----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 00:04:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31m (162) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.911499098866493 0.000000000000000 0.000000000000000 b -3.955749549433246 6.851559201636077 0.000000000000000 c 0.000000000000000 0.000000000000000 7.346666360000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 *2 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 3 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 *4 I 0.36136213365332 0.36136213365332 0.74244494740179 126.904 5 I 0.63863786634668 0.63863786634668 0.25755505259821 126.904 6 I 0.63863786634668 0.00000000000000 0.74244494740179 126.904 7 I 0.36136213365332 0.00000000000000 0.25755505259821 126.904 8 I 0.00000000000000 0.36136213365332 0.25755505259821 126.904 9 I 0.00000000000000 0.63863786634668 0.74244494740179 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.911499098866493 0.000000000000000 0.000000000000000 b -3.955749549433246 6.851559201636077 0.000000000000000 c 0.000000000000000 0.000000000000000 7.346666360000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 *2 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 2 3 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 3 *4 I 0.36136213365332 0.36136213365332 0.74244494740179 126.904 > 4 5 I 0.63863786634668 0.63863786634668 0.25755505259821 126.904 > 5 6 I 0.63863786634668 0.00000000000000 0.74244494740179 126.904 > 6 7 I 0.36136213365332 0.00000000000000 0.25755505259821 126.904 > 7 8 I 0.00000000000000 0.36136213365332 0.25755505259821 126.904 > 8 9 I 0.00000000000000 0.63863786634668 0.74244494740179 126.904 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.822998197732986 0.000000000000000 0.000000000000000 b -7.911499098866492 13.703118403272153 0.000000000000000 c 0.000000000000000 0.000000000000000 22.039999080000001 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.33333333333333 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.33333333333333 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.33333333333333 137.327 > 1 8 Ba 0.50000000000000 0.50000000000000 0.33333333333333 137.327 > 1 9 Ba 0.00000000000000 0.00000000000000 0.66666666666667 137.327 > 1 10 Ba 0.50000000000000 0.00000000000000 0.66666666666667 137.327 > 1 11 Ba 0.00000000000000 0.50000000000000 0.66666666666667 137.327 > 1 12 Ba 0.50000000000000 0.50000000000000 0.66666666666667 137.327 > 1 *13 Ca 0.16666666666667 0.33333333333333 0.16666666666667 40.078 > 2 14 Ca 0.66666666666667 0.33333333333333 0.16666666666667 40.078 > 2 15 Ca 0.16666666666667 0.83333333333333 0.16666666666667 40.078 > 2 16 Ca 0.66666666666667 0.83333333333333 0.16666666666667 40.078 > 2 17 Ca 0.16666666666667 0.33333333333333 0.50000000000000 40.078 > 2 18 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 2 19 Ca 0.16666666666667 0.83333333333333 0.50000000000000 40.078 > 2 20 Ca 0.66666666666667 0.83333333333333 0.50000000000000 40.078 > 2 21 Ca 0.16666666666667 0.33333333333333 0.83333333333333 40.078 > 2 22 Ca 0.66666666666667 0.33333333333333 0.83333333333333 40.078 > 2 23 Ca 0.16666666666667 0.83333333333333 0.83333333333333 40.078 > 2 24 Ca 0.66666666666667 0.83333333333333 0.83333333333333 40.078 > 2 25 Ca 0.33333333333333 0.16666666666667 0.16666666666667 40.078 > 3 26 Ca 0.83333333333333 0.16666666666667 0.16666666666667 40.078 > 3 27 Ca 0.33333333333333 0.66666666666667 0.16666666666667 40.078 > 3 28 Ca 0.83333333333333 0.66666666666667 0.16666666666667 40.078 > 3 29 Ca 0.33333333333333 0.16666666666667 0.50000000000000 40.078 > 3 30 Ca 0.83333333333333 0.16666666666667 0.50000000000000 40.078 > 3 31 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 3 32 Ca 0.83333333333333 0.66666666666667 0.50000000000000 40.078 > 3 33 Ca 0.33333333333333 0.16666666666667 0.83333333333333 40.078 > 3 34 Ca 0.83333333333333 0.16666666666667 0.83333333333333 40.078 > 3 35 Ca 0.33333333333333 0.66666666666667 0.83333333333333 40.078 > 3 36 Ca 0.83333333333333 0.66666666666667 0.83333333333333 40.078 > 3 *37 I 0.18068106682666 0.18068106682666 0.24748164913393 126.904 > 4 38 I 0.68068106682666 0.18068106682666 0.24748164913393 126.904 > 4 39 I 0.18068106682666 0.68068106682666 0.24748164913393 126.904 > 4 40 I 0.68068106682666 0.68068106682666 0.24748164913393 126.904 > 4 41 I 0.18068106682666 0.18068106682666 0.58081498246726 126.904 > 4 42 I 0.68068106682666 0.18068106682666 0.58081498246726 126.904 > 4 43 I 0.18068106682666 0.68068106682666 0.58081498246726 126.904 > 4 44 I 0.68068106682666 0.68068106682666 0.58081498246726 126.904 > 4 45 I 0.18068106682666 0.18068106682666 0.91414831580060 126.904 > 4 46 I 0.68068106682666 0.18068106682666 0.91414831580060 126.904 > 4 47 I 0.18068106682666 0.68068106682666 0.91414831580060 126.904 > 4 48 I 0.68068106682666 0.68068106682666 0.91414831580060 126.904 > 4 49 I 0.31931893317334 0.31931893317334 0.08585168419940 126.904 > 5 50 I 0.81931893317334 0.31931893317334 0.08585168419940 126.904 > 5 51 I 0.31931893317334 0.81931893317334 0.08585168419940 126.904 > 5 52 I 0.81931893317334 0.81931893317334 0.08585168419940 126.904 > 5 53 I 0.31931893317334 0.31931893317334 0.41918501753274 126.904 > 5 54 I 0.81931893317334 0.31931893317334 0.41918501753274 126.904 > 5 55 I 0.31931893317334 0.81931893317334 0.41918501753274 126.904 > 5 56 I 0.81931893317334 0.81931893317334 0.41918501753274 126.904 > 5 57 I 0.31931893317334 0.31931893317334 0.75251835086607 126.904 > 5 58 I 0.81931893317334 0.31931893317334 0.75251835086607 126.904 > 5 59 I 0.31931893317334 0.81931893317334 0.75251835086607 126.904 > 5 60 I 0.81931893317334 0.81931893317334 0.75251835086607 126.904 > 5 61 I 0.31931893317334 0.00000000000000 0.24748164913393 126.904 > 6 62 I 0.81931893317334 0.00000000000000 0.24748164913393 126.904 > 6 63 I 0.31931893317334 0.50000000000000 0.24748164913393 126.904 > 6 64 I 0.81931893317334 0.50000000000000 0.24748164913393 126.904 > 6 65 I 0.31931893317334 0.00000000000000 0.58081498246726 126.904 > 6 66 I 0.81931893317334 0.00000000000000 0.58081498246726 126.904 > 6 67 I 0.31931893317334 0.50000000000000 0.58081498246726 126.904 > 6 68 I 0.81931893317334 0.50000000000000 0.58081498246726 126.904 > 6 69 I 0.31931893317334 0.00000000000000 0.91414831580060 126.904 > 6 70 I 0.81931893317334 0.00000000000000 0.91414831580060 126.904 > 6 71 I 0.31931893317334 0.50000000000000 0.91414831580060 126.904 > 6 72 I 0.81931893317334 0.50000000000000 0.91414831580060 126.904 > 6 73 I 0.18068106682666 0.00000000000000 0.08585168419940 126.904 > 7 74 I 0.68068106682666 0.00000000000000 0.08585168419940 126.904 > 7 75 I 0.18068106682666 0.50000000000000 0.08585168419940 126.904 > 7 76 I 0.68068106682666 0.50000000000000 0.08585168419940 126.904 > 7 77 I 0.18068106682666 0.00000000000000 0.41918501753274 126.904 > 7 78 I 0.68068106682666 0.00000000000000 0.41918501753274 126.904 > 7 79 I 0.18068106682666 0.50000000000000 0.41918501753274 126.904 > 7 80 I 0.68068106682666 0.50000000000000 0.41918501753274 126.904 > 7 81 I 0.18068106682666 0.00000000000000 0.75251835086607 126.904 > 7 82 I 0.68068106682666 0.00000000000000 0.75251835086607 126.904 > 7 83 I 0.18068106682666 0.50000000000000 0.75251835086607 126.904 > 7 84 I 0.68068106682666 0.50000000000000 0.75251835086607 126.904 > 7 85 I 0.00000000000000 0.18068106682666 0.08585168419940 126.904 > 8 86 I 0.50000000000000 0.18068106682666 0.08585168419940 126.904 > 8 87 I 0.00000000000000 0.68068106682666 0.08585168419940 126.904 > 8 88 I 0.50000000000000 0.68068106682666 0.08585168419940 126.904 > 8 89 I 0.00000000000000 0.18068106682666 0.41918501753274 126.904 > 8 90 I 0.50000000000000 0.18068106682666 0.41918501753274 126.904 > 8 91 I 0.00000000000000 0.68068106682666 0.41918501753274 126.904 > 8 92 I 0.50000000000000 0.68068106682666 0.41918501753274 126.904 > 8 93 I 0.00000000000000 0.18068106682666 0.75251835086607 126.904 > 8 94 I 0.50000000000000 0.18068106682666 0.75251835086607 126.904 > 8 95 I 0.00000000000000 0.68068106682666 0.75251835086607 126.904 > 8 96 I 0.50000000000000 0.68068106682666 0.75251835086607 126.904 > 8 97 I 0.00000000000000 0.31931893317334 0.24748164913393 126.904 > 9 98 I 0.50000000000000 0.31931893317334 0.24748164913393 126.904 > 9 99 I 0.00000000000000 0.81931893317334 0.24748164913393 126.904 > 9 100 I 0.50000000000000 0.81931893317334 0.24748164913393 126.904 > 9 101 I 0.00000000000000 0.31931893317334 0.58081498246726 126.904 > 9 102 I 0.50000000000000 0.31931893317334 0.58081498246726 126.904 > 9 103 I 0.00000000000000 0.81931893317334 0.58081498246726 126.904 > 9 104 I 0.50000000000000 0.81931893317334 0.58081498246726 126.904 > 9 105 I 0.00000000000000 0.31931893317334 0.91414831580060 126.904 > 9 106 I 0.50000000000000 0.31931893317334 0.91414831580060 126.904 > 9 107 I 0.00000000000000 0.81931893317334 0.91414831580060 126.904 > 9 108 I 0.50000000000000 0.81931893317334 0.91414831580060 126.904 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7654188 0.0000000 0.0000000 0.0000000 3.7654188 0.0000000 0.0000000 0.0000000 3.7088774 -------------------------- Born effective charges -------------------------- 1 Ba 2.7798180 0.0000000 -0.0000000 0.0000000 2.7798180 0.0000000 -0.0000000 -0.0000000 2.8365137 2 Ca 2.4167042 0.0000000 -0.0000000 0.0000000 2.4167042 0.0000000 -0.0000000 -0.0000000 2.1174057 3 Ca 2.4167042 0.0000000 -0.0000000 0.0000000 2.4167042 0.0000000 -0.0000000 -0.0000000 2.1174057 4 I -1.2877618 0.0327198 0.3248840 0.0327198 -1.2499803 0.5627155 0.3327977 0.5764226 -1.1785542 5 I -1.2877618 0.0327198 0.3248840 0.0327198 -1.2499803 0.5627155 0.3327977 0.5764226 -1.1785542 6 I -1.2310895 -0.0000000 -0.6497679 0.0000000 -1.3066526 0.0000000 -0.6655955 0.0000000 -1.1785542 7 I -1.2310895 -0.0000000 -0.6497679 0.0000000 -1.3066526 0.0000000 -0.6655955 0.0000000 -1.1785542 8 I -1.2877618 -0.0327198 0.3248840 -0.0327198 -1.2499803 -0.5627155 0.3327977 -0.5764226 -1.1785542 9 I -1.2877618 -0.0327198 0.3248840 -0.0327198 -1.2499803 -0.5627155 0.3327977 -0.5764226 -1.1785542 