----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:10:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] 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: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.883634195000000 2.883634195000000 5.856508795000000 b 2.883634195000000 -2.883634195000000 5.856508795000000 c 2.883634195000000 2.883634195000000 -5.856508795000000 Atomic positions (fractional): *1 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 *2 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 3 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 *4 Se 0.33207343863756 0.89414025530256 0.00000000000000 78.960 5 Se 0.66792656136244 0.66792656136244 0.56206681666501 78.960 6 Se 0.89414025530256 0.33207343863756 0.00000000000000 78.960 7 Se 0.10585974469744 0.10585974469744 0.43793318333499 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.767268390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.767268390000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.713017590000000 Atomic positions (fractional): *1 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 2 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 1 *3 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 2 4 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 3 5 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 2 6 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 3 *7 Se 0.78103340833250 0.21896659166750 0.11310684697006 78.960 > 4 8 Se 0.28103340833250 0.28103340833250 0.38689315302994 78.960 > 5 9 Se 0.21896659166750 0.78103340833250 0.11310684697006 78.960 > 6 10 Se 0.71896659166750 0.71896659166750 0.38689315302994 78.960 > 7 11 Se 0.28103340833250 0.71896659166750 0.61310684697006 78.960 > 4 12 Se 0.78103340833250 0.78103340833250 0.88689315302994 78.960 > 5 13 Se 0.71896659166750 0.28103340833250 0.61310684697006 78.960 > 6 14 Se 0.21896659166750 0.21896659166750 0.88689315302994 78.960 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.301805170000002 0.000000000000000 0.000000000000000 b 0.000000000000000 17.301805170000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.713017590000000 Atomic positions (fractional): *1 Cd 0.16666666666667 0.16666666666667 0.00000000000000 112.411 > 1 2 Cd 0.50000000000000 0.16666666666667 0.00000000000000 112.411 > 1 3 Cd 0.83333333333333 0.16666666666667 0.00000000000000 112.411 > 1 4 Cd 0.16666666666667 0.50000000000000 0.00000000000000 112.411 > 1 5 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 6 Cd 0.83333333333333 0.50000000000000 0.00000000000000 112.411 > 1 7 Cd 0.16666666666667 0.83333333333333 0.00000000000000 112.411 > 1 8 Cd 0.50000000000000 0.83333333333333 0.00000000000000 112.411 > 1 9 Cd 0.83333333333333 0.83333333333333 0.00000000000000 112.411 > 1 10 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 1 11 Cd 0.33333333333333 0.00000000000000 0.50000000000000 112.411 > 1 12 Cd 0.66666666666667 0.00000000000000 0.50000000000000 112.411 > 1 13 Cd 0.00000000000000 0.33333333333333 0.50000000000000 112.411 > 1 14 Cd 0.33333333333333 0.33333333333333 0.50000000000000 112.411 > 1 15 Cd 0.66666666666667 0.33333333333333 0.50000000000000 112.411 > 1 16 Cd 0.00000000000000 0.66666666666667 0.50000000000000 112.411 > 1 17 Cd 0.33333333333333 0.66666666666667 0.50000000000000 112.411 > 1 18 Cd 0.66666666666667 0.66666666666667 0.50000000000000 112.411 > 1 *19 In 0.16666666666667 0.00000000000000 0.25000000000000 114.818 > 2 20 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 2 21 In 0.83333333333333 0.00000000000000 0.25000000000000 114.818 > 2 22 In 0.16666666666667 0.33333333333333 0.25000000000000 114.818 > 2 23 In 0.50000000000000 0.33333333333333 0.25000000000000 114.818 > 2 24 In 0.83333333333333 0.33333333333333 0.25000000000000 114.818 > 2 25 In 0.16666666666667 0.66666666666667 0.25000000000000 114.818 > 2 26 In 0.50000000000000 0.66666666666667 0.25000000000000 114.818 > 2 27 In 0.83333333333333 0.66666666666667 0.25000000000000 114.818 > 2 28 In 0.00000000000000 0.16666666666667 0.25000000000000 114.818 > 3 29 In 0.33333333333333 0.16666666666667 0.25000000000000 114.818 > 3 30 In 0.66666666666667 0.16666666666667 0.25000000000000 114.818 > 3 31 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 3 32 In 0.33333333333333 0.50000000000000 0.25000000000000 114.818 > 3 33 In 0.66666666666667 0.50000000000000 0.25000000000000 114.818 > 3 34 In 0.00000000000000 0.83333333333333 0.25000000000000 114.818 > 3 35 In 0.33333333333333 0.83333333333333 0.25000000000000 114.818 > 3 36 In 0.66666666666667 0.83333333333333 0.25000000000000 114.818 > 3 37 In 0.00000000000000 0.16666666666667 0.75000000000000 114.818 > 2 38 In 0.33333333333333 0.16666666666667 0.75000000000000 114.818 > 2 39 In 0.66666666666667 0.16666666666667 0.75000000000000 114.818 > 2 40 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 2 41 In 0.33333333333333 0.50000000000000 0.75000000000000 114.818 > 2 42 In 0.66666666666667 0.50000000000000 0.75000000000000 114.818 > 2 43 In 0.00000000000000 0.83333333333333 0.75000000000000 114.818 > 2 44 In 0.33333333333333 0.83333333333333 0.75000000000000 114.818 > 2 45 In 0.66666666666667 0.83333333333333 0.75000000000000 114.818 > 2 46 In 0.16666666666667 0.00000000000000 0.75000000000000 114.818 > 3 47 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 3 48 In 0.83333333333333 0.00000000000000 0.75000000000000 114.818 > 3 49 In 0.16666666666667 0.33333333333333 0.75000000000000 114.818 > 3 50 In 0.50000000000000 0.33333333333333 0.75000000000000 114.818 > 3 51 In 0.83333333333333 0.33333333333333 0.75000000000000 114.818 > 3 52 In 0.16666666666667 0.66666666666667 0.75000000000000 114.818 > 3 53 In 0.50000000000000 0.66666666666667 0.75000000000000 114.818 > 3 54 In 0.83333333333333 0.66666666666667 0.75000000000000 114.818 > 3 *55 Se 0.26034446944417 0.07298886388917 0.11310684697006 78.960 > 4 56 Se 0.59367780277750 0.07298886388917 0.11310684697006 78.960 > 4 57 Se 0.92701113611083 0.07298886388917 0.11310684697006 78.960 > 4 58 Se 0.26034446944417 0.40632219722250 0.11310684697006 78.960 > 4 59 Se 0.59367780277750 0.40632219722250 0.11310684697006 78.960 > 4 60 Se 0.92701113611083 0.40632219722250 0.11310684697006 78.960 > 4 61 Se 0.26034446944417 0.73965553055583 0.11310684697006 78.960 > 4 62 Se 0.59367780277750 0.73965553055583 0.11310684697006 78.960 > 4 63 Se 0.92701113611083 0.73965553055583 0.11310684697006 78.960 > 4 64 Se 0.09367780277750 0.09367780277750 0.38689315302994 78.960 > 5 65 Se 0.42701113611083 0.09367780277750 0.38689315302994 78.960 > 5 66 Se 0.76034446944417 0.09367780277750 0.38689315302994 78.960 > 5 67 Se 0.09367780277750 0.42701113611083 0.38689315302994 78.960 > 5 68 Se 0.42701113611083 0.42701113611083 0.38689315302994 78.960 > 5 69 Se 0.76034446944417 0.42701113611083 0.38689315302994 78.960 > 5 70 Se 0.09367780277750 0.76034446944417 0.38689315302994 78.960 > 5 71 Se 0.42701113611083 0.76034446944417 0.38689315302994 78.960 > 5 72 Se 0.76034446944417 0.76034446944417 0.38689315302994 78.960 > 5 73 Se 0.07298886388917 0.26034446944417 0.11310684697006 78.960 > 6 74 Se 0.40632219722250 0.26034446944417 0.11310684697006 78.960 > 6 75 Se 0.73965553055583 0.26034446944417 0.11310684697006 78.960 > 6 76 Se 0.07298886388917 0.59367780277750 0.11310684697006 78.960 > 6 77 Se 0.40632219722250 0.59367780277750 0.11310684697006 78.960 > 6 78 Se 0.73965553055583 0.59367780277750 0.11310684697006 78.960 > 6 79 Se 0.07298886388917 0.92701113611083 0.11310684697006 78.960 > 6 80 Se 0.40632219722250 0.92701113611083 0.11310684697006 78.960 > 6 81 Se 0.73965553055583 0.92701113611083 0.11310684697006 78.960 > 6 82 Se 0.23965553055583 0.23965553055583 0.38689315302994 78.960 > 7 83 Se 0.57298886388917 0.23965553055583 0.38689315302994 78.960 > 7 84 Se 0.90632219722250 0.23965553055583 0.38689315302994 78.960 > 7 85 Se 0.23965553055583 0.57298886388917 0.38689315302994 78.960 > 7 86 Se 0.57298886388917 0.57298886388917 0.38689315302994 78.960 > 7 87 Se 0.90632219722250 0.57298886388917 0.38689315302994 78.960 > 7 88 Se 0.23965553055583 0.90632219722250 0.38689315302994 78.960 > 7 89 Se 0.57298886388917 0.90632219722250 0.38689315302994 78.960 > 7 90 Se 0.90632219722250 0.90632219722250 0.38689315302994 78.960 > 7 91 Se 0.09367780277750 0.23965553055583 0.61310684697006 78.960 > 4 92 Se 0.42701113611083 0.23965553055583 0.61310684697006 78.960 > 4 93 Se 0.76034446944417 0.23965553055583 0.61310684697006 78.960 > 4 94 Se 0.09367780277750 0.57298886388917 0.61310684697006 78.960 > 4 95 Se 0.42701113611083 0.57298886388917 0.61310684697006 78.960 > 4 96 Se 0.76034446944417 0.57298886388917 0.61310684697006 78.960 > 4 97 Se 0.09367780277750 0.90632219722250 0.61310684697006 78.960 > 4 98 Se 0.42701113611083 0.90632219722250 0.61310684697006 78.960 > 4 99 Se 0.76034446944417 0.90632219722250 0.61310684697006 78.960 > 4 100 Se 0.26034446944417 0.26034446944417 0.88689315302994 78.960 > 5 101 Se 0.59367780277750 0.26034446944417 0.88689315302994 78.960 > 5 102 Se 0.92701113611083 0.26034446944417 0.88689315302994 78.960 > 5 103 Se 0.26034446944417 0.59367780277750 0.88689315302994 78.960 > 5 104 Se 0.59367780277750 0.59367780277750 0.88689315302994 78.960 > 5 105 Se 0.92701113611083 0.59367780277750 0.88689315302994 78.960 > 5 106 Se 0.26034446944417 0.92701113611083 0.88689315302994 78.960 > 5 107 Se 0.59367780277750 0.92701113611083 0.88689315302994 78.960 > 5 108 Se 0.92701113611083 0.92701113611083 0.88689315302994 78.960 > 5 109 Se 0.23965553055583 0.09367780277750 0.61310684697006 78.960 > 6 110 Se 0.57298886388917 0.09367780277750 0.61310684697006 78.960 > 6 111 Se 0.90632219722250 0.09367780277750 0.61310684697006 78.960 > 6 112 Se 0.23965553055583 0.42701113611083 0.61310684697006 78.960 > 6 113 Se 0.57298886388917 0.42701113611083 0.61310684697006 78.960 > 6 114 Se 0.90632219722250 0.42701113611083 0.61310684697006 78.960 > 6 115 Se 0.23965553055583 0.76034446944417 0.61310684697006 78.960 > 6 116 Se 0.57298886388917 0.76034446944417 0.61310684697006 78.960 > 6 117 Se 0.90632219722250 0.76034446944417 0.61310684697006 78.960 > 6 118 Se 0.07298886388917 0.07298886388917 0.88689315302994 78.960 > 7 119 Se 0.40632219722250 0.07298886388917 0.88689315302994 78.960 > 7 120 Se 0.73965553055583 0.07298886388917 0.88689315302994 78.960 > 7 121 Se 0.07298886388917 0.40632219722250 0.88689315302994 78.960 > 7 122 Se 0.40632219722250 0.40632219722250 0.88689315302994 78.960 > 7 123 Se 0.73965553055583 0.40632219722250 0.88689315302994 78.960 > 7 124 Se 0.07298886388917 0.73965553055583 0.88689315302994 78.960 > 7 125 Se 0.40632219722250 0.73965553055583 0.88689315302994 78.960 > 7 126 Se 0.73965553055583 0.73965553055583 0.88689315302994 78.960 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.7348813 0.0000000 0.0000000 0.0000000 10.7348813 0.0000000 0.0000000 0.0000000 8.5707761 -------------------------- Born effective charges -------------------------- 1 Cd 2.1190841 0.0000000 0.0000000 0.0000000 2.1190841 0.0000000 0.0000000 0.0000000 2.4299990 2 In 2.9517452 -0.5339674 0.0000000 0.5339674 2.9517452 0.0000000 0.0000000 0.0000000 2.5366732 3 In 2.9517452 0.5339674 0.0000000 -0.5339674 2.9517452 0.0000000 0.0000000 0.0000000 2.5366732 4 Se -2.0056436 -0.7260024 -0.3409772 -0.7260024 -2.0056436 0.3409772 -0.2944652 0.2944652 -1.8758364 5 Se -2.0056436 0.7260024 0.3409772 0.7260024 -2.0056436 0.3409772 0.2944652 0.2944652 -1.8758364 6 Se -2.0056436 -0.7260024 0.3409772 -0.7260024 -2.0056436 -0.3409772 0.2944652 -0.2944652 -1.8758364 7 Se -2.0056436 0.7260024 -0.3409772 0.7260024 -2.0056436 -0.3409772 -0.2944652 -0.2944652 -1.8758364 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 563 Number of blocks in projector: 563 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 142 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 118 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 85 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (563, 553), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (85, 82), data: True |-- (118, 116), data: True |-- (142, 139), data: True |-- (216, 214), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.543 Solver_block: 160 / 160 - Time: 0.360 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.923 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 563 Number of blocks in projector: 563 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 142 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 118 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 85 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (563, 553), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (85, 82), data: True |-- (118, 116), data: True |-- (142, 139), data: True |-- (216, 214), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:10:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:10:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] 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 -2.883634195000000 2.883634195000000 5.856508795000000 b 2.883634195000000 -2.883634195000000 5.856508795000000 c 2.883634195000000 2.883634195000000 -5.856508795000000 Atomic positions (fractional): 1 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 2 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 3 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 4 Se 0.33207343863756 0.89414025530256 0.00000000000000 78.960 5 Se 0.66792656136244 0.66792656136244 0.56206681666501 78.960 6 Se 0.89414025530256 0.33207343863756 0.00000000000000 78.960 7 Se 0.10585974469744 0.10585974469744 0.43793318333499 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.301805170000002 0.000000000000000 0.000000000000000 b 0.000000000000000 17.301805170000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.713017590000000 Atomic positions (fractional): 1 Cd 0.16666666666667 0.16666666666667 0.00000000000000 112.411 > 1 2 Cd 0.50000000000000 0.16666666666667 0.00000000000000 112.411 > 1 3 Cd 0.83333333333333 0.16666666666667 0.00000000000000 112.411 > 1 4 Cd 0.16666666666667 0.50000000000000 0.00000000000000 112.411 > 1 5 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 6 Cd 0.83333333333333 0.50000000000000 0.00000000000000 112.411 > 1 7 Cd 0.16666666666667 0.83333333333333 0.00000000000000 112.411 > 1 8 Cd 0.50000000000000 0.83333333333333 0.00000000000000 112.411 > 1 9 Cd 0.83333333333333 0.83333333333333 0.00000000000000 112.411 > 1 10 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 1 11 Cd 0.33333333333333 0.00000000000000 0.50000000000000 112.411 > 1 12 Cd 0.66666666666667 0.00000000000000 0.50000000000000 112.411 > 1 13 Cd 0.00000000000000 0.33333333333333 0.50000000000000 112.411 > 1 14 Cd 0.33333333333333 0.33333333333333 0.50000000000000 112.411 > 1 15 Cd 0.66666666666667 0.33333333333333 0.50000000000000 112.411 > 1 16 Cd 0.00000000000000 0.66666666666667 0.50000000000000 112.411 > 1 17 Cd 0.33333333333333 0.66666666666667 0.50000000000000 112.411 > 1 18 Cd 0.66666666666667 0.66666666666667 0.50000000000000 112.411 > 1 19 In 0.16666666666667 0.00000000000000 0.25000000000000 114.818 > 19 20 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 19 21 In 0.83333333333333 0.00000000000000 0.25000000000000 114.818 > 19 22 In 0.16666666666667 0.33333333333333 0.25000000000000 114.818 > 19 23 In 0.50000000000000 0.33333333333333 0.25000000000000 114.818 > 19 24 In 0.83333333333333 0.33333333333333 0.25000000000000 114.818 > 19 25 In 0.16666666666667 0.66666666666667 0.25000000000000 114.818 > 19 26 In 0.50000000000000 0.66666666666667 0.25000000000000 114.818 > 19 27 In 0.83333333333333 0.66666666666667 0.25000000000000 114.818 > 19 28 In 0.00000000000000 0.16666666666667 0.25000000000000 114.818 > 28 29 In 0.33333333333333 0.16666666666667 0.25000000000000 114.818 > 28 30 In 0.66666666666667 0.16666666666667 0.25000000000000 114.818 > 28 31 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 28 32 In 0.33333333333333 0.50000000000000 0.25000000000000 114.818 > 28 33 In 0.66666666666667 0.50000000000000 0.25000000000000 114.818 > 28 34 In 0.00000000000000 0.83333333333333 0.25000000000000 114.818 > 28 35 In 0.33333333333333 0.83333333333333 0.25000000000000 114.818 > 28 36 In 0.66666666666667 0.83333333333333 0.25000000000000 114.818 > 28 37 In 0.00000000000000 0.16666666666667 0.75000000000000 114.818 > 19 38 In 0.33333333333333 0.16666666666667 0.75000000000000 114.818 > 19 39 In 0.66666666666667 0.16666666666667 0.75000000000000 114.818 > 19 40 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 19 41 In 0.33333333333333 0.50000000000000 0.75000000000000 114.818 > 19 42 In 0.66666666666667 0.50000000000000 0.75000000000000 114.818 > 19 43 In 0.00000000000000 0.83333333333333 0.75000000000000 114.818 > 19 44 In 0.33333333333333 0.83333333333333 0.75000000000000 114.818 > 19 45 In 0.66666666666667 0.83333333333333 0.75000000000000 114.818 > 19 46 In 0.16666666666667 0.00000000000000 0.75000000000000 114.818 > 28 47 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 28 48 In 0.83333333333333 0.00000000000000 0.75000000000000 114.818 > 28 49 In 0.16666666666667 0.33333333333333 0.75000000000000 114.818 > 28 50 In 0.50000000000000 0.33333333333333 0.75000000000000 114.818 > 28 51 In 0.83333333333333 0.33333333333333 0.75000000000000 114.818 > 28 52 In 0.16666666666667 0.66666666666667 0.75000000000000 114.818 > 28 53 In 0.50000000000000 0.66666666666667 0.75000000000000 114.818 > 28 54 In 0.83333333333333 0.66666666666667 0.75000000000000 114.818 > 28 55 Se 0.26034446944417 0.07298886388917 0.11310684697006 78.960 > 55 56 Se 0.59367780277750 0.07298886388917 0.11310684697006 78.960 > 55 57 Se 0.92701113611083 0.07298886388917 0.11310684697006 78.960 > 55 58 Se 0.26034446944417 0.40632219722250 0.11310684697006 78.960 > 55 59 Se 0.59367780277750 0.40632219722250 0.11310684697006 78.960 > 55 60 Se 0.92701113611083 0.40632219722250 0.11310684697006 78.960 > 55 61 Se 0.26034446944417 0.73965553055583 0.11310684697006 78.960 > 55 62 Se 0.59367780277750 0.73965553055583 0.11310684697006 78.960 > 55 63 Se 0.92701113611083 0.73965553055583 0.11310684697006 78.960 > 55 64 Se 0.09367780277750 0.09367780277750 0.38689315302994 78.960 > 64 65 Se 0.42701113611083 0.09367780277750 0.38689315302994 78.960 > 64 66 Se 0.76034446944417 0.09367780277750 0.38689315302994 78.960 > 64 67 Se 0.09367780277750 0.42701113611083 0.38689315302994 78.960 > 64 68 Se 0.42701113611083 0.42701113611083 0.38689315302994 78.960 > 64 69 Se 0.76034446944417 0.42701113611083 0.38689315302994 78.960 > 64 70 Se 0.09367780277750 0.76034446944417 0.38689315302994 78.960 > 64 71 Se 0.42701113611083 0.76034446944417 0.38689315302994 78.960 > 64 72 Se 0.76034446944417 0.76034446944417 0.38689315302994 78.960 > 64 73 Se 0.07298886388917 0.26034446944417 0.11310684697006 78.960 > 73 74 Se 0.40632219722250 0.26034446944417 0.11310684697006 78.960 > 73 75 Se 0.73965553055583 0.26034446944417 0.11310684697006 78.960 > 73 76 Se 0.07298886388917 0.59367780277750 0.11310684697006 78.960 > 73 77 Se 0.40632219722250 0.59367780277750 0.11310684697006 78.960 > 73 78 Se 0.73965553055583 0.59367780277750 0.11310684697006 78.960 > 73 79 Se 0.07298886388917 0.92701113611083 0.11310684697006 78.960 > 73 80 Se 0.40632219722250 0.92701113611083 0.11310684697006 78.960 > 73 81 Se 0.73965553055583 0.92701113611083 0.11310684697006 78.960 > 73 82 Se 0.23965553055583 0.23965553055583 0.38689315302994 78.960 > 82 83 Se 0.57298886388917 0.23965553055583 0.38689315302994 78.960 > 82 84 Se 0.90632219722250 0.23965553055583 0.38689315302994 78.960 > 82 85 Se 0.23965553055583 0.57298886388917 0.38689315302994 78.960 > 82 86 Se 0.57298886388917 0.57298886388917 0.38689315302994 78.960 > 82 87 Se 0.90632219722250 0.57298886388917 0.38689315302994 78.960 > 82 88 Se 0.23965553055583 0.90632219722250 0.38689315302994 78.960 > 82 89 Se 0.57298886388917 0.90632219722250 0.38689315302994 78.960 > 82 90 Se 0.90632219722250 0.90632219722250 0.38689315302994 78.960 > 82 91 Se 0.09367780277750 0.23965553055583 0.61310684697006 78.960 > 55 92 Se 0.42701113611083 0.23965553055583 0.61310684697006 78.960 > 55 93 Se 0.76034446944417 0.23965553055583 0.61310684697006 78.960 > 55 94 Se 0.09367780277750 0.57298886388917 0.61310684697006 78.960 > 55 95 Se 0.42701113611083 0.57298886388917 0.61310684697006 78.960 > 55 96 Se 0.76034446944417 0.57298886388917 0.61310684697006 78.960 > 55 97 Se 0.09367780277750 0.90632219722250 0.61310684697006 78.960 > 55 98 Se 0.42701113611083 0.90632219722250 0.61310684697006 78.960 > 55 99 Se 0.76034446944417 0.90632219722250 0.61310684697006 78.960 > 55 100 Se 0.26034446944417 0.26034446944417 0.88689315302994 78.960 > 64 101 Se 0.59367780277750 0.26034446944417 0.88689315302994 78.960 > 64 102 Se 0.92701113611083 0.26034446944417 0.88689315302994 78.960 > 64 103 Se 0.26034446944417 0.59367780277750 0.88689315302994 78.960 > 64 104 Se 0.59367780277750 0.59367780277750 0.88689315302994 78.960 > 64 105 Se 0.92701113611083 0.59367780277750 0.88689315302994 78.960 > 64 106 Se 0.26034446944417 0.92701113611083 0.88689315302994 78.960 > 64 107 Se 0.59367780277750 0.92701113611083 0.88689315302994 78.960 > 64 108 Se 0.92701113611083 0.92701113611083 0.88689315302994 78.960 > 64 109 Se 0.23965553055583 0.09367780277750 0.61310684697006 78.960 > 73 110 Se 0.57298886388917 0.09367780277750 0.61310684697006 78.960 > 73 111 Se 0.90632219722250 0.09367780277750 0.61310684697006 78.960 > 73 112 Se 0.23965553055583 0.42701113611083 0.61310684697006 78.960 > 73 113 Se 0.57298886388917 0.42701113611083 0.61310684697006 78.960 > 73 114 Se 0.90632219722250 0.42701113611083 0.61310684697006 78.960 > 73 115 Se 0.23965553055583 0.76034446944417 0.61310684697006 78.960 > 73 116 Se 0.57298886388917 0.76034446944417 0.61310684697006 78.960 > 73 117 Se 0.90632219722250 0.76034446944417 0.61310684697006 78.960 > 73 118 Se 0.07298886388917 0.07298886388917 0.88689315302994 78.960 > 82 119 Se 0.40632219722250 0.07298886388917 0.88689315302994 78.960 > 82 120 Se 0.73965553055583 0.07298886388917 0.88689315302994 78.960 > 82 121 Se 0.07298886388917 0.40632219722250 0.88689315302994 78.960 > 82 122 Se 0.40632219722250 0.40632219722250 0.88689315302994 78.960 > 82 123 Se 0.73965553055583 0.40632219722250 0.88689315302994 78.960 > 82 124 Se 0.07298886388917 0.73965553055583 0.88689315302994 78.960 > 82 125 Se 0.40632219722250 0.73965553055583 0.88689315302994 78.960 > 82 126 Se 0.73965553055583 0.73965553055583 0.88689315302994 78.960 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.7348813 0.0000000 0.0000000 0.0000000 10.7348813 0.0000000 0.0000000 0.0000000 8.5707761 -------------------------- Born effective charges -------------------------- 1 Cd 2.1190841 0.0000000 0.0000000 0.0000000 2.1190841 0.0000000 0.0000000 0.0000000 2.4299990 2 In 2.9517452 -0.5339674 0.0000000 0.5339674 2.9517452 0.0000000 0.0000000 0.0000000 2.5366732 3 In 2.9517452 0.5339674 0.0000000 -0.5339674 2.9517452 0.0000000 0.0000000 0.0000000 2.5366732 4 Se -2.0056436 -0.7260024 -0.3409772 -0.7260024 -2.0056436 0.3409772 -0.2944652 0.2944652 -1.8758364 5 Se -2.0056436 0.7260024 0.3409772 0.7260024 -2.0056436 0.3409772 0.2944652 0.2944652 -1.8758364 6 Se -2.0056436 -0.7260024 0.3409772 -0.7260024 -2.0056436 -0.3409772 0.2944652 -0.2944652 -1.8758364 7 Se -2.0056436 0.7260024 -0.3409772 0.7260024 -2.0056436 -0.3409772 -0.2944652 -0.2944652 -1.8758364 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, 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[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yxz) -0.00000000 (yxz) -0.00000000 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) 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 18:10:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:10:53]------------------------- 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): [3 3 1] 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 -2.883634195000000 2.883634195000000 5.856508795000000 b 2.883634195000000 -2.883634195000000 5.856508795000000 c 2.883634195000000 2.883634195000000 -5.856508795000000 Atomic positions (fractional): 1 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 2 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 3 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 4 Se 0.33207343863756 0.89414025530256 0.00000000000000 78.960 5 Se 0.66792656136244 0.66792656136244 0.56206681666501 78.960 6 Se 0.89414025530256 0.33207343863756 0.00000000000000 78.960 7 Se 0.10585974469744 0.10585974469744 0.43793318333499 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.301805170000002 0.000000000000000 0.000000000000000 b 0.000000000000000 17.301805170000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.713017590000000 Atomic positions (fractional): 1 Cd 0.16666666666667 0.16666666666667 0.00000000000000 112.411 > 1 2 Cd 0.50000000000000 0.16666666666667 0.00000000000000 112.411 > 1 3 Cd 0.83333333333333 0.16666666666667 0.00000000000000 112.411 > 1 4 Cd 0.16666666666667 0.50000000000000 0.00000000000000 112.411 > 1 5 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 6 Cd 0.83333333333333 0.50000000000000 0.00000000000000 112.411 > 1 7 Cd 0.16666666666667 0.83333333333333 0.00000000000000 112.411 > 1 8 Cd 0.50000000000000 0.83333333333333 0.00000000000000 112.411 > 1 9 Cd 0.83333333333333 0.83333333333333 0.00000000000000 112.411 > 1 10 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 1 11 Cd 0.33333333333333 0.00000000000000 0.50000000000000 112.411 > 1 12 Cd 0.66666666666667 0.00000000000000 0.50000000000000 112.411 > 1 13 Cd 0.00000000000000 0.33333333333333 