----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:25:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.905259580000000 2.905259580000000 6.072723380000000 b 2.905259580000000 -2.905259580000000 6.072723380000000 c 2.905259580000000 2.905259580000000 -6.072723380000000 Atomic positions (fractional): *1 Bi 0.25000000000000 0.75000000000000 0.50000000000000 208.980 2 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 *3 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 4 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 *5 Se 0.00715747924502 0.50715747924502 0.50000000000000 78.960 6 Se 0.25715747924502 0.25715747924502 0.00000000000000 78.960 7 Se 0.49284252075498 0.99284252075498 0.50000000000000 78.960 8 Se 0.74284252075498 0.74284252075498 0.00000000000000 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.810519160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.810519160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.145446760000000 Atomic positions (fractional): *1 Bi 0.50000000000000 0.00000000000000 0.25000000000000 208.980 > 1 2 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 > 2 3 Bi 0.00000000000000 0.50000000000000 0.75000000000000 208.980 > 1 4 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 2 *5 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 3 6 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 4 7 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 3 8 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 4 *9 Se 0.50000000000000 0.00000000000000 0.00715747924502 78.960 > 5 10 Se 0.00000000000000 0.00000000000000 0.25715747924502 78.960 > 6 11 Se 0.50000000000000 0.00000000000000 0.49284252075498 78.960 > 7 12 Se 0.50000000000000 0.50000000000000 0.24284252075498 78.960 > 8 13 Se 0.00000000000000 0.50000000000000 0.50715747924502 78.960 > 5 14 Se 0.50000000000000 0.50000000000000 0.75715747924502 78.960 > 6 15 Se 0.00000000000000 0.50000000000000 0.99284252075498 78.960 > 7 16 Se 0.00000000000000 0.00000000000000 0.74284252075498 78.960 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.431557480000002 0.000000000000000 0.000000000000000 b 0.000000000000000 17.431557480000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.145446760000000 Atomic positions (fractional): *1 Bi 0.16666666666667 0.00000000000000 0.25000000000000 208.980 > 1 2 Bi 0.50000000000000 0.00000000000000 0.25000000000000 208.980 > 1 3 Bi 0.83333333333333 0.00000000000000 0.25000000000000 208.980 > 1 4 Bi 0.16666666666667 0.33333333333333 0.25000000000000 208.980 > 1 5 Bi 0.50000000000000 0.33333333333333 0.25000000000000 208.980 > 1 6 Bi 0.83333333333333 0.33333333333333 0.25000000000000 208.980 > 1 7 Bi 0.16666666666667 0.66666666666667 0.25000000000000 208.980 > 1 8 Bi 0.50000000000000 0.66666666666667 0.25000000000000 208.980 > 1 9 Bi 0.83333333333333 0.66666666666667 0.25000000000000 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.00000000000000 208.980 > 2 11 Bi 0.50000000000000 0.16666666666667 0.00000000000000 208.980 > 2 12 Bi 0.83333333333333 0.16666666666667 0.00000000000000 208.980 > 2 13 Bi 0.16666666666667 0.50000000000000 0.00000000000000 208.980 > 2 14 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 > 2 15 Bi 0.83333333333333 0.50000000000000 0.00000000000000 208.980 > 2 16 Bi 0.16666666666667 0.83333333333333 0.00000000000000 208.980 > 2 17 Bi 0.50000000000000 0.83333333333333 0.00000000000000 208.980 > 2 18 Bi 0.83333333333333 0.83333333333333 0.00000000000000 208.980 > 2 19 Bi 0.00000000000000 0.16666666666667 0.75000000000000 208.980 > 1 20 Bi 0.33333333333333 0.16666666666667 0.75000000000000 208.980 > 1 21 Bi 0.66666666666667 0.16666666666667 0.75000000000000 208.980 > 1 22 Bi 0.00000000000000 0.50000000000000 0.75000000000000 208.980 > 1 23 Bi 0.33333333333333 0.50000000000000 0.75000000000000 208.980 > 1 24 Bi 0.66666666666667 0.50000000000000 0.75000000000000 208.980 > 1 25 Bi 0.00000000000000 0.83333333333333 0.75000000000000 208.980 > 1 26 Bi 0.33333333333333 0.83333333333333 0.75000000000000 208.980 > 1 27 Bi 0.66666666666667 0.83333333333333 0.75000000000000 208.980 > 1 28 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 2 29 Bi 0.33333333333333 0.00000000000000 0.50000000000000 208.980 > 2 30 Bi 0.66666666666667 0.00000000000000 0.50000000000000 208.980 > 2 31 Bi 0.00000000000000 0.33333333333333 0.50000000000000 208.980 > 2 32 Bi 0.33333333333333 0.33333333333333 0.50000000000000 208.980 > 2 33 Bi 0.66666666666667 0.33333333333333 0.50000000000000 208.980 > 2 34 Bi 0.00000000000000 0.66666666666667 0.50000000000000 208.980 > 2 35 Bi 0.33333333333333 0.66666666666667 0.50000000000000 208.980 > 2 36 Bi 0.66666666666667 0.66666666666667 0.50000000000000 208.980 > 2 *37 Na 0.00000000000000 0.16666666666667 0.25000000000000 22.990 > 3 38 Na 0.33333333333333 0.16666666666667 0.25000000000000 22.990 > 3 39 Na 0.66666666666667 0.16666666666667 0.25000000000000 22.990 > 3 40 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 3 41 Na 0.33333333333333 0.50000000000000 0.25000000000000 22.990 > 3 42 Na 0.66666666666667 0.50000000000000 0.25000000000000 22.990 > 3 43 Na 0.00000000000000 0.83333333333333 0.25000000000000 22.990 > 3 44 Na 0.33333333333333 0.83333333333333 0.25000000000000 22.990 > 3 45 Na 0.66666666666667 0.83333333333333 0.25000000000000 22.990 > 3 46 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 4 47 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 4 48 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 4 49 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 4 50 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 4 51 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 4 52 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 4 53 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 4 54 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 4 55 Na 0.16666666666667 0.00000000000000 0.75000000000000 22.990 > 3 56 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 3 57 Na 0.83333333333333 0.00000000000000 0.75000000000000 22.990 > 3 58 Na 0.16666666666667 0.33333333333333 0.75000000000000 22.990 > 3 59 Na 0.50000000000000 0.33333333333333 0.75000000000000 22.990 > 3 60 Na 0.83333333333333 0.33333333333333 0.75000000000000 22.990 > 3 61 Na 0.16666666666667 0.66666666666667 0.75000000000000 22.990 > 3 62 Na 0.50000000000000 0.66666666666667 0.75000000000000 22.990 > 3 63 Na 0.83333333333333 0.66666666666667 0.75000000000000 22.990 > 3 64 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 4 65 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 4 66 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 4 67 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 4 68 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 4 69 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 4 70 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 4 71 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 4 72 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 4 *73 Se 0.16666666666667 0.00000000000000 0.00715747924502 78.960 > 5 74 Se 0.50000000000000 0.00000000000000 0.00715747924502 78.960 > 5 75 Se 0.83333333333333 0.00000000000000 0.00715747924502 78.960 > 5 76 Se 0.16666666666667 0.33333333333333 0.00715747924502 78.960 > 5 77 Se 0.50000000000000 0.33333333333333 0.00715747924502 78.960 > 5 78 Se 0.83333333333333 0.33333333333333 0.00715747924502 78.960 > 5 79 Se 0.16666666666667 0.66666666666667 0.00715747924502 78.960 > 5 80 Se 0.50000000000000 0.66666666666667 0.00715747924502 78.960 > 5 81 Se 0.83333333333333 0.66666666666667 0.00715747924502 78.960 > 5 82 Se 0.00000000000000 0.00000000000000 0.25715747924502 78.960 > 6 83 Se 0.33333333333333 0.00000000000000 0.25715747924502 78.960 > 6 84 Se 0.66666666666667 0.00000000000000 0.25715747924502 78.960 > 6 85 Se 0.00000000000000 0.33333333333333 0.25715747924502 78.960 > 6 86 Se 0.33333333333333 0.33333333333333 0.25715747924502 78.960 > 6 87 Se 0.66666666666667 0.33333333333333 0.25715747924502 78.960 > 6 88 Se 0.00000000000000 0.66666666666667 0.25715747924502 78.960 > 6 89 Se 0.33333333333333 0.66666666666667 0.25715747924502 78.960 > 6 90 Se 0.66666666666667 0.66666666666667 0.25715747924502 78.960 > 6 91 Se 0.16666666666667 0.00000000000000 0.49284252075498 78.960 > 7 92 Se 0.50000000000000 0.00000000000000 0.49284252075498 78.960 > 7 93 Se 0.83333333333333 0.00000000000000 0.49284252075498 78.960 > 7 94 Se 0.16666666666667 0.33333333333333 0.49284252075498 78.960 > 7 95 Se 0.50000000000000 0.33333333333333 0.49284252075498 78.960 > 7 96 Se 0.83333333333333 0.33333333333333 0.49284252075498 78.960 > 7 97 Se 0.16666666666667 0.66666666666667 0.49284252075498 78.960 > 7 98 Se 0.50000000000000 0.66666666666667 0.49284252075498 78.960 > 7 99 Se 0.83333333333333 0.66666666666667 0.49284252075498 78.960 > 7 100 Se 0.16666666666667 0.16666666666667 0.24284252075498 78.960 > 8 101 Se 0.50000000000000 0.16666666666667 0.24284252075498 78.960 > 8 102 Se 0.83333333333333 0.16666666666667 0.24284252075498 78.960 > 8 103 Se 0.16666666666667 0.50000000000000 0.24284252075498 78.960 > 8 104 Se 0.50000000000000 0.50000000000000 0.24284252075498 78.960 > 8 105 Se 0.83333333333333 0.50000000000000 0.24284252075498 78.960 > 8 106 Se 0.16666666666667 0.83333333333333 0.24284252075498 78.960 > 8 107 Se 0.50000000000000 0.83333333333333 0.24284252075498 78.960 > 8 108 Se 0.83333333333333 0.83333333333333 0.24284252075498 78.960 > 8 109 Se 0.00000000000000 0.16666666666667 0.50715747924502 78.960 > 5 110 Se 0.33333333333333 0.16666666666667 0.50715747924502 78.960 > 5 111 Se 0.66666666666667 0.16666666666667 0.50715747924502 78.960 > 5 112 Se 0.00000000000000 0.50000000000000 0.50715747924502 78.960 > 5 113 Se 0.33333333333333 0.50000000000000 0.50715747924502 78.960 > 5 114 Se 0.66666666666667 0.50000000000000 0.50715747924502 78.960 > 5 115 Se 0.00000000000000 0.83333333333333 0.50715747924502 78.960 > 5 116 Se 0.33333333333333 0.83333333333333 0.50715747924502 78.960 > 5 117 Se 0.66666666666667 0.83333333333333 0.50715747924502 78.960 > 5 118 Se 0.16666666666667 0.16666666666667 0.75715747924502 78.960 > 6 119 Se 0.50000000000000 0.16666666666667 0.75715747924502 78.960 > 6 120 Se 0.83333333333333 0.16666666666667 0.75715747924502 78.960 > 6 121 Se 0.16666666666667 0.50000000000000 0.75715747924502 78.960 > 6 122 Se 0.50000000000000 0.50000000000000 0.75715747924502 78.960 > 6 123 Se 0.83333333333333 0.50000000000000 0.75715747924502 78.960 > 6 124 Se 0.16666666666667 0.83333333333333 0.75715747924502 78.960 > 6 125 Se 0.50000000000000 0.83333333333333 0.75715747924502 78.960 > 6 126 Se 0.83333333333333 0.83333333333333 0.75715747924502 78.960 > 6 127 Se 0.00000000000000 0.16666666666667 0.99284252075498 78.960 > 7 128 Se 0.33333333333333 0.16666666666667 0.99284252075498 78.960 > 7 129 Se 0.66666666666667 0.16666666666667 0.99284252075498 78.960 > 7 130 Se 0.00000000000000 0.50000000000000 0.99284252075498 78.960 > 7 131 Se 0.33333333333333 0.50000000000000 0.99284252075498 78.960 > 7 132 Se 0.66666666666667 0.50000000000000 0.99284252075498 78.960 > 7 133 Se 0.00000000000000 0.83333333333333 0.99284252075498 78.960 > 7 134 Se 0.33333333333333 0.83333333333333 0.99284252075498 78.960 > 7 135 Se 0.66666666666667 0.83333333333333 0.99284252075498 78.960 > 7 136 Se 0.00000000000000 0.00000000000000 0.74284252075498 78.960 > 8 137 Se 0.33333333333333 0.00000000000000 0.74284252075498 78.960 > 8 138 Se 0.66666666666667 0.00000000000000 0.74284252075498 78.960 > 8 139 Se 0.00000000000000 0.33333333333333 0.74284252075498 78.960 > 8 140 Se 0.33333333333333 0.33333333333333 0.74284252075498 78.960 > 8 141 Se 0.66666666666667 0.33333333333333 0.74284252075498 78.960 > 8 142 Se 0.00000000000000 0.66666666666667 0.74284252075498 78.960 > 8 143 Se 0.33333333333333 0.66666666666667 0.74284252075498 78.960 > 8 144 Se 0.66666666666667 0.66666666666667 0.74284252075498 78.960 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 40.5286416 0.0000000 0.0000000 0.0000000 40.5286416 0.0000000 0.0000000 0.0000000 12.3471132 -------------------------- Born effective charges -------------------------- 1 Bi 11.3004106 0.0000000 0.0000000 0.0000000 11.3004106 0.0000000 0.0000000 0.0000000 5.2347646 2 Bi 11.3004106 0.0000000 0.0000000 0.0000000 11.3004106 0.0000000 0.0000000 0.0000000 5.2347646 3 Na 1.2453374 0.0000000 0.0000000 0.0000000 1.2453374 0.0000000 0.0000000 0.0000000 1.5777537 4 Na 1.2453374 0.0000000 0.0000000 0.0000000 1.2453374 0.0000000 0.0000000 0.0000000 1.5777537 5 Se -0.3452181 0.0000000 0.0000000 0.0000000 -12.2005300 0.0000000 0.0000000 0.0000000 -3.4062592 6 Se -12.2005300 0.0000000 0.0000000 0.0000000 -0.3452181 0.0000000 0.0000000 0.0000000 -3.4062592 7 Se -12.2005300 0.0000000 0.0000000 0.0000000 -0.3452181 0.0000000 0.0000000 0.0000000 -3.4062592 8 Se -0.3452181 0.0000000 0.0000000 0.0000000 -12.2005300 0.0000000 0.0000000 0.0000000 -3.4062592 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.361 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.368 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:25:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:25:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.905259580000000 2.905259580000000 6.072723380000000 b 2.905259580000000 -2.905259580000000 6.072723380000000 c 2.905259580000000 2.905259580000000 -6.072723380000000 Atomic positions (fractional): 1 Bi 0.25000000000000 0.75000000000000 0.50000000000000 208.980 2 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 3 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 4 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 5 Se 0.00715747924502 0.50715747924502 0.50000000000000 78.960 6 Se 0.25715747924502 0.25715747924502 0.00000000000000 78.960 7 Se 0.49284252075498 0.99284252075498 0.50000000000000 78.960 8 Se 0.74284252075498 0.74284252075498 0.00000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.431557480000002 0.000000000000000 0.000000000000000 b 0.000000000000000 17.431557480000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.145446760000000 Atomic positions (fractional): 1 Bi 0.16666666666667 0.00000000000000 0.25000000000000 208.980 > 1 2 Bi 0.50000000000000 0.00000000000000 0.25000000000000 208.980 > 1 3 Bi 0.83333333333333 0.00000000000000 0.25000000000000 208.980 > 1 4 Bi 0.16666666666667 0.33333333333333 0.25000000000000 208.980 > 1 5 Bi 0.50000000000000 0.33333333333333 0.25000000000000 208.980 > 1 6 Bi 0.83333333333333 0.33333333333333 0.25000000000000 208.980 > 1 7 Bi 0.16666666666667 0.66666666666667 0.25000000000000 208.980 > 1 8 Bi 0.50000000000000 0.66666666666667 0.25000000000000 208.980 > 1 9 Bi 0.83333333333333 0.66666666666667 0.25000000000000 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.00000000000000 208.980 > 10 11 Bi 0.50000000000000 0.16666666666667 0.00000000000000 208.980 > 10 12 Bi 0.83333333333333 0.16666666666667 0.00000000000000 208.980 > 10 13 Bi 0.16666666666667 0.50000000000000 0.00000000000000 208.980 > 10 14 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 > 10 15 Bi 0.83333333333333 0.50000000000000 0.00000000000000 208.980 > 10 16 Bi 0.16666666666667 0.83333333333333 0.00000000000000 208.980 > 10 17 Bi 0.50000000000000 0.83333333333333 0.00000000000000 208.980 > 10 18 Bi 0.83333333333333 0.83333333333333 0.00000000000000 208.980 > 10 19 Bi 0.00000000000000 0.16666666666667 0.75000000000000 208.980 > 1 20 Bi 0.33333333333333 0.16666666666667 0.75000000000000 208.980 > 1 21 Bi 0.66666666666667 0.16666666666667 0.75000000000000 208.980 > 1 22 Bi 0.00000000000000 0.50000000000000 0.75000000000000 208.980 > 1 23 Bi 0.33333333333333 0.50000000000000 0.75000000000000 208.980 > 1 24 Bi 0.66666666666667 0.50000000000000 0.75000000000000 208.980 > 1 25 Bi 0.00000000000000 0.83333333333333 0.75000000000000 208.980 > 1 26 Bi 0.33333333333333 0.83333333333333 0.75000000000000 208.980 > 1 27 Bi 0.66666666666667 0.83333333333333 0.75000000000000 208.980 > 1 28 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 10 29 Bi 0.33333333333333 0.00000000000000 0.50000000000000 208.980 > 10 30 Bi 0.66666666666667 0.00000000000000 0.50000000000000 208.980 > 10 31 Bi 0.00000000000000 0.33333333333333 0.50000000000000 208.980 > 10 32 Bi 0.33333333333333 0.33333333333333 0.50000000000000 208.980 > 10 33 Bi 0.66666666666667 0.33333333333333 0.50000000000000 208.980 > 10 34 Bi 0.00000000000000 0.66666666666667 0.50000000000000 208.980 > 10 35 Bi 0.33333333333333 0.66666666666667 0.50000000000000 208.980 > 10 36 Bi 0.66666666666667 0.66666666666667 0.50000000000000 208.980 > 10 37 Na 0.00000000000000 0.16666666666667 0.25000000000000 22.990 > 37 38 Na 0.33333333333333 0.16666666666667 0.25000000000000 22.990 > 37 39 Na 0.66666666666667 0.16666666666667 0.25000000000000 22.990 > 37 40 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 37 41 Na 0.33333333333333 0.50000000000000 0.25000000000000 22.990 > 37 42 Na 0.66666666666667 0.50000000000000 0.25000000000000 22.990 > 37 43 Na 0.00000000000000 0.83333333333333 0.25000000000000 22.990 > 37 44 Na 0.33333333333333 0.83333333333333 0.25000000000000 22.990 > 37 45 Na 0.66666666666667 0.83333333333333 0.25000000000000 22.990 > 37 46 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 46 47 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 46 48 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 46 49 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 46 50 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 46 51 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 46 52 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 46 53 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 46 54 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 46 55 Na 0.16666666666667 0.00000000000000 0.75000000000000 22.990 > 37 56 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 37 57 Na 0.83333333333333 0.00000000000000 0.75000000000000 22.990 > 37 58 Na 0.16666666666667 0.33333333333333 0.75000000000000 22.990 > 37 59 Na 0.50000000000000 0.33333333333333 0.75000000000000 22.990 > 37 60 Na 0.83333333333333 0.33333333333333 0.75000000000000 22.990 > 37 61 Na 0.16666666666667 0.66666666666667 0.75000000000000 22.990 > 37 62 Na 0.50000000000000 0.66666666666667 0.75000000000000 22.990 > 37 63 Na 0.83333333333333 0.66666666666667 0.75000000000000 22.990 > 37 64 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 46 65 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 46 66 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 46 67 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 46 68 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 46 69 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 46 70 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 46 71 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 46 72 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 46 73 Se 0.16666666666667 0.00000000000000 0.00715747924502 78.960 > 73 74 Se 0.50000000000000 0.00000000000000 0.00715747924502 78.960 > 73 75 Se 0.83333333333333 0.00000000000000 0.00715747924502 78.960 > 73 76 Se 0.16666666666667 0.33333333333333 0.00715747924502 78.960 > 73 77 Se 0.50000000000000 0.33333333333333 0.00715747924502 78.960 > 73 78 Se 0.83333333333333 0.33333333333333 0.00715747924502 78.960 > 73 79 Se 0.16666666666667 0.66666666666667 0.00715747924502 78.960 > 73 80 Se 0.50000000000000 0.66666666666667 0.00715747924502 78.960 > 73 81 Se 0.83333333333333 0.66666666666667 0.00715747924502 78.960 > 73 82 Se 0.00000000000000 0.00000000000000 0.25715747924502 78.960 > 82 83 Se 0.33333333333333 0.00000000000000 0.25715747924502 78.960 > 82 84 Se 0.66666666666667 0.00000000000000 0.25715747924502 78.960 > 82 85 Se 0.00000000000000 0.33333333333333 0.25715747924502 78.960 > 82 86 Se 0.33333333333333 0.33333333333333 0.25715747924502 78.960 > 82 87 Se 0.66666666666667 0.33333333333333 0.25715747924502 78.960 > 82 88 Se 0.00000000000000 0.66666666666667 0.25715747924502 78.960 > 82 89 Se 0.33333333333333 0.66666666666667 0.25715747924502 78.960 > 82 90 Se 0.66666666666667 0.66666666666667 0.25715747924502 78.960 > 82 91 Se 0.16666666666667 0.00000000000000 0.49284252075498 78.960 > 91 92 Se 0.50000000000000 0.00000000000000 0.49284252075498 78.960 > 91 93 Se 0.83333333333333 0.00000000000000 0.49284252075498 78.960 > 91 94 Se 0.16666666666667 0.33333333333333 0.49284252075498 78.960 > 91 95 Se 0.50000000000000 0.33333333333333 0.49284252075498 78.960 > 91 96 Se 0.83333333333333 0.33333333333333 0.49284252075498 78.960 > 91 97 Se 0.16666666666667 0.66666666666667 0.49284252075498 78.960 > 91 98 Se 0.50000000000000 0.66666666666667 0.49284252075498 78.960 > 91 99 Se 0.83333333333333 0.66666666666667 0.49284252075498 78.960 > 91 100 Se 0.16666666666667 0.16666666666667 0.24284252075498 78.960 > 100 101 Se 0.50000000000000 0.16666666666667 0.24284252075498 78.960 > 100 102 Se 0.83333333333333 0.16666666666667 0.24284252075498 78.960 > 100 103 Se 0.16666666666667 0.50000000000000 0.24284252075498 78.960 > 100 104 Se 0.50000000000000 0.50000000000000 0.24284252075498 78.960 > 100 105 Se 0.83333333333333 0.50000000000000 0.24284252075498 78.960 > 100 106 Se 0.16666666666667 0.83333333333333 0.24284252075498 78.960 > 100 107 Se 0.50000000000000 0.83333333333333 0.24284252075498 78.960 > 100 108 Se 0.83333333333333 0.83333333333333 0.24284252075498 78.960 > 100 109 Se 0.00000000000000 0.16666666666667 0.50715747924502 78.960 > 73 110 Se 0.33333333333333 0.16666666666667 0.50715747924502 78.960 > 73 111 Se 0.66666666666667 0.16666666666667 0.50715747924502 78.960 > 73 112 Se 0.00000000000000 0.50000000000000 0.50715747924502 78.960 > 73 113 Se 0.33333333333333 0.50000000000000 0.50715747924502 78.960 > 73 114 Se 0.66666666666667 0.50000000000000 0.50715747924502 78.960 > 73 115 Se 0.00000000000000 0.83333333333333 0.50715747924502 78.960 > 73 116 Se 0.33333333333333 0.83333333333333 0.50715747924502 78.960 > 73 117 Se 0.66666666666667 0.83333333333333 0.50715747924502 78.960 > 73 118 Se 0.16666666666667 0.16666666666667 0.75715747924502 78.960 > 82 119 Se 0.50000000000000 0.16666666666667 0.75715747924502 78.960 > 82 120 Se 0.83333333333333 0.16666666666667 0.75715747924502 78.960 > 82 121 Se 0.16666666666667 0.50000000000000 0.75715747924502 78.960 > 82 122 Se 0.50000000000000 0.50000000000000 0.75715747924502 78.960 > 82 123 Se 0.83333333333333 0.50000000000000 0.75715747924502 78.960 > 82 124 Se 0.16666666666667 0.83333333333333 0.75715747924502 78.960 > 82 125 Se 0.50000000000000 0.83333333333333 0.75715747924502 78.960 > 82 126 Se 0.83333333333333 0.83333333333333 0.75715747924502 78.960 > 82 127 Se 0.00000000000000 0.16666666666667 0.99284252075498 78.960 > 91 128 Se 0.33333333333333 0.16666666666667 0.99284252075498 78.960 > 91 129 Se 0.66666666666667 0.16666666666667 0.99284252075498 78.960 > 91 130 Se 0.00000000000000 0.50000000000000 0.99284252075498 78.960 > 91 131 Se 0.33333333333333 0.50000000000000 0.99284252075498 78.960 > 91 132 Se 0.66666666666667 0.50000000000000 0.99284252075498 78.960 > 91 133 Se 0.00000000000000 0.83333333333333 0.99284252075498 78.960 > 91 134 Se 0.33333333333333 0.83333333333333 0.99284252075498 78.960 > 91 135 Se 0.66666666666667 0.83333333333333 0.99284252075498 78.960 > 91 136 Se 0.00000000000000 0.00000000000000 0.74284252075498 78.960 > 100 137 Se 0.33333333333333 0.00000000000000 0.74284252075498 78.960 > 100 138 Se 0.66666666666667 0.00000000000000 0.74284252075498 78.960 > 100 139 Se 0.00000000000000 0.33333333333333 0.74284252075498 78.960 > 100 140 Se 0.33333333333333 0.33333333333333 0.74284252075498 78.960 > 100 141 Se 0.66666666666667 0.33333333333333 0.74284252075498 78.960 > 100 142 Se 0.00000000000000 0.66666666666667 0.74284252075498 78.960 > 100 143 Se 0.33333333333333 0.66666666666667 0.74284252075498 78.960 > 100 144 Se 0.66666666666667 0.66666666666667 0.74284252075498 78.960 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 40.5286416 0.0000000 0.0000000 0.0000000 40.5286416 0.0000000 0.0000000 0.0000000 12.3471132 -------------------------- Born effective charges -------------------------- 1 Bi 11.3004106 0.0000000 0.0000000 0.0000000 11.3004106 0.0000000 0.0000000 0.0000000 5.2347646 2 Bi 11.3004106 0.0000000 0.0000000 0.0000000 11.3004106 0.0000000 0.0000000 0.0000000 5.2347646 3 Na 1.2453374 0.0000000 0.0000000 0.0000000 1.2453374 0.0000000 0.0000000 0.0000000 1.5777537 4 Na 1.2453374 0.0000000 0.0000000 0.0000000 1.2453374 0.0000000 0.0000000 0.0000000 1.5777537 5 Se -0.3452181 0.0000000 0.0000000 0.0000000 -12.2005300 0.0000000 0.0000000 0.0000000 -3.4062592 6 Se -12.2005300 0.0000000 0.0000000 0.0000000 -0.3452181 0.0000000 0.0000000 0.0000000 -3.4062592 7 Se -12.2005300 0.0000000 0.0000000 0.0000000 -0.3452181 0.0000000 0.0000000 0.0000000 -3.4062592 8 Se -0.3452181 0.0000000 0.0000000 0.0000000 -12.2005300 0.0000000 0.0000000 0.0000000 -3.4062592 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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 0.0100 0.0000] [ 0.0000 -0.0100 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 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 09:26:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:26:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.905259580000000 2.905259580000000 6.072723380000000 b 2.905259580000000 -2.905259580000000 6.072723380000000 c 2.905259580000000 2.905259580000000 -6.072723380000000 Atomic positions (fractional): 1 Bi 0.25000000000000 0.75000000000000 0.50000000000000 208.980 2 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 3 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 4 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 5 Se 0.00715747924502 0.50715747924502 0.50000000000000 78.960 6 Se 0.25715747924502 0.25715747924502 0.00000000000000 78.960 7 Se 0.49284252075498 0.99284252075498 0.50000000000000 78.960 8 Se 0.74284252075498 0.74284252075498 0.00000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.431557480000002 0.000000000000000 0.000000000000000 b 0.000000000000000 17.431557480000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.145446760000000 Atomic positions (fractional): 1 Bi 0.16666666666667 0.00000000000000 0.25000000000000 208.980 > 1 2 Bi 0.50000000000000 0.00000000000000 0.25000000000000 208.980 > 1 3 Bi 0.83333333333333 0.00000000000000 0.25000000000000 208.980 > 1 4 Bi 0.16666666666667 0.33333333333333 0.25000000000000 208.980 > 1 5 Bi 0.50000000000000 0.33333333333333 0.25000000000000 208.980 > 1 6 Bi 0.83333333333333 0.33333333333333 0.25000000000000 208.980 > 1 7 Bi 0.16666666666667 0.66666666666667 0.25000000000000 208.980 > 1 8 Bi 0.50000000000000 0.66666666666667 0.25000000000000 208.980 > 1 9 Bi 0.83333333333333 0.66666666666667 0.25000000000000 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.00000000000000 208.980 > 10 11 Bi 0.50000000000000 0.16666666666667 0.00000000000000 208.980 > 10 12 Bi 0.83333333333333 0.16666666666667 0.00000000000000 208.980 > 10 13 Bi 0.16666666666667 0.50000000000000 0.00000000000000 208.980 > 10 14 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 > 10 15 Bi 0.83333333333333 0.50000000000000 0.00000000000000 208.980 > 10 16 Bi 0.16666666666667 0.83333333333333 0.00000000000000 208.980 > 10 17 Bi 0.50000000000000 0.83333333333333 0.00000000000000 208.980 > 10 18 Bi 0.83333333333333 0.83333333333333 0.00000000000000 208.980 > 10 19 Bi 0.00000000000000 0.16666666666667 0.75000000000000 208.980 > 1 20 Bi 0.33333333333333 0.16666666666667 0.75000000000000 208.980 > 1 21 Bi 0.66666666666667 0.16666666666667 0.75000000000000 208.980 > 1 22 Bi 0.00000000000000 0.50000000000000 0.75000000000000 208.980 > 1 23 Bi 0.33333333333333 0.50000000000000 0.75000000000000 208.980 > 1 24 Bi 0.66666666666667 0.50000000000000 0.75000000000000 208.980 > 1 25 Bi 0.00000000000000 0.83333333333333 0.75000000000000 208.980 > 1 26 Bi 0.33333333333333 0.83333333333333 0.75000000000000 208.980 > 1 27 Bi 0.66666666666667 0.83333333333333 0.75000000000000 208.980 > 1 28 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 10 29 Bi 0.33333333333333 0.00000000000000 0.50000000000000 208.980 > 10 30 Bi 0.66666666666667 0.00000000000000 0.50000000000000 208.980 > 10 31 Bi 0.00000000000000 0.33333333333333 0.50000000000000 208.980 > 10 32 Bi 0.33333333333333 0.33333333333333 0.50000000000000 208.980 > 10 33 Bi 0.66666666666667 0.33333333333333 0.50000000000000 208.980 > 10 34 Bi 0.00000000000000 0.66666666666667 0.50000000000000 208.980 > 10 35 Bi 0.33333333333333 0.66666666666667 0.50000000000000 208.980 > 10 36 Bi 0.66666666666667 0.66666666666667 0.50000000000000 208.980 > 10 37 Na 0.00000000000000 0.16666666666667 0.25000000000000 22.990 > 37 38 Na 0.33333333333333 0.16666666666667 0.25000000000000 22.990 > 37 39 Na 0.66666666666667 0.16666666666667 0.25000000000000 22.990 > 37 40 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 37 41 Na 0.33333333333333 0.50000000000000 0.25000000000000 22.990 > 37 42 Na 0.66666666666667 0.50000000000000 0.25000000000000 22.990 > 37 43 Na 0.00000000000000 0.83333333333333 0.25000000000000 22.990 > 37 44 Na 0.33333333333333 0.83333333333333 0.25000000000000 22.990 > 37 45 Na 0.66666666666667 0.83333333333333 0.25000000000000 22.990 > 37 46 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 46 47 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 46 48 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 46 49 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 46 50 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 46 51 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 46 52 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 46 53 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 46 54 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 46 55 Na 0.16666666666667 0.00000000000000 0.75000000000000 22.990 > 37 56 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 37 57 Na 0.83333333333333 0.00000000000000 0.75000000000000 22.990 > 37 58 Na 0.16666666666667 0.33333333333333 0.75000000000000 22.990 > 37 59 Na 0.50000000000000 0.33333333333333 0.75000000000000 22.990 > 37 60 Na 0.83333333333333 0.33333333333333 0.75000000000000 22.990 > 37 61 Na 0.16666666666667 0.66666666666667 0.75000000000000 22.990 > 37 62 Na 0.50000000000000 0.66666666666667 0.75000000000000 22.990 > 37 63 Na 0.83333333333333 0.66666666666667 0.75000000000000 22.990 > 37 64 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 46 65 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 46 66 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 46 67 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 46 68 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 46 69 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 46 70 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 46 71 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 46 72 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 46 73 Se 0.16666666666667 0.00000000000000 0.00715747924502 78.960 > 73 74 Se 0.50000000000000 0.00000000000000 0.00715747924502 78.960 > 73 75 Se 0.83333333333333 0.00000000000000 0.00715747924502 78.960 > 73 76 Se 0.16666666666667 0.33333333333333 0.00715747924502 78.960 > 73 77 Se 0.50000000000000 0.33333333333333 0.00715747924502 78.960 > 73 78 Se 0.83333333333333 0.33333333333333 0.00715747924502 78.960 > 73 79 Se 0.16666666666667 0.66666666666667 0.00715747924502 78.960 > 73 80 Se 0.50000000000000 0.66666666666667 0.00715747924502 78.960 > 73 81 Se 0.83333333333333 0.66666666666667 0.00715747924502 78.960 > 73 82 Se 0.00000000000000 0.00000000000000 0.25715747924502 78.960 > 82 83 Se 0.33333333333333 0.00000000000000 0.25715747924502 78.960 > 82 84 Se 0.66666666666667 0.00000000000000 0.25715747924502 78.960 > 82 85 Se 0.00000000000000 0.33333333333333 0.25715747924502 78.960 > 82 86 Se 0.33333333333333 0.33333333333333 0.25715747924502 78.960 > 82 87 Se 0.66666666666667 0.33333333333333 0.25715747924502 78.960 > 82 88 Se 0.00000000000000 0.66666666666667 0.25715747924502 78.960 > 82 89 Se 0.33333333333333 0.66666666666667 0.25715747924502 78.960 > 82 90 Se 0.66666666666667 0.66666666666667 0.25715747924502 78.960 > 82 91 Se 0.16666666666667 0.00000000000000 0.49284252075498 78.960 > 91 92 Se 0.50000000000000 0.00000000000000 0.49284252075498 78.960 > 91 93 Se 0.83333333333333 0.00000000000000 0.49284252075498 78.960 > 91 94 Se 0.16666666666667 0.33333333333333 0.49284252075498 78.960 > 91 95 Se 0.50000000000000 0.33333333333333 0.49284252075498 78.960 > 91 96 Se 0.83333333333333 0.33333333333333 0.49284252075498 78.960 > 91 97 Se 0.16666666666667 0.66666666666667 0.49284252075498 78.960 > 91 98 Se 0.50000000000000 0.66666666666667 0.49284252075498 78.960 > 91 99 Se 0.83333333333333 0.66666666666667 0.49284252075498 78.960 > 91 100 Se 0.16666666666667 0.16666666666667 0.24284252075498 78.960 > 100 101 Se 0.50000000000000 0.16666666666667 0.24284252075498 78.960 > 100 102 Se 0.83333333333333 0.16666666666667 0.24284252075498 78.960 > 100 103 Se 0.16666666666667 0.50000000000000 0.24284252075498 78.960 > 100 104 Se 0.50000000000000 0.50000000000000 0.24284252075498 78.960 > 100 105 Se 0.83333333333333 0.50000000000000 0.24284252075498 78.960 > 100 106 Se 0.16666666666667 0.83333333333333 0.24284252075498 78.960 > 100 107 Se 0.50000000000000 0.83333333333333 0.24284252075498 78.960 > 100 108 Se 0.83333333333333 0.83333333333333 0.24284252075498 78.960 > 100 109 Se 0.00000000000000 0.16666666666667 0.50715747924502 78.960 > 73 110 Se 0.33333333333333 0.16666666666667 0.50715747924502 78.960 > 73 111 Se 0.66666666666667 0.16666666666667 0.50715747924502 78.960 > 73 112 Se 0.00000000000000 0.50000000000000 0.50715747924502 78.960 > 73 113 Se 0.33333333333333 0.50000000000000 0.50715747924502 78.960 > 73 114 Se 0.66666666666667 0.50000000000000 0.50715747924502 78.960 > 73 115 Se 0.00000000000000 0.83333333333333 0.50715747924502 78.960 > 73 116 Se 0.33333333333333 0.83333333333333 0.50715747924502 78.960 > 73 117 Se 0.66666666666667 0.83333333333333 0.50715747924502 78.960 > 73 118 Se 0.16666666666667 0.16666666666667 0.75715747924502 78.960 > 82 119 Se 0.50000000000000 0.16666666666667 0.75715747924502 78.960 > 82 120 Se 0.83333333333333 0.16666666666667 0.75715747924502 78.960 > 82 121 Se 0.16666666666667 0.50000000000000 0.75715747924502 78.960 > 82 122 Se 0.50000000000000 0.50000000000000 0.75715747924502 78.960 > 82 123 Se 0.83333333333333 0.50000000000000 0.75715747924502 78.960 > 82 124 Se 0.16666666666667 0.83333333333333 0.75715747924502 78.960 > 82 125 Se 0.50000000000000 0.83333333333333 0.75715747924502 78.960 > 82 126 Se 0.83333333333333 0.83333333333333 0.75715747924502 78.960 > 82 127 Se 0.00000000000000 0.16666666666667 0.99284252075498 78.960 > 91 128 Se 0.33333333333333 0.16666666666667 0.99284252075498 78.960 > 91 129 Se 0.66666666666667 0.16666666666667 0.99284252075498 78.960 > 91 130 Se 0.00000000000000 0.50000000000000 0.99284252075498 78.960 > 91 131 Se 0.33333333333333 0.50000000000000 0.99284252075498 78.960 > 91 132 Se 0.66666666666667 0.50000000000000 0.99284252075498 78.960 > 91 133 Se 0.00000000000000 0.83333333333333 0.99284252075498 78.960 > 91 134 Se 0.33333333333333 0.83333333333333 0.99284252075498 78.960 > 91 135 Se 0.66666666666667 0.83333333333333 0.99284252075498 78.960 > 91 136 Se 0.00000000000000 0.00000000000000 0.74284252075498 78.960 > 100 137 Se 0.33333333333333 0.00000000000000 0.74284252075498 78.960 > 100 138 Se 0.66666666666667 0.00000000000000 0.74284252075498 78.960 > 100 139 Se 0.00000000000000 0.33333333333333 0.74284252075498 78.960 > 100 140 Se 0.33333333333333 0.33333333333333 0.74284252075498 78.960 > 100 141 Se 0.66666666666667 0.33333333333333 0.74284252075498 78.960 > 100 142 Se 0.00000000000000 0.66666666666667 0.74284252075498 78.960 > 100 143 Se 0.33333333333333 0.66666666666667 0.74284252075498 78.960 > 100 144 Se 0.66666666666667 0.66666666666667 0.74284252075498 78.960 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 40.5286416 0.0000000 0.0000000 0.0000000 40.5286416 0.0000000 0.0000000 0.0000000 12.3471132 -------------------------- Born effective charges -------------------------- 1 Bi 11.3004106 0.0000000 0.0000000 0.0000000 11.3004106 0.0000000 0.0000000 0.0000000 5.2347646 2 Bi 11.3004106 0.0000000 0.0000000 0.0000000 11.3004106 0.0000000 0.0000000 0.0000000 5.2347646 3 Na 1.2453374 0.0000000 0.0000000 0.0000000 1.2453374 0.0000000 0.0000000 0.0000000 1.5777537 4 Na 1.2453374 0.0000000 0.0000000 0.0000000 1.2453374 0.0000000 0.0000000 0.0000000 1.5777537 5 Se -0.3452181 0.0000000 0.0000000 0.0000000 -12.2005300 0.0000000 0.0000000 0.0000000 -3.4062592 6 Se -12.2005300 0.0000000 0.0000000 0.0000000 -0.3452181 0.0000000 0.0000000 0.0000000 -3.4062592 7 Se -12.2005300 0.0000000 0.0000000 0.0000000 -0.3452181 0.0000000 0.0000000 0.0000000 -3.4062592 8 Se -0.3452181 0.0000000 0.0000000 0.0000000 -12.2005300 0.0000000 0.0000000 0.0000000 -3.4062592 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 72 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.70, Number of G-points: 297, Lambda: 0.41 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 -0.000 0.000) 0.000 1.337 ( 0.000 -0.000 0.000) 0.000 1.842 ( 0.000 0.000 0.000) 0.000 1.842 ( 0.000 0.000 -0.000) 0.000 2.001 ( 0.000 -0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.186 ( 0.000 0.000 0.000) 0.000 2.700 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 -0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 3.169 ( 0.000 0.000 0.000) 0.000 3.169 ( -0.000 -0.000 -0.000) 0.000 3.187 ( -0.000 0.000 0.000) 0.000 3.345 ( 0.000 0.000 0.000) 0.000 3.732 ( 0.000 0.000 0.000) 0.000 3.796 ( -0.000 0.000 0.000) 0.000 4.038 ( -0.000 -0.000 0.000) 0.000 5.889 ( -0.000 0.000 0.000) 0.000 5.889 ( -0.000 -0.000 -0.000) 0.000 5.963 ( 0.000 0.000 0.000) 0.000 5.963 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 10.434 10.434 0.000) 14.756 0.734 ( 18.396 18.396 0.000) 26.016 1.051 ( 25.893 25.893 0.000) 36.618 1.484 ( 7.171 7.171 0.000) 10.142 1.611 ( 12.002 12.002 0.000) 16.973 2.007 ( -0.541 -0.541 0.000) 0.764 2.043 ( 8.831 8.831 0.000) 12.489 2.118 ( 12.554 12.554 0.000) 17.755 