( 2.563 2.779 5.713) 6.850 0.971 ( -0.400 -0.892 5.363) 5.452 1.348 ( 4.309 7.070 2.119) 8.547 1.545 ( 0.535 -0.805 1.350) 1.661 1.769 ( -8.967 0.019 0.574) 8.985 2.354 ( 1.372 0.245 7.848) 7.971 2.462 ( -2.325 2.892 -3.360) 5.005 2.561 ( 0.387 -0.297 -3.603) 3.636 2.777 ( 4.322 1.928 -3.248) 5.740 2.833 ( 2.561 4.291 0.623) 5.036 2.948 ( -0.694 -2.131 -2.209) 3.147 3.012 ( -2.507 0.686 -0.547) 2.656 3.539 ( -1.730 0.995 3.300) 3.857 3.638 ( 2.252 2.060 -1.550) 3.423 3.864 ( 0.411 -3.420 0.881) 3.555 3.917 ( -2.303 -2.156 -1.309) 3.415 4.239 ( 0.105 -0.583 3.123) 3.178 4.342 ( 2.239 -4.290 -2.613) 5.499 4.437 ( -1.803 0.916 -1.356) 2.435 5.473 ( 0.089 0.222 1.474) 1.493 6.546 ( -2.103 1.989 0.841) 3.014 6.764 ( 0.151 0.472 -2.543) 2.591 7.044 ( -0.402 -0.150 1.532) 1.591 ======================= Grid point 13 (8/64) ======================= q-point: ( 0.31 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 0.000 4.920 5.865) 7.655 0.853 ( 0.000 6.093 3.032) 6.806 1.200 ( 0.000 1.642 9.222) 9.367 1.288 ( 0.000 4.475 7.678) 8.886 1.420 ( 0.000 5.866 9.645) 11.289 2.028 ( -0.000 -2.810 -0.609) 2.875 2.251 ( -0.000 0.891 -0.439) 0.994 2.430 ( -0.000 1.891 -8.775) 8.977 2.484 ( -0.000 -1.481 -2.746) 3.120 2.711 ( -0.000 5.140 -1.459) 5.343 2.801 ( 0.000 -2.055 8.443) 8.690 2.854 ( 0.000 2.455 6.607) 7.048 3.060 ( 0.000 4.293 2.842) 5.149 3.469 ( -0.000 -0.872 -3.411) 3.520 3.608 ( 0.000 3.799 1.120) 3.960 3.901 ( 0.000 -2.136 2.022) 2.941 3.986 ( -0.000 -0.481 -2.368) 2.416 4.129 ( -0.000 -2.363 -11.279) 11.524 4.322 ( 0.000 2.284 1.650) 2.818 4.660 ( -0.000 -9.466 -1.587) 9.598 5.511 ( 0.000 -0.373 2.247) 2.278 6.590 ( 0.000 1.852 0.375) 1.890 6.619 ( -0.000 2.567 -1.115) 2.799 7.161 ( 0.000 -3.456 1.449) 3.747 ======================= Grid point 14 (9/64) ======================= q-point: ( 0.31 -0.02 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 3.530 1.874 2.967) 4.978 0.929 ( 0.789 0.579 0.469) 1.085 1.259 ( 1.886 2.126 14.725) 14.997 1.368 ( 0.392 4.330 6.280) 7.638 1.548 ( 0.930 2.256 0.729) 2.547 1.926 ( -5.860 -0.257 -0.287) 5.872 2.326 ( 2.416 2.802 -3.295) 4.954 2.416 ( -2.582 1.391 -6.018) 6.694 2.528 ( 1.882 1.391 -6.134) 6.566 2.701 ( -1.931 -2.735 -0.901) 3.467 2.830 ( 0.174 4.133 3.099) 5.169 2.951 ( 2.747 1.652 7.931) 8.554 3.093 ( -1.451 0.992 4.469) 4.802 3.510 ( 3.357 1.643 -2.795) 4.667 3.669 ( -1.316 3.100 3.503) 4.859 3.863 ( -0.272 -1.791 1.496) 2.349 3.929 ( -1.253 -3.105 -2.189) 4.001 4.098 ( 2.568 -3.381 -11.525) 12.282 4.360 ( -0.972 1.273 3.339) 3.703 4.465 ( -1.209 -5.416 -0.617) 5.583 5.509 ( 0.104 0.057 1.956) 1.960 6.604 ( -1.826 2.033 0.168) 2.738 6.688 ( 1.121 1.575 -2.624) 3.259 7.100 ( -0.949 -1.059 1.830) 2.317 ======================= Grid point 15 (10/64) ======================= q-point: ( 0.31 -0.02 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 1.852 -1.852 0.398) 2.649 0.933 ( 1.357 -1.357 0.506) 1.985 1.309 ( -0.167 0.167 17.831) 17.833 1.502 ( -0.368 0.368 1.706) 1.783 1.512 ( 1.418 -1.418 0.895) 2.196 1.842 ( -5.332 5.332 -0.404) 7.551 2.400 ( -0.786 0.786 -9.935) 9.997 2.404 ( -4.761 4.761 -3.993) 7.828 2.566 ( 0.353 -0.353 3.154) 3.193 2.634 ( 2.038 -2.038 -7.594) 8.123 2.886 ( -2.130 2.130 -3.077) 4.305 2.991 ( 1.086 -1.086 7.763) 7.913 3.085 ( -0.333 0.333 9.566) 9.577 3.615 ( 0.882 -0.882 -2.187) 2.517 3.686 ( -3.096 3.096 5.317) 6.888 3.784 ( 2.891 -2.891 -3.158) 5.166 3.888 ( -0.109 0.109 1.407) 1.415 4.088 ( 3.785 -3.785 -11.586) 12.762 4.333 ( 0.681 -0.681 5.141) 5.231 4.425 ( -1.211 1.211 -1.425) 2.227 5.512 ( -0.046 0.046 1.790) 1.792 6.606 ( -2.000 2.000 0.337) 2.848 6.715 ( -0.138 0.138 -3.017) 3.024 7.081 ( -0.587 0.587 1.783) 1.967 ======================= Grid point 19 (11/64) ======================= q-point: ( 0.31 -0.02 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( -5.097 5.097 7.677) 10.531 0.736 ( -5.435 5.435 4.833) 9.079 1.166 ( -1.190 1.190 3.362) 3.760 1.232 ( -2.599 2.599 8.686) 9.432 1.371 ( -2.651 2.651 18.455) 18.832 2.049 ( 4.407 -4.407 -0.460) 6.250 2.256 ( -1.363 1.363 -2.760) 3.367 2.419 ( -2.226 2.226 1.134) 3.346 2.491 ( -1.959 1.959 -11.285) 11.620 2.656 ( 1.889 -1.889 0.670) 2.754 2.774 ( 0.533 -0.533 9.008) 9.039 2.905 ( -2.406 2.406 9.385) 9.982 2.962 ( -2.234 2.234 -0.666) 3.229 3.514 ( -0.419 0.419 -2.253) 2.329 3.534 ( -1.425 1.425 -0.597) 2.101 3.940 ( 1.186 -1.186 0.264) 1.699 3.972 ( -0.030 0.030 -0.558) 0.560 4.166 ( -0.229 0.229 -12.732) 12.736 4.291 ( -0.430 0.430 2.956) 3.018 4.772 ( 5.601 -5.601 -3.502) 8.661 5.517 ( 0.331 -0.331 2.294) 2.341 6.551 ( -0.164 0.164 1.771) 1.786 6.602 ( -2.145 2.145 -0.693) 3.112 7.207 ( 2.989 -2.989 0.711) 4.286 ======================= Grid point 20 (12/64) ======================= q-point: ( 0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 0.000 0.993 1.663) 1.937 0.926 ( 0.000 -0.150 0.221) 0.267 1.326 ( 0.000 1.464 0.596) 1.580 1.533 ( 0.000 2.493 0.916) 2.656 1.693 ( 0.000 -1.445 16.199) 16.264 1.986 ( -0.000 0.436 -0.751) 0.868 2.123 ( -0.000 0.680 -13.208) 13.225 2.347 ( -0.000 2.203 -0.455) 2.250 2.429 ( -0.000 0.127 -2.248) 2.252 2.664 ( -0.000 -0.942 -2.476) 2.650 2.884 ( 0.000 0.828 1.356) 1.589 3.041 ( 0.000 0.934 1.381) 1.667 3.335 ( 0.000 0.919 12.448) 12.482 3.434 ( 0.000 2.173 4.439) 4.942 3.751 ( -0.000 1.719 -0.578) 1.814 3.758 ( -0.000 -2.056 -13.364) 13.521 3.897 ( -0.000 -2.894 -2.491) 3.818 3.920 ( 0.000 -0.304 1.417) 1.449 4.409 ( 0.000 2.465 0.420) 2.500 4.465 ( -0.000 -4.437 -0.090) 4.438 5.539 ( 0.000 -0.044 0.866) 0.867 6.608 ( -0.000 0.746 -0.754) 1.061 6.651 ( -0.000 0.793 -0.212) 0.821 7.137 ( 0.000 -0.565 0.623) 0.841 ======================= Grid point 21 (13/64) ======================= q-point: (-0.54 -0.04 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 1.990 -1.713 0.237) 2.636 0.904 ( 1.367 -2.718 -0.073) 3.043 1.393 ( 3.804 0.874 -2.166) 4.464 1.501 ( -0.114 -4.347 -2.547) 5.039 1.694 ( 0.288 0.631 15.918) 15.933 1.955 ( -5.658 3.541 -0.288) 6.681 2.170 ( -0.065 2.853 -13.194) 13.499 2.426 ( 2.658 0.613 -4.340) 5.126 2.455 ( -3.032 4.338 -2.391) 5.808 2.594 ( -1.181 -2.279 0.076) 2.568 2.881 ( -1.870 0.777 -1.140) 2.324 3.039 ( 1.584 -1.982 0.596) 2.606 3.409 ( 2.205 2.026 16.445) 16.715 3.496 ( 2.485 0.935 0.067) 2.656 3.678 ( 1.071 -5.570 -8.626) 10.323 3.728 ( 1.095 -4.128 -9.820) 10.708 3.872 ( -1.836 2.030 3.299) 4.287 3.923 ( -0.448 0.817 1.118) 1.455 4.369 ( 0.294 -2.364 -0.104) 2.385 4.486 ( -1.729 3.733 3.652) 5.501 5.541 ( -0.005 0.160 0.876) 0.890 6.625 ( -0.141 0.879 -1.027) 1.360 6.656 ( -0.188 -0.072 -2.276) 2.284 7.135 ( -0.978 1.141 1.521) 2.138 ======================= Grid point 24 (14/64) ======================= q-point: ( 0.46 -0.04 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -2.368 3.329 2.230) 4.654 0.898 ( -3.615 0.976 0.747) 3.818 1.318 ( -2.628 2.580 4.727) 5.993 1.439 ( -5.681 1.795 3.602) 6.962 1.743 ( 2.466 -0.113 15.488) 15.684 1.954 ( 3.257 -4.929 -0.531) 5.932 2.111 ( -0.233 -0.415 -11.393) 11.403 2.376 ( 0.101 3.825 0.142) 3.829 2.439 ( 1.708 -2.231 -0.732) 2.904 2.628 ( -1.230 -1.008 -2.977) 3.375 2.855 ( -0.070 -1.636 1.609) 2.296 3.023 ( -2.362 2.170 2.082) 3.824 3.299 ( -3.530 1.144 17.467) 17.857 3.481 ( 1.176 4.597 1.282) 4.915 3.641 ( -5.747 -0.611 2.710) 6.383 3.813 ( 1.299 0.200 -15.915) 15.969 3.933 ( 1.341 -0.413 -0.765) 1.598 3.942 ( 1.859 -1.110 -3.097) 3.778 4.355 ( -1.698 0.112 1.216) 2.092 4.565 ( 5.779 -2.520 -3.715) 7.318 5.543 ( 0.244 -0.025 0.771) 0.809 6.598 ( -0.300 0.134 1.633) 1.666 6.630 ( -1.151 0.276 0.113) 1.189 7.154 ( 2.048 -1.332 -0.270) 2.458 ======================= Grid