0.50000000000000 112.411 > 1 14 Cd 0.33333333333333 0.33333333333333 0.50000000000000 112.411 > 1 15 Cd 0.66666666666667 0.33333333333333 0.50000000000000 112.411 > 1 16 Cd 0.00000000000000 0.66666666666667 0.50000000000000 112.411 > 1 17 Cd 0.33333333333333 0.66666666666667 0.50000000000000 112.411 > 1 18 Cd 0.66666666666667 0.66666666666667 0.50000000000000 112.411 > 1 19 In 0.16666666666667 0.00000000000000 0.25000000000000 114.818 > 19 20 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 19 21 In 0.83333333333333 0.00000000000000 0.25000000000000 114.818 > 19 22 In 0.16666666666667 0.33333333333333 0.25000000000000 114.818 > 19 23 In 0.50000000000000 0.33333333333333 0.25000000000000 114.818 > 19 24 In 0.83333333333333 0.33333333333333 0.25000000000000 114.818 > 19 25 In 0.16666666666667 0.66666666666667 0.25000000000000 114.818 > 19 26 In 0.50000000000000 0.66666666666667 0.25000000000000 114.818 > 19 27 In 0.83333333333333 0.66666666666667 0.25000000000000 114.818 > 19 28 In 0.00000000000000 0.16666666666667 0.25000000000000 114.818 > 28 29 In 0.33333333333333 0.16666666666667 0.25000000000000 114.818 > 28 30 In 0.66666666666667 0.16666666666667 0.25000000000000 114.818 > 28 31 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 28 32 In 0.33333333333333 0.50000000000000 0.25000000000000 114.818 > 28 33 In 0.66666666666667 0.50000000000000 0.25000000000000 114.818 > 28 34 In 0.00000000000000 0.83333333333333 0.25000000000000 114.818 > 28 35 In 0.33333333333333 0.83333333333333 0.25000000000000 114.818 > 28 36 In 0.66666666666667 0.83333333333333 0.25000000000000 114.818 > 28 37 In 0.00000000000000 0.16666666666667 0.75000000000000 114.818 > 19 38 In 0.33333333333333 0.16666666666667 0.75000000000000 114.818 > 19 39 In 0.66666666666667 0.16666666666667 0.75000000000000 114.818 > 19 40 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 19 41 In 0.33333333333333 0.50000000000000 0.75000000000000 114.818 > 19 42 In 0.66666666666667 0.50000000000000 0.75000000000000 114.818 > 19 43 In 0.00000000000000 0.83333333333333 0.75000000000000 114.818 > 19 44 In 0.33333333333333 0.83333333333333 0.75000000000000 114.818 > 19 45 In 0.66666666666667 0.83333333333333 0.75000000000000 114.818 > 19 46 In 0.16666666666667 0.00000000000000 0.75000000000000 114.818 > 28 47 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 28 48 In 0.83333333333333 0.00000000000000 0.75000000000000 114.818 > 28 49 In 0.16666666666667 0.33333333333333 0.75000000000000 114.818 > 28 50 In 0.50000000000000 0.33333333333333 0.75000000000000 114.818 > 28 51 In 0.83333333333333 0.33333333333333 0.75000000000000 114.818 > 28 52 In 0.16666666666667 0.66666666666667 0.75000000000000 114.818 > 28 53 In 0.50000000000000 0.66666666666667 0.75000000000000 114.818 > 28 54 In 0.83333333333333 0.66666666666667 0.75000000000000 114.818 > 28 55 Se 0.26034446944417 0.07298886388917 0.11310684697006 78.960 > 55 56 Se 0.59367780277750 0.07298886388917 0.11310684697006 78.960 > 55 57 Se 0.92701113611083 0.07298886388917 0.11310684697006 78.960 > 55 58 Se 0.26034446944417 0.40632219722250 0.11310684697006 78.960 > 55 59 Se 0.59367780277750 0.40632219722250 0.11310684697006 78.960 > 55 60 Se 0.92701113611083 0.40632219722250 0.11310684697006 78.960 > 55 61 Se 0.26034446944417 0.73965553055583 0.11310684697006 78.960 > 55 62 Se 0.59367780277750 0.73965553055583 0.11310684697006 78.960 > 55 63 Se 0.92701113611083 0.73965553055583 0.11310684697006 78.960 > 55 64 Se 0.09367780277750 0.09367780277750 0.38689315302994 78.960 > 64 65 Se 0.42701113611083 0.09367780277750 0.38689315302994 78.960 > 64 66 Se 0.76034446944417 0.09367780277750 0.38689315302994 78.960 > 64 67 Se 0.09367780277750 0.42701113611083 0.38689315302994 78.960 > 64 68 Se 0.42701113611083 0.42701113611083 0.38689315302994 78.960 > 64 69 Se 0.76034446944417 0.42701113611083 0.38689315302994 78.960 > 64 70 Se 0.09367780277750 0.76034446944417 0.38689315302994 78.960 > 64 71 Se 0.42701113611083 0.76034446944417 0.38689315302994 78.960 > 64 72 Se 0.76034446944417 0.76034446944417 0.38689315302994 78.960 > 64 73 Se 0.07298886388917 0.26034446944417 0.11310684697006 78.960 > 73 74 Se 0.40632219722250 0.26034446944417 0.11310684697006 78.960 > 73 75 Se 0.73965553055583 0.26034446944417 0.11310684697006 78.960 > 73 76 Se 0.07298886388917 0.59367780277750 0.11310684697006 78.960 > 73 77 Se 0.40632219722250 0.59367780277750 0.11310684697006 78.960 > 73 78 Se 0.73965553055583 0.59367780277750 0.11310684697006 78.960 > 73 79 Se 0.07298886388917 0.92701113611083 0.11310684697006 78.960 > 73 80 Se 0.40632219722250 0.92701113611083 0.11310684697006 78.960 > 73 81 Se 0.73965553055583 0.92701113611083 0.11310684697006 78.960 > 73 82 Se 0.23965553055583 0.23965553055583 0.38689315302994 78.960 > 82 83 Se 0.57298886388917 0.23965553055583 0.38689315302994 78.960 > 82 84 Se 0.90632219722250 0.23965553055583 0.38689315302994 78.960 > 82 85 Se 0.23965553055583 0.57298886388917 0.38689315302994 78.960 > 82 86 Se 0.57298886388917 0.57298886388917 0.38689315302994 78.960 > 82 87 Se 0.90632219722250 0.57298886388917 0.38689315302994 78.960 > 82 88 Se 0.23965553055583 0.90632219722250 0.38689315302994 78.960 > 82 89 Se 0.57298886388917 0.90632219722250 0.38689315302994 78.960 > 82 90 Se 0.90632219722250 0.90632219722250 0.38689315302994 78.960 > 82 91 Se 0.09367780277750 0.23965553055583 0.61310684697006 78.960 > 55 92 Se 0.42701113611083 0.23965553055583 0.61310684697006 78.960 > 55 93 Se 0.76034446944417 0.23965553055583 0.61310684697006 78.960 > 55 94 Se 0.09367780277750 0.57298886388917 0.61310684697006 78.960 > 55 95 Se 0.42701113611083 0.57298886388917 0.61310684697006 78.960 > 55 96 Se 0.76034446944417 0.57298886388917 0.61310684697006 78.960 > 55 97 Se 0.09367780277750 0.90632219722250 0.61310684697006 78.960 > 55 98 Se 0.42701113611083 0.90632219722250 0.61310684697006 78.960 > 55 99 Se 0.76034446944417 0.90632219722250 0.61310684697006 78.960 > 55 100 Se 0.26034446944417 0.26034446944417 0.88689315302994 78.960 > 64 101 Se 0.59367780277750 0.26034446944417 0.88689315302994 78.960 > 64 102 Se 0.92701113611083 0.26034446944417 0.88689315302994 78.960 > 64 103 Se 0.26034446944417 0.59367780277750 0.88689315302994 78.960 > 64 104 Se 0.59367780277750 0.59367780277750 0.88689315302994 78.960 > 64 105 Se 0.92701113611083 0.59367780277750 0.88689315302994 78.960 > 64 106 Se 0.26034446944417 0.92701113611083 0.88689315302994 78.960 > 64 107 Se 0.59367780277750 0.92701113611083 0.88689315302994 78.960 > 64 108 Se 0.92701113611083 0.92701113611083 0.88689315302994 78.960 > 64 109 Se 0.23965553055583 0.09367780277750 0.61310684697006 78.960 > 73 110 Se 0.57298886388917 0.09367780277750 0.61310684697006 78.960 > 73 111 Se 0.90632219722250 0.09367780277750 0.61310684697006 78.960 > 73 112 Se 0.23965553055583 0.42701113611083 0.61310684697006 78.960 > 73 113 Se 0.57298886388917 0.42701113611083 0.61310684697006 78.960 > 73 114 Se 0.90632219722250 0.42701113611083 0.61310684697006 78.960 > 73 115 Se 0.23965553055583 0.76034446944417 0.61310684697006 78.960 > 73 116 Se 0.57298886388917 0.76034446944417 0.61310684697006 78.960 > 73 117 Se 0.90632219722250 0.76034446944417 0.61310684697006 78.960 > 73 118 Se 0.07298886388917 0.07298886388917 0.88689315302994 78.960 > 82 119 Se 0.40632219722250 0.07298886388917 0.88689315302994 78.960 > 82 120 Se 0.73965553055583 0.07298886388917 0.88689315302994 78.960 > 82 121 Se 0.07298886388917 0.40632219722250 0.88689315302994 78.960 > 82 122 Se 0.40632219722250 0.40632219722250 0.88689315302994 78.960 > 82 123 Se 0.73965553055583 0.40632219722250 0.88689315302994 78.960 > 82 124 Se 0.07298886388917 0.73965553055583 0.88689315302994 78.960 > 82 125 Se 0.40632219722250 0.73965553055583 0.88689315302994 78.960 > 82 126 Se 0.73965553055583 0.73965553055583 0.88689315302994 78.960 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.7348813 0.0000000 0.0000000 0.0000000 10.7348813 0.0000000 0.0000000 0.0000000 8.5707761 -------------------------- Born effective charges -------------------------- 1 Cd 2.1190841 0.0000000 0.0000000 0.0000000 2.1190841 0.0000000 0.0000000 0.0000000 2.4299990 2 In 2.9517452 -0.5339674 0.0000000 0.5339674 2.9517452 0.0000000 0.0000000 0.0000000 2.5366732 3 In 2.9517452 0.5339674 0.0000000 -0.5339674 2.9517452 0.0000000 0.0000000 0.0000000 2.5366732 4 Se -2.0056436 -0.7260024 -0.3409772 -0.7260024 -2.0056436 0.3409772 -0.2944652 0.2944652 -1.8758364 5 Se -2.0056436 0.7260024 0.3409772 0.7260024 -2.0056436 0.3409772 0.2944652 0.2944652 -1.8758364 6 Se -2.0056436 -0.7260024 0.3409772 -0.7260024 -2.0056436 -0.3409772 0.2944652 -0.2944652 -1.8758364 7 Se -2.0056436 0.7260024 -0.3409772 0.7260024 -2.0056436 -0.3409772 -0.2944652 -0.2944652 -1.8758364 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yxz) -0.00000000 (yxz) -0.00000000 (yzx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 72 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.72, Number of G-points: 297, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 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 1.637 ( 0.000 0.000 0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.909 ( 0.000 0.000 0.000) 0.000 2.344 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 3.892 ( -0.000 -0.000 0.000) 0.000 4.901 ( 0.000 0.000 0.000) 0.000 5.068 ( 0.000 0.000 0.000) 0.000 5.068 ( 0.000 0.000 0.000) 0.000 5.248 ( 0.000 0.000 0.000) 0.000 5.318 ( 0.000 0.000 0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 5.791 ( 0.000 0.000 0.000) 0.000 5.791 ( -0.000 -0.000 0.000) 0.000 6.311 ( -0.000 0.000 0.000) 0.000 6.376 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 8.417 8.417 0.000) 11.904 0.573 ( 13.975 13.975 0.000) 19.764 0.894 ( 20.850 20.850 0.000) 29.486 1.610 ( -1.634 -1.634 0.000) 2.310 1.819 ( 7.409 7.409 0.000) 10.478 1.856 ( -2.255 -2.255 0.000) 3.189 2.223 ( -4.353 -4.353 0.000) 6.156 2.364 ( -2.488 -2.488 0.000) 3.519 2.473 ( 1.836 1.836 0.000) 2.596 3.904 ( 0.900 0.900 0.000) 1.273 4.846 ( -2.167 -2.167 0.000) 3.065 4.948 ( -5.027 -5.027 0.000) 7.109 5.080 ( -3.344 -3.344 0.000) 4.729 5.358 ( 1.380 1.380 0.000) 1.952 5.432 ( 4.368 4.368 0.000) 6.177 5.738 ( 1.225 1.225 0.000) 1.733 5.774 ( 0.069 0.069 0.000) 0.097 5.817 ( 2.248 2.248 0.000) 3.179 6.248 ( -2.905 -2.905 0.000) 4.109 6.349 ( -1.517 -1.517 0.000) 2.145 6.380 ( 2.649 2.649 0.000) 3.747 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 3.690 3.690 0.000) 5.219 1.045 ( 10.202 10.202 0.000) 14.428 1.487 ( 8.329 8.329 0.000) 11.779 1.497 ( -4.165 -4.165 0.000) 5.890 1.768 ( -2.197 -2.197 0.000) 3.107 2.045 ( -4.747 -4.747 0.000) 6.713 2.126 ( 8.391 8.391 0.000) 11.867 2.164 ( -8.216 -8.216 0.000) 11.620 2.551 ( 2.375 2.375 0.000) 3.358 3.991 ( 3.936 3.936 0.000) 5.566 4.767 ( -3.529 -3.529 0.000) 4.991 4.793 ( -0.129 -0.129 0.000) 0.183 4.976 ( -2.205 -2.205 0.000) 3.118 5.394 ( 0.530 0.530 0.000) 0.750 5.554 ( 1.663 1.663 0.000) 2.352 5.736 ( -0.871 -0.871 0.000) 1.231 5.763 ( -0.712 -0.712 0.000) 1.006 5.966 ( 4.362 4.362 0.000) 6.168 6.105 ( -4.007 -4.007 0.000) 5.666 6.249 ( -3.613 -3.613 0.000) 5.109 6.498 ( 3.028 3.028 0.000) 4.282 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 4.417 4.417 0.000) 6.247 1.318 ( -4.344 -4.344 0.000) 6.144 1.353 ( 5.966 5.966 0.000) 8.438 1.541 ( -4.323 -4.323 0.000) 6.114 1.660 ( -5.871 -5.871 0.000) 8.303 1.768 ( -9.102 -9.102 0.000) 12.872 1.868 ( -3.814 -3.814 0.000) 5.393 2.422 ( 5.511 5.511 0.000) 7.794 2.652 ( 2.996 2.996 0.000) 4.236 4.209 ( 7.099 7.099 0.000) 10.039 4.711 ( 0.558 0.558 0.000) 0.789 4.845 ( 2.422 2.422 0.000) 3.425 4.895 ( -2.122 -2.122 0.000) 3.001 5.419 ( 1.048 1.048 0.000) 1.481 5.543 ( -2.122 -2.122 0.000) 3.001 5.692 ( -1.193 -1.193 0.000) 1.688 5.706 ( -2.300 -2.300 0.000) 3.253 5.989 ( -5.251 -5.251 0.000) 7.426 6.001 ( -0.848 -0.848 0.000) 1.199 6.190 ( 2.532 2.532 0.000) 3.581 6.582 ( 1.075 1.075 0.000) 1.520 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 0.876 0.876 0.000) 1.238 1.214 ( -3.380 -3.380 0.000) 4.781 1.282 ( -5.961 -5.961 0.000) 8.429 1.302 ( -3.896 -3.896 0.000) 5.510 1.515 ( 2.205 2.205 0.000) 3.118 1.633 ( -1.636 -1.636 0.000) 2.314 1.791 ( -0.515 -0.515 0.000) 0.728 2.510 ( 0.139 0.139 0.000) 0.197 2.772 ( 2.240 2.240 0.000) 3.168 4.502 ( 7.512 7.512 0.000) 10.624 4.753 ( -4.886 -4.886 0.000) 6.910 4.765 ( 1.377 1.377 0.000) 1.947 4.970 ( 2.589 2.589 0.000) 3.662 5.428 ( -2.797 -2.797 0.000) 3.955 5.486 ( 2.250 2.250 0.000) 3.182 5.634 ( -0.940 -0.940 0.000) 1.329 5.649 ( -1.187 -1.187 0.000) 1.679 5.761 ( -4.575 -4.575 0.000) 6.470 6.007 ( 0.482 0.482 0.000) 0.682 6.282 ( 1.454 1.454 0.000) 2.056 6.590 ( -0.252 -0.252 0.000) 0.356 ======================= Grid point 9 (6/75) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -0.000 -14.420 0.827) 14.444 0.960 ( -0.000 -15.217 -9.728) 