2.319 ( 7.763 7.763 0.000) 10.978 2.350 ( 8.162 8.162 0.000) 11.543 2.789 ( 3.800 3.800 0.000) 5.374 2.952 ( 6.652 6.652 0.000) 9.407 3.251 ( 5.263 5.263 0.000) 7.443 3.374 ( 1.484 1.484 0.000) 2.098 3.380 ( 9.091 9.091 0.000) 12.857 3.456 ( 10.454 10.454 0.000) 14.785 3.789 ( -0.253 -0.253 0.000) 0.358 3.846 ( 8.366 8.366 0.000) 11.832 4.008 ( -1.172 -1.172 0.000) 1.657 5.432 ( -10.900 -10.900 0.000) 15.415 5.856 ( -1.865 -1.865 0.000) 2.637 5.913 ( -2.484 -2.484 0.000) 3.513 5.927 ( -1.871 -1.871 0.000) 2.647 6.075 ( -1.986 -1.986 0.000) 2.809 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 10.936 10.936 0.000) 15.465 1.387 ( 15.254 15.254 0.000) 21.573 1.836 ( 10.647 10.647 0.000) 15.057 1.942 ( 20.580 20.580 0.000) 29.105 2.011 ( 1.707 1.707 0.000) 2.414 2.116 ( 13.887 13.887 0.000) 19.639 2.400 ( 9.050 9.050 0.000) 12.799 2.614 ( 4.598 4.598 0.000) 6.503 2.699 ( 16.666 16.666 0.000) 23.570 2.724 ( 12.777 12.777 0.000) 18.069 2.941 ( 4.066 4.066 0.000) 5.751 3.424 ( 2.426 2.426 0.000) 3.431 3.494 ( 6.348 6.348 0.000) 8.978 3.578 ( 21.352 21.352 0.000) 30.196 3.708 ( 4.508 4.508 0.000) 6.376 3.809 ( 2.623 2.623 0.000) 3.710 3.866 ( 15.118 15.118 0.000) 21.380 3.980 ( -0.113 -0.113 0.000) 0.159 4.391 ( 15.731 15.731 0.000) 22.247 5.026 ( -6.942 -6.942 0.000) 9.817 5.745 ( -3.676 -3.676 0.000) 5.199 5.792 ( -3.442 -3.442 0.000) 4.867 5.819 ( -3.695 -3.695 0.000) 5.225 5.993 ( -2.939 -2.939 0.000) 4.157 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 9.417 9.417 0.000) 13.317 1.746 ( 2.292 2.292 0.000) 3.242 2.244 ( 9.712 9.712 0.000) 13.735 2.259 ( 11.181 11.181 0.000) 15.812 2.635 ( 15.635 15.635 0.000) 22.111 2.657 ( 13.776 13.776 0.000) 19.482 2.703 ( 6.437 6.437 0.000) 9.103 2.714 ( 1.164 1.164 0.000) 1.647 3.102 ( 4.263 4.263 0.000) 6.029 3.221 ( 11.966 11.966 0.000) 16.923 3.291 ( 12.898 12.898 0.000) 18.241 3.415 ( -1.693 -1.693 0.000) 2.394 3.698 ( 4.222 4.222 0.000) 5.971 3.865 ( 3.775 3.775 0.000) 5.339 3.869 ( 2.002 2.002 0.000) 2.831 3.992 ( 0.527 0.527 0.000) 0.745 4.423 ( 13.002 13.002 0.000) 18.388 4.490 ( 19.311 19.311 0.000) 27.310 4.877 ( 9.338 9.338 0.000) 13.205 4.985 ( 3.440 3.440 0.000) 4.865 5.626 ( -1.757 -1.757 0.000) 2.485 5.659 ( -4.355 -4.355 0.000) 6.160 5.683 ( -1.942 -1.942 0.000) 2.746 5.831 ( -5.331 -5.331 0.000) 7.539 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 6.778 6.778 0.000) 9.586 1.700 ( -3.583 -3.583 0.000) 5.068 2.513 ( 4.057 4.057 0.000) 5.737 2.561 ( 2.073 2.073 0.000) 2.931 2.800 ( 3.936 3.936 0.000) 5.566 2.860 ( 1.458 1.458 0.000) 2.062 3.078 ( 6.751 6.751 0.000) 9.548 3.085 ( 6.635 6.635 0.000) 9.383 3.246 ( 2.967 2.967 0.000) 4.197 3.336 ( -2.117 -2.117 0.000) 2.994 3.552 ( 4.724 4.724 0.000) 6.680 3.592 ( 2.701 2.701 0.000) 3.819 3.827 ( 2.568 2.568 0.000) 3.632 3.890 ( -0.733 -0.733 0.000) 1.037 4.000 ( 2.638 2.638 0.000) 3.731 4.021 ( 0.904 0.904 0.000) 1.278 4.828 ( 7.782 7.782 0.000) 11.006 4.932 ( 3.672 3.672 0.000) 5.193 5.122 ( 3.583 3.583 0.000) 5.067 5.132 ( 2.704 2.704 0.000) 3.824 5.535 ( -1.139 -1.139 0.000) 1.611 5.615 ( 0.513 0.513 0.000) 0.725 5.622 ( -4.938 -4.938 0.000) 6.983 5.638 ( -0.719 -0.719 0.000) 1.017 ======================= Grid point 9 (6/75) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 0.000 -12.923 -5.809) 14.168 0.889 ( 0.000 -9.289 -23.711) 25.466 1.447 ( 0.000 -4.726 1.582) 4.984 1.625 ( 0.000 -33.623 1.096) 33.641 1.883 ( 0.000 -4.175 3.276) 5.306 1.892 ( 0.000 -21.000 2.104) 21.105 2.073 ( 0.000 -2.037 -1.747) 2.683 2.155 ( 0.000 -7.060 -1.881) 7.306 2.516 ( 0.000 -24.033 -1.009) 24.054 2.704 ( 0.000 -19.383 0.951) 19.406 2.822 ( -0.000 2.768 -0.553) 2.823 2.944 ( 0.000 -7.455 -7.068) 10.273 3.120 ( -0.000 2.313 0.045) 2.314 3.290 ( 0.000 -8.512 6.779) 10.881 3.323 ( 0.000 -5.864 4.169) 7.195 3.563 ( 0.000 -5.142 6.073) 7.957 3.899 ( 0.000 -1.695 -3.821) 4.180 3.964 ( 0.000 -3.074 2.820) 4.171 4.251 ( 0.000 -27.795 -3.071) 27.965 5.199 ( -0.000 15.682 4.956) 16.446 5.795 ( -0.000 8.103 0.351) 8.111 5.879 ( -0.000 0.309 0.226) 0.383 5.963 ( -0.000 0.120 -0.208) 0.240 5.969 ( -0.000 5.181 1.770) 5.475 ======================= Grid point 10 (7/75) ======================= q-point: (-0.24 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 4.902 -4.902 -25.194) 26.130 0.789 ( 16.787 -16.787 -5.057) 24.273 1.079 ( 23.709 -23.709 -3.348) 33.697 1.485 ( 7.847 -7.847 -0.277) 11.100 1.561 ( 9.839 -9.839 4.141) 14.517 1.992 ( 6.041 -6.041 1.865) 8.744 2.038 ( 9.594 -9.594 0.622) 13.582 2.158 ( 8.123 -8.123 -2.803) 11.825 2.286 ( 8.576 -8.576 2.157) 12.318 2.355 ( 8.080 -8.080 0.498) 11.438 2.845 ( 4.758 -4.758 -4.694) 8.205 2.971 ( 7.017 -7.017 -1.661) 10.061 3.191 ( 4.752 -4.752 5.108) 8.442 3.265 ( 2.216 -2.216 6.975) 7.647 3.367 ( 9.416 -9.416 1.070) 13.359 3.435 ( 6.426 -6.426 2.618) 9.458 3.721 ( 8.971 -8.971 1.598) 12.787 3.957 ( -1.360 1.360 4.909) 5.272 3.990 ( 3.135 -3.135 -7.789) 8.963 5.331 ( -7.563 7.563 9.238) 14.133 5.851 ( -1.905 1.905 0.430) 2.728 5.908 ( -2.517 2.517 0.549) 3.602 5.931 ( -1.846 1.846 -0.347) 2.633 6.036 ( 0.470 -0.470 2.790) 2.868 ======================= Grid point 12 (8/75) ======================= q-point: (-0.24 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 9.283 5.717 -14.096) 17.820 1.169 ( 7.916 18.373 -5.836) 20.840 1.647 ( 2.824 12.327 1.233) 12.707 1.964 ( 4.882 0.986 1.336) 5.156 2.108 ( 4.714 9.737 2.488) 11.101 2.217 ( 4.434 8.827 -1.027) 9.932 2.381 ( 15.847 8.703 -0.562) 18.089 2.471 ( 15.668 5.558 -1.070) 16.659 2.959 ( 16.497 1.841 0.726) 16.615 3.006 ( 11.112 1.611 -1.418) 11.317 3.078 ( 11.089 6.170 -2.186) 12.877 3.206 ( 5.060 28.951 -1.573) 29.432 3.341 ( 0.499 15.836 2.646) 16.063 3.409 ( 1.701 10.532 2.286) 10.910 3.549 ( 10.762 2.543 1.273) 11.131 3.716 ( 8.475 1.965 4.381) 9.741 3.924 ( 1.570 0.868 -2.484) 3.064 4.049 ( 6.856 -1.393 0.429) 7.010 4.713 ( 16.681 0.913 -1.015) 16.736 4.892 ( -10.281 0.070 0.397) 10.289 5.628 ( -8.836 0.518 0.235) 8.854 5.761 ( -4.655 -4.579 0.445) 6.545 5.903 ( -2.983 -0.458 0.907) 3.151 5.929 ( -1.475 -2.224 -0.418) 2.702 ======================= Grid point 13 (9/75) ======================= q-point: (-0.24 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 6.646 5.303 -10.422) 13.450 1.646 ( 1.377 14.748 -0.376) 14.817 2.000 ( 2.862 18.571 -0.371) 18.794 2.107 ( -1.180 14.940 -2.969) 15.278 2.378 ( 0.230 13.158 1.857) 13.291 2.480 ( -0.416 13.884 -1.868) 14.015 2.759 ( 5.327 10.068 -0.002) 11.390 2.790 ( 6.366 3.933 1.550) 7.642 3.120 ( 1.913 3.383 -1.668) 4.229 3.281 ( 7.268 1.892 2.477) 7.908 3.336 ( 6.635 2.514 2.030) 7.380 3.446 ( 3.046 0.618 -0.189) 3.114 3.711 ( 4.519 3.766 0.576) 5.910 3.824 ( 4.056 5.566 2.068) 7.191 3.883 ( -1.035 5.598 -0.926) 5.768 4.021 ( 2.393 20.357 -1.046) 20.524 4.100 ( 2.126 20.508 -1.399) 20.665 4.178 ( 4.275 16.640 2.303) 17.334 4.875 ( -0.306 7.564 0.237) 7.574 4.954 ( 4.425 3.503 -0.542) 5.669 5.519 ( -3.864 1.466 0.186) 4.137 5.628 ( -1.985 -0.897 0.189) 2.186 5.807 ( -2.949 -3.577 0.017) 4.636 5.824 ( 0.115 -6.439 0.104) 6.441 ======================= Grid point 14 (10/75) ======================= q-point: ( 0.76 -0.01 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 3.145 5.862 -4.948) 8.291 1.706 ( -3.968 -0.723 -2.548) 4.771 2.390 ( -3.526 17.571 -2.215) 18.058 2.442 ( -1.316 14.333 -4.545) 15.094 2.579 ( -5.913 12.236 1.154) 13.638 2.677 ( -5.756 11.860 -2.122) 13.353 2.893 ( -2.342 5.606 4.571) 7.603 3.011 ( 0.893 8.424 3.250) 9.073 3.211 ( -0.786 4.971 0.424) 5.050 3.303 ( -2.888 -0.460 -1.927) 3.502 3.411 ( -7.773 4.069 0.802) 8.811 3.502 ( -2.512 7.202 1.788) 7.834 3.781 ( -2.751 2.442 -0.739) 3.752 3.848 ( -5.636 3.256 -1.708) 6.729 3.906 ( -2.659 1.901 3.986) 5.154 4.057 ( 0.389 -1.738 -1.032) 2.059 4.574 ( -2.345 21.405 0.197) 21.534 4.686 ( -6.222 19.536 -0.309) 20.506 5.012 ( -2.345 7.419 -0.035) 7.781 5.056 ( -2.622 4.672 0.202) 5.361 5.529 ( 2.223 0.642 -0.172) 2.320 5.617 ( -1.281 -1.702 -0.241) 2.144 5.686 ( 2.039 -4.475 0.503) 4.944 5.742 ( 3.238 -4.978 0.137) 5.940 ======================= Grid point 20 (11/75) ======================= q-point: (-0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 0.000 -2.726 -1.775) 3.253 1.495 ( 0.000 -2.431 -3.558) 4.309 1.521 ( 0.000 -1.054 0.944) 1.415 1.978 ( 0.000 -2.133 3.071) 3.739 1.993 ( 0.000 -2.743 1.278) 3.026 2.156 ( 0.000 -0.150 -0.730) 0.745 2.585 ( 0.000 -7.452 0.945) 7.512 2.643 ( 0.000 -6.341 0.001) 6.341 2.749 ( -0.000 1.015 -0.334) 1.068 3.035 ( -0.000 1.067 0.091) 1.071 3.080 ( 0.000 -2.450 0.901) 2.610 3.235 ( 0.000 -3.527 -3.427) 4.918 3.318 ( 0.000 -2.300 -1.165) 2.578 3.434 ( 0.000 -7.834 1.314) 7.943 3.711 ( 0.000 -5.528 0.064) 5.528 3.889 ( 0.000 -8.441 -2.721) 8.868 3.934 ( 0.000 -2.486 3.905) 4.629 4.187 ( 0.000 -3.000 -1.180) 3.224 4.721 ( -0.000 4.022 -0.737) 4.089 4.906 ( 0.000 -2.378 -0.298) 2.397 5.490 ( -0.000 3.935 -0.195) 3.939 5.648 ( -0.000 5.599 0.815) 5.658 5.867 ( -0.000 0.070 0.066) 0.097 5.962 ( -0.000 0.066 -0.062) 0.091 ======================= Grid point 21 (12/75) ======================= q-point: (-0.47 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 17.927 -5.783 -3.597) 19.177 1.396 ( 1.314 -5.073 -6.089) 8.033 1.635 ( 12.804 -4.621 -0.539) 13.623 1.897 ( 3.283 -6.578 5.600) 9.242 2.054 ( 10.527 -5.023 2.384) 11.905 2.222 ( 6.712 -6.725 1.192) 9.576 2.399 ( 11.589 -13.849 -0.015) 18.058 2.463 ( 5.034 -14.560 -0.069) 15.406 2.956 ( 1.204 -14.081 -1.433) 14.205 3.055 ( 2.866 -13.958 -2.472) 14.462 3.117 ( 13.603 -7.970 -0.837) 15.788 3.233 ( 17.326 -4.796 -1.739) 18.062 3.280 ( 5.622 -2.758 2.064) 6.593 3.379 ( 19.931 -1.481 1.377) 20.033 3.596 ( 4.175 -7.582 -2.931) 9.138 3.646 ( 2.496 -13.978 -0.785) 14.221 3.847 ( 0.539 -5.042 6.729) 8.426 4.103 ( -0.660 -4.101 -2.753) 4.983 4.742 ( 0.861 -13.527 -1.672) 13.657 4.880 ( 0.105 5.750 0.688) 5.792 5.623 ( 0.249 8.393 0.151) 8.398 5.749 ( -3.743 5.237 0.651) 6.470 5.882 ( -0.621 2.383 1.035) 2.672 5.938 ( -2.244 1.214 -0.378) 2.580 ======================= Grid point 22 (13/75) ======================= q-point: (-0.47 -0.03 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 5.144 -5.144 -8.975) 11.553 1.450 ( 12.309 -12.309 -1.650) 17.486 1.772 ( 9.314 -9.314 4.505) 13.921 1.864 ( 17.373 -17.373 2.791) 24.727 1.926 ( 11.800 -11.800 -3.140) 16.981 2.202 ( 7.847 -7.847 6.379) 12.801 2.475 ( 9.935 -9.935 -3.760) 14.545 2.614 ( 13.285 -13.285 2.435) 18.945 2.696 ( 13.726 -13.726 0.108) 19.411 2.701 ( 9.456 -9.456 -2.913) 13.686 3.110 ( 3.363 -3.363 -1.721) 5.057 3.284 ( 2.451 -2.451 1.030) 3.615 3.434 ( 8.069 -8.069 -5.152) 12.520 3.464 ( 6.871 -6.871 3.408) 10.297 3.655 ( 20.011 -20.011 -1.925) 28.365 3.779 ( 4.317 -4.317 6.132) 8.653 3.859 ( 12.563 -12.563 2.984) 18.016 4.021 ( 2.965 -2.965 -1.568) 4.476 4.498 ( 12.705 -12.705 -4.966) 18.641 4.936 ( -2.932 2.932 3.820) 5.638 5.729 ( -3.616 3.616 0.539) 5.142 5.767 ( -3.635 3.635 1.067) 5.251 5.842 ( -3.358 3.358 -1.118) 4.879 5.968 ( -2.359 2.359 1.138) 3.525 ======================= Grid point 25 (14/75) ======================= q-point: ( 0.53 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( -2.275 16.669 1.367) 16.879 1.462 ( -1.782 0.714 1.762) 2.606 1.704 ( -2.074 14.562 1.088) 14.749 1.972 ( -1.699 0.972 -2.923) 3.517 2.110 ( -1.672 10.927 -1.087) 11.107 2.262 ( -0.087 9.959 0.434) 9.969 2.637 ( -7.356 5.387 -2.054) 9.346 2.669 ( -5.419 3.071 1.521) 6.411 3.067 ( -1.390 6.532 -0.075) 6.679 3.198 ( -5.012 19.615 -1.830) 20.327 3.250 ( 0.390 19.245 2.980) 19.479 3.290 ( -2.664 4.487 1.444) 5.414 3.390 ( -1.656 18.878 0.918) 18.972 3.436 ( -6.841 1.411 -1.900) 7.239 3.727 ( -5.037 2.447 0.252) 5.606 3.878 ( -7.827 -0.716 2.422) 8.225 3.930 ( -2.108 -0.041 -3.732) 4.287 4.169 ( -2.538 -1.767 1.181) 3.310 4.762 ( 2.760 4.211 0.558) 5.065 4.918 ( -2.750 1.415 0.326) 3.110 5.496 ( 3.863 0.701 0.105) 3.928 5.639 ( 4.433 -0.791 -0.537) 4.535 5.852 ( 0.712 -1.640 -0.266) 1.808 5.926 ( 0.238 -3.655 0.179) 3.667 ======================= Grid point 26 (15/75) ======================= q-point: ( 0.53 -0.03 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( -4.816 4.530 6.871) 9.536 1.590 ( -4.222 14.176 -0.659) 14.806 1.907 ( -6.637 16.620 -0.976) 17.923 2.092 ( -4.910 17.582 -0.936) 18.278 2.233 ( -13.733 8.582 -2.320) 16.359 2.385 ( -9.469 9.120 -4.521) 13.902 2.606 ( -7.642 9.081 2.122) 12.057 2.689 ( -3.252 16.015 2.459) 16.526 2.995 ( -14.281 3.696 -0.041) 14.751 3.083 ( -18.747 2.764 1.421) 19.002 3.186 ( -5.583 2.063 2.580) 6.487 3.323 ( -1.842 1.907 -1.920) 3.273 3.583 ( -8.202 6.686 1.720) 10.721 3.624 ( -9.766 3.415 -1.090) 10.403 3.826 ( -2.866 4.440 -5.026) 7.293 3.972 ( -8.295 28.837 1.091) 30.026 3.998 ( -6.956 22.352 -1.314) 23.446 4.103 ( -3.700 4.619 2.623) 6.473 4.783 ( -12.876 3.955 1.620) 13.567 4.905 ( 0.274 2.645 -0.639) 2.735 5.627 ( 6.975 -0.168 -0.653) 7.008 5.684 ( 3.703 -2.710 -0.004) 4.589 5.811 ( 0.710 -6.002 0.074) 6.044 5.898 ( 4.410 -2.530 -0.402) 5.100 ======================= Grid point 29 (16/75) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -0.000 9.933 3.777) 10.627 1.083 ( -0.000 10.348 19.074) 21.700 1.522 ( -0.000 2.776 -1.560) 3.184 1.972 ( -0.000 4.564 -3.134) 5.537 1.991 ( -0.000 5.729 -2.591) 6.288 2.108 ( -0.000 1.389 2.077) 2.499 2.307 ( -0.000 20.275 -0.437) 20.280 2.423 ( -0.000 18.450 1.276) 18.494 2.771 ( 0.000 -2.307 0.519) 2.365 2.946 ( -0.000 17.846 -0.690) 17.859 3.006 ( -0.000 10.343 2.645) 10.676 3.073 ( 0.000 -2.408 -0.099) 2.410 3.105 ( -0.000 12.153 3.665) 12.693 3.384 ( -0.000 3.518 -5.294) 6.356 3.529 ( -0.000 11.583 -1.388) 11.666 3.702 ( -0.000 9.600 -4.369) 10.547 3.917 ( -0.000 1.711 2.772) 3.258 4.063 ( -0.000 7.213 -0.864) 7.264 4.706 ( -0.000 16.555 1.047) 16.588 4.895 ( 0.000 -13.806 -0.400) 13.812 5.623 ( 0.000 -9.131 -0.161) 9.132 5.831 ( 0.000 -8.890 -1.149) 8.964 5.873 ( 0.000 -0.302 -0.143) 0.334 5.961 ( 0.000 -0.063 0.131) 0.146 ======================= Grid point 30 (17/75) ======================= q-point: ( 0.29 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 10.949 5.674 5.494) 13.500 1.303 ( 9.478 5.942 8.820) 14.246 1.680 ( 13.136 0.615 -0.067) 13.151 1.996 ( 0.335 -1.268 0.860) 1.569 2.140 ( 10.400 -0.793 -1.843) 10.591 2.241 ( 10.130 0.871 1.489) 10.276 2.602 ( 5.661 5.415 1.538) 7.984 2.716 ( 3.230 6.730 -1.231) 7.566 3.067 ( 4.356 2.404 -0.146) 4.977 3.196 ( 25.523 0.986 1.598) 25.592 3.251 ( 9.427 6.957 -3.200) 12.145 3.321 ( 12.829 4.584 -2.996) 13.949 3.375 ( 18.008 3.342 0.247) 18.317 3.451 ( 1.464 2.678 0.708) 3.133 3.707 ( 1.621 4.912 0.783) 5.231 3.859 ( -0.632 4.218 -0.359) 4.280 3.966 ( 0.487 2.378 1.002) 2.626 4.181 ( -2.348 5.142 -2.317) 6.109 4.756 ( 4.511 -2.307 0.068) 5.067 4.908 ( 1.425 3.692 0.553) 3.996 5.495 ( 0.915 -3.966 0.051) 4.070 5.651 ( -1.259 -5.091 -0.549) 5.273 5.855 ( -1.463 -1.329 -0.051) 1.977 5.924 ( -3.717 0.140 -0.009) 3.720 ======================= Grid point 31 (18/75) ======================= q-point: (-0.71 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 5.095 3.004 6.747) 8.973 1.637 ( 11.194 -2.274 0.304) 11.426 2.022 ( 14.350 -4.221 2.388) 15.147 2.045 ( 22.725 -1.360 2.468) 22.899 2.352 ( 13.536 -2.960 -0.378) 13.861 2.448 ( 10.971 -3.934 2.759) 11.977 2.777 ( 9.728 -3.178 -2.982) 10.659 2.802 ( 8.263 -4.285 0.525) 9.323 3.136 ( 2.745 -0.192 -1.623) 3.195 3.316 ( -0.418 -2.234 0.296) 2.292 3.384 ( 0.670 -7.933 -0.882) 8.010 3.393 ( 3.314 -3.724 -2.731) 5.684 3.711 ( 6.236 -4.544 0.608) 7.740 3.808 ( 0.914 -6.629 0.686) 6.727 3.850 ( 8.620 -2.351 -1.582) 9.074 4.018 ( 20.611 -2.270 1.399) 20.783 4.111 ( 22.043 -1.617 0.480) 22.107 4.195 ( 13.441 -1.892 -1.876) 13.703 4.877 ( 6.427 -0.116 -0.266) 6.433 4.971 ( 3.799 -2.308 -0.133) 4.447 5.514 ( 0.921 3.242 -0.019) 3.370 5.627 ( -0.128 1.958 -0.137) 1.967 5.782 ( -4.526 0.583 0.614) 4.604 5.845 ( -5.368 1.667 -0.538) 5.646 ======================= Grid point 33 (19/75) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 3.042 -3.041 1.170) 4.457 1.629 ( 2.641 -2.640 5.485) 6.635 2.269 ( 12.855 -12.854 -0.400) 18.184 2.328 ( 10.419 -10.418 3.731) 15.199 2.410 ( 10.603 -10.602 3.208) 15.333 2.460 ( 14.252 -14.252 1.422) 20.205 2.832 ( 5.060 -5.060 -4.174) 8.284 2.970 ( 6.718 -6.717 0.759) 9.530 3.147 ( 6.995 -6.995 -0.841) 9.928 3.149 ( 8.095 -8.095 -4.874) 12.442 3.312 ( 2.787 -2.787 3.050) 4.984 3.379 ( 7.606 -7.606 -2.594) 11.064 3.695 ( 4.340 -4.341 2.048) 6.471 3.718 ( 6.958 -6.958 0.004) 9.840 3.852 ( 2.791 -2.790 -4.804) 6.217 4.058 ( -0.015 0.015 2.370) 2.371 4.436 ( 14.630 -14.631 -0.356) 20.694 4.457 ( 17.110 -17.110 0.623) 24.205 4.931 ( 6.921 -6.921 -1.130) 9.853 4.963 ( 4.745 -4.745 0.511) 6.730 5.595 ( -2.529 2.529 0.082) 3.578 5.619 ( -2.484 2.484 1.153) 3.697 5.742 ( -3.495 3.495 -2.179) 5.401 5.815 ( -4.054 4.054 1.031) 5.825 ======================= Grid point 38 (20/75) ======================= q-point: ( 0.29 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -8.692 5.232 20.175) 22.582 1.005 ( -9.174 22.913 5.171) 25.218 1.578 ( -4.312 12.660 -1.146) 13.423 1.673 ( -30.050 6.127 -1.084) 30.688 1.854 ( -15.452 0.493 -4.185) 16.016 2.114 ( -8.313 3.442 3.788) 9.762 2.122 ( -5.149 17.229 -0.369) 17.986 2.321 ( -1.581 15.811 0.028) 15.889 2.533 ( -24.104 2.327 0.344) 24.218 2.693 ( -19.513 -1.115 -0.472) 19.551 2.952 ( -5.470 3.763 5.607) 8.690 3.102 ( -6.297 22.631 2.032) 23.578 3.310 ( -2.817 3.112 -6.575) 7.800 3.337 ( -9.865 5.247 -3.629) 11.748 3.393 ( -0.047 19.559 -1.084) 19.589 3.585 ( -5.566 3.212 -5.687) 8.582 3.906 ( -1.915 0.767 4.013) 4.512 3.951 ( -3.003 -1.173 -2.701) 4.206 4.270 ( -26.340 2.646 3.105) 26.654 5.126 ( 12.778 -6.463 -4.147) 14.908 5.792 ( 7.222 -0.549 -0.628) 7.270 5.821 ( 2.656 -3.673 -0.029) 4.532 5.920 ( 0.237 -4.001 -0.062) 4.008 6.002 ( 3.700 1.069 -1.008) 3.981 ======================= Grid point 40 (21/75) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( -0.000 14.318 0.000) 14.318 0.337 ( -0.000 17.010 0.000) 17.010 0.857 ( -0.000 43.742 0.000) 43.742 1.376 ( -0.000 3.784 0.000) 3.784 1.522 ( -0.000 17.690 0.000) 17.690 1.863 ( -0.000 2.183 0.000) 2.183 2.015 ( -0.000 1.425 0.000) 1.425 2.065 ( -0.000 20.035 0.000) 20.035 2.105 ( 0.000 -1.848 -0.000) 1.848 2.379 ( -0.000 15.194 0.000) 15.194 2.749 ( -0.000 4.642 0.000) 4.642 2.862 ( 0.000 -1.812 -0.000) 1.812 3.156 ( 0.000 -1.321 -0.000) 1.321 3.220 ( -0.000 4.705 0.000) 4.705 3.359 ( -0.000 1.625 0.000) 1.625 3.428 ( -0.000 20.544 0.000) 20.544 3.790 ( -0.000 9.019 0.000) 9.019 3.791 ( 0.000 -0.394 -0.000) 0.394 4.022 ( 0.000 -1.326 -0.000) 1.326 5.549 ( 0.000 -10.668 -0.000) 10.668 5.887 ( 0.000 -0.222 -0.000) 0.222 5.920 ( 0.000 -4.399 -0.000) 4.399 5.962 ( 0.000 -0.070 -0.000) 0.070 6.091 ( 0.000 -4.434 -0.000) 4.434 ======================= Grid point 41 (22/75) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 6.890 13.723 -0.000) 15.355 0.961 ( 25.804 9.542 -0.000) 27.512 1.589 ( 12.096 4.711 -0.000) 12.981 1.685 ( 6.181 32.391 0.000) 32.976 1.948 ( 4.416 18.633 -0.000) 19.149 2.015 ( -1.200 2.753 0.000) 3.003 2.128 ( 16.034 6.072 -0.000) 17.146 2.317 ( 16.754 0.148 -0.000) 16.755 2.530 ( 3.146 24.460 0.000) 24.661 2.703 ( -1.554 19.578 0.000) 19.640 2.877 ( 2.502 5.058 -0.000) 5.643 3.078 ( 23.770 6.149 -0.000) 24.552 3.381 ( 17.671 3.835 -0.000) 18.083 3.402 ( 10.353 4.128 -0.000) 11.146 3.420 ( 0.973 3.117 -0.000) 3.266 3.684 ( 2.314 6.752 -0.000) 7.137 3.789 ( 0.235 0.548 -0.000) 0.596 3.998 ( -1.157 0.950 0.000) 1.497 4.238 ( 2.624 28.315 0.000) 28.436 5.171 ( -7.300 -15.352 0.000) 16.999 5.799 ( 0.086 -7.919 -0.000) 7.919 5.821 ( -4.296 -2.007 0.000) 4.742 5.921 ( -4.064 -0.034 0.000) 4.064 6.013 ( 0.740 -4.420 -0.000) 4.481 ======================= Grid point 42 (23/75) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 8.490 11.455 -0.000) 14.258 1.570 ( 18.869 5.749 -0.000) 19.725 1.971 ( 17.718 4.412 -0.000) 18.259 2.028 ( 8.095 1.534 -0.000) 8.239 2.365 ( 12.974 7.506 -0.000) 14.989 2.373 ( 10.414 15.127 -0.000) 18.365 2.566 ( 10.233 11.635 -0.000) 15.495 2.622 ( 9.620 4.187 -0.000) 10.491 3.013 ( 4.352 6.044 -0.000) 7.448 3.062 ( 3.293 17.209 0.000) 17.521 3.092 ( 6.669 18.378 -0.000) 19.550 3.441 ( -0.956 -0.133 0.000) 0.965 3.623 ( 3.550 6.680 -0.000) 7.565 3.784 ( 6.861 3.900 -0.000) 7.892 3.815 ( 6.136 4.531 -0.000) 7.627 3.924 ( 23.465 5.792 -0.000) 24.169 4.025 ( 25.431 4.347 -0.000) 25.800 4.056 ( 5.758 9.366 -0.000) 10.994 4.745 ( 4.051 16.426 -0.000) 16.918 4.921 ( 2.680 -3.901 -0.000) 4.733 5.648 ( 1.133 -8.271 -0.000) 8.348 5.681 ( -3.802 -3.030 0.000) 4.862 5.815 ( -6.970 0.484 0.000) 6.987 5.906 ( -2.328 -5.714 0.000) 6.170 ======================= Grid point 43 (24/75) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 7.842 7.898 -0.000) 11.130 1.742 ( -0.356 -2.036 -0.000) 2.067 2.364 ( 12.689 3.517 -0.000) 13.168 2.386 ( 17.114 2.323 -0.000) 17.271 2.677 ( 10.078 -1.453 -0.000) 10.182 2.695 ( 14.531 -1.844 -0.000) 14.647 2.906 ( 8.217 7.648 -0.000) 11.226 2.945 ( 6.904 9.864 -0.000) 12.040 3.175 ( 4.578 3.553 -0.000) 5.795 3.372 ( -1.306 -2.076 0.000) 2.453 3.437 ( 5.660 8.117 -0.000) 9.895 3.465 ( 7.581 2.919 -0.000) 8.124 3.783 ( 2.239 3.915 -0.000) 4.510 3.879 ( 1.604 -0.804 -0.000) 1.794 3.936 ( 3.431 3.175 -0.000) 4.675 4.031 ( -2.529 2.045 0.000) 3.252 4.563 ( 20.387 3.348 -0.000) 20.660 4.706 ( 21.035 4.235 -0.000) 21.457 5.030 ( 7.309 0.751 -0.000) 7.347 5.031 ( 5.075 5.229 -0.000) 7.287 5.546 ( 0.639 -4.041 -0.000) 4.091 5.618 ( -0.401 0.893 0.000) 0.978 5.704 ( -5.876 1.661 0.000) 6.106 5.719 ( -5.045 -5.556 0.000) 7.505 ======================= Grid point 44 (25/75) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( -4.594 -5.853 0.000) 7.440 1.609 ( 5.853 4.594 -0.000) 7.440 2.533 ( 2.582 -4.020 -0.000) 4.778 2.533 ( 4.021 -2.583 -0.000) 4.779 2.811 ( 4.828 -5.423 -0.000) 7.261 2.811 ( 5.423 -4.827 -0.000) 7.260 3.108 ( 3.322 -4.031 0.000) 5.224 3.109 ( 4.030 -3.321 0.000) 5.222 3.292 ( -1.671 -2.286 0.000) 2.832 3.292 ( 2.286 1.672 -0.000) 2.832 3.562 ( 4.416 -4.521 0.000) 6.320 3.562 ( 4.521 -4.416 0.000) 6.320 3.855 ( 0.396 -2.476 0.000) 2.508 3.855 ( 2.477 -0.397 0.000) 2.509 4.017 ( 1.042 -1.302 0.000) 1.668 4.017 ( 1.302 -1.042 0.000) 1.668 4.875 ( 2.966 -9.343 -0.000) 9.802 4.875 ( 9.343 -2.966 -0.000) 9.802 5.129 ( 2.419 -3.423 -0.000) 4.191 5.129 ( 3.423 -2.419 -0.000) 4.191 5.548 ( -2.813 -2.209 0.000) 3.577 5.548 ( 2.209 2.813 -0.000) 3.577 5.654 ( -3.400 1.892 0.000) 3.892 5.654 ( -1.892 3.400 0.000) 3.891 ======================= Grid point 50 (26/75) ======================= q-point: (-0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 0.000 -12.512 -9.552) 15.741 0.747 ( 0.000 -6.381 -26.601) 27.356 0.901 ( 0.000 -38.179 -5.733) 38.607 1.360 ( 0.000 -3.779 1.570) 4.093 1.503 ( 0.000 -17.273 1.499) 17.338 1.821 ( 0.000 -2.218 3.407) 4.065 2.016 ( 0.000 -14.957 3.439) 15.347 2.038 ( 0.000 -1.466 -1.641) 2.200 2.158 ( 0.000 -6.792 -2.558) 7.258 2.346 ( 0.000 -16.080 2.564) 16.283 2.811 ( 0.000 -4.190 -4.967) 6.499 2.867 ( -0.000 1.774 -0.486) 1.840 3.156 ( -0.000 1.356 -0.031) 1.356 3.157 ( 0.000 -4.193 5.334) 6.785 3.254 ( 0.000 -2.732 6.913) 7.433 3.417 ( 0.000 -15.182 1.618) 15.268 3.661 ( 0.000 -11.837 3.720) 12.408 3.961 ( -0.000 0.248 -2.149) 2.163 3.981 ( 0.000 -1.012 -0.782) 1.279 5.400 ( -0.000 1.417 13.288) 13.363 5.884 ( -0.000 0.198 0.281) 0.344 5.916 ( -0.000 4.186 0.677) 4.241 5.965 ( -0.000 0.092 -0.258) 0.274 6.006 ( 0.000 -2.747 4.614) 5.370 ======================= Grid point 53 (27/75) ======================= q-point: (-0.18 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 8.641 6.295 -14.281) 17.839 1.582 ( 5.437 17.913 -0.968) 18.745 1.937 ( 3.422 16.395 1.993) 16.866 2.066 ( 5.608 11.275 -2.383) 12.816 2.298 ( 12.133 11.099 3.561) 16.825 2.420 ( 8.696 11.864 -1.100) 14.751 2.583 ( 11.569 9.280 -1.150) 14.876 2.640 ( 3.208 10.855 -1.598) 11.432 3.027 ( 14.121 6.142 1.474) 15.470 3.038 ( 14.142 3.433 -1.058) 14.591 3.131 ( 10.546 3.071 -3.057) 11.402 3.383 ( 2.289 0.570 3.745) 4.426 3.583 ( 7.712 3.895 2.635) 9.033 3.701 ( 7.558 5.672 4.363) 10.408 3.893 ( 0.063 8.929 0.422) 8.939 3.935 ( 7.324 24.607 -2.930) 25.840 4.031 ( 9.118 6.148 1.153) 11.058 4.041 ( 4.457 21.442 -1.287) 21.938 4.755 ( 15.536 4.026 -0.972) 16.079 4.916 ( -2.924 2.657 0.445) 3.975 5.640 ( -7.704 0.523 0.610) 7.746 5.682 ( -3.504 -3.172 -0.125) 4.728 5.813 ( 0.245 -6.867 0.179) 6.873 5.904 ( -5.388 -2.311 0.217) 5.867 ======================= Grid point 54 (28/75) ======================= q-point: (-0.18 -0.07 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 5.958 6.198 -8.153) 11.848 1.758 ( -1.334 0.336 -0.906) 1.647 2.385 ( 3.736 17.753 -1.855) 18.237 2.434 ( 3.307 13.417 -4.294) 14.470 2.634 ( -1.420 13.567 2.437) 13.857 2.737 ( -1.531 11.286 -2.234) 11.607 2.858 ( 7.530 4.749 4.367) 9.916 2.936 ( 7.545 7.169 1.612) 10.532 3.207 ( 1.428 5.424 -3.029) 6.375 3.298 ( 2.280 0.366 2.044) 3.084 3.439 ( 7.696 7.181 0.532) 10.540 3.489 ( 1.811 4.899 1.414) 5.411 3.761 ( 4.455 2.185 0.628) 5.001 3.887 ( 2.787 3.787 0.329) 4.713 3.931 ( -1.266 1.985 0.275) 2.370 4.028 ( 2.824 -3.021 -0.081) 4.137 4.564 ( 3.192 20.531 -0.161) 20.778 4.703 ( 4.568 20.881 0.343) 21.378 5.021 ( 2.605 6.935 0.415) 7.420 5.041 ( 3.211 5.412 -0.497) 6.313 5.543 ( -3.655 0.756 0.326) 3.746 5.619 ( 0.412 -0.316 -0.070) 0.524 5.693 ( 1.105 -6.420 0.719) 6.554 5.727 ( -4.788 -4.695 -0.501) 6.724 ======================= Grid point 55 (29/75) ======================= q-point: ( 0.82 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( -1.326 1.326 -2.778) 3.351 1.672 ( 0.059 -0.060 -4.543) 4.544 2.577 ( -3.890 3.889 -4.520) 7.119 2.593 ( -3.171 