point 26 (15/64) ======================= q-point: (-0.38 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -0.000 -3.213 -3.329) 4.626 0.886 ( -0.000 -3.981 -0.663) 4.036 1.292 ( -0.000 -1.807 -3.206) 3.680 1.419 ( -0.000 -7.031 -4.795) 8.510 1.743 ( -0.000 2.965 -15.998) 16.271 2.013 ( 0.000 3.006 1.155) 3.220 2.125 ( 0.000 0.721 11.504) 11.527 2.310 ( -0.000 -1.665 -1.076) 1.983 2.467 ( 0.000 2.305 -0.058) 2.306 2.647 ( 0.000 -1.487 2.853) 3.218 2.877 ( -0.000 0.032 -2.255) 2.255 2.992 ( -0.000 -3.057 -2.492) 3.944 3.296 ( -0.000 -3.434 -17.794) 18.123 3.420 ( 0.000 1.146 0.941) 1.483 3.649 ( -0.000 -5.881 -2.841) 6.532 3.810 ( 0.000 1.790 16.913) 17.008 3.935 ( -0.000 1.199 -0.535) 1.313 3.955 ( 0.000 1.792 2.680) 3.224 4.355 ( -0.000 -1.995 -1.072) 2.265 4.593 ( 0.000 6.564 4.230) 7.808 5.543 ( -0.000 0.341 -0.766) 0.839 6.596 ( -0.000 -0.386 -0.773) 0.864 6.628 ( -0.000 -1.348 -1.240) 1.831 7.169 ( 0.000 2.371 0.511) 2.426 ======================= Grid point 27 (16/64) ======================= q-point: (-0.38 -0.05 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 3.373 -3.373 -3.154) 5.718 0.809 ( 3.510 -3.510 -2.488) 5.553 1.271 ( 1.558 -1.558 -6.352) 6.723 1.335 ( 3.855 -3.855 -4.259) 6.918 1.787 ( -1.613 1.613 -16.054) 16.216 2.045 ( -5.004 5.004 -0.214) 7.081 2.115 ( -0.729 0.729 9.664) 9.719 2.342 ( 3.546 -3.546 0.869) 5.089 2.443 ( 1.569 -1.569 -1.236) 2.539 2.648 ( -3.398 3.398 1.110) 4.932 2.857 ( -0.343 0.343 -2.175) 2.229 2.973 ( 2.466 -2.466 -1.399) 3.758 3.238 ( 1.830 -1.830 -18.212) 18.394 3.499 ( 1.230 -1.230 -1.191) 2.108 3.532 ( 2.670 -2.670 -0.602) 3.824 3.831 ( -0.556 0.556 16.595) 16.614 3.959 ( -0.695 0.695 1.166) 1.526 3.961 ( -0.603 0.603 1.361) 1.606 4.333 ( 0.575 -0.575 -1.090) 1.360 4.669 ( -3.771 3.771 5.786) 7.868 5.548 ( -0.230 0.230 -0.644) 0.722 6.594 ( 0.157 -0.157 -2.496) 2.506 6.609 ( 0.751 -0.751 -1.090) 1.522 7.199 ( -1.968 1.968 1.225) 3.041 ======================= Grid point 29 (17/64) ======================= q-point: (-0.38 -0.05 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 0.550 2.163 -1.195) 2.531 0.936 ( 0.003 0.803 -0.217) 0.832 1.366 ( 1.802 3.735 -1.312) 4.350 1.536 ( 2.260 0.304 -0.811) 2.421 1.695 ( -1.556 0.104 -15.557) 15.635 1.919 ( -0.019 -5.395 0.538) 5.422 2.125 ( 1.261 0.079 12.813) 12.875 2.372 ( 1.378 -2.072 -0.305) 2.507 2.426 ( 0.229 3.225 3.230) 4.570 2.636 ( -0.997 -1.829 2.442) 3.210 2.864 ( 0.750 -1.970 -0.474) 2.160 3.058 ( 0.530 1.581 -1.770) 2.432 3.363 ( 2.448 2.090 -15.953) 16.275 3.474 ( 0.685 3.668 -1.684) 4.094 3.743 ( 3.294 -0.846 -2.698) 4.341 3.770 ( -2.943 1.080 15.011) 15.335 3.882 ( -3.276 -1.167 3.724) 5.095 3.915 ( -0.249 -0.662 -0.491) 0.861 4.403 ( 2.307 -0.538 -0.632) 2.451 4.454 ( -3.985 -1.033 0.070) 4.117 5.540 ( -0.041 0.072 -0.852) 0.856 6.609 ( 0.680 -0.022 -0.224) 0.717 6.650 ( 0.659 -0.055 1.018) 1.214 7.126 ( -0.469 -0.936 -0.659) 1.237 ======================= Grid point 30 (18/64) ======================= q-point: ( 0.62 -0.05 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -1.795 1.795 -0.783) 2.657 0.934 ( -1.398 1.398 0.393) 2.016 1.491 ( -2.888 2.888 3.069) 5.109 1.499 ( -1.780 1.780 -0.895) 2.671 1.696 ( 0.426 -0.426 -15.456) 15.468 1.840 ( 4.538 -4.538 -0.247) 6.422 2.152 ( 1.361 -1.361 13.156) 13.296 2.339 ( 5.404 -5.404 1.988) 7.896 2.511 ( -3.260 3.260 3.924) 6.054 2.584 ( -0.336 0.335 -0.555) 0.731 2.838 ( 2.032 -2.032 1.536) 3.258 3.079 ( -1.878 1.878 -1.630) 3.116 3.428 ( 0.186 -0.186 -19.901) 19.903 3.555 ( -1.656 1.656 3.655) 4.341 3.715 ( -3.262 3.262 3.217) 5.623 3.755 ( -0.306 0.306 8.575) 8.585 3.841 ( 0.362 -0.362 2.474) 2.526 3.903 ( 1.241 -1.241 -0.151) 1.762 4.383 ( -1.133 1.133 0.519) 1.684 4.441 ( 2.339 -2.339 -3.109) 4.540 5.541 ( 0.005 -0.005 -0.858) 0.858 6.617 ( 0.598 -0.598 -0.812) 1.172 6.654 ( -0.015 0.015 2.840) 2.840 7.113 ( 0.915 -0.915 -1.160) 1.737 ======================= Grid point 32 (19/64) ======================= q-point: (-0.23 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( -0.000 -4.352 -8.327) 9.396 0.679 ( -0.000 -9.356 -6.702) 11.509 1.163 ( -0.000 -1.631 -4.229) 4.533 1.190 ( -0.000 -4.097 -3.691) 5.514 1.347 ( -0.000 -1.336 -24.571) 24.608 2.113 ( 0.000 5.219 0.087) 5.220 2.234 ( 0.000 -0.883 0.935) 1.286 2.372 ( 0.000 -4.276 0.925) 4.375 2.474 ( 0.000 -2.670 10.356) 10.695 2.691 ( -0.000 4.072 -1.604) 4.376 2.812 ( -0.000 -1.384 -5.846) 6.008 2.831 ( -0.000 0.759 -9.127) 9.158 2.950 ( -0.000 -5.966 -2.221) 6.366 3.492 ( 0.000 1.017 2.779) 2.959 3.535 ( 0.000 -2.841 1.192) 3.081 3.946 ( -0.000 1.869 -0.994) 2.117 3.978 ( 0.000 -0.804 0.473) 0.932 4.159 ( 0.000 0.506 12.483) 12.493 4.289 ( -0.000 -0.821 -2.606) 2.732 4.833 ( 0.000 6.464 4.962) 8.149 5.522 ( -0.000 0.575 -2.256) 2.328 6.558 ( -0.000 -1.113 -1.398) 1.787 6.569 ( -0.000 -1.994 -0.580) 2.076 7.243 ( 0.000 3.809 0.109) 3.811 ======================= Grid point 34 (20/64) ======================= q-point: (-0.23 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 3.901 5.386 -4.959) 8.296 0.866 ( 5.455 1.205 -2.654) 6.185 1.212 ( 2.604 1.515 -7.532) 8.112 1.284 ( 3.041 -0.239 -12.275) 12.648 1.460 ( 5.240 3.286 -6.526) 8.991 1.966 ( -3.233 -4.854 0.632) 5.866 2.284 ( 1.442 2.267 3.332) 4.281 2.422 ( -1.172 -1.702 2.982) 3.628 2.512 ( 0.133 2.791 7.211) 7.733 2.691 ( 3.975 -1.231 2.441) 4.825 2.773 ( 0.391 -0.533 -9.664) 9.687 2.924 ( 0.720 4.391 -6.354) 7.757 3.039 ( 3.877 -1.588 -2.882) 5.085 3.500 ( -0.576 2.625 2.293) 3.532 3.599 ( 3.598 -0.700 -1.409) 3.927 3.902 ( -2.069 -0.165 -0.840) 2.239 3.970 ( -0.749 -1.186 1.951) 2.403 4.152 ( -1.726 1.732 11.867) 12.116 4.317 ( 2.009 -0.429 -2.217) 3.022 4.621 ( -8.262 -3.570 1.010) 9.056 5.511 ( -0.241 0.008 -2.200) 2.213 6.568 ( 1.386 -1.117 -1.294) 2.200 6.648 ( 2.169 1.801 1.988) 3.450 7.142 ( -2.844 -1.701 -1.589) 3.676 ======================= Grid point 35 (21/64) ======================= q-point: (-0.23 -0.06 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 0.206 3.171 -0.920) 3.308 0.947 ( 0.564 0.871 -0.443) 1.129 1.297 ( 0.808 1.246 -18.358) 18.418 1.411 ( 6.154 4.201 -4.153) 8.531 1.568 ( -0.540 0.982 -0.722) 1.334 1.784 ( -0.828 -7.379 -0.830) 7.471 2.337 ( 0.971 -2.448 4.678) 5.369 2.372 ( 1.759 0.006 9.450) 9.612 2.561 ( 0.338 0.766 -0.152) 0.851 2.695 ( -2.726 1.825 4.211) 5.338 2.822 ( 3.608 -1.343 0.718) 3.917 3.006 ( -0.203 2.335 -7.308) 7.675 3.068 ( 1.599 -0.710 -8.639) 8.814 3.589 ( 2.046 3.481 1.079) 4.179 3.634 ( 2.137 -1.581 -3.795) 4.633 3.860 ( -2.759 -0.038 1.698) 3.240 3.897 ( -1.495 -1.700 0.461) 2.310 4.156 ( -2.413 2.616 12.294) 12.799 4.336 ( 0.942 -1.159 -3.673) 3.965 4.435 ( -2.858 -1.410 0.110) 3.189 5.511 ( 0.026 0.086 -1.927) 1.929 6.570 ( 1.285 -1.253 -1.494) 2.335 6.706 ( 0.807 0.561 2.866) 3.029 7.079 ( -0.529 -0.903 -1.647) 1.952 ======================= Grid point 38 (22/64) ======================= q-point: (-0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.310 ( -0.000 0.000 -14.058) 14.058 0.310 ( -0.000 0.000 -14.058) 14.058 0.700 ( -0.000 0.000 -33.105) 33.105 1.110 ( -0.000 0.000 -0.480) 0.480 1.110 ( -0.000 0.000 -0.480) 0.480 2.207 ( -0.000 0.000 -2.284) 2.284 2.243 ( 0.000 -0.000 0.979) 0.979 2.243 ( 0.000 -0.000 0.979) 0.979 2.478 ( -0.000 0.000 -8.076) 8.076 2.739 ( -0.000 0.000 -2.131) 2.131 2.739 ( -0.000 0.000 -2.131) 2.131 2.788 ( 0.000 -0.000 7.784) 7.784 2.863 ( 0.000 -0.000 1.060) 1.060 3.554 ( 0.000 -0.000 2.193) 2.193 3.554 ( 0.000 -0.000 2.193) 2.193 3.950 ( -0.000 0.000 -0.814) 0.814 3.950 ( -0.000 0.000 -0.814) 0.814 4.219 ( -0.000 0.000 -3.015) 3.015 4.362 ( 0.000 -0.000 6.676) 6.676 