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 324/324 Permutation basis: 4806/4806 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 420 Number of blocks in projector: 240 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 68 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (420, 411), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (68, 65), data: True |-- (156, 154), data: True |-- (194, 190), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.017 Solver_block: 100 / 160 - Time: 0.313 Solver_block: 160 / 160 - Time: 0.210 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.544 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 4806/4806 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 420 Number of blocks in projector: 240 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 68 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (420, 411), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (68, 65), data: True |-- (156, 154), data: True |-- (194, 190), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 2026-01-09 00:04:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:04:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31m (162) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.911499098866493 0.000000000000000 0.000000000000000 b -3.955749549433246 6.851559201636077 0.000000000000000 c 0.000000000000000 0.000000000000000 7.346666360000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 3 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 4 I 0.36136213365332 0.36136213365332 0.74244494740179 126.904 5 I 0.63863786634668 0.63863786634668 0.25755505259821 126.904 6 I 0.63863786634668 0.00000000000000 0.74244494740179 126.904 7 I 0.36136213365332 0.00000000000000 0.25755505259821 126.904 8 I 0.00000000000000 0.36136213365332 0.25755505259821 126.904 9 I 0.00000000000000 0.63863786634668 0.74244494740179 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.822998197732986 0.000000000000000 0.000000000000000 b -7.911499098866492 13.703118403272153 0.000000000000000 c 0.000000000000000 0.000000000000000 22.039999080000001 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.33333333333333 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.33333333333333 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.33333333333333 137.327 > 1 8 Ba 0.50000000000000 0.50000000000000 0.33333333333333 137.327 > 1 9 Ba 0.00000000000000 0.00000000000000 0.66666666666667 137.327 > 1 10 Ba 0.50000000000000 0.00000000000000 0.66666666666667 137.327 > 1 11 Ba 0.00000000000000 0.50000000000000 0.66666666666667 137.327 > 1 12 Ba 0.50000000000000 0.50000000000000 0.66666666666667 137.327 > 1 13 Ca 0.16666666666667 0.33333333333333 0.16666666666667 40.078 > 13 14 Ca 0.66666666666667 0.33333333333333 0.16666666666667 40.078 > 13 15 Ca 0.16666666666667 0.83333333333333 0.16666666666667 40.078 > 13 16 Ca 0.66666666666667 0.83333333333333 0.16666666666667 40.078 > 13 17 Ca 0.16666666666667 0.33333333333333 0.50000000000000 40.078 > 13 18 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 13 19 Ca 0.16666666666667 0.83333333333333 0.50000000000000 40.078 > 13 20 Ca 0.66666666666667 0.83333333333333 0.50000000000000 40.078 > 13 21 Ca 0.16666666666667 0.33333333333333 0.83333333333333 40.078 > 13 22 Ca 0.66666666666667 0.33333333333333 0.83333333333333 40.078 > 13 23 Ca 0.16666666666667 0.83333333333333 0.83333333333333 40.078 > 13 24 Ca 0.66666666666667 0.83333333333333 0.83333333333333 40.078 > 13 25 Ca 0.33333333333333 0.16666666666667 0.16666666666667 40.078 > 25 26 Ca 0.83333333333333 0.16666666666667 0.16666666666667 40.078 > 25 27 Ca 0.33333333333333 0.66666666666667 0.16666666666667 40.078 > 25 28 Ca 0.83333333333333 0.66666666666667 0.16666666666667 40.078 > 25 29 Ca 0.33333333333333 0.16666666666667 0.50000000000000 40.078 > 25 30 Ca 0.83333333333333 0.16666666666667 0.50000000000000 40.078 > 25 31 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 25 32 Ca 0.83333333333333 0.66666666666667 0.50000000000000 40.078 > 25 33 Ca 0.33333333333333 0.16666666666667 0.83333333333333 40.078 > 25 34 Ca 0.83333333333333 0.16666666666667 0.83333333333333 40.078 > 25 35 Ca 0.33333333333333 0.66666666666667 0.83333333333333 40.078 > 25 36 Ca 0.83333333333333 0.66666666666667 0.83333333333333 40.078 > 25 37 I 0.18068106682666 0.18068106682666 0.24748164913393 126.904 > 37 38 I 0.68068106682666 0.18068106682666 0.24748164913393 126.904 > 37 39 I 0.18068106682666 0.68068106682666 0.24748164913393 126.904 > 37 40 I 0.68068106682666 0.68068106682666 0.24748164913393 126.904 > 37 41 I 0.18068106682666 0.18068106682666 0.58081498246726 126.904 > 37 42 I 0.68068106682666 0.18068106682666 0.58081498246726 126.904 > 37 43 I 0.18068106682666 0.68068106682666 0.58081498246726 126.904 > 37 44 I 0.68068106682666 0.68068106682666 0.58081498246726 126.904 > 37 45 I 0.18068106682666 0.18068106682666 0.91414831580060 126.904 > 37 46 I 0.68068106682666 0.18068106682666 0.91414831580060 126.904 > 37 47 I 0.18068106682666 0.68068106682666 0.91414831580060 126.904 > 37 48 I 0.68068106682666 0.68068106682666 0.91414831580060 126.904 > 37 49 I 0.31931893317334 0.31931893317334 0.08585168419940 126.904 > 49 50 I 0.81931893317334 0.31931893317334 0.08585168419940 126.904 > 49 51 I 0.31931893317334 0.81931893317334 0.08585168419940 126.904 > 49 52 I 0.81931893317334 0.81931893317334 0.08585168419940 126.904 > 49 53 I 0.31931893317334 0.31931893317334 0.41918501753274 126.904 > 49 54 I 0.81931893317334 0.31931893317334 0.41918501753274 126.904 > 49 55 I 0.31931893317334 0.81931893317334 0.41918501753274 126.904 > 49 56 I 0.81931893317334 0.81931893317334 0.41918501753274 126.904 > 49 57 I 0.31931893317334 0.31931893317334 0.75251835086607 126.904 > 49 58 I 0.81931893317334 0.31931893317334 0.75251835086607 126.904 > 49 59 I 0.31931893317334 0.81931893317334 0.75251835086607 126.904 > 49 60 I 0.81931893317334 0.81931893317334 0.75251835086607 126.904 > 49 61 I 0.31931893317334 0.00000000000000 0.24748164913393 126.904 > 61 62 I 0.81931893317334 0.00000000000000 0.24748164913393 126.904 > 61 63 I 0.31931893317334 0.50000000000000 0.24748164913393 126.904 > 61 64 I 0.81931893317334 0.50000000000000 0.24748164913393 126.904 > 61 65 I 0.31931893317334 0.00000000000000 0.58081498246726 126.904 > 61 66 I 0.81931893317334 0.00000000000000 0.58081498246726 126.904 > 61 67 I 0.31931893317334 0.50000000000000 0.58081498246726 126.904 > 61 68 I 0.81931893317334 0.50000000000000 0.58081498246726 126.904 > 61 69 I 0.31931893317334 0.00000000000000 0.91414831580060 126.904 > 61 70 I 0.81931893317334 0.00000000000000 0.91414831580060 126.904 > 61 71 I 0.31931893317334 0.50000000000000 0.91414831580060 126.904 > 61 72 I 0.81931893317334 0.50000000000000 0.91414831580060 126.904 > 61 73 I 0.18068106682666 0.00000000000000 0.08585168419940 126.904 > 73 74 I 0.68068106682666 0.00000000000000 0.08585168419940 126.904 > 73 75 I 0.18068106682666 0.50000000000000 0.08585168419940 126.904 > 73 76 I 0.68068106682666 0.50000000000000 0.08585168419940 126.904 > 73 77 I 0.18068106682666 0.00000000000000 0.41918501753274 126.904 > 73 78 I 0.68068106682666 0.00000000000000 0.41918501753274 126.904 > 73 79 I 0.18068106682666 0.50000000000000 0.41918501753274 126.904 > 73 80 I 0.68068106682666 0.50000000000000 0.41918501753274 126.904 > 73 81 I 0.18068106682666 0.00000000000000 0.75251835086607 126.904 > 73 82 I 0.68068106682666 0.00000000000000 0.75251835086607 126.904 > 73 83 I 0.18068106682666 0.50000000000000 0.75251835086607 126.904 > 73 84 I 0.68068106682666 0.50000000000000 0.75251835086607 126.904 > 73 85 I 0.00000000000000 0.18068106682666 0.08585168419940 126.904 > 85 86 I 0.50000000000000 0.18068106682666 0.08585168419940 126.904 > 85 87 I 0.00000000000000 0.68068106682666 0.08585168419940 126.904 > 85 88 I 0.50000000000000 0.68068106682666 0.08585168419940 126.904 > 85 89 I 0.00000000000000 0.18068106682666 0.41918501753274 126.904 > 85 90 I 0.50000000000000 0.18068106682666 0.41918501753274 126.904 > 85 91 I 0.00000000000000 0.68068106682666 0.41918501753274 126.904 > 85 92 I 0.50000000000000 0.68068106682666 0.41918501753274 126.904 > 85 93 I 0.00000000000000 0.18068106682666 0.75251835086607 126.904 > 85 94 I 0.50000000000000 0.18068106682666 0.75251835086607 126.904 > 85 95 I 0.00000000000000 0.68068106682666 0.75251835086607 126.904 > 85 96 I 0.50000000000000 0.68068106682666 0.75251835086607 126.904 > 85 97 I 0.00000000000000 0.31931893317334 0.24748164913393 126.904 > 97 98 I 0.50000000000000 0.31931893317334 0.24748164913393 126.904 > 97 99 I 0.00000000000000 0.81931893317334 0.24748164913393 126.904 > 97 100 I 0.50000000000000 0.81931893317334 0.24748164913393 126.904 > 97 101 I 0.00000000000000 0.31931893317334 0.58081498246726 126.904 > 97 102 I 0.50000000000000 0.31931893317334 0.58081498246726 126.904 > 97 103 I 0.00000000000000 0.81931893317334 0.58081498246726 126.904 > 97 104 I 0.50000000000000 0.81931893317334 0.58081498246726 126.904 > 97 105 I 0.00000000000000 0.31931893317334 0.91414831580060 126.904 > 97 106 I 0.50000000000000 0.31931893317334 0.91414831580060 126.904 > 97 107 I 0.00000000000000 0.81931893317334 0.91414831580060 126.904 > 97 108 I 0.50000000000000 0.81931893317334 0.91414831580060 126.904 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7654188 0.0000000 0.0000000 0.0000000 3.7654188 0.0000000 0.0000000 0.0000000 3.7088774 -------------------------- Born effective charges -------------------------- 1 Ba 2.7798180 0.0000000 -0.0000000 0.0000000 2.7798180 0.0000000 -0.0000000 -0.0000000 2.8365137 2 Ca 2.4167042 0.0000000 -0.0000000 0.0000000 2.4167042 0.0000000 -0.0000000 -0.0000000 2.1174057 3 Ca 2.4167042 0.0000000 -0.0000000 0.0000000 2.4167042 0.0000000 -0.0000000 -0.0000000 2.1174057 4 I -1.2877618 0.0327198 0.3248840 0.0327198 -1.2499803 0.5627155 0.3327977 0.5764226 -1.1785542 5 I -1.2877618 0.0327198 0.3248840 0.0327198 -1.2499803 0.5627155 0.3327977 0.5764226 -1.1785542 6 I -1.2310895 -0.0000000 -0.6497679 0.0000000 -1.3066526 0.0000000 -0.6655955 0.0000000 -1.1785542 