----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:44:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.614249999668459 0.000000000000000 0.000000000000000 b -3.807124999834230 6.594133930478539 0.000000000000000 c 0.000000000000000 0.000000000000000 6.683847330000000 Atomic positions (fractional): *1 Ba 0.15918366264484 0.31836732528968 0.25000000000000 137.327 2 Ba 0.31836732528968 0.15918366264484 0.75000000000000 137.327 3 Ba 0.84081633735516 0.15918366264484 0.75000000000000 137.327 4 Ba 0.84081633735516 0.68163267471032 0.75000000000000 137.327 5 Ba 0.15918366264484 0.84081633735516 0.25000000000000 137.327 6 Ba 0.68163267471032 0.84081633735516 0.25000000000000 137.327 *7 Bi 0.33333333333333 0.66666666666667 0.75000000000000 208.980 8 Bi 0.66666666666667 0.33333333333333 0.25000000000000 208.980 *9 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 10 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.614249999668459 0.000000000000000 0.000000000000000 b -3.807124999834230 6.594133930478539 0.000000000000000 c 0.000000000000000 0.000000000000000 6.683847330000000 Atomic positions (fractional): *1 Ba 0.15918366264484 0.31836732528968 0.25000000000000 137.327 > 1 2 Ba 0.31836732528968 0.15918366264484 0.75000000000000 137.327 > 2 3 Ba 0.84081633735516 0.15918366264484 0.75000000000000 137.327 > 3 4 Ba 0.84081633735516 0.68163267471032 0.75000000000000 137.327 > 4 5 Ba 0.15918366264484 0.84081633735516 0.25000000000000 137.327 > 5 6 Ba 0.68163267471032 0.84081633735516 0.25000000000000 137.327 > 6 *7 Bi 0.33333333333333 0.66666666666667 0.75000000000000 208.980 > 7 8 Bi 0.66666666666667 0.33333333333333 0.25000000000000 208.980 > 8 *9 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 9 10 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.228499999336918 0.000000000000000 0.000000000000000 b -7.614249999668460 13.188267860957078 0.000000000000000 c 0.000000000000000 0.000000000000000 20.051541990000000 Atomic positions (fractional): *1 Ba 0.07959183132242 0.15918366264484 0.08333333333333 137.327 > 1 2 Ba 0.57959183132242 0.15918366264484 0.08333333333333 137.327 > 1 3 Ba 0.07959183132242 0.65918366264484 0.08333333333333 137.327 > 1 4 Ba 0.57959183132242 0.65918366264484 0.08333333333333 137.327 > 1 5 Ba 0.07959183132242 0.15918366264484 0.41666666666667 137.327 > 1 6 Ba 0.57959183132242 0.15918366264484 0.41666666666667 137.327 > 1 7 Ba 0.07959183132242 0.65918366264484 0.41666666666667 137.327 > 1 8 Ba 0.57959183132242 0.65918366264484 0.41666666666667 137.327 > 1 9 Ba 0.07959183132242 0.15918366264484 0.75000000000000 137.327 > 1 10 Ba 0.57959183132242 0.15918366264484 0.75000000000000 137.327 > 1 11 Ba 0.07959183132242 0.65918366264484 0.75000000000000 137.327 > 1 12 Ba 0.57959183132242 0.65918366264484 0.75000000000000 137.327 > 1 13 Ba 0.15918366264484 0.07959183132242 0.25000000000000 137.327 > 2 14 Ba 0.65918366264484 0.07959183132242 0.25000000000000 137.327 > 2 15 Ba 0.15918366264484 0.57959183132242 0.25000000000000 137.327 > 2 16 Ba 0.65918366264484 0.57959183132242 0.25000000000000 137.327 > 2 17 Ba 0.15918366264484 0.07959183132242 0.58333333333333 137.327 > 2 18 Ba 0.65918366264484 0.07959183132242 0.58333333333333 137.327 > 2 19 Ba 0.15918366264484 0.57959183132242 0.58333333333333 137.327 > 2 20 Ba 0.65918366264484 0.57959183132242 0.58333333333333 137.327 > 2 21 Ba 0.15918366264484 0.07959183132242 0.91666666666667 137.327 > 2 22 Ba 0.65918366264484 0.07959183132242 0.91666666666667 137.327 > 2 23 Ba 0.15918366264484 0.57959183132242 0.91666666666667 137.327 > 2 24 Ba 0.65918366264484 0.57959183132242 0.91666666666667 137.327 > 2 25 Ba 0.42040816867758 0.07959183132242 0.25000000000000 137.327 > 3 26 Ba 0.92040816867758 0.07959183132242 0.25000000000000 137.327 > 3 27 Ba 0.42040816867758 0.57959183132242 0.25000000000000 137.327 > 3 28 Ba 0.92040816867758 0.57959183132242 0.25000000000000 137.327 > 3 29 Ba 0.42040816867758 0.07959183132242 0.58333333333333 137.327 > 3 30 Ba 0.92040816867758 0.07959183132242 0.58333333333333 137.327 > 3 31 Ba 0.42040816867758 0.57959183132242 0.58333333333333 137.327 > 3 32 Ba 0.92040816867758 0.57959183132242 0.58333333333333 137.327 > 3 33 Ba 0.42040816867758 0.07959183132242 0.91666666666667 137.327 > 3 34 Ba 0.92040816867758 0.07959183132242 0.91666666666667 137.327 > 3 35 Ba 0.42040816867758 0.57959183132242 0.91666666666667 137.327 > 3 36 Ba 0.92040816867758 0.57959183132242 0.91666666666667 137.327 > 3 37 Ba 0.42040816867758 0.34081633735516 0.25000000000000 137.327 > 4 38 Ba 0.92040816867758 0.34081633735516 0.25000000000000 137.327 > 4 39 Ba 0.42040816867758 0.84081633735516 0.25000000000000 137.327 > 4 40 Ba 0.92040816867758 0.84081633735516 0.25000000000000 137.327 > 4 41 Ba 0.42040816867758 0.34081633735516 0.58333333333333 137.327 > 4 42 Ba 0.92040816867758 0.34081633735516 0.58333333333333 137.327 > 4 43 Ba 0.42040816867758 0.84081633735516 0.58333333333333 137.327 > 4 44 Ba 0.92040816867758 0.84081633735516 0.58333333333333 137.327 > 4 45 Ba 0.42040816867758 0.34081633735516 0.91666666666667 137.327 > 4 46 Ba 0.92040816867758 0.34081633735516 0.91666666666667 137.327 > 4 47 Ba 0.42040816867758 0.84081633735516 0.91666666666667 137.327 > 4 48 Ba 0.92040816867758 0.84081633735516 0.91666666666667 137.327 > 4 49 Ba 0.07959183132242 0.42040816867758 0.08333333333333 137.327 > 5 50 Ba 0.57959183132242 0.42040816867758 0.08333333333333 137.327 > 5 51 Ba 0.07959183132242 0.92040816867758 0.08333333333333 137.327 > 5 52 Ba 0.57959183132242 0.92040816867758 0.08333333333333 137.327 > 5 53 Ba 0.07959183132242 0.42040816867758 0.41666666666667 137.327 > 5 54 Ba 0.57959183132242 0.42040816867758 0.41666666666667 137.327 > 5 55 Ba 0.07959183132242 0.92040816867758 0.41666666666667 137.327 > 5 56 Ba 0.57959183132242 0.92040816867758 0.41666666666667 137.327 > 5 57 Ba 0.07959183132242 0.42040816867758 0.75000000000000 137.327 > 5 58 Ba 0.57959183132242 0.42040816867758 0.75000000000000 137.327 > 5 59 Ba 0.07959183132242 0.92040816867758 0.75000000000000 137.327 > 5 60 Ba 0.57959183132242 0.92040816867758 0.75000000000000 137.327 > 5 61 Ba 0.34081633735516 0.42040816867758 0.08333333333333 137.327 > 6 62 Ba 0.84081633735516 0.42040816867758 0.08333333333333 137.327 > 6 63 Ba 0.34081633735516 0.92040816867758 0.08333333333333 137.327 > 6 64 Ba 0.84081633735516 0.92040816867758 0.08333333333333 137.327 > 6 65 Ba 0.34081633735516 0.42040816867758 0.41666666666667 137.327 > 6 66 Ba 0.84081633735516 0.42040816867758 0.41666666666667 137.327 > 6 67 Ba 0.34081633735516 0.92040816867758 0.41666666666667 137.327 > 6 68 Ba 0.84081633735516 0.92040816867758 0.41666666666667 137.327 > 6 69 Ba 0.34081633735516 0.42040816867758 0.75000000000000 137.327 > 6 70 Ba 0.84081633735516 0.42040816867758 0.75000000000000 137.327 > 6 71 Ba 0.34081633735516 0.92040816867758 0.75000000000000 137.327 > 6 72 Ba 0.84081633735516 0.92040816867758 0.75000000000000 137.327 > 6 *73 Bi 0.16666666666667 0.33333333333333 0.25000000000000 208.980 > 7 74 Bi 0.66666666666667 0.33333333333333 0.25000000000000 208.980 > 7 75 Bi 0.16666666666667 0.83333333333333 0.25000000000000 208.980 > 7 76 Bi 0.66666666666667 0.83333333333333 0.25000000000000 208.980 > 7 77 Bi 0.16666666666667 0.33333333333333 0.58333333333333 208.980 > 7 78 Bi 0.66666666666667 0.33333333333333 0.58333333333333 208.980 > 7 79 Bi 0.16666666666667 0.83333333333333 0.58333333333333 208.980 > 7 80 Bi 0.66666666666667 0.83333333333333 0.58333333333333 208.980 > 7 81 Bi 0.16666666666667 0.33333333333333 0.91666666666667 208.980 > 7 82 Bi 0.66666666666667 0.33333333333333 0.91666666666667 208.980 > 7 83 Bi 0.16666666666667 0.83333333333333 0.91666666666667 208.980 > 7 84 Bi 0.66666666666667 0.83333333333333 0.91666666666667 208.980 > 7 85 Bi 0.33333333333333 0.16666666666667 0.08333333333333 208.980 > 8 86 Bi 0.83333333333333 0.16666666666667 0.08333333333333 208.980 > 8 87 Bi 0.33333333333333 0.66666666666667 0.08333333333333 208.980 > 8 88 Bi 0.83333333333333 0.66666666666667 0.08333333333333 208.980 > 8 89 Bi 0.33333333333333 0.16666666666667 0.41666666666667 208.980 > 8 90 Bi 0.83333333333333 0.16666666666667 0.41666666666667 208.980 > 8 91 Bi 0.33333333333333 0.66666666666667 0.41666666666667 208.980 > 8 92 Bi 0.83333333333333 0.66666666666667 0.41666666666667 208.980 > 8 93 Bi 0.33333333333333 0.16666666666667 0.75000000000000 208.980 > 8 94 Bi 0.83333333333333 0.16666666666667 0.75000000000000 208.980 > 8 95 Bi 0.33333333333333 0.66666666666667 0.75000000000000 208.980 > 8 96 Bi 0.83333333333333 0.66666666666667 0.75000000000000 208.980 > 8 *97 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 9 98 N 0.50000000000000 0.00000000000000 0.00000000000000 14.007 > 9 99 N 0.00000000000000 0.50000000000000 0.00000000000000 14.007 > 9 100 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 9 101 N 0.00000000000000 0.00000000000000 0.33333333333333 14.007 > 9 102 N 0.50000000000000 0.00000000000000 0.33333333333333 14.007 > 9 103 N 0.00000000000000 0.50000000000000 0.33333333333333 14.007 > 9 104 N 0.50000000000000 0.50000000000000 0.33333333333333 14.007 > 9 105 N 0.00000000000000 0.00000000000000 0.66666666666667 14.007 > 9 106 N 0.50000000000000 0.00000000000000 0.66666666666667 14.007 > 9 107 N 0.00000000000000 0.50000000000000 0.66666666666667 14.007 > 9 108 N 0.50000000000000 0.50000000000000 0.66666666666667 14.007 > 9 109 N 0.00000000000000 0.00000000000000 0.16666666666667 14.007 > 10 110 N 0.50000000000000 0.00000000000000 0.16666666666667 14.007 > 10 111 N 0.00000000000000 0.50000000000000 0.16666666666667 14.007 > 10 112 N 0.50000000000000 0.50000000000000 0.16666666666667 14.007 > 10 113 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 10 114 N 0.50000000000000 0.00000000000000 0.50000000000000 14.007 > 10 115 N 0.00000000000000 0.50000000000000 0.50000000000000 14.007 > 10 116 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 10 117 N 0.00000000000000 0.00000000000000 0.83333333333333 14.007 > 10 118 N 0.50000000000000 0.00000000000000 0.83333333333333 14.007 > 10 119 N 0.00000000000000 0.50000000000000 0.83333333333333 14.007 > 10 120 N 0.50000000000000 0.50000000000000 0.83333333333333 14.007 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 21.3611584 -0.0000000 0.0000000 -0.0000000 21.3611584 0.0000000 0.0000000 0.0000000 16.3157610 -------------------------- Born effective charges -------------------------- 1 Ba 3.0686513 0.0000000 0.0000000 -0.0000000 3.7521498 0.0000000 0.0000000 0.0000000 3.2561875 2 Ba 3.5812752 0.2959635 0.0000000 