----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:52:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.070333464999999 4.070333464999999 8.137599075000001 b 4.070333464999999 -4.070333464999999 8.137599075000001 c 4.070333464999999 4.070333464999999 -8.137599075000001 Atomic positions (fractional): *1 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 *2 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 3 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 *4 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 *5 I 0.63155644673881 0.63155644673881 0.50896769864417 126.904 6 I 0.12258874809464 0.63155644673881 0.00000000000000 126.904 7 I 0.87741125190536 0.87741125190536 0.50896769864417 126.904 8 I 0.36844355326119 0.87741125190536 0.00000000000000 126.904 9 I 0.63155644673881 0.12258874809464 0.00000000000000 126.904 10 I 0.12258874809464 0.12258874809464 0.49103230135583 126.904 11 I 0.36844355326119 0.36844355326119 0.49103230135583 126.904 12 I 0.87741125190536 0.36844355326119 0.00000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.140666929999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.140666929999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.275198150000001 Atomic positions (fractional): *1 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 1 *2 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 2 3 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 3 4 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 2 6 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 3 *7 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 4 8 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 4 *9 I 0.25448384932208 0.25448384932208 0.37707259741673 126.904 > 5 10 I 0.25448384932208 0.74551615067792 0.37707259741673 126.904 > 6 11 I 0.75448384932208 0.75448384932208 0.12292740258327 126.904 > 7 12 I 0.75448384932208 0.24551615067792 0.12292740258327 126.904 > 8 13 I 0.74551615067792 0.25448384932208 0.37707259741673 126.904 > 9 14 I 0.74551615067792 0.74551615067792 0.37707259741673 126.904 > 10 15 I 0.24551615067792 0.24551615067792 0.12292740258327 126.904 > 11 16 I 0.24551615067792 0.75448384932208 0.12292740258327 126.904 > 12 17 I 0.75448384932208 0.75448384932208 0.87707259741673 126.904 > 5 18 I 0.75448384932208 0.24551615067792 0.87707259741673 126.904 > 6 19 I 0.25448384932208 0.25448384932208 0.62292740258327 126.904 > 7 20 I 0.25448384932208 0.74551615067792 0.62292740258327 126.904 > 8 21 I 0.24551615067792 0.75448384932208 0.87707259741673 126.904 > 9 22 I 0.24551615067792 0.24551615067792 0.87707259741673 126.904 > 10 23 I 0.74551615067792 0.74551615067792 0.62292740258327 126.904 > 11 24 I 0.74551615067792 0.25448384932208 0.62292740258327 126.904 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.281333859999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.281333859999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.275198150000001 Atomic positions (fractional): *1 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 1 3 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 1 4 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 1 *5 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 2 6 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 2 7 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 2 8 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 2 9 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 3 10 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 3 11 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 3 12 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 3 13 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 1 14 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 1 15 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 1 16 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 1 17 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 2 18 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 2 19 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 2 20 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 2 21 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 3 22 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 3 23 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 3 24 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 3 *25 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 4 26 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 4 27 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 4 28 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 4 29 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 4 30 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 4 31 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 4 32 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 4 *33 I 0.12724192466104 0.12724192466104 0.37707259741673 126.904 > 5 34 I 0.62724192466104 0.12724192466104 0.37707259741673 126.904 > 5 35 I 0.12724192466104 0.62724192466104 0.37707259741673 126.904 > 5 36 I 0.62724192466104 0.62724192466104 0.37707259741673 126.904 > 5 37 I 0.12724192466104 0.37275807533896 0.37707259741673 126.904 > 6 38 I 0.62724192466104 0.37275807533896 0.37707259741673 126.904 > 6 39 I 0.12724192466104 0.87275807533896 0.37707259741673 126.904 > 6 40 I 0.62724192466104 0.87275807533896 0.37707259741673 126.904 > 6 41 I 0.37724192466104 0.37724192466104 0.12292740258327 126.904 > 7 42 I 0.87724192466104 0.37724192466104 0.12292740258327 126.904 > 7 43 I 0.37724192466104 0.87724192466104 0.12292740258327 126.904 > 7 44 I 0.87724192466104 0.87724192466104 0.12292740258327 126.904 > 7 45 I 0.37724192466104 0.12275807533896 0.12292740258327 126.904 > 8 46 I 0.87724192466104 0.12275807533896 0.12292740258327 126.904 > 8 47 I 0.37724192466104 0.62275807533896 0.12292740258327 126.904 > 8 48 I 0.87724192466104 0.62275807533896 0.12292740258327 126.904 > 8 49 I 0.37275807533896 0.12724192466104 0.37707259741673 126.904 > 9 50 I 0.87275807533896 0.12724192466104 0.37707259741673 126.904 > 9 51 I 0.37275807533896 0.62724192466104 0.37707259741673 126.904 > 9 52 I 0.87275807533896 0.62724192466104 0.37707259741673 126.904 > 9 53 I 0.37275807533896 0.37275807533896 0.37707259741673 126.904 > 10 54 I 0.87275807533896 0.37275807533896 0.37707259741673 126.904 > 10 55 I 0.37275807533896 0.87275807533896 0.37707259741673 126.904 > 10 56 I 0.87275807533896 0.87275807533896 0.37707259741673 126.904 > 10 57 I 0.12275807533896 0.12275807533896 0.12292740258327 126.904 > 11 58 I 0.62275807533896 0.12275807533896 0.12292740258327 126.904 > 11 59 I 0.12275807533896 0.62275807533896 0.12292740258327 126.904 > 11 60 I 0.62275807533896 0.62275807533896 0.12292740258327 126.904 > 11 61 I 0.12275807533896 0.37724192466104 0.12292740258327 126.904 > 12 62 I 0.62275807533896 0.37724192466104 0.12292740258327 126.904 > 12 63 I 0.12275807533896 0.87724192466104 0.12292740258327 126.904 > 12 64 I 0.62275807533896 0.87724192466104 0.12292740258327 126.904 > 12 65 I 0.37724192466104 0.37724192466104 0.87707259741673 126.904 > 5 66 I 0.87724192466104 0.37724192466104 0.87707259741673 126.904 > 5 67 I 0.37724192466104 0.87724192466104 0.87707259741673 126.904 > 5 68 I 0.87724192466104 0.87724192466104 0.87707259741673 126.904 > 5 69 I 0.37724192466104 0.12275807533896 0.87707259741673 126.904 > 6 70 I 0.87724192466104 0.12275807533896 0.87707259741673 126.904 > 6 71 I 0.37724192466104 0.62275807533896 0.87707259741673 126.904 > 6 72 I 0.87724192466104 0.62275807533896 0.87707259741673 126.904 > 6 73 I 0.12724192466104 0.12724192466104 0.62292740258327 126.904 > 7 74 I 0.62724192466104 0.12724192466104 0.62292740258327 126.904 > 7 75 I 0.12724192466104 0.62724192466104 0.62292740258327 126.904 > 7 76 I 0.62724192466104 0.62724192466104 0.62292740258327 126.904 > 7 77 I 0.12724192466104 0.37275807533896 0.62292740258327 126.904 > 8 78 I 0.62724192466104 0.37275807533896 0.62292740258327 126.904 > 8 79 I 0.12724192466104 0.87275807533896 0.62292740258327 126.904 > 8 80 I 0.62724192466104 0.87275807533896 0.62292740258327 126.904 > 8 81 I 0.12275807533896 0.37724192466104 0.87707259741673 126.904 > 9 82 I 0.62275807533896 0.37724192466104 0.87707259741673 126.904 > 9 83 I 0.12275807533896 0.87724192466104 0.87707259741673 126.904 > 9 84 I 0.62275807533896 0.87724192466104 0.87707259741673 126.904 > 9 85 I 0.12275807533896 0.12275807533896 0.87707259741673 126.904 > 10 86 I 0.62275807533896 0.12275807533896 0.87707259741673 126.904 > 10 87 I 0.12275807533896 0.62275807533896 0.87707259741673 126.904 > 10 88 I 0.62275807533896 0.62275807533896 0.87707259741673 126.904 > 10 89 I 0.37275807533896 0.37275807533896 0.62292740258327 126.904 > 11 90 I 0.87275807533896 0.37275807533896 0.62292740258327 126.904 > 11 91 I 0.37275807533896 0.87275807533896 0.62292740258327 126.904 > 11 92 I 0.87275807533896 0.87275807533896 0.62292740258327 126.904 > 11 93 I 0.37275807533896 0.12724192466104 0.62292740258327 126.904 > 12 94 I 0.87275807533896 0.12724192466104 0.62292740258327 126.904 > 12 95 I 0.37275807533896 0.62724192466104 0.62292740258327 126.904 > 12 96 I 0.87275807533896 0.62724192466104 0.62292740258327 126.904 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0509010 0.0000000 0.0000000 0.0000000 4.0509010 0.0000000 0.0000000 0.0000000 3.9982272 -------------------------- Born effective charges -------------------------- 1 Ba 2.7176061 0.0000000 0.0000000 0.0000000 2.7176061 0.0000000 0.0000000 0.0000000 2.7316437 2 Ba 2.7666751 0.0000000 0.0000000 0.0000000 2.7666751 0.0000000 0.0000000 0.0000000 2.6536191 3 Ba 2.7176061 0.0000000 0.0000000 0.0000000 2.7176061 0.0000000 0.0000000 0.0000000 2.7316437 4 Sr 2.6696159 0.0000000 0.0000000 0.0000000 