7 I -1.2310895 -0.0000000 -0.6497679 0.0000000 -1.3066526 0.0000000 -0.6655955 0.0000000 -1.1785542 8 I -1.2877618 -0.0327198 0.3248840 -0.0327198 -1.2499803 -0.5627155 0.3327977 -0.5764226 -1.1785542 9 I -1.2877618 -0.0327198 0.3248840 -0.0327198 -1.2499803 -0.5627155 0.3327977 -0.5764226 -1.1785542 ---------------------------------------------------------------------------- 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[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yyz) -0.00000001 (yyz) -0.00000001 (yzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) 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 2026-01-09 00:04:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:04:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31m (162) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.911499098866493 0.000000000000000 0.000000000000000 b -3.955749549433246 6.851559201636077 0.000000000000000 c 0.000000000000000 0.000000000000000 7.346666360000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 3 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 4 I 0.36136213365332 0.36136213365332 0.74244494740179 126.904 5 I 0.63863786634668 0.63863786634668 0.25755505259821 126.904 6 I 0.63863786634668 0.00000000000000 0.74244494740179 126.904 7 I 0.36136213365332 0.00000000000000 0.25755505259821 126.904 8 I 0.00000000000000 0.36136213365332 0.25755505259821 126.904 9 I 0.00000000000000 0.63863786634668 0.74244494740179 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.822998197732986 0.000000000000000 0.000000000000000 b -7.911499098866492 13.703118403272153 0.000000000000000 c 0.000000000000000 0.000000000000000 22.039999080000001 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.33333333333333 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.33333333333333 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.33333333333333 137.327 > 1 8 Ba 0.50000000000000 0.50000000000000 0.33333333333333 137.327 > 1 9 Ba 0.00000000000000 0.00000000000000 0.66666666666667 137.327 > 1 10 Ba 0.50000000000000 0.00000000000000 0.66666666666667 137.327 > 1 11 Ba 0.00000000000000 0.50000000000000 0.66666666666667 137.327 > 1 12 Ba 0.50000000000000 0.50000000000000 0.66666666666667 137.327 > 1 13 Ca 0.16666666666667 0.33333333333333 0.16666666666667 40.078 > 13 14 Ca 0.66666666666667 0.33333333333333 0.16666666666667 40.078 > 13 15 Ca 0.16666666666667 0.83333333333333 0.16666666666667 40.078 > 13 16 Ca 0.66666666666667 0.83333333333333 0.16666666666667 40.078 > 13 17 Ca 0.16666666666667 0.33333333333333 0.50000000000000 40.078 > 13 18 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 13 19 Ca 0.16666666666667 0.83333333333333 0.50000000000000 40.078 > 13 20 Ca 0.66666666666667 0.83333333333333 0.50000000000000 40.078 > 13 21 Ca 0.16666666666667 0.33333333333333 0.83333333333333 40.078 > 13 22 Ca 0.66666666666667 0.33333333333333 0.83333333333333 40.078 > 13 23 Ca 0.16666666666667 0.83333333333333 0.83333333333333 40.078 > 13 24 Ca 0.66666666666667 0.83333333333333 0.83333333333333 40.078 > 13 25 Ca 0.33333333333333 0.16666666666667 0.16666666666667 40.078 > 25 26 Ca 0.83333333333333 0.16666666666667 0.16666666666667 40.078 > 25 27 Ca 0.33333333333333 0.66666666666667 0.16666666666667 40.078 > 25 28 Ca 0.83333333333333 0.66666666666667 0.16666666666667 40.078 > 25 29 Ca 0.33333333333333 0.16666666666667 0.50000000000000 40.078 > 25 30 Ca 0.83333333333333 0.16666666666667 0.50000000000000 40.078 > 25 31 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 25 32 Ca 0.83333333333333 0.66666666666667 0.50000000000000 40.078 > 25 33 Ca 0.33333333333333 0.16666666666667 0.83333333333333 40.078 > 25 34 Ca 0.83333333333333 0.16666666666667 0.83333333333333 40.078 > 25 35 Ca 0.33333333333333 0.66666666666667 0.83333333333333 40.078 > 25 36 Ca 0.83333333333333 0.66666666666667 0.83333333333333 40.078 > 25 37 I 0.18068106682666 0.18068106682666 0.24748164913393 126.904 > 37 38 I 0.68068106682666 0.18068106682666 0.24748164913393 126.904 > 37 39 I 0.18068106682666 0.68068106682666 0.24748164913393 126.904 > 37 40 I 0.68068106682666 0.68068106682666 0.24748164913393 126.904 > 37 41 I 0.18068106682666 0.18068106682666 0.58081498246726 126.904 > 37 42 I 0.68068106682666 0.18068106682666 0.58081498246726 126.904 > 37 43 I 0.18068106682666 0.68068106682666 0.58081498246726 126.904 > 37 44 I 0.68068106682666 0.68068106682666 0.58081498246726 126.904 > 37 45 I 0.18068106682666 0.18068106682666 0.91414831580060 126.904 > 37 46 I 0.68068106682666 0.18068106682666 0.91414831580060 126.904 > 37 47 I 0.18068106682666 0.68068106682666 0.91414831580060 126.904 > 37 48 I 0.68068106682666 0.68068106682666 0.91414831580060 126.904 > 37 49 I 0.31931893317334 0.31931893317334 0.08585168419940 126.904 > 49 50 I 0.81931893317334 0.31931893317334 0.08585168419940 126.904 > 49 51 I 0.31931893317334 0.81931893317334 0.08585168419940 126.904 > 49 52 I 0.81931893317334 0.81931893317334 0.08585168419940 126.904 > 49 53 I 0.31931893317334 0.31931893317334 0.41918501753274 126.904 > 49 54 I 0.81931893317334 0.31931893317334 0.41918501753274 126.904 > 49 55 I 0.31931893317334 0.81931893317334 0.41918501753274 126.904 > 49 56 I 0.81931893317334 0.81931893317334 0.41918501753274 126.904 > 49 57 I 0.31931893317334 0.31931893317334 0.75251835086607 126.904 > 49 58 I 0.81931893317334 0.31931893317334 0.75251835086607 126.904 > 49 59 I 0.31931893317334 0.81931893317334 0.75251835086607 126.904 > 49 60 I 0.81931893317334 0.81931893317334 0.75251835086607 126.904 > 49 61 I 0.31931893317334 0.00000000000000 0.24748164913393 126.904 > 61 62 I 0.81931893317334 0.00000000000000 0.24748164913393 126.904 > 61 63 I 0.31931893317334 0.50000000000000 0.24748164913393 126.904 > 61 64 I 0.81931893317334 0.50000000000000 0.24748164913393 126.904 > 61 65 I 0.31931893317334 0.00000000000000 0.58081498246726 126.904 > 61 66 I 0.81931893317334 0.00000000000000 0.58081498246726 126.904 > 61 67 I 0.31931893317334 0.50000000000000 0.58081498246726 126.904 > 61 68 I 0.81931893317334 0.50000000000000 0.58081498246726 126.904 > 61 69 I 0.31931893317334 0.00000000000000 0.91414831580060 126.904 > 61 70 I 0.81931893317334 0.00000000000000 0.91414831580060 126.904 > 61 71 I 0.31931893317334 0.50000000000000 0.91414831580060 126.904 > 61 72 I 0.81931893317334 0.50000000000000 0.91414831580060 126.904 > 61 73 I 0.18068106682666 0.00000000000000 0.08585168419940 126.904 > 73 74 I 0.68068106682666 0.00000000000000 0.08585168419940 126.904 > 73 75 I 0.18068106682666 0.50000000000000 0.08585168419940 126.904 > 73 76 I 0.68068106682666 0.50000000000000 0.08585168419940 126.904 > 73 77 I 0.18068106682666 0.00000000000000 0.41918501753274 126.904 > 73 78 I 0.68068106682666 0.00000000000000 0.41918501753274 126.904 > 73 79 I 0.18068106682666 0.50000000000000 0.41918501753274 126.904 > 73 80 I 0.68068106682666 0.50000000000000 0.41918501753274 126.904 > 73 81 I 0.18068106682666 0.00000000000000 0.75251835086607 126.904 > 73 82 I 0.68068106682666 0.00000000000000 0.75251835086607 126.904 > 73 83 I 0.18068106682666 0.50000000000000 0.75251835086607 126.904 > 73 84 I 0.68068106682666 0.50000000000000 0.75251835086607 126.904 > 73 85 I 0.00000000000000 0.18068106682666 0.08585168419940 126.904 > 85 86 I 0.50000000000000 0.18068106682666 0.08585168419940 126.904 > 85 87 I 0.00000000000000 0.68068106682666 0.08585168419940 126.904 > 85 88 I 0.50000000000000 0.68068106682666 0.08585168419940 126.904 > 85 89 I 0.00000000000000 0.18068106682666 0.41918501753274 126.904 > 85 90 I 0.50000000000000 0.18068106682666 0.41918501753274 126.904 > 85 91 I 0.00000000000000 0.68068106682666 0.41918501753274 126.904 > 85 92 I 0.50000000000000 0.68068106682666 0.41918501753274 126.904 > 85 93 I 0.00000000000000 0.18068106682666 0.75251835086607 126.904 > 85 94 I 0.50000000000000 0.18068106682666 0.75251835086607 126.904 > 85 95 I 0.00000000000000 0.68068106682666 0.75251835086607 126.904 > 85 96 I 0.50000000000000 0.68068106682666 0.75251835086607 126.904 > 85 97 I 0.00000000000000 0.31931893317334 0.24748164913393 126.904 > 97 98 I 0.50000000000000 0.31931893317334 0.24748164913393 126.904 > 97 99 I 0.00000000000000 0.81931893317334 0.24748164913393 126.904 > 97 100 I 0.50000000000000 0.81931893317334 0.24748164913393 126.904 > 97 101 I 0.00000000000000 0.31931893317334 0.58081498246726 126.904 > 97 102 I 0.50000000000000 0.31931893317334 0.58081498246726 126.904 > 97 103 I 0.00000000000000 0.81931893317334 0.58081498246726 126.904 > 97 104 I 0.50000000000000 0.81931893317334 0.58081498246726 126.904 > 97 105 I 0.00000000000000 0.31931893317334 0.91414831580060 126.904 > 97 106 I 0.50000000000000 0.31931893317334 0.91414831580060 126.904 > 97 107 I 0.00000000000000 0.81931893317334 0.91414831580060 126.904 > 97 108 I 0.50000000000000 0.81931893317334 0.91414831580060 126.904 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7654188 0.0000000 0.0000000 0.0000000 3.7654188 0.0000000 0.0000000 0.0000000 3.7088774 -------------------------- Born effective charges -------------------------- 1 Ba 2.7798180 0.0000000 -0.0000000 0.0000000 2.7798180 0.0000000 -0.0000000 -0.0000000 2.8365137 2 Ca 2.4167042 0.0000000 -0.0000000 0.0000000 2.4167042 0.0000000 -0.0000000 -0.0000000 2.1174057 3 Ca 2.4167042 0.0000000 -0.0000000 0.0000000 2.4167042 0.0000000 -0.0000000 -0.0000000 2.1174057 4 I -1.2877618 0.0327198 0.3248840 0.0327198 -1.2499803 0.5627155 0.3327977 0.5764226 -1.1785542 5 I -1.2877618 0.0327198 0.3248840 0.0327198 -1.2499803 0.5627155 0.3327977 0.5764226 -1.1785542 6 I -1.2310895 -0.0000000 -0.6497679 0.0000000 -1.3066526 0.0000000 -0.6655955 0.0000000 -1.1785542 7 I -1.2310895 -0.0000000 -0.6497679 0.0000000 -1.3066526 0.0000000 -0.6655955 0.0000000 -1.1785542 8 I -1.2877618 -0.0327198 0.3248840 -0.0327198 -1.2499803 -0.5627155 0.3327977 -0.5764226 -1.1785542 9 I -1.2877618 -0.0327198 0.3248840 -0.0327198 -1.2499803 -0.5627155 0.3327977 -0.5764226 -1.1785542 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyz) -0.00000001 (yyz) -0.00000001 (yzy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.56, Number of G-points: 315, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 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 0.387 ( 0.000 0.000 0.000) 0.000 0.929 ( 0.000 0.000 0.000) 0.000 0.929 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.185 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.472 ( 0.000 0.000 0.000) 0.000 2.472 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.754 ( 0.000 0.000 0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 3.064 ( 0.000 0.000 0.000) 0.000 4.682 ( 0.000 0.000 0.000) 0.000 4.882 ( 0.000 0.000 0.000) 0.000 4.882 ( 0.000 0.000 0.000) 0.000 5.394 ( 0.000 0.000 0.000) 0.000 5.394 ( 0.000 0.000 0.000) 0.000 5.694 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.147 ( 2.793 1.612 0.000) 3.225 0.285 ( 8.882 5.128 0.000) 10.256 0.499 ( 9.971 5.757 0.000) 11.514 0.508 ( 19.265 11.123 0.000) 22.246 0.922 ( -2.858 -1.650 0.000) 3.300 0.938 ( 0.755 0.436 0.000) 0.872 1.000 ( -0.752 -0.434 0.000) 0.868 1.109 ( 2.005 1.158 0.000) 2.315 1.209 ( 0.568 0.328 0.000) 0.656 1.252 ( -2.008 -1.159 0.000) 2.319 1.732 ( -5.237 -3.023 0.000) 6.047 1.744 ( -9.502 -5.486 0.000) 10.972 2.070 ( 1.242 0.717 0.000) 1.434 2.071 ( 1.650 0.952 0.000) 1.905 2.391 ( -3.862 -2.229 0.000) 4.459 2.432 ( -3.250 -1.877 0.000) 3.753 2.685 ( 5.031 2.905 0.000) 5.809 2.804 ( 2.749 1.587 0.000) 3.175 2.915 ( 0.891 0.515 0.000) 1.029 2.937 ( -5.877 -3.393 0.000) 6.786 3.225 ( 5.532 3.194 0.000) 6.387 4.681 ( 0.004 0.002 0.000) 0.005 4.890 ( 0.473 0.273 0.000) 0.547 5.370 ( -1.856 -1.071 0.000) 2.143 5.414 ( 1.081 0.624 0.000) 1.248 5.659 ( -2.200 -1.270 0.000) 2.541 5.933 ( 0.388 0.224 0.000) 0.448 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.171 ( 1.320 0.762 0.000) 1.524 0.474 ( 5.954 3.437 0.000) 6.875 0.707 ( 2.828 1.633 0.000) 3.265 0.819 ( -0.802 -0.463 0.000) 0.926 0.836 ( 5.774 3.333 0.000) 6.667 0.967 ( 1.392 0.804 0.000) 1.608 1.076 ( 4.160 2.402 0.000) 4.803 1.178 ( -3.593 -2.075 0.000) 4.149 1.186 ( -1.059 -0.611 0.000) 1.223 1.193 ( 3.884 2.242 0.000) 4.485 1.568 ( -1.104 -0.638 0.000) 1.275 1.646 ( -0.745 -0.430 0.000) 0.860 2.089 ( 0.424 0.245 0.000) 0.490 2.093 ( -0.449 -0.259 0.000) 0.518 2.291 ( -5.102 -2.946 0.000) 5.892 2.325 ( -5.042 -2.911 0.000) 5.822 2.725 ( -2.977 -1.719 0.000) 3.438 2.829 ( -0.390 -0.225 0.000) 0.450 2.853 ( 0.511 0.295 0.000) 0.590 2.971 ( 3.072 1.774 0.000) 3.548 3.345 ( 4.144 2.392 0.000) 4.785 4.689 ( 0.761 0.439 0.000) 0.879 4.897 ( 0.056 0.032 0.000) 0.064 5.318 ( -2.139 -1.235 0.000) 2.470 5.397 ( -2.919 -1.686 0.000) 3.371 5.642 ( 1.321 0.763 0.000) 1.526 5.942 ( 0.292 0.169 0.000) 0.337 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( 4.276 2.469 0.000) 4.937 0.467 ( -4.613 -2.664 0.000) 5.327 0.776 ( 4.945 2.855 0.000) 5.710 0.831 ( -2.984 -1.723 0.000) 3.446 0.870 ( 2.530 1.461 0.000) 2.922 0.969 ( -0.273 -0.157 0.000) 0.315 1.005 ( -6.392 -3.691 0.000) 7.381 1.152 ( 1.396 0.806 0.000) 1.612 1.201 ( -2.034 -1.174 0.000) 2.349 1.282 ( 3.985 2.301 0.000) 4.601 1.712 ( 5.312 3.067 0.000) 6.134 1.749 ( 11.427 6.598 0.000) 13.195 2.008 ( -5.937 -3.428 0.000) 6.855 2.070 ( -4.410 -2.546 0.000) 5.092 2.144 ( -4.286 -2.475 0.000) 4.950 2.243 ( -1.208 -0.697 0.000) 1.395 2.648 ( -1.950 -1.126 0.000) 2.252 2.815 ( -0.446 -0.258 0.000) 0.516 2.883 ( 0.856 0.494 0.000) 0.988 3.026 ( 1.218 0.703 0.000) 1.406 3.414 ( 1.497 0.864 0.000) 1.728 4.711 ( 0.697 0.403 0.000) 0.805 4.894 ( -0.233 -0.135 0.000) 0.269 5.279 ( -0.900 -0.519 0.000) 1.039 5.322 ( -2.119 -1.223 0.000) 2.446 5.685 ( 1.311 0.757 0.000) 1.513 5.947 ( 0.075 0.043 0.000) 0.086 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.222 ( 0.596 1.033 1.680) 2.060 0.412 ( 4.983 8.630 6.459) 11.875 0.636 ( 3.752 6.498 1.620) 7.676 0.802 ( -4.410 -7.638 1.924) 9.027 0.817 ( 6.753 11.697 -5.923) 14.748 1.018 ( 1.377 2.384 -1.453) 3.113 1.022 ( 3.980 6.894 -1.787) 8.159 1.167 ( 2.732 4.732 1.590) 5.690 1.187 ( -1.881 -3.259 -0.453) 3.790 1.204 ( -1.851 -3.205 0.823) 3.792 1.618 ( -2.860 -4.953 8.256) 10.043 1.628 ( -2.334 -4.042 -7.281) 8.648 2.061 ( 0.098 0.169 0.532) 0.567 2.116 ( 0.633 1.097 1.829) 2.225 2.334 ( -1.726 -2.990 4.242) 5.470 2.367 ( -2.461 -4.262 -8.051) 9.436 2.685 ( -1.341 -2.323 -6.622) 7.145 2.814 ( -4.154 -7.196 1.571) 8.456 2.873 ( 1.976 3.423 2.549) 4.703 2.990 ( 3.244 5.620 5.743) 8.666 3.306 ( 2.261 3.915 -0.487) 4.547 4.686 ( 0.411 0.712 0.685) 1.070 4.902 ( 0.360 0.624 0.746) 1.037 5.290 ( -2.906 -5.033 5.437) 7.958 5.477 ( 1.812 3.138 0.096) 3.624 5.601 ( -1.800 -3.118 -8.106) 8.870 5.949 ( 0.605 1.047 0.444) 1.288 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.255 ( 0.525 5.273 1.852) 5.614 0.530 ( -2.661 0.557 1.743) 3.229 0.685 ( 3.387 -1.204 3.289) 4.872 0.733 ( 4.597 -3.868 -1.928) 6.310 0.880 ( -2.944 -2.820 1.058) 4.212 1.041 ( -2.985 -2.852 -3.749) 5.576 1.078 ( -3.271 2.566 4.203) 5.912 1.146 ( -0.175 -0.427 3.580) 3.609 1.226 ( 1.808 2.134 0.242) 2.807 1.256 ( 3.228 8.105 -2.584) 9.099 1.616 ( 4.600 0.610 -5.078) 6.879 1.679 ( 6.797 8.655 6.125) 12.594 2.057 ( -1.904 -1.362 -1.280) 2.668 2.091 ( -1.757 -2.645 1.668) 3.587 2.245 ( -6.600 -1.229 0.786) 6.760 2.287 ( -2.528 0.060 -4.773) 5.402 2.610 ( -1.102 -7.279 -4.006) 8.381 2.686 ( 1.343 -9.822 -2.035) 10.120 2.927 ( 0.203 3.072 3.516) 4.674 3.094 ( -0.107 7.653 4.717) 8.991 3.373 ( 2.595 0.099 0.613) 2.668 4.711 ( 0.720 1.583 1.161) 2.090 4.909 ( -0.531 1.042 0.861) 1.452 5.188 ( -0.449 -7.562 4.637) 8.881 5.468 ( -5.862 4.606 -4.249) 8.580 5.608 ( 4.901 -3.070 -2.254) 6.207 5.968 ( -0.276 1.825 -1.280) 2.246 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( -1.948 3.374 1.691) 4.247 0.442 ( -0.426 0.738 1.412) 1.649 0.734 ( 2.634 -4.562 -3.991) 6.609 0.780 ( 1.367 -2.367 4.772) 5.499 0.838 ( 2.361 -4.090 2.038) 5.144 0.919 ( 1.185 -2.053 -1.290) 2.699 1.084 ( -3.292 5.701 5.057) 8.301 1.172 ( -0.043 0.074 2.410) 2.411 1.194 ( -0.615 1.066 0.879) 1.513 1.363 ( -3.741 6.480 -4.094) 8.530 1.740 ( 0.910 -1.576 5.381) 5.680 1.819 ( 1.470 -2.546 -8.079) 8.597 2.032 ( -3.578 6.198 6.918) 9.954 2.038 ( -1.091 1.890 -2.586) 3.384 2.110 ( 0.218 -0.377 -1.632) 1.689 2.272 ( -1.645 2.850 -2.658) 4.230 2.553 ( 3.817 -6.611 0.557) 7.654 2.651 ( 6.079 -10.529 -6.855) 13.957 2.945 ( -1.355 2.348 3.886) 4.738 3.134 ( -4.033 6.986 3.734) 8.888 3.398 ( 1.360 -2.355 1.213) 2.978 4.730 ( -0.692 1.198 1.254) 1.867 4.908 ( -0.897 1.553 1.076) 2.091 5.140 ( 3.941 -6.826 3.862) 8.778 5.434 ( -3.409 5.905 -4.625) 8.239 5.642 ( 2.260 -3.915 -0.790) 4.589 5.975 ( -1.107 1.918 -2.045) 3.015 ======================= Grid point 17 (8/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 2.704 4.684 3.096) 6.232 0.470 ( -2.527 -4.376 3.128) 5.943 0.679 ( -0.647 -1.121 -4.851) 5.020 0.728 ( 2.010 3.481 3.847) 5.563 0.783 ( -2.423 -4.196 3.584) 6.027 0.909 ( -3.263 -5.652 -0.680) 6.561 1.150 ( 0.346 0.600 4.089) 4.147 1.157 ( 1.605 2.779 2.849) 4.292 1.214 ( -1.067 -1.848 1.828) 2.810 1.511 ( 6.803 11.784 -3.814) 14.131 1.633 ( 1.508 2.613 0.545) 3.066 1.799 ( -3.002 -5.199 -0.227) 6.008 2.059 ( -0.049 -0.084 0.089) 0.132 2.062 ( 4.317 7.477 -1.271) 8.726 2.216 ( -1.742 -3.017 2.142) 4.089 2.327 ( 1.735 3.006 -6.685) 7.532 2.465 ( -3.643 -6.311 -9.590) 12.045 2.471 ( -4.712 -8.161 6.167) 11.262 2.970 ( 0.594 1.029 3.045) 3.269 3.235 ( 2.970 5.144 3.761) 7.030 3.348 ( -1.309 -2.268 1.906) 3.239 4.745 ( 0.716 1.241 1.724) 2.242 4.942 ( 1.227 2.125 1.732) 3.003 5.048 ( -3.000 -5.196 3.201) 6.800 5.531 ( 0.219 0.379 -4.065) 4.089 5.563 ( -0.017 -0.029 -1.586) 1.586 5.999 ( 0.484 0.839 -2.793) 2.956 ======================= Grid point 55 (9/44) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( 0.000 -0.000 13.102) 13.102 0.265 ( 0.000 0.000 13.102) 13.102 0.387 ( -0.000 0.000 16.340) 16.340 0.679 ( 0.000 -0.000 9.096) 9.096 0.864 ( 0.000 -0.000 -4.650) 4.650 0.864 ( 0.000 0.000 -4.650) 4.650 1.115 ( 0.000 -0.000 4.132) 4.132 1.115 ( 0.000 0.000 4.132) 4.132 1.197 ( -0.000 0.000 1.148) 1.148 1.288 ( 0.000 -0.000 1.900) 1.900 1.727 ( 0.000 -0.000 -8.441) 8.441 1.727 ( 0.000 0.000 -8.441) 8.441 2.042 ( 0.000 -0.000 -0.014) 0.014 2.042 ( 0.000 0.000 -0.014) 0.014 2.485 ( 0.000 -0.000 0.977) 0.977 2.485 ( 0.000 0.000 0.977) 0.977 2.576 ( 0.000 -0.000 -0.247) 0.247 2.831 ( 0.000 -0.000 -15.044) 15.044 2.938 ( 0.000 -0.000 2.634) 2.634 2.938 ( 0.000 0.000 2.634) 2.634 3.308 ( -0.000 0.000 8.789) 8.789 4.683 ( -0.000 0.000 0.039) 0.039 4.887 ( 0.000 -0.000 0.491) 0.491 4.887 ( 0.000 0.000 0.491) 0.491 5.387 ( 0.000 -0.000 -0.681) 0.681 5.387 ( 0.000 0.000 -0.681) 0.681 6.406 ( 0.000 -0.000 0.127) 0.127 ======================= Grid point 56 (10/44) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( 5.876 7.597 3.266) 10.144 0.322 ( -3.246 9.611 10.685) 14.734 0.489 ( 5.141 -0.523 5.772) 7.748 0.699 ( 8.568 -1.352 6.478) 10.826 0.867 ( -1.432 4.713 -2.952) 5.742 0.947 ( 5.529 0.046 0.628) 5.565 1.026 ( -1.969 -5.886 2.823) 6.818 1.149 ( 0.172 3.525 3.293) 4.827 1.229 ( 0.541 -0.055 1.588) 1.679 1.267 ( -1.518 0.223 2.402) 2.851 1.560 ( -5.429 -4.878 -9.806) 12.224 1.828 ( -0.552 -1.301 1.177) 1.839 2.041 ( -0.344 3.833 -2.403) 4.537 2.077 ( 1.581 0.694 0.070) 1.728 2.341 ( -7.996 -3.145 -1.978) 8.816 2.482 ( -0.199 -4.422 1.775) 4.769 2.637 ( 3.970 -2.295 -3.632) 5.850 2.778 ( 0.224 2.632 -5.989) 6.545 2.914 ( -2.495 -1.344 0.946) 2.988 2.966 ( -0.653 4.994 4.273) 6.605 3.294 ( 1.007 0.092 5.176) 5.274 4.681 ( -0.218 0.411 0.068) 0.470 4.895 ( -0.225 1.629 0.495) 1.717 5.189 ( 5.934 7.140 -12.724) 15.751 5.414 ( 1.906 1.041 -0.448) 2.218 5.461 ( 10.108 -0.247 -3.620) 10.739 6.163 ( -12.932 -7.947 7.569) 16.962 ======================= Grid point 57 (11/44) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( -1.418 1.643 9.506) 9.751 0.481 ( 1.295 6.256 0.308) 6.396 0.665 ( 6.881 6.781 -3.747) 10.362 0.803 ( 3.278 0.554 0.008) 3.325 0.864 ( -1.075 -2.158 1.988) 3.125 0.924 ( 0.423 -1.231 -3.850) 4.064 1.061 ( 0.682 -0.796 -1.480) 1.814 1.140 ( -2.973 -1.710 -1.121) 3.608 1.210 ( 0.569 2.389 1.874) 3.089 1.286 ( -1.416 2.913 4.155) 5.268 1.504 ( 4.532 -1.883 0.230) 4.913 1.793 ( 0.018 2.462 9.384) 9.702 2.036 ( -2.980 -2.717 -5.584) 6.888 2.109 ( -0.988 2.962 0.483) 3.160 2.181 ( -3.051 -4.119 -3.910) 6.447 2.423 ( -1.766 -2.927 3.939) 5.216 2.643 ( 3.248 -8.409 -6.726) 11.247 2.792 ( -4.430 0.340 -0.010) 4.443 2.899 ( 3.206 1.779 -1.536) 3.975 3.012 ( -2.197 8.046 5.377) 9.924 3.332 ( 1.747 1.266 -1.292) 2.515 4.690 ( 0.181 1.378 0.043) 1.391 4.906 ( -0.219 0.998 0.834) 1.318 5.224 ( -3.804 4.172 -6.215) 8.396 5.440 ( 0.825 -2.742 1.871) 3.420 5.626 ( 7.186 -2.359 -1.915) 7.802 5.926 ( -5.610 -3.417 -1.244) 6.685 ======================= Grid point 58 (12/44) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( 1.833 2.678 6.869) 7.597 0.483 ( -2.412 -0.881 0.847) 2.704 0.741 ( -4.304 3.375 -5.198) 7.545 0.794 ( 0.461 -3.348 -0.796) 3.472 0.862 ( 2.161 0.470 -1.247) 2.539 0.971 ( 1.408 4.180 1.918) 4.810 1.047 ( -2.603 -0.325 -0.311) 2.641 1.128 ( 1.528 2.468 -1.173) 3.131 1.202 ( -4.593 0.703 0.898) 4.732 1.322 ( 4.524 1.911 3.466) 6.011 1.583 ( 4.223 0.096 -4.899) 6.469 1.816 ( -5.294 -5.866 -3.908) 8.815 1.987 ( 6.709 4.975 5.159) 9.817 2.109 ( -1.325 1.655 0.965) 2.329 2.140 ( -2.310 -1.214 0.632) 2.685 2.354 ( -1.171 -4.313 8.661) 9.746 2.599 ( 1.236 -6.009 -6.245) 8.754 2.723 ( -0.915 -2.040 -2.290) 3.200 2.964 ( 1.672 0.520 0.359) 1.787 3.045 ( -3.452 7.749 4.340) 9.529 3.367 ( 0.255 1.529 -4.691) 4.940 4.710 ( 0.018 1.542 -0.020) 1.542 4.907 ( -0.603 0.880 1.395) 1.755 5.198 ( -3.932 5.037 -4.756) 7.966 5.394 ( 1.532 -7.019 3.848) 8.150 5.681 ( 1.361 -0.373 -0.347) 1.453 5.873 ( 0.891 -1.965 -7.077) 7.398 ======================= Grid point 63 (13/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( -0.498 -0.863 7.714) 7.778 0.555 ( 3.453 5.981 7.213) 9.986 0.630 ( 6.198 10.736 -4.396) 13.153 0.693 ( 2.434 4.215 -2.755) 5.593 0.852 ( -4.234 -7.333 1.999) 8.700 0.971 ( 1.347 2.334 -1.690) 3.181 1.003 ( 2.040 3.533 -0.983) 4.197 1.208 ( -1.367 -2.368 2.077) 3.434 1.220 ( 1.270 2.200 2.532) 3.587 1.259 ( 0.141 0.243 5.736) 5.743 1.498 ( -0.099 -0.172 -5.746) 5.750 1.780 ( -0.549 -0.951 6.085) 6.184 2.065 ( -0.066 -0.114 -0.064) 0.147 2.140 ( 1.682 2.914 -0.215) 3.371 2.206 ( -5.001 -8.663 -5.891) 11.609 2.403 ( -1.706 -2.956 2.817) 4.425 2.557 ( -2.746 -4.756 -6.207) 8.288 2.846 ( -0.703 -1.218 -0.265) 1.431 2.878 ( 1.212 2.100 -1.005) 2.624 3.087 ( 3.080 5.335 3.971) 7.329 3.312 ( 0.974 1.686 1.069) 2.221 4.698 ( 0.711 1.232 0.454) 1.493 4.920 ( 0.418 0.723 0.989) 1.295 5.311 ( 0.447 0.775 -6.353) 6.415 5.446 ( 0.127 0.220 -2.084) 2.100 5.463 ( 1.565 2.711 -1.407) 3.432 5.974 ( -4.225 -7.318 1.145) 8.527 ======================= Grid point 64 (14/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( 0.850 3.518 6.102) 7.095 0.558 ( -5.781 2.088 1.499) 6.327 0.716 ( 3.451 -6.564 1.070) 7.493 0.767 ( 3.409 0.428 2.958) 4.534 0.853 ( -2.125 2.083 -3.747) 4.785 0.978 ( -0.242 -1.847 -1.995) 2.730 1.080 ( 2.844 7.061 -7.128) 10.429 1.159 ( -1.378 3.110 2.083) 3.989 1.247 ( 1.545 1.218 2.554) 3.224 1.282 ( 0.364 -2.520 5.119) 5.717 1.536 ( 1.478 5.435 -2.420) 6.130 1.877 ( 8.415 5.201 7.576) 12.461 1.956 ( -11.182 -4.293 -5.995) 13.394 2.091 ( 1.672 -3.198 0.151) 3.612 2.193 ( -0.657 3.553 0.261) 3.623 2.339 ( -0.774 -5.346 2.257) 5.855 2.464 ( -0.078 -7.327 -6.516) 9.806 2.750 ( -3.155 -4.782 4.559) 7.322 2.958 ( 1.483 3.573 -0.691) 3.930 3.168 ( -0.882 6.398 2.843) 7.056 3.353 ( 1.833 0.448 -2.512) 3.142 4.730 ( 0.513 2.312 0.696) 2.468 4.932 ( -0.299 1.491 1.322) 2.015 5.255 ( -1.972 -5.028 0.389) 5.415 5.387 ( -4.765 1.671 -1.507) 5.270 5.564 ( 6.759 -3.242 -2.608) 7.937 5.890 ( -1.698 -0.121 -6.003) 6.240 ======================= Grid point 65 (15/44) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( -2.379 4.120 6.131) 7.761 0.486 ( -1.039 1.800 1.758) 2.723 0.700 ( 2.653 -4.594 1.477) 5.507 0.792 ( -1.127 1.952 -3.197) 3.912 0.847 ( 1.633 -2.829 -1.160) 3.466 0.934 ( 2.192 -3.796 2.389) 4.992 1.163 ( -3.380 5.854 -3.008) 7.399 1.195 ( -1.249 2.164 -0.674) 2.588 1.230 ( -1.505 2.607 5.675) 6.424 1.301 ( 0.678 -1.174 1.104) 1.748 1.685 ( -2.533 4.387 -9.485) 10.753 1.707 ( -0.151 0.261 -2.777) 2.793 2.067 ( 0.815 -1.411 4.489) 4.776 2.094 ( 1.127 -1.953 0.252) 2.269 2.149 ( -1.413 2.447 3.765) 4.707 2.307 ( -0.256 0.443 5.291) 5.315 2.416 ( 4.537 -7.859 -8.146) 12.195 2.686 ( 1.954 -3.384 4.549) 5.996 2.991 ( -1.131 1.959 0.664) 2.358 3.192 ( -3.442 5.961 2.325) 7.265 3.373 ( 0.582 -1.007 -3.588) 3.772 4.750 ( -1.122 1.943 0.726) 2.358 4.938 ( -1.186 2.053 1.935) 3.060 5.198 ( 3.631 -6.289 0.949) 7.323 5.351 ( -2.768 4.794 -2.498) 6.073 5.611 ( 3.189 -5.524 -2.336) 6.793 5.878 ( -0.859 1.487 -7.308) 7.507 ======================= Grid point 72 (16/44) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 3.447 5.971 4.855) 8.432 0.567 ( -1.496 -2.591 6.110) 6.804 0.608 ( -1.427 -2.472 -1.099) 3.059 0.782 ( 0.649 1.125 0.976) 1.624 0.822 ( -1.952 -3.381 0.334) 3.918 0.896 ( -1.645 -2.850 -0.321) 3.306 1.210 ( 0.933 1.616 -0.142) 1.872 1.212 ( 0.842 1.458 2.475) 2.994 1.235 ( -0.595 -1.031 0.947) 1.521 1.348 ( 4.287 7.425 -8.454) 12.041 1.664 ( 3.349 5.800 2.542) 7.164 1.814 ( -4.648 -8.050 -4.993) 10.551 2.012 ( 3.647 6.317 2.027) 7.571 2.059 ( 0.037 0.064 -0.138) 0.156 2.180 ( -4.368 -7.566 -6.232) 10.732 2.292 ( 2.779 4.813 2.527) 6.105 2.375 ( -1.432 -2.481 1.080) 3.061 2.628 ( -3.027 -5.243 8.055) 10.076 3.016 ( 0.890 1.542 1.488) 2.321 3.272 ( 2.004 3.471 0.219) 4.014 3.344 ( -0.662 -1.147 -2.109) 2.490 4.774 ( 0.813 1.408 1.011) 1.914 4.976 ( 1.651 2.860 1.548) 3.647 5.107 ( -3.730 -6.461 2.432) 7.847 5.444 ( 1.003 1.737 -4.245) 4.695 5.511 ( -0.775 -1.341 -3.382) 3.720 5.897 ( 0.214 0.370 -6.934) 6.947 ======================= Grid point 76 (17/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( -0.076 0.131 7.778) 7.779 0.340 ( -3.833 6.639 -0.507) 7.683 0.616 ( -4.672 8.091 0.476) 9.355 0.780 ( 2.611 -4.523 -0.527) 5.249 0.843 ( -2.027 3.511 -2.648) 4.842 1.025 ( 0.226 -0.391 0.024) 0.452 1.060 ( -0.893 1.546 0.617) 1.889 1.167 ( -1.031 1.786 1.022) 2.302 1.191 ( 1.444 -2.501 -3.086) 4.227 1.221 ( 1.445 -2.502 2.432) 3.777 1.535 ( -2.505 4.340 2.798) 5.739 1.770 ( 2.990 -5.179 6.992) 9.200 2.039 ( -0.839 1.454 -2.151) 2.729 2.091 ( 0.005 -0.008 -0.861) 0.861 2.246 ( 2.190 -3.794 -4.306) 6.143 2.449 ( 2.284 -3.957 -0.763) 4.632 2.771 ( -2.862 4.958 -0.781) 5.778 2.794 ( -1.368 2.369 -4.734) 5.467 2.843 ( 2.896 -5.016 5.018) 7.663 2.908 ( 0.119 -0.206 0.512) 0.564 3.315 ( -0.539 0.933 0.026) 1.078 4.675 ( -0.076 0.132 -0.373) 0.403 4.894 ( -0.304 0.527 0.015) 0.609 5.173 ( 1.534 -2.656 -5.611) 6.395 5.460 ( -1.703 2.949 -1.503) 3.722 5.652 ( -3.298 5.713 -1.612) 6.790 5.979 ( 4.268 -7.392 2.382) 8.862 ======================= Grid point 84 (18/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.305 ( -0.889 2.298 6.362) 6.823 0.485 ( -2.956 1.756 -2.600) 4.310 0.670 ( 0.598 -2.913 1.290) 3.242 0.774 ( -5.055 -1.673 2.155) 5.744 0.817 ( 3.002 -5.372 -4.967) 7.909 1.004 ( 3.587 3.266 -2.844) 5.623 1.052 ( -0.262 0.378 -4.621) 4.644 1.120 ( 2.481 -3.768 2.566) 5.190 1.193 ( 0.847 -2.053 -3.615) 4.242 1.248 ( -7.026 5.679 -1.149) 9.107 1.647 ( 3.720 2.284 3.575) 5.643 1.792 ( -10.287 7.114 10.098) 16.075 2.024 ( 6.404 -1.864 -4.864) 8.255 2.067 ( -1.077 -1.161 0.070) 1.585 2.177 ( 2.592 -0.432 -3.037) 4.016 2.395 ( -0.850 -1.923 1.447) 2.552 2.654 ( 8.140 -4.574 6.277) 11.251 2.835 ( 2.309 5.603 -5.454) 8.153 2.843 ( -5.559 -8.282 9.098) 13.501 2.986 ( -2.988 5.287 -6.227) 8.698 3.326 ( -1.034 -1.547 -4.147) 4.545 4.691 ( -0.916 0.785 -0.733) 1.412 4.901 ( 0.068 0.170 0.090) 0.204 5.106 ( 0.123 -5.884 -3.435) 6.815 5.507 ( 1.216 3.723 -0.164) 3.920 5.659 ( 0.756 -3.498 2.654) 4.455 5.930 ( 0.499 3.413 -4.858) 5.958 ======================= Grid point 90 (19/44) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 0.791 1.370 4.847) 5.099 0.464 ( -0.185 -0.321 2.974) 2.997 0.645 ( -1.256 -2.175 -8.294) 8.666 0.795 ( -1.808 -3.131 -1.207) 3.811 0.814 ( -2.450 -4.243 3.310) 5.913 0.952 ( -2.154 -3.731 1.713) 4.637 1.025 ( 1.820 3.152 -1.215) 3.837 1.125 ( -0.559 -0.969 -2.133) 2.409 1.156 ( 0.159 0.275 -3.112) 3.129 1.416 ( 3.025 5.239 1.245) 6.176 1.591 ( 0.083 0.143 -7.806) 7.808 1.914 ( 1.211 2.098 -3.834) 4.535 1.986 ( 0.856 1.482 7.119) 7.322 2.070 ( -0.622 -1.077 0.656) 1.406 2.132 ( 0.501 0.869 0.569) 1.153 2.429 ( 3.072 5.321 11.555) 13.087 2.504 ( -4.259 -7.376 -1.397) 8.631 2.831 ( -0.434 -0.752 2.293) 2.452 2.860 ( -1.773 -3.071 1.946) 4.045 3.047 ( 2.612 4.525 -5.142) 7.330 3.326 ( -1.871 -3.240 -6.109) 7.164 4.708 ( 0.243 0.421 -0.825) 0.958 4.899 ( 0.185 0.320 0.211) 0.426 5.070 ( -3.271 -5.666 -3.014) 7.204 5.504 ( 2.690 4.659 2.299) 5.850 5.637 ( -1.979 -3.427 -1.384) 4.193 5.951 ( 2.211 3.830 -4.203) 6.101 ======================= Grid point 92 (20/44) ======================= q-point: (-0.29 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( -1.957 3.390 3.708) 5.392 0.468 ( 2.422 -4.195 2.648) 5.521 0.669 ( -1.743 3.019 -0.987) 3.623 0.691 ( 1.796 -3.110 -4.504) 5.761 0.761 ( 0.281 -0.487 2.213) 2.284 0.918 ( 4.177 -7.234 0.300) 8.359 1.076 ( -0.573 0.993 -3.059) 3.267 1.108 ( -1.095 1.896 -2.158) 3.074 1.160 ( 1.097 -1.900 -3.698) 4.300 1.474 ( -7.607 13.175 -4.482) 15.860 1.635 ( 0.852 -1.476 0.434) 1.759 1.835 ( 4.795 -8.306 -1.691) 9.738 2.057 ( 0.089 -0.155 -0.056) 0.188 2.074 ( -4.990 8.643 2.609) 10.316 2.164 ( 0.504 -0.873 -2.509) 2.704 2.373 ( 0.073 -0.127 1.911) 1.916 2.571 ( 1.956 -3.387 12.062) 12.680 2.673 ( 3.296 -5.709 10.988) 12.814 2.905 ( -0.790 1.367 -3.453) 3.797 3.123 ( -3.615 6.262 -7.679) 10.547 3.268 ( 2.136 -3.700 -6.226) 7.551 4.715 ( -0.612 1.060 -1.136) 1.669 4.915 ( -0.714 1.236 -0.912) 1.694 4.994 ( 2.436 -4.219 -2.097) 5.304 5.567 ( -0.747 1.294 -1.131) 1.874 5.585 ( 1.142 -1.979 1.221) 2.590 5.994 ( -1.054 1.825 -3.126) 3.770 ======================= Grid point 110 (21/44) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 0.000 -0.000 8.282) 8.282 0.485 ( 0.000 0.000 8.282) 8.282 0.619 ( 0.000 0.000 8.832) 8.832 0.801 ( 0.000 -0.000 -0.272) 0.272 0.801 ( 0.000 0.000 -0.272) 0.272 0.863 ( 0.000 -0.000 6.056) 6.056 1.187 ( 0.000 -0.000 3.070) 3.070 1.187 ( 0.000 0.000 3.070) 3.070 1.223 ( 0.000 0.000 1.381) 1.381 1.409 ( 0.000 0.000 12.237) 12.237 1.525 ( 0.000 -0.000 -11.532) 11.532 1.525 ( 0.000 0.000 -11.532) 11.532 2.037 ( 0.000 -0.000 -0.390) 0.390 2.037 ( 0.000 0.000 -0.390) 0.390 2.501 ( 0.000 -0.000 0.619) 0.619 2.501 ( -0.000 0.000 0.619) 0.619 2.510 ( 0.000 0.000 -17.924) 17.924 2.570 ( 0.000 -0.000 -0.305) 0.305 2.997 ( 0.000 -0.000 2.975) 2.975 2.997 ( 0.000 0.000 2.975) 2.975 3.447 ( 0.000 0.000 5.461) 5.461 4.684 ( -0.000 0.000 0.048) 0.048 4.899 ( 0.000 -0.000 0.658) 0.658 4.899 ( 0.000 0.000 0.658) 0.658 5.371 ( 0.000 -0.000 -0.892) 0.892 5.371 ( -0.000 0.000 -0.892) 0.892 6.409 ( 0.000 -0.000 0.159) 0.159 ======================= Grid point 111 (22/44) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( -0.675 0.271 6.938) 6.976 0.531 ( -3.720 3.173 8.036) 9.407 0.612 ( 0.902 -2.987 5.432) 6.264 0.730 ( 1.224 -1.652 -0.012) 2.056 0.823 ( -1.889 5.492 -0.904) 5.878 0.981 ( 5.396 -2.404 0.666) 5.944 1.085 ( -2.949 -4.525 3.247) 6.302 1.211 ( 0.109 2.893 2.655) 3.928 1.245 ( -6.852 -0.797 -1.664) 7.096 1.306 ( -4.092 5.103 -1.369) 6.683 1.493 ( 8.261 -3.934 7.907) 12.093 1.737 ( 8.557 1.070 -9.167) 12.586 2.020 ( -2.022 2.672 0.244) 3.359 2.067 ( 1.445 0.492 -1.138) 1.904 2.337 ( -8.692 -4.653 0.451) 9.870 2.467 ( -3.806 2.883 -4.232) 6.380 2.567 ( 1.186 -4.956 -3.702) 6.299 2.614 ( 5.754 1.828 -7.123) 9.337 2.970 ( -1.061 -2.342 3.696) 4.502 3.045 ( 1.074 4.670 3.193) 5.758 3.383 ( -4.139 -1.839 3.692) 5.843 4.683 ( -0.240 0.504 0.087) 0.564 4.907 ( -0.281 2.055 0.653) 2.174 5.036 ( 7.059 3.949 -4.055) 9.048 5.397 ( 1.932 2.008 -1.141) 3.011 5.424 ( 6.040 -0.026 -1.058) 6.132 6.238 ( -12.279 -7.675 1.574) 14.565 ======================= Grid point 112 (23/44) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( -0.293 1.438 1.808) 2.328 0.499 ( -2.029 5.258 5.202) 7.669 0.635 ( 3.949 1.176 1.386) 4.347 0.758 ( 0.368 -0.535 -4.528) 4.575 0.840 ( 1.379 0.641 -3.702) 4.003 0.931 ( -2.461 -4.008 2.579) 5.364 1.056 ( -3.383 2.339 2.310) 4.717 1.090 ( -3.690 -0.068 -4.113) 5.526 1.245 ( 0.114 2.123 1.474) 2.587 1.329 ( -2.982 6.571 2.092) 7.513 1.616 ( 9.729 -8.350 8.262) 15.253 1.845 ( 3.412 -5.251 -8.316) 10.410 1.979 ( -4.055 3.825 4.913) 7.431 2.104 ( -0.369 3.821 -1.164) 4.011 2.178 ( -3.081 -0.582 3.014) 4.349 2.447 ( -1.803 2.741 -1.927) 3.805 2.520 ( 3.263 -9.798 -4.895) 11.429 2.752 ( 5.051 3.612 -5.118) 8.047 2.902 ( -3.169 -2.322 3.588) 5.320 3.109 ( -0.266 5.517 3.463) 6.519 3.299 ( -3.621 -0.493 -1.749) 4.051 4.691 ( -0.007 1.556 0.064) 1.557 4.926 ( 0.199 1.639 1.124) 1.997 5.121 ( -0.884 3.137 -4.078) 5.220 5.457 ( 1.245 1.952 0.128) 2.319 5.571 ( 9.978 -2.610 -3.220) 10.805 5.906 ( -12.669 -8.109 -0.751) 15.060 ======================= Grid point 113 (24/44) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 2.297 1.956 3.849) 4.890 0.495 ( -2.097 2.458 2.118) 3.864 0.604 ( -8.085 0.403 -5.646) 9.870 0.773 ( 0.398 0.375 -2.953) 3.003 0.873 ( 1.012 -1.944 2.513) 3.334 0.949 ( 5.627 2.966 -4.312) 7.684 1.048 ( 0.071 -1.713 1.242) 2.117 1.076 ( -0.886 4.584 -3.689) 5.950 1.240 ( -2.837 2.034 1.877) 3.963 1.377 ( 1.927 7.991 1.015) 8.283 1.587 ( -7.768 -5.298 5.495) 10.891 1.719 ( 2.118 -9.326 -3.647) 10.235 2.086 ( 5.323 2.108 2.609) 6.291 2.118 ( -1.007 2.150 0.383) 2.405 2.174 ( -1.849 3.717 2.617) 4.908 2.430 ( 3.249 -8.127 -8.237) 12.019 2.533 ( 5.309 -2.824 7.594) 9.687 2.741 ( -6.330 0.348 3.453) 7.219 2.914 ( 2.825 1.426 -3.945) 5.057 3.146 ( -1.819 5.105 4.218) 6.868 3.243 ( -2.808 1.255 -7.517) 8.122 4.710 ( -0.190 1.778 -0.039) 1.789 4.945 ( -0.274 1.747 2.300) 2.901 5.119 ( -2.375 3.371 -3.200) 5.219 5.453 ( 0.285 -4.389 2.191) 4.914 5.673 ( 1.279 -1.572 -0.533) 2.096 5.705 ( -0.031 -3.473 -9.137) 9.775 ======================= Grid point 118 (25/44) ======================= q-point: ( 0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 0.072 0.124 3.241) 3.244 0.553 ( 4.297 7.443 -0.268) 8.599 0.659 ( 1.900 3.291 2.740) 4.685 0.704 ( -0.284 -0.492 2.869) 2.925 0.808 ( -2.956 -5.120 -4.579) 7.478 0.963 ( -0.273 -0.472 -3.147) 3.194 1.030 ( -0.702 -1.215 5.426) 5.604 1.244 ( -0.663 -1.149 1.202) 1.790 1.258 ( 0.832 1.441 1.294) 2.108 1.392 ( -1.280 -2.217 5.848) 6.384 1.435 ( 3.256 5.640 0.384) 6.523 1.744 ( -0.054 -0.093 -7.470) 7.471 2.058 ( -0.071 -0.124 -0.703) 0.717 2.125 ( 2.626 4.548 -0.559) 5.281 2.234 ( -2.647 -4.585 6.913) 8.707 2.412 ( -4.336 -7.509 -3.695) 9.426 2.481 ( -0.918 -1.590 0.327) 1.865 2.724 ( 4.542 7.867 -9.638) 13.244 2.922 ( -1.684 -2.917 3.586) 4.920 3.139 ( 2.251 3.900 1.401) 4.716 3.332 ( -1.420 -2.459 0.601) 2.902 4.702 ( 0.759 1.315 -0.071) 1.520 4.935 ( 0.453 0.785 0.501) 1.036 5.162 ( 2.968 5.141 -6.339) 8.685 5.429 ( 1.121 1.941 -1.926) 2.955 5.462 ( 1.262 2.186 1.523) 2.948 5.986 ( -7.985 -13.830 0.315) 15.973 ======================= Grid point 119 (26/44) ======================= q-point: ( 0.29 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 1.153 1.480 4.501) 4.876 0.611 ( -6.489 3.768 3.804) 8.413 0.720 ( -1.964 1.390 -4.115) 4.767 0.766 ( 3.664 1.826 -0.897) 4.191 0.788 ( 4.732 -0.485 -0.302) 4.766 0.929 ( -0.084 3.499 -5.025) 6.123 0.996 ( 0.565 -4.684 0.111) 4.719 1.181 ( -5.182 4.275 -0.214) 6.722 1.276 ( -0.243 0.976 0.630) 1.187 1.395 ( 6.233 -8.784 3.884) 11.449 1.528 ( -3.544 8.575 1.284) 9.367 1.742 ( 1.607 -3.965 -5.888) 7.278 2.038 ( -0.958 1.232 0.841) 1.773 2.143 ( -1.158 -0.504 3.058) 3.308 2.217 ( -2.088 -0.280 0.220) 2.118 2.305 ( 3.659 -4.700 0.725) 6.000 2.460 ( 0.618 -1.384 3.875) 4.161 2.833 ( -3.697 -2.174 3.884) 5.786 2.891 ( 3.577 5.987 -6.031) 9.220 3.201 ( 0.437 3.235 0.196) 3.270 3.288 ( -1.698 -0.556 -3.675) 4.086 4.734 ( 0.414 2.430 -0.268) 2.479 4.955 ( 0.753 1.256 0.897) 1.717 5.190 ( -2.821 1.557 -4.777) 5.762 5.436 ( -2.888 -4.235 4.497) 6.819 5.503 ( 6.468 -3.238 -3.440) 8.010 5.775 ( -4.159 -2.536 -4.884) 6.898 ======================= Grid point 120 (27/44) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( -1.186 2.054 2.828) 3.691 0.539 ( -2.135 3.698 7.166) 8.342 0.695 ( -3.601 6.237 -6.308) 9.574 0.752 ( 0.814 -1.409 0.305) 1.656 0.824 ( 1.902 -3.294 1.212) 3.992 0.966 ( 2.579 -4.467 0.268) 5.165 1.044 ( -2.457 4.256 -6.500) 8.148 1.159 ( -1.649 2.857 -3.513) 4.819 1.277 ( -0.735 1.273 0.702) 1.629 1.412 ( 5.693 -9.860 5.111) 12.480 1.499 ( -3.017 5.226 -7.660) 9.751 1.729 ( -3.618 6.267 5.497) 9.088 2.085 ( 0.808 -1.399 -0.091) 1.618 2.116 ( 4.856 -8.410 -6.485) 11.678 2.145 ( 0.188 -0.325 1.967) 2.003 2.353 ( -1.736 3.007 1.426) 3.754 2.468 ( 1.900 -3.291 10.725) 11.378 2.764 ( 0.108 -0.186 3.295) 3.302 2.966 ( -2.074 3.592 -3.276) 5.286 3.223 ( -1.393 2.413 0.753) 2.886 3.265 ( -0.455 0.788 -7.275) 7.332 4.754 ( -1.221 2.115 -0.365) 2.470 4.978 ( -0.767 1.329 1.908) 2.448 5.152 ( 0.737 -1.277 -4.259) 4.507 5.368 ( 0.547 -0.947 3.061) 3.250 5.550 ( 3.841 -6.653 -3.938) 8.632 5.739 ( -1.449 2.510 -5.505) 6.221 ======================= Grid point 127 (28/44) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 3.248 5.626 4.293) 7.787 0.659 ( -0.988 -1.711 5.236) 5.597 0.686 ( -0.404 -0.699 5.605) 5.663 0.758 ( 0.372 0.645 -2.638) 2.741 0.799 ( -1.469 -2.544 -2.490) 3.851 0.901 ( -1.446 -2.504 0.443) 2.925 1.085 ( 4.183 7.246 -8.203) 11.717 1.233 ( -1.504 -2.605 -2.819) 4.123 1.234 ( -0.386 -0.669 -0.587) 0.970 1.308 ( 0.637 1.103 1.619) 2.059 1.644 ( -0.267 -0.463 -8.580) 8.597 1.713 ( 1.136 1.968 1.549) 2.750 2.046 ( 0.087 0.151 -1.239) 1.252 2.082 ( -2.189 -3.791 -2.050) 4.834 2.112 ( -1.417 -2.453 4.712) 5.498 2.392 ( 2.791 4.835 7.828) 9.615 2.434 ( -0.415 -0.719 4.258) 4.339 2.752 ( -2.061 -3.569 4.592) 6.170 3.013 ( 2.128 3.686 -2.284) 4.830 3.248 ( 0.827 1.432 -2.653) 3.126 3.274 ( -0.462 -0.800 -4.860) 4.947 4.779 ( 0.828 1.433 -0.453) 1.716 4.994 ( 1.632 2.826 0.120) 3.265 5.119 ( -3.583 -6.205 -1.623) 7.347 5.397 ( 0.206 0.358 0.108) 0.427 5.449 ( -0.890 -1.541 -2.523) 3.088 5.768 ( 0.229 0.396 -5.360) 5.379 ======================= Grid point 131 (29/44) ======================= q-point: (-0.14 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( -0.915 1.584 4.547) 4.902 0.469 ( 0.904 -1.566 8.522) 8.712 0.665 ( -2.081 3.605 3.932) 5.726 0.765 ( -0.404 0.700 -4.158) 4.236 0.774 ( -0.013 0.023 -0.209) 0.211 1.018 ( 5.588 -9.679 -5.223) 12.337 1.036 ( 2.016 -3.492 1.175) 4.200 1.083 ( -0.579 1.002 -3.859) 4.028 1.207 ( -0.630 1.091 2.567) 2.860 1.263 ( 1.079 -1.869 1.602) 2.688 1.717 ( -6.934 12.010 12.858) 18.912 1.880 ( -0.789 1.367 2.122) 2.645 1.960 ( -0.228 0.396 -4.353) 4.377 2.055 ( 1.394 -2.415 -3.680) 4.617 2.198 ( 3.774 -6.536 -0.114) 7.548 2.380 ( 1.173 -2.032 -4.361) 4.952 2.678 ( -2.824 4.891 -5.882) 8.154 2.686 ( -2.394 4.146 -5.956) 7.641 2.973 ( 1.499 -2.596 6.232) 6.915 2.994 ( 0.543 -0.941 5.538) 5.644 3.306 ( 2.356 -4.080 -0.717) 4.765 4.674 ( 0.032 -0.056 0.254) 0.262 4.902 ( -0.282 0.488 0.793) 0.972 5.090 ( -0.106 0.184 -2.878) 2.886 5.425 ( -1.327 2.298 -1.856) 3.238 5.599 ( -5.322 9.218 -3.167) 11.105 6.006 ( 7.770 -13.458 0.412) 15.545 ======================= Grid point 139 (30/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( -0.318 1.486 1.675) 2.261 0.466 ( -2.083 1.268 5.794) 6.286 0.669 ( 8.083 -2.780 -2.066) 8.794 0.734 ( -1.895 0.259 -1.488) 2.423 0.841 ( -6.908 -2.656 3.786) 8.313 0.947 ( -3.167 2.068 -4.888) 6.180 0.969 ( 2.488 0.877 -1.557) 3.063 1.089 ( 0.290 -0.594 -3.715) 3.773 1.192 ( 1.551 -6.846 2.542) 7.465 1.256 ( -3.946 2.059 1.417) 4.671 1.726 ( 10.595 -4.010 2.939) 11.703 1.921 ( 5.495 0.403 -4.364) 7.029 1.978 ( -6.936 5.435 7.081) 11.304 2.064 ( -3.034 -0.187 -0.065) 3.040 2.128 ( -0.837 -1.897 -2.110) 2.958 2.408 ( -5.191 0.854 2.256) 5.724 2.702 ( 5.122 9.202 -7.002) 12.647 2.810 ( 2.836 2.139 3.487) 4.978 2.875 ( -0.919 -0.362 -0.936) 1.360 3.012 ( -4.802 -6.247 7.232) 10.695 3.222 ( 1.914 -4.464 -6.060) 7.766 4.686 ( -0.913 0.513 0.261) 1.080 4.913 ( -0.808 -0.555 1.096) 1.470 5.060 ( 0.343 -3.904 -1.242) 4.111 5.481 ( -1.820 2.051 -2.047) 3.422 5.695 ( 4.037 -4.355 0.911) 