0.2959635 3.2395259 0.0000000 0.0000000 0.0000000 3.2561875 3 Ba 3.5812752 -0.2959635 0.0000000 -0.2959635 3.2395259 0.0000000 0.0000000 0.0000000 3.2561875 4 Ba 3.0686513 0.0000000 0.0000000 -0.0000000 3.7521498 0.0000000 0.0000000 0.0000000 3.2561875 5 Ba 3.5812752 -0.2959635 0.0000000 -0.2959635 3.2395259 0.0000000 0.0000000 0.0000000 3.2561875 6 Ba 3.5812752 0.2959635 0.0000000 0.2959635 3.2395259 0.0000000 0.0000000 0.0000000 3.2561875 7 Bi -5.2598343 0.0000000 0.0000000 0.0000000 -5.2598343 0.0000000 0.0000000 0.0000000 -3.5144278 8 Bi -5.2598343 0.0000000 0.0000000 0.0000000 -5.2598343 0.0000000 0.0000000 0.0000000 -3.5144278 9 N -4.9713673 -0.0000000 0.0000000 0.0000000 -4.9713673 0.0000000 0.0000000 0.0000000 -6.2541347 10 N -4.9713673 -0.0000000 0.0000000 0.0000000 -4.9713673 0.0000000 0.0000000 0.0000000 -6.2541347 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 5880/5880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 300 Number of blocks in projector: 238 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 157 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 67 Use standard eigh solver. Tree of FC basis block matrices: - (300, 293), data: False |-- (67, 64), data: True |-- (76, 76), data: True |-- (157, 153), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.184 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.194 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 5880/5880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 300 Number of blocks in projector: 238 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 157 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 67 Use standard eigh solver. Tree of FC basis block matrices: - (300, 293), data: False |-- (67, 64), data: True |-- (76, 76), data: True |-- (157, 153), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:44:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:44:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.614249999668459 0.000000000000000 0.000000000000000 b -3.807124999834230 6.594133930478539 0.000000000000000 c 0.000000000000000 0.000000000000000 6.683847330000000 Atomic positions (fractional): 1 Ba 0.15918366264484 0.31836732528968 0.25000000000000 137.327 2 Ba 0.31836732528968 0.15918366264484 0.75000000000000 137.327 3 Ba 0.84081633735516 0.15918366264484 0.75000000000000 137.327 4 Ba 0.84081633735516 0.68163267471032 0.75000000000000 137.327 5 Ba 0.15918366264484 0.84081633735516 0.25000000000000 137.327 6 Ba 0.68163267471032 0.84081633735516 0.25000000000000 137.327 7 Bi 0.33333333333333 0.66666666666667 0.75000000000000 208.980 8 Bi 0.66666666666667 0.33333333333333 0.25000000000000 208.980 9 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 10 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.228499999336918 0.000000000000000 0.000000000000000 b -7.614249999668460 13.188267860957078 0.000000000000000 c 0.000000000000000 0.000000000000000 20.051541990000000 Atomic positions (fractional): 1 Ba 0.07959183132242 0.15918366264484 0.08333333333333 137.327 > 1 2 Ba 0.57959183132242 0.15918366264484 0.08333333333333 137.327 > 1 3 Ba 0.07959183132242 0.65918366264484 0.08333333333333 137.327 > 1 4 Ba 0.57959183132242 0.65918366264484 0.08333333333333 137.327 > 1 5 Ba 0.07959183132242 0.15918366264484 0.41666666666667 137.327 > 1 6 Ba 0.57959183132242 0.15918366264484 0.41666666666667 137.327 > 1 7 Ba 0.07959183132242 0.65918366264484 0.41666666666667 137.327 > 1 8 Ba 0.57959183132242 0.65918366264484 0.41666666666667 137.327 > 1 9 Ba 0.07959183132242 0.15918366264484 0.75000000000000 137.327 > 1 10 Ba 0.57959183132242 0.15918366264484 0.75000000000000 137.327 > 1 11 Ba 0.07959183132242 0.65918366264484 0.75000000000000 137.327 > 1 12 Ba 0.57959183132242 0.65918366264484 0.75000000000000 137.327 > 1 13 Ba 0.15918366264484 0.07959183132242 0.25000000000000 137.327 > 13 14 Ba 0.65918366264484 0.07959183132242 0.25000000000000 137.327 > 13 15 Ba 0.15918366264484 0.57959183132242 0.25000000000000 137.327 > 13 16 Ba 0.65918366264484 0.57959183132242 0.25000000000000 137.327 > 13 17 Ba 0.15918366264484 0.07959183132242 0.58333333333333 137.327 > 13 18 Ba 0.65918366264484 0.07959183132242 0.58333333333333 137.327 > 13 19 Ba 0.15918366264484 0.57959183132242 0.58333333333333 137.327 > 13 20 Ba 0.65918366264484 0.57959183132242 0.58333333333333 137.327 > 13 21 Ba 0.15918366264484 0.07959183132242 0.91666666666667 137.327 > 13 22 Ba 0.65918366264484 0.07959183132242 0.91666666666667 137.327 > 13 23 Ba 0.15918366264484 0.57959183132242 0.91666666666667 137.327 > 13 24 Ba 0.65918366264484 0.57959183132242 0.91666666666667 137.327 > 13 25 Ba 0.42040816867758 0.07959183132242 0.25000000000000 137.327 > 25 26 Ba 0.92040816867758 0.07959183132242 0.25000000000000 137.327 > 25 27 Ba 0.42040816867758 0.57959183132242 0.25000000000000 137.327 > 25 28 Ba 0.92040816867758 0.57959183132242 0.25000000000000 137.327 > 25 29 Ba 0.42040816867758 0.07959183132242 0.58333333333333 137.327 > 25 30 Ba 0.92040816867758 0.07959183132242 0.58333333333333 137.327 > 25 31 Ba 0.42040816867758 0.57959183132242 0.58333333333333 137.327 > 25 32 Ba 0.92040816867758 0.57959183132242 0.58333333333333 137.327 > 25 33 Ba 0.42040816867758 0.07959183132242 0.91666666666667 137.327 > 25 34 Ba 0.92040816867758 0.07959183132242 0.91666666666667 137.327 > 25 35 Ba 0.42040816867758 0.57959183132242 0.91666666666667 137.327 > 25 36 Ba 0.92040816867758 0.57959183132242 0.91666666666667 137.327 > 25 37 Ba 0.42040816867758 0.34081633735516 0.25000000000000 137.327 > 37 38 Ba 0.92040816867758 0.34081633735516 0.25000000000000 137.327 > 37 39 Ba 0.42040816867758 0.84081633735516 0.25000000000000 137.327 > 37 40 Ba 0.92040816867758 0.84081633735516 0.25000000000000 137.327 > 37 41 Ba 0.42040816867758 0.34081633735516 0.58333333333333 137.327 > 37 42 Ba 0.92040816867758 0.34081633735516 0.58333333333333 137.327 > 37 43 Ba 0.42040816867758 0.84081633735516 0.58333333333333 137.327 > 37 44 Ba 0.92040816867758 0.84081633735516 0.58333333333333 137.327 > 37 45 Ba 0.42040816867758 0.34081633735516 0.91666666666667 137.327 > 37 46 Ba 0.92040816867758 0.34081633735516 0.91666666666667 137.327 > 37 47 Ba 0.42040816867758 0.84081633735516 0.91666666666667 137.327 > 37 48 Ba 0.92040816867758 0.84081633735516 0.91666666666667 137.327 > 37 49 Ba 0.07959183132242 0.42040816867758 0.08333333333333 137.327 > 49 50 Ba 0.57959183132242 0.42040816867758 0.08333333333333 137.327 > 49 51 Ba 0.07959183132242 0.92040816867758 0.08333333333333 137.327 > 49 52 Ba 0.57959183132242 0.92040816867758 0.08333333333333 137.327 > 49 53 Ba 0.07959183132242 0.42040816867758 0.41666666666667 137.327 > 49 54 Ba 0.57959183132242 0.42040816867758 0.41666666666667 137.327 > 49 55 Ba 0.07959183132242 0.92040816867758 0.41666666666667 137.327 > 49 56 Ba 0.57959183132242 0.92040816867758 0.41666666666667 137.327 > 49 57 Ba 0.07959183132242 0.42040816867758 0.75000000000000 137.327 > 49 58 Ba 0.57959183132242 0.42040816867758 0.75000000000000 137.327 > 49 59 Ba 0.07959183132242 0.92040816867758 0.75000000000000 137.327 > 49 60 Ba 0.57959183132242 0.92040816867758 0.75000000000000 137.327 > 49 61 Ba 0.34081633735516 0.42040816867758 0.08333333333333 137.327 > 61 62 Ba 0.84081633735516 0.42040816867758 0.08333333333333 137.327 > 61 63 Ba 0.34081633735516 0.92040816867758 0.08333333333333 137.327 > 61 64 Ba 0.84081633735516 0.92040816867758 0.08333333333333 137.327 > 61 65 Ba 0.34081633735516 0.42040816867758 0.41666666666667 137.327 > 61 66 Ba 0.84081633735516 0.42040816867758 0.41666666666667 137.327 > 61 67 Ba 0.34081633735516 0.92040816867758 0.41666666666667 137.327 > 61 68 Ba 0.84081633735516 0.92040816867758 0.41666666666667 137.327 > 61 69 Ba 0.34081633735516 0.42040816867758 0.75000000000000 137.327 > 61 70 Ba 0.84081633735516 0.42040816867758 0.75000000000000 137.327 > 61 71 Ba 0.34081633735516 0.92040816867758 0.75000000000000 137.327 > 61 72 Ba 0.84081633735516 0.92040816867758 0.75000000000000 137.327 > 61 73 Bi 0.16666666666667 0.33333333333333 0.25000000000000 208.980 > 73 74 Bi 0.66666666666667 0.33333333333333 0.25000000000000 208.980 > 73 75 Bi 0.16666666666667 0.83333333333333 0.25000000000000 208.980 > 73 76 Bi 0.66666666666667 0.83333333333333 0.25000000000000 208.980 > 73 77 Bi 0.16666666666667 0.33333333333333 0.58333333333333 208.980 > 73 78 Bi 0.66666666666667 0.33333333333333 0.58333333333333 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.58333333333333 208.980 > 73 80 Bi 0.66666666666667 0.83333333333333 0.58333333333333 208.980 > 73 81 Bi 0.16666666666667 0.33333333333333 0.91666666666667 208.980 > 73 82 Bi 0.66666666666667 0.33333333333333 0.91666666666667 208.980 > 73 83 Bi 0.16666666666667 0.83333333333333 0.91666666666667 208.980 > 73 84 Bi 0.66666666666667 0.83333333333333 0.91666666666667 208.980 > 73 85 Bi 0.33333333333333 0.16666666666667 0.08333333333333 208.980 > 85 86 Bi 0.83333333333333 0.16666666666667 0.08333333333333 208.980 > 85 87 Bi 0.33333333333333 0.66666666666667 0.08333333333333 208.980 > 85 88 Bi 0.83333333333333 0.66666666666667 0.08333333333333 208.980 > 85 89 Bi 0.33333333333333 0.16666666666667 0.41666666666667 208.980 > 85 90 Bi 0.83333333333333 0.16666666666667 0.41666666666667 208.980 > 85 91 Bi 0.33333333333333 0.66666666666667 0.41666666666667 208.980 > 85 92 Bi 0.83333333333333 0.66666666666667 0.41666666666667 208.980 > 85 93 Bi 0.33333333333333 0.16666666666667 0.75000000000000 208.980 > 85 94 Bi 0.83333333333333 0.16666666666667 0.75000000000000 208.980 > 85 95 Bi 0.33333333333333 0.66666666666667 0.75000000000000 208.980 > 85 96 Bi 0.83333333333333 0.66666666666667 0.75000000000000 208.980 > 85 97 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 97 98 N 0.50000000000000 0.00000000000000 0.00000000000000 14.007 > 97 99 N 0.00000000000000 0.50000000000000 0.00000000000000 14.007 > 97 100 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 97 101 N 0.00000000000000 0.00000000000000 0.33333333333333 14.007 > 97 102 N 0.50000000000000 0.00000000000000 0.33333333333333 14.007 > 97 103 N 0.00000000000000 0.50000000000000 0.33333333333333 14.007 > 97 104 N 0.50000000000000 0.50000000000000 0.33333333333333 14.007 > 97 105 N 0.00000000000000 0.00000000000000 0.66666666666667 14.007 > 97 106 N 0.50000000000000 0.00000000000000 0.66666666666667 14.007 > 97 107 N 0.00000000000000 0.50000000000000 0.66666666666667 14.007 > 97 108 N 0.50000000000000 0.50000000000000 0.66666666666667 14.007 > 97 109 N 0.00000000000000 0.00000000000000 0.16666666666667 14.007 > 109 110 N 0.50000000000000 