5.034 ( 0.000 -0.000 5.188) 5.188 5.477 ( -0.000 0.000 -2.675) 2.675 6.519 ( -0.000 0.000 -0.912) 0.912 6.519 ( -0.000 0.000 -0.912) 0.912 7.314 ( 0.000 -0.000 0.847) 0.847 ======================= Grid point 39 (23/64) ======================= q-point: (-0.07 -0.07 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 7.369 7.369 -8.955) 13.741 0.587 ( 6.378 6.378 -11.334) 14.485 0.861 ( 5.460 5.460 -17.070) 18.735 1.133 ( 1.092 1.092 -0.341) 1.582 1.232 ( 5.896 5.896 -2.023) 8.580 2.059 ( -3.964 -3.964 0.454) 5.625 2.294 ( 1.430 1.430 1.138) 2.320 2.397 ( 3.199 3.199 -0.992) 4.632 2.490 ( 0.886 0.886 -9.523) 9.606 2.629 ( -1.551 -1.551 -1.454) 2.632 2.720 ( -0.543 -0.543 4.834) 4.895 2.861 ( 2.657 2.657 1.819) 4.175 2.992 ( 2.802 2.802 1.663) 4.298 3.549 ( -0.173 -0.173 0.708) 0.749 3.572 ( 0.336 0.336 2.728) 2.769 3.931 ( -0.794 -0.794 -0.456) 1.212 4.022 ( 1.135 1.135 5.970) 6.182 4.223 ( 0.375 0.375 -3.097) 3.142 4.368 ( 0.300 0.300 6.753) 6.766 4.754 ( -8.428 -8.428 -7.460) 14.062 5.466 ( -0.098 -0.098 -2.183) 2.187 6.523 ( 0.131 0.131 -0.935) 0.953 6.658 ( 3.568 3.568 5.653) 7.577 7.149 ( -3.856 -3.856 -5.783) 7.949 ======================= Grid point 40 (24/64) ======================= q-point: (-0.07 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 4.487 4.487 -10.467) 12.240 0.815 ( 6.551 6.551 -3.909) 10.056 0.974 ( 0.647 0.647 -6.927) 6.987 1.222 ( 3.923 3.923 -1.232) 5.683 1.490 ( 4.495 4.495 -1.598) 6.555 1.855 ( -6.202 -6.202 -0.283) 8.776 2.348 ( 1.055 1.055 -6.074) 6.255 2.431 ( -0.269 -0.269 3.207) 3.230 2.555 ( 1.185 1.185 -1.978) 2.593 2.715 ( 4.256 4.256 -1.941) 6.324 2.743 ( 2.512 2.512 5.139) 6.248 2.962 ( 1.742 1.742 0.952) 2.641 3.016 ( -1.619 -1.619 2.218) 3.188 3.537 ( -0.558 -0.558 -2.546) 2.665 3.599 ( 1.387 1.387 2.411) 3.108 3.907 ( -0.085 -0.085 0.750) 0.759 3.972 ( -3.330 -3.330 2.208) 5.201 4.244 ( 0.227 0.227 -2.777) 2.795 4.386 ( 0.473 0.473 6.916) 6.949 4.471 ( -4.578 -4.578 -5.353) 8.400 5.469 ( 0.180 0.180 -1.655) 1.674 6.525 ( -0.035 -0.035 -1.073) 1.074 6.750 ( 0.987 0.987 3.676) 3.932 7.056 ( -1.004 -1.004 -2.723) 3.070 ======================= Grid point 41 (25/64) ======================= q-point: (-0.07 -0.07 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 0.000 0.000 -15.638) 15.638 0.947 ( 0.000 0.000 -0.859) 0.859 0.957 ( 0.000 0.000 0.992) 0.992 1.435 ( 0.000 0.000 -1.917) 1.917 1.578 ( 0.000 0.000 -1.090) 1.090 1.605 ( 0.000 0.000 -2.236) 2.236 2.374 ( 0.000 0.000 -11.182) 11.182 2.430 ( 0.000 0.000 5.951) 5.951 2.562 ( 0.000 0.000 6.227) 6.227 2.845 ( 0.000 0.000 3.375) 3.375 2.873 ( 0.000 0.000 5.506) 5.506 2.910 ( 0.000 0.000 -5.965) 5.965 2.989 ( 0.000 0.000 2.339) 2.339 3.517 ( 0.000 0.000 -3.592) 3.592 3.675 ( 0.000 0.000 1.336) 1.336 3.836 ( 0.000 0.000 -2.040) 2.040 3.913 ( 0.000 0.000 1.441) 1.441 4.239 ( 0.000 0.000 -3.107) 3.107 4.388 ( 0.000 0.000 -2.397) 2.397 4.398 ( 0.000 0.000 6.990) 6.990 5.474 ( 0.000 0.000 -1.483) 1.483 6.523 ( 0.000 0.000 -1.189) 1.189 6.764 ( 0.000 0.000 2.119) 2.119 7.040 ( 0.000 0.000 -1.110) 1.110 ======================= Grid point 45 (26/64) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.255 ( 0.000 12.089 0.000) 12.089 0.290 ( 0.000 12.892 0.000) 12.892 0.539 ( 0.000 23.384 0.000) 23.384 1.130 ( 0.000 2.066 0.000) 2.066 1.151 ( 0.000 3.266 0.000) 3.266 2.111 ( -0.000 -4.084 -0.000) 4.084 2.314 ( 0.000 1.930 0.000) 1.930 2.318 ( -0.000 -2.007 -0.000) 2.007 2.379 ( 0.000 4.072 0.000) 4.072 2.678 ( -0.000 -4.122 -0.000) 4.122 2.733 ( 0.000 1.496 0.000) 1.496 2.863 ( 0.000 1.813 0.000) 1.813 2.972 ( 0.000 5.839 0.000) 5.839 3.583 ( 0.000 0.394 0.000) 0.394 3.590 ( -0.000 -0.574 -0.000) 0.574 3.914 ( -0.000 -2.489 -0.000) 2.489 4.177 ( -0.000 -0.651 -0.000) 0.651 4.249 ( -0.000 -0.672 -0.000) 0.672 4.434 ( 0.000 0.317 0.000) 0.317 4.553 ( -0.000 -4.077 -0.000) 4.077 5.444 ( 0.000 0.060 0.000) 0.060 6.526 ( 0.000 1.541 0.000) 1.541 6.799 ( 0.000 0.023 0.000) 0.023 6.992 ( 0.000 0.167 0.000) 0.167 ======================= Grid point 46 (27/64) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 4.451 8.265 0.000) 9.388 0.600 ( 6.537 9.586 0.000) 11.602 0.896 ( 1.173 6.002 0.000) 6.115 1.181 ( 0.029 3.680 0.000) 3.680 1.369 ( 4.739 9.211 0.000) 10.358 1.980 ( -5.047 -3.822 -0.000) 6.331 2.259 ( -0.348 -1.403 -0.000) 1.446 2.402 ( 5.227 0.954 -0.000) 5.313 2.512 ( 0.446 5.627 0.000) 5.645 2.623 ( 0.639 2.265 0.000) 2.353 2.779 ( 0.819 1.654 0.000) 1.846 2.938 ( 1.848 2.028 0.000) 2.743 3.070 ( -0.361 1.794 0.000) 1.830 3.545 ( -2.183 -0.114 0.000) 2.186 3.610 ( 0.757 0.601 0.000) 0.966 3.880 ( 2.520 -3.403 -0.000) 4.234 4.114 ( -3.492 -3.308 -0.000) 4.810 4.229 ( 0.213 -1.397 -0.000) 1.413 4.411 ( -1.837 -4.523 -0.000) 4.882 4.451 ( 0.124 0.645 0.000) 0.656 5.448 ( 0.120 0.274 0.000) 0.299 6.539 ( -2.127 2.248 0.000) 3.095 6.804 ( 0.116 -0.188 -0.000) 0.221 7.007 ( 0.554 0.477 0.000) 0.732 ======================= Grid point 47 (28/64) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 1.694 3.560 0.000) 3.943 0.882 ( 5.440 3.096 -0.000) 6.260 0.958 ( 0.497 -0.293 -0.000) 0.577 1.326 ( 4.312 6.780 0.000) 8.035 1.528 ( 0.104 -1.078 -0.000) 1.083 1.763 ( -9.606 0.575 0.000) 9.623 2.241 ( -0.040 -0.217 -0.000) 0.221 2.517 ( -0.380 3.478 0.000) 3.498 2.603 ( 1.705 1.136 -0.000) 2.049 2.765 ( 4.307 3.193 0.000) 5.361 2.861 ( 2.328 1.460 -0.000) 2.748 2.992 ( -2.130 -1.507 -0.000) 2.609 3.022 ( -0.698 1.343 0.000) 1.513 3.501 ( -2.228 0.709 0.000) 2.338 3.656 ( 1.781 1.541 0.000) 2.355 3.850 ( -0.419 -5.089 -0.000) 5.106 3.933 ( -2.509 -1.985 -0.000) 3.200 4.203 ( 0.602 -1.516 -0.000) 1.631 4.341 ( 0.926 -1.896 -0.000) 2.110 4.470 ( -0.065 0.698 0.000) 0.701 5.458 ( 0.073 0.317 0.000) 0.325 6.537 ( -2.438 2.263 0.000) 3.326 6.794 ( -0.451 -0.140 0.000) 0.473 7.026 ( 0.186 0.428 0.000) 0.466 ======================= Grid point 51 (29/64) ======================= q-point: ( 0.24 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 0.000 7.517 5.554) 9.346 0.701 ( 0.000 8.042 13.391) 15.620 0.946 ( 0.000 3.968 7.592) 8.567 1.211 ( 0.000 4.121 1.911) 4.543 1.326 ( 0.000 11.575 2.097) 11.763 2.038 ( -0.000 -2.613 -0.265) 2.627 2.256 ( -0.000 -0.679 -0.461) 0.820 2.439 ( 0.000 2.373 6.216) 6.654 2.523 ( 0.000 3.152 4.934) 5.855 2.608 ( -0.000 -0.265 -2.914) 2.926 2.773 ( 0.000 2.412 0.050) 2.413 2.859 ( -0.000 2.082 -4.063) 4.565 3.058 ( -0.000 3.694 -1.077) 3.848 3.542 ( -0.000 -0.466 -3.220) 3.253 3.597 ( 0.000 1.799 0.106) 1.803 3.861 ( 0.000 -3.353 1.565) 3.700 4.058 ( -0.000 -0.228 -5.549) 5.554 4.215 ( 0.000 -0.047 1.554) 1.555 4.370 ( -0.000 -0.101 -5.339) 5.340 4.614 ( 0.000 -10.456 6.968) 12.565 5.465 ( 0.000 0.061 1.802) 1.803 6.578 ( 0.000 2.631 0.553) 2.689 6.690 ( -0.000 3.195 -5.799) 6.621 7.098 ( 0.000 -3.231 5.038) 5.985 ======================= Grid point 52 (30/64) ======================= q-point: ( 0.24 -0.10 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 4.864 3.797 3.360) 7.026 0.869 ( 1.655 5.377 9.684) 11.200 0.973 ( 0.122 -0.566 4.784) 4.819 1.303 ( 0.470 5.653 2.079) 6.042 1.535 ( 0.452 3.953 0.524) 4.013 1.930 ( -6.188 -0.358 -0.077) 6.199 2.320 ( 2.020 2.483 3.494) 4.738 2.490 ( 0.679 2.332 3.588) 4.333 2.554 ( -1.038 1.341 -2.120) 2.715 2.699 ( 3.256 3.539 -2.855) 5.593 2.799 ( 0.109 2.484 0.916) 2.650 2.934 ( 1.509 1.043 -3.742) 4.168 3.073 ( -2.658 0.344 -0.505) 2.727 3.557 ( 0.418 1.364 -0.889) 1.681 3.622 ( -0.834 1.713 0.508) 1.971 3.823 ( 2.199 -2.592 1.803) 3.848 3.980 ( -2.466 -4.254 -2.714) 5.616 4.228 ( 0.943 -0.296 0.801) 1.272 4.312 ( 0.469 -6.109 -0.743) 6.172 4.467 ( -1.001 -0.709 0.086) 1.230 5.471 ( 0.106 0.371 1.449) 1.499 6.601 ( -2.860 3.075 0.106) 4.201 6.754 ( 0.830 1.166 -3.520) 3.800 7.054 ( -0.453 -0.473 2.487) 2.572 ======================= Grid point 53 (31/64) ======================= q-point: ( 0.24 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 1.991 -1.991 -0.604) 2.879 0.905 ( 1.026 -1.026 4.135) 4.383 0.977 ( -1.020 1.020 10.883) 10.978 1.472 ( 0.573 -0.573 2.371) 2.506 1.477 ( -1.476 1.476 0.853) 2.255 1.851 ( -5.710 5.710 -0.319) 8.082 2.369 ( -1.086 1.086 9.296) 9.422 2.535 ( -3.761 3.761 -4.483) 6.957 2.550 ( 0.760 -0.760 -4.784) 4.904 2.790 ( 0.709 -0.709 -6.542) 6.618 2.854 ( 1.618 -1.618 5.262) 5.738 2.955 ( -2.122 2.122 -3.193) 4.383 3.022 ( -0.736 0.736 -1.080) 1.500 3.572 ( -1.674 1.674 3.899) 4.561 3.667 ( -0.378 0.378 -1.249) 1.359 3.810 ( 1.476 -1.476 1.408) 2.518 3.871 ( 1.662 -1.662 -0.735) 2.463 4.221 ( 1.264 -1.264 4.308) 4.664 4.257 ( 3.363 -3.363 -4.158) 6.317 4.462 ( -1.200 1.200 -1.857) 2.515 5.478 ( -0.181 0.181 1.313) 1.337 6.602 ( -3.192 3.192 0.078) 4.514 6.771 ( -0.227 0.227 -2.186) 2.209 7.048 ( -0.402 0.402 1.245) 1.369 ======================= Grid point 58 (32/64) ======================= q-point: ( 0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 0.000 2.806 3.882) 4.790 0.920 ( 0.000 0.520 0.429) 0.674 1.238 ( 0.000 2.285 13.360) 13.554 1.368 ( 0.000 3.260 6.743) 7.489 1.536 ( 0.000 3.655 0.732) 3.728 1.997 ( -0.000 -0.117 -0.534) 0.546 2.288 ( -0.000 2.855 -1.196) 3.095 2.446 ( -0.000 1.376 -8.694) 8.802 2.505 ( -0.000 2.817 -5.086) 5.814 2.731 ( -0.000 -3.924 0.267) 3.933 2.829 ( 0.000 4.651 2.746) 5.402 2.913 ( 0.000 3.130 9.409) 9.916 3.112 ( 0.000 0.492 2.883) 2.925 3.471 ( -0.000 1.214 -3.695) 3.889 3.683 ( 0.000 3.240 3.168) 4.532 3.867 ( 0.000 -1.000 3.329) 3.476 3.944 ( -0.000 -3.655 -2.963) 4.705 4.067 ( -0.000 -3.604 -11.544) 12.093 4.370 ( 0.000 1.496 3.197) 3.529 4.478 ( -0.000 -6.531 -0.732) 6.572 5.508 ( 0.000 0.076 1.973) 1.974 6.632 ( -0.000 2.086 -0.976) 2.303 6.668 ( -0.000 2.067 -2.019) 2.889 7.111 ( 0.000 -1.310 1.894) 2.303 ======================= Grid point 59 (33/64) ======================= q-point: ( 0.39 -0.11 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 2.235 -0.538 1.227) 2.606 0.904 ( 1.269 -2.415 -0.027) 2.728 1.303 ( 0.673 1.911 15.834) 15.963 1.444 ( 1.925 2.844 1.864) 3.908 1.543 ( -0.982 -2.107 -0.840) 2.472 1.961 ( -5.289 3.395 -0.154) 6.287 2.382 ( 2.398 2.024 -6.351) 7.084 2.502 ( -3.658 6.652 -3.571) 8.390 2.554 ( -0.070 0.007 -3.355) 3.355 2.630 ( -0.852 -2.717 -4.834) 5.611 2.903 ( 0.033 2.769 -0.549) 2.823 2.977 ( 0.314 0.394 7.073) 7.091 3.091 ( -0.264 -0.505 7.314) 7.336 3.552 ( 3.882 1.791 -3.000) 5.223 3.719 ( -0.049 0.274 2.369) 2.385 3.797 ( -3.230 -3.301 0.095) 4.619 3.887 ( 0.430 -0.340 1.968) 2.043 4.014 ( 3.017 -4.446 -11.334) 12.543 4.325 ( 0.119 -2.691 4.877) 5.571 4.453 ( -1.117 2.224 -0.811) 2.617 5.513 ( -0.022 0.270 1.712) 1.733 6.648 ( -1.887 2.060 -1.137) 3.016 6.711 ( 0.493 0.698 -3.000) 3.119 7.096 ( -0.749 0.561 2.056) 2.259 ======================= Grid point 64 (34/64) ======================= q-point: (-0.45 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -0.000 -1.865 -0.247) 1.881 0.888 ( -0.000 -3.249 0.287) 3.262 1.352 ( -0.000 1.004 -2.404) 2.605 1.502 ( -0.000 -4.228 -3.191) 5.297 1.691 ( 0.000 0.542 16.098) 16.108 2.030 ( 0.000 3.757 0.060) 3.757 2.161 ( -0.000 2.939 -12.626) 12.963 2.385 ( -0.000 0.968 -6.128) 6.204 2.490 ( -0.000 4.246 -2.242) 4.802 2.615 ( -0.000 -2.289 0.024) 2.289 2.905 ( -0.000 0.947 -0.455) 1.050 3.021 ( -0.000 -2.480 -0.618) 2.556 3.372 ( 0.000 2.565 11.190) 11.480 3.474 ( 0.000 1.346 6.375) 6.516 3.662 ( -0.000 -5.482 -14.131) 15.157 3.720 ( -0.000 -5.250 -5.154) 7.358 3.896 ( 0.000 2.154 2.831) 3.557 3.925 ( 0.000 0.602 1.834) 1.930 4.367 ( -0.000 -2.756 -0.046) 2.756 4.505 ( 0.000 4.260 3.937) 5.801 5.541 ( 0.000 0.241 0.882) 0.914 6.626 ( -0.000 0.903 -2.054) 2.243 6.659 ( -0.000 -0.048 -1.735) 1.735 7.146 ( 0.000 1.273 1.665) 2.096 ======================= Grid point 65 (35/64) ======================= q-point: (-0.45 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 2.207 -2.207 -0.359) 3.141 0.842 ( 2.760 -2.760 -0.857) 3.996 1.399 ( 1.362 -1.362 -5.555) 5.879 1.417 ( 1.872 -1.872 -3.412) 4.319 1.699 ( 0.063 -0.063 15.904) 15.904 2.055 ( -5.531 5.531 -0.503) 7.839 2.226 ( -1.985 1.985 -11.937) 12.262 2.414 ( 1.546 -1.546 -7.898) 8.195 2.471 ( 2.438 -2.438 -1.503) 3.761 2.634 ( -5.236 5.236 -0.122) 7.405 2.895 ( -0.795 0.795 -1.794) 2.118 2.995 ( 2.072 -2.072 -0.252) 2.942 3.438 ( -0.357 0.357 19.084) 19.090 3.497 ( 0.958 -0.958 -4.788) 4.976 3.573 ( 3.245 -3.245 -2.129) 5.059 3.645 ( 3.157 -3.157 -14.290) 14.971 3.913 ( -1.620 1.620 3.318) 4.032 3.939 ( -0.493 0.493 1.654) 1.794 4.337 ( 0.864 -0.864 0.740) 1.428 4.556 ( -2.616 2.616 4.778) 6.043 5.545 ( -0.168 0.168 0.874) 0.906 6.641 ( -0.431 0.431 -1.970) 2.062 6.652 ( 0.090 -0.090 -3.093) 3.096 7.163 ( -1.289 1.289 2.217) 2.869 ======================= Grid point 68 (36/64) ======================= q-point: ( 0.55 -0.12 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -2.190 2.190 0.350) 3.117 0.920 ( -1.649 1.649 0.918) 2.507 1.395 ( -4.357 4.357 5.838) 8.489 1.491 ( -3.142 3.142 2.101) 4.915 1.730 ( 1.358 -1.358 14.173) 14.302 1.850 ( 4.240 -4.240 -0.606) 6.027 2.112 ( -0.397 0.397 -11.587) 11.600 2.328 ( 4.723 -4.723 -0.855) 6.733 2.483 ( -3.357 3.357 -1.204) 4.898 2.625 ( -0.371 0.371 -3.443) 3.482 2.819 ( 1.598 -1.598 0.666) 2.356 3.069 ( -2.182 2.182 2.279) 3.836 3.347 ( -3.007 3.007 18.183) 18.674 3.558 ( -1.592 1.592 2.528) 3.385 3.647 ( -2.286 2.286 2.264) 3.947 3.817 ( -0.093 0.093 -13.257) 13.258 3.902 ( 2.185 -2.185 -2.889) 4.231 3.920 ( 1.307 -1.307 -4.592) 4.950 4.364 ( -0.778 0.778 1.475) 1.841 4.498 ( 3.634 -3.634 -2.275) 5.621 5.542 ( 0.049 -0.049 0.793) 0.796 6.600 ( -0.104 0.104 2.426) 2.430 6.640 ( -0.640 0.640 -1.509) 1.760 7.123 ( 1.397 -1.397 0.222) 1.988 ======================= Grid point 70 (37/64) ======================= q-point: (-0.30 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( -0.000 -2.875 -4.399) 5.255 0.777 ( -0.000 -5.638 -2.924) 6.351 1.257 ( -0.000 -1.317 -5.259) 5.421 1.291 ( -0.000 -4.567 -5.907) 7.467 1.805 ( -0.000 2.594 -15.868) 16.079 2.099 ( 0.000 4.737 2.996) 5.605 2.155 ( 0.000 2.504 6.307) 6.786 2.267 ( -0.000 -2.552 -1.147) 2.798 2.423 ( -0.000 -6.064 -0.844) 6.123 2.697 ( 0.000 5.936 0.323) 5.945 2.872 ( -0.000 -0.700 -2.675) 2.765 2.931 ( -0.000 -3.099 -1.632) 3.502 3.224 ( -0.000 -2.551 -18.401) 18.577 3.453 ( 0.000 1.486 0.809) 1.692 3.530 ( -0.000 -5.031 -0.857) 5.104 3.837 ( 0.000 0.845 17.190) 17.211 3.961 ( 0.000 1.066 0.173) 1.080 3.973 ( 0.000 0.164 1.292) 1.303 4.327 ( -0.000 -0.729 -0.987) 1.227 4.710 ( 0.000 4.216 6.508) 7.754 5.551 ( -0.000 0.342 -0.578) 0.671 6.592 ( -0.000 -0.111 -2.046) 2.049 6.602 ( -0.000 -1.014 -2.208) 2.429 7.222 ( 0.000 2.301 1.708) 2.866 ======================= Grid point 73 (38/64) ======================= q-point: (-0.30 -0.13 0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( -0.053 2.157 -0.588) 2.237 0.952 ( 0.161 0.627 -0.015) 0.647 1.470 ( 2.349 5.605 -2.571) 6.599 1.551 ( 1.178 1.245 -0.076) 1.715 1.691 ( -1.355 -0.583 -14.502) 14.577 1.798 ( -0.540 -5.561 -0.391) 5.601 2.125 ( 0.947 -0.042 12.118) 12.155 2.272 ( 0.254 -5.452 1.939) 5.792 2.531 ( 1.150 5.064 1.329) 5.360 2.614 ( -1.692 -0.192 2.589) 3.099 2.806 ( 0.681 -3.303 0.556) 3.418 3.099 ( 0.269 2.010 -2.245) 3.026 3.404 ( 2.101 1.662 -19.115) 19.302 3.564 ( -0.043 4.137 0.323) 4.149 3.716 ( 3.251 -1.585 -1.984) 4.125 3.795 ( -3.038 