3.171 -4.863) 6.615 2.775 ( -6.108 6.108 1.598) 8.785 2.835 ( -3.231 3.231 -0.912) 4.659 2.998 ( -4.547 4.547 7.865) 10.159 3.088 ( -0.135 0.135 5.926) 5.929 3.298 ( -2.307 2.306 -2.169) 3.917 3.314 ( -1.634 1.635 -4.695) 5.233 3.521 ( -5.887 5.887 2.778) 8.777 3.610 ( -2.081 2.081 0.996) 3.107 3.843 ( -2.707 2.708 -1.902) 4.275 3.884 ( -0.888 0.887 -2.013) 2.372 3.955 ( -3.154 3.153 3.488) 5.661 4.041 ( 0.776 -0.777 0.326) 1.146 4.856 ( -6.831 6.831 0.859) 9.699 4.896 ( -5.355 5.355 -0.973) 7.635 5.128 ( -3.032 3.031 0.106) 4.288 5.130 ( -2.867 2.867 -0.021) 4.055 5.543 ( 0.159 -0.159 0.096) 0.244 5.563 ( 0.654 -0.654 -0.955) 1.330 5.634 ( 1.751 -1.751 1.093) 2.706 5.661 ( 3.374 -3.374 0.063) 4.772 ======================= Grid point 61 (30/75) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 0.000 -7.403 -4.955) 8.908 1.410 ( 0.000 -6.137 -9.254) 11.103 1.479 ( 0.000 -3.281 2.354) 4.038 1.892 ( 0.000 -7.367 6.980) 10.148 1.910 ( 0.000 -5.262 2.644) 5.889 2.141 ( 0.000 -1.482 -1.168) 1.886 2.297 ( 0.000 -21.889 1.981) 21.978 2.418 ( 0.000 -16.149 0.123) 16.150 2.784 ( -0.000 2.512 -0.760) 2.624 2.947 ( 0.000 -14.070 -1.807) 14.185 3.063 ( 0.000 -15.902 -2.245) 16.060 3.070 ( -0.000 2.426 0.167) 2.431 3.182 ( 0.000 -8.888 -2.512) 9.236 3.296 ( 0.000 -4.160 1.989) 4.611 3.565 ( 0.000 -8.189 -1.828) 8.391 3.633 ( 0.000 -15.920 -1.156) 15.961 3.844 ( 0.000 -5.227 6.894) 8.652 4.110 ( 0.000 -4.683 -2.739) 5.425 4.735 ( 0.000 -13.191 -1.705) 13.301 4.883 ( -0.000 8.460 0.770) 8.495 5.621 ( -0.000 8.732 -0.021) 8.732 5.800 ( -0.000 8.488 1.693) 8.655 5.869 ( -0.000 0.185 0.189) 0.265 5.964 ( -0.000 0.171 -0.176) 0.245 ======================= Grid point 62 (31/75) ======================= q-point: (-0.42 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 20.346 -7.245 -5.205) 22.215 1.279 ( 1.851 -6.841 -9.235) 11.641 1.545 ( 12.239 -4.463 1.870) 13.161 1.643 ( 5.923 -23.463 1.921) 24.275 1.806 ( 1.612 -16.144 0.979) 16.254 2.097 ( 10.572 -2.735 5.076) 12.042 2.122 ( 12.191 -14.331 0.686) 18.827 2.313 ( 16.750 -2.376 -0.063) 16.918 2.538 ( 0.969 -25.605 0.380) 25.626 2.693 ( -0.109 -21.318 -0.970) 21.340 3.035 ( 7.784 -3.962 -1.854) 8.929 3.134 ( 16.763 -5.377 -0.967) 17.631 3.230 ( 3.913 -3.396 -0.166) 5.184 3.355 ( 6.395 -13.687 -5.681) 16.140 3.359 ( 14.415 -0.835 2.277) 14.618 3.492 ( 7.879 -5.015 2.075) 9.567 3.794 ( -0.086 -0.177 8.425) 8.427 3.995 ( 0.454 -8.948 -0.688) 8.986 4.364 ( 2.672 -21.585 -5.970) 22.554 5.012 ( -4.385 6.460 6.662) 10.264 5.776 ( -1.119 6.444 0.812) 6.591 5.819 ( -3.249 3.049 0.170) 4.459 5.917 ( -3.108 1.072 0.236) 3.297 5.979 ( 0.983 2.334 1.009) 2.726 ======================= Grid point 66 (32/75) ======================= q-point: ( 0.58 -0.08 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( -2.022 3.923 2.676) 5.161 1.640 ( -1.199 13.724 -0.618) 13.790 2.031 ( -5.926 17.174 1.539) 18.232 2.115 ( 2.087 18.896 -2.624) 19.191 2.356 ( -2.215 13.195 -0.511) 13.390 2.492 ( -1.372 13.030 -0.936) 13.135 2.733 ( -4.756 4.230 -0.467) 6.382 2.791 ( -3.983 8.829 1.418) 9.789 3.135 ( -2.253 3.990 -0.959) 4.681 3.291 ( -4.161 3.568 3.446) 6.475 3.323 ( -3.220 2.142 1.164) 4.038 3.409 ( -6.956 -1.170 -2.731) 7.564 3.730 ( -5.380 7.290 0.806) 9.096 3.781 ( -4.961 3.390 -0.416) 6.023 3.874 ( -1.575 3.483 -1.780) 4.216 4.032 ( -1.846 19.807 -0.051) 19.893 4.131 ( -3.468 28.767 -1.513) 29.015 4.147 ( -1.112 9.661 2.459) 10.031 4.873 ( 0.026 7.054 0.053) 7.054 4.965 ( -3.321 3.582 0.442) 4.905 5.515 ( 3.534 1.160 -0.125) 3.722 5.625 ( 2.066 -0.473 -0.050) 2.120 5.797 ( 0.720 -4.408 -0.791) 4.536 5.831 ( 1.760 -5.607 0.651) 5.912 ======================= Grid point 67 (33/75) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -4.374 4.373 5.816) 8.490 1.725 ( -2.760 2.760 -3.059) 4.959 2.252 ( -13.998 13.998 0.643) 19.806 2.377 ( -10.912 10.912 1.823) 15.539 2.479 ( -14.109 14.108 -2.760) 20.142 2.542 ( -8.648 8.647 -7.798) 14.504 2.744 ( -4.634 4.633 3.026) 7.217 2.883 ( -3.892 3.892 6.439) 8.472 3.144 ( -10.152 10.153 -1.374) 14.423 3.198 ( -7.483 7.483 -4.152) 11.368 3.264 ( -8.205 8.205 6.534) 13.316 3.362 ( -2.002 2.003 -2.548) 3.809 3.675 ( -5.274 5.275 3.325) 8.167 3.733 ( -7.351 7.351 -1.993) 10.585 3.867 ( -1.895 1.894 -5.000) 5.672 4.057 ( 0.588 -0.589 2.485) 2.621 4.430 ( -13.673 13.673 0.267) 19.338 4.471 ( -18.313 18.313 -0.682) 25.908 4.906 ( -8.164 8.164 1.180) 11.605 4.973 ( -4.083 4.083 -0.462) 5.792 5.603 ( 2.500 -2.500 -0.600) 3.586 5.646 ( 2.354 -2.354 -1.384) 3.605 5.701 ( 3.554 -3.554 1.765) 5.327 5.829 ( 4.581 -4.581 -0.336) 6.487 ======================= Grid point 70 (34/75) ======================= q-point: ( 0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( -0.000 5.692 2.038) 6.046 1.263 ( -0.000 8.067 14.859) 16.908 1.546 ( 0.000 -0.221 -1.251) 1.270 2.015 ( 0.000 -2.137 -0.057) 2.138 2.025 ( 0.000 0.037 -1.678) 1.678 2.134 ( -0.000 1.790 1.340) 2.237 2.549 ( -0.000 5.541 1.754) 5.812 2.691 ( -0.000 6.630 -1.208) 6.740 2.743 ( 0.000 -0.420 0.224) 0.476 3.036 ( 0.000 -1.214 -0.057) 1.215 3.071 ( -0.000 2.128 1.054) 2.374 3.241 ( -0.000 9.382 -3.170) 9.903 3.325 ( -0.000 6.809 -1.342) 6.940 3.446 ( -0.000 2.951 -0.014) 2.951 3.698 ( -0.000 4.890 0.669) 4.936 3.868 ( -0.000 4.990 -0.255) 4.996 3.964 ( -0.000 2.851 1.356) 3.157 4.205 ( -0.000 5.639 -2.710) 6.256 4.712 ( 0.000 -3.332 0.159) 3.336 4.895 ( -0.000 3.304 0.593) 3.357 5.486 ( 0.000 -4.006 0.154) 4.009 5.665 ( 0.000 -6.723 -0.747) 6.764 5.868 ( 0.000 -0.201 -0.047) 0.206 5.961 ( -0.000 0.055 0.042) 0.069 ======================= Grid point 71 (35/75) ======================= q-point: (-0.65 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 15.166 0.686 0.306) 15.184 1.384 ( 2.669 2.273 7.624) 8.391 1.674 ( 14.729 -1.231 1.983) 14.913 1.917 ( 0.531 -6.718 2.386) 7.149 2.094 ( 11.429 -3.358 0.407) 11.919 2.258 ( 8.610 -0.074 0.702) 8.638 2.591 ( 6.671 -6.339 1.013) 9.258 2.705 ( 3.649 -7.372 -0.076) 8.226 3.093 ( 4.105 0.370 -2.636) 4.893 3.173 ( 28.544 -2.192 0.746) 28.638 3.287 ( 13.037 -0.655 -1.400) 13.128 3.374 ( 7.804 -4.506 -2.481) 9.346 3.384 ( 10.879 -1.825 -0.697) 11.053 3.420 ( 4.348 -5.232 -0.634) 6.833 3.710 ( 3.168 -4.397 1.632) 5.660 3.836 ( -1.241 -6.736 2.727) 7.372 3.965 ( 0.264 -3.695 -3.056) 4.802 4.199 ( -2.218 -2.626 -1.343) 3.690 4.777 ( 3.753 3.104 -0.804) 4.936 4.920 ( 1.588 -1.768 0.132) 2.380 5.499 ( 0.587 4.152 -0.115) 4.194 5.632 ( -0.337 3.420 0.182) 3.441 5.846 ( -2.131 0.200 0.295) 2.161 5.931 ( -3.282 0.524 -0.232) 3.332 ======================= Grid point 73 (36/75) ======================= q-point: (-0.65 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 5.515 -0.595 3.223) 6.415 1.562 ( 8.132 -5.289 1.512) 9.818 1.889 ( 18.289 -7.590 0.773) 19.817 2.025 ( 21.824 -2.373 3.996) 22.314 2.201 ( 6.087 -15.612 0.919) 16.782 2.295 ( 8.821 -11.480 3.278) 14.844 2.633 ( 12.610 -8.492 0.831) 15.225 2.737 ( 17.277 -2.332 -2.870) 17.668 3.021 ( 2.193 -19.303 0.288) 19.429 3.098 ( 0.505 -12.012 -3.638) 12.561 3.264 ( 3.793 -6.419 -1.077) 7.534 3.296 ( 0.641 -3.957 -1.358) 4.233 3.585 ( 7.030 -7.136 -0.465) 10.028 3.646 ( 2.320 -7.412 2.473) 8.150 3.777 ( 8.115 -5.104 -3.395) 10.170 3.961 ( 22.976 -3.589 2.319) 23.370 4.006 ( 24.037 -10.272 -1.664) 26.192 4.120 ( 5.523 -6.147 0.752) 8.298 4.817 ( 3.785 -8.503 -1.609) 9.445 4.891 ( 2.722 -3.633 0.679) 4.590 5.616 ( -0.585 6.428 0.346) 6.464 5.682 ( -3.067 3.211 0.119) 4.442 5.817 ( -3.795 2.594 -0.486) 4.622 5.888 ( -3.450 2.817 0.496) 4.482 ======================= Grid point 79 (37/75) ======================= q-point: ( 0.35 -0.10 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -7.675 7.675 18.152) 21.150 1.408 ( -14.658 14.658 1.850) 20.812 1.860 ( -11.222 11.222 2.393) 16.050 1.891 ( -6.838 6.838 -6.727) 11.780 1.917 ( -19.544 19.544 -2.179) 27.724 2.224 ( -9.160 9.160 4.297) 13.648 2.416 ( -9.133 9.133 1.688) 13.026 2.627 ( -6.089 6.089 0.891) 8.657 2.685 ( -14.982 14.982 -0.965) 21.210 2.706 ( -13.092 13.092 -0.935) 18.538 3.024 ( -4.094 4.094 6.239) 8.512 3.346 ( -1.761 1.761 -5.459) 6.000 3.440 ( -6.870 6.870 -3.988) 10.502 3.539 ( -14.577 14.577 -2.419) 20.757 3.658 ( -13.528 13.528 -2.540) 19.300 3.851 ( -13.685 13.685 -1.572) 19.417 3.928 ( -1.803 1.803 6.920) 7.374 3.940 ( -1.853 1.853 -3.729) 4.558 4.419 ( -14.976 14.976 2.646) 21.344 5.001 ( 5.823 -5.823 -2.339) 8.561 5.740 ( 3.654 -3.654 -0.437) 5.186 5.785 ( 3.517 -3.517 -0.658) 5.017 5.825 ( 3.625 -3.625 0.522) 5.153 5.986 ( 2.738 -2.738 -0.649) 3.927 ======================= Grid point 81 (38/75) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -0.000 15.180 0.000) 15.180 0.640 ( -0.000 14.523 0.000) 14.523 1.463 ( -0.000 4.753 0.000) 4.753 1.638 ( -0.000 36.091 0.000) 36.091 1.925 ( -0.000 4.248 0.000) 4.248 1.931 ( -0.000 23.030 0.000) 23.030 2.048 ( -0.000 1.771 0.000) 1.771 2.105 ( -0.000 2.971 0.000) 2.971 2.505 ( -0.000 24.607 0.000) 24.607 2.722 ( -0.000 19.182 0.000) 19.182 2.816 ( 0.000 -2.795 -0.000) 2.795 2.852 ( -0.000 5.703 0.000) 5.703 3.120 ( 0.000 -2.269 -0.000) 2.269 3.359 ( -0.000 9.596 0.000) 9.596 3.411 ( -0.000 3.575 0.000) 3.575 3.664 ( -0.000 6.023 0.000) 6.023 3.787 ( -0.000 0.270 0.000) 0.270 4.011 ( -0.000 1.036 0.000) 1.036 4.219 ( -0.000 29.798 0.000) 29.798 5.253 ( 0.000 -18.953 -0.000) 18.953 5.798 ( 0.000 -8.133 -0.000) 8.133 5.881 ( 0.000 -0.352 -0.000) 0.352 5.960 ( 0.000 -0.081 -0.000) 0.081 5.990 ( 0.000 -6.236 -0.000) 6.236 ======================= Grid point 82 (39/75) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 4.959 13.298 -0.000) 14.192 1.129 ( 22.121 7.889 -0.000) 23.486 1.663 ( 12.450 2.713 -0.000) 12.743 1.974 ( -0.603 2.289 0.000) 2.367 2.140 ( 10.704 4.677 -0.000) 11.682 2.200 ( 8.533 4.039 -0.000) 9.440 2.386 ( 6.543 15.652 -0.000) 16.965 2.437 ( 6.992 17.928 -0.000) 19.243 2.960 ( 1.344 11.008 0.000) 11.090 3.006 ( 2.929 16.679 0.000) 16.935 3.047 ( 0.909 14.886 0.000) 14.914 3.182 ( 34.422 5.342 -0.000) 34.834 3.365 ( 26.732 -1.261 -0.000) 26.761 3.465 ( -0.031 0.921 0.000) 0.921 3.573 ( 2.071 8.759 -0.000) 9.001 3.807 ( 2.461 7.227 -0.000) 7.635 3.817 ( 0.521 2.376 -0.000) 2.433 4.074 ( -1.688 7.060 0.000) 7.259 4.702 ( 0.946 17.729 0.000) 17.754 4.896 ( 0.092 -12.011 -0.000) 12.012 5.631 ( 0.605 -8.995 -0.000) 9.015 5.766 ( -4.864 -4.403 0.000) 6.561 5.916 ( 1.275 -4.899 -0.000) 5.063 5.921 ( -3.910 0.091 0.000) 3.911 ======================= Grid point 83 (40/75) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 6.853 9.083 -0.000) 11.378 1.638 ( 15.081 1.572 -0.000) 15.163 2.021 ( 20.615 0.913 -0.000) 20.635 2.044 ( 11.414 -0.393 -0.000) 11.421 2.425 ( 14.614 -2.806 -0.000) 14.881 2.431 ( 12.420 1.083 -0.000) 12.467 2.762 ( 11.134 6.618 -0.000) 12.953 2.797 ( 4.653 6.438 -0.000) 7.944 3.103 ( 2.426 4.037 -0.000) 4.709 3.330 ( 3.240 9.618 -0.000) 10.149 3.369 ( 3.056 7.721 -0.000) 8.304 3.420 ( -1.596 -1.546 0.000) 2.222 3.728 ( 3.453 3.352 -0.000) 4.812 3.851 ( 10.239 2.830 -0.000) 10.623 3.859 ( 0.228 0.074 -0.000) 0.240 4.006 ( 22.631 2.502 -0.000) 22.769 4.088 ( 22.961 2.386 -0.000) 23.085 4.205 ( 13.388 4.369 -0.000) 14.083 4.879 ( 7.810 -0.602 -0.000) 7.833 4.947 ( 3.448 5.051 -0.000) 6.116 5.521 ( 1.619 -4.006 -0.000) 4.320 5.631 ( -1.093 -1.887 0.000) 2.181 5.806 ( -3.714 -3.896 0.000) 5.383 5.827 ( -6.274 0.880 0.000) 6.335 ======================= Grid point 84 (41/75) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 7.172 5.045 -0.000) 8.769 1.673 ( -1.775 -5.204 0.000) 5.499 2.365 ( 16.560 -3.690 -0.000) 16.966 2.389 ( 13.041 -0.986 -0.000) 13.078 2.609 ( 13.619 -7.753 -0.000) 15.671 2.640 ( 11.947 -4.538 -0.000) 12.780 2.936 ( 10.051 -2.413 -0.000) 10.337 3.035 ( 6.380 -0.421 -0.000) 6.394 3.240 ( 4.269 3.085 -0.000) 5.267 3.318 ( -1.268 -3.393 0.000) 3.622 3.397 ( 7.838 -8.744 -0.000) 11.742 3.493 ( 2.825 -3.546 -0.000) 4.534 3.798 ( 3.315 -2.671 -0.000) 4.257 3.822 ( 2.822 -5.578 -0.000) 6.251 3.967 ( 2.879 0.115 -0.000) 2.882 4.027 ( -2.213 -2.253 0.000) 3.158 4.576 ( 21.651 -2.122 -0.000) 21.755 4.682 ( 19.104 -6.608 -0.000) 20.215 5.012 ( 7.402 -2.329 -0.000) 7.760 5.059 ( 4.615 -2.450 -0.000) 5.225 5.528 ( 0.539 2.001 -0.000) 2.072 5.614 ( -2.435 -1.905 0.000) 3.092 5.693 ( -3.105 3.628 0.000) 4.776 5.743 ( -5.460 2.336 0.000) 5.938 ======================= Grid point 90 (42/75) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.304 ( -0.000 -0.000 -14.384) 14.384 0.304 ( -0.000 -0.000 -14.384) 14.384 0.719 ( -0.000 -0.000 -32.029) 32.029 1.321 ( 0.000 0.000 1.574) 1.574 1.321 ( 0.000 0.000 1.574) 1.574 1.800 ( 0.000 0.000 3.468) 3.468 1.800 ( 0.000 0.000 3.468) 3.468 2.023 ( -0.000 -0.000 -1.633) 1.633 2.023 ( -0.000 -0.000 -1.633) 1.633 2.210 ( -0.000 -0.000 -0.295) 0.295 2.885 ( -0.000 -0.000 -0.449) 0.449 2.885 ( -0.000 -0.000 -0.449) 0.449 3.127 ( 0.000 0.000 5.031) 