0.00000000000000 0.16666666666667 14.007 > 109 111 N 0.00000000000000 0.50000000000000 0.16666666666667 14.007 > 109 112 N 0.50000000000000 0.50000000000000 0.16666666666667 14.007 > 109 113 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 109 114 N 0.50000000000000 0.00000000000000 0.50000000000000 14.007 > 109 115 N 0.00000000000000 0.50000000000000 0.50000000000000 14.007 > 109 116 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 109 117 N 0.00000000000000 0.00000000000000 0.83333333333333 14.007 > 109 118 N 0.50000000000000 0.00000000000000 0.83333333333333 14.007 > 109 119 N 0.00000000000000 0.50000000000000 0.83333333333333 14.007 > 109 120 N 0.50000000000000 0.50000000000000 0.83333333333333 14.007 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 21.3611584 -0.0000000 0.0000000 -0.0000000 21.3611584 0.0000000 0.0000000 0.0000000 16.3157610 -------------------------- Born effective charges -------------------------- 1 Ba 3.0686513 0.0000000 0.0000000 -0.0000000 3.7521498 0.0000000 0.0000000 0.0000000 3.2561875 2 Ba 3.5812752 0.2959635 0.0000000 0.2959635 3.2395259 0.0000000 0.0000000 0.0000000 3.2561875 3 Ba 3.5812752 -0.2959635 0.0000000 -0.2959635 3.2395259 0.0000000 0.0000000 0.0000000 3.2561875 4 Ba 3.0686513 0.0000000 0.0000000 -0.0000000 3.7521498 0.0000000 0.0000000 0.0000000 3.2561875 5 Ba 3.5812752 -0.2959635 0.0000000 -0.2959635 3.2395259 0.0000000 0.0000000 0.0000000 3.2561875 6 Ba 3.5812752 0.2959635 0.0000000 0.2959635 3.2395259 0.0000000 0.0000000 0.0000000 3.2561875 7 Bi -5.2598343 0.0000000 0.0000000 0.0000000 -5.2598343 0.0000000 0.0000000 0.0000000 -3.5144278 8 Bi -5.2598343 0.0000000 0.0000000 0.0000000 -5.2598343 0.0000000 0.0000000 0.0000000 -3.5144278 9 N -4.9713673 -0.0000000 0.0000000 0.0000000 -4.9713673 0.0000000 0.0000000 0.0000000 -6.2541347 10 N -4.9713673 -0.0000000 0.0000000 0.0000000 -4.9713673 0.0000000 0.0000000 0.0000000 -6.2541347 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:44:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:44:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.614249999668459 0.000000000000000 0.000000000000000 b -3.807124999834230 6.594133930478539 0.000000000000000 c 0.000000000000000 0.000000000000000 6.683847330000000 Atomic positions (fractional): 1 Ba 0.15918366264484 0.31836732528968 0.25000000000000 137.327 2 Ba 0.31836732528968 0.15918366264484 0.75000000000000 137.327 3 Ba 0.84081633735516 0.15918366264484 0.75000000000000 137.327 4 Ba 0.84081633735516 0.68163267471032 0.75000000000000 137.327 5 Ba 0.15918366264484 0.84081633735516 0.25000000000000 137.327 6 Ba 0.68163267471032 0.84081633735516 0.25000000000000 137.327 7 Bi 0.33333333333333 0.66666666666667 0.75000000000000 208.980 8 Bi 0.66666666666667 0.33333333333333 0.25000000000000 208.980 9 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 10 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.228499999336918 0.000000000000000 0.000000000000000 b -7.614249999668460 13.188267860957078 0.000000000000000 c 0.000000000000000 0.000000000000000 20.051541990000000 Atomic positions (fractional): 1 Ba 0.07959183132242 0.15918366264484 0.08333333333333 137.327 > 1 2 Ba 0.57959183132242 0.15918366264484 0.08333333333333 137.327 > 1 3 Ba 0.07959183132242 0.65918366264484 0.08333333333333 137.327 > 1 4 Ba 0.57959183132242 0.65918366264484 0.08333333333333 137.327 > 1 5 Ba 0.07959183132242 0.15918366264484 0.41666666666667 137.327 > 1 6 Ba 0.57959183132242 0.15918366264484 0.41666666666667 137.327 > 1 7 Ba 0.07959183132242 0.65918366264484 0.41666666666667 137.327 > 1 8 Ba 0.57959183132242 0.65918366264484 0.41666666666667 137.327 > 1 9 Ba 0.07959183132242 0.15918366264484 0.75000000000000 137.327 > 1 10 Ba 0.57959183132242 0.15918366264484 0.75000000000000 137.327 > 1 11 Ba 0.07959183132242 0.65918366264484 0.75000000000000 137.327 > 1 12 Ba 0.57959183132242 0.65918366264484 0.75000000000000 137.327 > 1 13 Ba 0.15918366264484 0.07959183132242 0.25000000000000 137.327 > 13 14 Ba 0.65918366264484 0.07959183132242 0.25000000000000 137.327 > 13 15 Ba 0.15918366264484 0.57959183132242 0.25000000000000 137.327 > 13 16 Ba 0.65918366264484 0.57959183132242 0.25000000000000 137.327 > 13 17 Ba 0.15918366264484 0.07959183132242 0.58333333333333 137.327 > 13 18 Ba 0.65918366264484 0.07959183132242 0.58333333333333 137.327 > 13 19 Ba 0.15918366264484 0.57959183132242 0.58333333333333 137.327 > 13 20 Ba 0.65918366264484 0.57959183132242 0.58333333333333 137.327 > 13 21 Ba 0.15918366264484 0.07959183132242 0.91666666666667 137.327 > 13 22 Ba 0.65918366264484 0.07959183132242 0.91666666666667 137.327 > 13 23 Ba 0.15918366264484 0.57959183132242 0.91666666666667 137.327 > 13 24 Ba 0.65918366264484 0.57959183132242 0.91666666666667 137.327 > 13 25 Ba 0.42040816867758 0.07959183132242 0.25000000000000 137.327 > 25 26 Ba 0.92040816867758 0.07959183132242 0.25000000000000 137.327 > 25 27 Ba 0.42040816867758 0.57959183132242 0.25000000000000 137.327 > 25 28 Ba 0.92040816867758 0.57959183132242 0.25000000000000 137.327 > 25 29 Ba 0.42040816867758 0.07959183132242 0.58333333333333 137.327 > 25 30 Ba 0.92040816867758 0.07959183132242 0.58333333333333 137.327 > 25 31 Ba 0.42040816867758 0.57959183132242 0.58333333333333 137.327 > 25 32 Ba 0.92040816867758 0.57959183132242 0.58333333333333 137.327 > 25 33 Ba 0.42040816867758 0.07959183132242 0.91666666666667 137.327 > 25 34 Ba 0.92040816867758 0.07959183132242 0.91666666666667 137.327 > 25 35 Ba 0.42040816867758 0.57959183132242 0.91666666666667 137.327 > 25 36 Ba 0.92040816867758 0.57959183132242 0.91666666666667 137.327 > 25 37 Ba 0.42040816867758 0.34081633735516 0.25000000000000 137.327 > 37 38 Ba 0.92040816867758 0.34081633735516 0.25000000000000 137.327 > 37 39 Ba 0.42040816867758 0.84081633735516 0.25000000000000 137.327 > 37 40 Ba 0.92040816867758 0.84081633735516 0.25000000000000 137.327 > 37 41 Ba 0.42040816867758 0.34081633735516 0.58333333333333 137.327 > 37 42 Ba 0.92040816867758 0.34081633735516 0.58333333333333 137.327 > 37 43 Ba 0.42040816867758 0.84081633735516 0.58333333333333 137.327 > 37 44 Ba 0.92040816867758 0.84081633735516 0.58333333333333 137.327 > 37 45 Ba 0.42040816867758 0.34081633735516 0.91666666666667 137.327 > 37 46 Ba 0.92040816867758 0.34081633735516 0.91666666666667 137.327 > 37 47 Ba 0.42040816867758 0.84081633735516 0.91666666666667 137.327 > 37 48 Ba 0.92040816867758 0.84081633735516 0.91666666666667 137.327 > 37 49 Ba 0.07959183132242 0.42040816867758 0.08333333333333 137.327 > 49 50 Ba 0.57959183132242 0.42040816867758 0.08333333333333 137.327 > 49 51 Ba 0.07959183132242 0.92040816867758 0.08333333333333 137.327 > 49 52 Ba 0.57959183132242 0.92040816867758 0.08333333333333 137.327 > 49 53 Ba 0.07959183132242 0.42040816867758 0.41666666666667 137.327 > 49 54 Ba 0.57959183132242 0.42040816867758 0.41666666666667 137.327 > 49 55 Ba 0.07959183132242 0.92040816867758 0.41666666666667 137.327 > 49 56 Ba 0.57959183132242 0.92040816867758 0.41666666666667 137.327 > 49 57 Ba 0.07959183132242 0.42040816867758 0.75000000000000 137.327 > 49 58 Ba 0.57959183132242 0.42040816867758 0.75000000000000 137.327 > 49 59 Ba 0.07959183132242 0.92040816867758 0.75000000000000 137.327 > 49 60 Ba 0.57959183132242 0.92040816867758 0.75000000000000 137.327 > 49 61 Ba 0.34081633735516 0.42040816867758 0.08333333333333 137.327 > 61 62 Ba 0.84081633735516 0.42040816867758 0.08333333333333 137.327 > 61 63 Ba 0.34081633735516 0.92040816867758 0.08333333333333 137.327 > 61 64 Ba 0.84081633735516 0.92040816867758 0.08333333333333 137.327 > 61 65 Ba 0.34081633735516 0.42040816867758 0.41666666666667 137.327 > 61 66 Ba 0.84081633735516 0.42040816867758 0.41666666666667 137.327 > 61 67 Ba 0.34081633735516 0.92040816867758 0.41666666666667 137.327 > 61 68 Ba 0.84081633735516 0.92040816867758 0.41666666666667 137.327 > 61 69 Ba 0.34081633735516 0.42040816867758 0.75000000000000 137.327 > 61 70 Ba 0.84081633735516 0.42040816867758 0.75000000000000 137.327 > 61 71 Ba 0.34081633735516 0.92040816867758 0.75000000000000 137.327 > 61 72 Ba 0.84081633735516 0.92040816867758 0.75000000000000 137.327 > 61 73 Bi 0.16666666666667 0.33333333333333 0.25000000000000 208.980 > 73 74 Bi 0.66666666666667 0.33333333333333 0.25000000000000 208.980 > 73 75 Bi 0.16666666666667 0.83333333333333 0.25000000000000 208.980 > 73 76 Bi 0.66666666666667 0.83333333333333 0.25000000000000 208.980 > 73 77 Bi 0.16666666666667 0.33333333333333 0.58333333333333 208.980 > 73 78 Bi 0.66666666666667 0.33333333333333 0.58333333333333 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.58333333333333 208.980 > 73 80 Bi 0.66666666666667 0.83333333333333 0.58333333333333 208.980 > 73 81 Bi 0.16666666666667 0.33333333333333 0.91666666666667 208.980 > 73 82 Bi 0.66666666666667 0.33333333333333 0.91666666666667 208.980 > 73 83 Bi 0.16666666666667 0.83333333333333 0.91666666666667 208.980 > 73 84 Bi 0.66666666666667 0.83333333333333 0.91666666666667 208.980 > 73 85 Bi 0.33333333333333 0.16666666666667 0.08333333333333 208.980 > 85 86 Bi 0.83333333333333 0.16666666666667 0.08333333333333 208.980 > 85 87 Bi 0.33333333333333 0.66666666666667 0.08333333333333 208.980 > 85 88 Bi 0.83333333333333 0.66666666666667 0.08333333333333 208.980 > 85 89 Bi 0.33333333333333 0.16666666666667 0.41666666666667 208.980 > 85 90 Bi 0.83333333333333 0.16666666666667 0.41666666666667 208.980 > 85 91 Bi 0.33333333333333 0.66666666666667 0.41666666666667 208.980 > 85 92 Bi 0.83333333333333 0.66666666666667 0.41666666666667 208.980 > 85 93 Bi 0.33333333333333 0.16666666666667 0.75000000000000 208.980 > 85 94 Bi 0.83333333333333 0.16666666666667 0.75000000000000 208.980 > 85 95 Bi 0.33333333333333 0.66666666666667 0.75000000000000 208.980 > 85 96 Bi 0.83333333333333 0.66666666666667 0.75000000000000 208.980 > 85 97 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 97 98 N 0.50000000000000 0.00000000000000 0.00000000000000 14.007 > 97 99 N 0.00000000000000 0.50000000000000 0.00000000000000 14.007 > 97 100 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 97 101 N 0.00000000000000 0.00000000000000 0.33333333333333 14.007 > 97 102 N 0.50000000000000 0.00000000000000 0.33333333333333 14.007 > 97 103 N 0.00000000000000 0.50000000000000 0.33333333333333 14.007 > 97 104 N 0.50000000000000 0.50000000000000 0.33333333333333 14.007 > 97 105 N 0.00000000000000 0.00000000000000 0.66666666666667 14.007 > 97 106 N 0.50000000000000 0.00000000000000 0.66666666666667 14.007 > 97 107 N 0.00000000000000 0.50000000000000 0.66666666666667 14.007 > 97 108 N 0.50000000000000 