18.061 1.220 ( -0.000 -15.823 -11.162) 19.364 1.658 ( -0.000 -0.713 2.202) 2.315 1.791 ( -0.000 -7.232 2.257) 7.576 1.884 ( -0.000 -3.261 2.873) 4.346 2.165 ( 0.000 6.347 -3.298) 7.153 2.355 ( 0.000 1.936 2.545) 3.198 2.455 ( -0.000 -0.312 0.274) 0.415 3.935 ( 0.000 -0.823 -2.309) 2.451 4.703 ( 0.000 7.944 1.844) 8.156 4.933 ( 0.000 5.523 1.523) 5.729 4.982 ( 0.000 5.131 -0.599) 5.166 5.415 ( -0.000 -3.416 -0.752) 3.498 5.476 ( -0.000 -4.386 0.412) 4.406 5.750 ( -0.000 -2.934 2.400) 3.790 5.820 ( -0.000 -1.384 -0.315) 1.419 5.883 ( -0.000 -4.973 -2.850) 5.732 6.098 ( -0.000 -3.677 5.449) 6.573 6.303 ( 0.000 2.385 1.968) 3.093 6.510 ( 0.000 5.736 -5.509) 7.953 ======================= Grid point 10 (7/75) ======================= q-point: (-0.24 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 5.218 -5.218 -10.472) 12.811 0.554 ( 9.454 -9.454 -6.176) 14.728 1.130 ( 16.822 -16.822 -14.292) 27.752 1.581 ( -1.862 1.862 2.639) 3.728 1.789 ( 7.168 -7.168 2.632) 10.473 1.829 ( -1.733 1.733 2.414) 3.439 2.257 ( -4.299 4.299 -1.722) 6.319 2.359 ( -2.082 2.082 0.484) 2.984 2.451 ( 1.745 -1.745 1.973) 3.159 3.933 ( 0.664 -0.664 -2.710) 2.868 4.829 ( -3.450 3.450 2.805) 5.628 4.961 ( -5.287 5.287 -1.258) 7.582 5.048 ( -1.928 1.928 1.341) 3.039 5.363 ( 0.949 -0.949 -0.435) 1.411 5.433 ( 4.152 -4.152 -0.134) 5.873 5.721 ( 0.925 -0.925 1.254) 1.812 5.766 ( 0.630 -0.630 0.863) 1.241 5.845 ( 2.786 -2.786 -2.201) 4.514 6.033 ( 6.830 -6.830 8.000) 12.542 6.324 ( -1.397 1.397 2.301) 3.032 6.602 ( -6.839 6.839 -9.197) 13.347 ======================= Grid point 12 (8/75) ======================= q-point: (-0.24 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 11.026 2.183 3.551) 11.787 1.071 ( 12.002 -7.158 -4.856) 14.794 1.436 ( -2.234 2.483 -3.476) 4.820 1.688 ( 7.308 -6.246 0.624) 9.633 1.833 ( 0.637 -3.810 3.172) 4.998 1.991 ( -1.106 -0.317 -2.311) 2.582 2.133 ( 2.698 2.852 -0.216) 3.932 2.234 ( -3.128 -4.586 -1.723) 5.812 2.508 ( 0.743 5.464 0.662) 5.554 3.999 ( 2.823 3.654 -1.698) 4.920 4.577 ( -7.123 2.460 2.582) 7.965 4.825 ( -1.782 -1.304 0.822) 2.356 4.900 ( -4.783 1.488 -0.535) 5.037 5.455 ( 2.988 -2.006 -0.545) 3.640 5.549 ( 1.391 0.482 0.837) 1.693 5.799 ( 2.885 -2.628 1.059) 4.043 5.819 ( 2.206 -2.222 0.146) 3.135 5.995 ( 2.389 2.327 -1.753) 3.767 6.085 ( -3.113 -0.924 -1.528) 3.589 6.231 ( -2.495 -1.756 0.334) 3.069 6.472 ( -0.265 1.529 1.999) 2.530 ======================= Grid point 13 (9/75) ======================= q-point: (-0.24 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 6.274 -5.118 -3.868) 8.973 1.267 ( 4.644 3.092 4.071) 6.907 1.423 ( 3.749 -1.841 -1.845) 4.566 1.601 ( 2.053 -10.057 3.199) 10.751 1.668 ( -12.654 -7.579 -1.079) 14.790 1.793 ( 0.144 -8.615 0.879) 8.660 1.983 ( -2.881 -6.408 -4.102) 8.135 2.360 ( 3.275 2.490 3.905) 5.672 2.675 ( 2.160 7.562 -2.991) 8.414 4.183 ( 4.254 7.794 -0.923) 8.927 4.545 ( -4.282 5.771 2.065) 7.477 4.819 ( -1.456 0.369 -0.257) 1.524 4.875 ( -0.131 3.376 0.027) 3.379 5.462 ( 2.102 -2.178 -0.458) 3.062 5.531 ( -1.686 -1.932 0.585) 2.630 5.748 ( 0.361 -4.057 -0.595) 4.117 5.816 ( 2.576 -4.563 -0.261) 5.247 5.933 ( -5.359 -2.848 0.118) 6.069 6.041 ( 0.926 -2.526 1.794) 3.234 6.242 ( 2.864 2.567 -4.558) 5.963 6.498 ( -2.163 2.565 3.305) 4.709 ======================= Grid point 14 (10/75) ======================= q-point: (-0.24 -0.01 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 1.735 -1.813 -4.847) 5.458 1.169 ( -10.302 -4.795 1.917) 11.524 1.299 ( -3.242 -6.199 0.901) 7.054 1.474 ( 6.182 -1.808 -0.082) 6.442 1.572 ( 7.516 -9.126 0.039) 11.823 1.715 ( 2.734 0.503 1.209) 3.031 1.847 ( 0.909 -6.619 -2.849) 7.263 2.390 ( 0.039 -0.839 6.723) 6.775 2.822 ( -0.502 4.869 -3.942) 6.285 4.410 ( 0.101 8.839 1.200) 8.921 4.613 ( -1.065 6.125 0.302) 6.224 4.741 ( -5.477 -0.831 -1.919) 5.863 4.991 ( 2.778 2.882 0.995) 4.125 5.421 ( -2.781 -2.130 -0.182) 3.508 5.467 ( 0.940 -1.415 -0.385) 1.742 5.692 ( -0.025 -2.044 0.103) 2.047 5.765 ( 0.322 -3.238 0.002) 3.254 5.786 ( 2.399 -5.786 -0.689) 6.301 6.044 ( 3.032 -2.331 1.751) 4.206 6.337 ( 1.689 1.402 -4.247) 4.781 6.486 ( -3.812 2.844 3.034) 5.642 ======================= Grid point 18 (11/75) ======================= q-point: (-0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -0.000 -4.911 0.815) 4.978 1.365 ( 0.000 1.026 -1.897) 2.157 1.564 ( -0.000 -4.345 -5.350) 6.892 1.658 ( 0.000 4.369 5.269) 6.845 1.972 ( -0.000 -5.698 1.996) 6.038 2.118 ( -0.000 -7.719 -1.275) 7.824 2.160 ( 0.000 1.437 -2.286) 2.700 2.253 ( 0.000 1.844 -0.319) 1.871 2.337 ( 0.000 4.140 1.296) 4.338 4.043 ( -0.000 -1.026 -1.737) 2.017 4.374 ( 0.000 3.110 2.075) 3.738 4.787 ( 0.000 1.385 -0.090) 1.388 4.825 ( 0.000 1.579 0.283) 1.604 5.538 ( -0.000 -0.954 -0.260) 0.989 5.555 ( -0.000 -1.005 0.309) 1.051 5.852 ( -0.000 -4.147 2.268) 4.727 5.912 ( -0.000 -1.619 -1.486) 2.198 5.980 ( 0.000 3.434 -0.930) 3.558 6.080 ( 0.000 1.018 0.535) 1.150 6.278 ( -0.000 -3.007 -3.481) 4.600 6.349 ( 0.000 3.431 3.531) 4.923 ======================= Grid point 19 (12/75) ======================= q-point: (-0.47 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 3.282 -8.223 -0.547) 8.871 1.212 ( -10.499 -9.251 -7.142) 15.710 1.484 ( -2.774 0.047 -0.691) 2.860 1.677 ( -5.332 -2.745 0.569) 6.024 1.758 ( -1.965 -0.644 3.716) 4.252 1.996 ( 2.563 -5.424 1.557) 6.198 2.153 ( -4.653 5.407 -1.360) 7.262 2.288 ( 1.536 -0.444 -2.962) 3.366 2.490 ( 7.133 -1.523 0.818) 7.340 4.055 ( 3.709 -1.905 -3.610) 5.515 4.500 ( 2.490 6.107 4.422) 7.941 4.807 ( -2.643 1.983 0.826) 3.406 4.913 ( 2.288 4.582 -0.643) 5.162 5.464 ( -2.667 -3.433 -0.112) 4.349 5.536 ( 0.458 -1.149 0.325) 1.279 5.767 ( -0.898 -3.385 1.154) 3.687 5.820 ( -3.205 -2.003 0.410) 3.802 6.027 ( 0.645 -0.155 -0.883) 1.104 6.098 ( 0.765 0.430 0.598) 1.062 6.236 ( 0.359 -2.074 -0.839) 2.266 6.441 ( -0.328 5.545 0.373) 5.567 ======================= Grid point 20 (13/75) ======================= q-point: (-0.47 -0.03 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 1.186 -1.186 -8.154) 8.325 0.947 ( 5.144 -5.144 -3.484) 8.066 1.413 ( -2.888 2.888 2.927) 5.025 1.618 ( -0.382 0.382 -1.441) 1.539 1.731 ( -0.832 0.832 1.620) 2.002 1.983 ( 4.454 -4.454 3.059) 7.002 2.189 ( -7.098 7.098 -0.214) 10.040 2.280 ( 1.082 -1.082 -4.119) 4.394 2.542 ( 6.004 -6.004 0.148) 8.492 4.079 ( 3.526 -3.526 -4.106) 6.459 4.622 ( -0.578 0.578 6.570) 6.621 4.774 ( -4.691 4.691 -0.513) 6.654 5.004 ( -0.833 0.833 -1.230) 1.704 5.378 ( 0.245 -0.245 0.527) 0.631 5.531 ( 0.884 -0.884 0.322) 1.292 5.701 ( -0.419 0.419 0.917) 1.092 5.781 ( 0.674 -0.674 0.354) 1.017 6.026 ( 1.285 -1.285 -1.061) 2.104 6.111 ( 1.756 -1.756 0.930) 2.652 6.216 ( 0.213 -0.213 0.646) 0.713 6.501 ( -4.177 4.177 -1.410) 6.074 ======================= Grid point 23 (14/75) ======================= q-point: ( 0.53 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -4.722 3.087 -1.301) 5.790 1.316 ( -1.279 -4.752 2.951) 5.738 1.529 ( -4.961 -3.477 3.013) 6.766 1.652 ( 4.097 -1.402 -3.746) 5.726 1.819 ( -4.056 -10.897 -1.208) 11.690 2.004 ( 4.180 -10.297 1.801) 11.258 2.110 ( -1.322 -3.241 -1.978) 4.021 2.291 ( 0.101 3.033 2.379) 3.856 2.510 ( -0.541 11.526 -0.271) 11.542 4.089 ( -1.216 4.625 1.726) 5.084 4.409 ( 2.795 3.478 -1.955) 4.871 4.797 ( -0.744 0.541 -1.093) 1.429 4.837 ( 3.014 1.660 0.780) 3.528 5.517 ( -1.792 -1.947 0.231) 2.657 5.547 ( -0.067 -0.965 -0.337) 1.024 5.826 ( -1.778 -2.898 -0.877) 3.511 5.872 ( -3.786 -2.765 -0.359) 4.702 5.979 ( 4.124 -1.158 0.693) 4.339 6.065 ( 1.681 -1.266 0.406) 2.143 6.298 ( -3.614 1.909 4.074) 5.771 6.365 ( 3.051 1.614 -4.264) 5.486 ======================= Grid point 24 (15/75) ======================= q-point: ( 0.53 -0.03 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -9.732 -2.697 4.256) 10.959 1.074 ( -6.932 0.535 0.173) 6.954 1.389 ( -0.341 -6.102 -1.393) 6.269 1.588 ( 2.239 -3.245 0.031) 3.942 1.729 ( -0.469 -2.012 -0.966) 2.281 1.976 ( 9.470 -5.265 0.302) 10.839 2.053 ( 2.126 -4.875 -1.941) 5.662 2.301 ( -1.091 0.061 3.481) 3.649 2.652 ( -4.834 8.456 0.876) 9.780 4.153 ( -3.823 6.114 3.574) 8.048 4.571 ( 4.216 4.809 -4.145) 7.621 4.746 ( -1.607 -3.441 -1.759) 4.185 4.962 ( 3.294 2.388 1.373) 4.294 5.412 ( -2.938 -2.240 -0.307) 3.708 5.534 ( 0.519 -0.720 -0.583) 1.062 5.717 ( -1.936 -3.139 -0.651) 3.745 5.792 ( -0.566 -0.479 -0.091) 0.747 6.002 ( 3.398 -3.236 -1.521) 4.933 6.098 ( 2.849 -1.286 2.195) 3.819 6.262 ( -4.090 2.558 3.008) 5.685 6.442 ( 2.015 0.522 -3.036) 3.681 ======================= Grid point 27 (16/75) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.000 11.913 -3.668) 12.465 1.213 ( 0.000 10.443 5.998) 12.043 1.368 ( -0.000 0.337 6.454) 6.463 1.761 ( 0.000 8.514 -0.881) 8.560 1.897 ( 0.000 0.617 -3.056) 3.118 1.954 ( 0.000 6.892 -1.903) 7.150 2.096 ( -0.000 -0.155 5.218) 5.220 2.311 ( -0.000 -2.607 -2.144) 3.375 2.434 ( -0.000 -2.485 -0.340) 2.508 3.962 ( 0.000 2.140 1.662) 2.710 4.552 ( -0.000 -7.568 -2.516) 7.976 4.838 ( -0.000 -4.033 -0.478) 4.061 4.884 ( -0.000 -4.569 0.510) 4.598 5.478 ( 0.000 2.955 0.983) 3.114 5.542 ( 0.000 2.405 -0.947) 2.585 5.822 ( 0.000 4.557 -3.041) 5.479 5.849 ( 0.000 1.459 1.107) 1.832 5.967 ( 0.000 3.063 2.650) 4.050 6.092 ( -0.000 -2.662 0.895) 2.808 6.250 ( -0.000 -2.804 -0.917) 2.950 6.457 ( -0.000 -0.982 -1.532) 1.819 ======================= Grid point 28 (17/75) ======================= q-point: ( 0.29 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 0.943 1.626 -2.151) 2.856 1.254 ( -2.876 7.015 2.079) 7.861 1.437 ( 0.507 3.660 4.878) 6.120 1.725 ( -2.845 -5.784 -2.659) 6.972 1.852 ( -11.157 3.914 -1.517) 11.920 1.979 ( -8.591 0.176 0.411) 8.603 2.108 ( -7.232 -4.097 1.834) 8.511 2.277 ( 6.189 5.467 -0.754) 8.292 2.513 ( 9.084 -0.301 -0.007) 9.089 4.062 ( 4.509 3.667 0.776) 5.864 4.453 ( 3.498 -5.531 -1.953) 6.830 4.801 ( 1.415 -1.726 0.679) 2.333 4.827 ( 1.213 -1.389 0.013) 1.845 5.504 ( -1.757 1.834 0.789) 2.659 5.558 ( -0.948 -0.389 -0.617) 1.196 5.822 ( -3.361 0.003 1.141) 3.549 5.890 ( -2.793 3.362 -1.175) 4.526 5.970 ( -1.100 -2.822 -0.026) 3.029 6.070 ( -0.104 0.667 -0.624) 0.919 6.214 ( 0.184 1.250 3.493) 3.714 6.450 ( 2.126 -2.473 -3.242) 4.598 ======================= Grid point 29 (18/75) ======================= q-point: ( 0.29 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -0.008 -1.908 1.935) 2.718 1.295 ( -6.067 -5.979 -3.871) 9.356 1.423 ( -6.252 -3.892 0.410) 7.376 1.520 ( -4.166 1.016 1.979) 4.722 1.702 ( -3.091 5.016 -1.689) 6.129 1.813 ( -11.448 4.082 -0.011) 12.154 1.963 ( -5.247 0.725 3.370) 6.278 2.396 ( 0.634 0.442 -4.687) 4.750 2.694 ( 8.409 -0.393 2.246) 8.712 4.248 ( 7.604 1.949 -1.371) 7.969 4.483 ( 6.673 -1.912 0.184) 6.944 4.754 ( -0.551 -3.467 1.927) 4.005 4.920 ( 4.006 3.311 -0.931) 5.280 5.470 ( -2.616 -2.622 0.134) 3.706 5.508 ( -2.337 0.720 0.363) 2.473 5.748 ( -3.582 -0.700 0.221) 3.656 5.816 ( -2.046 -3.345 0.201) 3.927 5.896 ( -5.429 3.019 0.869) 6.273 6.090 ( -1.763 3.205 -2.540) 4.454 6.302 ( 1.799 3.629 4.149) 5.799 6.428 ( 3.031 -4.887 -2.875) 6.429 ======================= Grid point 30 (19/75) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 2.000 -2.000 -3.661) 4.627 1.068 ( -0.280 0.280 1.456) 1.509 1.276 ( -1.714 1.714 0.628) 2.504 1.546 ( -2.019 2.019 0.360) 2.878 1.702 ( -2.467 2.467 -1.635) 3.853 1.824 ( -9.425 9.425 0.371) 13.334 1.891 ( -3.476 3.476 3.768) 6.194 2.390 ( 0.086 -0.086 -5.296) 5.298 2.775 ( 4.370 -4.370 2.159) 6.547 4.352 ( 5.122 -5.122 -3.572) 8.076 4.590 ( 5.054 -5.054 3.556) 7.982 4.663 ( -0.907 0.907 0.656) 1.440 5.019 ( 0.187 -0.187 -1.029) 1.062 5.383 ( 0.510 -0.510 0.332) 0.794 5.496 ( -1.836 1.836 0.355) 2.621 5.678 ( 0.033 -0.033 0.024) 0.053 5.783 ( -0.734 0.734 -0.041) 1.039 5.872 ( -5.295 5.295 1.534) 7.644 6.105 ( -2.666 2.666 -1.681) 4.127 6.364 ( -1.388 1.388 3.067) 3.642 6.402 ( 4.616 -4.616 -2.561) 7.013 ======================= Grid point 34 (20/75) ======================= q-point: ( 0.29 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -12.924 1.404 0.102) 13.001 0.816 ( -14.018 -2.200 5.373) 15.173 1.400 ( -9.342 10.881 8.871) 16.863 1.575 ( -1.847 -5.703 -2.011) 6.323 1.802 ( -0.611 -1.554 -1.590) 2.305 1.934 ( -6.525 5.494 -3.200) 9.111 2.163 ( 4.888 -0.155 4.112) 6.389 2.305 ( 3.461 -4.860 -0.322) 5.976 2.486 ( -1.571 2.716 -1.315) 3.402 3.955 ( -1.679 2.105 2.239) 3.502 4.718 ( 7.193 1.381 -2.596) 7.771 4.876 ( 3.492 -5.055 -0.539) 6.168 4.989 ( 4.123 0.314 -0.056) 4.135 5.398 ( -2.644 -1.083 0.137) 2.860 5.505 ( -3.107 2.292 -0.366) 3.878 5.745 ( -2.031 -0.850 -1.635) 2.742 5.790 ( -1.355 -1.685 0.125) 2.166 5.918 ( -4.521 3.153 2.619) 6.102 6.119 ( -1.128 1.262 -3.409) 3.807 6.284 ( 2.606 -1.844 -1.830) 3.680 6.495 ( 3.231 -1.032 3.818) 5.107 ======================= Grid point 36 (21/75) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 0.000 18.601 -0.000) 18.601 0.442 ( 0.000 21.824 -0.000) 21.824 0.574 ( 0.000 28.574 -0.000) 