6.008 5.803 ( 1.557 3.656 -7.526) 8.510 ======================= Grid point 145 (31/44) ======================= q-point: (-0.43 0.57 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 0.240 0.416 3.277) 3.312 0.492 ( 1.546 2.678 -1.580) 3.473 0.521 ( 0.627 1.086 2.843) 3.107 0.761 ( -0.758 -1.313 -2.513) 2.935 0.888 ( -0.975 -1.688 3.417) 3.934 0.976 ( -3.053 -5.289 0.226) 6.111 1.012 ( 1.224 2.120 -1.310) 2.777 1.080 ( 0.171 0.296 -4.085) 4.100 1.117 ( -3.359 -5.818 2.523) 7.176 1.423 ( 0.395 0.684 -0.012) 0.790 1.468 ( 1.691 2.929 -4.581) 5.694 1.875 ( 0.040 0.068 -0.244) 0.256 2.070 ( -0.640 -1.109 0.925) 1.579 2.077 ( -0.957 -1.658 0.154) 1.921 2.145 ( 0.506 0.876 0.807) 1.295 2.533 ( -0.142 -0.245 3.764) 3.774 2.664 ( 3.079 5.333 12.073) 13.553 2.720 ( 4.304 7.455 -6.126) 10.566 2.945 ( 0.464 0.803 -4.866) 4.953 3.026 ( -4.203 -7.279 7.964) 11.579 3.167 ( -2.274 -3.939 -9.958) 10.947 4.702 ( 0.120 0.207 0.207) 0.317 4.918 ( -0.607 -1.051 1.749) 2.129 5.029 ( -2.501 -4.332 -1.099) 5.121 5.520 ( 1.552 2.687 -0.524) 3.147 5.588 ( -1.926 -3.336 -3.573) 5.254 5.839 ( 2.974 5.151 -6.375) 8.719 ======================= Grid point 147 (32/44) ======================= q-point: (-0.29 0.57 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( -1.957 3.389 8.609) 9.457 0.526 ( -0.954 1.652 2.769) 3.362 0.631 ( -0.044 0.076 -0.885) 0.889 0.727 ( 0.607 -1.052 6.361) 6.476 0.770 ( 0.355 -0.616 -0.717) 1.010 0.921 ( 3.542 -6.136 -0.231) 7.089 1.037 ( -1.491 2.583 -1.565) 3.368 1.075 ( 1.139 -1.973 -0.950) 2.469 1.076 ( 0.264 -0.456 -4.467) 4.498 1.397 ( -6.771 11.727 -2.989) 13.867 1.644 ( 3.122 -5.407 0.496) 6.263 1.729 ( 5.971 -10.342 -7.139) 13.913 2.057 ( 0.117 -0.203 0.078) 0.247 2.128 ( -0.884 1.530 -1.282) 2.183 2.133 ( -1.691 2.929 2.294) 4.087 2.504 ( -3.871 6.705 10.266) 12.858 2.802 ( 1.813 -3.140 11.112) 11.688 2.840 ( -1.426 2.470 -3.216) 4.298 2.877 ( 2.489 -4.310 9.716) 10.917 2.942 ( -3.776 6.540 -10.647) 13.053 3.113 ( 3.333 -5.774 -9.332) 11.469 4.707 ( -0.573 0.992 0.316) 1.188 4.911 ( -0.361 0.626 0.586) 0.930 4.972 ( 2.123 -3.678 -0.047) 4.247 5.525 ( -1.086 1.881 -2.944) 3.658 5.577 ( 2.355 -4.079 -1.873) 5.069 5.895 ( -1.508 2.612 -6.414) 7.088 ======================= Grid point 165 (33/44) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 0.000 -0.000 0.321) 0.321 0.555 ( 0.000 0.000 0.321) 0.321 0.760 ( 0.000 0.000 5.398) 5.398 0.880 ( 0.000 -0.000 5.802) 5.802 0.880 ( 0.000 0.000 5.802) 5.802 0.886 ( 0.000 -0.000 -2.004) 2.004 1.229 ( 0.000 -0.000 1.119) 1.119 1.229 ( 0.000 0.000 1.119) 1.119 1.244 ( 0.000 0.000 0.598) 0.598 1.318 ( 0.000 -0.000 -8.024) 8.024 1.318 ( 0.000 0.000 -8.024) 8.024 1.740 ( 0.000 -0.000 19.830) 19.830 2.031 ( 0.000 -0.000 -0.212) 0.212 2.031 ( -0.000 0.000 -0.212) 0.212 2.140 ( -0.000 0.000 -19.893) 19.893 2.508 ( 0.000 -0.000 0.163) 0.163 2.508 ( 0.000 0.000 0.163) 0.163 2.566 ( 0.000 -0.000 -0.134) 0.134 3.040 ( 0.000 -0.000 1.227) 1.227 3.040 ( 0.000 0.000 1.227) 1.227 3.519 ( 0.000 0.000 1.850) 1.850 4.684 ( 0.000 0.000 0.021) 0.021 4.910 ( 0.000 -0.000 0.312) 0.312 4.910 ( 0.000 0.000 0.312) 0.312 5.357 ( 0.000 -0.000 -0.415) 0.415 5.357 ( -0.000 0.000 -0.415) 0.415 6.411 ( 0.000 -0.000 0.071) 0.071 ======================= Grid point 166 (34/44) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( -1.699 -2.251 4.160) 5.026 0.581 ( -0.352 2.470 -1.502) 2.912 0.700 ( -2.383 -6.600 4.625) 8.405 0.771 ( -2.544 -0.289 1.783) 3.120 0.816 ( -5.404 1.204 -0.391) 5.551 0.957 ( 1.968 -3.430 -2.658) 4.765 1.148 ( -4.415 -1.543 0.666) 4.724 1.203 ( -6.479 2.818 2.963) 7.661 1.246 ( 0.328 0.698 0.548) 0.946 1.325 ( 1.209 7.138 3.310) 7.960 1.485 ( 11.495 -4.663 -11.070) 16.627 1.787 ( 5.720 -1.562 14.684) 15.836 2.015 ( -1.470 2.037 -5.730) 6.256 2.029 ( -0.636 1.372 0.356) 1.553 2.234 ( 5.800 4.137 -8.448) 11.051 2.431 ( -8.367 2.051 2.266) 8.907 2.492 ( -0.999 -5.796 -3.459) 6.823 2.561 ( 3.102 -0.422 -0.611) 3.190 3.030 ( -0.128 -1.595 2.014) 2.572 3.082 ( 1.757 2.862 0.677) 3.426 3.432 ( -6.249 -3.226 1.307) 7.153 4.684 ( -0.051 0.247 0.041) 0.256 4.918 ( 0.289 1.179 0.371) 1.269 4.993 ( 5.073 2.528 -0.944) 5.747 5.378 ( 1.877 1.413 -0.589) 2.422 5.411 ( 4.582 1.509 -0.359) 4.837 6.253 ( -12.134 -7.245 0.270) 14.135 ======================= Grid point 167 (35/44) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( -3.295 -0.779 1.001) 3.531 0.597 ( -0.499 2.812 2.610) 3.868 0.640 ( -0.768 -3.804 -2.035) 4.382 0.704 ( 1.460 1.753 -0.559) 2.349 0.802 ( -0.490 -0.075 0.989) 1.106 0.943 ( 0.838 -4.037 -0.563) 4.161 1.002 ( -7.616 1.005 -3.455) 8.423 1.140 ( -3.270 0.504 3.707) 4.969 1.259 ( 0.005 0.711 0.032) 0.712 1.400 ( -2.859 8.193 5.175) 10.103 1.601 ( 8.953 -8.435 -8.453) 14.925 1.841 ( 1.242 -5.348 6.892) 8.811 2.027 ( 2.294 1.616 -1.032) 2.990 2.068 ( 0.303 5.188 -1.382) 5.378 2.273 ( -6.710 2.385 5.130) 8.777 2.375 ( -1.724 -4.162 -3.391) 5.638 2.454 ( 6.930 3.299 -2.774) 8.161 2.659 ( 6.531 1.991 -2.999) 7.457 2.988 ( -2.332 -3.020 3.799) 5.384 3.128 ( -0.432 1.959 -1.068) 2.273 3.280 ( -6.180 -2.134 -0.189) 6.541 4.692 ( 0.319 0.868 0.040) 0.926 4.944 ( 1.150 1.408 0.560) 1.902 5.069 ( 0.756 1.527 -1.348) 2.173 5.451 ( 2.505 3.378 -0.469) 4.231 5.524 ( 6.434 -0.740 -1.229) 6.592 5.896 ( -15.187 -9.242 -0.260) 17.780 ======================= Grid point 168 (36/44) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( -4.666 2.325 -5.315) 7.445 0.575 ( -0.268 -0.727 3.997) 4.072 0.634 ( -0.967 1.457 2.751) 3.260 0.709 ( -3.533 -2.693 -2.114) 4.920 0.863 ( 6.578 4.269 -2.281) 8.167 0.928 ( 1.965 -1.245 1.157) 2.598 0.968 ( -0.862 0.203 -4.364) 4.453 1.092 ( -1.982 0.190 1.139) 2.294 1.261 ( -0.491 0.856 0.406) 1.067 1.380 ( -3.238 0.291 -0.036) 3.251 1.636 ( -1.481 2.529 -0.855) 3.053 1.767 ( 0.830 -6.390 5.975) 8.787 2.105 ( 3.660 -1.304 0.314) 3.898 2.116 ( 0.323 3.449 -0.763) 3.547 2.217 ( -4.517 6.181 1.518) 7.805 2.280 ( 1.513 -10.189 -5.538) 11.695 2.662 ( 8.151 6.167 4.613) 11.214 2.808 ( 5.296 1.092 -1.171) 5.533 2.877 ( -4.559 -3.990 4.762) 7.706 3.069 ( -5.792 0.315 -8.259) 10.092 3.215 ( -1.227 1.258 1.524) 2.326 4.709 ( 0.201 0.947 -0.019) 0.968 4.986 ( 1.111 1.736 1.440) 2.514 5.076 ( -0.791 1.175 -1.103) 1.795 5.488 ( -2.260 -0.761 1.853) 3.020 5.554 ( -0.027 -4.405 -5.604) 7.128 5.665 ( -0.721 -0.910 -0.244) 1.186 ======================= Grid point 173 (37/44) ======================= q-point: ( 0.14 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 0.296 0.514 2.194) 2.273 0.612 ( 0.011 0.019 4.371) 4.371 0.623 ( 0.381 0.659 -5.775) 5.825 0.764 ( -1.351 -2.339 0.116) 2.704 0.778 ( 0.050 0.086 2.897) 2.898 0.897 ( -1.266 -2.192 -2.410) 3.495 1.087 ( -2.490 -4.312 0.086) 4.980 1.261 ( -0.009 -0.015 -1.898) 1.898 1.265 ( -0.188 -0.326 1.230) 1.286 1.342 ( -2.423 -4.196 -9.789) 10.922 1.533 ( 5.892 10.206 9.074) 14.873 1.738 ( -1.583 -2.742 7.827) 8.443 2.037 ( -0.254 -0.440 -1.566) 1.646 2.096 ( 2.452 4.247 -2.907) 5.701 2.319 ( -5.348 -9.262 -4.886) 11.758 2.367 ( 3.832 6.637 3.740) 8.528 2.516 ( -0.097 -0.168 2.513) 2.520 2.537 ( 3.247 5.624 -6.418) 9.130 2.996 ( -1.307 -2.264 3.612) 4.459 3.140 ( 1.344 2.327 -1.333) 3.000 3.328 ( -3.343 -5.791 -0.962) 6.756 4.696 ( 0.524 0.908 -0.540) 1.180 4.936 ( 0.424 0.734 -0.413) 0.943 5.078 ( 2.226 3.856 -2.479) 5.096 5.398 ( 0.827 1.432 -0.936) 1.900 5.495 ( 2.855 4.945 1.966) 6.039 5.993 ( -9.152 -15.852 0.437) 18.309 ======================= Grid point 174 (38/44) ======================= q-point: ( 0.29 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( -0.726 4.640 -0.025) 4.696 0.608 ( -2.479 2.112 -2.886) 4.351 0.679 ( -0.864 3.662 -0.454) 3.790 0.773 ( 0.593 3.796 3.175) 4.984 0.804 ( 1.565 1.198 -0.903) 2.168 0.856 ( 2.303 -2.283 -0.937) 3.376 0.986 ( -2.602 -3.279 -1.603) 4.483 1.147 ( -5.771 -0.216 -3.363) 6.683 1.270 ( 0.347 -0.508 -1.241) 1.385 1.365 ( 6.762 -7.356 -4.765) 11.069 1.578 ( -7.798 0.856 4.708) 9.149 1.793 ( 8.006 1.132 8.205) 11.520 2.011 ( -1.017 -1.990 -3.279) 3.968 2.140 ( -2.192 -3.997 -2.398) 5.151 2.164 ( -0.174 -1.491 -1.745) 2.302 2.424 ( -5.032 6.719 6.388) 10.548 2.568 ( 7.193 1.977 6.711) 10.034 2.732 ( 7.164 7.558 -8.861) 13.673 2.918 ( -3.823 -3.921 4.663) 7.193 3.156 ( -2.701 0.867 -4.632) 5.431 3.228 ( -1.317 -2.731 -2.642) 4.022 4.721 ( 0.477 1.832 -1.024) 2.152 4.960 ( 1.807 0.351 -0.464) 1.898 5.107 ( -1.465 0.661 -3.502) 3.853 5.447 ( 4.006 -1.872 -1.716) 4.743 5.535 ( -3.264 -2.454 5.609) 6.938 5.714 ( -4.733 -4.171 -1.521) 6.489 ======================= Grid point 175 (39/44) ======================= q-point: ( 0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( -6.123 10.606 -7.220) 14.217 0.603 ( -1.395 2.415 5.089) 5.803 0.668 ( -1.682 2.914 4.488) 5.609 0.687 ( -0.336 0.583 -4.905) 4.951 0.887 ( 1.666 -2.885 2.464) 4.144 0.931 ( 1.434 -2.484 -3.398) 4.447 0.961 ( -1.812 3.139 -1.187) 3.814 1.080 ( 0.184 -0.319 -3.149) 3.170 1.270 ( 0.523 -0.906 -1.665) 1.966 1.413 ( -2.585 4.477 -1.710) 5.445 1.450 ( 6.393 -11.072 -0.334) 12.790 1.889 ( -0.875 1.516 8.828) 9.000 1.984 ( 3.343 -5.791 -5.761) 8.826 2.083 ( 0.897 -1.554 -0.153) 1.801 2.163 ( -0.543 0.940 0.186) 1.101 2.410 ( -4.449 7.705 4.147) 9.816 2.697 ( 2.685 -4.650 12.327) 13.446 2.815 ( -0.631 1.093 1.960) 2.331 2.868 ( -1.674 2.900 -6.347) 7.176 3.100 ( -1.510 2.616 -9.447) 9.918 3.216 ( 0.708 -1.226 -1.726) 2.232 4.738 ( -0.914 1.583 -1.158) 2.164 4.996 ( 0.408 -0.707 -0.419) 0.917 5.075 ( 0.819 -1.419 -3.323) 3.705 5.433 ( 0.655 -1.135 3.282) 3.534 5.484 ( 2.063 -3.573 -1.476) 4.382 5.690 ( -1.249 2.163 0.206) 2.507 ======================= Grid point 182 (40/44) ======================= q-point: ( 0.29 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 3.420 5.923 3.746) 7.798 0.674 ( 1.758 3.044 -4.304) 5.558 0.723 ( -0.461 -0.798 -2.990) 3.129 0.770 ( -1.332 -2.307 2.981) 3.998 0.805 ( -0.227 -0.394 5.099) 5.119 0.898 ( -1.702 -2.947 -1.011) 3.550 0.976 ( 4.501 7.796 -2.507) 9.345 1.120 ( -1.218 -2.110 -7.617) 7.998 1.185 ( -2.198 -3.807 -4.196) 6.077 1.339 ( 1.404 2.432 1.223) 3.063 1.551 ( -1.174 -2.034 -0.605) 2.425 1.702 ( -4.261 -7.380 -2.165) 8.792 2.057 ( 