5.031 3.169 ( -0.000 -0.000 -0.063) 0.063 3.169 ( -0.000 -0.000 -0.063) 0.063 3.251 ( 0.000 0.000 6.417) 6.417 3.593 ( 0.000 0.000 6.269) 6.269 3.955 ( -0.000 -0.000 -7.472) 7.472 3.979 ( 0.000 0.000 5.524) 5.524 5.034 ( 0.000 0.000 5.566) 5.566 5.886 ( 0.000 0.000 0.301) 0.301 5.886 ( 0.000 0.000 0.301) 0.301 5.966 ( -0.000 -0.000 -0.276) 0.276 5.966 ( -0.000 -0.000 -0.276) 0.276 ======================= Grid point 93 (43/75) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 7.274 7.274 -11.270) 15.259 1.751 ( 2.581 2.581 -0.078) 3.651 2.252 ( 12.454 12.454 0.451) 17.618 2.289 ( 10.246 10.246 -4.185) 15.082 2.573 ( 14.113 14.113 4.806) 20.529 2.649 ( 9.877 9.877 1.786) 14.082 2.715 ( 6.732 6.732 -0.614) 9.540 2.767 ( 3.898 3.898 -4.530) 7.135 3.148 ( 5.265 5.265 -4.237) 8.567 3.200 ( 8.392 8.392 5.224) 12.967 3.239 ( 10.747 10.747 -0.655) 15.212 3.413 ( 3.327 3.327 1.523) 4.946 3.662 ( 4.751 4.751 2.101) 7.040 3.794 ( 5.361 5.361 3.453) 8.331 3.959 ( 0.987 0.987 3.193) 3.484 3.969 ( 0.294 0.294 -5.417) 5.433 4.425 ( 13.131 13.131 -0.213) 18.571 4.484 ( 19.089 19.089 0.550) 27.002 4.885 ( 9.030 9.030 -0.759) 12.792 4.982 ( 3.620 3.620 0.341) 5.131 5.617 ( -2.244 -2.244 0.711) 3.252 5.671 ( -3.859 -3.859 -1.081) 5.563 5.672 ( -2.102 -2.102 1.033) 3.147 5.831 ( -5.090 -5.090 0.004) 7.199 ======================= Grid point 94 (44/75) ======================= q-point: (-0.12 -0.12 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 5.293 5.293 -5.775) 9.455 1.730 ( -2.728 -2.728 -2.075) 4.380 2.570 ( 4.077 4.077 -5.267) 7.809 2.602 ( 3.279 3.279 -3.459) 5.785 2.798 ( 3.187 3.187 -0.017) 4.507 2.844 ( 1.806 1.806 1.346) 2.888 3.005 ( 5.552 5.552 6.658) 10.295 3.040 ( 4.146 4.146 5.066) 7.749 3.295 ( 2.810 2.810 -4.379) 5.913 3.312 ( 1.223 1.223 -1.471) 2.270 3.560 ( 4.368 4.368 0.724) 6.220 3.584 ( 2.601 2.601 3.003) 4.749 3.819 ( 3.512 3.512 -0.585) 5.001 3.919 ( -1.250 -1.250 -3.225) 3.678 3.987 ( 2.238 2.238 1.395) 3.458 4.000 ( 1.097 1.097 2.216) 2.705 4.831 ( 7.668 7.668 -0.308) 10.849 4.928 ( 3.917 3.917 0.460) 5.558 5.123 ( 3.480 3.480 -0.086) 4.922 5.132 ( 2.736 2.736 0.052) 3.869 5.538 ( -0.945 -0.945 -0.230) 1.357 5.610 ( -2.645 -2.645 0.979) 3.867 5.613 ( 0.196 0.196 0.107) 0.297 5.644 ( -2.822 -2.822 -0.453) 4.017 ======================= Grid point 99 (45/75) ======================= q-point: (-0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 0.000 -9.888 -7.780) 12.582 1.278 ( 0.000 -7.301 -11.426) 13.559 1.399 ( 0.000 -4.866 3.012) 5.723 1.599 ( 0.000 -25.734 1.622) 25.785 1.813 ( 0.000 -4.543 3.245) 5.583 1.865 ( 0.000 -20.606 1.535) 20.663 2.104 ( 0.000 -2.149 -1.140) 2.433 2.113 ( 0.000 -12.212 5.242) 13.290 2.533 ( 0.000 -25.416 0.225) 25.417 2.694 ( 0.000 -21.975 -0.548) 21.982 2.837 ( -0.000 2.708 -0.815) 2.828 3.054 ( 0.000 -6.149 -1.755) 6.394 3.118 ( -0.000 2.421 0.094) 2.422 3.203 ( 0.000 -6.839 -1.186) 6.941 3.329 ( 0.000 -12.479 -4.639) 13.313 3.449 ( 0.000 -4.768 3.699) 6.035 3.797 ( -0.000 0.553 8.401) 8.419 3.992 ( 0.000 -9.744 -0.433) 9.754 4.345 ( 0.000 -23.235 -5.965) 23.989 5.063 ( -0.000 7.775 7.901) 11.085 5.785 ( -0.000 7.645 0.569) 7.666 5.873 ( -0.000 0.223 0.286) 0.362 5.928 ( -0.000 4.296 1.953) 4.719 5.968 ( -0.000 0.198 -0.262) 0.329 ======================= Grid point 100 (46/75) ======================= q-point: (-0.36 -0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 13.602 -13.602 -7.257) 20.559 1.077 ( 14.367 -14.367 -4.634) 20.840 1.258 ( 7.298 -7.298 -9.020) 13.707 1.464 ( 7.607 -7.607 5.021) 11.872 1.515 ( 9.309 -9.309 -3.154) 13.538 1.927 ( 8.366 -8.366 4.695) 12.728 2.010 ( 12.252 -12.252 2.083) 17.452 2.146 ( 6.451 -6.451 6.339) 11.109 2.266 ( 9.015 -9.015 -0.355) 12.753 2.311 ( 10.600 -10.600 1.611) 15.077 2.941 ( 5.561 -5.561 -3.379) 8.560 3.010 ( 7.500 -7.500 -2.086) 10.809 3.118 ( 5.409 -5.409 -0.898) 7.702 3.202 ( 3.109 -3.109 -0.883) 4.485 3.343 ( 9.261 -9.261 1.069) 13.141 3.366 ( 2.382 -2.382 3.142) 4.606 3.727 ( 12.022 -12.022 -1.533) 17.071 3.815 ( -1.435 1.435 8.527) 8.765 4.125 ( 4.320 -4.320 -5.756) 8.393 5.091 ( -1.306 1.306 13.144) 13.273 5.841 ( -1.997 1.997 0.488) 2.866 5.888 ( -2.064 2.064 1.360) 3.220 5.940 ( -1.713 1.713 -0.528) 2.480 5.992 ( 1.146 -1.146 1.346) 2.107 ======================= Grid point 104 (47/75) ======================= q-point: ( 0.64 -0.14 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( -1.893 4.409 2.542) 5.430 1.753 ( -0.566 0.964 -1.597) 1.950 2.416 ( -4.812 19.428 0.401) 20.020 2.516 ( -2.075 15.966 0.595) 16.111 2.586 ( -1.864 12.466 -1.786) 12.730 2.722 ( -4.580 10.199 -3.299) 11.657 2.805 ( -2.542 3.074 1.549) 4.279 2.929 ( -1.399 4.447 2.750) 5.412 3.244 ( -2.070 7.358 -1.263) 7.747 3.343 ( -3.402 2.568 4.411) 6.134 3.401 ( -3.545 1.357 -5.405) 6.604 3.433 ( -5.532 8.036 1.978) 9.955 3.793 ( -5.028 2.012 2.552) 5.987 3.852 ( -3.070 5.026 -1.805) 6.160 3.904 ( -2.233 2.037 -2.512) 3.930 4.050 ( 0.211 -3.027 1.477) 3.375 4.569 ( -2.800 20.921 0.249) 21.109 4.694 ( -5.370 20.343 -0.454) 21.044 5.014 ( -2.432 7.324 -0.205) 7.720 5.050 ( -2.971 4.915 0.384) 5.756 5.535 ( 2.859 0.799 -0.364) 2.990 5.620 ( -0.125 -0.395 0.011) 0.415 5.682 ( -0.478 -6.446 -0.247) 6.468 5.736 ( 4.336 -4.575 0.413) 6.317 ======================= Grid point 108 (48/75) ======================= q-point: (-0.60 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -0.000 0.850 -0.184) 0.870 1.381 ( -0.000 4.123 10.810) 11.570 1.515 ( 0.000 -3.025 -0.253) 3.035 1.922 ( 0.000 -7.250 2.386) 7.632 1.974 ( 0.000 -4.700 0.622) 4.741 2.164 ( -0.000 0.782 -0.147) 0.796 2.530 ( 0.000 -7.638 2.177) 7.942 2.669 ( 0.000 -8.011 -0.022) 8.011 2.755 ( -0.000 1.619 -0.249) 1.638 3.033 ( -0.000 0.904 0.074) 0.907 3.090 ( 0.000 0.062 -2.077) 2.078 3.319 ( 0.000 -2.265 -2.746) 3.560 3.361 ( 0.000 -1.496 -3.935) 4.210 3.411 ( 0.000 -8.213 1.177) 8.297 3.687 ( 0.000 -5.463 1.815) 5.757 3.850 ( 0.000 -6.857 2.549) 7.315 3.967 ( 0.000 -4.162 -2.826) 5.030 4.222 ( 0.000 -3.210 -1.728) 3.646 4.740 ( -0.000 4.532 -1.028) 4.647 4.905 ( 0.000 -1.414 0.245) 1.435 5.493 ( -0.000 4.481 -0.130) 4.482 5.636 ( -0.000 3.958 0.362) 3.975 5.865 ( 0.000 -0.053 0.047) 0.071 5.963 ( -0.000 0.182 -0.046) 0.187 ======================= Grid point 110 (49/75) ======================= q-point: (-0.60 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 15.850 -3.527 -2.210) 16.387 1.389 ( 1.657 -1.580 4.256) 4.833 1.627 ( 14.247 -4.079 2.042) 14.959 1.763 ( 2.835 -8.561 5.551) 10.590 2.019 ( 12.361 -4.846 1.010) 13.315 2.173 ( 2.612 -12.139 2.527) 12.672 2.405 ( 14.449 -9.579 -1.017) 17.366 2.463 ( 5.693 -16.352 0.982) 17.342 3.009 ( 0.144 -19.822 -0.658) 19.834 3.087 ( 1.755 -10.941 -2.853) 11.442 3.124 ( 20.135 -2.736 -0.875) 20.339 3.275 ( 7.410 -5.255 0.359) 9.091 3.308 ( 7.761 -5.720 -5.595) 11.147 3.341 ( 20.465 -1.778 1.657) 20.609 3.590 ( 6.195 -6.934 1.029) 9.355 3.668 ( 0.053 -7.035 4.170) 8.178 3.823 ( 2.062 -10.919 -6.390) 12.818 4.114 ( -0.756 -6.303 1.601) 6.547 4.778 ( 0.785 -8.094 -1.738) 8.316 4.864 ( 0.278 -0.483 0.831) 1.000 5.623 ( -0.219 7.812 -0.113) 7.816 5.737 ( -2.569 5.800 0.497) 6.363 5.863 ( -0.887 1.789 0.720) 2.123 5.944 ( -2.275 0.898 -0.253) 2.459 ======================= Grid point 111 (50/75) ======================= q-point: (-0.60 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 4.735 -4.734 0.263) 6.701 1.447 ( 7.379 -7.379 2.153) 10.655 1.724 ( 13.065 -13.063 -0.108) 18.476 1.809 ( 15.558 -15.558 2.532) 22.148 1.953 ( 11.501 -11.501 0.421) 16.270 2.040 ( 8.640 -8.640 7.187) 14.175 2.516 ( 12.421 -12.420 0.284) 17.567 2.553 ( 14.355 -14.355 2.943) 20.513 2.719 ( 12.587 -12.588 -2.663) 18.000 2.769 ( 11.503 -11.502 -2.607) 16.474 3.181 ( 3.874 -3.874 -5.254) 7.591 3.247 ( 1.086 -1.087 1.773) 2.346 3.457 ( 6.777 -6.777 -1.663) 9.727 3.557 ( 3.955 -3.956 -0.306) 5.603 3.669 ( 6.140 -6.139 -1.519) 8.815 3.707 ( 18.574 -18.574 -2.658) 26.401 3.812 ( 15.997 -15.997 1.809) 22.695 3.988 ( 4.485 -4.485 4.709) 7.900 4.615 ( 9.299 -9.299 -6.144) 14.515 4.848 ( 0.897 -0.897 4.743) 4.910 5.721 ( -3.598 3.598 0.111) 5.089 5.744 ( -3.660 3.660 1.058) 5.283 5.870 ( -2.875 2.875 -1.622) 4.377 5.940 ( -2.172 2.172 1.529) 3.431 ======================= Grid point 119 (51/75) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -0.000 14.077 0.000) 14.077 0.885 ( -0.000 10.909 0.000) 10.909 1.538 ( -0.000 2.758 0.000) 2.758 2.014 ( -0.000 3.668 0.000) 3.668 2.019 ( -0.000 5.325 0.000) 5.325 2.071 ( -0.000 0.282 0.000) 0.282 2.328 ( -0.000 16.676 0.000) 16.676 2.384 ( -0.000 23.475 0.000) 23.475 2.765 ( 0.000 -2.224 -0.000) 2.224 2.949 ( -0.000 12.590 0.000) 12.590 2.978 ( -0.000 15.624 0.000) 15.624 3.064 ( -0.000 15.779 0.000) 15.779 3.074 ( 0.000 -2.398 -0.000) 2.398 3.469 ( -0.000 1.582 0.000) 1.582 3.554 ( -0.000 9.522 0.000) 9.522 3.787 ( -0.000 7.793 0.000) 7.793 3.813 ( -0.000 2.627 0.000) 2.627 4.092 ( -0.000 7.486 0.000) 7.486 4.695 ( -0.000 17.686 0.000) 17.686 4.899 ( 0.000 -15.875 -0.000) 15.875 5.625 ( 0.000 -9.286 -0.000) 9.286 5.843 ( 0.000 -9.037 -0.000) 9.037 5.874 ( 0.000 -0.356 -0.000) 0.356 5.959 ( 0.000 -0.013 -0.000) 0.013 ======================= Grid point 120 (52/75) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 3.781 10.207 -0.000) 10.884 1.254 ( 18.964 4.988 -0.000) 19.609 1.687 ( 12.732 -0.257 -0.000) 12.734 1.976 ( -0.678 -1.991 0.000) 2.103 2.171 ( 10.765 -3.836 -0.000) 11.428 2.214 ( 9.545 3.091 -0.000) 10.033 2.588 ( 6.163 5.043 -0.000) 7.964 2.716 ( 3.406 6.986 -0.000) 7.773 3.073 ( 1.018 4.411 -0.000) 4.527 3.180 ( 30.916 0.786 -0.000) 30.926 3.308 ( 10.310 6.056 -0.000) 11.957 3.348 ( 10.500 9.617 -0.000) 14.239 3.363 ( 19.700 3.907 -0.000) 20.084 3.452 ( -0.630 -1.848 0.000) 1.953 3.697 ( 1.410 3.473 -0.000) 3.748 3.866 ( -0.662 1.562 0.000) 1.696 3.944 ( 0.930 5.728 0.000) 5.803 4.214 ( -2.735 5.214 0.000) 5.888 4.756 ( 4.623 -2.099 -0.000) 5.077 4.901 ( 1.465 4.098 -0.000) 4.352 5.494 ( 1.033 -4.089 -0.000) 4.217 5.658 ( -1.453 -5.269 0.000) 5.466 5.855 ( -1.510 -1.594 0.000) 2.196 5.925 ( -3.624 0.299 0.000) 3.636 ======================= Grid point 121 (53/75) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 6.177 5.133 -0.000) 8.031 1.629 ( 9.767 -2.564 -0.000) 10.097 1.995 ( 15.223 -4.816 -0.000) 15.967 2.015 ( 22.201 -1.275 -0.000) 22.237 2.368 ( 15.678 -3.159 -0.000) 15.993 2.406 ( 8.716 -4.803 -0.000) 9.952 2.788 ( 5.858 -6.561 -0.000) 8.795 2.813 ( 14.467 -0.652 -0.000) 14.482 3.162 ( 2.537 2.100 -0.000) 3.294 3.345 ( -1.372 -4.228 0.000) 4.445 3.346 ( 0.033 -9.969 -0.000) 9.969 3.438 ( 3.482 -1.049 -0.000) 3.637 3.713 ( 5.978 -4.824 -0.000) 7.682 3.791 ( -0.012 -7.887 -0.000) 7.887 3.882 ( 11.640 0.181 -0.000) 11.642 3.992 ( 20.916 -3.655 -0.000) 21.233 4.107 ( 19.942 -0.874 -0.000) 19.961 4.216 ( 13.403 -2.779 -0.000) 13.688 4.880 ( 6.093 -0.185 -0.000) 6.096 4.972 ( 3.962 -1.858 -0.000) 4.376 5.515 ( 0.834 3.135 -0.000) 3.244 5.629 ( -0.019 1.859 0.000) 1.859 5.775 ( -4.449 0.681 0.000) 4.501 5.851 ( -5.346 1.519 0.000) 5.557 ======================= Grid point 122 (54/75) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( -1.851 -7.178 0.000) 7.413 1.549 ( 7.178 1.851 -0.000) 7.413 2.275 ( 5.598 -14.931 -0.000) 15.946 2.275 ( 14.930 -5.598 -0.000) 15.945 2.415 ( 9.257 -18.180 -0.000) 20.401 2.415 ( 18.181 -9.258 -0.000) 20.402 2.905 ( 1.508 -12.758 0.000) 12.847 2.905 ( 12.759 -1.509 -0.000) 12.848 3.219 ( 5.652 -9.304 0.000) 10.886 3.219 ( 9.302 -5.651 -0.000) 10.884 3.312 ( 0.288 -7.715 0.000) 7.721 3.312 ( 7.714 -0.287 0.000) 7.719 3.702 ( 6.094 -6.097 -0.000) 8.621 3.702 ( 6.096 -6.094 -0.000) 8.620 3.971 ( 0.743 -1.948 0.000) 2.085 3.971 ( 1.948 -0.743 0.000) 2.085 4.445 ( 13.351 -18.288 -0.000) 22.643 4.445 ( 18.288 -13.351 -0.000) 22.643 4.950 ( 4.026 -7.338 -0.000) 8.370 4.950 ( 7.338 -4.026 -0.000) 8.370 5.600 ( -4.624 0.407 0.000) 4.642 5.600 ( -0.407 4.624 0.000) 4.642 5.785 ( -4.750 2.572 0.000) 5.402 5.785 ( -2.572 4.751 0.000) 5.402 ======================= Grid point 140 (55/75) ======================= q-point: (-0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 0.000 -8.110 -10.783) 13.492 0.971 ( 0.000 -29.145 -5.591) 29.676 1.229 ( 0.000 -3.738 -12.446) 12.995 1.310 ( 0.000 -3.839 3.267) 5.041 1.483 ( 0.000 -17.690 -0.453) 17.696 1.745 ( 0.000 -2.429 3.607) 4.349 1.924 ( 0.000 -13.430 5.854) 14.651 2.068 ( 0.000 -1.469 -1.138) 1.859 2.133 ( 0.000 -10.441 7.527) 12.872 2.280 ( 0.000 -19.187 1.558) 19.251 2.880 ( -0.000 1.686 -0.725) 1.835 2.915 ( 0.000 -5.968 -4.080) 7.229 3.073 ( 0.000 -3.996 0.162) 3.999 3.157 ( -0.000 1.441 -0.014) 1.441 3.192 ( 0.000 -3.828 -1.228) 4.020 3.368 ( 0.000 -6.667 2.500) 7.120 3.636 ( 0.000 -19.381 -1.174) 19.417 3.829 ( -0.000 1.443 8.615) 8.735 4.093 ( 0.000 -4.247 -4.534) 6.212 5.087 ( 0.000 -8.051 15.718) 17.660 5.877 ( -0.000 0.153 0.346) 