2.6696159 0.0000000 0.0000000 0.0000000 2.6526134 5 I -1.3589379 -0.0066523 -0.0000640 -0.0066523 -1.3589379 -0.0000640 -0.0041237 -0.0041237 -1.3461900 6 I -1.3589379 0.0066523 -0.0000640 0.0066523 -1.3589379 0.0000640 -0.0041237 0.0041237 -1.3461900 7 I -1.3589379 -0.0066523 0.0000640 -0.0066523 -1.3589379 0.0000640 0.0041237 0.0041237 -1.3461900 8 I -1.3589379 0.0066523 0.0000640 0.0066523 -1.3589379 -0.0000640 0.0041237 -0.0041237 -1.3461900 9 I -1.3589379 0.0066523 0.0000640 0.0066523 -1.3589379 -0.0000640 0.0041237 -0.0041237 -1.3461900 10 I -1.3589379 -0.0066523 0.0000640 -0.0066523 -1.3589379 0.0000640 0.0041237 0.0041237 -1.3461900 11 I -1.3589379 -0.0066523 -0.0000640 -0.0066523 -1.3589379 -0.0000640 -0.0041237 -0.0041237 -1.3461900 12 I -1.3589379 0.0066523 -0.0000640 0.0066523 -1.3589379 0.0000640 -0.0041237 0.0041237 -1.3461900 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 6660/6660 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 410 Number of blocks in projector: 416 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 117 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 78 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 75 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (410, 399), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (75, 74), data: True |-- (78, 74), data: True |-- (117, 113), data: True |-- (138, 136), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.303 Solver_block: 160 / 160 - Time: 0.215 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.526 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 6660/6660 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 410 Number of blocks in projector: 416 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 117 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 78 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 75 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (410, 399), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (75, 74), data: True |-- (78, 74), data: True |-- (117, 113), data: True |-- (138, 136), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:52:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:52:40]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.070333464999999 4.070333464999999 8.137599075000001 b 4.070333464999999 -4.070333464999999 8.137599075000001 c 4.070333464999999 4.070333464999999 -8.137599075000001 Atomic positions (fractional): 1 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 2 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 3 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 4 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 5 I 0.63155644673881 0.63155644673881 0.50896769864417 126.904 6 I 0.12258874809464 0.63155644673881 0.00000000000000 126.904 7 I 0.87741125190536 0.87741125190536 0.50896769864417 126.904 8 I 0.36844355326119 0.87741125190536 0.00000000000000 126.904 9 I 0.63155644673881 0.12258874809464 0.00000000000000 126.904 10 I 0.12258874809464 0.12258874809464 0.49103230135583 126.904 11 I 0.36844355326119 0.36844355326119 0.49103230135583 126.904 12 I 0.87741125190536 0.36844355326119 0.00000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.281333859999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.281333859999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.275198150000001 Atomic positions (fractional): 1 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 1 3 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 1 4 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 1 5 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 5 6 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 5 7 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 5 8 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 5 9 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 9 10 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 9 11 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 9 12 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 9 13 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 1 14 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 1 15 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 1 16 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 1 17 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 5 18 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 5 19 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 5 20 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 5 21 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 9 22 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 9 23 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 9 24 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 9 25 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 25 26 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 25 27 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 25 28 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 25 29 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 25 30 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 25 31 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 25 32 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 25 33 I 0.12724192466104 0.12724192466104 0.37707259741673 126.904 > 33 34 I 0.62724192466104 0.12724192466104 0.37707259741673 126.904 > 33 35 I 0.12724192466104 0.62724192466104 0.37707259741673 126.904 > 33 36 I 0.62724192466104 0.62724192466104 0.37707259741673 126.904 > 33 37 I 0.12724192466104 0.37275807533896 0.37707259741673 126.904 > 37 38 I 0.62724192466104 0.37275807533896 0.37707259741673 126.904 > 37 39 I 0.12724192466104 0.87275807533896 0.37707259741673 126.904 > 37 40 I 0.62724192466104 0.87275807533896 0.37707259741673 126.904 > 37 41 I 0.37724192466104 0.37724192466104 0.12292740258327 126.904 > 41 42 I 0.87724192466104 0.37724192466104 0.12292740258327 126.904 > 41 43 I 0.37724192466104 0.87724192466104 0.12292740258327 126.904 > 41 44 I 0.87724192466104 0.87724192466104 0.12292740258327 126.904 > 41 45 I 0.37724192466104 0.12275807533896 0.12292740258327 126.904 > 45 46 I 0.87724192466104 0.12275807533896 0.12292740258327 126.904 > 45 47 I 0.37724192466104 0.62275807533896 0.12292740258327 126.904 > 45 48 I 0.87724192466104 0.62275807533896 0.12292740258327 126.904 > 45 49 I 0.37275807533896 0.12724192466104 0.37707259741673 126.904 > 49 50 I 0.87275807533896 0.12724192466104 0.37707259741673 126.904 > 49 51 I 0.37275807533896 0.62724192466104 0.37707259741673 126.904 > 49 52 I 0.87275807533896 0.62724192466104 0.37707259741673 126.904 > 49 53 I 0.37275807533896 0.37275807533896 0.37707259741673 126.904 > 53 54 I 0.87275807533896 0.37275807533896 0.37707259741673 126.904 > 53 55 I 0.37275807533896 0.87275807533896 0.37707259741673 126.904 > 53 56 I 0.87275807533896 0.87275807533896 0.37707259741673 126.904 > 53 57 I 0.12275807533896 0.12275807533896 0.12292740258327 126.904 > 57 58 I 0.62275807533896 0.12275807533896 0.12292740258327 126.904 > 57 59 I 0.12275807533896 0.62275807533896 0.12292740258327 126.904 > 57 60 I 0.62275807533896 0.62275807533896 0.12292740258327 126.904 > 57 61 I 0.12275807533896 0.37724192466104 0.12292740258327 126.904 > 61 62 I 0.62275807533896 0.37724192466104 0.12292740258327 126.904 > 61 63 I 0.12275807533896 0.87724192466104 0.12292740258327 126.904 > 61 64 I 0.62275807533896 0.87724192466104 0.12292740258327 126.904 > 61 65 I 0.37724192466104 0.37724192466104 0.87707259741673 126.904 > 33 66 I 0.87724192466104 0.37724192466104 0.87707259741673 126.904 > 33 67 I 0.37724192466104 0.87724192466104 0.87707259741673 126.904 > 33 68 I 0.87724192466104 0.87724192466104 0.87707259741673 126.904 > 33 69 I 0.37724192466104 0.12275807533896 0.87707259741673 126.904 > 37 70 I 0.87724192466104 0.12275807533896 0.87707259741673 126.904 > 37 71 I 0.37724192466104 0.62275807533896 0.87707259741673 126.904 > 37 72 I 0.87724192466104 0.62275807533896 0.87707259741673 126.904 > 37 73 I 0.12724192466104 0.12724192466104 0.62292740258327 126.904 > 41 74 I 0.62724192466104 0.12724192466104 0.62292740258327 126.904 > 41 75 I 0.12724192466104 0.62724192466104 0.62292740258327 126.904 > 41 76 I 0.62724192466104 0.62724192466104 0.62292740258327 126.904 > 41 77 I 0.12724192466104 0.37275807533896 0.62292740258327 126.904 > 45 78 I 0.62724192466104 0.37275807533896 0.62292740258327 126.904 > 45 79 I 0.12724192466104 0.87275807533896 0.62292740258327 126.904 > 45 80 I 0.62724192466104 0.87275807533896 0.62292740258327 126.904 > 45 81 I 0.12275807533896 0.37724192466104 0.87707259741673 126.904 > 49 82 I 0.62275807533896 0.37724192466104 0.87707259741673 126.904 > 49 83 I 0.12275807533896 0.87724192466104 0.87707259741673 126.904 > 49 84 I 0.62275807533896 0.87724192466104 0.87707259741673 126.904 > 49 85 I 0.12275807533896 0.12275807533896 0.87707259741673 126.904 > 53 86 I 0.62275807533896 0.12275807533896 0.87707259741673 126.904 > 53 87 I 0.12275807533896 0.62275807533896 0.87707259741673 126.904 > 53 88 I 0.62275807533896 0.62275807533896 0.87707259741673 126.904 > 53 89 I 0.37275807533896 0.37275807533896 0.62292740258327 126.904 > 57 90 I 0.87275807533896 0.37275807533896 0.62292740258327 126.904 > 57 91 I 0.37275807533896 0.87275807533896 0.62292740258327 126.904 > 57 92 I 0.87275807533896 0.87275807533896 0.62292740258327 126.904 > 57 93 I 0.37275807533896 0.12724192466104 0.62292740258327 126.904 > 61 94 I 0.87275807533896 0.12724192466104 0.62292740258327 126.904 > 61 95 I 0.37275807533896 0.62724192466104 0.62292740258327 126.904 > 61 96 I 0.87275807533896 0.62724192466104 0.62292740258327 126.904 > 61 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0509010 0.0000000 0.0000000 0.0000000 4.0509010 0.0000000 