2.519 4.364 1.675) 5.310 2.069 ( -0.196 -0.339 0.384) 0.549 2.164 ( -0.873 -1.512 0.940) 1.983 2.545 ( 1.142 1.978 7.506) 7.846 2.583 ( 1.619 2.804 10.837) 11.311 2.817 ( -2.259 -3.912 2.480) 5.153 2.917 ( 3.682 6.377 -7.270) 10.348 3.162 ( -1.126 -1.950 -6.665) 7.035 3.171 ( -0.397 -0.688 -5.197) 5.258 4.758 ( 0.745 1.290 -1.579) 2.171 4.977 ( 0.974 1.687 -1.778) 2.638 5.058 ( -2.499 -4.328 -3.818) 6.290 5.429 ( -0.075 -0.130 0.577) 0.596 5.441 ( -1.691 -2.928 3.732) 5.036 5.716 ( 0.616 1.068 0.306) 1.270 ======================= Grid point 186 (41/44) ======================= q-point: (-0.14 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 0.476 -0.824 6.564) 6.633 0.542 ( 0.765 -1.325 -1.708) 2.293 0.689 ( 0.611 -1.058 -2.507) 2.789 0.752 ( 0.009 -0.016 3.062) 3.062 0.770 ( -0.648 1.123 -0.249) 1.321 0.926 ( 2.624 -4.545 -3.679) 6.409 1.066 ( 2.653 -4.595 1.646) 5.555 1.108 ( 1.634 -2.830 7.513) 8.192 1.254 ( -0.459 0.795 2.172) 2.358 1.279 ( 0.775 -1.342 0.023) 1.549 1.740 ( -5.977 10.352 -10.995) 16.241 1.910 ( 1.951 -3.380 -4.992) 6.336 1.979 ( -3.975 6.884 6.653) 10.366 1.993 ( 1.357 -2.351 3.009) 4.053 2.235 ( 5.192 -8.993 3.513) 10.963 2.339 ( -3.942 6.827 1.092) 7.958 2.571 ( -1.844 3.194 -5.623) 6.725 2.579 ( -1.004 1.738 -4.118) 4.581 3.038 ( 0.510 -0.884 0.085) 1.024 3.088 ( -0.437 0.757 3.917) 4.013 3.305 ( 4.302 -7.452 0.918) 8.653 4.684 ( -0.171 0.297 0.648) 0.733 4.921 ( -0.334 0.579 1.016) 1.216 5.058 ( -1.139 1.973 -0.351) 2.305 5.397 ( -0.934 1.618 -0.814) 2.037 5.540 ( -4.346 7.527 -2.739) 9.112 6.003 ( 8.939 -15.484 -0.529) 17.887 ======================= Grid point 194 (42/44) ======================= q-point: (-0.29 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 4.877 4.798 2.491) 7.280 0.575 ( -4.042 0.290 2.338) 4.679 0.653 ( 4.975 0.096 1.748) 5.274 0.767 ( 1.548 2.149 3.299) 4.231 0.823 ( -2.107 5.193 -3.218) 6.463 0.888 ( -4.294 -3.285 -3.011) 6.189 0.965 ( 1.605 -1.374 0.475) 2.166 1.071 ( 0.000 -3.414 2.799) 4.415 1.236 ( 0.062 -4.139 1.996) 4.596 1.295 ( -3.766 -1.174 2.554) 4.700 1.690 ( 12.432 -3.531 -5.730) 14.137 1.926 ( -0.438 -6.395 3.598) 7.350 1.954 ( -5.127 3.763 -6.230) 8.903 2.111 ( 0.659 -3.713 0.415) 3.794 2.122 ( -2.385 3.276 3.307) 5.230 2.500 ( 0.015 9.644 3.835) 10.379 2.578 ( -1.427 7.140 -2.494) 7.696 2.724 ( -8.452 1.857 -6.127) 10.603 2.979 ( 5.137 -0.717 2.631) 5.815 3.079 ( 2.885 -3.193 0.042) 4.303 3.168 ( 0.371 -6.155 2.863) 6.799 4.699 ( -0.702 0.974 1.037) 1.586 4.940 ( -1.705 -0.527 1.429) 2.286 5.060 ( 0.699 -1.700 1.267) 2.233 5.445 ( -2.687 0.247 -1.232) 2.967 5.658 ( 3.903 -0.420 -7.003) 8.028 5.702 ( 3.682 -3.215 0.066) 4.888 ======================= Grid point 200 (43/44) ======================= q-point: (-0.43 0.57 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 5.966 10.333 2.455) 12.181 0.590 ( 0.857 1.485 4.425) 4.745 0.644 ( 0.957 1.658 6.723) 6.990 0.698 ( 0.342 0.592 -4.076) 4.133 0.907 ( 0.101 0.175 -0.737) 0.764 0.930 ( -1.473 -2.551 -3.728) 4.751 0.981 ( 1.290 2.234 -1.601) 3.036 1.046 ( -1.195 -2.070 0.585) 2.461 1.205 ( -3.508 -6.076 4.889) 8.552 1.412 ( 2.305 3.992 -1.382) 4.812 1.431 ( -3.412 -5.909 0.980) 6.893 1.896 ( -3.722 -6.447 2.499) 7.853 2.032 ( 0.754 1.306 -4.599) 4.840 2.079 ( -0.953 -1.651 0.164) 1.913 2.159 ( 0.616 1.067 0.529) 1.341 2.515 ( 6.753 11.697 -5.987) 14.774 2.724 ( 0.760 1.317 6.683) 6.854 2.867 ( -0.319 -0.552 -3.046) 3.112 2.875 ( 1.574 2.726 5.992) 6.769 2.963 ( -1.720 -2.980 -7.106) 7.895 3.152 ( -2.586 -4.479 4.889) 7.117 4.715 ( 0.421 0.729 1.076) 1.366 4.963 ( -1.046 -1.812 2.539) 3.290 5.030 ( -1.649 -2.857 1.191) 3.507 5.490 ( 0.319 0.552 -2.402) 2.485 5.511 ( -1.347 -2.333 -3.591) 4.489 5.733 ( 2.133 3.695 -4.066) 5.894 ======================= Grid point 202 (44/44) ======================= q-point: (-0.29 0.57 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -2.086 3.612 3.972) 5.760 0.639 ( -0.464 0.804 5.244) 5.326 0.648 ( -3.206 5.553 0.995) 6.489 0.781 ( 1.171 -2.028 2.271) 3.262 0.846 ( 0.144 -0.250 4.332) 4.342 0.892 ( 1.565 -2.710 -2.927) 4.285 0.978 ( -3.264 5.654 -2.733) 7.077 1.035 ( 0.126 -0.218 0.161) 0.299 1.098 ( 3.927 -6.802 3.666) 8.667 1.359 ( -4.074 7.057 -1.169) 8.232 1.602 ( 4.435 -7.682 -5.189) 10.277 1.661 ( 4.812 -8.335 1.521) 9.744 2.060 ( 0.122 -0.212 0.186) 0.307 2.103 ( -2.276 3.942 -1.575) 4.816 2.163 ( -0.039 0.068 0.862) 0.866 2.715 ( -4.538 7.860 9.423) 13.083 2.727 ( -2.958 5.123 -10.810) 12.323 2.765 ( -2.869 4.969 -4.535) 7.313 2.913 ( 3.584 -6.208 -5.967) 9.327 3.017 ( 2.488 -4.310 7.173) 8.731 3.046 ( 1.496 -2.591 7.626) 8.192 4.726 ( -0.631 1.093 1.523) 1.978 4.937 ( -0.398 0.689 1.946) 2.103 4.995 ( 2.062 -3.571 2.345) 4.744 5.465 ( -0.807 1.397 -2.840) 3.266 5.519 ( 2.715 -4.702 -3.828) 6.643 5.774 ( -1.349 2.337 -5.241) 5.895 =================== 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 3/9261 10.0 4.207 4.207 6.227 -0.000 -0.000 -0.000 3/9261 20.0 2.043 2.043 2.538 -0.000 -0.000 -0.000 3/9261 30.0 1.511 1.511 1.822 -0.000 -0.000 -0.000 3/9261 40.0 1.234 1.234 1.488 -0.000 -0.000 -0.000 3/9261 50.0 1.047 1.047 1.266 -0.000 -0.000 -0.000 3/9261 60.0 0.909 0.909 1.100 -0.000 -0.000 -0.000 3/9261 70.0 0.803 0.803 0.972 -0.000 -0.000 -0.000 3/9261 80.0 0.719 0.719 0.869 -0.000 -0.000 -0.000 3/9261 90.0 0.650 0.650 0.786 -0.000 -0.000 -0.000 3/9261 100.0 0.593 0.593 0.716 -0.000 -0.000 -0.000 3/9261 110.0 0.545 0.545 0.657 -0.000 -0.000 -0.000 3/9261 120.0 0.504 0.504 0.607 -0.000 0.000 -0.000 3/9261 130.0 0.469 0.469 0.564 -0.000 0.000 -0.000 3/9261 140.0 0.438 0.438 0.527 -0.000 0.000 -0.000 3/9261 150.0 0.411 0.411 0.494 -0.000 0.000 -0.000 3/9261 160.0 0.387 0.387 0.464 -0.000 0.000 -0.000 3/9261 170.0 0.366 0.366 0.438 -0.000 0.000 -0.000 3/9261 180.0 0.346 0.346 0.415 -0.000 0.000 -0.000 3/9261 190.0 0.329 0.329 0.394 -0.000 0.000 -0.000 3/9261 200.0 0.313 0.313 0.375 -0.000 0.000 -0.000 3/9261 210.0 0.299 0.299 0.358 -0.000 0.000 -0.000 3/9261 220.0 0.286 0.286 0.342 -0.000 0.000 -0.000 3/9261 230.0 0.274 0.274 0.328 -0.000 0.000 -0.000 3/9261 240.0 0.263 0.263 0.315 -0.000 0.000 -0.000 3/9261 250.0 0.253 0.253 0.302 -0.000 0.000 -0.000 3/9261 260.0 0.243 0.243 0.291 -0.000 0.000 -0.000 3/9261 270.0 0.235 0.235 0.280 -0.000 0.000 -0.000 3/9261 280.0 0.226 0.226 0.271 -0.000 0.000 -0.000 3/9261 290.0 0.219 0.219 0.261 -0.000 0.000 -0.000 3/9261 300.0 0.212 0.212 0.253 -0.000 0.000 -0.000 3/9261 310.0 0.205 0.205 0.245 -0.000 0.000 -0.000 3/9261 320.0 0.199 0.199 0.237 -0.000 0.000 -0.000 3/9261 330.0 0.193 0.193 0.230 -0.000 0.000 -0.000 3/9261 340.0 0.187 0.187 0.224 -0.000 0.000 -0.000 3/9261 350.0 0.182 0.182 0.217 -0.000 0.000 -0.000 3/9261 360.0 0.177 0.177 0.211 -0.000 0.000 -0.000 3/9261 370.0 0.172 0.172 0.206 -0.000 0.000 -0.000 3/9261 380.0 0.168 0.168 0.200 -0.000 0.000 -0.000 3/9261 390.0 0.164 0.164 0.195 -0.000 0.000 -0.000 3/9261 400.0 0.160 0.160 0.190 -0.000 0.000 -0.000 3/9261 410.0 0.156 0.156 0.186 -0.000 0.000 -0.000 3/9261 420.0 0.152 0.152 0.181 -0.000 0.000 -0.000 3/9261 430.0 0.149 0.149 0.177 -0.000 0.000 -0.000 3/9261 440.0 0.145 0.145 0.173 -0.000 0.000 -0.000 3/9261 450.0 0.142 0.142 0.169 -0.000 0.000 -0.000 3/9261 460.0 0.139 0.139 0.166 -0.000 0.000 -0.000 3/9261 470.0 0.136 0.136 0.162 -0.000 0.000 -0.000 3/9261 480.0 0.133 0.133 0.159 -0.000 0.000 -0.000 3/9261 490.0 0.131 0.131 0.156 -0.000 0.000 -0.000 3/9261 500.0 0.128 0.128 0.153 -0.000 0.000 -0.000 3/9261 510.0 0.125 0.125 0.150 -0.000 0.000 -0.000 3/9261 520.0 0.123 0.123 0.147 -0.000 0.000 -0.000 3/9261 530.0 0.121 0.121 0.144 -0.000 0.000 -0.000 3/9261 540.0 0.119 0.119 0.141 -0.000 0.000 -0.000 3/9261 550.0 0.116 0.116 0.139 -0.000 0.000 -0.000 3/9261 560.0 0.114 0.114 0.136 -0.000 0.000 -0.000 3/9261 570.0 0.112 0.112 0.134 -0.000 0.000 -0.000 3/9261 580.0 0.110 0.110 0.132 -0.000 0.000 -0.000 3/9261 590.0 0.109 0.109 0.130 -0.000 0.000 -0.000 3/9261 600.0 0.107 0.107 0.127 -0.000 0.000 -0.000 3/9261 610.0 0.105 0.105 0.125 -0.000 0.000 -0.000 3/9261 620.0 0.103 0.103 0.123 -0.000 0.000 -0.000 3/9261 630.0 0.102 0.102 0.121 -0.000 0.000 -0.000 3/9261 640.0 0.100 0.100 0.119 -0.000 0.000 -0.000 3/9261 650.0 0.099 0.099 0.118 -0.000 0.000 -0.000 3/9261 660.0 0.097 0.097 0.116 -0.000 0.000 -0.000 3/9261 670.0 0.096 0.096 0.114 -0.000 0.000 -0.000 3/9261 680.0 0.094 0.094 0.112 -0.000 0.000 -0.000 3/9261 690.0 0.093 0.093 0.111 -0.000 0.000 -0.000 3/9261 700.0 0.092 0.092 0.109 -0.000 0.000 -0.000 3/9261 710.0 0.090 0.090 0.108 -0.000 0.000 -0.000 3/9261 720.0 0.089 0.089 0.106 -0.000 0.000 -0.000 3/9261 730.0 0.088 0.088 0.105 -0.000 0.000 -0.000 3/9261 740.0 0.087 0.087 0.103 -0.000 0.000 -0.000 3/9261 750.0 0.086 0.086 0.102 -0.000 0.000 -0.000 3/9261 760.0 0.084 0.084 0.101 -0.000 0.000 -0.000 3/9261 770.0 0.083 0.083 0.099 -0.000 0.000 -0.000 3/9261 780.0 0.082 0.082 0.098 -0.000 0.000 -0.000 3/9261 790.0 0.081 0.081 0.097 -0.000 0.000 -0.000 3/9261 800.0 0.080 0.080 0.096 -0.000 0.000 -0.000 3/9261 810.0 0.079 0.079 0.094 -0.000 0.000 -0.000 3/9261 820.0 0.078 0.078 0.093 -0.000 0.000 -0.000 3/9261 830.0 0.077 0.077 0.092 -0.000 0.000 -0.000 3/9261 840.0 0.076 0.076 0.091 -0.000 0.000 -0.000 3/9261 850.0 0.076 0.076 0.090 -0.000 0.000 -0.000 3/9261 860.0 0.075 0.075 0.089 -0.000 0.000 -0.000 3/9261 870.0 0.074 0.074 0.088 -0.000 0.000 -0.000 3/9261 880.0 0.073 0.073 0.087 -0.000 0.000 -0.000 3/9261 890.0 0.072 0.072 0.086 -0.000 0.000 -0.000 3/9261 900.0 0.071 0.071 0.085 -0.000 0.000 -0.000 3/9261 910.0 0.071 0.071 0.084 -0.000 0.000 -0.000 3/9261 920.0 0.070 0.070 0.083 -0.000 0.000 -0.000 3/9261 930.0 0.069 0.069 0.082 -0.000 0.000 -0.000 3/9261 940.0 0.068 0.068 0.081 -0.000 0.000 -0.000 3/9261 950.0 0.068 0.068 0.081 -0.000 0.000 -0.000 3/9261 960.0 0.067 0.067 0.080 -0.000 0.000 -0.000 3/9261 970.0 0.066 0.066 0.079 -0.000 0.000 -0.000 3/9261 980.0 0.066 0.066 0.078 -0.000 0.000 -0.000 3/9261 990.0 0.065 0.065 0.077 -0.000 0.000 -0.000 3/9261 1000.0 0.064 0.064 0.077 -0.000 0.000 -0.000 3/9261 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:04:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|