0.50000000000000 0.66666666666667 14.007 > 97 109 N 0.00000000000000 0.00000000000000 0.16666666666667 14.007 > 109 110 N 0.50000000000000 0.00000000000000 0.16666666666667 14.007 > 109 111 N 0.00000000000000 0.50000000000000 0.16666666666667 14.007 > 109 112 N 0.50000000000000 0.50000000000000 0.16666666666667 14.007 > 109 113 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 109 114 N 0.50000000000000 0.00000000000000 0.50000000000000 14.007 > 109 115 N 0.00000000000000 0.50000000000000 0.50000000000000 14.007 > 109 116 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 109 117 N 0.00000000000000 0.00000000000000 0.83333333333333 14.007 > 109 118 N 0.50000000000000 0.00000000000000 0.83333333333333 14.007 > 109 119 N 0.00000000000000 0.50000000000000 0.83333333333333 14.007 > 109 120 N 0.50000000000000 0.50000000000000 0.83333333333333 14.007 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 21.3611584 -0.0000000 0.0000000 -0.0000000 21.3611584 0.0000000 0.0000000 0.0000000 16.3157610 -------------------------- Born effective charges -------------------------- 1 Ba 3.0686513 0.0000000 0.0000000 -0.0000000 3.7521498 0.0000000 0.0000000 0.0000000 3.2561875 2 Ba 3.5812752 0.2959635 0.0000000 0.2959635 3.2395259 0.0000000 0.0000000 0.0000000 3.2561875 3 Ba 3.5812752 -0.2959635 0.0000000 -0.2959635 3.2395259 0.0000000 0.0000000 0.0000000 3.2561875 4 Ba 3.0686513 0.0000000 0.0000000 -0.0000000 3.7521498 0.0000000 0.0000000 0.0000000 3.2561875 5 Ba 3.5812752 -0.2959635 0.0000000 -0.2959635 3.2395259 0.0000000 0.0000000 0.0000000 3.2561875 6 Ba 3.5812752 0.2959635 0.0000000 0.2959635 3.2395259 0.0000000 0.0000000 0.0000000 3.2561875 7 Bi -5.2598343 0.0000000 0.0000000 0.0000000 -5.2598343 0.0000000 0.0000000 0.0000000 -3.5144278 8 Bi -5.2598343 0.0000000 0.0000000 0.0000000 -5.2598343 0.0000000 0.0000000 0.0000000 -3.5144278 9 N -4.9713673 -0.0000000 0.0000000 0.0000000 -4.9713673 0.0000000 0.0000000 0.0000000 -6.2541347 10 N -4.9713673 -0.0000000 0.0000000 0.0000000 -4.9713673 0.0000000 0.0000000 0.0000000 -6.2541347 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.60, Number of G-points: 277, Lambda: 0.28 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= 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 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 40 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 0.893 ( 0.000 0.000 0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.430 ( 0.000 0.000 0.000) 0.000 1.430 ( 0.000 0.000 0.000) 0.000 1.518 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.624 ( 0.000 0.000 0.000) 0.000 1.624 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.747 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 4.552 ( 0.000 0.000 0.000) 0.000 6.225 ( 0.000 0.000 0.000) 0.000 6.817 ( 0.000 0.000 0.000) 0.000 6.817 ( 0.000 0.000 0.000) 0.000 9.656 ( 0.000 0.000 0.000) 0.000 9.656 ( 0.000 0.000 0.000) 0.000 13.194 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.131 ( 5.041 2.910 0.000) 5.821 0.314 ( 13.896 8.023 0.000) 16.046 0.563 ( 25.020 14.446 0.000) 28.891 0.936 ( 3.546 2.047 0.000) 4.095 1.253 ( -1.188 -0.686 0.000) 1.372 1.396 ( -0.599 -0.346 0.000) 0.692 1.445 ( 1.449 0.837 0.000) 1.673 1.485 ( 4.577 2.643 0.000) 5.285 1.521 ( -0.335 -0.194 0.000) 0.387 1.553 ( 2.120 1.224 0.000) 2.448 1.566 ( 3.217 1.857 0.000) 3.715 1.646 ( 2.783 1.607 0.000) 3.213 2.150 ( 0.274 0.158 0.000) 0.317 2.177 ( 2.640 1.524 0.000) 3.048 2.264 ( -0.061 -0.035 0.000) 0.071 2.536 ( 0.513 0.296 0.000) 0.592 2.553 ( 2.034 1.174 0.000) 2.348 2.841 ( -1.854 -1.070 0.000) 2.141 2.903 ( -0.084 -0.049 0.000) 0.097 2.996 ( -2.251 -1.300 0.000) 2.599 3.044 ( 2.022 1.167 0.000) 2.335 3.739 ( -1.442 -0.833 0.000) 1.665 3.741 ( -0.542 -0.313 0.000) 0.626 4.528 ( -2.173 -1.255 0.000) 2.510 6.262 ( 3.188 1.840 0.000) 3.681 6.816 ( -0.077 -0.045 0.000) 0.089 6.832 ( 1.255 0.724 0.000) 1.449 9.634 ( -1.911 -1.103 0.000) 2.206 10.833 ( 1.045 0.604 0.000) 1.207 13.165 ( -2.481 -1.433 0.000) 2.865 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.210 ( 2.155 1.244 0.000) 2.488 0.600 ( 12.026 6.943 0.000) 13.887 1.021 ( 3.466 2.001 0.000) 4.002 1.081 ( 21.997 12.700 0.000) 25.400 1.240 ( 0.162 0.094 0.000) 0.187 1.378 ( -1.031 -0.595 0.000) 1.191 1.489 ( 2.296 1.325 0.000) 2.651 1.512 ( -0.456 -0.263 0.000) 0.526 1.576 ( 0.332 0.192 0.000) 0.384 1.602 ( 5.435 3.138 0.000) 6.276 1.641 ( 3.205 1.850 0.000) 3.700 1.763 ( 7.210 4.163 0.000) 8.326 2.159 ( 0.580 0.335 0.000) 0.670 2.218 ( -1.924 -1.111 0.000) 2.221 2.280 ( 3.972 2.293 0.000) 4.587 2.550 ( 0.708 0.409 0.000) 0.818 2.610 ( 2.882 1.664 0.000) 3.328 2.784 ( -3.241 -1.871 0.000) 3.743 2.902 ( -0.100 -0.058 0.000) 0.115 2.928 ( -3.734 -2.156 0.000) 4.312 3.113 ( 4.488 2.591 0.000) 5.182 3.688 ( -3.350 -1.934 0.000) 3.868 3.725 ( -0.796 -0.460 0.000) 0.920 4.466 ( -3.171 -1.831 0.000) 3.661 6.350 ( 4.418 2.551 0.000) 5.101 6.814 ( -0.082 -0.047 0.000) 0.095 6.867 ( 1.766 1.020 0.000) 2.040 9.581 ( -2.682 -1.548 0.000) 3.097 10.862 ( 1.439 0.831 0.000) 1.661 13.096 ( -3.495 -2.018 0.000) 4.035 ======================= Grid point 3 (4/40) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( 0.301 0.174 0.000) 0.348 0.833 ( 9.160 5.289 0.000) 10.577 1.059 ( -0.365 -0.211 0.000) 0.422 1.256 ( 1.058 0.611 0.000) 1.221 1.354 ( -1.090 -0.629 0.000) 1.259 1.503 ( -0.310 -0.179 0.000) 0.358 1.510 ( 16.469 9.509 0.000) 19.017 1.536 ( 1.811 1.046 0.000) 2.091 1.579 ( -0.002 -0.001 0.000) 0.003 1.697 ( 1.814 1.047 0.000) 2.094 1.705 ( 4.169 2.407 0.000) 4.814 1.926 ( 6.866 3.964 0.000) 7.928 2.109 ( -7.531 -4.348 0.000) 8.696 2.170 ( 0.149 0.086 0.000) 0.172 2.390 ( 4.810 2.777 0.000) 5.554 2.564 ( 0.489 0.283 0.000) 0.565 2.667 ( 2.043 1.179 0.000) 2.359 2.711 ( -2.995 -1.729 0.000) 3.458 2.846 ( -3.295 -1.902 0.000) 3.805 2.891 ( -0.912 -0.527 0.000) 1.053 3.241 ( 6.867 3.964 0.000) 7.929 3.590 ( -5.515 -3.184 0.000) 6.368 3.709 ( -0.589 -0.340 0.000) 0.680 4.403 ( -2.270 -1.311 0.000) 2.621 6.436 ( 3.027 1.748 0.000) 3.495 6.813 ( -0.006 -0.004 0.000) 0.007 6.901 ( 1.243 0.718 0.000) 1.436 9.529 ( -1.881 -1.086 0.000) 2.172 10.890 ( 0.990 0.571 0.000) 1.143 13.027 ( -2.461 -1.421 0.000) 2.842 ======================= Grid point 4 (5/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.235 ( 0.000 0.000 0.000) 0.000 0.980 ( -0.000 -0.000 0.000) 0.000 1.010 ( 0.000 0.000 0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.690 ( 0.000 0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.928 ( -0.000 -0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.000 2.569 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.691 ( 0.000 0.000 0.000) 0.000 2.806 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 3.360 ( 0.000 0.000 0.000) 0.000 3.488 ( -0.000 -0.000 0.000) 0.000 3.702 ( 0.000 0.000 0.000) 0.000 4.377 ( 0.000 0.000 0.000) 0.000 6.471 ( 0.000 0.000 0.000) 0.000 6.814 ( 0.000 0.000 0.000) 0.000 6.916 ( 0.000 0.000 0.000) 0.000 9.507 ( 0.000 0.000 0.000) 0.000 10.901 ( 0.000 0.000 0.000) 0.000 12.999 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/40) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.194 ( 1.658 2.872 0.000) 3.317 0.547 ( 8.074 13.985 0.000) 16.149 0.935 ( 12.608 21.838 0.000) 25.216 1.003 ( 2.601 4.505 0.000) 5.202 1.240 ( -0.166 -0.287 0.000) 0.331 1.383 ( -0.591 -1.023 0.000) 1.182 1.482 ( 1.600 2.772 0.000) 3.200 1.520 ( 0.048 0.083 0.000) 0.096 1.558 ( 2.717 4.705 0.000) 5.433 1.616 ( 1.695 2.936 0.000) 3.390 1.633 ( 2.907 5.036 0.000) 5.815 1.670 ( 1.430 2.476 0.000) 2.859 2.140 ( -0.137 -0.238 0.000) 0.275 2.247 ( 2.719 4.710 0.000) 5.438 2.250 ( -1.006 -1.742 0.000) 2.011 2.550 ( 0.610 1.056 0.000) 1.220 2.590 ( 1.473 2.551 0.000) 2.945 2.802 ( -1.698 -2.941 0.000) 3.396 2.904 ( 0.016 0.028 0.000) 0.032 2.979 ( -0.768 -1.331 0.000) 1.537 3.064 ( 1.260 2.182 0.000) 2.520 3.703 ( -1.788 -3.096 0.000) 3.576 3.730 ( -0.448 -0.775 0.000) 0.895 4.484 ( -1.826 -3.163 0.000) 3.653 6.325 ( 2.544 4.407 0.000) 5.088 6.817 ( 0.052 0.090 0.000) 0.104 6.854 ( 0.889 1.541 0.000) 1.779 9.622 ( -0.043 -0.075 0.000) 0.086 10.832 ( -0.426 -0.737 0.000) 0.851 13.116 ( -1.990 -3.446 0.000) 3.980 ======================= Grid point 11 (7/40) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( 0.563 0.446 0.000) 0.718 0.797 ( 6.664 12.134 0.000) 13.843 1.080 ( 0.841 4.397 0.000) 4.477 1.248 ( 0.728 0.785 0.000) 1.071 1.335 ( 15.113 12.796 0.000) 19.803 1.359 ( -0.849 -1.291 0.000) 1.545 1.522 ( -0.645 1.320 0.000) 1.469 1.538 ( 1.207 3.625 0.000) 3.820 1.630 ( -0.605 4.358 0.000) 4.400 1.666 ( 2.129 0.580 0.000) 2.207 1.672 ( 0.488 4.229 0.000) 4.257 1.802 ( 9.491 0.066 0.000) 9.491 2.138 ( -0.346 -1.991 0.000) 2.021 2.187 ( -2.988 -2.247 0.000) 3.738 2.343 ( 3.607 3.322 0.000) 4.904 2.571 ( 0.226 1.706 0.000) 1.721 2.642 ( 2.154 1.499 0.000) 2.624 2.740 ( -2.318 -2.322 0.000) 3.281 2.874 ( -2.539 -2.422 0.000) 3.509 2.962 ( -3.133 5.080 0.000) 5.969 3.146 ( 6.811 1.083 0.000) 6.896 3.619 ( -3.528 -5.307 0.000) 6.372 3.714 ( -0.548 -0.669 0.000) 0.864 4.419 ( -2.145 -2.934 0.000) 3.634 6.412 ( 2.888 3.655 0.000) 4.659 6.819 ( -0.135 0.600 0.000) 0.615 6.884 ( 1.280 0.696 0.000) 1.457 9.630 ( -3.083 6.960 0.000) 7.612 10.809 ( 2.078 -6.581 0.000) 6.901 13.048 ( -2.323 -2.835 0.000) 3.665 ======================= Grid point 12 (8/40) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( 0.137 -0.385 0.000) 0.408 0.982 ( 3.850 7.745 0.000) 8.649 1.093 ( -5.099 5.378 0.000) 7.411 1.270 ( 0.652 0.867 0.000) 1.085 1.335 ( -0.421 -1.223 0.000) 1.293 1.523 ( -1.241 2.209 0.000) 2.534 1.571 ( 0.932 2.054 0.000) 2.255 1.610 ( 0.659 4.347 0.000) 4.396 1.673 ( 3.642 5.189 0.000) 6.340 1.694 ( 1.683 -1.417 0.000) 2.200 1.739 ( 6.445 0.621 0.000) 6.475 1.915 ( 3.837 -4.662 0.000) 6.038 2.036 ( -4.739 -2.579 0.000) 5.395 2.175 ( -0.117 1.021 0.000) 1.028 2.405 ( 2.822 -2.030 0.000) 3.476 2.585 ( -0.602 1.882 0.000) 1.976 2.679 ( 1.267 0.024 0.000) 1.268 2.702 ( -1.429 1.230 0.000) 1.885 2.809 ( -1.860 -1.708 0.000) 2.525 2.957 ( -4.356 6.849 0.000) 8.117 3.292 ( 8.330 1.591 0.000) 8.481 3.491 ( -4.238 -7.219 0.000) 8.371 3.702 ( -0.202 -0.344 0.000) 0.399 4.371 ( -0.554 -1.854 0.000) 1.935 6.473 ( 0.911 1.932 0.000) 2.136 6.823 ( -0.432 0.989 0.000) 1.080 6.905 ( 0.929 -0.453 0.000) 1.034 9.645 ( -7.006 13.271 0.000) 15.007 10.785 ( 5.796 -11.678 0.000) 13.037 12.999 ( -0.826 -1.400 0.000) 1.625 ======================= Grid point 19 (9/40) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.227 ( -0.181 -0.314 0.000) 0.362 0.989 ( 3.909 6.771 0.000) 7.818 1.194 ( 4.272 7.399 0.000) 8.544 