28.574 1.677 ( 0.000 2.181 -0.000) 2.181 1.688 ( 0.000 5.054 -0.000) 5.054 1.889 ( -0.000 -1.210 0.000) 1.210 2.263 ( -0.000 -6.362 0.000) 6.362 2.406 ( -0.000 -0.253 0.000) 0.253 2.436 ( 0.000 1.692 -0.000) 1.692 3.895 ( 0.000 0.395 -0.000) 0.395 4.840 ( -0.000 -5.522 0.000) 5.522 5.046 ( -0.000 -2.638 0.000) 2.638 5.102 ( -0.000 -7.376 0.000) 7.376 5.346 ( 0.000 2.601 -0.000) 2.601 5.372 ( 0.000 6.285 -0.000) 6.285 5.725 ( 0.000 3.613 -0.000) 3.613 5.778 ( 0.000 0.963 -0.000) 0.963 5.799 ( 0.000 0.847 -0.000) 0.847 6.275 ( -0.000 -3.566 0.000) 3.566 6.349 ( 0.000 1.723 -0.000) 1.723 6.368 ( 0.000 0.195 -0.000) 0.195 ======================= Grid point 37 (22/75) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -8.083 16.412 -0.000) 18.295 0.833 ( 10.977 12.727 -0.000) 16.807 1.263 ( 13.344 15.415 -0.000) 20.388 1.601 ( -5.941 0.455 -0.000) 5.958 1.819 ( -1.964 0.522 -0.000) 2.032 1.979 ( 6.436 8.162 -0.000) 10.394 2.104 ( -1.749 -7.706 0.000) 7.902 2.308 ( -6.379 -3.625 -0.000) 7.337 2.500 ( 2.931 1.087 0.000) 3.126 3.931 ( 2.181 1.992 0.000) 2.954 4.740 ( 2.135 -7.018 0.000) 7.336 4.885 ( -5.262 -2.714 -0.000) 5.921 4.996 ( 0.167 -5.087 0.000) 5.090 5.396 ( -0.560 2.498 -0.000) 2.560 5.511 ( 2.417 3.564 -0.000) 4.306 5.770 ( -2.242 2.089 -0.000) 3.064 5.785 ( -1.467 1.100 -0.000) 1.834 5.884 ( 3.812 4.337 -0.000) 5.774 6.166 ( -2.023 -5.260 0.000) 5.636 6.305 ( -1.951 -3.003 0.000) 3.581 6.446 ( 1.939 3.609 -0.000) 4.097 ======================= Grid point 38 (23/75) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -6.329 12.088 -0.000) 13.645 1.216 ( 8.073 7.475 0.000) 11.002 1.411 ( -3.019 -4.059 0.000) 5.059 1.593 ( -2.896 3.019 -0.000) 4.184 1.770 ( -6.279 2.126 -0.000) 6.629 1.895 ( -3.322 -10.785 0.000) 11.285 2.020 ( -10.747 -6.339 -0.000) 12.477 2.289 ( 7.839 8.109 -0.000) 11.279 2.593 ( 3.373 2.019 0.000) 3.931 4.078 ( 6.186 4.894 0.000) 7.888 4.666 ( 3.411 -5.227 0.000) 6.242 4.824 ( -0.135 1.688 -0.000) 1.694 4.914 ( 0.304 -3.939 0.000) 3.951 5.418 ( -1.039 1.815 -0.000) 2.091 5.566 ( -0.275 -0.486 0.000) 0.559 5.732 ( -3.124 0.015 -0.000) 3.124 5.770 ( -3.645 1.712 -0.000) 4.027 6.016 ( -0.403 -2.749 0.000) 2.778 6.046 ( 0.089 1.292 -0.000) 1.295 6.181 ( -2.344 -2.621 0.000) 3.516 6.544 ( 2.555 1.226 0.000) 2.834 ======================= Grid point 39 (24/75) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -2.953 6.813 -0.000) 7.425 1.286 ( -4.349 1.151 -0.000) 4.499 1.421 ( -3.964 -3.980 0.000) 5.618 1.462 ( -7.318 -5.438 -0.000) 9.118 1.470 ( -5.355 -3.026 -0.000) 6.151 1.696 ( -3.918 0.229 -0.000) 3.925 1.824 ( -3.477 -1.183 -0.000) 3.673 2.490 ( 2.188 1.530 0.000) 2.670 2.711 ( 3.831 2.991 0.000) 4.861 4.339 ( 8.978 6.039 0.000) 10.820 4.685 ( 5.620 -2.806 0.000) 6.281 4.816 ( -1.013 -4.529 0.000) 4.641 4.928 ( 2.085 4.309 -0.000) 4.787 5.443 ( 0.945 1.025 -0.000) 1.394 5.488 ( -3.078 -3.356 0.000) 4.553 5.670 ( -2.898 0.220 -0.000) 2.906 5.715 ( -4.545 2.092 -0.000) 5.003 5.866 ( -5.368 -6.346 0.000) 8.312 6.013 ( -1.481 1.802 -0.000) 2.333 6.243 ( 2.712 2.602 0.000) 3.758 6.577 ( 1.565 -1.699 0.000) 2.310 ======================= Grid point 40 (25/75) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -2.979 2.979 -0.000) 4.212 1.143 ( 1.753 -1.753 0.000) 2.479 1.234 ( -1.009 1.009 -0.000) 1.427 1.356 ( -7.445 7.445 -0.000) 10.529 1.512 ( 1.208 -1.208 0.000) 1.708 1.674 ( -4.638 4.638 -0.000) 6.559 1.783 ( 0.394 -0.394 0.000) 0.558 2.504 ( 0.546 -0.546 0.000) 0.772 2.791 ( 0.415 -0.415 0.000) 0.587 4.577 ( 4.120 -4.120 0.000) 5.827 4.655 ( 0.469 -0.469 0.000) 0.663 4.751 ( 2.957 -2.957 0.000) 4.181 5.016 ( -1.385 1.385 -0.000) 1.959 5.395 ( 0.272 -0.272 0.000) 0.385 5.476 ( 2.154 -2.154 0.000) 3.046 5.657 ( -2.378 2.378 -0.000) 3.362 5.685 ( -4.306 4.306 -0.000) 6.090 5.714 ( -0.243 0.243 -0.000) 0.344 6.025 ( -1.367 1.367 -0.000) 1.933 6.299 ( -0.188 0.188 -0.000) 0.266 6.568 ( 1.954 -1.954 0.000) 2.763 ======================= Grid point 46 (26/75) ======================= q-point: (-0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( -0.000 -8.564 -9.944) 13.123 0.643 ( -0.000 -17.179 -12.841) 21.448 0.855 ( -0.000 -19.933 -18.189) 26.984 1.641 ( -0.000 -1.889 2.772) 3.354 1.669 ( -0.000 -5.054 2.046) 5.452 1.855 ( -0.000 0.601 2.953) 3.014 2.303 ( 0.000 7.505 -1.005) 7.572 2.384 ( -0.000 1.025 1.913) 2.170 2.430 ( -0.000 -1.692 1.083) 2.009 3.927 ( 0.000 -0.031 -2.947) 2.947 4.853 ( 0.000 7.521 1.086) 7.599 5.038 ( 0.000 4.844 2.444) 5.426 5.063 ( 0.000 2.857 -0.906) 2.997 5.357 ( -0.000 -2.198 -1.022) 2.424 5.376 ( -0.000 -6.052 -0.267) 6.058 5.705 ( -0.000 -1.888 1.437) 2.373 5.783 ( -0.000 -4.041 1.228) 4.224 5.807 ( -0.000 -1.293 -1.497) 1.978 5.938 ( -0.000 -12.069 7.665) 14.297 6.337 ( -0.000 1.184 2.396) 2.673 6.689 ( 0.000 12.426 -9.519) 15.653 ======================= Grid point 49 (27/75) ======================= q-point: (-0.18 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 11.705 -6.380 -4.198) 13.976 1.146 ( 8.291 7.851 5.095) 12.503 1.411 ( -2.169 -4.813 0.411) 5.295 1.587 ( 0.258 -3.527 0.216) 3.543 1.752 ( 0.733 -4.613 1.155) 4.811 1.939 ( -11.194 -5.042 -2.638) 12.557 2.052 ( -3.811 -7.881 -2.098) 9.002 2.273 ( 5.552 4.832 0.752) 7.399 2.618 ( 3.493 5.791 -1.900) 7.025 4.096 ( 4.624 6.178 -1.736) 7.910 4.642 ( -5.654 4.025 2.275) 7.304 4.793 ( 2.217 -1.889 2.336) 3.734 4.931 ( -3.533 1.417 -1.336) 4.034 5.417 ( 2.251 -1.513 0.128) 2.716 5.552 ( -0.427 -0.423 0.999) 1.166 5.731 ( 1.203 -3.481 0.493) 3.716 5.781 ( 0.743 -2.006 -0.990) 2.357 6.021 ( -2.217 -0.591 0.029) 2.294 6.055 ( -2.124 -2.181 -1.161) 3.258 6.204 ( 0.282 -0.125 -2.101) 2.123 6.511 ( 0.608 2.227 2.832) 3.654 ======================= Grid point 50 (28/75) ======================= q-point: (-0.18 -0.07 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 7.532 -2.379 -4.725) 9.204 1.278 ( 0.832 -2.951 1.189) 3.288 1.368 ( -1.856 -5.431 4.546) 7.322 1.472 ( -0.316 -2.245 -0.207) 2.277 1.488 ( -8.488 -7.864 -2.302) 11.798 1.690 ( -0.473 -3.092 0.334) 3.145 1.860 ( -2.145 -6.024 -2.881) 7.014 2.383 ( 0.941 0.123 6.730) 6.797 2.799 ( 2.706 5.222 -5.048) 7.751 4.349 ( 5.451 8.928 -0.938) 10.502 4.662 ( -3.155 5.928 1.852) 6.966 4.810 ( -0.655 -1.607 0.718) 1.878 4.938 ( 1.566 2.774 -0.900) 3.310 5.438 ( 1.238 0.081 0.426) 1.312 5.485 ( -2.417 -2.732 0.336) 3.664 5.679 ( -0.028 -2.713 -0.565) 2.772 5.727 ( 1.524 -4.449 -1.220) 4.859 5.849 ( -5.778 -5.642 1.448) 8.205 6.004 ( 0.936 -1.002 0.505) 1.461 6.294 ( 2.726 2.520 -4.279) 5.665 6.539 ( -1.589 1.563 3.349) 4.023 ======================= Grid point 51 (29/75) ======================= q-point: (-0.18 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 2.363 -2.363 -6.412) 7.230 1.147 ( -2.694 2.694 0.185) 3.814 1.220 ( 1.315 -1.315 1.081) 2.151 1.347 ( 7.640 -7.640 0.790) 10.833 1.536 ( -2.316 2.316 -1.608) 3.649 1.705 ( 5.251 -5.251 -2.911) 7.976 1.747 ( 0.148 -0.148 3.097) 3.104 2.376 ( 0.400 -0.400 8.270) 8.289 2.881 ( -1.278 1.278 -5.131) 5.441 4.559 ( -4.574 4.574 1.434) 6.626 4.673 ( -0.651 0.651 -1.583) 1.831 4.749 ( -1.957 1.958 0.194) 2.775 5.012 ( 0.802 -0.802 0.431) 1.213 5.403 ( -0.410 0.410 -0.741) 0.941 5.466 ( -1.157 1.157 0.854) 1.846 5.662 ( 1.993 -1.993 -0.284) 2.832 5.686 ( 3.704 -3.704 -0.052) 5.238 5.713 ( 0.945 -0.945 -0.038) 1.338 6.011 ( 1.118 -1.118 1.118) 1.937 6.349 ( 0.130 -0.130 -4.326) 4.330 6.532 ( -1.864 1.864 3.197) 4.144 ======================= Grid point 56 (30/75) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -0.000 -8.414 -1.636) 8.572 1.343 ( -0.000 -5.192 -5.226) 7.367 1.498 ( 0.000 -1.545 -4.697) 4.945 1.721 ( -0.000 -0.090 3.298) 3.299 1.832 ( -0.000 -6.555 3.436) 7.401 1.925 ( -0.000 -10.255 -0.600) 10.272 2.202 ( 0.000 0.418 -4.075) 4.096 2.264 ( 0.000 1.559 1.792) 2.376 2.417 ( 0.000 2.805 1.143) 3.029 4.018 ( 0.000 -1.161 -3.598) 3.780 4.476 ( 0.000 6.867 4.461) 8.189 4.837 ( 0.000 3.655 -0.225) 3.662 4.887 ( 0.000 4.737 0.248) 4.743 5.498 ( -0.000 -3.094 -0.636) 3.159 5.524 ( -0.000 -2.160 0.605) 2.243 5.771 ( -0.000 -3.750 1.630) 4.089 5.867 ( -0.000 -2.618 -0.481) 2.662 6.007 ( -0.000 -1.702 -0.590) 1.801 6.088 ( -0.000 -1.193 1.016) 1.567 6.235 ( -0.000 -0.799 0.348) 0.871 6.446 ( 0.000 7.117 -0.803) 7.162 ======================= Grid point 57 (31/75) ======================= q-point: (-0.42 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 4.313 -4.018 -7.292) 9.376 1.006 ( -10.269 -11.359 -10.170) 18.383 1.488 ( -3.309 0.056 2.105) 3.922 1.589 ( 2.679 -6.112 -4.198) 7.884 1.753 ( -0.941 -0.448 3.030) 3.204 1.864 ( 6.896 -7.520 2.848) 10.593 2.233 ( 1.532 1.966 -1.606) 2.965 2.296 ( -1.872 2.136 0.341) 2.861 2.451 ( 2.661 -2.557 1.506) 3.986 4.025 ( 1.966 -1.112 -4.222) 4.788 4.621 ( 0.159 5.929 6.061) 8.481 4.878 ( -4.757 5.409 -0.716) 7.239 5.001 ( 0.596 4.032 -0.920) 4.178 5.400 ( -2.021 -2.740 0.047) 3.405 5.501 ( 2.099 -2.541 0.018) 3.296 5.716 ( -0.180 -1.855 1.025) 2.127 5.781 ( -1.492 -2.187 0.949) 2.813 5.975 ( 3.284 -4.237 -2.161) 5.780 6.052 ( 3.355 -4.933 2.324) 6.402 6.233 ( -1.177 1.198 2.794) 3.260 6.583 ( -3.615 8.651 -4.005) 10.196 ======================= Grid point 61 (32/75) ======================= q-point: ( 0.58 -0.08 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -4.982 2.697 -0.497) 5.687 1.204 ( -5.665 -5.555 1.698) 8.114 1.436 ( -5.188 -6.281 -0.467) 8.160 1.555 ( 0.171 -6.965 -1.331) 7.093 1.686 ( 9.752 -3.702 0.345) 10.436 1.792 ( 2.675 -10.463 0.995) 10.846 2.027 ( 1.137 -5.520 -1.064) 5.736 2.318 ( -0.529 -0.172 1.202) 1.325 2.716 ( -1.728 9.377 0.475) 9.546 4.212 ( -1.920 7.868 1.697) 8.275 4.502 ( 2.237 5.935 -1.639) 6.551 4.799 ( -3.010 -0.281 -1.926) 3.585 4.893 ( 3.334 3.736 1.408) 5.202 5.470 ( -2.476 -2.669 0.191) 3.646 5.518 ( 1.000 -1.987 -0.574) 2.297 5.752 ( -0.867 -4.065 -0.081) 4.157 5.820 ( -2.786 -2.940 -0.058) 4.050 5.921 ( 4.261 -4.644 -1.191) 6.414 6.037 ( 2.306 -1.589 1.702) 3.277 6.345 ( -3.974 2.746 4.638) 6.697 6.405 ( 2.288 2.332 -4.987) 5.961 ======================= Grid point 62 (33/75) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -3.929 3.929 5.516) 7.829 1.149 ( -4.360 4.360 -6.050) 8.639 1.293 ( 2.962 -2.962 -0.882) 4.280 1.536 ( 2.633 -2.633 1.096) 3.882 1.676 ( 3.650 -3.650 0.736) 5.213 1.814 ( 10.015 -10.015 1.262) 14.219 1.966 ( 4.305 -4.305 -1.519) 6.275 2.299 ( 0.179 -0.179 1.524) 1.545 2.790 ( -5.642 5.642 1.216) 8.071 4.277 ( -6.335 6.335 3.168) 9.503 4.677 ( -2.886 2.886 -4.496) 6.072 4.682 ( 0.184 -0.184 -1.024) 1.057 4.988 ( 0.066 -0.066 1.884) 1.886 5.394 ( -0.666 0.666 -0.708) 1.179 5.508 ( 1.774 -1.774 -0.780) 2.627 5.680 ( 0.447 -0.447 -0.231) 0.673 5.776 ( 1.344 -1.344 0.871) 2.091 5.914 ( 5.394 -5.394 -2.279) 7.961 6.052 ( 2.883 -2.883 2.748) 4.916 6.327 ( -3.846 3.846 4.186) 6.864 6.453 ( -0.344 0.344 -4.780) 4.805 ======================= Grid point 65 (34/75) ======================= q-point: ( 0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 0.000 3.461 -4.052) 5.329 1.302 ( -0.000 1.277 3.995) 4.194 1.422 ( 0.000 6.058 6.546) 8.919 1.750 ( -0.000 -5.797 -3.078) 6.564 1.992 ( 0.000 3.471 0.389) 3.492 2.109 ( 0.000 7.381 -0.351) 7.389 2.128 ( 0.000 5.187 0.575) 5.219 2.254 ( -0.000 -3.435 -0.293) 3.447 2.366 ( -0.000 -4.183 -1.278) 4.374 4.018 ( 0.000 3.526 0.683) 3.591 4.418 ( -0.000 -6.098 -1.842) 6.371 4.784 ( -0.000 -1.438 0.102) 1.441 4.818 ( -0.000 -2.125 0.843) 2.286 5.522 ( 0.000 1.450 0.934) 1.725 5.568 ( 0.000 0.286 -0.671) 0.729 5.859 ( -0.000 -0.963 1.875) 2.108 5.920 ( 0.000 4.851 -2.732) 5.568 5.973 ( -0.000 -1.143 -0.239) 1.168 6.068 ( -0.000 -0.187 1.694) 1.704 6.217 ( -0.000 0.397 1.904) 1.945 6.427 ( -0.000 -2.698 -3.212) 4.195 ======================= Grid point 66 (35/75) ======================= q-point: ( 0.35 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 0.762 -3.682 -1.684) 4.120 1.359 ( -1.503 3.207 -0.941) 3.665 1.515 ( -1.828 1.514 4.116) 4.751 1.599 ( -3.745 -4.189 1.012) 5.709 1.834 ( -9.591 -5.288 -2.949) 11.343 2.023 ( -8.662 -1.175 2.049) 8.978 2.066 ( -7.216 4.297 0.037) 8.399 2.354 ( 3.818 1.636 -2.875) 5.052 2.500 ( 11.511 -0.796 0.700) 11.560 4.130 ( 4.337 2.875 -1.868) 5.528 4.375 ( 4.106 -2.019 1.124) 4.712 4.768 ( -0.960 -0.622 1.352) 1.771 4.849 ( 3.134 2.781 -0.283) 4.200 5.514 ( -1.765 -1.354 0.359) 2.253 5.543 ( -1.213 -0.569 0.071) 1.341 5.803 ( -1.311 -1.841 1.025) 2.481 5.869 ( -4.108 -3.728 -0.009) 5.547 5.986 ( -3.449 2.723 0.057) 4.395 6.086 ( 2.149 0.530 -1.147) 2.493 6.286 ( -0.204 6.285 2.674) 6.833 6.374 ( 2.338 -5.078 -2.713) 6.214 ======================= Grid point 67 (36/75) ======================= q-point: (-0.65 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 1.245 -2.134 -4.017) 4.716 1.143 ( -8.667 -6.101 -3.484) 11.157 1.361 ( -6.142 -2.665 0.989) 6.768 1.577 ( -1.713 3.159 0.999) 3.729 1.712 ( 0.318 -1.067 0.625) 1.276 1.929 ( -1.957 1.963 3.526) 4.486 2.031 ( -9.079 7.954 0.128) 12.071 2.382 ( 1.014 -1.761 -3.256) 3.838 2.653 ( 8.159 -3.867 0.496) 9.043 4.244 ( 5.650 -2.223 -4.735) 7.699 4.474 ( 5.500 0.456 4.755) 7.285 4.720 ( -3.758 0.708 0.733) 3.894 4.985 ( 2.905 3.187 -0.772) 4.381 5.406 ( -2.472 -3.238 0.268) 4.083 5.526 ( -1.078 0.768 0.146) 1.332 5.708 ( -3.023 -2.379 0.201) 3.852 5.784 ( 0.413 -0.556 0.446) 0.824 5.969 ( -4.401 3.876 1.330) 6.014 6.122 ( 1.195 -0.415 0.042) 1.266 6.317 ( 3.918 -5.792 -1.855) 7.235 6.404 ( -2.692 6.458 0.442) 7.011 ======================= Grid point 72 (37/75) ======================= q-point: ( 0.35 -0.10 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -2.817 2.817 5.417) 6.724 0.964 ( -10.159 10.159 -4.493) 15.053 1.471 ( 3.777 -3.777 -2.243) 5.793 1.557 ( -3.910 3.910 4.238) 6.967 1.758 ( 1.856 -1.856 -0.885) 2.769 2.030 ( -2.287 2.287 -1.369) 3.512 2.175 ( 7.863 -7.863 0.859) 11.153 2.178 ( -2.447 2.447 4.430) 5.622 2.548 ( -3.600 3.600 -0.253) 5.097 4.013 ( -3.795 3.795 2.063) 5.749 4.744 ( 0.627 -0.627 -4.415) 4.503 4.768 ( 3.851 -3.851 0.131) 5.448 4.981 ( 1.423 -1.423 0.698) 2.130 5.389 ( -0.426 0.426 -0.444) 0.748 5.543 ( -1.340 1.340 -0.730) 2.031 5.723 ( 0.668 -0.668 -1.013) 1.385 5.777 ( 0.097 -0.097 0.765) 0.778 5.989 ( -3.697 3.697 1.883) 5.557 6.113 ( 2.257 -2.257 0.515) 3.233 6.237 ( 2.793 -2.793 -1.040) 4.085 6.491 ( -0.795 0.795 -0.323) 1.169 ======================= Grid point 74 (38/75) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 0.000 15.887 -0.000) 15.887 0.832 ( 0.000 18.311 -0.000) 18.311 1.067 ( 0.000 21.104 -0.000) 21.104 1.685 ( -0.000 -0.867 0.000) 0.867 1.817 ( 0.000 7.952 -0.000) 7.952 1.915 ( 0.000 4.325 -0.000) 4.325 2.120 ( -0.000 -8.346 0.000) 8.346 2.389 ( -0.000 -1.690 0.000) 1.690 2.452 ( 0.000 0.018 -0.000) 0.018 3.910 ( 0.000 1.212 -0.000) 1.212 4.716 ( -0.000 -6.949 0.000) 6.949 4.965 ( -0.000 -6.712 0.000) 6.712 4.969 ( -0.000 -4.950 0.000) 4.950 5.405 ( 0.000 3.311 -0.000) 3.311 5.482 ( 0.000 4.924 -0.000) 4.924 5.799 ( 0.000 2.844 -0.000) 2.844 5.811 ( 0.000 2.590 -0.000) 2.590 5.833 ( 0.000 3.343 -0.000) 3.343 6.183 ( -0.000 -5.599 0.000) 5.599 6.323 ( -0.000 -2.595 0.000) 2.595 6.429 ( 0.000 3.691 -0.000) 3.691 ======================= Grid point 75 (39/75) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -10.560 13.194 -0.000) 16.899 1.058 ( 7.219 10.614 -0.000) 12.836 1.382 ( 5.192 -1.993 0.000) 5.561 1.696 ( -6.373 9.341 -0.000) 11.308 1.885 ( -5.465 5.240 -0.000) 7.572 1.938 ( -1.374 -9.151 0.000) 9.253 2.135 ( 7.769 8.161 -0.000) 11.267 2.216 ( -9.083 -6.037 -0.000) 10.907 2.515 ( 4.751 0.456 0.000) 4.772 3.981 ( 3.615 3.182 0.000) 4.816 4.605 ( 2.508 -6.897 0.000) 7.339 4.836 ( -0.914 -2.176 0.000) 2.360 4.893 ( 1.477 -5.202 0.000) 5.407 5.448 ( -1.618 2.699 -0.000) 3.147 5.561 ( 0.514 1.465 -0.000) 1.552 5.796 ( -3.107 0.846 -0.000) 3.220 5.837 ( -3.193 3.941 -0.000) 5.072 5.969 ( 3.791 4.138 -0.000) 5.612 6.064 ( -1.271 -4.607 0.000) 4.779 6.237 ( -2.454 -3.855 0.000) 4.569 6.498 ( 1.847 1.314 0.000) 2.266 ======================= Grid point 76 (40/75) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -6.093 6.600 -0.000) 8.982 1.326 ( 2.142 4.649 -0.000) 5.119 1.384 ( 1.313 1.783 -0.000) 2.214 1.651 ( -9.216 -2.842 -0.000) 9.645 1.656 ( -9.964 -6.034 -0.000) 11.648 1.810 ( -8.979 0.063 -0.000) 8.979 1.919 ( -5.964 -3.104 -0.000) 6.723 2.418 ( 5.273 4.793 0.000) 7.126 2.628 ( 4.915 1.678 0.000) 5.194 4.174 ( 7.726 4.946 0.000) 9.174 4.571 ( 5.789 -4.630 0.000) 7.413 4.810 ( 1.084 -4.196 0.000) 4.333 4.879 ( 2.894 1.747 0.000) 3.380 5.456 ( -1.861 1.945 -0.000) 2.692 5.538 ( -1.998 -2.263 0.000) 3.018 5.737 ( -3.802 0.551 -0.000) 3.842 5.814 ( -5.451 2.343 -0.000) 5.933 5.935 ( -2.003 -5.007 0.000) 5.393 6.075 ( -4.171 2.075 -0.000) 4.658 6.180 ( 3.577 2.050 0.000) 4.123 6.535 ( 2.579 -2.255 0.000) 3.425 ======================= Grid point 77 (41/75) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -3.267 3.079 -0.000) 4.489 1.183 ( -5.886 -9.212 0.000) 10.932 1.314 ( -6.490 -4.724 -0.000) 8.028 1.474 ( -1.146 5.993 -0.000) 6.101 1.564 ( -9.669 8.499 -0.000) 12.874 1.730 ( 0.039 2.584 -0.000) 2.584 1.816 ( -5.003 0.411 -0.000) 5.020 2.491 ( 0.938 -1.070 0.000) 1.423 2.754 ( 3.457 1.003 0.000) 3.600 4.423 ( 8.923 2.042 0.000) 9.153 4.622 ( 6.052 -3.041 0.000) 6.773 4.716 ( -0.631 -5.692 0.000) 5.727 5.002 ( 2.761 2.967 -0.000) 4.053 5.419 ( -2.379 -3.197 0.000) 3.985 5.462 ( -1.059 1.054 -0.000) 1.495 5.693 ( -1.966 0.404 -0.000) 2.007 5.761 ( -3.751 1.915 -0.000) 4.211 5.784 ( -4.949 -0.133 -0.000) 4.950 6.065 ( -2.881 3.322 -0.000) 4.398 6.287 ( 1.413 2.107 -0.000) 2.537 6.519 ( 2.937 -4.063 0.000) 5.013 ======================= Grid point 83 (42/75) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 0.000 0.000 -17.719) 17.719 0.392 ( 0.000 0.000 -17.719) 17.719 0.575 ( 0.000 0.000 -26.179) 26.179 1.615 ( -0.000 -0.000 2.044) 2.044 1.615 ( -0.000 -0.000 2.044) 2.044 1.869 ( -0.000 -0.000 3.512) 3.512 2.387 ( -0.000 -0.000 1.179) 1.179 2.387 ( -0.000 -0.000 1.179) 1.179 2.440 ( -0.000 -0.000 4.375) 4.375 3.929 ( 0.000 0.000 -3.273) 3.273 4.967 ( -0.000 -0.000 6.068) 6.068 5.085 ( 0.000 0.000 -1.522) 1.522 5.085 ( 0.000 0.000 -1.522) 1.522 5.271 ( 0.000 0.000 -1.521) 1.521 5.337 ( 0.000 0.000 -1.703) 1.703 5.683 ( -0.000 -0.000 0.483) 0.483 5.683 ( -0.000 -0.000 0.483) 0.483 5.798 ( 0.000 0.000 -0.765) 0.765 5.798 ( 0.000 0.000 -0.765) 0.765 6.349 ( -0.000 -0.000 2.480) 2.480 6.878 ( 0.000 0.000 -1.611) 1.611 ======================= Grid point 86 (43/75) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 4.494 4.494 -4.097) 7.561 1.292 ( 6.552 6.552 5.867) 10.968 1.310 ( -3.907 -3.907 0.654) 5.564 1.521 ( -3.947 -3.947 0.308) 5.591 1.665 ( -4.926 -4.926 -0.403) 6.978 1.783 ( -9.809 -9.809 -1.299) 13.932 1.927 ( -4.749 -4.749 -3.973) 7.804 2.348 ( 2.806 2.806 4.732) 6.175 2.724 ( 4.920 4.920 -4.525) 8.300 4.225 ( 6.922 6.922 -1.586) 9.917 4.702 ( 0.373 0.373 0.766) 0.930 4.775 ( 1.547 1.547 4.484) 4.989 4.941 ( -0.528 -0.528 -2.477) 2.587 5.411 ( 0.920 0.920 0.690) 1.473 5.528 ( -1.926 -1.926 1.028) 2.911 5.687 ( -0.966 -0.966 0.364) 1.413 5.739 ( -2.167 -2.167 -2.362) 3.870 5.963 ( -5.305 -5.305 2.073) 7.783 6.010 ( -1.522 -1.522 -1.063) 2.400 6.237 ( 2.918 2.918 -3.811) 5.617 6.545 ( 0.962 0.962 3.319) 3.587 ======================= Grid point 87 (44/75) ======================= q-point: (-0.12 -0.12 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 1.779 1.779 -5.774) 6.299 1.223 ( -1.986 -1.986 -0.426) 2.841 1.257 ( -5.041 -5.041 2.560) 7.575 1.302 ( -5.804 -5.804 -0.257) 8.212 1.548 ( 3.786 3.786 -2.031) 5.726 1.640 ( -1.530 -1.530 -0.808) 2.309 1.774 ( -2.625 -2.625 0.878) 3.814 2.377 ( -0.396 -0.396 8.356) 8.375 2.872 ( 2.202 2.202 -5.611) 6.417 4.509 ( 7.078 7.078 -0.592) 10.027 4.747 ( -3.586 -3.586 0.385) 5.086 4.751 ( 1.293 1.293 1.277) 2.231 4.980 ( 1.913 1.913 -0.799) 2.821 5.432 ( -2.276 -2.276 -0.357) 3.238 5.466 ( 1.731 1.731 1.654) 2.955 5.653 ( -1.019 -1.019 -0.330) 1.478 5.653 ( -1.414 -1.414 -1.525) 2.515 5.747 ( -4.039 -4.039 1.068) 5.811 5.998 ( 0.236 0.236 0.675) 0.753 6.333 ( 1.481 1.481 -4.310) 4.792 6.553 ( -0.201 -0.201 3.319) 3.331 ======================= Grid point 92 (45/75) ======================= q-point: (-0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -0.000 -5.322 -8.795) 10.279 1.170 ( -0.000 -11.884 -9.082) 14.957 1.451 ( -0.000 -6.789 -8.536) 10.906 1.610 ( -0.000 -5.386 1.724) 5.655 1.738 ( -0.000 -8.110 1.768) 8.301 1.794 ( -0.000 -1.460 5.411) 5.605 2.212 ( 0.000 1.780 0.235) 1.796 2.308 ( 0.000 2.298 0.968) 2.493 2.433 ( -0.000 -1.038 1.601) 1.908 4.006 ( 0.000 -0.109 -4.252) 4.254 4.620 ( 0.000 7.643 5.623) 9.489 4.924 ( 0.000 5.295 -0.554) 5.324 4.998 ( 0.000 6.305 -0.940) 6.374 5.431 ( -0.000 -3.467 -0.595) 3.517 5.469 ( -0.000 -3.606 0.144) 3.608 5.711 ( -0.000 -2.479 1.237) 2.771 5.816 ( -0.000 -2.908 0.809) 3.019 5.927 ( -0.000 -5.513 -0.453) 5.532 6.016 ( -0.000 -5.925 1.096) 6.026 6.245 ( -0.000 1.293 3.195) 3.447 6.621 ( 0.000 10.482 -4.562) 11.432 ======================= Grid point 93 (46/75) ======================= q-point: (-0.36 -0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 1.719 -1.719 -12.015) 12.259 0.809 ( 1.797 -1.797 -14.856) 15.072 1.412 ( 11.509 -11.509 -11.672) 20.029 1.506 ( -1.933 1.933 4.173) 4.989 1.717 ( 7.069 -7.069 3.729) 10.670 1.760 ( -0.593 0.593 3.901) 3.990 2.256 ( -1.074 1.074 2.402) 2.842 2.342 ( -1.414 1.414 1.058) 2.263 2.402 ( 1.904 -1.904 1.995) 3.352 4.012 ( 0.253 -0.253 -4.499) 4.513 4.715 ( -3.666 3.666 6.910) 8.638 4.999 ( -5.845 5.845 -2.129) 8.535 5.053 ( -1.778 1.778 -1.251) 2.809 5.374 ( -0.125 0.125 -0.532) 0.560 5.437 ( 3.900 -3.900 -0.213) 5.519 5.694 ( 0.848 -0.848 1.122) 1.642 5.736 ( 1.832 -1.832 1.773) 3.140 5.899 ( 3.423 -3.423 -2.649) 5.518 5.939 ( 5.520 -5.520 1.800) 8.011 6.258 ( -1.066 1.066 3.634) 3.934 6.744 ( -7.136 7.136 -4.767) 11.161 ======================= Grid point 97 (47/75) ======================= q-point: ( 0.64 -0.14 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -9.160 -2.616 5.412) 10.956 1.188 ( 0.871 0.245 -6.838) 6.898 1.300 ( -3.126 -6.710 -1.161) 7.493 1.475 ( 4.402 -2.871 0.058) 5.256 1.544 ( 7.449 -7.848 2.394) 11.082 1.692 ( 1.980 -1.258 0.689) 2.445 1.900 ( 2.036 -7.398 -0.495) 7.689 2.296 ( 0.101 -1.724 0.299) 1.752 2.864 ( -1.919 5.845 0.516) 6.173 4.377 ( -3.387 8.802 1.648) 9.574 4.624 ( 2.061 6.304 -1.356) 6.769 4.783 ( -3.850 -1.567 -1.778) 4.521 4.964 ( 1.680 3.107 1.408) 3.802 5.428 ( -1.980 -1.302 -0.448) 2.412 5.476 ( 1.294 -2.128 -0.441) 2.529 5.688 ( -0.386 -2.347 0.298) 2.397 5.755 ( -0.304 -3.815 0.967) 3.947 5.814 ( 4.460 -5.952 -1.630) 7.614 6.008 ( 1.314 -1.257 1.122) 2.137 6.398 ( -3.223 2.626 4.880) 6.411 6.444 ( 1.442 1.497 -5.201) 5.601 ======================= Grid point 101 (48/75) ======================= q-point: ( 0.40 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -0.000 -3.759 -3.275) 4.986 1.373 ( 0.000 4.351 1.412) 4.574 1.521 ( 0.000 3.985 5.620) 6.890 1.641 ( -0.000 -4.835 -0.985) 4.935 1.940 ( -0.000 -6.764 0.503) 6.783 2.154 ( -0.000 -6.749 -1.796) 6.983 2.210 ( 0.000 4.206 -1.973) 4.646 2.268 ( 0.000 0.983 -0.973) 1.383 2.313 ( 0.000 2.966 1.023) 3.137 4.088 ( 0.000 3.120 -2.146) 3.787 4.334 ( -0.000 -1.893 1.578) 2.465 4.787 ( 0.000 1.705 0.079) 1.707 4.808 ( 0.000 1.329 1.054) 1.696 5.532 ( -0.000 -0.309 0.452) 0.548 5.554 ( -0.000 -1.648 -0.018) 1.648 5.812 ( -0.000 -3.205 1.360) 3.481 5.935 ( -0.000 -2.015 -0.844) 2.184 6.003 ( 0.000 1.025 -0.519) 1.149 6.058 ( -0.000 0.403 0.866) 0.955 6.292 ( 0.000 6.978 1.542) 7.146 6.349 ( -0.000 -5.004 -2.626) 5.651 ======================= Grid point 102 (49/75) ======================= q-point: (-0.60 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 0.971 -1.866 -6.635) 6.961 1.333 ( -8.612 -5.635 -3.019) 10.726 1.471 ( -4.717 -2.483 1.581) 5.560 1.619 ( -1.578 2.425 4.223) 5.119 1.724 ( -2.835 -4.990 -0.649) 5.776 1.952 ( -1.211 -4.829 2.119) 5.410 2.182 ( -6.239 5.378 -1.206) 8.325 2.331 ( 4.883 -3.427 -0.726) 6.010 2.483 ( 8.111 -1.302 -0.246) 8.219 4.151 ( 3.625 -0.665 -5.233) 6.401 4.394 ( 2.748 3.669 5.445) 7.118 4.793 ( -3.545 3.414 0.472) 4.944 4.924 ( 3.154 4.778 -0.348) 5.736 5.461 ( -2.890 -3.525 0.247) 4.565 5.533 ( 0.405 -0.872 0.003) 0.961 5.756 ( -0.070 -2.974 0.053) 2.976 5.804 ( -4.201 -2.652 0.834) 5.037 6.020 ( 0.614 -0.071 1.246) 1.391 6.081 ( 1.107 -0.470 0.515) 1.308 6.256 ( 2.289 -6.084 -0.864) 6.557 6.455 ( -2.223 10.042 -1.205) 10.355 ======================= Grid point 103 (50/75) ======================= q-point: (-0.60 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -0.452 0.452 -7.496) 7.523 1.085 ( -0.978 0.978 -7.956) 8.076 1.349 ( -1.883 1.883 3.027) 4.032 1.619 ( -1.069 1.069 1.449) 2.094 1.694 ( 0.727 -0.727 1.582) 1.887 1.911 ( 2.752 -2.752 3.115) 4.985 2.184 ( -6.560 6.560 0.492) 9.291 2.330 ( 3.654 -3.654 -0.718) 5.217 2.550 ( 6.391 -6.391 -0.820) 9.076 4.184 ( 3.394 -3.394 -5.529) 7.322 4.479 ( -0.071 0.071 6.618) 6.618 4.788 ( -5.626 5.626 -0.635) 7.982 5.026 ( -0.695 0.695 -0.734) 1.226 5.368 ( 0.184 -0.184 0.355) 0.441 5.530 ( 0.576 -0.576 -0.084) 0.818 5.687 ( -0.301 0.301 0.424) 0.600 5.769 ( 1.127 -1.127 0.574) 1.694 6.028 ( -1.811 1.811 0.536) 2.616 6.079 ( 3.587 -3.587 1.607) 5.321 6.215 ( 4.005 -4.005 -0.438) 5.680 6.541 ( -7.030 7.030 -1.799) 10.104 ======================= Grid point 110 (51/75) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 0.000 12.487 -0.000) 12.487 1.138 ( 0.000 13.368 -0.000) 13.368 1.281 ( 0.000 0.005 -0.000) 0.005 1.771 ( 0.000 11.474 -0.000) 11.474 1.951 ( -0.000 -8.691 0.000) 8.691 1.978 ( 0.000 8.072 -0.000) 8.072 2.014 ( 0.000 4.940 -0.000) 4.940 2.338 ( -0.000 -3.594 0.000) 3.594 2.436 ( -0.000 -1.766 0.000) 1.766 3.945 ( 0.000 2.543 -0.000) 2.543 4.579 ( -0.000 -7.196 0.000) 7.196 4.851 ( -0.000 -4.853 0.000) 4.853 4.872 ( -0.000 -4.679 