1.294 7.355) 8.063 3.861 ( -1.378 -0.735 8.680) 8.820 3.891 ( -0.776 -1.522 2.708) 3.202 4.390 ( 1.571 -0.599 -1.164) 2.045 4.430 ( -2.487 -1.041 0.050) 2.696 5.541 ( -0.027 0.060 -0.828) 0.831 6.606 ( 0.428 -0.231 -1.892) 1.954 6.652 ( 0.354 0.186 2.333) 2.367 7.104 ( -0.248 -0.943 -0.708) 1.205 ======================= Grid point 76 (39/64) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( -0.000 0.000 -9.816) 9.816 0.558 ( -0.000 0.000 -9.816) 9.816 1.145 ( -0.000 0.000 -3.224) 3.224 1.145 ( -0.000 0.000 -3.224) 3.224 1.337 ( -0.000 0.000 -28.739) 28.739 2.222 ( 0.000 -0.000 0.801) 0.801 2.222 ( 0.000 -0.000 0.801) 0.801 2.265 ( -0.000 0.000 -3.031) 3.031 2.446 ( 0.000 -0.000 13.220) 13.220 2.796 ( -0.000 0.000 -3.174) 3.174 2.796 ( -0.000 0.000 -3.174) 3.174 2.834 ( 0.000 -0.000 1.609) 1.609 2.840 ( -0.000 0.000 -14.990) 14.990 3.503 ( 0.000 -0.000 2.382) 2.382 3.503 ( 0.000 -0.000 2.382) 2.382 3.967 ( -0.000 0.000 -0.701) 0.701 3.967 ( -0.000 0.000 -0.701) 0.701 4.161 ( 0.000 -0.000 12.824) 12.824 4.282 ( -0.000 0.000 -2.748) 2.748 4.904 ( 0.000 -0.000 7.050) 7.050 5.529 ( -0.000 0.000 -2.052) 2.052 6.546 ( -0.000 0.000 -1.765) 1.765 6.546 ( -0.000 0.000 -1.765) 1.765 7.289 ( 0.000 -0.000 1.609) 1.609 ======================= Grid point 78 (40/64) ======================= q-point: (-0.14 -0.14 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 3.779 3.779 -2.639) 5.961 0.898 ( 2.401 2.401 -1.429) 3.684 1.280 ( 4.847 4.847 -4.621) 8.267 1.285 ( 0.784 0.784 -18.012) 18.046 1.532 ( 3.151 3.151 -3.047) 5.399 1.858 ( -5.053 -5.053 0.103) 7.147 2.329 ( 1.924 1.924 7.255) 7.749 2.367 ( -2.733 -2.733 2.759) 4.749 2.554 ( 0.696 0.696 4.939) 5.037 2.704 ( 2.011 2.011 3.244) 4.315 2.772 ( 0.443 0.443 -6.020) 6.052 3.011 ( 2.268 2.268 -9.892) 10.399 3.012 ( 0.736 0.736 -2.214) 2.447 3.555 ( 1.943 1.943 1.412) 3.090 3.594 ( 0.966 0.966 -2.807) 3.122 3.889 ( -0.913 -0.913 0.902) 1.575 3.941 ( -1.835 -1.835 1.221) 2.868 4.179 ( 0.345 0.345 13.055) 13.064 4.314 ( 0.514 0.514 -3.316) 3.395 4.526 ( -5.112 -5.112 -0.067) 7.229 5.511 ( -0.003 -0.003 -2.081) 2.081 6.556 ( 0.064 0.064 -1.894) 1.896 6.682 ( 1.419 1.419 2.662) 3.334 7.103 ( -1.714 -1.714 -1.683) 2.951 ======================= Grid point 79 (41/64) ======================= q-point: (-0.14 -0.14 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 0.000 0.000 0.052) 0.052 0.960 ( 0.000 0.000 -0.331) 0.331 1.309 ( 0.000 0.000 -19.280) 19.280 1.488 ( 0.000 0.000 -2.931) 2.931 1.592 ( 0.000 0.000 -0.019) 0.019 1.665 ( 0.000 0.000 -3.378) 3.378 2.302 ( 0.000 0.000 6.000) 6.000 2.376 ( 0.000 0.000 11.370) 11.370 2.565 ( 0.000 0.000 -4.184) 4.184 2.741 ( 0.000 0.000 6.637) 6.637 2.786 ( 0.000 0.000 2.165) 2.165 3.036 ( 0.000 0.000 -5.715) 5.715 3.060 ( 0.000 0.000 -12.174) 12.174 3.607 ( 0.000 0.000 -4.864) 4.864 3.640 ( 0.000 0.000 1.721) 1.721 3.859 ( 0.000 0.000 0.262) 0.262 3.874 ( 0.000 0.000 2.092) 2.092 4.188 ( 0.000 0.000 13.325) 13.325 4.321 ( 0.000 0.000 -4.122) 4.122 4.418 ( 0.000 0.000 -0.427) 0.427 5.512 ( 0.000 0.000 -1.914) 1.914 6.557 ( 0.000 0.000 -2.011) 2.011 6.711 ( 0.000 0.000 2.833) 2.833 7.069 ( 0.000 0.000 -1.527) 1.527 ======================= Grid point 89 (42/64) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 0.000 9.753 0.000) 9.753 0.532 ( 0.000 10.378 0.000) 10.378 0.885 ( 0.000 8.438 0.000) 8.438 1.191 ( 0.000 3.621 0.000) 3.621 1.306 ( 0.000 11.930 0.000) 11.930 2.039 ( -0.000 -2.714 -0.000) 2.714 2.266 ( -0.000 -2.088 -0.000) 2.088 2.333 ( 0.000 0.782 0.000) 0.782 2.498 ( 0.000 6.458 0.000) 6.458 2.636 ( 0.000 0.048 0.000) 0.048 2.769 ( 0.000 1.708 0.000) 1.708 2.912 ( 0.000 2.745 0.000) 2.745 3.073 ( 0.000 3.535 0.000) 3.535 3.579 ( -0.000 -0.290 -0.000) 0.290 3.597 ( 0.000 0.972 0.000) 0.972 3.845 ( -0.000 -3.910 -0.000) 3.910 4.148 ( -0.000 -2.395 -0.000) 2.395 4.225 ( -0.000 -1.704 -0.000) 1.704 4.440 ( -0.000 -6.330 -0.000) 6.330 4.446 ( 0.000 0.849 0.000) 0.849 5.447 ( 0.000 0.259 0.000) 0.259 6.572 ( 0.000 2.833 0.000) 2.833 6.800 ( 0.000 0.029 0.000) 0.029 6.999 ( 0.000 0.522 0.000) 0.522 ======================= Grid point 90 (43/64) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 2.535 5.977 0.000) 6.492 0.762 ( 4.469 5.997 0.000) 7.479 0.952 ( 0.102 0.049 -0.000) 0.113 1.280 ( 0.617 5.474 0.000) 5.509 1.529 ( -0.061 4.406 0.000) 4.406 1.930 ( -6.049 -0.449 0.000) 6.065 2.253 ( -1.273 1.241 0.000) 1.778 2.452 ( 5.918 3.732 -0.000) 6.997 2.608 ( -1.782 3.702 0.000) 4.109 2.693 ( 2.513 3.674 0.000) 4.452 2.814 ( 1.745 1.511 0.000) 2.308 2.982 ( 1.062 2.162 0.000) 2.409 3.082 ( -2.814 -0.431 0.000) 2.847 3.554 ( -2.448 0.849 0.000) 2.591 3.630 ( 0.729 1.388 0.000) 1.568 3.803 ( 3.145 -3.576 -0.000) 4.762 4.020 ( -3.902 -5.758 -0.000) 6.956 4.188 ( 0.720 -2.389 -0.000) 2.495 4.322 ( 0.624 -3.726 -0.000) 3.778 4.471 ( 0.039 1.167 0.000) 1.168 5.456 ( 0.082 0.500 0.000) 0.506 6.600 ( -3.137 3.461 0.000) 4.672 6.801 ( -0.113 -0.120 -0.000) 0.165 7.020 ( 0.371 0.805 0.000) 0.886 ======================= Grid point 91 (44/64) ======================= q-point: ( 0.17 -0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -1.431 1.431 0.000) 2.023 0.909 ( 2.080 -2.080 -0.000) 2.941 0.923 ( 0.629 -0.629 -0.000) 0.889 1.442 ( 0.379 -0.379 -0.000) 0.536 1.468 ( -1.897 1.897 0.000) 2.683 1.854 ( -5.685 5.685 0.000) 8.040 2.252 ( -1.490 1.490 0.000) 2.107 2.599 ( 1.236 -1.236 -0.000) 1.748 2.609 ( -4.457 4.457 0.000) 6.303 2.778 ( 2.155 -2.155 -0.000) 3.048 2.863 ( 0.502 -0.502 -0.000) 0.710 2.993 ( -2.043 2.043 0.000) 2.889 3.049 ( -0.498 0.498 0.000) 0.704 3.529 ( -1.672 1.672 0.000) 2.364 3.679 ( -0.233 0.233 0.000) 0.329 3.783 ( 1.153 -1.153 -0.000) 1.630 3.885 ( 2.028 -2.028 -0.000) 2.868 4.168 ( 1.728 -1.728 -0.000) 2.443 4.297 ( 2.198 -2.198 -0.000) 3.108 4.485 ( -0.688 0.688 0.000) 0.973 5.464 ( -0.246 0.246 0.000) 0.348 6.601 ( -3.669 3.669 0.000) 5.189 6.795 ( -0.241 0.241 0.000) 0.341 7.034 ( -0.334 0.334 0.000) 0.473 ======================= Grid point 96 (45/64) ======================= q-point: ( 0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 0.000 4.660 3.655) 5.922 0.852 ( 0.000 6.217 10.201) 11.947 0.971 ( 0.000 -0.602 4.335) 4.376 1.303 ( 0.000 4.624 2.145) 5.097 1.529 ( 0.000 5.990 0.077) 5.991 2.003 ( -0.000 -0.844 0.140) 0.856 2.288 ( 0.000 4.424 0.272) 4.432 2.472 ( 0.000 1.224 9.049) 9.131 2.582 ( -0.000 2.673 -2.378) 3.578 2.653 ( -0.000 3.921 -3.335) 5.148 2.809 ( 0.000 0.632 2.254) 2.341 2.910 ( -0.000 2.838 -5.105) 5.841 3.103 ( -0.000 0.590 -0.644) 0.874 3.548 ( -0.000 1.148 -3.229) 3.427 3.636 ( 0.000 1.690 1.377) 2.180 3.798 ( 0.000 -2.429 2.992) 3.853 4.006 ( -0.000 -4.493 -3.380) 5.622 4.215 ( -0.000 -0.208 -1.149) 1.167 4.311 ( -0.000 -6.544 0.835) 6.597 4.477 ( 0.000 -1.522 0.666) 1.661 5.470 ( 0.000 0.423 1.433) 1.494 6.640 ( 0.000 3.197 -0.055) 3.198 6.739 ( -0.000 1.665 -4.309) 4.619 7.059 ( 0.000 -0.682 3.022) 3.099 ======================= Grid point 97 (46/64) ======================= q-point: ( 0.32 -0.18 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 3.415 1.585 1.290) 3.980 0.906 ( 0.035 -2.168 0.466) 2.218 0.987 ( -0.010 2.496 11.950) 12.207 1.416 ( 1.573 5.033 1.496) 5.481 1.549 ( -2.297 -1.515 0.094) 2.753 1.956 ( -3.954 2.122 0.626) 4.530 2.392 ( -0.958 3.653 5.799) 6.920 2.518 ( 1.982 0.097 -0.111) 1.987 2.610 ( -3.045 3.840 -4.907) 6.935 2.765 ( 1.362 2.633 -4.834) 5.671 2.826 ( 0.782 0.677 3.305) 3.463 2.969 ( 0.332 2.311 -3.630) 4.317 3.060 ( -2.265 -1.367 -0.721) 2.743 3.584 ( 0.432 0.634 0.587) 0.966 3.668 ( 0.172 2.962 0.639) 3.035 3.779 ( 1.067 -2.083 2.314) 3.291 3.875 ( -1.222 -4.893 -0.841) 5.113 4.179 ( 2.080 -5.399 -2.007) 6.124 4.220 ( 0.740 -0.939 1.727) 2.100 4.482 ( -0.718 1.381 -1.375) 2.077 5.480 ( -0.076 0.482 1.227) 1.321 6.668 ( -2.906 3.202 -0.777) 4.394 6.771 ( 0.312 0.506 -2.509) 2.579 7.057 ( -0.401 0.606 1.611) 1.768 ======================= Grid point 102 (47/64) ======================= q-point: ( 0.48 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 0.000 -0.013 1.912) 1.912 0.889 ( -0.000 -2.918 -0.561) 2.971 1.293 ( 0.000 2.745 14.337) 14.598 1.425 ( 0.000 2.309 2.469) 3.380 1.553 ( -0.000 -1.501 -1.481) 2.109 2.026 ( 0.000 2.846 0.562) 2.901 2.344 ( -0.000 2.073 -5.123) 5.526 2.540 ( -0.000 6.860 -4.399) 8.149 2.560 ( -0.000 1.313 -6.376) 6.510 2.641 ( -0.000 -3.175 -2.233) 3.882 2.905 ( 0.000 2.589 0.501) 2.637 2.972 ( 0.000 2.016 8.577) 8.811 3.094 ( 0.000 -1.327 4.469) 4.662 3.504 ( -0.000 1.511 -3.595) 3.900 3.719 ( 0.000 -1.438 2.035) 2.492 3.852 ( 0.000 -1.609 0.969) 1.878 3.868 ( 0.000 -0.681 2.067) 2.176 3.979 ( -0.000 -4.618 -11.474) 12.369 4.325 ( 0.000 -3.379 4.756) 5.834 4.465 ( 0.000 2.617 -0.487) 2.661 5.513 ( 0.000 0.379 1.691) 1.733 6.673 ( -0.000 1.841 -2.183) 2.856 6.701 ( -0.000 1.058 -2.592) 2.800 7.105 ( 0.000 0.577 2.186) 2.261 ======================= Grid point 103 (48/64) ======================= q-point: (-0.52 -0.19 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 1.470 -1.470 -0.235) 2.092 0.850 ( 2.335 -2.335 -0.145) 3.305 1.332 ( -0.849 0.849 15.784) 15.830 1.482 ( 0.211 -0.211 -2.319) 2.338 1.498 ( 0.521 -0.521 -1.094) 1.319 2.049 ( -4.510 4.510 1.416) 6.534 2.404 ( 0.447 -0.447 -6.446) 6.477 2.499 ( 2.909 -2.909 -0.503) 4.145 2.629 ( -1.383 1.383 -10.818) 10.993 2.649 ( -5.966 5.966 -0.858) 8.481 2.940 ( -0.531 0.531 -2.810) 2.909 2.969 ( 0.248 -0.248 3.952) 3.967 3.091 ( -0.350 0.350 11.029) 11.040 3.565 ( 1.263 -1.263 -2.339) 2.943 3.637 ( 3.808 -3.808 -3.337) 6.336 3.819 ( -2.641 2.641 3.633) 5.211 3.888 ( 0.063 -0.063 3.189) 3.190 3.930 ( 3.199 -3.199 -10.530) 11.461 4.287 ( 1.045 -1.045 4.257) 4.506 4.498 ( -1.751 1.751 0.588) 2.546 5.518 ( -0.233 0.233 1.551) 1.586 6.686 ( -1.487 1.487 -2.273) 3.097 6.718 ( 0.020 -0.020 -3.215) 3.215 7.114 ( -0.886 0.886 2.386) 2.695 ======================= Grid point 108 (49/64) ======================= q-point: (-0.37 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -0.000 -2.341 -1.301) 2.679 0.810 ( -0.000 -3.599 -0.660) 3.659 1.368 ( -0.000 0.499 -5.110) 5.134 1.412 ( -0.000 -3.599 -5.456) 6.536 1.698 ( 0.000 0.133 16.061) 16.062 2.137 ( 0.000 6.414 -0.107) 6.415 2.234 ( -0.000 3.711 -9.428) 10.132 2.388 ( -0.000 -0.653 -11.245) 11.264 2.442 ( -0.000 -6.716 -1.266) 6.834 2.699 ( 0.000 7.565 -0.772) 7.604 2.916 ( -0.000 -0.043 -1.544) 1.545 2.961 ( -0.000 -2.947 -1.230) 3.193 3.427 ( 0.000 2.433 12.757) 12.987 3.488 ( 0.000 -0.001 4.770) 4.770 3.544 ( -0.000 -5.150 -6.264) 8.110 3.612 ( -0.000 -4.273 -12.622) 13.326 3.935 ( 0.000 1.306 2.626) 2.933 3.940 ( 0.000 0.710 2.033) 2.153 4.329 ( 0.000 -1.056 0.946) 1.418 4.585 ( 0.000 2.955 5.250) 6.024 5.547 ( 0.000 0.252 0.871) 0.907 6.643 ( -0.000 0.629 -2.886) 2.954 6.654 ( -0.000 -0.324 -2.801) 2.820 7.178 ( 0.000 1.467 2.502) 2.901 ======================= Grid point 114 (50/64) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( -0.000 0.000 -4.819) 4.819 0.706 ( -0.000 0.000 -4.819) 4.819 1.243 ( -0.000 0.000 -6.025) 6.025 1.243 ( -0.000 0.000 -6.025) 6.025 1.834 ( -0.000 0.000 -15.231) 15.231 2.163 ( 0.000 -0.000 8.633) 8.633 2.224 ( -0.000 0.000 -1.375) 1.375 2.224 ( -0.000 0.000 -1.375) 1.375 2.312 ( -0.000 0.000 -0.987) 0.987 2.807 ( 0.000 -0.000 0.732) 0.732 2.861 ( -0.000 0.000 -2.976) 2.976 2.861 ( -0.000 0.000 -2.976) 2.976 3.201 ( -0.000 0.000 -18.560) 18.560 3.470 ( 0.000 -0.000 0.633) 0.633 3.470 ( 0.000 -0.000 0.633) 0.633 3.846 ( 0.000 -0.000 17.632) 17.632 3.972 ( 0.000 -0.000 0.345) 0.345 3.972 ( 0.000 -0.000 0.345) 0.345 4.321 ( -0.000 0.000 -0.903) 0.903 4.755 ( 0.000 -0.000 7.305) 7.305 5.555 ( -0.000 0.000 -0.467) 0.467 6.591 ( -0.000 0.000 -2.545) 2.545 6.591 ( -0.000 0.000 -2.545) 2.545 7.249 ( 0.000 -0.000 2.329) 2.329 ======================= Grid point 117 (51/64) ======================= q-point: (-0.21 -0.21 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 0.000 0.000 -0.563) 0.563 0.961 ( 0.000 0.000 0.244) 0.244 1.543 ( 0.000 0.000 -2.280) 2.280 1.579 ( 0.000 0.000 1.216) 1.216 1.676 ( 0.000 0.000 -14.788) 14.788 1.726 ( 0.000 0.000 -1.926) 1.926 2.124 ( 0.000 0.000 11.738) 11.738 2.206 ( 0.000 0.000 2.791) 2.791 2.586 ( 0.000 0.000 -0.346) 0.346 2.628 ( 0.000 0.000 3.955) 3.955 2.756 ( 0.000 0.000 0.748) 0.748 3.123 ( 0.000 0.000 -2.395) 2.395 3.423 ( 0.000 0.000 -20.053) 20.053 3.614 ( 0.000 0.000 0.703) 0.703 3.694 ( 0.000 0.000 -1.502) 1.502 3.823 ( 0.000 0.000 2.854) 2.854 3.839 ( 0.000 0.000 1.087) 1.087 3.874 ( 0.000 0.000 15.097) 15.097 4.383 ( 0.000 0.000 -1.493) 1.493 4.418 ( 0.000 0.000 0.052) 0.052 5.542 ( 0.000 0.000 -0.818) 0.818 6.603 ( 0.000 0.000 -2.405) 2.405 6.654 ( 0.000 0.000 2.664) 2.664 7.094 ( 0.000 0.000 -0.720) 0.720 ======================= Grid point 134 (52/64) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 0.000 6.475 0.000) 6.475 0.720 ( 0.000 7.593 0.000) 7.593 0.952 ( -0.000 -0.058 -0.000) 0.058 1.277 ( 0.000 4.701 0.000) 4.701 1.529 ( 0.000 6.698 0.000) 6.698 1.997 ( -0.000 -1.428 -0.000) 1.428 2.287 ( 0.000 4.904 0.000) 4.904 2.358 ( 0.000 1.619 0.000) 1.619 2.628 ( 0.000 5.525 0.000) 5.525 2.670 ( 0.000 3.068 0.000) 3.068 2.795 ( 0.000 0.759 0.000) 0.759 2.969 ( 0.000 2.549 0.000) 2.549 3.113 ( 0.000 0.419 0.000) 0.419 3.584 ( 0.000 0.821 0.000) 0.821 3.623 ( 0.000 1.440 0.000) 1.440 3.763 ( -0.000 -3.530 -0.000) 3.530 4.062 ( -0.000 -6.052 -0.000) 6.052 4.180 ( -0.000 -2.590 -0.000) 2.590 4.317 ( -0.000 -4.945 -0.000) 4.945 4.470 ( 0.000 1.427 0.000) 1.427 5.455 ( 0.000 0.548 0.000) 0.548 6.640 ( 0.000 3.583 0.000) 3.583 6.800 ( -0.000 -0.002 -0.000) 0.002 7.015 ( 0.000 0.994 0.000) 0.994 ======================= Grid point 135 (53/64) ======================= q-point: ( 0.25 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 1.664 3.511 0.000) 3.886 0.851 ( 1.347 2.515 0.000) 2.853 0.924 ( 0.165 -2.213 -0.000) 2.219 1.396 ( 1.397 5.455 0.000) 5.631 1.547 ( -2.905 -1.356 0.000) 3.206 1.945 ( -2.784 0.952 0.000) 2.942 2.310 ( -4.000 3.774 0.000) 5.500 2.529 ( 5.004 2.554 -0.000) 5.618 2.695 ( -2.137 4.185 0.000) 4.699 2.736 ( -0.104 1.029 0.000) 1.034 2.845 ( 1.364 1.623 0.000) 2.120 3.023 ( 0.441 1.703 0.000) 1.760 3.068 ( -2.250 -0.625 0.000) 2.335 3.566 ( -1.986 0.008 0.000) 1.986 3.673 ( 0.921 2.667 0.000) 2.821 3.746 ( 2.388 -1.805 -0.000) 2.993 3.889 ( -1.859 -6.234 -0.000) 6.505 4.137 ( 1.184 -2.405 -0.000) 2.680 4.255 ( 1.640 -2.790 -0.000) 3.236 4.497 ( -0.446 1.291 0.000) 1.365 5.467 ( -0.101 0.563 0.000) 0.572 6.677 ( -3.189 3.703 0.000) 4.887 6.800 ( -0.095 0.004 0.000) 0.095 7.039 ( -0.071 0.935 0.000) 0.938 ======================= Grid point 140 (54/64) ======================= q-point: ( 0.40 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 0.000 2.232 1.643) 2.772 0.905 ( -0.000 -1.965 -0.592) 2.052 0.986 ( 0.000 3.121 12.414) 12.801 1.401 ( 0.000 4.765 1.302) 4.940 1.573 ( -0.000 -0.659 -0.543) 0.854 2.000 ( 0.000 0.435 1.863) 1.913 2.403 ( -0.000 5.031 -1.278) 5.191 2.491 ( 0.000 0.538 6.845) 6.866 2.649 ( -0.000 2.937 -3.532) 4.594 2.743 ( -0.000 4.423 -5.159) 6.796 2.821 ( 0.000 1.930 2.608) 3.244 2.963 ( -0.000 1.973 -3.665) 4.162 3.087 ( -0.000 -1.802 -0.823) 1.981 3.577 ( -0.000 1.057 -2.981) 3.163 3.660 ( 0.000 0.442 2.584) 2.621 3.774 ( 0.000 0.231 