1.268 ( 0.747 1.293 0.000) 1.494 1.333 ( -0.837 -1.450 0.000) 1.674 1.524 ( 3.076 5.328 0.000) 6.152 1.554 ( 1.063 1.842 0.000) 2.127 1.616 ( 2.968 5.140 0.000) 5.935 1.662 ( -0.458 -0.794 0.000) 0.916 1.691 ( 1.317 2.282 0.000) 2.635 1.750 ( 0.355 0.615 0.000) 0.710 1.800 ( 1.411 2.443 0.000) 2.821 2.065 ( -3.028 -5.246 0.000) 6.057 2.181 ( 1.076 1.863 0.000) 2.151 2.365 ( -0.811 -1.404 0.000) 1.621 2.607 ( 1.031 1.786 0.000) 2.062 2.662 ( 0.359 0.621 0.000) 0.718 2.720 ( 0.352 0.610 0.000) 0.705 2.821 ( -1.657 -2.870 0.000) 3.314 3.084 ( 3.357 5.815 0.000) 6.714 3.173 ( 1.933 3.348 0.000) 3.866 3.490 ( -4.727 -8.187 0.000) 9.453 3.702 ( -0.282 -0.488 0.000) 0.564 4.366 ( -1.327 -2.299 0.000) 2.654 6.475 ( 1.508 2.612 0.000) 3.016 6.836 ( 0.576 0.997 0.000) 1.151 6.890 ( -0.075 -0.129 0.000) 0.149 9.824 ( 7.042 12.198 0.000) 14.085 10.629 ( -6.586 -11.407 0.000) 13.172 12.999 ( -1.149 -1.990 0.000) 2.298 ======================= Grid point 20 (10/40) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.223 ( 0.178 -0.309 0.000) 0.357 1.049 ( -0.629 1.090 0.000) 1.258 1.287 ( -0.480 0.832 0.000) 0.960 1.291 ( -6.965 12.063 0.000) 13.929 1.313 ( 0.573 -0.993 0.000) 1.147 1.543 ( 3.920 -6.789 0.000) 7.839 1.577 ( -1.767 3.060 0.000) 3.533 1.650 ( 1.628 -2.819 0.000) 3.256 1.709 ( -2.651 4.592 0.000) 5.303 1.719 ( 0.070 -0.121 0.000) 0.140 1.721 ( -0.498 0.862 0.000) 0.996 1.842 ( 1.850 -3.205 0.000) 3.700 1.997 ( 0.626 -1.085 0.000) 1.253 2.219 ( -1.897 3.285 0.000) 3.793 2.328 ( 2.731 -4.730 0.000) 5.462 2.626 ( -1.213 2.102 0.000) 2.427 2.667 ( 0.697 -1.208 0.000) 1.395 2.741 ( -1.141 1.976 0.000) 2.282 2.783 ( 0.615 -1.065 0.000) 1.230 3.123 ( -5.745 9.950 0.000) 11.490 3.300 ( 1.668 -2.889 0.000) 3.335 3.334 ( 3.805 -6.590 0.000) 7.610 3.697 ( 0.083 -0.144 0.000) 0.166 4.343 ( 0.524 -0.907 0.000) 1.048 6.501 ( -0.494 0.856 0.000) 0.989 6.848 ( -0.887 1.536 0.000) 1.774 6.886 ( 0.790 -1.369 0.000) 1.580 9.985 ( -11.489 19.899 0.000) 22.977 10.476 ( 10.827 -18.753 0.000) 21.654 12.979 ( 0.331 -0.574 0.000) 0.662 ======================= Grid point 73 (11/40) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.174 ( -0.000 0.000 9.271) 9.271 0.174 ( 0.000 -0.000 9.271) 9.271 0.704 ( -0.000 -0.000 28.138) 28.138 0.947 ( 0.000 -0.000 4.786) 4.786 1.386 ( 0.000 -0.000 -1.437) 1.437 1.398 ( 0.000 0.000 -3.124) 3.124 1.398 ( 0.000 0.000 -3.124) 3.124 1.502 ( -0.000 -0.000 -1.466) 1.466 1.560 ( 0.000 0.000 3.214) 3.214 1.560 ( 0.000 0.000 3.214) 3.214 1.650 ( 0.000 0.000 2.257) 2.257 1.650 ( 0.000 0.000 2.257) 2.257 1.818 ( 0.000 -0.000 7.864) 7.864 2.059 ( 0.000 0.000 -7.376) 7.376 2.059 ( 0.000 -0.000 -7.376) 7.376 2.451 ( 0.000 -0.000 -6.864) 6.864 2.451 ( 0.000 -0.000 -6.864) 6.864 2.899 ( 0.000 0.000 3.301) 3.301 2.899 ( 0.000 0.000 3.301) 3.301 3.063 ( 0.000 0.000 3.106) 3.106 3.063 ( 0.000 0.000 3.106) 3.106 3.489 ( 0.000 -0.000 -13.434) 13.434 3.952 ( 0.000 0.000 7.943) 7.943 4.501 ( 0.000 0.000 -4.487) 4.487 7.006 ( -0.000 -0.000 17.537) 17.537 7.006 ( -0.000 -0.000 17.537) 17.537 9.620 ( 0.000 0.000 -4.131) 4.131 9.620 ( 0.000 -0.000 -4.131) 4.131 9.718 ( -0.000 0.000 32.837) 32.837 13.007 ( 0.000 -0.000 -16.502) 16.502 ======================= Grid point 74 (12/40) ======================= q-point: ( 0.12 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( 11.414 6.590 3.530) 13.644 0.549 ( 20.685 11.942 1.165) 23.913 0.724 ( 2.414 1.394 27.142) 27.285 0.982 ( 2.869 1.657 4.223) 5.367 1.381 ( -0.419 -0.242 -1.286) 1.374 1.417 ( 1.635 0.944 -2.784) 3.364 1.448 ( -6.943 -4.008 11.207) 13.779 1.457 ( 4.348 2.511 -2.120) 5.450 1.536 ( 2.324 1.342 -1.567) 3.108 1.565 ( 0.509 0.294 3.690) 3.736 1.602 ( 3.342 1.929 3.062) 4.926 1.665 ( 1.910 1.103 1.811) 2.854 2.037 ( 7.559 4.364 -5.763) 10.459 2.065 ( 0.493 0.285 -7.138) 7.161 2.096 ( 3.642 2.103 -7.611) 8.696 2.456 ( 0.482 0.278 -6.846) 6.868 2.481 ( 2.726 1.574 -6.349) 7.086 2.879 ( -1.865 -1.076 3.258) 3.905 2.925 ( 1.506 0.870 3.060) 3.520 3.037 ( -2.247 -1.297 3.105) 4.046 3.082 ( 1.810 1.045 3.222) 3.841 3.479 ( -0.813 -0.469 -13.520) 13.553 3.933 ( -1.783 -1.030 7.488) 7.766 4.464 ( -2.975 -1.718 -4.448) 5.620 7.013 ( 0.595 0.343 17.988) 18.001 7.019 ( 1.122 0.648 17.332) 17.380 8.054 ( -48.674 -28.102 92.801) 108.494 9.592 ( -2.436 -1.406 -4.615) 5.405 10.494 ( 11.732 6.773 -19.734) 23.936 12.984 ( -1.955 -1.129 -16.058) 16.216 ======================= Grid point 75 (13/40) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 10.939 6.315 0.273) 12.634 0.739 ( 2.018 1.165 26.993) 27.094 1.007 ( 16.567 9.565 -2.749) 19.326 1.050 ( 2.708 1.564 3.119) 4.417 1.352 ( -1.285 -0.742 7.001) 7.157 1.371 ( -0.633 -0.366 0.193) 0.756 1.462 ( 2.248 1.298 -2.229) 3.422 1.570 ( 0.847 0.489 -0.420) 1.064 1.577 ( 0.398 0.230 4.638) 4.661 1.582 ( 5.752 3.321 -1.543) 6.819 1.689 ( 4.476 2.584 3.333) 6.150 1.758 ( 6.366 3.675 -0.298) 7.357 2.080 ( 0.795 0.459 -6.610) 6.673 2.134 ( 2.813 1.624 -5.184) 6.118 2.179 ( 2.793 1.613 -6.858) 7.579 2.470 ( 0.752 0.434 -6.708) 6.764 2.566 ( 4.870 2.812 -4.354) 7.112 2.821 ( -3.234 -1.867 3.167) 4.896 2.947 ( 0.455 0.263 3.830) 3.865 2.970 ( -3.689 -2.130 3.125) 5.282 3.141 ( 3.471 2.004 2.638) 4.799 3.457 ( -1.123 -0.648 -13.220) 13.283 3.874 ( -3.564 -2.058 6.207) 7.447 4.386 ( -3.914 -2.260 -5.287) 6.955 7.030 ( 0.825 0.476 19.077) 19.101 7.051 ( 1.583 0.914 16.844) 16.943 7.488 ( -10.694 -6.174 83.503) 84.411 9.524 ( -3.434 -1.983 -5.795) 7.022 10.586 ( 0.191 0.110 -22.670) 22.671 12.930 ( -2.710 -1.565 -14.923) 15.248 ======================= Grid point 76 (14/40) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 1.158 0.669 30.448) 30.477 0.809 ( 8.164 4.714 -1.768) 9.591 1.079 ( -0.294 -0.170 2.756) 2.777 1.212 ( 2.288 1.321 -3.467) 4.359 1.357 ( -0.487 -0.281 0.239) 0.611 1.431 ( 7.059 4.076 -2.838) 8.631 1.508 ( 1.839 1.062 -1.216) 2.447 1.567 ( -0.661 -0.382 0.462) 0.892 1.597 ( 0.865 0.499 4.316) 4.430 1.685 ( 3.396 1.961 -0.077) 3.923 1.799 ( 5.616 3.242 3.040) 7.162 1.911 ( 6.767 3.907 -1.570) 7.970 2.091 ( -0.108 -0.062 -6.280) 6.281 2.137 ( -2.533 -1.463 4.006) 4.961 2.241 ( 2.645 1.527 -11.372) 11.775 2.487 ( 0.763 0.441 -6.318) 6.380 2.682 ( 5.304 3.062 -0.654) 6.160 2.748 ( -3.082 -1.779 3.088) 4.711 2.890 ( -3.155 -1.822 3.218) 4.861 2.938 ( -1.422 -0.821 3.701) 4.049 3.229 ( 4.293 2.479 -0.875) 5.034 3.434 ( -0.953 -0.550 -10.116) 10.176 3.786 ( -4.033 -2.329 4.318) 6.351 4.308 ( -2.836 -1.637 -6.419) 7.206 7.046 ( 0.571 0.329 20.189) 20.200 7.082 ( 1.117 0.645 16.366) 16.417 7.382 ( -1.330 -0.768 74.958) 74.973 9.456 ( -2.419 -1.397 -6.991) 7.528 10.569 ( -1.095 -0.632 -28.062) 28.091 12.878 ( -1.877 -1.084 -13.698) 13.869 ======================= Grid point 77 (15/40) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 0.000 0.000 32.060) 32.060 0.918 ( 0.000 0.000 -4.000) 4.000 1.058 ( 0.000 0.000 4.233) 4.233 1.227 ( 0.000 0.000 -3.893) 3.893 1.351 ( 0.000 0.000 0.999) 0.999 1.518 ( 0.000 0.000 -7.415) 7.415 1.535 ( 0.000 0.000 0.605) 0.605 1.553 ( 0.000 0.000 -1.003) 1.003 1.607 ( 0.000 0.000 4.339) 4.339 1.723 ( 0.000 0.000 0.581) 0.581 1.892 ( 0.000 0.000 -2.576) 2.576 2.010 ( 0.000 0.000 -0.615) 0.615 2.073 ( 0.000 0.000 -7.602) 7.602 2.079 ( 0.000 0.000 12.845) 12.845 2.272 ( 0.000 0.000 -12.852) 12.852 2.498 ( 0.000 0.000 -6.028) 6.028 2.709 ( 0.000 0.000 3.070) 3.070 2.758 ( 0.000 0.000 2.403) 2.403 2.852 ( 0.000 0.000 3.305) 3.305 2.906 ( 0.000 0.000 2.277) 2.277 3.291 ( 0.000 0.000 -6.118) 6.118 3.419 ( 0.000 0.000 -4.459) 4.459 3.733 ( 0.000 0.000 2.846) 2.846 4.275 ( 0.000 0.000 -6.974) 6.974 7.052 ( 0.000 0.000 20.660) 20.660 7.095 ( 0.000 0.000 16.171) 16.171 7.374 ( 0.000 0.000 72.651) 72.651 9.428 ( 0.000 0.000 -7.491) 7.491 10.555 ( 0.000 0.000 -30.610) 30.610 12.856 ( 0.000 0.000 -13.165) 13.165 ======================= Grid point 83 (16/40) ======================= q-point: ( 0.12 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 7.301 12.645 0.738) 14.620 0.725 ( 1.545 2.676 24.848) 25.039 0.895 ( 9.979 17.285 0.355) 19.962 1.035 ( 2.031 3.519 3.338) 5.258 1.361 ( -1.869 -3.237 9.017) 9.761 1.372 ( -0.401 -0.695 -0.980) 1.266 1.457 ( 1.724 2.985 -2.318) 4.154 1.533 ( 2.482 4.298 -1.014) 5.066 1.585 ( 1.265 2.191 3.914) 4.660 1.608 ( 2.675 4.634 -1.996) 5.711 1.659 ( 2.166 3.751 3.191) 5.380 1.686 ( 1.179 2.042 1.603) 2.851 2.054 ( 0.174 0.302 -6.528) 6.537 2.144 ( 2.088 3.617 -8.581) 9.544 2.150 ( 1.931 3.345 -4.632) 6.030 2.470 ( 0.614 1.063 -6.808) 6.918 2.535 ( 2.415 4.183 -5.056) 6.992 2.838 ( -1.755 -3.039 3.130) 4.702 2.945 ( 0.600 1.039 3.716) 3.905 3.006 ( -1.177 -2.039 2.496) 3.431 3.109 ( 1.175 2.035 3.554) 4.261 3.462 ( -0.737 -1.276 -13.424) 13.504 3.893 ( -1.821 -3.155 6.663) 7.594 4.408 ( -2.279 -3.948 -4.993) 6.761 7.026 ( 0.525 0.909 18.666) 18.695 7.040 ( 0.842 1.458 17.076) 17.159 7.565 ( -9.680 -16.766 86.912) 89.042 9.563 ( -0.799 -1.385 -5.937) 6.149 10.566 ( -0.070 -0.122 -20.946) 20.946 12.946 ( -1.549 -2.684 -15.266) 15.578 ======================= Grid point 84 (17/40) ======================= q-point: ( 0.25 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 1.254 1.556 28.008) 28.079 0.780 ( 6.092 11.303 0.027) 12.840 1.092 ( 0.515 2.743 2.202) 3.555 1.169 ( 6.440 5.673 -4.482) 9.682 1.356 ( 0.272 -0.213 -0.393) 0.523 1.360 ( 2.965 1.438 2.410) 4.082 1.516 ( 1.055 4.226 -1.565) 4.629 1.593 ( 1.534 1.790 4.399) 4.991 1.633 ( -2.440 5.040 0.617) 5.634 1.661 ( 1.085 4.496 -0.627) 4.667 1.738 ( 4.384 2.559 3.611) 6.229 1.795 ( 9.019 0.236 -0.103) 9.022 2.067 ( 1.379 -0.561 -6.122) 6.300 2.162 ( -1.724 -0.851 -0.315) 1.948 2.211 ( 2.304 1.740 -10.231) 10.630 2.491 ( 0.331 1.600 -6.561) 6.761 2.631 ( 3.981 3.536 -2.301) 5.800 2.775 ( -2.109 -2.256 3.013) 4.315 2.939 ( -2.346 -0.880 5.005) 5.598 2.979 ( -1.978 3.183 1.643) 4.092 3.165 ( 4.266 0.500 1.851) 4.677 3.434 ( -0.843 -1.870 -11.891) 12.066 3.818 ( -3.144 -3.694 5.131) 7.061 4.328 ( -2.645 -3.601 -6.043) 7.516 7.044 ( 0.477 0.956 19.538) 19.567 7.069 ( 1.120 0.940 16.806) 16.870 7.396 ( -2.231 -2.938 76.724) 76.813 9.543 ( -3.257 4.382 -8.231) 9.877 10.521 ( -0.036 -7.052 -24.836) 25.818 12.893 ( -1.780 -2.163 -14.070) 14.346 ======================= Grid point 85 (18/40) ======================= q-point: ( 0.38 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 0.517 0.306 31.671) 31.677 0.958 ( 2.199 9.981 -3.082) 10.675 1.088 ( -3.003 1.017 2.553) 4.071 1.229 ( 0.351 0.730 -3.547) 3.639 1.344 ( 0.059 -0.941 0.562) 1.097 1.458 ( 4.322 -1.238 -6.242) 7.693 1.571 ( -0.236 5.519 0.043) 5.524 1.613 ( -3.163 3.952 2.280) 5.552 1.627 ( -1.239 2.752 2.109) 3.682 1.715 ( 1.339 