0.000) 4.679 5.466 ( 0.000 2.833 -0.000) 2.833 5.554 ( 0.000 2.478 -0.000) 2.478 5.833 ( 0.000 1.082 -0.000) 1.082 5.885 ( 0.000 5.188 -0.000) 5.188 5.910 ( 0.000 3.682 -0.000) 3.682 6.077 ( -0.000 -4.864 0.000) 4.864 6.261 ( -0.000 -3.661 0.000) 3.661 6.480 ( 0.000 1.174 -0.000) 1.174 ======================= Grid point 111 (52/75) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -5.363 0.546 -0.000) 5.391 1.244 ( 4.425 8.375 -0.000) 9.472 1.366 ( 1.324 3.286 -0.000) 3.543 1.754 ( -3.299 -9.394 0.000) 9.957 1.873 ( -10.369 7.664 -0.000) 12.894 1.977 ( -6.207 3.809 -0.000) 7.283 2.078 ( -11.345 -7.943 -0.000) 13.849 2.290 ( 7.912 7.480 0.000) 10.888 2.513 ( 7.305 -0.865 0.000) 7.356 4.054 ( 4.404 4.458 -0.000) 6.266 4.477 ( 3.640 -6.327 0.000) 7.299 4.790 ( 0.727 -3.164 0.000) 3.247 4.828 ( 2.200 -0.536 0.000) 2.264 5.494 ( -1.603 1.881 -0.000) 2.471 5.566 ( -0.991 -0.782 -0.000) 1.263 5.805 ( -2.907 -0.119 -0.000) 2.909 5.904 ( -3.556 1.704 -0.000) 3.943 5.974 ( -2.386 -1.889 -0.000) 3.044 6.080 ( 3.932 5.136 -0.000) 6.468 6.170 ( -2.571 -2.199 -0.000) 3.383 6.487 ( 2.101 -2.549 0.000) 3.303 ======================= Grid point 112 (53/75) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -2.344 0.884 -0.000) 2.506 1.333 ( -7.448 -9.000 0.000) 11.682 1.423 ( -2.783 0.349 -0.000) 2.805 1.493 ( -2.449 0.980 -0.000) 2.638 1.745 ( -6.058 -0.512 -0.000) 6.079 1.786 ( -9.646 5.101 -0.000) 10.912 1.927 ( -6.131 2.640 -0.000) 6.675 2.461 ( 2.389 -0.323 0.000) 2.411 2.656 ( 6.787 0.892 0.000) 6.845 4.263 ( 7.291 4.190 0.000) 8.409 4.484 ( 7.349 -4.561 0.000) 8.650 4.731 ( -0.790 -3.206 0.000) 3.302 4.930 ( 4.231 3.168 0.000) 5.286 5.468 ( -2.440 -2.555 0.000) 3.533 5.503 ( -2.573 0.616 -0.000) 2.646 5.745 ( -3.239 -0.283 -0.000) 3.251 5.814 ( -1.939 -3.497 0.000) 3.999 5.887 ( -5.613 2.305 -0.000) 6.068 6.122 ( -2.007 1.506 -0.000) 2.509 6.251 ( 1.617 5.904 -0.000) 6.122 6.460 ( 3.113 -5.283 0.000) 6.132 ======================= Grid point 113 (54/75) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -3.136 3.136 -0.000) 4.435 1.079 ( 0.552 -0.552 0.000) 0.780 1.269 ( -0.863 0.863 -0.000) 1.221 1.535 ( -1.723 1.723 -0.000) 2.437 1.728 ( -1.034 1.034 -0.000) 1.462 1.812 ( -9.882 9.882 -0.000) 13.975 1.849 ( -3.230 3.230 -0.000) 4.568 2.461 ( 1.831 -1.831 0.000) 2.590 2.739 ( 2.731 -2.731 0.000) 3.862 4.401 ( 3.571 -3.571 0.000) 5.050 4.543 ( 7.018 -7.018 0.000) 9.924 4.656 ( -1.257 1.257 -0.000) 1.778 5.030 ( 0.294 -0.294 0.000) 0.416 5.380 ( 0.477 -0.477 0.000) 0.674 5.492 ( -1.925 1.925 -0.000) 2.722 5.678 ( 0.223 -0.223 0.000) 0.315 5.784 ( -0.525 0.525 -0.000) 0.743 5.854 ( -5.214 5.214 -0.000) 7.374 6.120 ( -1.704 1.704 -0.000) 2.410 6.332 ( -2.882 2.882 -0.000) 4.075 6.430 ( 4.900 -4.900 0.000) 6.930 ======================= Grid point 130 (55/75) ======================= q-point: (-0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 0.000 1.524 -15.341) 15.416 0.912 ( -0.000 -13.727 -11.973) 18.215 1.242 ( -0.000 -11.707 -17.159) 20.773 1.565 ( -0.000 -1.296 4.314) 4.504 1.604 ( -0.000 -5.353 3.723) 6.520 1.771 ( -0.000 -0.470 4.641) 4.664 2.269 ( 0.000 3.517 4.461) 5.680 2.344 ( 0.000 1.344 1.231) 1.822 2.392 ( -0.000 -2.681 2.025) 3.360 4.011 ( 0.000 0.492 -4.588) 4.614 4.753 ( 0.000 5.650 6.926) 8.938 5.037 ( 0.000 6.268 -1.553) 6.457 5.100 ( 0.000 3.474 -2.177) 4.100 5.379 ( -0.000 -3.978 -0.404) 3.998 5.387 ( -0.000 -2.322 -1.258) 2.641 5.675 ( -0.000 -1.301 1.316) 1.850 5.733 ( -0.000 -5.710 2.597) 6.273 5.844 ( -0.000 -2.259 -1.644) 2.794 5.891 ( -0.000 -5.966 -0.869) 6.029 6.268 ( -0.000 0.911 3.796) 3.904 6.820 ( 0.000 9.169 -4.095) 10.042 ======================= Grid point 135 (56/75) ======================= q-point: ( 0.69 -0.19 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( -3.038 3.038 4.993) 6.588 1.161 ( 2.902 -2.902 -6.453) 7.648 1.217 ( 0.818 -0.818 -0.718) 1.362 1.323 ( 7.939 -7.939 1.401) 11.314 1.561 ( -4.454 4.454 -0.645) 6.332 1.677 ( 1.081 -1.081 2.802) 3.192 1.764 ( 5.424 -5.424 -1.281) 7.777 2.267 ( 0.972 -0.972 -0.029) 1.375 2.939 ( -1.980 1.980 0.209) 2.808 4.528 ( -5.796 5.796 1.242) 8.290 4.714 ( -1.022 1.022 -2.035) 2.496 4.744 ( 0.656 -0.656 0.142) 0.939 4.998 ( -0.540 0.540 0.809) 1.112 5.428 ( -0.890 0.890 -1.630) 2.060 5.445 ( 0.823 -0.823 0.926) 1.487 5.662 ( 1.027 -1.027 0.358) 1.496 5.681 ( 2.475 -2.475 0.757) 3.581 5.724 ( 2.799 -2.799 -0.962) 4.073 5.992 ( 0.426 -0.426 0.342) 0.692 6.440 ( -1.651 1.651 5.115) 5.623 6.458 ( 0.119 -0.119 -5.247) 5.249 ======================= Grid point 139 (57/75) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 0.000 -1.820 -7.901) 8.108 1.414 ( -0.000 -0.949 -1.113) 1.462 1.530 ( -0.000 -2.784 2.705) 3.881 1.626 ( 0.000 3.076 4.002) 5.048 1.772 ( -0.000 -10.150 1.307) 10.233 1.993 ( -0.000 -9.445 -4.834) 10.610 2.205 ( -0.000 -3.755 2.632) 4.585 2.283 ( 0.000 2.516 -2.147) 3.308 2.395 ( 0.000 2.424 0.794) 2.551 4.114 ( 0.000 -0.137 -5.299) 5.301 4.368 ( 0.000 4.971 5.596) 7.485 4.842 ( 0.000 3.951 -0.183) 3.955 4.879 ( 0.000 5.916 0.376) 5.928 5.502 ( -0.000 -3.090 0.058) 3.090 5.517 ( -0.000 -1.807 0.189) 1.817 5.751 ( -0.000 -3.033 0.399) 3.059 5.876 ( -0.000 -3.836 -0.558) 3.877 5.972 ( -0.000 -3.108 2.971) 4.300 6.087 ( 0.000 1.142 -0.613) 1.296 6.233 ( -0.000 -5.795 -0.083) 5.796 6.478 ( 0.000 11.033 -1.642) 11.154 ======================= Grid point 140 (58/75) ======================= q-point: (-0.54 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 1.237 1.517 -11.161) 11.331 1.205 ( -9.143 -6.628 -7.358) 13.478 1.423 ( -4.868 -2.259 3.439) 6.374 1.619 ( 1.322 -2.808 2.023) 3.705 1.679 ( 0.864 -0.085 3.216) 3.331 1.842 ( 3.629 -6.385 -0.865) 7.395 2.222 ( 5.581 -3.099 1.894) 6.659 2.287 ( -2.520 1.448 0.671) 2.983 2.440 ( 4.142 -3.042 -0.405) 5.155 4.128 ( 2.133 -1.176 -5.153) 5.700 4.483 ( -0.397 4.929 6.333) 8.035 4.898 ( -4.695 7.203 -0.909) 8.646 5.020 ( 0.613 4.581 -0.721) 4.678 5.396 ( -2.518 -2.629 0.241) 3.648 5.504 ( 1.987 -2.306 -0.225) 3.053 5.703 ( -0.221 -2.149 0.212) 2.171 5.756 ( -0.982 -2.673 1.162) 3.076 5.980 ( 5.221 -3.074 1.095) 6.157 6.049 ( 0.328 -4.338 -1.366) 4.560 6.176 ( 0.406 -1.093 2.220) 2.508 6.654 ( -4.362 10.018 -2.460) 11.200 ======================= Grid point 148 (59/75) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 0.000 9.237 -0.000) 9.237 1.196 ( -0.000 -5.857 0.000) 5.857 1.346 ( 0.000 8.228 -0.000) 8.228 1.785 ( -0.000 -8.136 0.000) 8.136 1.980 ( 0.000 4.852 -0.000) 4.852 2.116 ( 0.000 8.008 -0.000) 8.008 2.125 ( 0.000 6.852 -0.000) 6.852 2.258 ( -0.000 -4.276 0.000) 4.276 2.381 ( -0.000 -3.910 0.000) 3.910 4.011 ( 0.000 4.374 -0.000) 4.374 4.441 ( -0.000 -7.061 0.000) 7.061 4.785 ( -0.000 -1.870 0.000) 1.870 4.804 ( -0.000 -2.140 0.000) 2.140 5.510 ( 0.000 1.634 -0.000) 1.634 5.576 ( -0.000 -0.121 0.000) 0.121 5.835 ( -0.000 -1.106 0.000) 1.106 5.953 ( 0.000 0.447 -0.000) 0.447 5.997 ( 0.000 5.140 -0.000) 5.140 6.026 ( 0.000 0.128 -0.000) 0.128 6.198 ( -0.000 -1.652 0.000) 1.652 6.465 ( -0.000 -2.789 0.000) 2.789 ======================= Grid point 149 (60/75) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( -1.801 -1.079 -0.000) 2.100 1.364 ( 2.621 3.218 -0.000) 4.150 1.453 ( -0.928 3.550 -0.000) 3.670 1.587 ( -5.540 -6.659 0.000) 8.662 1.898 ( -5.855 -7.762 0.000) 9.722 1.966 ( -11.061 -1.104 -0.000) 11.116 2.077 ( -9.449 6.715 -0.000) 11.591 2.391 ( 5.054 1.486 0.000) 5.268 2.489 ( 10.578 -0.729 0.000) 10.603 4.153 ( 3.922 5.810 -0.000) 7.010 4.363 ( 4.748 -5.481 0.000) 7.252 4.751 ( -1.455 -0.336 -0.000) 1.493 4.852 ( 3.710 2.744 0.000) 4.615 5.509 ( -1.665 -0.985 -0.000) 1.935 5.543 ( -1.317 -0.930 -0.000) 1.613 5.791 ( -0.951 -1.247 0.000) 1.568 5.870 ( -4.434 -3.912 -0.000) 5.913 5.984 ( -3.857 1.712 -0.000) 4.220 6.099 ( 3.764 -1.727 0.000) 4.141 6.258 ( -1.631 9.249 -0.000) 9.391 6.405 ( 2.391 -5.558 0.000) 6.050 ======================= Grid point 150 (61/75) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( -1.005 4.118 -0.000) 4.239 1.162 ( -8.076 -6.374 -0.000) 10.288 1.355 ( -6.734 -4.517 -0.000) 8.109 1.561 ( -1.030 2.690 -0.000) 2.881 1.703 ( 1.182 -1.645 0.000) 2.025 1.885 ( -1.555 1.502 -0.000) 2.162 2.030 ( -10.038 8.064 -0.000) 12.876 2.420 ( 2.733 -3.571 0.000) 4.497 2.645 ( 6.972 -2.398 0.000) 7.373 4.326 ( 3.647 1.836 0.000) 4.083 4.393 ( 7.611 -4.583 0.000) 8.884 4.713 ( -3.798 1.826 -0.000) 4.214 4.994 ( 3.087 3.149 -0.000) 4.409 5.402 ( -2.455 -3.295 0.000) 4.109 5.525 ( -1.219 0.952 -0.000) 1.547 5.706 ( -3.115 -2.579 -0.000) 4.044 5.779 ( 0.827 -0.569 0.000) 1.004 5.953 ( -4.649 3.791 -0.000) 5.998 6.116 ( 2.021 -1.877 0.000) 2.758 6.337 ( 4.224 -5.716 0.000) 7.107 6.404 ( -3.875 7.782 -0.000) 8.693 ======================= Grid point 168 (62/75) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 0.000 0.000 -15.083) 15.083 0.744 ( 0.000 0.000 -15.083) 15.083 1.102 ( 0.000 0.000 -22.820) 22.820 1.549 ( -0.000 -0.000 4.165) 4.165 1.549 ( -0.000 -0.000 4.165) 4.165 1.771 ( -0.000 -0.000 5.275) 5.275 2.314 ( -0.000 -0.000 7.177) 7.177 2.357 ( -0.000 -0.000 1.492) 1.492 2.357 ( -0.000 -0.000 1.492) 1.492 4.017 ( 0.000 0.000 -4.647) 4.647 4.813 ( -0.000 -0.000 7.811) 7.811 5.127 ( 0.000 0.000 -2.223) 2.223 5.127 ( 0.000 0.000 -2.223) 2.223 5.297 ( 0.000 0.000 -0.808) 0.808 5.387 ( 0.000 0.000 -2.832) 2.832 5.662 ( -0.000 -0.000 1.482) 1.482 5.662 ( -0.000 -0.000 1.482) 1.482 5.826 ( 0.000 0.000 -1.757) 1.757 5.826 ( 0.000 0.000 -1.757) 1.757 6.277 ( -0.000 -0.000 3.922) 3.922 6.920 ( 0.000 0.000 -2.149) 2.149 ======================= Grid point 177 (63/75) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 0.000 0.985 -12.936) 12.974 1.327 ( -0.000 -7.700 -5.104) 9.238 1.490 ( -0.000 -1.528 3.638) 3.946 1.574 ( -0.000 -9.281 2.840) 9.706 1.673 ( -0.000 1.054 4.838) 4.952 1.804 ( -0.000 -9.787 -7.571) 12.374 2.143 ( -0.000 -2.074 5.300) 5.691 2.317 ( 0.000 1.037 -0.946) 1.404 2.400 ( -0.000 -1.505 1.259) 1.962 4.107 ( 0.000 -0.221 -4.895) 4.900 4.489 ( 0.000 6.777 6.050) 9.085 4.940 ( 0.000 6.094 -0.645) 6.128 5.020 ( 0.000 8.058 -0.998) 8.120 5.436 ( -0.000 -3.283 0.030) 3.283 5.470 ( -0.000 -3.193 -0.128) 3.196 5.696 ( -0.000 -2.699 0.317) 2.717 5.791 ( -0.000 -5.051 1.254) 5.204 5.909 ( -0.000 -2.856 1.015) 3.031 6.044 ( -0.000 -5.775 -2.349) 6.234 6.176 ( -0.000 0.163 3.099) 3.103 6.698 ( 0.000 11.194 -2.549) 11.481 ======================= Grid point 178 (64/75) ======================= q-point: (-0.49 -0.26 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -0.088 0.088 -10.054) 10.055 1.117 ( 0.607 -0.607 -13.132) 13.160 1.409 ( -1.240 1.240 4.853) 5.161 1.539 ( 5.214 -5.214 2.940) 7.939 1.675 ( 0.315 -0.315 3.587) 3.615 1.714 ( 6.583 -6.583 -6.368) 11.279 2.156 ( 2.534 -2.534 6.185) 7.148 2.319 ( -1.123 1.123 0.906) 1.829 2.381 ( 2.546 -2.546 0.176) 3.605 4.112 ( 0.467 -0.467 -4.456) 4.505 4.568 ( -3.588 3.588 6.169) 7.988 5.044 ( -6.319 6.319 -1.842) 9.124 5.079 ( -2.198 2.198 -0.954) 3.252 5.382 ( -1.229 1.229 -0.183) 1.748 5.443 ( 3.781 -3.781 -0.340) 5.358 5.677 ( 1.039 -1.039 0.484) 1.546 5.699 ( 2.539 -2.539 1.486) 3.885 5.924 ( 3.325 -3.325 0.099) 4.703 5.950 ( 3.776 -3.776 -1.973) 5.692 6.182 ( -0.689 0.689 3.077) 3.228 6.819 ( -6.485 6.485 -2.350) 9.468 ======================= Grid point 186 (65/75) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -0.000 -2.065 0.000) 2.065 1.328 ( 0.000 5.819 -0.000) 5.819 1.459 ( 0.000 3.553 -0.000) 3.553 1.646 ( -0.000 -5.910 0.000) 5.910 1.940 ( -0.000 -6.698 0.000) 6.698 2.177 ( -0.000 -4.308 0.000) 4.308 2.232 ( 0.000 3.308 -0.000) 3.308 2.289 ( -0.000 -4.786 0.000) 4.786 2.292 ( 0.000 7.661 -0.000) 7.661 4.115 ( 0.000 6.450 -0.000) 6.450 4.315 ( -0.000 -5.772 0.000) 5.772 4.787 ( 0.000 2.240 -0.000) 2.240 4.794 ( 0.000 1.095 -0.000) 1.095 5.527 ( 0.000 0.093 -0.000) 0.093 5.554 ( -0.000 -2.051 0.000) 2.051 5.797 ( -0.000 -2.447 0.000) 2.447 5.947 ( -0.000 -0.694 0.000) 0.694 5.998 ( -0.000 -4.347 0.000) 4.347 6.054 ( 0.000 2.067 -0.000) 2.067 6.277 ( 0.000 8.621 -0.000) 8.621 6.379 ( -0.000 -5.412 0.000) 5.412 ======================= Grid point 187 (66/75) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -0.849 3.450 -0.000) 3.553 1.325 ( -6.829 -5.882 -0.000) 9.012 1.455 ( -2.616 -2.360 -0.000) 3.523 1.570 ( -0.592 2.691 -0.000) 2.756 1.739 ( -3.729 -7.654 0.000) 8.514 1.924 ( -4.517 -3.131 -0.000) 5.496 2.197 ( -7.080 5.101 -0.000) 8.727 2.333 ( 6.999 -5.770 0.000) 9.071 2.489 ( 7.989 -0.634 0.000) 8.014 4.267 ( 3.465 -1.593 0.000) 3.814 4.276 ( 3.016 3.927 -0.000) 4.952 4.788 ( -3.763 4.245 -0.000) 5.673 4.928 ( 3.471 4.943 -0.000) 6.041 5.458 ( -2.923 -3.549 0.000) 4.597 5.533 ( 0.441 -0.676 0.000) 0.807 5.757 ( 0.758 -2.510 0.000) 2.622 5.794 ( -5.227 -3.293 -0.000) 6.178 6.002 ( 1.696 -0.660 0.000) 1.820 6.076 ( -0.094 -0.116 0.000) 0.149 6.266 ( 2.906 -7.101 0.000) 7.673 6.471 ( -2.663 11.090 -0.000) 11.405 ======================= Grid point 