0.0000000 0.0000000 3.9982272 -------------------------- Born effective charges -------------------------- 1 Ba 2.7176061 0.0000000 0.0000000 0.0000000 2.7176061 0.0000000 0.0000000 0.0000000 2.7316437 2 Ba 2.7666751 0.0000000 0.0000000 0.0000000 2.7666751 0.0000000 0.0000000 0.0000000 2.6536191 3 Ba 2.7176061 0.0000000 0.0000000 0.0000000 2.7176061 0.0000000 0.0000000 0.0000000 2.7316437 4 Sr 2.6696159 0.0000000 0.0000000 0.0000000 2.6696159 0.0000000 0.0000000 0.0000000 2.6526134 5 I -1.3589379 -0.0066523 -0.0000640 -0.0066523 -1.3589379 -0.0000640 -0.0041237 -0.0041237 -1.3461900 6 I -1.3589379 0.0066523 -0.0000640 0.0066523 -1.3589379 0.0000640 -0.0041237 0.0041237 -1.3461900 7 I -1.3589379 -0.0066523 0.0000640 -0.0066523 -1.3589379 0.0000640 0.0041237 0.0041237 -1.3461900 8 I -1.3589379 0.0066523 0.0000640 0.0066523 -1.3589379 -0.0000640 0.0041237 -0.0041237 -1.3461900 9 I -1.3589379 0.0066523 0.0000640 0.0066523 -1.3589379 -0.0000640 0.0041237 -0.0041237 -1.3461900 10 I -1.3589379 -0.0066523 0.0000640 -0.0066523 -1.3589379 0.0000640 0.0041237 0.0041237 -1.3461900 11 I -1.3589379 -0.0066523 -0.0000640 -0.0066523 -1.3589379 -0.0000640 -0.0041237 -0.0041237 -1.3461900 12 I -1.3589379 0.0066523 -0.0000640 0.0066523 -1.3589379 0.0000640 -0.0041237 0.0041237 -1.3461900 ---------------------------------------------------------------------------- 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[ 5, 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[ 25, 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yzy) 0.00000001 (yzy) 0.00000001 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:52:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:52:46]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.070333464999999 4.070333464999999 8.137599075000001 b 4.070333464999999 -4.070333464999999 8.137599075000001 c 4.070333464999999 4.070333464999999 -8.137599075000001 Atomic positions (fractional): 1 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 2 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 3 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 4 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 5 I 0.63155644673881 0.63155644673881 0.50896769864417 126.904 6 I 0.12258874809464 0.63155644673881 0.00000000000000 126.904 7 I 0.87741125190536 0.87741125190536 0.50896769864417 126.904 8 I 0.36844355326119 0.87741125190536 0.00000000000000 126.904 9 I 0.63155644673881 0.12258874809464 0.00000000000000 126.904 10 I 0.12258874809464 0.12258874809464 0.49103230135583 126.904 11 I 0.36844355326119 0.36844355326119 0.49103230135583 126.904 12 I 0.87741125190536 0.36844355326119 0.00000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.281333859999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.281333859999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.275198150000001 Atomic positions (fractional): 1 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 1 3 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 1 4 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 1 5 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 5 6 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 5 7 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 5 8 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 5 9 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 9 10 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 9 11 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 9 12 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 9 13 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 1 14 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 1 15 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 1 16 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 1 17 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 5 18 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 5 19 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 5 20 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 5 21 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 9 22 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 9 23 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 9 24 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 9 25 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 25 26 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 25 27 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 25 28 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 25 29 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 25 30 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 25 31 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 25 32 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 25 33 I 0.12724192466104 0.12724192466104 0.37707259741673 126.904 > 33 34 I 0.62724192466104 0.12724192466104 0.37707259741673 126.904 > 33 35 I 0.12724192466104 0.62724192466104 0.37707259741673 126.904 > 33 36 I 0.62724192466104 0.62724192466104 0.37707259741673 126.904 > 33 37 I 0.12724192466104 0.37275807533896 0.37707259741673 126.904 > 37 38 I 0.62724192466104 0.37275807533896 0.37707259741673 126.904 > 37 39 I 0.12724192466104 0.87275807533896 0.37707259741673 126.904 > 37 40 I 0.62724192466104 0.87275807533896 0.37707259741673 126.904 > 37 41 I 0.37724192466104 0.37724192466104 0.12292740258327 126.904 > 41 42 I 0.87724192466104 0.37724192466104 0.12292740258327 126.904 > 41 43 I 0.37724192466104 0.87724192466104 0.12292740258327 126.904 > 41 44 I 0.87724192466104 0.87724192466104 0.12292740258327 126.904 > 41 45 I 0.37724192466104 0.12275807533896 0.12292740258327 126.904 > 45 46 I 0.87724192466104 0.12275807533896 0.12292740258327 126.904 > 45 47 I 0.37724192466104 0.62275807533896 0.12292740258327 126.904 > 45 48 I 0.87724192466104 0.62275807533896 0.12292740258327 126.904 > 45 49 I 0.37275807533896 0.12724192466104 0.37707259741673 126.904 > 49 50 I 0.87275807533896 0.12724192466104 0.37707259741673 126.904 > 49 51 I 0.37275807533896 0.62724192466104 0.37707259741673 126.904 > 49 52 I 0.87275807533896 0.62724192466104 0.37707259741673 126.904 > 49 53 I 0.37275807533896 0.37275807533896 0.37707259741673 126.904 > 53 54 I 0.87275807533896 0.37275807533896 0.37707259741673 126.904 > 53 55 I 0.37275807533896 0.87275807533896 0.37707259741673 126.904 > 53 56 I 0.87275807533896 0.87275807533896 0.37707259741673 126.904 > 53 57 I 0.12275807533896 0.12275807533896 0.12292740258327 126.904 > 57 58 I 0.62275807533896 0.12275807533896 0.12292740258327 126.904 > 57 59 I 0.12275807533896 0.62275807533896 0.12292740258327 126.904 > 57 60 I 0.62275807533896 0.62275807533896 0.12292740258327 126.904 > 57 61 I 0.12275807533896 0.37724192466104 0.12292740258327 126.904 > 61 62 I 0.62275807533896 0.37724192466104 0.12292740258327 126.904 > 61 63 I 0.12275807533896 0.87724192466104 0.12292740258327 126.904 > 61 64 I 0.62275807533896 0.87724192466104 0.12292740258327 126.904 > 61 65 I 0.37724192466104 0.37724192466104 0.87707259741673 126.904 > 33 66 I 0.87724192466104 0.37724192466104 0.87707259741673 126.904 > 33 67 I 0.37724192466104 0.87724192466104 0.87707259741673 126.904 > 33 68 I 0.87724192466104 0.87724192466104 0.87707259741673 126.904 > 33 69 I 0.37724192466104 0.12275807533896 0.87707259741673 126.904 > 37 70 I 0.87724192466104 0.12275807533896 0.87707259741673 126.904 > 37 71 I 0.37724192466104 0.62275807533896 0.87707259741673 126.904 > 37 72 I 0.87724192466104 0.62275807533896 0.87707259741673 126.904 > 37 73 I 0.12724192466104 0.12724192466104 0.62292740258327 126.904 > 41 74 I 0.62724192466104 0.12724192466104 0.62292740258327 126.904 > 41 75 I 0.12724192466104 0.62724192466104 0.62292740258327 126.904 > 41 76 I 0.62724192466104 0.62724192466104 0.62292740258327 126.904 > 41 77 I 0.12724192466104 0.37275807533896 0.62292740258327 126.904 > 45 78 I 0.62724192466104 0.37275807533896 0.62292740258327 126.904 > 45 79 I 0.12724192466104 0.87275807533896 0.62292740258327 126.904 > 45 80 I 0.62724192466104 0.87275807533896 0.62292740258327 126.904 > 45 81 I 0.12275807533896 0.37724192466104 0.87707259741673 126.904 > 49 82 I 0.62275807533896 0.37724192466104 0.87707259741673 126.904 > 49 83 I 0.12275807533896 0.87724192466104 0.87707259741673 126.904 > 49 84 I 0.62275807533896 0.87724192466104 0.87707259741673 126.904 > 49 85 I 0.12275807533896 0.12275807533896 0.87707259741673 126.904 > 53 86 I 0.62275807533896 0.12275807533896 0.87707259741673 126.904 > 53 87 I 0.12275807533896 0.62275807533896 0.87707259741673 126.904 > 53 88 I 0.62275807533896 0.62275807533896 0.87707259741673 126.904 > 53 89 I 0.37275807533896 0.37275807533896 0.62292740258327 126.904 > 57 90 I 0.87275807533896 0.37275807533896 0.62292740258327 126.904 > 57 91 I 0.37275807533896 0.87275807533896 0.62292740258327 126.904 > 57 92 I 0.87275807533896 0.87275807533896 0.62292740258327 126.904 > 57 93 I 0.37275807533896 0.12724192466104 0.62292740258327 126.904 > 61 94 I 0.87275807533896 0.12724192466104 0.62292740258327 126.904 > 61 95 I 0.37275807533896 0.62724192466104 0.62292740258327 126.904 > 61 96 I 0.87275807533896 0.62724192466104 0.62292740258327 126.904 > 61 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0509010 0.0000000 0.0000000 0.0000000 4.0509010 0.0000000 0.0000000 0.0000000 3.9982272 -------------------------- Born effective charges -------------------------- 1 Ba 2.7176061 0.0000000 0.0000000 0.0000000 2.7176061 0.0000000 0.0000000 0.0000000 2.7316437 2 Ba 2.7666751 0.0000000 0.0000000 0.0000000 2.7666751 0.0000000 0.0000000 0.0000000 2.6536191 3 Ba 2.7176061 0.0000000 0.0000000 0.0000000 2.7176061 0.0000000 0.0000000 0.0000000 2.7316437 4 Sr 2.6696159 0.0000000 0.0000000 0.0000000 2.6696159 0.0000000 0.0000000 0.0000000 2.6526134 5 I -1.3589379 -0.0066523 -0.0000640 -0.0066523 -1.3589379 -0.0000640 -0.0041237 -0.0041237 -1.3461900 6 I -1.3589379 0.0066523 -0.0000640 0.0066523 -1.3589379 0.0000640 -0.0041237 0.0041237 -1.3461900 7 I -1.3589379 -0.0066523 0.0000640 -0.0066523 -1.3589379 0.0000640 0.0041237 0.0041237 -1.3461900 8 I -1.3589379 0.0066523 0.0000640 0.0066523 -1.3589379 -0.0000640 0.0041237 -0.0041237 -1.3461900 9 I -1.3589379 0.0066523 0.0000640 0.0066523 -1.3589379 -0.0000640 0.0041237 -0.0041237 -1.3461900 10 I -1.3589379 -0.0066523 0.0000640 -0.0066523 -1.3589379 0.0000640 0.0041237 0.0041237 -1.3461900 11 I -1.3589379 -0.0066523 -0.0000640 -0.0066523 -1.3589379 -0.0000640 -0.0041237 -0.0041237 -1.3461900 12 I -1.3589379 0.0066523 -0.0000640 0.0066523 -1.3589379 0.0000640 -0.0041237 0.0041237 -1.3461900 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yzy) 0.00000001 (yzy) 0.00000001 (yyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 3 6 12 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 3 3 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.51, Number of G-points: 297, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 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 0.611 ( 0.000 0.000 0.000) 0.000 1.062 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.373 ( 0.000 0.000 0.000) 0.000 1.431 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.390 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.563 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 2.681 ( 0.000 0.000 0.000) 0.000 2.777 ( 0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 9.627 -0.000 5.821) 11.250 0.629 ( 6.438 -0.000 16.733) 17.929 0.935 ( 0.665 -0.000 3.312) 3.378 1.019 ( -2.431 0.000 -4.196) 4.849 1.140 ( -0.149 0.000 -6.057) 6.059 1.152 ( -1.102 0.000 -1.580) 1.927 1.217 ( 12.942 -0.000 1.497) 13.029 1.220 ( 3.487 -0.000 3.735) 5.110 1.269 ( 5.645 -0.000 -1.121) 5.755 1.348 ( 2.478 0.000 -2.106) 3.252 1.507 ( 10.579 -0.000 -0.646) 10.598 1.578 ( 8.423 -0.000 -1.113) 8.496 1.663 ( 3.465 0.000 -7.137) 7.934 1.749 ( 7.617 -0.000 5.893) 9.630 1.778 ( 10.044 -0.000 2.251) 10.294 1.897 ( 4.620 0.000 -2.340) 5.178 1.961 ( 7.780 0.000 -4.710) 9.095 2.018 ( 8.977 0.000 -6.869) 11.304 2.111 ( -6.066 0.000 -1.691) 6.297 2.130 ( -13.882 0.000 -0.078) 13.883 2.172 ( -6.909 0.000 0.775) 6.953 2.233 ( -6.239 -0.000 5.109) 8.064 2.376 ( -0.629 0.000 -0.340) 0.715 2.394 ( -4.172 0.000 1.149) 4.328 2.427 ( -3.541 0.000 -8.667) 9.362 2.464 ( -0.624 -0.000 1.424) 1.555 2.468 ( 2.485 -0.000 1.217) 2.767 2.513 ( -6.180 -0.000 7.304) 9.568 2.521 ( -5.750 0.000 -0.368) 5.762 2.523 ( -0.906 -0.000 0.311) 0.958 2.628 ( -2.751 0.000 0.045) 2.751 2.682 ( 0.714 0.000 -1.892) 2.022 2.765 ( 1.992 0.000 -2.187) 2.959 2.876 ( -10.681 -0.000 8.268) 13.507 3.029 ( 6.588 -0.000 11.045) 12.861 3.459 ( -3.608 0.000 -7.598) 8.412 ======================= Grid point 3 (3/32) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( 7.329 7.329 0.000) 10.365 0.483 ( 11.380 11.380 0.000) 16.093 0.739 ( 17.461 17.461 0.000) 24.693 0.797 ( 7.019 7.019 0.000) 9.926 1.148 ( 3.831 3.831 0.000) 5.418 1.208 ( 1.791 1.791 0.000) 2.533 1.287 ( -2.482 -2.482 0.000) 3.510 1.299 ( -0.862 -0.862 0.000) 1.220 1.319 ( 0.980 0.980 0.000) 1.385 1.332 ( -0.043 -0.043 0.000) 0.060 1.405 ( 2.782 2.782 0.000) 3.935 1.446 ( 4.272 4.272 0.000) 6.041 1.453 ( 6.477 6.477 0.000) 9.160 1.574 ( 8.684 8.684 0.000) 12.281 1.757 ( 3.426 3.426 0.000) 4.846 1.891 ( 6.776 6.776 0.000) 9.583 1.940 ( -1.597 -1.597 0.000) 2.258 2.065 ( 4.240 4.240 0.000) 5.996 2.203 ( -3.810 -3.810 0.000) 5.388 2.238 ( -4.277 -4.277 0.000) 6.048 2.299 ( -3.947 -3.947 0.000) 5.582 2.306 ( -2.806 -2.806 0.000) 3.969 2.332 ( 0.222 0.222 0.000) 0.314 2.400 ( -0.464 -0.464 0.000) 0.657 2.411 ( 0.629 0.629 0.000) 0.889 2.457 ( 0.142 0.142 0.000) 0.200 2.509 ( 0.253 0.253 0.000) 0.357 2.574 ( -2.926 -2.926 0.000) 4.138 2.605 ( -2.367 -2.367 0.000) 3.347 2.643 ( -1.175 -1.175 0.000) 1.662 2.650 ( 0.536 0.536 0.000) 0.758 2.703 ( 0.986 0.986 0.000) 1.394 2.722 ( 0.516 0.516 0.000) 0.730 2.734 ( -2.072 -2.072 0.000) 2.931 2.878 ( -7.968 -7.968 0.000) 11.268 3.532 ( -4.179 -4.179 0.000) 5.910 ======================= Grid point 4 (4/32) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 8.305 5.813 5.634) 11.598 0.813 ( 2.141 8.613 3.504) 9.542 0.926 ( -0.951 6.264 -0.754) 6.381 1.038 ( -5.783 1.017 -5.507) 8.050 1.123 ( -1.571 5.546 3.310) 6.647 1.193 ( -1.586 2.813 -1.413) 3.526 1.241 ( -0.381 2.378 3.627) 4.354 1.268 ( -0.798 -0.895 3.276) 3.488 1.340 ( 0.575 -0.545 1.500) 1.696 1.570 ( -0.657 2.468 -9.777) 10.105 1.707 ( 16.893 1.594 0.735) 16.984 1.744 ( -4.515 0.900 -2.330) 5.160 1.783 ( -0.104 3.028 -0.491) 3.069 1.819 ( -5.667 4.717 -3.582) 8.197 1.877 ( -1.360 1.327 1.969) 2.736 1.935 ( -2.113 1.882 0.530) 2.879 1.958 ( -2.681 1.651 0.561) 3.198 2.023 ( -4.115 -1.501 2.391) 4.991 2.035 ( 6.846 3.008 -1.121) 7.561 2.124 ( 1.143 3.819 2.762) 4.850 2.155 ( -2.982 4.265 1.964) 5.562 2.212 ( -3.535 -1.568 -2.526) 4.619 2.254 ( 0.631 -1.236 -3.684) 3.937 2.294 ( 0.549 -4.118 -4.462) 6.097 2.382 ( -3.136 2.273 2.927) 4.855 2.440 ( -0.416 0.102 1.180) 1.255 2.467 ( -1.603 -1.600 2.651) 3.487 2.485 ( -0.127 1.232 0.582) 1.369 2.517 ( 1.590 -1.751 1.036) 2.582 2.551 ( 0.384 -1.296 1.456) 1.987 2.557 ( 2.013 -0.193 0.429) 2.067 2.679 ( 0.578 -0.808 -2.401) 2.598 2.696 ( 0.227 -0.737 2.015) 2.157 2.777 ( 5.140 -5.995 -4.591) 9.134 3.074 ( 5.522 -7.084 9.937) 13.395 3.285 ( -4.684 -8.177 -7.400) 11.981 ======================= Grid point 5 (5/32) ======================= q-point: ( 0.00 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( -10.451 10.451 -3.059) 15.093 0.515 ( -5.715 5.715 -12.811) 15.147 0.841 ( -11.848 11.848 -11.908) 20.556 0.929 ( -9.222 9.222 -7.418) 15.004 1.120 ( -3.320 3.320 0.306) 4.705 1.160 ( -1.560 1.560 10.198) 10.434 1.214 ( -0.378 0.378 -0.936) 1.077 1.264 ( 2.970 -2.970 2.518) 4.898 1.267 ( -1.477 1.477 2.645) 3.371 1.276 ( -3.364 3.364 7.269) 8.687 1.351 ( -3.333 3.333 -2.366) 5.274 1.410 ( -4.369 4.369 4.381) 7.574 1.602 ( -2.488 2.488 -7.614) 8.387 1.688 ( -6.115 6.115 -6.014) 10.534 1.715 ( -4.073 4.073 1.194) 5.882 1.793 ( -0.826 0.826 10.656) 10.720 1.844 ( -6.923 6.923 2.688) 10.153 1.922 ( -5.149 5.149 9.135) 11.682 2.243 ( 2.779 -2.779 -0.203) 3.936 2.256 ( 0.942 -0.942 2.594) 2.916 2.270 ( 1.128 -1.128 2.159) 2.685 2.342 ( 5.448 -5.448 -2.208) 8.015 2.351 ( 3.538 -3.538 -4.512) 6.738 2.410 ( 0.139 -0.139 3.225) 3.231 2.431 ( 2.244 -2.244 -1.940) 3.719 2.456 ( 2.358 -2.358 7.672) 8.365 2.503 ( 0.443 -0.443 -2.315) 2.398 2.531 ( 0.253 -0.253 -2.334) 2.361 2.593 ( 2.327 -2.327 0.964) 3.430 2.626 ( 1.068 -1.068 0.856) 1.736 2.631 ( 0.124 -0.124 1.109) 1.122 2.718 ( 2.223 -2.223 1.449) 3.461 2.804 ( -0.705 0.705 -9.187) 9.241 2.832 ( -1.317 1.317 -9.687) 9.864 3.004 ( 7.228 -7.228 -8.117) 13.053 3.467 ( 4.875 -4.875 4.778) 8.388 ======================= Grid point 6 (6/32) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 8.487 8.487 0.000) 12.003 0.905 ( 8.846 8.846 0.000) 12.509 1.039 ( 3.242 3.242 0.000) 4.585 1.097 ( -2.895 -2.895 0.000) 4.094 1.180 ( -2.249 -2.249 0.000) 3.180 1.188 ( -4.589 -4.589 0.000) 6.490 1.217 ( -1.195 -1.195 0.000) 1.690 1.297 ( -1.381 -1.381 0.000) 1.953 1.422 ( 14.037 14.037 0.000) 19.852 1.539 ( 3.990 3.990 0.000) 5.642 1.639 ( 9.184 9.184 0.000) 12.989 1.666 ( 5.964 5.964 0.000) 8.435 1.804 ( 9.231 9.231 0.000) 13.054 1.894 ( 2.437 2.437 0.000) 3.447 1.932 ( 4.485 4.485 0.000) 6.343 1.951 ( 7.296 7.296 0.000) 10.318 1.989 ( -3.528 -3.528 0.000) 4.990 2.096 ( -2.041 -2.041 0.000) 2.886 2.152 ( 1.856 1.856 0.000) 2.624 2.208 ( 1.706 1.706 0.000) 2.413 2.215 ( -1.382 -1.382 0.000) 1.954 2.218 ( -0.006 -0.006 0.000) 0.009 2.338 ( -2.145 -2.145 0.000) 3.034 2.364 ( 0.531 0.531 0.000) 0.752 2.413 ( -4.459 -4.459 0.000) 6.305 2.420 ( -0.675 -0.675 0.000) 0.954 2.448 ( -1.317 -1.317 0.000) 1.862 2.464 ( -4.998 -4.998 0.000) 7.068 2.527 ( 0.729 0.729 0.000) 1.031 2.557 ( -4.096 -4.096 0.000) 5.793 2.576 ( -4.800 -4.800 0.000) 6.788 2.578 ( -1.956 -1.956 0.000) 2.767 2.632 ( -2.105 -2.105 0.000) 2.976 2.637 ( -4.023 -4.023 0.000) 5.690 2.754 ( 2.519 2.519 0.000) 3.562 3.289 ( -7.406 -7.406 0.000) 10.474 ======================= Grid point 7 (7/32) ======================= q-point: ( 0.00 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -5.564 5.564 0.883) 7.919 0.916 ( -2.605 2.605 -6.849) 7.777 1.040 ( -0.046 0.046 4.601) 4.601 1.069 ( -0.517 0.517 -0.415) 0.841 1.128 ( -0.627 0.627 5.574) 5.644 1.158 ( 1.174 -1.174 1.197) 2.047 1.219 ( -1.163 1.163 4.250) 4.557 1.233 ( 1.560 -1.560 3.184) 3.874 1.408 ( -9.568 9.568 1.714) 13.640 1.621 ( -7.952 7.952 2.616) 11.546 1.641 ( -9.028 9.028 -9.062) 15.657 1.663 ( -7.270 7.270 -10.007) 14.347 1.847 ( -5.387 5.387 -0.571) 7.640 1.847 ( -3.503 3.503 -3.498) 6.065 1.916 ( -3.553 3.553 -2.485) 5.605 1.949 ( -3.939 3.939 0.293) 5.578 2.052 ( 2.387 -2.387 0.549) 3.419 2.067 ( -0.393 0.393 4.180) 4.217 2.072 ( -5.119 5.119 0.513) 7.258 2.156 ( -0.765 0.765 -0.682) 1.279 2.159 ( 1.975 -1.975 2.400) 3.683 2.198 ( 2.620 -2.620 -0.214) 3.711 2.204 ( 1.370 -1.370 1.004) 2.183 2.234 ( -1.930 1.930 4.048) 4.882 2.382 ( 2.593 -2.593 1.610) 4.005 2.394 ( 1.351 -1.351 -0.414) 1.955 2.444 ( 0.935 -0.935 1.333) 1.878 2.490 ( 0.227 -0.227 4.294) 4.306 2.510 ( 2.241 -2.241 1.638) 3.568 2.552 ( 2.823 -2.823 2.136) 4.528 2.602 ( 1.707 -1.707 -1.134) 2.667 2.615 ( 1.067 -1.067 -2.582) 2.991 2.773 ( 10.053 -10.053 -4.588) 14.939 2.930 ( 2.461 -2.461 -6.329) 7.223 2.980 ( 2.340 -2.340 -6.956) 7.703 3.046 ( 8.580 -8.580 8.100) 14.589 ======================= Grid point 9 (8/32) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -0.000 -0.000 0.000) 0.000 0.964 ( 0.000 0.000 0.000) 0.000 1.053 ( 