1.157 0.467) 1.830 1.845 ( 5.080 0.934 0.151) 5.167 1.941 ( 8.446 -0.260 2.198) 8.731 2.071 ( -2.172 -4.177 4.255) 6.346 2.088 ( -1.987 -0.938 -5.615) 6.029 2.248 ( 1.745 -1.117 -11.986) 12.164 2.509 ( -0.236 1.654 -6.058) 6.284 2.669 ( 0.840 -3.378 0.082) 3.482 2.785 ( 1.284 4.708 3.930) 6.266 2.889 ( -2.820 0.602 5.776) 6.455 2.966 ( -4.169 4.837 0.845) 6.442 3.251 ( 4.837 -0.085 -3.913) 6.222 3.397 ( -0.249 -3.695 -6.269) 7.281 3.741 ( -1.925 -1.999 3.091) 4.154 4.269 ( -0.729 -2.283 -6.953) 7.355 7.056 ( -0.015 0.744 20.154) 20.168 7.090 ( 0.611 0.134 16.609) 16.621 7.372 ( 0.003 -0.293 72.379) 72.379 9.538 ( -5.823 10.018 -9.913) 15.249 10.463 ( 3.838 -10.472 -28.397) 30.509 12.856 ( -0.632 -1.043 -13.168) 13.224 ======================= Grid point 92 (19/40) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 0.389 0.673 31.510) 31.520 0.991 ( 5.499 9.525 -1.304) 11.075 1.141 ( 1.127 1.952 -0.334) 2.278 1.224 ( 0.770 1.334 -3.863) 4.159 1.338 ( -0.490 -0.848 -0.177) 0.995 1.401 ( 0.444 0.770 -4.470) 4.558 1.609 ( 2.852 4.940 -0.804) 5.761 1.642 ( 1.825 3.161 5.238) 6.384 1.706 ( 1.322 2.290 1.615) 3.098 1.764 ( 1.177 2.039 -2.930) 3.758 1.765 ( 0.781 1.353 1.926) 2.480 1.805 ( 2.253 3.902 5.972) 7.481 2.067 ( -0.768 -1.329 -2.152) 2.643 2.104 ( -1.645 -2.848 -2.938) 4.410 2.222 ( -0.483 -0.836 -11.246) 11.287 2.523 ( 0.961 1.665 -6.128) 6.422 2.643 ( -1.361 -2.358 -1.409) 3.065 2.796 ( 2.511 4.350 4.167) 6.526 2.920 ( -0.690 -1.195 7.147) 7.279 3.071 ( 2.953 5.115 -0.754) 5.954 3.168 ( 0.475 0.823 -0.668) 1.162 3.379 ( -2.396 -4.151 -8.123) 9.432 3.749 ( -1.768 -3.063 3.343) 4.867 4.262 ( -1.654 -2.866 -6.947) 7.695 7.062 ( 0.496 0.859 19.453) 19.478 7.083 ( 0.254 0.441 17.242) 17.249 7.370 ( -0.151 -0.261 72.119) 72.120 9.679 ( 5.197 9.001 -13.215) 16.813 10.341 ( -6.268 -10.856 -25.317) 28.251 12.857 ( -0.862 -1.493 -13.171) 13.283 ======================= Grid point 93 (20/40) ======================= q-point: ( 0.38 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -0.037 0.064 32.525) 32.525 1.098 ( -0.700 1.213 4.269) 4.493 1.152 ( -4.384 7.594 -7.202) 11.347 1.238 ( 0.107 -0.185 -4.485) 4.490 1.331 ( -0.033 0.057 -0.118) 0.135 1.397 ( 2.570 -4.452 -5.601) 7.603 1.676 ( -1.754 3.038 0.280) 3.519 1.680 ( -1.549 2.684 3.628) 4.771 1.716 ( -4.358 7.548 2.343) 9.025 1.728 ( -0.148 0.256 0.683) 0.744 1.819 ( 1.563 -2.707 -0.733) 3.211 1.896 ( 3.694 -6.398 10.942) 13.202 1.980 ( 0.873 -1.512 -1.272) 2.160 2.116 ( -1.517 2.628 -8.792) 9.301 2.200 ( 1.935 -3.351 -10.714) 11.391 2.546 ( -1.200 2.078 -5.320) 5.836 2.607 ( 1.613 -2.794 -2.707) 4.211 2.862 ( -1.428 2.474 6.770) 7.348 2.896 ( -0.156 0.270 7.479) 7.486 3.106 ( -4.983 8.631 -1.328) 10.055 3.230 ( 1.439 -2.493 -6.370) 6.990 3.297 ( 3.247 -5.625 -2.298) 6.890 3.718 ( 0.302 -0.522 2.072) 2.158 4.233 ( 0.654 -1.132 -7.397) 7.512 7.072 ( -0.440 0.763 19.193) 19.213 7.087 ( 0.245 -0.424 17.609) 17.616 7.370 ( -0.002 0.004 70.704) 70.704 9.801 ( -9.064 15.700 -16.448) 24.478 10.200 ( 8.976 -15.546 -24.539) 30.404 12.842 ( 0.242 -0.420 -12.783) 12.793 ======================= Grid point 146 (21/40) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 0.000 0.000 13.272) 13.272 0.415 ( -0.000 0.000 13.272) 13.272 1.079 ( 0.000 -0.000 7.064) 7.064 1.134 ( 0.000 0.000 12.028) 12.028 1.283 ( 0.000 -0.000 -8.064) 8.064 1.283 ( 0.000 0.000 -8.064) 8.064 1.350 ( -0.000 0.000 -1.689) 1.689 1.453 ( 0.000 -0.000 -3.246) 3.246 1.640 ( 0.000 -0.000 3.361) 3.361 1.640 ( 0.000 -0.000 3.361) 3.361 1.724 ( -0.000 0.000 5.103) 5.103 1.724 ( 0.000 0.000 5.103) 5.103 1.883 ( -0.000 -0.000 -7.827) 7.827 1.883 ( -0.000 0.000 -7.827) 7.827 2.091 ( 0.000 0.000 17.107) 17.107 2.265 ( 0.000 0.000 -9.838) 9.838 2.265 ( 0.000 -0.000 -9.838) 9.838 2.988 ( 0.000 0.000 4.602) 4.602 2.988 ( 0.000 -0.000 4.602) 4.602 3.121 ( 0.000 0.000 1.845) 1.845 3.121 ( -0.000 -0.000 1.845) 1.845 3.184 ( 0.000 0.000 -14.901) 14.901 4.091 ( 0.000 0.000 5.073) 5.073 4.383 ( 0.000 0.000 -6.008) 6.008 7.543 ( 0.000 -0.000 31.574) 31.574 7.543 ( 0.000 0.000 31.574) 31.574 9.434 ( 0.000 -0.000 -14.320) 14.320 9.434 ( 0.000 -0.000 -14.320) 14.320 10.557 ( 0.000 0.000 41.420) 41.420 12.554 ( 0.000 0.000 -24.341) 24.341 ======================= Grid point 147 (22/40) ======================= q-point: ( 0.12 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 6.451 3.724 10.476) 12.854 0.623 ( 14.883 8.593 7.087) 18.589 1.104 ( 2.093 1.208 6.767) 7.186 1.147 ( 1.349 0.779 11.603) 11.707 1.310 ( 2.318 1.338 -7.717) 8.168 1.339 ( 1.466 0.846 -4.466) 4.776 1.366 ( 4.539 2.621 -4.391) 6.838 1.479 ( 2.120 1.224 -3.658) 4.401 1.653 ( 1.249 0.721 3.542) 3.824 1.662 ( 0.765 0.442 4.028) 4.124 1.702 ( -0.760 -0.439 9.354) 9.395 1.733 ( 0.880 0.508 4.945) 5.048 1.896 ( 1.140 0.658 -7.385) 7.501 1.906 ( 1.745 1.008 -8.091) 8.338 2.118 ( 2.542 1.467 11.926) 12.282 2.273 ( 0.664 0.384 -9.701) 9.731 2.307 ( 3.827 2.209 -9.324) 10.318 2.966 ( -1.989 -1.148 4.524) 5.073 3.014 ( 1.831 1.057 4.679) 5.135 3.096 ( -2.247 -1.297 1.849) 3.186 3.145 ( 2.191 1.265 1.366) 2.875 3.172 ( -1.006 -0.581 -14.230) 14.277 4.064 ( -2.449 -1.414 4.844) 5.609 4.350 ( -2.846 -1.643 -5.812) 6.677 7.546 ( 0.256 0.148 30.819) 30.820 7.548 ( 0.433 0.250 30.824) 30.828 9.253 ( -12.388 -7.152 11.449) 18.322 9.397 ( -3.236 -1.868 -14.562) 15.033 10.447 ( -9.341 -5.393 25.990) 28.140 12.535 ( -1.569 -0.906 -24.655) 24.721 ======================= Grid point 148 (23/40) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 7.942 4.585 6.535) 11.261 0.934 ( 11.651 6.727 2.236) 13.638 1.154 ( 2.035 1.175 6.203) 6.633 1.206 ( 4.513 2.605 9.753) 11.057 1.339 ( -0.320 -0.185 -1.990) 2.024 1.373 ( 3.189 1.841 -6.779) 7.714 1.523 ( 7.840 4.527 -4.462) 10.093 1.523 ( 1.415 0.817 -3.799) 4.135 1.615 ( -3.326 -1.920 15.856) 16.315 1.691 ( 1.851 1.069 4.531) 5.010 1.749 ( 3.324 1.919 2.942) 4.836 1.772 ( 3.007 1.736 2.433) 4.240 1.931 ( 1.996 1.152 -5.907) 6.340 1.945 ( 1.603 0.925 -9.498) 9.676 2.196 ( 4.213 2.432 7.151) 8.649 2.293 ( 1.200 0.693 -9.263) 9.366 2.430 ( 7.153 4.130 -8.006) 11.503 2.905 ( -3.371 -1.946 4.359) 5.844 3.029 ( -3.664 -2.116 1.863) 4.623 3.036 ( -0.681 -0.393 1.475) 1.671 3.153 ( -0.229 -0.132 -9.535) 9.538 3.215 ( 4.042 2.334 0.691) 4.718 3.986 ( -4.539 -2.620 4.393) 6.838 4.267 ( -4.447 -2.567 -5.666) 7.647 7.553 ( 0.377 0.217 29.008) 29.012 7.560 ( 0.535 0.309 28.960) 28.967 9.053 ( -4.404 -2.543 40.849) 41.165 9.307 ( -4.582 -2.645 -15.153) 16.051 10.182 ( -13.994 -8.080 2.174) 16.305 12.494 ( -1.972 -1.139 -25.208) 25.311 ======================= Grid point 149 (24/40) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 5.960 3.441 3.832) 7.877 1.102 ( 4.486 2.590 0.707) 5.228 1.179 ( 0.179 0.104 6.064) 6.067 1.308 ( 0.770 0.445 4.522) 4.608 1.355 ( 4.508 2.603 1.143) 5.330 1.442 ( 2.938 1.696 -5.666) 6.604 1.532 ( -0.568 -0.328 -3.332) 3.396 1.543 ( -2.953 -1.705 18.902) 19.207 1.675 ( 5.409 3.123 -1.424) 6.406 1.720 ( 0.754 0.436 5.663) 5.730 1.818 ( 2.599 1.500 0.565) 3.053 1.856 ( 3.900 2.252 -2.931) 5.373 1.968 ( 0.468 0.270 -12.381) 12.393 1.976 ( 1.780 1.028 -2.940) 3.587 2.283 ( 3.266 1.886 8.029) 8.871 2.322 ( 1.292 0.746 -8.611) 8.739 2.604 ( 8.270 4.775 -6.351) 11.469 2.830 ( -3.078 -1.777 4.286) 5.568 2.950 ( -3.104 -1.792 1.880) 4.047 2.972 ( -4.663 -2.692 -5.501) 7.698 3.168 ( 1.179 0.680 -1.572) 2.079 3.309 ( 4.055 2.341 -0.273) 4.690 3.878 ( -4.781 -2.760 4.269) 6.979 4.174 ( -3.545 -2.047 -5.918) 7.196 7.561 ( 0.276 0.159 27.215) 27.217 7.569 ( 0.320 0.185 27.003) 27.006 9.051 ( 2.967 1.713 62.724) 62.817 9.216 ( -3.243 -1.872 -15.755) 16.194 9.880 ( -12.320 -7.113 -22.825) 26.896 12.457 ( -1.226 -0.708 -25.484) 25.524 ======================= Grid point 150 (25/40) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 0.000 0.000 2.588) 2.588 1.153 ( 0.000 0.000 -1.497) 1.497 1.176 ( 0.000 0.000 6.357) 6.357 1.300 ( 0.000 0.000 4.195) 4.195 1.435 ( -0.000 -0.000 -0.648) 0.648 1.490 ( -0.000 -0.000 -5.883) 5.883 1.496 ( 0.000 0.000 22.700) 22.700 1.510 ( 0.000 0.000 -2.477) 2.477 1.727 ( 0.000 0.000 5.704) 5.704 1.739 ( 0.000 0.000 0.803) 0.803 1.848 ( 0.000 0.000 -0.699) 0.699 1.906 ( 0.000 0.000 -6.348) 6.348 1.971 ( 0.000 0.000 -14.529) 14.529 1.997 ( 0.000 0.000 -0.235) 0.235 2.321 ( 0.000 0.000 9.433) 9.433 2.339 ( 0.000 0.000 -8.281) 8.281 2.734 ( 0.000 0.000 -4.214) 4.214 2.792 ( 0.000 0.000 4.339) 4.339 2.883 ( -0.000 -0.000 -8.385) 8.385 2.912 ( 0.000 0.000 1.884) 1.884 3.184 ( 0.000 0.000 0.008) 0.008 3.361 ( 0.000 0.000 -0.868) 0.868 3.815 ( 0.000 0.000 4.532) 4.532 4.132 ( 0.000 0.000 -6.150) 6.150 7.564 ( 0.000 0.000 26.478) 26.478 7.573 ( 0.000 0.000 26.160) 26.160 9.105 ( 0.000 0.000 81.268) 81.268 9.179 ( 0.000 0.000 -16.007) 16.007 9.723 ( 0.000 0.000 -43.487) 43.487 12.443 ( 0.000 0.000 -25.521) 25.521 ======================= Grid point 156 (26/40) ======================= q-point: ( 0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 5.163 8.942 7.223) 12.601 0.852 ( 7.511 13.010 3.175) 15.355 1.144 ( 1.509 2.614 6.350) 7.031 1.181 ( 1.785 3.092 10.266) 10.869 1.341 ( -0.134 -0.232 -2.142) 2.158 1.365 ( 2.335 4.044 -6.857) 8.296 1.469 ( 4.187 7.252 -5.015) 9.761 1.516 ( 1.110 1.922 -2.712) 3.504 1.647 ( -0.932 -1.614 12.328) 12.468 1.678 ( 1.095 1.897 3.483) 4.115 1.725 ( 1.616 2.798 3.555) 4.804 1.753 ( 1.015 1.759 5.215) 5.597 1.908 ( 0.418 0.725 -6.280) 6.335 1.939 ( 1.092 1.891 -9.108) 9.366 2.172 ( 2.225 3.853 7.461) 8.687 2.290 ( 0.778 1.348 -9.451) 9.578 2.387 ( 3.553 6.153 -8.360) 10.972 2.920 ( -2.037 -3.528 3.858) 5.611 3.042 ( 0.220 0.381 4.120) 4.143 3.062 ( -0.599 -1.038 2.970) 3.203 3.150 ( -0.931 -1.613 -13.786) 13.911 3.186 ( 1.771 3.068 1.529) 3.858 4.011 ( -2.344 -4.060 4.506) 6.503 4.292 ( -2.479 -4.294 -5.655) 7.521 7.551 ( 0.200 0.347 29.513) 29.516 7.556 ( 0.317 0.550 29.531) 29.538 9.082 ( -4.478 -7.756 34.318) 35.467 9.341 ( -2.144 -3.714 -15.521) 16.103 10.261 ( -7.810 -13.527 9.032) 18.043 12.505 ( -1.163 -2.015 -25.074) 25.181 ======================= Grid point 157 (27/40) ======================= q-point: ( 0.25 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 4.687 9.178 4.193) 11.126 1.051 ( 5.515 5.089 1.309) 7.618 1.187 ( 0.611 2.109 6.007) 6.395 1.268 ( 4.372 3.362 6.773) 8.734 1.333 ( -0.247 -0.437 -1.713) 1.785 1.449 ( 1.997 5.788 -5.100) 7.969 1.517 ( -0.868 -1.876 8.140) 8.398 1.611 ( 4.575 4.125 -0.881) 6.222 1.628 ( -1.941 4.154 4.550) 6.459 1.724 ( 1.595 1.999 3.862) 4.632 1.780 ( 2.141 1.809 1.955) 3.417 1.813 ( 3.917 2.336 1.789) 4.899 1.930 ( 2.564 -0.798 -5.009) 5.683 1.964 ( 0.476 0.384 -10.748) 10.765 2.239 ( 