4.035) 4.042 3.890 ( -0.000 -5.919 -1.706) 6.160 4.156 ( -0.000 -5.943 -4.125) 7.235 4.212 ( 0.000 -1.127 3.736) 3.902 4.490 ( -0.000 1.547 -1.172) 1.940 5.481 ( 0.000 0.614 1.205) 1.353 6.705 ( -0.000 2.932 -0.950) 3.082 6.763 ( -0.000 0.720 -2.994) 3.080 7.062 ( 0.000 0.706 1.897) 2.024 ======================= Grid point 141 (55/64) ======================= q-point: ( 0.40 -0.26 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 0.939 -0.939 -0.990) 1.656 0.852 ( 1.365 -1.365 0.088) 1.932 1.027 ( -1.197 1.197 12.078) 12.196 1.496 ( -1.176 1.176 0.517) 1.741 1.520 ( -0.509 0.509 -0.576) 0.922 1.996 ( -1.525 1.525 3.289) 3.933 2.451 ( -1.910 1.910 4.524) 5.269 2.507 ( 0.909 -0.909 -3.517) 3.744 2.663 ( -0.821 0.821 -0.838) 1.432 2.808 ( -1.323 1.323 -6.197) 6.474 2.868 ( -3.535 3.535 2.460) 5.571 3.009 ( -0.170 0.170 -3.403) 3.412 3.032 ( 0.123 -0.123 -1.046) 1.060 3.583 ( 0.297 -0.297 0.684) 0.802 3.687 ( 3.884 -3.884 -1.103) 5.602 3.751 ( -2.478 2.478 1.999) 4.035 3.823 ( 0.663 -0.663 2.440) 2.614 4.091 ( 2.975 -2.975 -3.633) 5.559 4.201 ( 0.823 -0.823 2.259) 2.542 4.510 ( -1.061 1.061 -0.956) 1.780 5.489 ( -0.332 0.332 1.109) 1.204 6.727 ( -2.280 2.280 -1.601) 3.600 6.776 ( 0.018 -0.018 -2.199) 2.199 7.072 ( -0.682 0.682 1.550) 1.826 ======================= Grid point 147 (56/64) ======================= q-point: (-0.44 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( -0.000 -1.215 -0.140) 1.223 0.823 ( -0.000 -2.892 -0.938) 3.040 1.340 ( 0.000 1.596 15.510) 15.592 1.464 ( -0.000 1.417 -2.088) 2.524 1.507 ( -0.000 -2.252 -2.909) 3.679 2.109 ( 0.000 4.749 3.266) 5.764 2.378 ( -0.000 1.264 -5.788) 5.925 2.477 ( -0.000 -5.998 -2.167) 6.378 2.646 ( -0.000 2.425 -11.274) 11.532 2.717 ( 0.000 7.011 0.003) 7.011 2.939 ( -0.000 0.827 -0.839) 1.178 2.973 ( 0.000 -1.650 0.896) 1.877 3.095 ( 0.000 1.429 11.100) 11.192 3.527 ( -0.000 0.702 -3.117) 3.195 3.613 ( -0.000 -6.291 -2.300) 6.698 3.859 ( 0.000 0.888 0.226) 0.916 3.876 ( 0.000 0.569 3.151) 3.202 3.897 ( -0.000 -2.527 -7.428) 7.846 4.277 ( 0.000 -1.365 4.172) 4.389 4.518 ( 0.000 2.007 1.060) 2.270 5.521 ( 0.000 0.337 1.497) 1.535 6.705 ( -0.000 1.108 -2.966) 3.166 6.714 ( -0.000 0.294 -3.051) 3.065 7.125 ( 0.000 0.994 2.546) 2.734 ======================= Grid point 153 (57/64) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -0.000 0.000 -1.533) 1.533 0.767 ( -0.000 0.000 -1.533) 1.533 1.373 ( -0.000 0.000 -6.205) 6.205 1.373 ( -0.000 0.000 -6.205) 6.205 1.699 ( 0.000 -0.000 16.253) 16.253 2.285 ( -0.000 0.000 -4.451) 4.451 2.285 ( -0.000 0.000 -4.451) 4.451 2.289 ( 0.000 -0.000 3.354) 3.354 2.372 ( -0.000 0.000 -16.966) 16.966 2.811 ( -0.000 0.000 -0.883) 0.883 2.911 ( -0.000 0.000 -1.892) 1.892 2.911 ( -0.000 0.000 -1.892) 1.892 3.460 ( 0.000 -0.000 19.273) 19.273 3.483 ( -0.000 0.000 -1.839) 1.839 3.483 ( -0.000 0.000 -1.839) 1.839 3.564 ( -0.000 0.000 -16.229) 16.229 3.948 ( 0.000 -0.000 2.120) 2.120 3.948 ( 0.000 -0.000 2.120) 2.120 4.318 ( 0.000 -0.000 1.212) 1.212 4.617 ( 0.000 -0.000 5.772) 5.772 5.550 ( 0.000 -0.000 0.865) 0.865 6.650 ( -0.000 0.000 -3.171) 3.171 6.650 ( -0.000 0.000 -3.171) 3.171 7.195 ( 0.000 -0.000 2.847) 2.847 ======================= Grid point 179 (58/64) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 0.000 3.844 0.000) 3.844 0.844 ( 0.000 4.352 0.000) 4.352 0.921 ( -0.000 -2.491 -0.000) 2.491 1.383 ( 0.000 5.352 0.000) 5.352 1.578 ( -0.000 -0.616 -0.000) 0.616 1.973 ( -0.000 -1.061 -0.000) 1.061 2.401 ( 0.000 2.558 0.000) 2.558 2.424 ( 0.000 6.142 0.000) 6.142 2.696 ( 0.000 0.087 0.000) 0.087 2.772 ( 0.000 6.944 0.000) 6.944 2.818 ( 0.000 2.277 0.000) 2.277 3.013 ( 0.000 1.511 0.000) 1.511 3.098 ( -0.000 -1.563 -0.000) 1.563 3.608 ( 0.000 1.202 0.000) 1.202 3.634 ( -0.000 -1.035 -0.000) 1.035 3.725 ( 0.000 0.507 0.000) 0.507 3.914 ( -0.000 -7.342 -0.000) 7.342 4.124 ( -0.000 -2.600 -0.000) 2.600 4.237 ( -0.000 -3.016 -0.000) 3.016 4.502 ( 0.000 1.568 0.000) 1.568 5.468 ( 0.000 0.695 0.000) 0.695 6.714 ( 0.000 3.430 0.000) 3.430 6.799 ( -0.000 -0.051 -0.000) 0.051 7.039 ( 0.000 1.238 0.000) 1.238 ======================= Grid point 180 (59/64) ======================= q-point: ( 0.33 -0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( -0.438 0.438 0.000) 0.620 0.850 ( 0.728 -0.729 -0.000) 1.030 0.904 ( -0.230 0.230 0.000) 0.326 1.485 ( -1.787 1.787 0.000) 2.527 1.525 ( -0.682 0.682 0.000) 0.965 1.953 ( 0.129 -0.129 -0.000) 0.182 2.394 ( -4.188 4.188 0.000) 5.922 2.543 ( 1.023 -1.023 -0.000) 1.447 2.675 ( 2.514 -2.514 -0.000) 3.555 2.849 ( -6.250 6.250 0.000) 8.838 2.873 ( -0.978 0.978 0.000) 1.383 3.050 ( -0.135 0.135 0.000) 0.191 3.054 ( 0.241 -0.241 -0.000) 0.341 3.566 ( -0.568 0.568 0.000) 0.804 3.689 ( 3.466 -3.466 -0.000) 4.902 3.735 ( -1.753 1.753 0.000) 2.479 3.802 ( 1.319 -1.319 -0.000) 1.865 4.095 ( 1.496 -1.496 -0.000) 2.116 4.206 ( 1.844 -1.844 -0.000) 2.608 4.521 ( -0.866 0.866 0.000) 1.224 5.477 ( -0.365 0.365 0.000) 0.516 6.745 ( -2.584 2.584 0.000) 3.655 6.800 ( 0.038 -0.038 -0.000) 0.054 7.056 ( -0.616 0.616 0.000) 0.871 ======================= Grid point 186 (60/64) ======================= q-point: ( 0.49 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -0.000 0.665 -0.517) 0.842 0.848 ( -0.000 -2.602 -1.346) 2.930 1.039 ( 0.000 1.681 12.083) 12.200 1.490 ( 0.000 3.420 -0.158) 3.424 1.545 ( -0.000 -1.402 -0.836) 1.632 2.013 ( 0.000 0.661 5.171) 5.213 2.472 ( -0.000 1.776 -2.947) 3.441 2.494 ( 0.000 -0.247 1.120) 1.147 2.667 ( 0.000 -0.468 2.809) 2.848 2.820 ( -0.000 2.885 -5.689) 6.379 2.923 ( 0.000 6.138 -0.306) 6.145 2.989 ( -0.000 0.559 -2.826) 2.881 3.045 ( -0.000 -1.832 -1.140) 2.158 3.583 ( -0.000 -0.258 -1.865) 1.883 3.631 ( -0.000 -3.459 0.646) 3.518 3.794 ( 0.000 1.216 3.360) 3.574 3.811 ( 0.000 -1.026 1.686) 1.974 4.059 ( -0.000 -3.209 -4.426) 5.467 4.191 ( 0.000 -0.945 2.674) 2.836 4.521 ( -0.000 1.234 -0.724) 1.431 5.493 ( 0.000 0.457 1.074) 1.167 6.755 ( -0.000 1.769 -1.801) 2.524 6.772 ( -0.000 0.211 -2.328) 2.338 7.080 ( 0.000 0.853 1.651) 1.859 ======================= Grid point 192 (61/64) ======================= q-point: (-0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -0.000 0.000 -1.102) 1.102 0.790 ( -0.000 0.000 -1.102) 1.102 1.357 ( 0.000 -0.000 16.390) 16.390 1.480 ( -0.000 0.000 -3.912) 3.912 1.480 ( -0.000 0.000 -3.912) 3.912 2.179 ( 0.000 -0.000 7.067) 7.067 2.392 ( -0.000 0.000 -5.529) 5.529 2.392 ( -0.000 0.000 -5.529) 5.529 2.673 ( -0.000 0.000 -11.897) 11.897 2.805 ( 0.000 -0.000 3.431) 3.431 2.945 ( -0.000 0.000 -1.786) 1.786 2.945 ( -0.000 0.000 -1.786) 1.786 3.118 ( 0.000 -0.000 11.433) 11.433 3.535 ( -0.000 0.000 -2.803) 2.803 3.535 ( -0.000 0.000 -2.803) 2.803 3.850 ( -0.000 0.000 -11.519) 11.519 3.886 ( 0.000 -0.000 3.772) 3.772 3.886 ( 0.000 -0.000 3.772) 3.772 4.263 ( 0.000 -0.000 4.127) 4.127 4.540 ( 0.000 -0.000 1.565) 1.565 5.525 ( 0.000 -0.000 1.429) 1.429 6.717 ( -0.000 0.000 -3.235) 3.235 6.717 ( -0.000 0.000 -3.235) 3.235 7.136 ( 0.000 -0.000 2.716) 2.716 ======================= Grid point 226 (62/64) ======================= q-point: ( 0.42 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 0.000 1.860 0.000) 1.860 0.865 ( -0.000 -2.416 -0.000) 2.416 0.905 ( 0.000 1.694 0.000) 1.694 1.488 ( 0.000 4.200 0.000) 4.200 1.551 ( -0.000 -1.336 -0.000) 1.336 1.950 ( -0.000 -1.129 -0.000) 1.129 2.464 ( 0.000 3.404 0.000) 3.404 2.505 ( 0.000 2.006 0.000) 2.006 2.647 ( -0.000 -3.819 -0.000) 3.819 2.879 ( 0.000 2.827 0.000) 2.827 2.933 ( 0.000 7.311 0.000) 7.311 3.030 ( 0.000 0.162 0.000) 0.162 3.062 ( -0.000 -1.613 -0.000) 1.613 3.601 ( -0.000 -1.485 -0.000) 1.485 