0.000 0.000 0.000) 0.000 1.095 ( 0.000 0.000 0.000) 0.000 1.117 ( 0.000 0.000 0.000) 0.000 1.125 ( 0.000 0.000 0.000) 0.000 1.160 ( -0.000 -0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.847 ( 0.000 0.000 0.000) 0.000 1.851 ( -0.000 -0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 2.007 ( -0.000 -0.000 0.000) 0.000 2.011 ( 0.000 0.000 0.000) 0.000 2.024 ( 0.000 0.000 0.000) 0.000 2.038 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.132 ( -0.000 -0.000 0.000) 0.000 2.135 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.332 ( -0.000 -0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.558 ( -0.000 -0.000 0.000) 0.000 2.590 ( 0.000 0.000 0.000) 0.000 2.945 ( -0.000 -0.000 0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 19 (9/32) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.182 ( -9.251 0.000 -0.000) 9.251 0.185 ( -9.430 0.000 -0.000) 9.430 0.603 ( -28.893 0.000 -0.000) 28.893 0.709 ( -7.803 0.000 -0.000) 7.803 1.084 ( -0.733 0.000 -0.000) 0.733 1.142 ( -2.381 0.000 -0.000) 2.381 1.304 ( 0.281 -0.000 0.000) 0.281 1.332 ( 2.539 -0.000 0.000) 2.539 1.336 ( -8.620 0.000 -0.000) 8.620 1.340 ( 5.984 -0.000 0.000) 5.984 1.354 ( -2.172 0.000 -0.000) 2.172 1.388 ( -0.746 0.000 -0.000) 0.746 1.443 ( -9.012 0.000 -0.000) 9.012 1.471 ( -9.776 0.000 -0.000) 9.776 1.713 ( -3.024 0.000 -0.000) 3.024 1.818 ( -10.394 0.000 -0.000) 10.394 1.953 ( 0.433 -0.000 0.000) 0.433 2.020 ( -4.926 0.000 -0.000) 4.926 2.259 ( 4.332 -0.000 0.000) 4.332 2.261 ( 4.707 -0.000 0.000) 4.707 2.272 ( 3.350 -0.000 0.000) 3.350 2.351 ( 6.727 -0.000 0.000) 6.727 2.378 ( 7.076 -0.000 0.000) 7.076 2.403 ( -0.344 0.000 -0.000) 0.344 2.419 ( -1.669 0.000 -0.000) 1.669 2.427 ( 2.223 -0.000 0.000) 2.223 2.482 ( 1.602 -0.000 0.000) 1.602 2.619 ( 2.961 -0.000 0.000) 2.961 2.625 ( 0.018 -0.000 0.000) 0.018 2.629 ( 3.799 -0.000 0.000) 3.799 2.646 ( -1.094 0.000 -0.000) 1.094 2.706 ( -5.682 0.000 -0.000) 5.682 2.715 ( -0.637 0.000 -0.000) 0.637 2.769 ( -1.392 0.000 -0.000) 1.392 2.964 ( 8.942 -0.000 0.000) 8.942 3.602 ( 1.663 -0.000 0.000) 1.663 ======================= Grid point 20 (10/32) ======================= q-point: ( 0.08 0.25 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.269 ( 7.275 -0.000 7.331) 10.328 0.481 ( 11.441 -0.000 11.226) 16.029 0.741 ( 17.345 -0.000 17.367) 24.546 0.811 ( 8.221 -0.000 3.716) 9.022 1.058 ( 0.861 -0.000 1.135) 1.424 1.149 ( 2.695 0.000 -8.656) 9.066 1.183 ( 5.206 0.000 -10.373) 11.606 1.205 ( -2.404 -0.000 2.257) 3.297 1.258 ( 9.425 -0.000 -1.662) 9.571 1.298 ( -6.788 0.000 -3.723) 7.741 1.349 ( -2.124 0.000 -0.416) 2.164 1.413 ( 5.850 -0.000 1.874) 6.143 1.582 ( 4.492 -0.000 1.621) 4.776 1.605 ( 5.662 -0.000 6.231) 8.419 1.666 ( 2.315 -0.000 1.138) 2.580 1.759 ( 9.846 -0.000 -2.359) 10.124 1.806 ( 2.995 0.000 -9.961) 10.401 1.855 ( 6.457 0.000 -11.581) 13.260 2.208 ( -3.679 0.000 -4.249) 5.621 2.276 ( -2.012 0.000 -1.250) 2.368 2.324 ( -1.011 -0.000 2.028) 2.266 2.378 ( -0.524 0.000 -0.119) 0.537 2.389 ( 1.814 0.000 -2.329) 2.952 2.403 ( -11.133 0.000 1.901) 11.294 2.476 ( -2.831 -0.000 5.873) 6.520 2.486 ( -2.070 0.000 -10.279) 10.486 2.493 ( -1.558 -0.000 3.610) 3.932 2.574 ( -2.436 0.000 -1.578) 2.902 2.598 ( -3.333 -0.000 1.829) 3.802 2.644 ( 0.212 0.000 -0.522) 0.564 2.669 ( -5.669 -0.000 9.570) 11.123 2.672 ( 1.331 0.000 -0.952) 1.637 2.751 ( -0.874 0.000 -0.988) 1.319 2.875 ( 8.268 -0.000 10.816) 13.615 3.082 ( -7.837 -0.000 8.137) 11.297 3.534 ( -4.124 0.000 -4.081) 5.802 ======================= Grid point 21 (11/32) ======================= q-point: ( 0.08 -0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -7.710 0.000 -2.745) 8.184 0.781 ( -8.407 0.000 -12.565) 15.118 0.823 ( 5.797 -0.000 3.236) 6.639 1.029 ( 0.448 0.000 -2.175) 2.220 1.037 ( 5.407 -0.000 9.457) 10.894 1.102 ( 3.875 -0.000 -0.762) 3.949 1.242 ( 2.154 0.000 -1.690) 2.738 1.301 ( -4.205 0.000 -9.012) 9.945 1.365 ( -0.360 -0.000 2.488) 2.513 1.549 ( 2.239 -0.000 10.874) 11.102 1.695 ( -17.587 0.000 -0.455) 17.593 1.726 ( -0.628 -0.000 0.351) 0.719 1.760 ( 0.174 -0.000 2.112) 2.119 1.769 ( 10.962 -0.000 4.228) 11.749 1.871 ( 2.515 0.000 -3.470) 4.286 1.888 ( 2.743 -0.000 -0.696) 2.830 1.965 ( 5.365 -0.000 -1.369) 5.537 2.009 ( -9.152 0.000 1.638) 9.297 2.046 ( 7.564 0.000 -5.093) 9.119 2.086 ( -2.319 0.000 -3.698) 4.365 2.087 ( 1.692 0.000 -0.644) 1.810 2.230 ( 1.966 -0.000 3.895) 4.363 2.270 ( -1.469 -0.000 4.076) 4.332 2.348 ( 2.958 0.000 -3.336) 4.459 2.374 ( 0.184 -0.000 5.645) 5.648 2.397 ( -0.354 0.000 -2.928) 2.949 2.459 ( -2.196 -0.000 0.624) 2.283 2.508 ( 0.342 0.000 -1.128) 1.179 2.518 ( -3.014 -0.000 3.220) 4.411 2.562 ( -2.988 0.000 -1.708) 3.442 2.565 ( 1.250 0.000 -2.718) 2.992 2.668 ( 3.232 -0.000 0.039) 3.232 2.731 ( 1.011 0.000 -3.940) 4.068 2.842 ( -5.993 -0.000 5.527) 8.153 3.150 ( -5.453 0.000 -9.912) 11.313 3.375 ( 4.680 -0.000 7.600) 8.925 ======================= Grid point 23 (12/32) ======================= q-point: ( 0.08 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 6.275 8.391 8.121) 13.256 0.691 ( 6.783 9.156 9.080) 14.570 1.017 ( -1.526 5.228 1.061) 5.548 1.084 ( 0.732 4.544 0.256) 4.610 1.181 ( -5.161 3.474 -4.235) 7.526 1.194 ( 0.845 -0.013 -3.373) 3.477 1.226 ( 3.629 -0.357 2.846) 4.625 1.247 ( 4.252 1.973 -2.379) 5.257 1.274 ( 12.459 4.241 4.699) 13.975 1.354 ( 3.723 4.701 -2.945) 6.680 1.508 ( 8.021 0.232 -1.246) 8.121 1.602 ( 11.377 3.193 -4.322) 12.583 1.702 ( 6.082 0.921 2.487) 6.635 1.767 ( 3.799 4.945 -1.904) 6.520 1.842 ( 8.078 4.110 2.047) 9.292 1.885 ( 6.140 0.024 -1.082) 6.235 1.990 ( 4.661 2.703 -2.185) 5.815 2.041 ( 5.836 1.400 -5.122) 7.890 2.129 ( -7.451 -0.667 1.344) 7.601 2.135 ( -10.732 1.093 -0.346) 10.793 2.170 ( -3.804 1.702 -2.403) 4.811 2.257 ( -3.888 1.223 1.492) 4.340 2.331 ( -1.449 -4.268 1.003) 4.617 2.363 ( -4.317 -2.142 -5.606) 7.393 2.408 ( 0.654 -0.417 -3.920) 3.996 2.434 ( -0.156 -1.505 1.214) 1.940 2.477 ( -1.245 0.112 1.771) 2.168 2.514 ( -1.696 -0.712 0.230) 1.854 2.546 ( -2.507 0.848 2.073) 3.362 2.565 ( -2.563 1.090 -0.285) 2.800 2.627 ( -6.493 0.856 2.036) 6.859 2.659 ( 1.002 -1.944 -0.846) 2.345 2.732 ( -1.119 -2.123 0.818) 2.536 2.819 ( -9.327 -5.083 7.022) 12.733 2.957 ( 6.094 -6.711 10.741) 14.055 3.374 ( -4.183 -7.280 -6.996) 10.929 ======================= Grid point 25 (13/32) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 5.689 9.944 -0.000) 11.456 0.627 ( 17.089 6.241 0.000) 18.193 0.936 ( 5.940 5.459 0.000) 8.068 1.141 ( 5.063 2.049 0.000) 5.462 1.155 ( -0.504 -3.414 0.000) 3.451 1.213 ( 0.821 -4.907 0.000) 4.975 1.224 ( 5.820 16.490 -0.000) 17.487 1.249 ( -2.591 1.073 -0.000) 2.805 1.346 ( -3.286 1.419 -0.000) 3.579 1.360 ( 8.873 -3.852 0.000) 9.673 1.513 ( 1.329 10.981 -0.000) 11.061 1.645 ( 6.237 10.800 -0.000) 12.472 1.650 ( -0.710 11.064 -0.000) 11.087 1.800 ( 5.810 12.640 -0.000) 13.911 1.840 ( 3.911 4.647 -0.000) 6.074 1.903 ( -2.285 -1.815 -0.000) 2.918 2.015 ( 0.062 0.173 -0.000) 0.183 2.110 ( -0.679 -5.128 0.000) 5.173 2.119 ( 3.668 -1.732 0.000) 4.057 2.136 ( 0.180 -4.376 0.000) 4.380 2.226 ( -0.227 -2.113 0.000) 2.125 2.255 ( 2.480 -1.964 0.000) 3.164 2.275 ( 1.894 -0.809 0.000) 2.059 2.407 ( -1.023 -0.563 -0.000) 1.167 2.413 ( 2.140 -2.574 0.000) 3.347 2.423 ( 0.839 -1.984 0.000) 2.154 2.486 ( 1.420 -2.634 0.000) 2.992 2.499 ( -2.763 -2.638 0.000) 3.820 2.524 ( -1.963 -3.991 0.000) 4.447 2.604 ( -1.193 -4.277 0.000) 4.440 2.618 ( -0.597 -0.407 -0.000) 0.722 2.663 ( -5.045 -11.199 0.000) 12.283 2.703 ( 0.215 0.747 -0.000) 0.777 2.767 ( -5.701 4.082 -0.000) 7.012 2.791 ( -5.869 4.402 -0.000) 7.336 3.456 ( -7.896 -3.692 -0.000) 8.717 ======================= Grid point 26 (14/32) ======================= q-point: ( 0.08 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 5.948 5.872 5.587) 10.053 1.008 ( -2.570 3.874 -2.132) 5.115 1.032 ( 2.124 6.751 0.884) 7.133 1.065 ( -2.469 1.157 0.894) 2.870 1.140 ( -2.488 -1.399 0.426) 2.887 1.174 ( -0.903 -3.818 3.200) 5.063 1.212 ( -0.237 -2.058 3.412) 3.992 1.239 ( -0.004 -3.853 -0.932) 3.965 1.515 ( -1.625 11.249 -0.588) 11.381 1.698 ( 0.298 9.392 -4.788) 10.546 1.768 ( 9.859 4.442 0.095) 10.814 1.800 ( -0.550 3.120 -2.285) 3.906 1.838 ( -0.749 2.802 0.775) 3.002 1.923 ( 1.196 2.909 -1.691) 3.571 1.941 ( -6.668 6.443 -2.860) 9.703 1.973 ( 3.120 2.577 -1.862) 4.454 2.012 ( -1.674 1.022 0.235) 1.975 2.039 ( -0.646 4.069 -1.742) 4.473 2.090 ( 3.109 1.056 1.348) 3.550 2.162 ( 0.056 -1.405 -0.609) 1.532 2.195 ( -1.594 -1.751 -1.599) 2.857 2.218 ( -1.918 3.225 0.903) 3.859 2.247 ( -2.954 1.128 0.335) 3.180 2.274 ( -3.535 3.093 -1.607) 4.965 2.362 ( -0.433 -3.056 0.484) 3.124 2.405 ( -3.803 -3.825 2.696) 6.031 2.428 ( -0.493 -1.236 0.766) 1.535 2.464 ( 5.081 -2.376 -0.045) 5.610 2.492 ( -1.518 -3.487 2.978) 4.830 2.534 ( -1.534 -0.788 1.737) 2.447 2.549 ( 0.785 -0.639 -0.176) 1.027 2.600 ( 1.624 -3.999 -0.430) 4.338 2.628 ( 0.668 -4.347 3.105) 5.384 2.769 ( 5.634 4.701 -6.064) 9.519 2.886 ( 6.213 -10.251 10.202) 15.741 3.080 ( -5.669 -10.635 -7.221) 14.049 ======================= Grid point 28 (15/32) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 6.182 8.245 -0.000) 10.305 1.027 ( -3.069 -2.896 0.000) 4.220 1.035 ( 10.197 5.081 0.000) 11.393 1.064 ( 0.651 -2.875 0.000) 2.948 1.111 ( -2.492 -0.661 -0.000) 2.579 1.133 ( -0.297 -4.543 0.000) 4.553 1.149 ( -1.704 -1.229 -0.000) 2.101 1.262 ( -3.343 -2.766 -0.000) 4.339 1.522 ( 12.927 -3.382 0.000) 13.362 1.757 ( 4.638 16.522 -0.000) 17.160 1.761 ( 5.212 0.856 0.000) 5.282 1.816 ( 0.863 -0.396 0.000) 0.949 1.902 ( 8.342 0.371 0.000) 8.350 1.905 ( 4.308 0.514 0.000) 4.339 1.982 ( 3.170 -0.644 0.000) 3.235 2.001 ( 6.983 3.158 0.000) 7.664 2.002 ( 1.211 -6.535 0.000) 6.646 2.085 ( -1.411 6.635 -0.000) 6.783 2.135 ( 6.825 -5.337 0.000) 8.664 2.145 ( 5.867 -3.551 