2.323 0.937 6.656) 7.111 2.320 ( 0.900 2.074 -8.935) 9.217 2.527 ( 5.971 5.401 -6.999) 10.668 2.847 ( -2.092 -3.281 2.638) 4.701 3.007 ( -2.739 0.714 1.206) 3.076 3.050 ( -4.268 1.501 0.112) 4.526 3.134 ( 1.963 -1.957 -5.208) 5.900 3.258 ( 3.745 2.025 0.453) 4.282 3.916 ( -3.882 -4.502 4.194) 7.275 4.200 ( -3.231 -4.205 -5.749) 7.821 7.558 ( 0.276 0.274 27.666) 27.669 7.566 ( 0.299 0.326 27.619) 27.623 9.015 ( 1.045 -0.788 52.955) 52.971 9.272 ( -3.131 -0.640 -17.093) 17.389 9.970 ( -10.584 -13.678 -10.464) 20.214 12.467 ( -1.198 -1.458 -25.418) 25.488 ======================= Grid point 158 (28/40) ======================= q-point: ( 0.38 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 0.519 7.485 2.153) 7.805 1.140 ( 1.881 1.379 -0.111) 2.335 1.199 ( -0.974 1.783 5.767) 6.114 1.306 ( -0.757 -0.205 2.793) 2.901 1.370 ( 4.122 -0.965 -0.151) 4.237 1.474 ( -0.629 -2.689 14.809) 15.064 1.535 ( 0.400 6.848 -2.269) 7.225 1.597 ( -4.855 4.141 2.159) 6.736 1.723 ( 2.784 2.052 0.466) 3.490 1.750 ( -0.870 2.470 5.103) 5.736 1.826 ( 1.955 -0.281 -0.128) 1.979 1.890 ( 2.295 1.095 -5.703) 6.244 1.962 ( 0.044 -1.214 -13.225) 13.280 1.978 ( 2.999 -0.131 -0.967) 3.154 2.252 ( 2.566 -5.533 8.278) 10.283 2.353 ( 0.076 2.458 -7.920) 8.293 2.633 ( 4.348 -3.509 -4.110) 6.936 2.839 ( 1.794 4.741 -0.353) 5.082 2.953 ( -7.283 0.475 -4.172) 8.407 2.987 ( -3.978 5.521 1.951) 7.079 3.157 ( 2.209 -1.959 0.143) 2.956 3.329 ( 3.211 -0.570 -0.258) 3.272 3.822 ( -2.254 -2.751 4.270) 5.557 4.127 ( -1.078 -2.659 -6.062) 6.707 7.564 ( 0.121 0.138 26.384) 26.385 7.571 ( 0.139 0.012 26.176) 26.176 9.058 ( 2.816 -0.282 66.366) 66.426 9.243 ( -2.298 4.192 -10.657) 11.680 9.711 ( -4.656 -10.111 -34.291) 36.052 12.444 ( -0.394 -0.638 -25.491) 25.502 ======================= Grid point 165 (29/40) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 4.762 8.247 1.774) 9.687 1.127 ( 1.675 2.900 0.029) 3.349 1.221 ( 0.613 1.062 6.103) 6.224 1.316 ( 0.803 1.391 3.117) 3.507 1.321 ( -0.420 -0.727 -1.390) 1.624 1.466 ( -1.413 -2.448 16.462) 16.703 1.574 ( 3.475 6.018 -1.708) 7.156 1.694 ( 2.178 3.772 0.106) 4.357 1.702 ( 1.257 2.177 -0.258) 2.527 1.743 ( 0.414 0.717 1.196) 1.455 1.841 ( 1.870 3.239 -1.925) 4.206 1.867 ( 2.591 4.487 6.777) 8.531 1.913 ( -0.157 -0.272 -5.788) 5.796 1.955 ( -0.754 -1.306 -12.267) 12.359 2.200 ( -2.871 -4.973 6.915) 8.988 2.370 ( 1.758 3.044 -7.971) 8.711 2.574 ( -0.925 -1.602 -5.169) 5.490 2.845 ( 2.378 4.119 -1.730) 5.061 3.063 ( 2.528 4.378 0.138) 5.058 3.069 ( -1.497 -2.592 -7.847) 8.399 3.085 ( -0.171 -0.295 7.574) 7.582 3.283 ( 0.216 0.374 0.407) 0.593 3.829 ( -2.385 -4.132 4.044) 6.254 4.122 ( -2.029 -3.515 -5.977) 7.225 7.563 ( 0.144 0.250 26.264) 26.266 7.570 ( 0.038 0.067 26.217) 26.217 9.032 ( 1.278 2.214 66.718) 66.767 9.288 ( 1.410 2.442 -22.485) 22.661 9.698 ( -7.970 -13.804 -23.173) 28.126 12.444 ( -0.528 -0.915 -25.462) 25.484 ======================= Grid point 166 (30/40) ======================= q-point: ( 0.38 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -3.497 6.058 0.169) 6.997 1.152 ( 0.320 -0.555 -0.656) 0.917 1.227 ( -0.454 0.787 6.191) 6.258 1.307 ( -0.229 0.396 0.209) 0.502 1.332 ( 1.341 -2.323 -1.373) 3.014 1.438 ( 0.585 -1.014 21.956) 21.987 1.663 ( -2.749 4.762 -2.464) 6.026 1.672 ( -2.318 4.015 1.372) 4.835 1.750 ( -0.432 0.747 1.312) 1.570 1.758 ( 1.680 -2.909 0.751) 3.442 1.871 ( -3.277 5.675 1.855) 6.811 1.899 ( -0.118 0.205 -9.395) 9.398 1.930 ( 0.893 -1.546 -12.865) 12.988 1.977 ( 0.224 -0.388 2.523) 2.563 2.108 ( 4.462 -7.728 8.475) 12.307 2.414 ( -2.137 3.702 -6.965) 8.172 2.531 ( 3.127 -5.417 -4.780) 7.872 2.940 ( -1.419 2.457 -11.293) 11.644 2.985 ( -2.672 4.627 4.677) 7.101 3.093 ( 2.514 -4.354 3.722) 6.255 3.127 ( -4.196 7.269 0.659) 8.419 3.279 ( 2.599 -4.501 0.613) 5.233 3.785 ( 0.590 -1.023 3.959) 4.131 4.086 ( 0.770 -1.333 -6.147) 6.337 7.566 ( -0.077 0.133 25.687) 25.687 7.570 ( 0.075 -0.129 25.597) 25.597 9.062 ( -0.300 0.520 76.378) 76.381 9.341 ( -3.171 5.492 -21.651) 22.561 9.526 ( 4.809 -8.329 -35.754) 37.025 12.435 ( 0.139 -0.241 -25.434) 25.435 ======================= Grid point 219 (31/40) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 0.000 0.000 15.481) 15.481 0.728 ( -0.000 0.000 15.481) 15.481 1.047 ( -0.000 -0.000 -13.654) 13.654 1.047 ( 0.000 0.000 -13.654) 13.654 1.231 ( 0.000 0.000 6.853) 6.853 1.278 ( -0.000 -0.000 3.178) 3.178 1.319 ( -0.000 0.000 -1.323) 1.323 1.362 ( -0.000 0.000 -5.246) 5.246 1.695 ( 0.000 -0.000 2.249) 2.249 1.695 ( -0.000 0.000 2.249) 2.249 1.757 ( 0.000 0.000 -4.009) 4.009 1.757 ( 0.000 -0.000 -4.009) 4.009 1.867 ( 0.000 0.000 7.901) 7.901 1.867 ( 0.000 0.000 7.901) 7.901 2.054 ( 0.000 0.000 -9.534) 9.534 2.054 ( 0.000 0.000 -9.534) 9.534 2.484 ( 0.000 0.000 18.364) 18.364 2.853 ( 0.000 -0.000 -16.193) 16.193 3.079 ( 0.000 0.000 3.583) 3.583 3.079 ( -0.000 0.000 3.583) 3.583 3.130 ( 0.000 0.000 -1.034) 1.034 3.130 ( 0.000 -0.000 -1.034) 1.034 4.179 ( -0.000 0.000 3.611) 3.611 4.265 ( -0.000 0.000 -4.732) 4.732 8.284 ( 0.000 0.000 35.712) 35.712 8.284 ( 0.000 -0.000 35.712) 35.712 8.982 ( 0.000 -0.000 -27.862) 27.862 8.982 ( 0.000 0.000 -27.862) 27.862 11.370 ( 0.000 0.000 33.628) 33.628 12.006 ( 0.000 -0.000 -26.906) 26.906 ======================= Grid point 220 (32/40) ======================= q-point: ( 0.12 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 3.693 2.132 14.589) 15.200 0.847 ( 9.415 5.436 12.940) 16.901 1.079 ( 2.774 1.602 -13.394) 13.771 1.132 ( 6.769 3.908 -12.642) 14.863 1.253 ( 1.789 1.033 6.732) 7.042 1.284 ( 0.680 0.393 3.006) 3.107 1.324 ( 0.738 0.426 -1.338) 1.586 1.383 ( 1.718 0.992 -5.325) 5.682 1.711 ( 1.377 0.795 2.334) 2.824 1.714 ( 1.505 0.869 2.044) 2.683 1.772 ( 1.259 0.727 -3.734) 4.007 1.773 ( 1.283 0.741 -3.980) 4.247 1.879 ( 1.167 0.674 7.726) 7.842 1.903 ( 3.193 1.844 9.004) 9.730 2.064 ( 0.930 0.537 -9.430) 9.491 2.102 ( 4.318 2.493 -9.582) 10.802 2.464 ( -1.464 -0.845 17.874) 17.953 2.832 ( -1.776 -1.025 -16.372) 16.500 3.055 ( -2.120 -1.224 3.519) 4.287 3.106 ( -2.212 -1.277 -0.999) 2.743 3.111 ( 2.648 1.529 3.703) 4.802 3.162 ( 2.652 1.531 -0.861) 3.181 4.150 ( -2.652 -1.531 3.565) 4.700 4.235 ( -2.682 -1.548 -4.701) 5.630 8.266 ( -1.621 -0.936 34.606) 34.656 8.267 ( -1.479 -0.854 34.704) 34.746 8.947 ( -2.999 -1.731 -27.340) 27.559 8.951 ( -2.435 -1.406 -27.535) 27.678 11.249 ( -10.170 -5.872 37.906) 39.684 11.960 ( -3.857 -2.227 -29.301) 29.637 ======================= Grid point 221 (33/40) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 5.309 3.065 12.738) 14.137 1.059 ( 8.223 4.747 9.041) 13.111 1.158 ( 4.079 2.355 -12.654) 13.502 1.256 ( 2.525 1.458 -7.048) 7.627 1.295 ( 1.694 0.978 6.432) 6.723 1.321 ( 3.144 1.815 3.090) 4.767 1.398 ( 7.193 4.153 -5.349) 9.879 1.423 ( 1.529 0.883 -5.385) 5.667 1.748 ( 1.330 0.768 1.449) 2.112 1.752 ( 2.291 1.323 2.170) 3.421 1.798 ( 0.655 0.378 -3.951) 4.022 1.802 ( 1.286 0.743 -2.220) 2.671 1.922 ( 2.817 1.626 6.411) 7.189 1.991 ( 4.268 2.464 13.422) 14.299 2.094 ( 1.807 1.044 -9.006) 9.245 2.236 ( 7.562 4.366 -9.963) 13.248 2.443 ( -0.036 -0.021 14.819) 14.819 2.783 ( -2.681 -1.548 -16.141) 16.435 2.992 ( -3.511 -2.027 3.381) 5.279 3.039 ( -3.619 -2.090 -0.920) 4.279 3.179 ( 3.241 1.871 4.109) 5.558 3.233 ( 3.592 2.074 -0.661) 4.200 4.068 ( -4.560 -2.633 3.589) 6.372 4.154 ( -4.423 -2.554 -4.673) 6.922 8.219 ( -2.434 -1.405 32.049) 32.172 8.226 ( -2.073 -1.197 32.265) 32.353 8.864 ( -4.242 -2.449 -26.068) 26.524 8.895 ( -2.338 -1.350 -29.481) 29.604 10.983 ( -12.765 -7.370 47.609) 49.838 11.860 ( -4.700 -2.713 -34.572) 34.996 ======================= Grid point 222 (34/40) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 4.263 2.461 11.088) 12.131 1.166 ( 2.124 1.226 5.238) 5.784 1.244 ( 3.490 2.015 -11.992) 12.651 1.275 ( 0.120 0.069 -3.916) 3.918 1.316 ( 0.173 0.100 6.284) 6.287 1.423 ( 5.029 2.903 4.826) 7.551 1.439 ( -0.059 -0.034 -5.117) 5.118 1.573 ( 7.395 4.269 -8.118) 11.782 1.766 ( 0.335 0.194 0.721) 0.818 1.792 ( -1.320 -0.762 -3.140) 3.491 1.799 ( 1.625 0.938 1.689) 2.525 1.824 ( 0.750 0.433 -0.700) 1.113 1.992 ( 3.052 1.762 4.651) 5.835 2.068 ( 2.432 1.404 20.003) 20.200 2.139 ( 1.962 1.133 -8.202) 8.509 2.411 ( 7.583 4.378 -10.020) 13.306 2.469 ( 2.423 1.399 7.434) 7.943 2.711 ( -4.048 -2.337 -13.985) 14.745 2.915 ( -3.071 -1.773 3.302) 4.845 2.961 ( -3.092 -1.785 -0.865) 3.673 3.242 ( 2.215 1.279 4.718) 5.367 3.308 ( 2.907 1.678 -1.169) 3.555 3.966 ( -4.228 -2.441 4.038) 6.336 4.059 ( -3.756 -2.169 -4.820) 6.484 8.169 ( -1.904 -1.099 29.442) 29.524 8.186 ( -1.452 -0.838 29.814) 29.861 8.780 ( -2.999 -1.732 -24.778) 25.018 8.854 ( -1.416 -0.817 -34.513) 34.551 10.745 ( -8.056 -4.651 57.563) 58.310 11.775 ( -2.806 -1.620 -39.154) 39.288 ======================= Grid point 223 (35/40) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 0.000 0.000 10.407) 10.407 1.186 ( 0.000 0.000 3.962) 3.962 1.275 ( 0.000 0.000 -3.441) 3.441 1.288 ( -0.000 -0.000 -11.823) 11.823 1.314 ( 0.000 0.000 6.128) 6.128 1.433 ( 0.000 0.000 -4.696) 4.696 1.486 ( 0.000 0.000 5.604) 5.604 1.678 ( -0.000 -0.000 -12.013) 12.013 1.756 ( 0.000 0.000 0.795) 0.795 1.768 ( 0.000 0.000 0.312) 0.312 1.815 ( -0.000 -0.000 1.992) 1.992 1.834 ( 0.000 0.000 -0.974) 0.974 2.030 ( 0.000 0.000 4.093) 4.093 2.094 ( 0.000 0.000 22.857) 22.857 2.164 ( 0.000 0.000 -7.734) 7.734 2.482 ( 0.000 0.000 4.443) 4.443 2.566 ( 0.000 0.000 -17.490) 17.490 2.619 ( -0.000 -0.000 -5.859) 5.859 2.878 ( 0.000 0.000 3.314) 3.314 2.924 ( 0.000 0.000 -0.863) 0.863 3.267 ( 0.000 0.000 5.044) 5.044 3.344 ( 0.000 0.000 -1.779) 1.779 3.913 ( 0.000 0.000 4.537) 4.537 4.013 ( 0.000 0.000 -4.998) 4.998 8.147 ( 0.000 0.000 28.293) 28.293 8.169 ( 0.000 0.000 28.797) 28.797 8.746 ( 0.000 0.000 -24.238) 24.238 8.837 ( 0.000 0.000 -37.309) 37.309 10.654 ( 0.000 0.000 61.904) 61.904 11.744 ( 0.000 0.000 -40.851) 40.851 ======================= Grid point 229 (36/40) ======================= q-point: ( 0.12 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 3.353 5.807 13.093) 14.710 1.000 ( 5.181 8.974 9.840) 14.289 1.142 ( 2.703 4.682 -12.400) 13.528 1.233 ( 2.733 4.734 -9.366) 10.845 1.286 ( 1.276 2.211 6.457) 6.944 1.305 ( 1.255 2.174 2.674) 3.667 1.359 ( 2.616 4.531 -3.178) 6.121 1.417 ( 1.368 2.369 -5.450) 6.097 1.734 ( 0.906 1.569 2.229) 2.872 1.739 ( 0.799 1.383 1.400) 2.124 1.795 ( 0.705 1.220 -3.838) 4.089 1.795 ( 0.923 1.599 -3.107) 3.614 1.901 ( 1.065 1.845 7.788) 8.074 1.968 ( 2.590 4.486 11.483) 12.597 2.085 ( 0.970 1.680 -9.244) 9.446 2.193 ( 3.940 6.824 -9.710) 12.505 2.442 ( -0.604 -1.046 16.042) 16.088 2.794 ( -1.722 -2.983 -15.986) 16.353 