3.612 ( -0.000 -1.309 -0.000) 1.309 3.757 ( 0.000 1.660 0.000) 1.660 3.798 ( -0.000 -3.009 -0.000) 3.009 4.079 ( -0.000 -1.590 -0.000) 1.590 4.186 ( -0.000 -1.895 -0.000) 1.895 4.530 ( 0.000 1.021 0.000) 1.021 5.481 ( 0.000 0.496 0.000) 0.496 6.774 ( 0.000 2.140 0.000) 2.140 6.798 ( -0.000 -0.058 -0.000) 0.058 7.062 ( 0.000 0.893 0.000) 0.893 ======================= Grid point 232 (63/64) ======================= q-point: (-0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -0.000 0.000 -1.514) 1.514 0.818 ( -0.000 0.000 -1.514) 1.514 1.056 ( 0.000 -0.000 11.963) 11.963 1.529 ( -0.000 0.000 -1.011) 1.011 1.529 ( -0.000 0.000 -1.011) 1.011 2.021 ( 0.000 -0.000 7.320) 7.320 2.489 ( -0.000 0.000 -3.418) 3.418 2.489 ( -0.000 0.000 -3.418) 3.418 2.660 ( 0.000 -0.000 7.430) 7.430 2.854 ( -0.000 0.000 -5.801) 5.801 2.993 ( -0.000 0.000 -2.678) 2.678 2.993 ( -0.000 0.000 -2.678) 2.678 3.030 ( 0.000 -0.000 0.082) 0.082 3.578 ( -0.000 0.000 -1.115) 1.115 3.578 ( -0.000 0.000 -1.115) 1.115 3.809 ( 0.000 -0.000 3.145) 3.145 3.809 ( 0.000 -0.000 3.145) 3.145 4.025 ( -0.000 0.000 -5.087) 5.087 4.180 ( 0.000 -0.000 2.823) 2.823 4.535 ( -0.000 0.000 -0.457) 0.457 5.498 ( 0.000 -0.000 1.031) 1.031 6.774 ( -0.000 0.000 -2.153) 2.153 6.774 ( -0.000 0.000 -2.153) 2.153 7.090 ( 0.000 -0.000 1.678) 1.678 ======================= Grid point 273 (64/64) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.34e-04 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 0.000 0.000 -0.000) 0.000 0.837 ( 0.000 0.000 0.000) 0.000 0.922 ( -0.000 0.000 -0.000) 0.000 1.536 ( 0.000 0.000 -0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 -0.000) 0.000 2.524 ( 0.000 0.000 -0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 -0.000) 0.000 2.913 ( 0.000 0.000 -0.000) 0.000 3.028 ( 0.000 0.000 -0.000) 0.000 3.028 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 -0.000) 0.000 3.584 ( 0.000 0.000 -0.000) 0.000 3.584 ( 0.000 0.000 0.000) 0.000 3.776 ( 0.000 0.000 -0.000) 0.000 3.776 ( 0.000 0.000 0.000) 0.000 4.062 ( -0.000 0.000 -0.000) 0.000 4.164 ( 0.000 0.000 -0.000) 0.000 4.541 ( 0.000 0.000 0.000) 0.000 5.487 ( 0.000 0.000 -0.000) 0.000 6.797 ( 0.000 0.000 -0.000) 0.000 6.797 ( 0.000 0.000 0.000) 0.000 7.072 ( 0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/12096 10.0 66.065 66.065 86.178 0.000 -0.000 0.000 3/12096 20.0 15.303 15.303 33.352 -0.000 0.000 0.000 3/12096 30.0 6.530 6.530 17.615 -0.000 0.000 0.000 3/12096 40.0 3.797 3.797 11.361 -0.000 0.000 0.000 3/12096 50.0 2.624 2.624 8.354 -0.000 0.000 0.000 3/12096 60.0 2.003 2.003 6.639 -0.000 0.000 0.000 3/12096 70.0 1.625 1.625 5.534 -0.000 0.000 0.000 3/12096 80.0 1.372 1.372 4.761 -0.000 0.000 0.000 3/12096 90.0 1.190 1.190 4.186 -0.000 0.000 0.000 3/12096 100.0 1.053 1.053 3.741 -0.000 0.000 0.000 3/12096 110.0 0.945 0.945 3.384 -0.000 0.000 0.000 3/12096 120.0 0.859 0.859 3.092 -0.000 0.000 0.000 3/12096 130.0 0.787 0.787 2.848 -0.000 0.000 0.000 3/12096 140.0 0.727 0.727 2.640 -0.000 0.000 0.000 3/12096 150.0 0.676 0.676 2.462 -0.000 0.000 0.000 3/12096 160.0 0.632 0.632 2.306 -0.000 0.000 0.000 3/12096 170.0 0.593 0.593 2.169 -0.000 0.000 0.000 3/12096 180.0 0.559 0.559 2.048 -0.000 0.000 0.000 3/12096 190.0 0.529 0.529 1.940 -0.000 0.000 0.000 3/12096 200.0 0.502 0.502 1.843 -0.000 0.000 0.000 3/12096 210.0 0.478 0.478 1.755 -0.000 0.000 0.000 3/12096 220.0 0.456 0.456 1.676 -0.000 0.000 0.000 3/12096 230.0 0.436 0.436 1.603 -0.000 0.000 0.000 3/12096 240.0 0.417 0.417 1.536 -0.000 0.000 0.000 3/12096 250.0 0.400 0.400 1.475 -0.000 0.000 0.000 3/12096 260.0 0.385 0.385 1.419 -0.000 0.000 0.000 3/12096 270.0 0.371 0.371 1.366 -0.000 0.000 0.000 3/12096 280.0 0.357 0.357 1.318 -0.000 0.000 0.000 3/12096 290.0 0.345 0.345 1.273 -0.000 0.000 0.000 3/12096 300.0 0.333 0.333 1.230 -0.000 0.000 0.000 3/12096 310.0 0.323 0.323 1.191 -0.000 0.000 0.000 3/12096 320.0 0.313 0.313 1.154 -0.000 0.000 0.000 3/12096 330.0 0.303 0.303 1.119 -0.000 0.000 0.000 3/12096 340.0 0.294 0.294 1.086 -0.000 0.000 0.000 3/12096 350.0 0.286 0.286 1.056 -0.000 0.000 0.000 3/12096 360.0 0.278 0.278 1.027 -0.000 0.000 0.000 3/12096 370.0 0.270 0.270 0.999 -0.000 0.000 0.000 3/12096 380.0 0.263 0.263 0.973 -0.000 0.000 0.000 3/12096 390.0 0.257 0.257 0.948 -0.000 0.000 0.000 3/12096 400.0 0.250 0.250 0.925 -0.000 0.000 0.000 3/12096 410.0 0.244 0.244 0.902 -0.000 0.000 0.000 3/12096 420.0 0.238 0.238 0.881 -0.000 0.000 0.000 3/12096 430.0 0.233 0.233 0.860 -0.000 0.000 0.000 3/12096 440.0 0.228 0.228 0.841 -0.000 0.000 0.000 3/12096 450.0 0.223 0.223 0.823 -0.000 0.000 0.000 3/12096 460.0 0.218 0.218 0.805 -0.000 0.000 0.000 3/12096 470.0 0.213 0.213 0.788 -0.000 0.000 0.000 3/12096 480.0 0.209 0.209 0.771 -0.000 0.000 0.000 3/12096 490.0 0.205 0.205 0.756 -0.000 0.000 0.000 3/12096 500.0 0.200 0.200 0.741 -0.000 0.000 0.000 3/12096 510.0 0.197 0.197 0.726 -0.000 0.000 0.000 3/12096 520.0 0.193 0.193 0.713 -0.000 0.000 0.000 3/12096 530.0 0.189 0.189 0.699 -0.000 0.000 0.000 3/12096 540.0 0.186 0.186 0.686 -0.000 0.000 0.000 3/12096 550.0 0.182 0.182 0.674 -0.000 0.000 0.000 3/12096 560.0 0.179 0.179 0.662 -0.000 0.000 0.000 3/12096 570.0 0.176 0.176 0.650 -0.000 0.000 0.000 3/12096 580.0 0.173 0.173 0.639 -0.000 0.000 0.000 3/12096 590.0 0.170 0.170 0.629 -0.000 0.000 0.000 3/12096 600.0 0.167 0.167 0.618 -0.000 0.000 0.000 3/12096 610.0 0.165 0.165 0.608 -0.000 0.000 0.000 3/12096 620.0 0.162 0.162 0.598 -0.000 0.000 0.000 3/12096 630.0 0.159 0.159 0.589 -0.000 0.000 0.000 3/12096 640.0 0.157 0.157 0.580 -0.000 0.000 0.000 3/12096 650.0 0.154 0.154 0.571 -0.000 0.000 0.000 3/12096 660.0 0.152 0.152 0.562 -0.000 0.000 0.000 3/12096 670.0 0.150 0.150 0.554 -0.000 0.000 0.000 3/12096 680.0 0.148 0.148 0.546 -0.000 0.000 0.000 3/12096 690.0 0.146 0.146 0.538 -0.000 0.000 0.000 3/12096 700.0 0.144 0.144 0.530 -0.000 0.000 0.000 3/12096 710.0 0.142 0.142 0.523 -0.000 0.000 0.000 3/12096 720.0 0.140 0.140 0.516 -0.000 0.000 0.000 3/12096 730.0 0.138 0.138 0.509 -0.000 0.000 0.000 3/12096 740.0 0.136 0.136 0.502 -0.000 0.000 0.000 3/12096 750.0 0.134 0.134 0.495 -0.000 0.000 0.000 3/12096 760.0 0.132 0.132 0.489 -0.000 0.000 0.000 3/12096 770.0 0.131 0.131 0.482 -0.000 0.000 0.000 3/12096 780.0 0.129 0.129 0.476 -0.000 0.000 0.000 3/12096 790.0 0.127 0.127 0.470 -0.000 0.000 0.000 3/12096 800.0 0.126 0.126 0.464 -0.000 0.000 0.000 3/12096 810.0 0.124 0.124 0.459 -0.000 0.000 0.000 3/12096 820.0 0.123 0.123 0.453 -0.000 0.000 0.000 3/12096 830.0 0.121 0.121 0.448 -0.000 0.000 0.000 3/12096 840.0 0.120 0.120 0.442 -0.000 0.000 0.000 3/12096 850.0 0.118 0.118 0.437 -0.000 0.000 0.000 3/12096 860.0 0.117 0.117 0.432 -0.000 0.000 0.000 3/12096 870.0 0.116 0.116 0.427 -0.000 0.000 0.000 3/12096 880.0 0.114 0.114 0.422 -0.000 0.000 0.000 3/12096 890.0 0.113 0.113 0.418 -0.000 0.000 0.000 3/12096 900.0 0.112 0.112 0.413 -0.000 0.000 0.000 3/12096 910.0 0.111 0.111 0.409 -0.000 0.000 0.000 3/12096 920.0 0.109 0.109 0.404 -0.000 0.000 0.000 3/12096 930.0 0.108 0.108 0.400 -0.000 0.000 0.000 3/12096 940.0 0.107 0.107 0.396 -0.000 0.000 0.000 3/12096 950.0 0.106 0.106 0.391 -0.000 0.000 0.000 3/12096 960.0 0.105 0.105 0.387 -0.000 0.000 0.000 3/12096 970.0 0.104 0.104 0.383 -0.000 0.000 0.000 3/12096 980.0 0.103 0.103 0.380 -0.000 0.000 0.000 3/12096 990.0 0.102 0.102 0.376 -0.000 0.000 0.000 3/12096 1000.0 0.101 0.101 0.372 -0.000 0.000 0.000 3/12096 Thermal conductivity related properties were written into "kappa-m1684.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:23:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|