0.000) 6.858 2.174 ( -4.871 -1.581 -0.000) 5.121 2.235 ( 0.767 -7.894 0.000) 7.931 2.264 ( -0.884 -3.413 0.000) 3.525 2.296 ( 2.798 -6.227 0.000) 6.826 2.323 ( -3.791 -0.280 -0.000) 3.801 2.394 ( -2.377 0.151 -0.000) 2.381 2.403 ( -1.177 -4.043 0.000) 4.211 2.429 ( -2.421 1.033 -0.000) 2.632 2.441 ( -2.115 -0.482 -0.000) 2.169 2.486 ( -0.518 0.061 -0.000) 0.521 2.558 ( -1.091 2.381 -0.000) 2.619 2.606 ( -3.711 3.266 -0.000) 4.943 2.681 ( -11.069 6.368 -0.000) 12.770 2.716 ( -9.692 7.056 -0.000) 11.988 2.836 ( 5.511 6.389 -0.000) 8.438 3.159 ( -10.746 -5.734 -0.000) 12.180 ======================= Grid point 33 (16/32) ======================= q-point: ( 0.08 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 9.993 -6.002 5.034) 12.698 0.901 ( 0.257 -7.692 7.726) 10.905 0.944 ( 4.296 7.525 -4.519) 9.773 1.049 ( 5.192 5.264 -5.203) 9.041 1.063 ( 5.219 -0.308 -7.121) 8.834 1.110 ( 9.338 -6.370 -0.807) 11.332 1.190 ( 5.084 -4.256 -5.391) 8.545 1.237 ( -6.710 -2.526 -1.667) 7.361 1.338 ( -4.457 -2.158 -3.359) 5.983 1.477 ( 4.674 -11.869 10.921) 16.792 1.497 ( 4.148 -10.973 2.771) 12.053 1.575 ( 2.554 -7.860 8.266) 11.689 1.705 ( 6.363 -6.289 0.459) 8.959 1.813 ( 2.786 -8.314 -2.945) 9.250 1.822 ( 2.911 -4.577 1.265) 5.570 1.887 ( 1.253 -5.443 1.501) 5.783 1.939 ( 5.547 -5.863 -2.417) 8.425 2.035 ( 1.169 -4.745 3.662) 6.107 2.076 ( 2.237 1.915 -6.662) 7.284 2.112 ( -0.174 7.444 -4.522) 8.711 2.151 ( 0.983 3.647 -1.301) 3.995 2.192 ( 1.200 4.143 -3.049) 5.282 2.286 ( -3.602 0.297 -0.852) 3.713 2.357 ( -6.791 4.507 2.577) 8.549 2.393 ( 0.655 2.109 0.456) 2.255 2.435 ( -2.296 -0.756 -0.364) 2.444 2.473 ( -0.316 2.526 -1.924) 3.191 2.491 ( -1.543 2.556 -2.528) 3.913 2.567 ( -2.793 0.376 -2.185) 3.566 2.579 ( 1.545 3.119 2.585) 4.336 2.614 ( -2.540 2.892 -1.168) 4.023 2.674 ( -2.416 -1.060 1.168) 2.885 2.816 ( 7.067 9.586 5.126) 12.966 2.957 ( -6.909 10.918 6.209) 14.335 3.148 ( -7.011 -3.873 5.318) 9.614 3.226 ( -7.589 4.677 -5.059) 10.250 ======================= Grid point 37 (17/32) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( -10.419 0.000 -0.000) 10.419 0.391 ( -10.719 0.000 -0.000) 10.719 0.858 ( -5.148 0.000 -0.000) 5.148 1.070 ( 2.038 -0.000 0.000) 2.038 1.118 ( 2.671 -0.000 0.000) 2.671 1.168 ( -24.921 0.000 -0.000) 24.921 1.233 ( 4.419 -0.000 0.000) 4.419 1.263 ( 3.484 -0.000 0.000) 3.484 1.282 ( 1.263 -0.000 0.000) 1.263 1.404 ( -0.895 0.000 -0.000) 0.895 1.512 ( -10.218 0.000 -0.000) 10.218 1.558 ( -11.591 0.000 -0.000) 11.591 1.659 ( -10.600 0.000 -0.000) 10.600 1.738 ( -14.856 0.000 -0.000) 14.856 1.795 ( -4.842 0.000 -0.000) 4.842 1.935 ( 1.371 -0.000 0.000) 1.371 2.018 ( -5.604 0.000 -0.000) 5.604 2.084 ( 2.489 -0.000 0.000) 2.489 2.114 ( 9.652 -0.000 0.000) 9.652 2.136 ( 7.579 -0.000 0.000) 7.579 2.182 ( 5.147 -0.000 0.000) 5.147 2.232 ( 1.783 -0.000 0.000) 1.783 2.287 ( -1.321 0.000 -0.000) 1.321 2.372 ( 2.685 -0.000 0.000) 2.685 2.372 ( 3.109 -0.000 0.000) 3.109 2.451 ( -0.500 0.000 -0.000) 0.500 2.475 ( -0.186 0.000 -0.000) 0.186 2.535 ( 3.724 -0.000 0.000) 3.724 2.546 ( 3.174 -0.000 0.000) 3.174 2.606 ( 0.898 -0.000 0.000) 0.898 2.619 ( 4.457 -0.000 0.000) 4.457 2.708 ( -0.544 0.000 -0.000) 0.544 2.718 ( 12.689 -0.000 0.000) 12.689 2.829 ( -5.203 0.000 -0.000) 5.203 2.856 ( -5.321 0.000 -0.000) 5.321 3.550 ( 3.399 -0.000 0.000) 3.399 ======================= Grid point 38 (18/32) ======================= q-point: ( 0.17 0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.183 ( -0.000 -0.000 9.193) 9.193 0.183 ( -0.000 -0.000 9.193) 9.193 0.603 ( -0.000 -0.000 28.868) 28.868 0.701 ( -0.000 -0.000 2.159) 2.159 1.037 ( -0.000 -0.000 5.007) 5.007 1.116 ( 0.000 0.000 -11.978) 11.978 1.116 ( 0.000 0.000 -11.978) 11.978 1.153 ( 0.000 0.000 -5.837) 5.837 1.215 ( -0.000 -0.000 8.196) 8.196 1.365 ( 0.000 0.000 -0.720) 0.720 1.398 ( -0.000 -0.000 4.197) 4.197 1.431 ( 0.000 0.000 -0.120) 0.120 1.518 ( 0.000 0.000 -1.386) 1.386 1.518 ( 0.000 0.000 -1.386) 1.386 1.637 ( -0.000 -0.000 3.609) 3.609 1.637 ( -0.000 -0.000 3.609) 3.609 1.780 ( 0.000 0.000 -13.166) 13.166 1.780 ( 0.000 0.000 -13.166) 13.166 2.261 ( 0.000 0.000 -4.646) 4.646 2.271 ( 0.000 0.000 -4.071) 4.071 2.271 ( 0.000 0.000 -4.071) 4.071 2.392 ( -0.000 -0.000 2.171) 2.171 2.392 ( -0.000 -0.000 2.171) 2.171 2.488 ( 0.000 0.000 -13.187) 13.187 2.510 ( -0.000 -0.000 3.962) 3.962 2.510 ( -0.000 -0.000 3.962) 3.962 2.572 ( 0.000 0.000 -1.148) 1.148 2.633 ( -0.000 -0.000 1.143) 1.143 2.634 ( -0.000 -0.000 1.421) 1.421 2.634 ( -0.000 -0.000 1.421) 1.421 2.647 ( -0.000 -0.000 0.050) 0.050 2.729 ( -0.000 -0.000 11.413) 11.413 2.729 ( -0.000 -0.000 11.413) 11.413 2.767 ( 0.000 0.000 -0.898) 0.898 3.164 ( -0.000 -0.000 8.100) 8.100 3.603 ( 0.000 0.000 -1.575) 1.575 ======================= Grid point 39 (19/32) ======================= q-point: ( 0.17 0.50 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 7.880 -0.000 7.859) 11.129 0.900 ( -7.606 0.000 -5.362) 9.306 0.900 ( 9.107 -0.000 8.246) 12.286 0.958 ( 6.035 -0.000 -1.416) 6.199 0.968 ( -9.216 0.000 -8.547) 12.570 1.022 ( 2.593 0.000 -6.619) 7.109 1.151 ( 6.630 0.000 -5.120) 8.377 1.352 ( 1.718 -0.000 3.185) 3.619 1.371 ( -1.056 0.000 -5.270) 5.375 1.433 ( 13.538 -0.000 13.822) 19.348 1.452 ( 9.197 -0.000 1.270) 9.285 1.544 ( 9.795 -0.000 7.113) 12.106 1.637 ( 7.531 -0.000 1.715) 7.724 1.746 ( 8.951 0.000 -5.799) 10.665 1.834 ( 7.198 -0.000 1.062) 7.276 1.852 ( 9.571 0.000 -4.977) 10.787 1.887 ( 3.078 -0.000 2.700) 4.094 2.017 ( 4.477 -0.000 6.889) 8.216 2.052 ( -1.109 0.000 -3.798) 3.956 2.108 ( -1.136 0.000 -13.205) 13.254 2.156 ( -12.450 0.000 0.046) 12.450 2.175 ( -4.024 0.000 -2.297) 4.633 2.327 ( -1.874 0.000 -1.945) 2.701 2.368 ( -0.174 -0.000 1.329) 1.340 2.432 ( -1.808 -0.000 1.016) 2.074 2.454 ( -4.484 0.000 -2.075) 4.941 2.466 ( -2.113 0.000 0.123) 2.117 2.555 ( -3.468 -0.000 2.907) 4.526 2.561 ( -0.060 -0.000 1.046) 1.047 2.614 ( -1.247 0.000 -1.804) 2.193 2.648 ( -1.202 0.000 -0.767) 1.426 2.664 ( -11.484 -0.000 5.697) 12.820 2.725 ( 0.475 0.000 -1.175) 1.267 3.031 ( -11.273 -0.000 6.690) 13.109 3.223 ( 3.074 -0.000 4.861) 5.751 3.310 ( -3.561 0.000 -4.109) 5.437 ======================= Grid point 44 (20/32) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 6.152 6.152 10.088) 13.321 0.906 ( 8.096 8.096 0.115) 11.450 1.076 ( -1.200 -1.200 -1.126) 2.037 1.122 ( -2.069 -2.069 -2.876) 4.103 1.149 ( 1.960 1.960 8.541) 8.980 1.209 ( -2.440 -2.440 -1.939) 3.958 1.235 ( -0.491 -0.491 -4.427) 4.481 1.248 ( -1.249 -1.249 1.598) 2.382 1.458 ( 10.227 10.227 1.652) 14.557 1.503 ( 8.489 8.489 -0.713) 12.027 1.609 ( 8.261 8.261 -2.251) 11.897 1.719 ( 7.407 7.407 -6.387) 12.268 1.736 ( 4.331 4.331 5.585) 8.289 1.880 ( 4.202 4.202 -2.292) 6.369 1.919 ( 4.868 4.868 -1.388) 7.023 1.936 ( 2.464 2.464 0.280) 3.496 2.042 ( 1.201 1.201 2.174) 2.759 2.064 ( 1.126 1.126 -0.044) 1.593 2.085 ( -2.385 -2.385 -0.388) 3.395 2.172 ( -0.036 -0.036 -4.682) 4.682 2.195 ( -1.649 -1.649 -0.438) 2.373 2.241 ( 0.227 0.227 -1.643) 1.674 2.279 ( -0.579 -0.579 -4.703) 4.774 2.324 ( -1.596 -1.596 -4.125) 4.702 2.400 ( -1.239 -1.239 0.735) 1.900 2.400 ( -0.581 -0.581 -0.959) 1.263 2.455 ( -2.659 -2.659 0.042) 3.761 2.497 ( -1.683 -1.683 1.696) 2.922 2.519 ( -0.665 -0.665 1.065) 1.421 2.570 ( -1.550 -1.550 0.071) 2.193 2.584 ( -4.939 -4.939 2.992) 7.598 2.600 ( -2.792 -2.792 -1.843) 4.358 2.727 ( -1.590 -1.590 -0.752) 2.371 2.748 ( -2.700 -2.700 9.947) 10.655 2.796 ( -2.638 -2.638 10.012) 10.684 3.213 ( -7.492 -7.492 -6.898) 12.643 ======================= Grid point 46 (21/32) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 4.291 10.487 -0.000) 11.331 0.773 ( 13.420 7.944 0.000) 15.595 0.958 ( 7.000 -3.636 0.000) 7.888 1.078 ( 5.291 -4.774 0.000) 7.127 1.108 ( -2.953 -3.272 0.000) 4.408 1.151 ( 1.054 0.905 0.000) 1.389 1.191 ( -1.926 -3.309 0.000) 3.829 1.260 ( 9.054 -5.696 0.000) 10.697 1.344 ( -4.382 -0.684 -0.000) 4.435 1.673 ( 2.111 3.052 -0.000) 3.711 1.701 ( 1.241 21.583 -0.000) 21.618 1.803 ( 0.470 0.157 0.000) 0.496 1.815 ( 2.405 3.515 -0.000) 4.259 1.841 ( 4.457 -3.881 0.000) 5.910 1.853 ( 1.129 -8.771 0.000) 8.843 1.919 ( 2.068 -0.924 0.000) 2.265 1.979 ( 1.016 -7.015 0.000) 7.088 2.019 ( 5.378 -3.280 0.000) 6.300 2.019 ( 4.537 -5.113 0.000) 6.835 2.060 ( 2.703 7.325 -0.000) 7.807 2.132 ( 5.351 -6.510 0.000) 8.427 2.255 ( -3.263 -0.914 -0.000) 3.388 2.297 ( -1.006 -3.746 0.000) 3.879 2.379 ( -4.556 -1.246 0.000) 4.724 2.379 ( -1.878 -0.986 0.000) 2.121 2.392 ( 1.299 1.787 -0.000) 2.210 2.427 ( -0.168 1.641 -0.000) 1.650 2.443 ( -1.979 -1.770 -0.000) 2.655 2.487 ( -2.213 -3.186 0.000) 3.879 2.542 ( -3.082 1.368 -0.000) 3.372 2.555 ( 0.900 1.928 -0.000) 2.127 2.669 ( -0.294 4.476 -0.000) 4.486 2.721 ( 3.602 1.688 0.000) 3.978 2.879 ( -7.268 7.200 -0.000) 10.230 2.904 ( -6.882 6.895 -0.000) 9.742 3.369 ( -8.488 -4.978 -0.000) 9.840 ======================= Grid point 47 (22/32) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 0.000 0.000 8.915) 8.915 0.995 ( -0.000 -0.000 1.877) 1.877 1.078 ( 0.000 0.000 2.111) 2.111 1.117 ( -0.000 -0.000 -2.271) 2.271 1.134 ( 0.000 0.000 -2.212) 2.212 1.140 ( 0.000 0.000 2.051) 2.051 1.142 ( -0.000 -0.000 2.934) 2.934 1.188 ( -0.000 -0.000 -2.217) 2.217 1.649 ( -0.000 -0.000 -1.404) 1.404 1.777 ( -0.000 -0.000 -0.989) 0.989 1.829 ( -0.000 -0.000 -4.771) 4.771 1.904 ( -0.000 -0.000 -1.406) 1.406 1.912 ( 0.000 0.000 4.559) 4.559 1.934 ( -0.000 -0.000 -2.420) 2.420 1.949 ( 0.000 0.000 -3.630) 3.630 2.039 ( -0.000 -0.000 2.321) 2.321 2.061 ( -0.000 -0.000 -8.126) 8.126 2.084 ( -0.000 -0.000 4.078) 4.078 2.104 ( 0.000 0.000 -2.524) 2.524 2.125 ( -0.000 -0.000 0.117) 0.117 2.176 ( -0.000 -0.000 -4.808) 4.808 2.237 ( -0.000 -0.000 4.483) 4.483 2.287 ( -0.000 -0.000 -0.146) 0.146 2.316 ( 0.000 0.000 -3.128) 3.128 2.352 ( -0.000 -0.000 1.037) 1.037 2.359 ( 0.000 0.000 2.020) 2.020 2.377 ( -0.000 -0.000 -0.821) 0.821 2.392 ( 0.000 0.000 -0.580) 0.580 2.462 ( -0.000 -0.000 3.761) 3.761 2.495 ( -0.000 -0.000 1.561) 1.561 2.525 ( -0.000 -0.000 -2.053) 2.053 2.544 ( -0.000 -0.000 -1.212) 1.212 2.681 ( -0.000 -0.000 10.762) 10.762 2.712 ( -0.000 -0.000 10.358) 10.358 2.872 ( 0.000 0.000 -6.927) 6.927 2.908 ( -0.000 -0.000 -7.452) 7.452 ======================= Grid point 50 (23/32) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 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| 0.869 ( 1.608 -1.608 0.000) 2.274 1.006 ( -0.597 0.597 -0.000) 0.844 1.027 ( -0.129 0.129 -0.000) 0.182 1.035 ( 3.892 -3.892 0.000) 5.504 1.093 ( 0.335 -0.335 0.000) 0.474 1.124 ( 2.466 -2.466 0.000) 3.488 1.154 ( -0.148 0.148 -0.000) 0.209 1.170 ( 0.358 -0.358 0.000) 0.506 1.393 ( 10.927 -10.927 0.000) 15.453 1.597 ( 8.626 -8.626 0.000) 12.200 1.794 ( 2.886 -2.886 0.000) 4.081 1.816 ( 6.503 -6.503 0.000) 9.197 1.868 ( 5.453 -5.453 0.000) 7.711 1.904 ( 5.243 -5.243 0.000) 7.414 1.921 ( 6.150 -6.150 0.000) 8.697 1.968 ( 8.164 -8.164 0.000) 11.546 1.995 ( 0.721 -0.721 0.000) 1.020 2.013 ( -1.954 1.954 -0.000) 2.763 2.031 ( 4.198 -4.198 0.000) 5.937 2.132 ( 2.200 -2.200 0.000) 3.112 2.141 ( -1.136 1.136 -0.000) 1.607 2.185 ( 0.284 -0.284 0.000) 0.402 2.197 ( -3.362 3.362 -0.000) 4.755 2.263 ( -2.232 2.232 -0.000) 3.157 2.360 ( -3.416 3.416 -0.000) 4.832 2.405 ( -1.913 1.913 -0.000) 2.705 2.414 ( -2.072 2.072 -0.000) 2.930 2.418 ( 1.071 -1.071 0.000) 1.514 2.486 ( -2.736 2.736 -0.000) 3.869 2.526 ( -2.764 2.764 -0.000) 3.909 2.620 ( -2.020 2.020 -0.000) 2.856 2.644 ( -1.235 1.235 -0.000) 1.746 2.871 ( -11.030 11.030 -0.000) 15.599 2.895 ( -9.483 9.483 -0.000) 13.410 3.012 ( -2.789 2.789 -0.000) 3.945 3.054 ( -2.241 2.241 -0.000) 3.169 ======================= Grid point 56 (24/32) ======================= q-point: ( 0.17 0.50 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 8.183 -8.183 5.219) 12.695 0.690 ( 9.316 -9.316 6.510) 14.695 0.923 ( 10.635 -10.635 -2.246) 15.207 0.955 ( 3.373 -3.373 -9.284) 10.438 1.041 ( 6.112 -6.112 -7.975) 11.760 1.124 ( -1.182 1.182 2.542) 3.043 1.193 ( -1.878 1.878 -4.210) 4.977 1.223 ( 0.082 -0.082 -1.438) 1.442 1.263 ( 2.108 -2.108 1.362) 3.277 1.284 ( 3.112 -3.112 -5.815) 7.293 1.300 ( 2.475 -2.475 14.601) 15.015 1.498 ( 2.069 -2.069 11.987) 12.339 1.618 ( 4.505 -4.505 -3.233) 7.145 1.636 ( 5.812 -5.812 -1.434) 8.344 1.687 ( 7.158 -7.158 -2.918) 10.535 1.768 ( 7.113 -7.113 -3.869) 10.778 1.835 ( 1.628 -1.628 7.966) 8.292 1.925 ( 4.410 -4.410 7.555) 9.797 2.113 ( -0.196 0.196 -11.658) 11.662 2.131 ( 0.365 -0.365 -12.678) 12.689 2.168 ( 0.155 -0.155 -5.633) 5.637 2.282 ( 1.675 -1.675 -3.865) 4.533 2.400 ( -2.987 2.987 1.148) 4.377 2.417 ( -5.116 5.116 2.342) 7.605 2.423 ( -1.882 1.882 2.636) 3.746 2.480 ( -6.052 6.052 2.463) 8.906 2.523 ( -2.052 2.052 -1.101) 3.104 2.559 ( -2.196 2.196 -2.417) 3.935 2.562 ( -0.635 0.635 -0.446) 1.003 2.632 ( -0.334 0.334 1.840) 1.900 2.638 ( -0.385 0.385 1.686) 1.771 2.680 ( -2.432 2.432 -1.972) 3.965 2.991 ( -0.060 0.060 7.449) 7.450 3.019 ( 0.746 -0.746 7.320) 7.396 3.158 ( -7.561 7.561 6.674) 12.605 3.375 ( -7.218 7.218 -4.211) 11.042 ======================= Grid point 57 (25/32) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -11.011 0.000 -0.000) 11.011 0.622 ( -11.760 0.000 -0.000) 11.760 0.861 ( 4.575 -0.000 0.000) 4.575 1.004 ( 4.252 -0.000 0.000) 4.252 1.078 ( 3.369 -0.000 0.000) 3.369 1.144 ( 5.021 -0.000 0.000) 5.021 1.212 ( -0.714 0.000 -0.000) 0.714 1.213 ( 3.971 -0.000 0.000) 3.971 1.403 ( -0.130 0.000 -0.000) 0.130 1.658 ( -1.976 0.000 -0.000) 1.976 1.692 ( -22.593 0.000 -0.000) 22.593 1.731 ( -2.195 0.000 -0.000) 2.195 1.798 ( -0.621 0.000 -0.000) 0.621 1.842 ( 8.168 -0.000 0.000) 8.168 1.874 ( 2.067 -0.000 0.000) 2.067 1.926 ( 9.243 -0.000 0.000) 9.243 1.933 ( -0.270 0.000 -0.000) 0.270 1.940 ( 8.468 -0.000 0.000) 8.468 1.980 ( 8.125 -0.000 0.000) 8.125 2.029 ( -9.991 0.000 -0.000) 9.991 2.070 ( 5.573 -0.000 0.000) 5.573 2.303 ( 0.077 -0.000 0.000) 0.077 2.303 ( 3.445 -0.000 0.000) 3.445 2.347 ( -1.155 0.000 -0.000) 1.155 2.377 ( -3.239 0.000 -0.000) 3.239 2.440 ( -1.359 0.000 -0.000) 1.359 2.465 ( 3.924 -0.000 0.000) 3.924 2.476 ( -4.751 0.000 -0.000) 4.751 2.513 ( 4.426 -0.000 0.000) 4.426 2.554 ( -3.468 0.000 -0.000) 3.468 2.576 ( -1.455 0.000 -0.000) 1.455 2.596 ( 0.050 -0.000 0.000) 0.050 2.721 ( -0.461 0.000 -0.000) 0.461 2.956 ( -7.628 0.000 -0.000) 7.628 2.977 ( -6.928 0.000 -0.000) 6.928 3.462 ( 5.228 -0.000 0.000) 5.228 ======================= Grid point 59 (26/32) ======================= q-point: ( 0.25 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 5.949 -0.000 9.151) 10.915 0.619 ( 16.911 -0.000 5.571) 17.805 0.780 ( 9.982 0.000 -3.515) 10.582 0.908 ( 3.249 0.000 -10.685) 11.168 0.971 ( 8.125 0.000 -9.184) 12.262 1.123 ( -7.041 0.000 -0.504) 7.059 1.162 ( 11.074 -0.000 -2.866) 11.439 1.162 ( -5.213 -0.000 5.286) 7.424 1.245 ( 0.202 -0.000 12.636) 12.638 1.356 ( -0.416 -0.000 1.925) 1.969 1.372 ( 3.460 -0.000 2.018) 4.006 1.464 ( -0.322 0.000 -6.065) 6.073 1.510 ( 3.833 -0.000 11.747) 12.356 1.564 ( 7.944 0.000 -6.212) 10.084 1.653 ( 9.519 0.000 -6.286) 11.407 1.661 ( 9.203 -0.000 -2.168) 9.455 1.827 ( 1.869 -0.000 8.328) 8.536 1.872 ( 5.877 -0.000 9.175) 10.896 2.093 ( -1.915 0.000 -7.340) 7.585 2.131 ( -1.064 0.000 -18.074) 18.105 2.182 ( 1.376 0.000 -6.991) 7.125 2.252 ( 6.707 0.000 -6.743) 9.510 2.405 ( -3.683 -0.000 2.122) 4.251 2.444 ( -1.968 -0.000 2.958) 3.553 2.472 ( -9.927 0.000 2.329) 10.196 2.539 ( -3.095 0.000 -0.320) 3.112 2.552 ( -3.829 0.000 -0.904) 3.934 2.571 ( -1.014 -0.000 1.922) 2.173 2.612 ( -2.141 -0.000 1.793) 2.793 2.624 ( -0.368 0.000 -0.465) 0.593 2.671 ( 0.114 -0.000 0.680) 0.690 2.721 ( -0.724 0.000 -1.662) 1.813 2.879 ( -8.145 -0.000 8.146) 11.519 3.084 ( 7.984 -0.000 8.147) 11.407 3.239 ( -7.796 -0.000 6.830) 10.364 3.459 ( -7.915 0.000 -3.557) 8.678 ======================= Grid point 69 (27/32) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 4.589 -2.843 0.000) 5.399 0.906 ( 8.967 0.386 0.000) 8.975 0.940 ( 6.339 6.845 -0.000) 9.329 0.997 ( 0.543 -7.123 0.000) 7.144 1.008 ( 5.062 2.067 0.000) 5.467 1.094 ( 1.963 -5.968 0.000) 6.282 1.108 ( 13.612 -7.471 0.000) 15.528 1.195 ( -6.568 -0.053 -0.000) 6.568 1.299 ( -6.928 -3.833 -0.000) 7.917 1.488 ( 3.107 -16.001 0.000) 16.300 1.703 ( 5.115 -7.561 0.000) 9.129 1.728 ( 4.518 -5.683 0.000) 7.260 1.749 ( 2.851 -3.358 0.000) 4.405 1.801 ( 4.802 -4.400 0.000) 6.513 1.811 ( 2.088 -8.868 0.000) 9.111 1.840 ( 3.432 -3.861 0.000) 5.166 1.899 ( 6.288 -6.857 0.000) 9.304 1.981 ( 1.354 -0.879 0.000) 1.614 2.001 ( 2.544 -2.879 0.000) 3.842 2.086 ( -0.659 6.262 -0.000) 6.296 2.148 ( 1.398 6.338 -0.000) 6.491 2.181 ( -0.243 -5.399 0.000) 5.405 2.290 ( -1.346 2.322 -0.000) 2.684 2.366 ( 0.822 -0.086 0.000) 0.827 2.418 ( -1.422 4.123 -0.000) 4.362 2.422 ( -9.991 3.049 -0.000) 10.446 2.446 ( -0.931 4.008 -0.000) 4.114 2.469 ( -2.992 0.256 -0.000) 3.003 2.523 ( -1.476 2.665 -0.000) 3.046 2.594 ( -3.019 2.879 -0.000) 4.172 2.610 ( 1.302 2.788 -0.000) 3.077 2.692 ( -2.133 -1.036 -0.000) 2.371 2.874 ( 8.223 11.007 -0.000) 13.740 3.076 ( -7.849 11.486 -0.000) 13.912 3.076 ( -6.633 9.345 -0.000) 11.460 3.249 ( -8.213 -6.674 -0.000) 10.583 ======================= Grid point 77 (28/32) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 7.307 -0.000 0.000) 7.307 0.789 ( -3.199 0.000 -0.000) 3.199 0.861 ( -10.293 0.000 -0.000) 10.293 0.944 ( -2.433 0.000 -0.000) 2.433 0.947 ( 8.420 -0.000 0.000) 8.420 0.996 ( 8.888 -0.000 0.000) 8.888 1.077 ( 9.743 -0.000 0.000) 9.743 1.276 ( -3.816 0.000 -0.000) 3.816 1.397 ( 0.611 -0.000 0.000) 0.611 1.455 ( 17.237 -0.000 0.000) 17.237 1.615 ( 10.018 -0.000 0.000) 10.018 1.656 ( 11.161 -0.000 0.000) 11.161 1.759 ( 0.368 -0.000 0.000) 0.368 1.773 ( 6.359 -0.000 0.000) 6.359 1.780 ( 5.178 -0.000 0.000) 5.178 1.802 ( 8.276 -0.000 0.000) 8.276 1.821 ( 6.245 -0.000 0.000) 6.245 1.961 ( -0.219 0.000 -0.000) 0.219 1.967 ( 2.390 -0.000 0.000) 2.390 2.111 ( 1.939 -0.000 0.000) 1.939 2.117 ( -15.930 0.000 -0.000) 15.930 2.186 ( 7.867 -0.000 0.000) 7.867 2.323 ( -5.747 0.000 -0.000) 5.747 2.325 ( 4.275 -0.000 0.000) 4.275 2.423 ( -5.327 0.000 -0.000) 5.327 2.459 ( -3.746 0.000 -0.000) 3.746 2.496 ( -0.414 0.000 -0.000) 0.414 2.541 ( -3.134 0.000 -0.000) 3.134 2.588 ( -3.236 0.000 -0.000) 3.236 2.606 ( -1.092 0.000 -0.000) 1.092 2.627 ( -2.722 0.000 -0.000) 2.722 2.721 ( 0.563 -0.000 0.000) 0.563 2.724 ( -13.038 0.000 -0.000) 13.038 3.148 ( -9.273 0.000 -0.000) 9.273 3.160 ( -11.947 0.000 -0.000) 11.947 3.337 ( 6.828 -0.000 0.000) 6.828 ======================= Grid point 80 (29/32) ======================= q-point: ( 0.33 0.33 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( -0.000 -0.000 9.780) 9.780 0.378 ( -0.000 -0.000 9.780) 9.780 0.642 ( 0.000 0.000 -4.714) 4.714 0.871 ( 0.000 0.000 -11.642) 11.642 0.871 ( 0.000 0.000 -11.642) 11.642 1.048 ( 0.000 0.000 -3.991) 3.991 1.167 ( -0.000 -0.000 25.313) 25.313 1.172 ( -0.000 -0.000 4.314) 4.314 1.348 ( 0.000 0.000 -0.764) 0.764 1.396 ( 0.000 0.000 -5.239) 5.239 1.396 ( 0.000 0.000 -5.239) 5.239 1.433 ( -0.000 -0.000 1.045) 1.045 1.465 ( -0.000 -0.000 2.264) 2.264 1.473 ( -0.000 -0.000 16.337) 16.337 1.519 ( 0.000 0.000 -10.948) 10.948 1.519 ( 0.000 0.000 -10.948) 10.948 1.809 ( -0.000 -0.000 9.186) 9.186 1.809 ( -0.000 -0.000 9.186) 9.186 2.117 ( 0.000 0.000 -9.421) 9.421 2.144 ( 0.000 0.000 -19.355) 19.355 2.161 ( 0.000 0.000 -6.395) 6.395 2.161 ( 0.000 0.000 -6.395) 6.395 2.444 ( -0.000 -0.000 2.499) 2.499 2.444 ( -0.000 -0.000 2.499) 2.499 2.566 ( 0.000 0.000 -0.060) 0.060 2.570 ( -0.000 -0.000 0.583) 0.583 2.570 ( -0.000 -0.000 0.583) 0.583 2.636 ( -0.000 -0.000 0.962) 0.962 2.636 ( -0.000 -0.000 0.962) 0.962 2.649 ( -0.000 -0.000 0.076) 0.076 2.664 ( -0.000 -0.000 1.849) 1.849 2.741 ( 0.000 0.000 -1.591) 1.591 2.966 ( -0.000 -0.000 9.077) 9.077 2.966 ( -0.000 -0.000 9.077) 9.077 3.322 ( -0.000 -0.000 6.879) 6.879 3.555 ( 0.000 0.000 -3.064) 3.064 ======================= Grid point 95 (30/32) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 5.772 -5.772 0.000) 8.163 0.791 ( 9.287 -9.287 0.000) 13.134 0.827 ( 5.395 -5.395 0.000) 7.630 0.901 ( 7.575 -7.575 0.000) 10.713 0.907 ( 11.734 -11.734 0.000) 16.594 1.133 ( -4.041 4.041 -0.000) 5.715 1.166 ( -0.654 0.654 -0.000) 0.924 1.185 ( -3.964 3.964 -0.000) 5.606 1.215 ( 8.411 -8.411 0.000) 11.896 1.219 ( -3.305 3.305 -0.000) 4.673 1.555 ( 6.758 -6.758 0.000) 9.558 1.611 ( 6.615 -6.615 0.000) 9.355 1.622 ( 6.395 -6.395 0.000) 9.044 1.715 ( 0.608 -0.608 0.000) 0.860 1.731 ( 7.702 -7.702 0.000) 10.892 1.733 ( 1.647 -1.647 0.000) 2.330 1.779 ( 2.518 -2.518 0.000) 3.561 1.966 ( 1.470 -1.470 0.000) 2.079 1.968 ( 0.566 -0.566 0.000) 0.801 2.064 ( 0.864 -0.864 0.000) 1.221 2.073 ( 4.250 -4.250 0.000) 6.010 2.182 ( 4.548 -4.548 0.000) 6.432 2.432 ( -3.314 3.314 -0.000) 4.687 2.453 ( -6.147 6.147 -0.000) 8.693 2.455 ( -1.628 1.628 -0.000) 2.303 2.496 ( -2.780 2.780 -0.000) 3.931 2.512 ( -6.986 6.986 -0.000) 9.879 2.523 ( -2.253 2.253 -0.000) 3.186 2.547 ( -0.754 0.754 -0.000) 1.067 2.652 ( -2.436 2.436 -0.000) 3.445 2.660 ( -0.342 0.342 -0.000) 0.484 2.661 ( 0.004 -0.004 0.000) 0.005 3.071 ( -0.520 0.520 -0.000) 0.735 3.098 ( 0.398 -0.398 0.000) 0.563 3.262 ( -6.915 6.915 -0.000) 9.780 3.298 ( -8.872 8.872 -0.000) 12.547 ======================= Grid point 99 (31/32) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 5.461 -0.000 0.000) 5.461 0.711 ( 13.592 -0.000 0.000) 13.592 0.736 ( 3.864 -0.000 0.000) 3.864 0.745 ( 11.120 -0.000 0.000) 11.120 0.838 ( 11.859 -0.000 0.000) 11.859 1.112 ( -9.388 0.000 -0.000) 9.388 1.125 ( -11.725 0.000 -0.000) 11.725 1.129 ( 12.210 -0.000 0.000) 12.210 1.340 ( -2.180 0.000 -0.000) 2.180 1.383 ( 0.653 -0.000 0.000) 0.653 1.414 ( 7.761 -0.000 0.000) 7.761 1.451 ( 7.655 -0.000 0.000) 7.655 1.588 ( 10.305 -0.000 0.000) 10.305 1.642 ( 9.741 -0.000 0.000) 9.741 1.718 ( 1.522 -0.000 0.000) 1.522 1.721 ( 1.101 -0.000 0.000) 1.101 1.744 ( 0.911 -0.000 0.000) 0.911 1.946 ( 0.562 -0.000 0.000) 0.562 1.957 ( 0.272 -0.000 0.000) 0.272 2.030 ( 6.602 -0.000 0.000) 6.602 2.063 ( 1.794 -0.000 0.000) 1.794 2.124 ( 6.494 -0.000 0.000) 6.494 2.435 ( -4.047 0.000 -0.000) 4.047 2.484 ( -1.728 0.000 -0.000) 1.728 2.505 ( -10.488 0.000 -0.000) 10.488 2.522 ( -3.661 0.000 -0.000) 3.661 2.534 ( -2.762 0.000 -0.000) 2.762 2.567 ( -0.024 0.000 -0.000) 0.024 2.637 ( -1.864 0.000 -0.000) 1.864 2.637 ( -1.693 0.000 -0.000) 1.693 2.679 ( -2.149 0.000 -0.000) 2.149 2.700 ( 1.223 -0.000 0.000) 1.223 2.966 ( -9.078 0.000 -0.000) 9.078 3.172 ( 7.651 -0.000 0.000) 7.651 3.338 ( -7.003 0.000 -0.000) 7.003 3.395 ( -9.519 0.000 -0.000) 9.519 ======================= Grid point 121 (32/32) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -0.000 -0.000 0.000) 0.000 0.537 ( -0.000 -0.000 0.000) 0.000 0.585 ( -0.000 -0.000 0.000) 0.000 0.693 ( -0.000 -0.000 0.000) 0.000 0.693 ( -0.000 -0.000 0.000) 0.000 1.005 ( -0.000 -0.000 0.000) 0.000 1.212 ( -0.000 -0.000 0.000) 0.000 1.340 ( -0.000 -0.000 0.000) 0.000 1.363 ( -0.000 -0.000 0.000) 0.000 1.363 ( -0.000 -0.000 0.000) 0.000 1.375 ( -0.000 -0.000 0.000) 0.000 1.375 ( -0.000 -0.000 0.000) 0.000 1.396 ( -0.000 -0.000 0.000) 0.000 1.489 ( -0.000 -0.000 0.000) 0.000 1.706 ( -0.000 -0.000 0.000) 0.000 1.713 ( 0.000 0.000 -0.000) 0.000 1.733 ( 0.000 0.000 -0.000) 0.000 1.939 ( -0.000 -0.000 0.000) 0.000 1.954 ( 0.000 0.000 -0.000) 0.000 1.954 ( 0.000 0.000 -0.000) 0.000 2.045 ( -0.000 -0.000 0.000) 0.000 2.045 ( -0.000 -0.000 0.000) 0.000 2.477 ( -0.000 -0.000 0.000) 0.000 2.477 ( -0.000 -0.000 0.000) 0.000 2.561 ( -0.000 -0.000 0.000) 0.000 2.561 ( -0.000 -0.000 0.000) 0.000 2.566 ( -0.000 -0.000 0.000) 0.000 2.650 ( -0.000 -0.000 0.000) 0.000 2.655 ( -0.000 -0.000 0.000) 0.000 2.655 ( -0.000 -0.000 0.000) 0.000 2.703 ( -0.000 -0.000 0.000) 0.000 2.705 ( 0.000 0.000 -0.000) 0.000 3.063 ( -0.000 -0.000 0.000) 0.000 3.063 ( -0.000 -0.000 0.000) 0.000 3.417 ( 0.000 0.000 -0.000) 0.000 3.500 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/7776 10.0 51.145 51.145 47.127 -0.000 -0.000 -0.000 3/7776 20.0 11.688 11.688 10.199 -0.000 -0.000 -0.000 3/7776 30.0 5.806 5.806 4.919 -0.000 -0.000 -0.000 3/7776 40.0 3.896 3.896 3.247 -0.000 -0.000 -0.000 3/7776 50.0 2.966 2.966 2.452 -0.000 -0.000 -0.000 3/7776 60.0 2.410 2.410 1.983 -0.000 -0.000 -0.000 3/7776 70.0 2.036 2.036 1.671 -0.000 -0.000 -0.000 3/7776 80.0 1.766 1.766 1.446 -0.000 -0.000 -0.000 3/7776 90.0 1.560 1.560 1.276 -0.000 -0.000 -0.000 3/7776 100.0 1.399 1.399 1.143 -0.000 -0.000 -0.000 3/7776 110.0 1.268 1.268 1.036 -0.000 -0.000 -0.000 3/7776 120.0 1.160 1.160 0.947 -0.000 -0.000 -0.000 3/7776 130.0 1.069 1.069 0.872 -0.000 -0.000 -0.000 3/7776 140.0 0.991 0.991 0.809 -0.000 -0.000 -0.000 3/7776 150.0 0.924 0.924 0.754 -0.000 -0.000 -0.000 3/7776 160.0 0.865 0.865 0.706 -0.000 -0.000 -0.000 3/7776 170.0 0.814 0.814 0.664 -0.000 -0.000 -0.000 3/7776 180.0 0.768 0.768 0.627 -0.000 -0.000 -0.000 3/7776 190.0 0.728 0.728 0.593 -0.000 -0.000 -0.000 3/7776 200.0 0.691 0.691 0.563 -0.000 -0.000 -0.000 3/7776 210.0 0.658 0.658 0.536 -0.000 -0.000 -0.000 3/7776 220.0 0.628 0.628 0.512 -0.000 -0.000 -0.000 3/7776 230.0 0.600 0.600 0.489 -0.000 -0.000 -0.000 3/7776 240.0 0.575 0.575 0.469 -0.000 -0.000 -0.000 3/7776 250.0 0.552 0.552 0.450 -0.000 -0.000 -0.000 3/7776 260.0 0.531 0.531 0.432 -0.000 -0.000 -0.000 3/7776 270.0 0.511 0.511 0.416 -0.000 -0.000 -0.000 3/7776 280.0 0.493 0.493 0.401 -0.000 -0.000 -0.000 3/7776 290.0 0.476 0.476 0.388 -0.000 -0.000 -0.000 3/7776 300.0 0.460 0.460 0.375 -0.000 -0.000 -0.000 3/7776 310.0 0.445 0.445 0.362 -0.000 -0.000 -0.000 3/7776 320.0 0.431 0.431 0.351 -0.000 -0.000 -0.000 3/7776 330.0 0.418 0.418 0.340 -0.000 -0.000 -0.000 3/7776 340.0 0.405 0.405 0.330 -0.000 -0.000 -0.000 3/7776 350.0 0.394 0.394 0.321 -0.000 -0.000 -0.000 3/7776 360.0 0.383 0.383 0.312 -0.000 -0.000 -0.000 3/7776 370.0 0.372 0.372 0.303 -0.000 -0.000 -0.000 3/7776 380.0 0.363 0.363 0.295 -0.000 -0.000 -0.000 3/7776 390.0 0.353 0.353 0.288 -0.000 -0.000 -0.000 3/7776 400.0 0.344 0.344 0.281 -0.000 -0.000 -0.000 3/7776 410.0 0.336 0.336 0.274 -0.000 -0.000 -0.000 3/7776 420.0 0.328 0.328 0.267 -0.000 -0.000 -0.000 3/7776 430.0 0.320 0.320 0.261 -0.000 -0.000 -0.000 3/7776 440.0 0.313 0.313 0.255 -0.000 -0.000 -0.000 3/7776 450.0 0.306 0.306 0.249 -0.000 -0.000 -0.000 3/7776 460.0 0.299 0.299 0.244 -0.000 -0.000 -0.000 3/7776 470.0 0.293 0.293 0.239 -0.000 -0.000 -0.000 3/7776 480.0 0.287 0.287 0.234 -0.000 -0.000 -0.000 3/7776 490.0 0.281 0.281 0.229 -0.000 -0.000 -0.000 3/7776 500.0 0.275 0.275 0.224 -0.000 -0.000 -0.000 3/7776 510.0 0.270 0.270 0.220 -0.000 -0.000 -0.000 3/7776 520.0 0.265 0.265 0.216 -0.000 -0.000 -0.000 3/7776 530.0 0.260 0.260 0.212 -0.000 -0.000 -0.000 3/7776 540.0 0.255 0.255 0.208 -0.000 -0.000 -0.000 3/7776 550.0 0.250 0.250 0.204 -0.000 -0.000 -0.000 3/7776 560.0 0.246 0.246 0.200 -0.000 -0.000 -0.000 3/7776 570.0 0.242 0.242 0.197 -0.000 -0.000 -0.000 3/7776 580.0 0.237 0.237 0.193 -0.000 -0.000 -0.000 3/7776 590.0 0.233 0.233 0.190 -0.000 -0.000 -0.000 3/7776 600.0 0.230 0.230 0.187 -0.000 -0.000 -0.000 3/7776 610.0 0.226 0.226 0.184 -0.000 -0.000 -0.000 3/7776 620.0 0.222 0.222 0.181 -0.000 -0.000 -0.000 3/7776 630.0 0.219 0.219 0.178 -0.000 -0.000 -0.000 3/7776 640.0 0.215 0.215 0.175 -0.000 -0.000 -0.000 3/7776 650.0 0.212 0.212 0.173 -0.000 -0.000 -0.000 3/7776 660.0 0.209 0.209 0.170 -0.000 -0.000 -0.000 3/7776 670.0 0.206 0.206 0.167 -0.000 -0.000 -0.000 3/7776 680.0 0.203 0.203 0.165 -0.000 -0.000 -0.000 3/7776 690.0 0.200 0.200 0.163 -0.000 -0.000 -0.000 3/7776 700.0 0.197 0.197 0.160 -0.000 -0.000 -0.000 3/7776 710.0 0.194 0.194 0.158 -0.000 -0.000 -0.000 3/7776 720.0 0.191 0.191 0.156 -0.000 -0.000 -0.000 3/7776 730.0 0.189 0.189 0.154 -0.000 -0.000 -0.000 3/7776 740.0 0.186 0.186 0.152 -0.000 -0.000 -0.000 3/7776 750.0 0.184 0.184 0.150 -0.000 -0.000 -0.000 3/7776 760.0 0.181 0.181 0.148 -0.000 -0.000 -0.000 3/7776 770.0 0.179 0.179 0.146 -0.000 -0.000 -0.000 3/7776 780.0 0.177 0.177 0.144 -0.000 -0.000 -0.000 3/7776 790.0 0.174 0.174 0.142 -0.000 -0.000 -0.000 3/7776 800.0 0.172 0.172 0.140 -0.000 -0.000 -0.000 3/7776 810.0 0.170 0.170 0.138 -0.000 -0.000 -0.000 3/7776 820.0 0.168 0.168 0.137 -0.000 -0.000 -0.000 3/7776 830.0 0.166 0.166 0.135 -0.000 -0.000 -0.000 3/7776 840.0 0.164 0.164 0.134 -0.000 -0.000 -0.000 3/7776 850.0 0.162 0.162 0.132 -0.000 -0.000 -0.000 3/7776 860.0 0.160 0.160 0.130 -0.000 -0.000 -0.000 3/7776 870.0 0.158 0.158 0.129 -0.000 -0.000 -0.000 3/7776 880.0 0.156 0.156 0.127 -0.000 -0.000 -0.000 3/7776 890.0 0.155 0.155 0.126 -0.000 -0.000 -0.000 3/7776 900.0 0.153 0.153 0.125 -0.000 -0.000 -0.000 3/7776 910.0 0.151 0.151 0.123 -0.000 -0.000 -0.000 3/7776 920.0 0.150 0.150 0.122 -0.000 -0.000 -0.000 3/7776 930.0 0.148 0.148 0.121 -0.000 -0.000 -0.000 3/7776 940.0 0.146 0.146 0.119 -0.000 -0.000 -0.000 3/7776 950.0 0.145 0.145 0.118 -0.000 -0.000 -0.000 3/7776 960.0 0.143 0.143 0.117 -0.000 -0.000 -0.000 3/7776 970.0 0.142 0.142 0.116 -0.000 -0.000 -0.000 3/7776 980.0 0.141 0.141 0.114 -0.000 -0.000 -0.000 3/7776 990.0 0.139 0.139 0.113 -0.000 -0.000 -0.000 3/7776 1000.0 0.138 0.138 0.112 -0.000 -0.000 -0.000 3/7776 Thermal conductivity related properties were written into "kappa-m3612.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:53:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|