3.020 ( -1.299 -2.251 2.818) 3.833 3.064 ( -1.603 -2.777 -0.848) 3.317 3.157 ( 1.702 2.948 4.078) 5.312 3.210 ( 1.848 3.201 -0.617) 3.747 4.094 ( -2.431 -4.211 3.545) 6.017 4.179 ( -2.412 -4.177 -4.663) 6.709 8.234 ( -1.306 -2.262 32.827) 32.931 8.237 ( -1.268 -2.196 32.918) 33.016 8.888 ( -2.429 -4.206 -26.631) 27.070 8.909 ( -1.522 -2.636 -28.314) 28.477 11.059 ( -7.421 -12.853 44.729) 47.127 11.888 ( -2.778 -4.812 -33.077) 33.541 ======================= Grid point 230 (37/40) ======================= q-point: ( 0.25 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 3.344 6.460 11.113) 13.282 1.133 ( 3.605 2.864 5.361) 7.067 1.234 ( 2.328 4.652 -9.563) 10.886 1.274 ( 0.356 0.486 -4.305) 4.347 1.325 ( 0.467 2.090 6.423) 6.771 1.382 ( 3.850 4.504 2.478) 6.423 1.457 ( 0.213 2.681 -5.380) 6.015 1.500 ( 6.532 5.872 -7.229) 11.376 1.757 ( 0.627 0.378 0.902) 1.162 1.769 ( 1.825 0.122 0.384) 1.869 1.807 ( -0.277 0.615 -2.457) 2.548 1.823 ( 0.519 1.182 -1.801) 2.216 1.956 ( 3.163 2.249 6.915) 7.929 2.048 ( 2.224 2.862 17.313) 17.689 2.128 ( 1.674 2.537 -8.759) 9.271 2.342 ( 5.986 6.132 -10.329) 13.421 2.431 ( 0.740 -1.775 11.159) 11.324 2.718 ( -2.677 -5.252 -14.229) 15.402 2.979 ( -2.801 1.119 1.733) 3.478 3.014 ( -2.510 0.204 -0.823) 2.649 3.213 ( 2.286 1.447 4.760) 5.475 3.274 ( 2.728 1.886 -0.694) 3.388 3.999 ( -3.634 -4.393 3.744) 6.821 4.087 ( -3.353 -4.225 -4.690) 7.148 8.186 ( -1.851 -1.985 30.244) 30.365 8.193 ( -1.253 -2.113 30.384) 30.483 8.805 ( -2.767 -3.366 -25.833) 26.198 8.860 ( -1.425 -2.381 -31.757) 31.878 10.818 ( -7.862 -8.901 54.203) 55.488 11.800 ( -2.787 -3.243 -37.757) 37.999 ======================= Grid point 231 (38/40) ======================= q-point: ( 0.38 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 0.402 5.190 9.655) 10.969 1.182 ( 0.860 0.653 3.460) 3.624 1.277 ( -0.081 0.221 -2.993) 3.002 1.297 ( 0.794 2.463 -7.957) 8.367 1.337 ( -1.064 2.164 5.804) 6.285 1.457 ( -0.461 2.223 -3.656) 4.304 1.484 ( 0.753 2.954 1.368) 3.341 1.639 ( 4.772 2.040 -9.849) 11.133 1.765 ( 0.066 -0.418 0.311) 0.526 1.769 ( -1.035 -0.641 -1.020) 1.588 1.819 ( 0.830 0.785 0.438) 1.223 1.831 ( -0.345 0.347 -0.544) 0.731 2.027 ( 1.740 2.340 5.258) 6.013 2.090 ( 0.883 0.805 22.488) 22.519 2.175 ( 0.328 2.787 -7.803) 8.293 2.415 ( 2.606 -5.514 6.195) 8.693 2.493 ( 6.957 1.032 -10.114) 12.319 2.614 ( -3.207 -5.925 -14.100) 15.627 2.955 ( -3.758 5.133 2.461) 6.821 2.994 ( -3.272 5.151 -0.911) 6.170 3.251 ( 1.530 -0.389 5.202) 5.436 3.324 ( 2.027 -0.310 -1.359) 2.460 3.915 ( -1.689 -2.708 4.301) 5.356 4.011 ( -1.283 -2.646 -4.869) 5.689 8.147 ( -0.746 -1.074 28.266) 28.296 8.163 ( -0.216 -1.393 28.592) 28.627 8.748 ( -1.092 -1.350 -25.320) 25.380 8.824 ( 0.010 -2.343 -35.459) 35.536 10.666 ( -3.018 -3.167 61.057) 61.213 11.747 ( -0.975 -1.211 -40.614) 40.644 ======================= Grid point 238 (39/40) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 3.276 5.675 8.597) 10.809 1.175 ( 0.920 1.593 3.428) 3.890 1.280 ( 0.170 0.294 -2.402) 2.426 1.301 ( 1.188 2.058 -4.257) 4.875 1.362 ( 0.802 1.389 6.631) 6.823 1.468 ( 2.132 3.694 -2.359) 4.874 1.513 ( 1.652 2.861 -4.739) 5.777 1.597 ( 2.157 3.737 -8.795) 9.797 1.760 ( -0.080 -0.138 0.357) 0.391 1.772 ( 0.358 0.620 -1.089) 1.303 1.812 ( -0.110 -0.191 -0.194) 0.294 1.843 ( 0.479 0.829 -2.100) 2.308 2.021 ( 2.738 4.742 7.510) 9.294 2.085 ( 0.664 1.149 21.467) 21.508 2.191 ( 2.259 3.913 -7.768) 8.986 2.359 ( -3.131 -5.423 7.824) 10.022 2.429 ( 0.920 1.593 -8.989) 9.175 2.612 ( -2.572 -4.454 -16.075) 16.878 3.025 ( 1.801 3.119 1.595) 3.939 3.056 ( 2.084 3.609 -0.904) 4.265 3.230 ( 0.232 0.402 5.347) 5.367 3.295 ( 0.130 0.225 -0.701) 0.748 3.916 ( -2.240 -3.880 4.061) 6.047 4.008 ( -2.092 -3.623 -4.734) 6.318 8.150 ( -0.925 -1.602 28.323) 28.383 8.155 ( -0.922 -1.597 28.301) 28.361 8.752 ( -1.043 -1.807 -26.922) 27.003 8.808 ( -1.610 -2.789 -33.107) 33.264 10.679 ( -3.008 -5.209 60.228) 60.528 11.749 ( -1.087 -1.883 -40.376) 40.435 ======================= Grid point 239 (40/40) ======================= q-point: ( 0.38 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 1.84e-05 1.84e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -2.043 3.538 6.437) 7.624 1.191 ( -0.005 0.008 2.912) 2.912 1.286 ( -0.464 0.803 -0.853) 1.260 1.313 ( 0.345 -0.598 -0.906) 1.139 1.374 ( -0.631 1.093 6.479) 6.601 1.503 ( -1.006 1.742 -5.180) 5.557 1.546 ( -2.148 3.721 -4.794) 6.438 1.630 ( 1.511 -2.618 -10.082) 10.525 1.769 ( -0.491 0.850 -0.005) 0.982 1.770 ( -0.197 0.343 -0.425) 0.581 1.810 ( 0.651 -1.127 0.816) 1.536 1.851 ( -0.578 1.002 -2.178) 2.466 2.089 ( -1.663 2.880 13.576) 13.978 2.104 ( -1.101 1.907 17.373) 17.512 2.231 ( -0.061 0.105 -2.736) 2.739 2.292 ( 1.671 -2.895 1.931) 3.861 2.411 ( 3.914 -6.780 -6.054) 9.897 2.580 ( -0.283 0.490 -20.320) 20.328 3.064 ( -2.982 5.165 2.702) 6.548 3.102 ( -2.234 3.870 -0.869) 4.553 3.234 ( 0.230 -0.399 4.807) 4.829 3.290 ( 1.709 -2.961 -0.478) 3.452 3.875 ( 0.697 -1.207 4.299) 4.519 3.970 ( 0.746 -1.292 -4.780) 5.007 8.133 ( 0.170 -0.294 27.383) 27.386 8.140 ( 0.507 -0.878 27.489) 27.507 8.738 ( -0.241 0.418 -28.100) 28.104 8.775 ( 1.332 -2.307 -32.902) 33.009 10.629 ( 0.507 -0.878 62.474) 62.482 11.731 ( 0.222 -0.385 -41.302) 41.305 =================== 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 3/13440 10.0 37.065 37.065 27.073 -0.000 0.000 0.000 3/13440 20.0 11.178 11.178 21.471 -0.000 0.000 0.000 3/13440 30.0 6.642 6.642 16.324 -0.000 0.000 0.000 3/13440 40.0 4.780 4.780 13.091 -0.000 0.000 0.000 3/13440 50.0 3.755 3.755 10.904 -0.000 0.000 0.000 3/13440 60.0 3.097 3.097 9.342 -0.000 0.000 0.000 3/13440 70.0 2.636 2.636 8.175 -0.000 0.000 0.000 3/13440 80.0 2.293 2.293 7.274 -0.000 0.000 0.000 3/13440 90.0 2.028 2.028 6.556 -0.000 0.000 0.000 3/13440 100.0 1.818 1.818 5.972 -0.000 0.000 0.000 3/13440 110.0 1.646 1.646 5.485 -0.000 0.000 0.000 3/13440 120.0 1.504 1.504 5.075 -0.000 0.000 0.000 3/13440 130.0 1.385 1.385 4.722 -0.000 0.000 0.000 3/13440 140.0 1.283 1.283 4.416 -0.000 0.000 0.000 3/13440 150.0 1.195 1.195 4.148 -0.000 0.000 0.000 3/13440 160.0 1.118 1.118 3.911 -0.000 0.000 0.000 3/13440 170.0 1.051 1.051 3.699 -0.000 0.000 0.000 3/13440 180.0 0.991 0.991 3.509 -0.000 0.000 0.000 3/13440 190.0 0.938 0.938 3.338 -0.000 0.000 0.000 3/13440 200.0 0.890 0.890 3.183 -0.000 0.000 0.000 3/13440 210.0 0.847 0.847 3.041 -0.000 0.000 0.000 3/13440 220.0 0.808 0.808 2.911 -0.000 0.000 0.000 3/13440 230.0 0.772 0.772 2.792 -0.000 0.000 0.000 3/13440 240.0 0.739 0.739 2.682 -0.000 0.000 0.000 3/13440 250.0 0.709 0.709 2.580 -0.000 0.000 0.000 3/13440 260.0 0.682 0.682 2.486 -0.000 0.000 0.000 3/13440 270.0 0.656 0.656 2.398 -0.000 0.000 0.000 3/13440 280.0 0.633 0.633 2.316 -0.000 0.000 0.000 3/13440 290.0 0.610 0.610 2.240 -0.000 0.000 0.000 3/13440 300.0 0.590 0.590 2.168 -0.000 0.000 0.000 3/13440 310.0 0.571 0.571 2.101 -0.000 0.000 0.000 3/13440 320.0 0.553 0.553 2.037 -0.000 0.000 0.000 3/13440 330.0 0.536 0.536 1.978 -0.000 0.000 0.000 3/13440 340.0 0.520 0.520 1.921 -0.000 0.000 0.000 3/13440 350.0 0.505 0.505 1.868 -0.000 0.000 0.000 3/13440 360.0 0.491 0.491 1.818 -0.000 0.000 0.000 3/13440 370.0 0.478 0.478 1.770 -0.000 0.000 0.000 3/13440 380.0 0.465 0.465 1.725 -0.000 0.000 0.000 3/13440 390.0 0.453 0.453 1.682 -0.000 0.000 0.000 3/13440 400.0 0.442 0.442 1.641 -0.000 0.000 0.000 3/13440 410.0 0.431 0.431 1.602 -0.000 0.000 0.000 3/13440 420.0 0.420 0.420 1.564 -0.000 0.000 0.000 3/13440 430.0 0.411 0.411 1.529 -0.000 0.000 0.000 3/13440 440.0 0.401 0.401 1.495 -0.000 0.000 0.000 3/13440 450.0 0.392 0.392 1.462 -0.000 0.000 0.000 3/13440 460.0 0.384 0.384 1.431 -0.000 0.000 0.000 3/13440 470.0 0.375 0.375 1.401 -0.000 0.000 0.000 3/13440 480.0 0.368 0.368 1.373 -0.000 0.000 0.000 3/13440 490.0 0.360 0.360 1.345 -0.000 0.000 0.000 3/13440 500.0 0.353 0.353 1.319 -0.000 0.000 0.000 3/13440 510.0 0.346 0.346 1.293 -0.000 0.000 0.000 3/13440 520.0 0.339 0.339 1.269 -0.000 0.000 0.000 3/13440 530.0 0.333 0.333 1.245 -0.000 0.000 0.000 3/13440 540.0 0.327 0.327 1.222 -0.000 0.000 0.000 3/13440 550.0 0.321 0.321 1.201 -0.000 0.000 0.000 3/13440 560.0 0.315 0.315 1.179 -0.000 0.000 0.000 3/13440 570.0 0.309 0.309 1.159 -0.000 0.000 0.000 3/13440 580.0 0.304 0.304 1.139 -0.000 0.000 0.000 3/13440 590.0 0.299 0.299 1.120 -0.000 0.000 0.000 3/13440 600.0 0.294 0.294 1.102 -0.000 0.000 0.000 3/13440 610.0 0.289 0.289 1.084 -0.000 0.000 0.000 3/13440 620.0 0.284 0.284 1.067 -0.000 0.000 0.000 3/13440 630.0 0.280 0.280 1.050 -0.000 0.000 0.000 3/13440 640.0 0.276 0.276 1.034 -0.000 0.000 0.000 3/13440 650.0 0.271 0.271 1.018 -0.000 0.000 0.000 3/13440 660.0 0.267 0.267 1.003 -0.000 0.000 0.000 3/13440 670.0 0.263 0.263 0.988 -0.000 0.000 0.000 3/13440 680.0 0.259 0.259 0.973 -0.000 0.000 0.000 3/13440 690.0 0.256 0.256 0.959 -0.000 0.000 0.000 3/13440 700.0 0.252 0.252 0.946 -0.000 0.000 0.000 3/13440 710.0 0.248 0.248 0.933 -0.000 0.000 0.000 3/13440 720.0 0.245 0.245 0.920 -0.000 0.000 0.000 3/13440 730.0 0.241 0.241 0.907 -0.000 0.000 0.000 3/13440 740.0 0.238 0.238 0.895 -0.000 0.000 0.000 3/13440 750.0 0.235 0.235 0.883 -0.000 0.000 0.000 3/13440 760.0 0.232 0.232 0.872 -0.000 0.000 0.000 3/13440 770.0 0.229 0.229 0.861 -0.000 0.000 0.000 3/13440 780.0 0.226 0.226 0.850 -0.000 0.000 0.000 3/13440 790.0 0.223 0.223 0.839 -0.000 0.000 0.000 3/13440 800.0 0.220 0.220 0.829 -0.000 0.000 0.000 3/13440 810.0 0.218 0.218 0.818 -0.000 0.000 0.000 3/13440 820.0 0.215 0.215 0.808 -0.000 0.000 0.000 3/13440 830.0 0.212 0.212 0.799 -0.000 0.000 0.000 3/13440 840.0 0.210 0.210 0.789 -0.000 0.000 0.000 3/13440 850.0 0.207 0.207 0.780 -0.000 0.000 0.000 3/13440 860.0 0.205 0.205 0.771 -0.000 0.000 0.000 3/13440 870.0 0.203 0.203 0.762 -0.000 0.000 0.000 3/13440 880.0 0.200 0.200 0.754 -0.000 0.000 0.000 3/13440 890.0 0.198 0.198 0.745 -0.000 0.000 0.000 3/13440 900.0 0.196 0.196 0.737 -0.000 0.000 0.000 3/13440 910.0 0.194 0.194 0.729 -0.000 0.000 0.000 3/13440 920.0 0.192 0.192 0.721 -0.000 0.000 0.000 3/13440 930.0 0.189 0.189 0.713 -0.000 0.000 0.000 3/13440 940.0 0.187 0.187 0.706 -0.000 0.000 0.000 3/13440 950.0 0.186 0.186 0.698 -0.000 0.000 0.000 3/13440 960.0 0.184 0.184 0.691 -0.000 0.000 0.000 3/13440 970.0 0.182 0.182 0.684 -0.000 0.000 0.000 3/13440 980.0 0.180 0.180 0.677 -0.000 0.000 0.000 3/13440 990.0 0.178 0.178 0.670 -0.000 0.000 0.000 3/13440 1000.0 0.176 0.176 0.664 -0.000 0.000 0.000 3/13440 Thermal conductivity related properties were written into "kappa-m887.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:44:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|