189 (67/75) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -1.823 1.823 -0.000) 2.578 1.195 ( -3.845 3.845 -0.000) 5.438 1.303 ( -0.870 0.870 -0.000) 1.230 1.585 ( -0.160 0.160 -0.000) 0.226 1.675 ( 1.638 -1.638 0.000) 2.316 1.876 ( 1.581 -1.581 0.000) 2.236 2.177 ( -6.446 6.446 -0.000) 9.116 2.333 ( 5.474 -5.474 0.000) 7.741 2.562 ( 5.856 -5.856 0.000) 8.282 4.281 ( 4.654 -4.654 0.000) 6.582 4.371 ( -1.096 1.096 -0.000) 1.550 4.796 ( -6.046 6.046 -0.000) 8.551 5.034 ( -0.668 0.668 -0.000) 0.944 5.364 ( 0.203 -0.203 0.000) 0.287 5.531 ( 0.447 -0.447 0.000) 0.633 5.682 ( -0.277 0.277 -0.000) 0.392 5.762 ( 1.344 -1.344 0.000) 1.901 6.020 ( -2.711 2.711 -0.000) 3.834 6.060 ( 3.669 -3.669 0.000) 5.189 6.222 ( 5.209 -5.209 0.000) 7.367 6.562 ( -7.624 7.624 -0.000) 10.782 ======================= Grid point 216 (68/75) ======================= q-point: (-0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 0.000 1.469 -13.223) 13.305 1.142 ( -0.000 -9.923 -9.385) 13.658 1.450 ( -0.000 -2.676 4.659) 5.373 1.461 ( -0.000 -2.007 4.098) 4.563 1.629 ( -0.000 -7.885 -11.283) 13.765 1.673 ( -0.000 -0.599 3.965) 4.010 2.132 ( -0.000 0.509 7.862) 7.878 2.328 ( 0.000 0.248 0.366) 0.442 2.357 ( -0.000 -2.384 1.191) 2.665 4.108 ( 0.000 0.243 -4.132) 4.139 4.606 ( 0.000 4.928 6.039) 7.795 5.070 ( 0.000 7.150 -1.240) 7.257 5.147 ( 0.000 3.810 -1.891) 4.254 5.386 ( -0.000 -4.553 -0.372) 4.568 5.411 ( 0.000 0.641 -0.706) 0.953 5.649 ( -0.000 -1.970 1.001) 2.210 5.689 ( -0.000 -5.000 1.362) 5.182 5.872 ( -0.000 -1.044 -0.942) 1.406 5.924 ( -0.000 -5.604 -1.635) 5.838 6.189 ( -0.000 0.691 3.194) 3.268 6.884 ( 0.000 7.477 -2.031) 7.748 ======================= Grid point 225 (69/75) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 0.000 3.089 -0.000) 3.089 1.384 ( -0.000 -0.862 0.000) 0.862 1.475 ( -0.000 -1.404 0.000) 1.404 1.592 ( 0.000 0.689 -0.000) 0.689 1.764 ( -0.000 -10.957 0.000) 10.957 2.076 ( -0.000 -6.300 0.000) 6.300 2.149 ( -0.000 -6.784 0.000) 6.784 2.308 ( 0.000 2.094 -0.000) 2.094 2.386 ( 0.000 2.098 -0.000) 2.098 4.224 ( -0.000 -3.550 0.000) 3.550 4.255 ( 0.000 7.819 -0.000) 7.819 4.844 ( 0.000 4.080 -0.000) 4.080 4.874 ( 0.000 6.762 -0.000) 6.762 5.501 ( -0.000 -3.327 0.000) 3.327 5.514 ( -0.000 -1.389 0.000) 1.389 5.747 ( -0.000 -2.658 0.000) 2.658 5.891 ( -0.000 -6.110 0.000) 6.110 5.926 ( -0.000 -1.467 0.000) 1.467 6.095 ( 0.000 2.051 -0.000) 2.051 6.234 ( -0.000 -7.665 0.000) 7.665 6.498 ( 0.000 11.891 -0.000) 11.891 ======================= Grid point 227 (70/75) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -3.235 0.727 -0.000) 3.316 1.233 ( -3.832 0.718 -0.000) 3.898 1.389 ( -4.946 -4.067 -0.000) 6.403 1.571 ( 1.781 -4.928 0.000) 5.240 1.641 ( 1.773 -1.015 0.000) 2.043 1.861 ( -1.638 -2.899 0.000) 3.330 2.193 ( 8.954 -7.093 0.000) 11.423 2.278 ( -3.901 2.181 -0.000) 4.469 2.448 ( 5.146 -3.333 0.000) 6.131 4.205 ( 2.873 -2.515 0.000) 3.818 4.394 ( -1.105 5.820 -0.000) 5.924 4.909 ( -4.585 7.920 -0.000) 9.152 5.028 ( 0.452 4.848 -0.000) 4.869 5.393 ( -2.616 -2.575 -0.000) 3.671 5.507 ( 2.008 -2.192 0.000) 2.973 5.702 ( -0.336 -2.492 0.000) 2.515 5.742 ( -0.688 -2.737 0.000) 2.822 5.966 ( 5.049 -2.297 0.000) 5.547 6.068 ( -1.540 -3.082 0.000) 3.445 6.150 ( 2.244 -2.924 0.000) 3.686 6.681 ( -4.463 10.190 -0.000) 11.124 ======================= Grid point 256 (71/75) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 0.000 0.000 -11.421) 11.421 1.029 ( 0.000 0.000 -11.421) 11.421 1.439 ( -0.000 -0.000 6.009) 6.009 1.439 ( -0.000 -0.000 6.009) 6.009 1.535 ( 0.000 0.000 -17.384) 17.384 1.666 ( -0.000 -0.000 3.987) 3.987 2.141 ( -0.000 -0.000 8.891) 8.891 2.330 ( -0.000 -0.000 0.928) 0.928 2.330 ( -0.000 -0.000 0.928) 0.928 4.112 ( 0.000 0.000 -3.792) 3.792 4.658 ( -0.000 -0.000 6.073) 6.073 5.171 ( 0.000 0.000 -1.708) 1.708 5.171 ( 0.000 0.000 -1.708) 1.708 5.307 ( 0.000 0.000 -0.229) 0.229 5.447 ( 0.000 0.000 -2.469) 2.469 5.628 ( -0.000 -0.000 1.417) 1.417 5.628 ( -0.000 -0.000 1.417) 1.417 5.863 ( 0.000 0.000 -1.442) 1.442 5.863 ( 0.000 0.000 -1.442) 1.442 6.196 ( -0.000 -0.000 3.233) 3.233 6.961 ( 0.000 0.000 -1.441) 1.441 ======================= Grid point 267 (72/75) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 0.000 4.860 -0.000) 4.860 1.315 ( -0.000 -4.828 0.000) 4.828 1.437 ( -0.000 -2.797 0.000) 2.797 1.534 ( -0.000 -12.407 0.000) 12.407 1.620 ( 0.000 1.106 -0.000) 1.106 1.942 ( -0.000 -7.102 0.000) 7.102 2.036 ( -0.000 -4.383 0.000) 4.383 2.329 ( 0.000 0.244 -0.000) 0.244 2.385 ( -0.000 -1.682 0.000) 1.682 4.177 ( -0.000 -1.502 0.000) 1.502 4.406 ( 0.000 7.558 -0.000) 7.558 4.947 ( 0.000 6.441 -0.000) 6.441 5.032 ( 0.000 8.904 -0.000) 8.904 5.435 ( -0.000 -3.112 0.000) 3.112 5.471 ( -0.000 -3.122 0.000) 3.122 5.693 ( -0.000 -3.011 0.000) 3.011 5.776 ( -0.000 -5.710 0.000) 5.710 5.898 ( -0.000 -1.228 0.000) 1.228 6.082 ( -0.000 -7.834 0.000) 7.834 6.130 ( 0.000 1.493 -0.000) 1.493 6.725 ( 0.000 11.189 -0.000) 11.189 ======================= Grid point 269 (73/75) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -1.060 1.060 -0.000) 1.499 1.313 ( -0.957 0.957 -0.000) 1.354 1.325 ( -0.261 0.261 -0.000) 0.369 1.439 ( 7.458 -7.458 0.000) 10.547 1.631 ( 0.583 -0.583 0.000) 0.824 1.827 ( 0.612 -0.612 0.000) 0.865 2.058 ( 6.183 -6.183 0.000) 8.745 2.309 ( -1.098 1.098 -0.000) 1.553 2.381 ( 3.106 -3.106 0.000) 4.392 4.171 ( 1.109 -1.109 0.000) 1.568 4.491 ( -3.987 3.987 -0.000) 5.639 5.066 ( -6.502 6.502 -0.000) 9.195 5.090 ( -2.377 2.377 -0.000) 3.361 5.383 ( -1.666 1.666 -0.000) 2.356 5.448 ( 3.749 -3.749 0.000) 5.301 5.672 ( 1.110 -1.110 0.000) 1.570 5.681 ( 2.736 -2.736 0.000) 3.869 5.924 ( 2.523 -2.523 0.000) 3.568 5.973 ( 3.960 -3.960 0.000) 5.600 6.145 ( -0.573 0.573 -0.000) 0.811 6.844 ( -6.230 6.230 -0.000) 8.810 ======================= Grid point 308 (74/75) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( -0.000 -3.492 0.000) 3.492 1.265 ( -0.000 -2.443 0.000) 2.443 1.335 ( -0.000 -4.302 0.000) 4.302 1.371 ( -0.000 -3.517 0.000) 3.517 1.625 ( -0.000 -0.279 0.000) 0.279 1.826 ( -0.000 -4.365 0.000) 4.365 1.988 ( -0.000 -0.861 0.000) 0.861 2.325 ( -0.000 -0.447 0.000) 0.447 2.343 ( -0.000 -2.138 0.000) 2.138 4.160 ( -0.000 -0.363 0.000) 0.363 4.533 ( 0.000 5.145 -0.000) 5.145 5.084 ( 0.000 7.469 -0.000) 7.469 5.169 ( 0.000 3.804 -0.000) 3.804 5.392 ( -0.000 -5.066 0.000) 5.066 5.416 ( 0.000 2.316 -0.000) 2.316 5.637 ( -0.000 -2.456 0.000) 2.456 5.675 ( -0.000 -4.697 0.000) 4.697 5.883 ( -0.000 -0.392 0.000) 0.392 5.944 ( -0.000 -6.009 0.000) 6.009 6.151 ( 0.000 0.740 -0.000) 0.740 6.906 ( 0.000 7.005 -0.000) 7.005 ======================= Grid point 350 (75/75) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 0.000 0.000 -0.000) 0.000 1.194 ( 0.000 0.000 -0.000) 0.000 1.331 ( -0.000 -0.000 0.000) 0.000 1.331 ( -0.000 -0.000 0.000) 0.000 1.621 ( 0.000 0.000 -0.000) 0.000 1.784 ( 0.000 0.000 -0.000) 0.000 1.983 ( -0.000 -0.000 0.000) 0.000 2.320 ( 0.000 0.000 -0.000) 0.000 2.320 ( 0.000 0.000 -0.000) 0.000 4.158 ( 0.000 0.000 -0.000) 0.000 4.586 ( -0.000 -0.000 0.000) 0.000 5.191 ( 0.000 0.000 -0.000) 0.000 5.191 ( 0.000 0.000 -0.000) 0.000 5.309 ( 0.000 0.000 -0.000) 0.000 5.477 ( 0.000 0.000 -0.000) 0.000 5.611 ( 0.000 0.000 -0.000) 0.000 5.611 ( 0.000 0.000 -0.000) 0.000 5.880 ( 0.000 0.000 -0.000) 0.000 5.880 ( 0.000 0.000 -0.000) 0.000 6.158 ( 0.000 0.000 -0.000) 0.000 6.977 ( 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 3/13608 10.0 217.989 217.989 168.906 -0.000 -0.000 0.000 3/13608 20.0 74.078 74.078 59.458 -0.000 -0.000 0.000 3/13608 30.0 50.256 50.256 36.291 -0.000 -0.000 0.000 3/13608 40.0 38.313 38.313 25.845 -0.000 -0.000 0.000 3/13608 50.0 30.243 30.243 19.700 -0.000 -0.000 0.000 3/13608 60.0 24.583 24.583 15.717 -0.000 -0.000 0.000 3/13608 70.0 20.546 20.546 12.993 -0.000 -0.000 0.000 3/13608 80.0 17.594 17.594 11.045 -0.000 -0.000 0.000 3/13608 90.0 15.371 15.371 9.598 -0.000 -0.000 0.000 3/13608 100.0 13.647 13.647 8.486 -0.000 -0.000 0.000 3/13608 110.0 12.277 12.277 7.609 -0.000 -0.000 0.000 3/13608 120.0 11.162 11.162 6.899 -0.000 -0.000 0.000 3/13608 130.0 10.239 10.239 6.314 -0.000 -0.000 0.000 3/13608 140.0 9.461 9.461 5.822 -0.000 -0.000 0.000 3/13608 150.0 8.796 8.796 5.404 -0.000 -0.000 0.000 3/13608 160.0 8.222 8.222 5.043 -0.000 -0.000 0.000 3/13608 170.0 7.720 7.720 4.729 -0.000 -0.000 0.000 3/13608 180.0 7.278 7.278 4.453 -0.000 -0.000 0.000 3/13608 190.0 6.885 6.885 4.208 -0.000 -0.000 0.000 3/13608 200.0 6.533 6.533 3.989 -0.000 -0.000 0.000 3/13608 210.0 6.217 6.217 3.792 -0.000 -0.000 0.000 3/13608 220.0 5.930 5.930 3.615 -0.000 -0.000 0.000 3/13608 230.0 5.669 5.669 3.453 -0.000 -0.000 0.000 3/13608 240.0 5.431 5.431 3.306 -0.000 -0.000 0.000 3/13608 250.0 5.213 5.213 3.171 -0.000 -0.000 0.000 3/13608 260.0 5.011 5.011 3.046 -0.000 -0.000 0.000 3/13608 270.0 4.825 4.825 2.932 -0.000 -0.000 0.000 3/13608 280.0 4.653 4.653 2.825 -0.000 -0.000 0.000 3/13608 290.0 4.492 4.492 2.727 -0.000 -0.000 0.000 3/13608 300.0 4.343 4.343 2.635 -0.000 -0.000 0.000 3/13608 310.0 4.203 4.203 2.549 -0.000 -0.000 0.000 3/13608 320.0 4.072 4.072 2.468 -0.000 -0.000 0.000 3/13608 330.0 3.949 3.949 2.393 -0.000 -0.000 0.000 3/13608 340.0 3.833 3.833 2.322 -0.000 -0.000 0.000 3/13608 350.0 3.724 3.724 2.255 -0.000 -0.000 0.000 3/13608 360.0 3.622 3.622 2.192 -0.000 -0.000 0.000 3/13608 370.0 3.524 3.524 2.133 -0.000 -0.000 0.000 3/13608 380.0 3.432 3.432 2.077 -0.000 -0.000 0.000 3/13608 390.0 3.345 3.345 2.023 -0.000 -0.000 0.000 3/13608 400.0 3.262 3.262 1.972 -0.000 -0.000 0.000 3/13608 410.0 3.183 3.183 1.924 -0.000 -0.000 0.000 3/13608 420.0 3.108 3.108 1.878 -0.000 -0.000 0.000 3/13608 430.0 3.036 3.036 1.835 -0.000 -0.000 0.000 3/13608 440.0 2.968 2.968 1.793 -0.000 -0.000 0.000 3/13608 450.0 2.902 2.902 1.753 -0.000 -0.000 0.000 3/13608 460.0 2.840 2.840 1.715 -0.000 -0.000 0.000 3/13608 470.0 2.780 2.780 1.678 -0.000 -0.000 0.000 3/13608 480.0 2.722 2.722 1.643 -0.000 -0.000 0.000 3/13608 490.0 2.667 2.667 1.610 -0.000 -0.000 0.000 3/13608 500.0 2.614 2.614 1.578 -0.000 -0.000 0.000 3/13608 510.0 2.564 2.564 1.547 -0.000 -0.000 0.000 3/13608 520.0 2.515 2.515 1.517 -0.000 -0.000 0.000 3/13608 530.0 2.468 2.468 1.489 -0.000 -0.000 0.000 3/13608 540.0 2.423 2.423 1.461 -0.000 -0.000 0.000 3/13608 550.0 2.379 2.379 1.435 -0.000 -0.000 0.000 3/13608 560.0 2.337 2.337 1.409 -0.000 -0.000 0.000 3/13608 570.0 2.296 2.296 1.384 -0.000 -0.000 0.000 3/13608 580.0 2.257 2.257 1.361 -0.000 -0.000 0.000 3/13608 590.0 2.219 2.219 1.338 -0.000 -0.000 0.000 3/13608 600.0 2.182 2.182 1.315 -0.000 -0.000 0.000 3/13608 610.0 2.147 2.147 1.294 -0.000 -0.000 0.000 3/13608 620.0 2.113 2.113 1.273 -0.000 -0.000 0.000 3/13608 630.0 2.079 2.079 1.253 -0.000 -0.000 0.000 3/13608 640.0 2.047 2.047 1.233 -0.000 -0.000 0.000 3/13608 650.0 2.016 2.016 1.214 -0.000 -0.000 0.000 3/13608 660.0 1.986 1.986 1.196 -0.000 -0.000 0.000 3/13608 670.0 1.956 1.956 1.178 -0.000 -0.000 0.000 3/13608 680.0 1.928 1.928 1.161 -0.000 -0.000 0.000 3/13608 690.0 1.900 1.900 1.144 -0.000 -0.000 0.000 3/13608 700.0 1.873 1.873 1.128 -0.000 -0.000 0.000 3/13608 710.0 1.847 1.847 1.112 -0.000 -0.000 0.000 3/13608 720.0 1.822 1.822 1.097 -0.000 -0.000 0.000 3/13608 730.0 1.797 1.797 1.082 -0.000 -0.000 0.000 3/13608 740.0 1.773 1.773 1.067 -0.000 -0.000 0.000 3/13608 750.0 1.750 1.750 1.053 -0.000 -0.000 0.000 3/13608 760.0 1.727 1.727 1.039 -0.000 -0.000 0.000 3/13608 770.0 1.705 1.705 1.026 -0.000 -0.000 0.000 3/13608 780.0 1.683 1.683 1.013 -0.000 -0.000 0.000 3/13608 790.0 1.662 1.662 1.000 -0.000 -0.000 0.000 3/13608 800.0 1.641 1.641 0.987 -0.000 -0.000 0.000 3/13608 810.0 1.621 1.621 0.975 -0.000 -0.000 0.000 3/13608 820.0 1.602 1.602 0.963 -0.000 -0.000 0.000 3/13608 830.0 1.582 1.582 0.952 -0.000 -0.000 0.000 3/13608 840.0 1.564 1.564 0.941 -0.000 -0.000 0.000 3/13608 850.0 1.545 1.545 0.930 -0.000 -0.000 0.000 3/13608 860.0 1.528 1.528 0.919 -0.000 -0.000 0.000 3/13608 870.0 1.510 1.510 0.908 -0.000 -0.000 0.000 3/13608 880.0 1.493 1.493 0.898 -0.000 -0.000 0.000 3/13608 890.0 1.477 1.477 0.888 -0.000 -0.000 0.000 3/13608 900.0 1.460 1.460 0.878 -0.000 -0.000 0.000 3/13608 910.0 1.444 1.444 0.868 -0.000 -0.000 0.000 3/13608 920.0 1.429 1.429 0.859 -0.000 -0.000 0.000 3/13608 930.0 1.414 1.414 0.850 -0.000 -0.000 0.000 3/13608 940.0 1.399 1.399 0.841 -0.000 -0.000 0.000 3/13608 950.0 1.384 1.384 0.832 -0.000 -0.000 0.000 3/13608 960.0 1.370 1.370 0.823 -0.000 -0.000 0.000 3/13608 970.0 1.356 1.356 0.815 -0.000 -0.000 0.000 3/13608 980.0 1.342 1.342 0.807 -0.000 -0.000 0.000 3/13608 990.0 1.329 1.329 0.799 -0.000 -0.000 0.000 3/13608 1000.0 1.315 1.315 0.791 -0.000 -0.000 0.000 3/13608 Thermal conductivity related properties were written into "kappa-m1972.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:11:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|