0.378 5.886 ( -0.000 1.944 1.742) 2.610 5.961 ( -0.000 0.212 0.495) 0.539 5.971 ( -0.000 0.131 -0.315) 0.341 ======================= Grid point 145 (56/75) ======================= q-point: ( 0.69 -0.19 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( -2.810 2.809 1.815) 4.368 1.744 ( 1.177 -1.178 -1.490) 2.234 2.656 ( -5.454 5.454 -0.193) 7.715 2.673 ( -3.899 3.898 0.719) 5.560 2.778 ( -3.794 3.793 -2.560) 5.944 2.836 ( -1.456 1.456 2.740) 3.427 2.882 ( -5.013 5.013 -2.963) 7.684 2.968 ( -0.291 0.291 2.336) 2.372 3.359 ( -3.433 3.433 -0.951) 4.948 3.403 ( -2.091 2.092 4.026) 4.996 3.471 ( -4.530 4.531 -5.292) 8.310 3.541 ( -2.565 2.566 2.094) 4.189 3.874 ( -4.721 4.720 3.801) 7.683 3.928 ( -1.508 1.511 -4.439) 4.926 3.939 ( -2.119 2.117 -2.803) 4.102 4.000 ( 2.026 -2.027 3.404) 4.450 4.841 ( -7.342 7.342 0.611) 10.400 4.914 ( -4.548 4.548 -0.797) 6.481 5.125 ( -3.245 3.245 0.136) 4.591 5.130 ( -2.805 2.805 -0.049) 3.967 5.542 ( 0.432 -0.432 0.110) 0.621 5.586 ( 1.261 -1.262 -1.220) 2.161 5.616 ( 0.725 -0.725 0.541) 1.159 5.654 ( 3.648 -3.648 0.490) 5.182 ======================= Grid point 149 (57/75) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 0.000 -3.928 -3.186) 5.058 1.419 ( -0.000 -0.285 6.363) 6.369 1.436 ( 0.000 -5.045 1.597) 5.292 1.754 ( 0.000 -9.890 4.988) 11.077 1.867 ( 0.000 -6.037 1.513) 6.223 2.157 ( 0.000 -1.416 -0.411) 1.475 2.245 ( 0.000 -21.810 1.869) 21.890 2.415 ( 0.000 -17.917 0.855) 17.938 2.799 ( -0.000 2.726 -0.560) 2.783 3.009 ( 0.000 -19.810 -0.978) 19.835 3.067 ( -0.000 2.431 0.142) 2.435 3.085 ( 0.000 -10.183 -2.716) 10.539 3.236 ( 0.000 -10.912 -2.538) 11.203 3.302 ( 0.000 -3.806 -1.881) 4.245 3.547 ( 0.000 -8.003 1.060) 8.073 3.670 ( 0.000 -7.625 3.983) 8.603 3.807 ( 0.000 -12.204 -6.383) 13.772 4.123 ( 0.000 -7.200 1.497) 7.354 4.773 ( 0.000 -7.372 -1.802) 7.589 4.865 ( -0.000 1.244 0.961) 1.572 5.625 ( -0.000 8.270 -0.381) 8.278 5.767 ( -0.000 7.960 1.390) 8.080 5.866 ( -0.000 0.084 0.126) 0.152 5.967 ( -0.000 0.263 -0.118) 0.288 ======================= Grid point 150 (58/75) ======================= q-point: (-0.54 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 16.561 -5.456 -4.023) 17.894 1.330 ( 2.852 -4.810 1.923) 5.914 1.507 ( 8.746 -7.800 1.620) 11.830 1.583 ( 8.135 -13.778 4.082) 16.512 1.778 ( 3.382 -16.780 1.709) 17.203 1.952 ( 6.567 -8.606 6.076) 12.414 2.104 ( 15.849 -15.145 1.386) 21.966 2.329 ( 18.444 -2.387 -0.909) 18.620 2.505 ( 1.182 -28.692 2.308) 28.808 2.735 ( 0.319 -23.921 -2.263) 24.030 3.081 ( 11.913 -3.099 -3.074) 12.688 3.174 ( 12.445 -4.397 -2.049) 13.357 3.250 ( 2.904 -1.530 -1.406) 3.571 3.336 ( 16.666 0.352 -0.356) 16.673 3.449 ( 8.233 -9.793 -1.329) 12.862 3.553 ( 3.244 -10.962 -6.565) 13.183 3.625 ( 0.627 -2.420 5.589) 6.122 3.947 ( 0.883 -11.353 5.255) 12.541 4.511 ( 2.232 -16.296 -8.143) 18.354 4.861 ( -1.819 -1.304 7.923) 8.233 5.762 ( -1.229 5.950 0.540) 6.099 5.815 ( -3.515 2.650 0.210) 4.407 5.911 ( -0.686 2.682 0.285) 2.783 5.964 ( -0.625 1.039 0.451) 1.294 ======================= Grid point 160 (59/75) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -0.000 6.698 0.000) 6.698 1.072 ( -0.000 10.778 0.000) 10.778 1.561 ( 0.000 -0.472 -0.000) 0.472 2.007 ( 0.000 -3.438 -0.000) 3.438 2.049 ( 0.000 -2.765 -0.000) 2.765 2.114 ( -0.000 4.121 0.000) 4.121 2.531 ( -0.000 4.586 0.000) 4.586 2.691 ( -0.000 6.700 0.000) 6.700 2.741 ( 0.000 -0.176 -0.000) 0.176 3.037 ( 0.000 -1.271 -0.000) 1.271 3.063 ( -0.000 4.442 0.000) 4.442 3.309 ( -0.000 11.562 0.000) 11.562 3.310 ( -0.000 9.660 0.000) 9.660 3.462 ( 0.000 -1.968 -0.000) 1.968 3.685 ( -0.000 3.438 0.000) 3.438 3.874 ( -0.000 2.278 0.000) 2.278 3.938 ( -0.000 6.414 0.000) 6.414 4.243 ( -0.000 5.774 0.000) 5.774 4.711 ( 0.000 -2.984 -0.000) 2.984 4.888 ( -0.000 3.690 0.000) 3.690 5.484 ( 0.000 -4.162 -0.000) 4.162 5.674 ( 0.000 -7.067 -0.000) 7.067 5.868 ( 0.000 -0.256 -0.000) 0.256 5.960 ( -0.000 0.107 0.000) 0.107 ======================= Grid point 161 (60/75) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 2.837 5.596 -0.000) 6.274 1.314 ( 16.671 1.236 -0.000) 16.717 1.657 ( 13.736 -2.587 -0.000) 13.977 1.885 ( 0.369 -7.538 -0.000) 7.547 2.091 ( 11.806 -4.193 -0.000) 12.528 2.247 ( 7.442 -0.206 -0.000) 7.445 2.585 ( 8.174 -5.375 -0.000) 9.782 2.697 ( 3.609 -8.054 -0.000) 8.826 3.130 ( 1.131 1.722 -0.000) 2.060 3.164 ( 32.348 -1.553 -0.000) 32.386 3.311 ( 17.366 -2.880 -0.000) 17.603 3.370 ( 10.227 -6.647 -0.000) 12.197 3.380 ( -0.421 -4.218 -0.000) 4.239 3.476 ( 8.011 1.230 -0.000) 8.105 3.680 ( 2.852 -4.943 -0.000) 5.707 3.811 ( -1.395 -8.307 -0.000) 8.424 3.995 ( 0.466 -0.558 -0.000) 0.727 4.216 ( -2.630 -4.588 0.000) 5.289 4.787 ( 3.473 3.230 -0.000) 4.743 4.917 ( 1.744 -1.340 -0.000) 2.199 5.500 ( 0.575 4.418 0.000) 4.456 5.630 ( -0.161 2.889 0.000) 2.894 5.842 ( -2.389 0.024 0.000) 2.389 5.933 ( -3.077 0.609 0.000) 3.137 ======================= Grid point 162 (61/75) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 6.589 1.374 -0.000) 6.730 1.541 ( 4.815 -6.412 -0.000) 8.019 1.880 ( 19.687 -6.443 -0.000) 20.715 1.979 ( 22.801 -2.449 -0.000) 22.932 2.195 ( 4.233 -17.719 -0.000) 18.217 2.257 ( 10.378 -10.587 -0.000) 14.826 2.615 ( 13.588 -8.727 -0.000) 16.150 2.773 ( 17.163 -2.980 -0.000) 17.420 3.007 ( 2.996 -20.918 -0.000) 21.132 3.187 ( 0.141 -15.537 -0.000) 15.538 3.219 ( 3.006 1.582 -0.000) 3.397 3.337 ( -0.105 -6.468 -0.000) 6.469 3.589 ( 5.919 -6.624 -0.000) 8.883 3.609 ( 3.791 -8.408 -0.000) 9.223 3.869 ( 13.407 -1.130 -0.000) 13.455 3.896 ( 19.281 -5.929 -0.000) 20.171 4.029 ( 17.714 -8.243 -0.000) 19.538 4.102 ( 10.356 -9.705 -0.000) 14.192 4.838 ( 3.646 -4.468 -0.000) 5.767 4.881 ( 2.796 -7.308 -0.000) 7.824 5.613 ( -0.731 6.214 0.000) 6.257 5.681 ( -3.415 2.850 0.000) 4.448 5.824 ( -2.043 4.043 0.000) 4.530 5.881 ( -4.469 1.567 0.000) 4.736 ======================= Grid point 182 (62/75) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( -0.000 -0.000 -12.624) 12.624 0.584 ( -0.000 -0.000 -12.624) 12.624 1.248 ( -0.000 -0.000 -17.659) 17.659 1.271 ( 0.000 0.000 3.346) 3.346 1.271 ( 0.000 0.000 3.346) 3.346 1.722 ( 0.000 0.000 3.736) 3.736 1.722 ( 0.000 0.000 3.736) 3.736 2.053 ( -0.000 -0.000 -1.150) 1.150 2.053 ( -0.000 -0.000 -1.150) 1.150 2.086 ( 0.000 0.000 13.277) 13.277 2.897 ( -0.000 -0.000 -0.675) 0.675 2.897 ( -0.000 -0.000 -0.675) 0.675 3.041 ( 0.000 0.000 1.306) 1.306 3.171 ( -0.000 -0.000 -0.062) 0.062 3.171 ( -0.000 -0.000 -0.062) 0.062 3.212 ( -0.000 -0.000 -3.045) 3.045 3.500 ( 0.000 0.000 1.999) 1.999 3.826 ( 0.000 0.000 8.832) 8.832 4.061 ( -0.000 -0.000 -3.115) 3.115 4.867 ( 0.000 0.000 10.488) 10.488 5.879 ( 0.000 0.000 0.366) 0.366 5.879 ( 0.000 0.000 0.366) 0.366 5.972 ( -0.000 -0.000 -0.332) 0.332 5.972 ( -0.000 -0.000 -0.332) 0.332 ======================= Grid point 191 (63/75) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 0.000 -6.834 -6.281) 9.282 1.329 ( 0.000 -5.848 3.468) 6.799 1.362 ( 0.000 -6.288 1.525) 6.470 1.542 ( 0.000 -13.764 3.804) 14.279 1.758 ( 0.000 -4.995 1.924) 5.353 1.787 ( 0.000 -21.362 4.195) 21.770 2.022 ( 0.000 -21.279 3.082) 21.501 2.120 ( 0.000 -2.149 -0.436) 2.193 2.494 ( 0.000 -29.313 2.606) 29.429 2.733 ( 0.000 -24.845 -2.204) 24.943 2.852 ( -0.000 2.653 -0.604) 2.721 3.110 ( 0.000 -5.011 -4.614) 6.812 3.116 ( -0.000 2.530 0.093) 2.532 3.242 ( 0.000 -2.638 -0.865) 2.776 3.397 ( 0.000 -8.503 -1.784) 8.688 3.522 ( 0.000 -12.847 -8.858) 15.605 3.625 ( -0.000 -0.433 7.002) 7.015 3.939 ( 0.000 -12.230 5.443) 13.386 4.495 ( 0.000 -18.248 -8.584) 20.167 4.885 ( 0.000 -1.567 9.224) 9.356 5.773 ( -0.000 6.533 0.452) 6.548 5.868 ( -0.000 0.153 0.185) 0.240 5.895 ( -0.000 4.992 1.151) 5.123 5.972 ( -0.000 0.259 -0.170) 0.309 ======================= Grid point 192 (64/75) ======================= q-point: (-0.49 -0.26 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 10.564 -10.564 -6.440) 16.268 1.142 ( 11.203 -11.203 -2.059) 15.977 1.319 ( 7.031 -7.031 0.468) 9.955 1.361 ( 6.911 -6.911 4.693) 10.842 1.561 ( 8.332 -8.332 -0.276) 11.786 1.765 ( 5.606 -5.606 10.658) 13.283 1.962 ( 13.877 -13.877 2.104) 19.738 1.994 ( 12.503 -12.503 4.897) 18.347 2.285 ( 9.750 -9.750 -1.039) 13.828 2.307 ( 11.140 -11.140 -0.112) 15.755 2.997 ( 5.766 -5.766 -3.231) 8.771 3.054 ( 8.217 -8.217 -1.742) 11.751 3.224 ( 3.028 -3.028 -0.303) 4.293 3.228 ( 7.512 -7.512 -5.121) 11.793 3.347 ( 7.855 -7.855 -3.627) 11.686 3.347 ( 2.530 -2.530 -1.636) 3.935 3.631 ( -1.146 1.146 8.230) 8.388 3.731 ( 8.087 -8.087 2.804) 11.776 4.272 ( 7.429 -7.429 -9.665) 14.276 4.810 ( 3.494 -3.494 13.988) 14.836 5.834 ( -2.030 2.030 0.097) 2.873 5.859 ( -1.742 1.742 1.270) 2.771 5.952 ( -1.388 1.388 -0.569) 2.043 5.974 ( 0.045 -0.045 0.586) 0.589 ======================= Grid point 202 (65/75) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -0.000 2.303 0.000) 2.303 1.238 ( -0.000 6.442 0.000) 6.442 1.520 ( 0.000 -3.806 -0.000) 3.806 1.891 ( 0.000 -8.409 -0.000) 8.409 1.968 ( 0.000 -5.501 -0.000) 5.501 2.165 ( -0.000 1.146 0.000) 1.146 2.508 ( 0.000 -7.353 -0.000) 7.353 2.661 ( 0.000 -8.501 -0.000) 8.501 2.758 ( -0.000 1.873 0.000) 1.873 3.032 ( -0.000 0.831 0.000) 0.831 3.119 ( -0.000 1.583 0.000) 1.583 3.347 ( 0.000 -8.549 -0.000) 8.549 3.385 ( 0.000 -3.513 -0.000) 3.513 3.434 ( -0.000 0.203 0.000) 0.203 3.658 ( 0.000 -5.926 -0.000) 5.926 3.827 ( 0.000 -8.426 -0.000) 8.426 3.993 ( 0.000 -0.848 -0.000) 0.848 4.244 ( 0.000 -5.215 -0.000) 5.215 4.753 ( -0.000 4.744 0.000) 4.744 4.901 ( 0.000 -1.018 -0.000) 1.018 5.494 ( -0.000 4.943 0.000) 4.943 5.632 ( -0.000 3.100 0.000) 3.100 5.865 ( 0.000 -0.103 -0.000) 0.103 5.963 ( -0.000 0.228 0.000) 0.228 ======================= Grid point 203 (66/75) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 14.953 -2.434 -0.000) 15.149 1.320 ( 2.300 0.638 -0.000) 2.387 1.597 ( 15.838 -3.534 -0.000) 16.228 1.705 ( 1.647 -10.631 -0.000) 10.757 2.010 ( 13.502 -4.528 -0.000) 14.241 2.144 ( 0.892 -13.746 -0.000) 13.775 2.424 ( 16.326 -7.841 -0.000) 18.111 2.442 ( 4.897 -17.682 -0.000) 18.347 2.997 ( -0.136 -23.567 -0.000) 23.568 3.121 ( 19.719 -5.049 -0.000) 20.355 3.173 ( 1.761 1.074 -0.000) 2.063 3.238 ( 7.096 -12.204 -0.000) 14.117 3.329 ( 23.530 0.067 -0.000) 23.530 3.396 ( 5.533 -7.423 -0.000) 9.258 3.558 ( 5.053 -6.542 -0.000) 8.266 3.626 ( 1.032 -7.046 -0.000) 7.121 3.917 ( 1.793 -7.713 -0.000) 7.919 4.076 ( -0.937 -10.032 -0.000) 10.076 4.801 ( 0.690 -2.808 -0.000) 2.892 4.852 ( 0.425 -5.876 -0.000) 5.892 5.625 ( -0.542 7.506 0.000) 7.525 5.731 ( -1.901 6.041 0.000) 6.333 5.855 ( -1.050 1.521 0.000) 1.848 5.947 ( -2.280 0.761 0.000) 2.404 ======================= Grid point 205 (67/75) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 2.718 -7.120 -0.000) 7.622 1.404 ( 7.120 -2.718 -0.000) 7.621 1.758 ( 7.532 -21.887 -0.000) 23.147 1.758 ( 21.887 -7.532 -0.000) 23.147 1.951 ( 2.952 -18.079 -0.000) 18.319 1.951 ( 18.080 -2.952 -0.000) 18.319 2.512 ( 2.933 -24.379 -0.000) 24.555 2.512 ( 24.379 -2.933 -0.000) 24.555 2.776 ( 1.869 -24.032 -0.000) 24.105 2.776 ( 24.032 -1.869 -0.000) 24.104 3.243 ( -0.159 -3.893 -0.000) 3.897 3.243 ( 3.893 0.159 -0.000) 3.897 3.490 ( 4.540 -4.561 0.000) 6.435 3.490 ( 4.561 -4.539 0.000) 6.435 3.751 ( 13.152 -19.969 -0.000) 23.911 3.751 ( 19.969 -13.152 -0.000) 23.911 3.847 ( 3.655 -10.535 0.000) 11.151 3.847 ( 10.534 -3.654 0.000) 11.149 4.740 ( 5.062 -5.222 -0.000) 7.273 4.740 ( 5.222 -5.062 0.000) 7.272 5.726 ( -5.225 2.013 0.000) 5.599 5.726 ( -2.013 5.225 0.000) 5.599 5.906 ( -3.369 1.381 0.000) 3.641 5.906 ( -1.381 3.369 0.000) 3.642 ======================= Grid point 234 (68/75) ======================= q-point: (-0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 0.000 -5.610 -8.684) 10.339 1.079 ( 0.000 -21.176 -4.527) 21.654 1.228 ( 0.000 -4.256 4.566) 6.241 1.307 ( 0.000 -8.615 0.984) 8.671 1.495 ( 0.000 -10.496 1.173) 10.561 1.684 ( 0.000 -2.686 2.181) 3.460 1.738 ( 0.000 -6.539 11.514) 13.241 1.965 ( 0.000 -23.512 5.041) 24.046 2.084 ( 0.000 -1.448 -0.454) 1.517 2.283 ( 0.000 -19.828 -0.460) 19.833 2.894 ( -0.000 1.600 -0.542) 1.689 2.978 ( 0.000 -7.210 -3.155) 7.870 3.155 ( 0.000 -5.205 -3.590) 6.323 3.156 ( -0.000 1.530 0.013) 1.530 3.252 ( 0.000 -5.737 -4.920) 7.558 3.354 ( 0.000 -6.021 -2.339) 6.460 3.644 ( -0.000 0.964 8.270) 8.326 3.664 ( 0.000 -13.749 0.778) 13.771 4.208 ( 0.000 -9.487 -8.329) 12.624 4.766 ( 0.000 -10.604 15.513) 18.791 5.858 ( -0.000 2.141 0.975) 2.353 5.871 ( -0.000 0.118 0.219) 0.249 5.959 ( -0.000 1.984 -0.041) 1.984 5.976 ( -0.000 0.161 -0.199) 0.256 ======================= Grid point 245 (69/75) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 0.000 -1.835 -0.000) 1.835 1.319 ( -0.000 2.181 0.000) 2.181 1.419 ( 0.000 -6.498 -0.000) 6.498 1.701 ( 0.000 -10.961 -0.000) 10.961 1.851 ( 0.000 -6.348 -0.000) 6.348 2.161 ( 0.000 -1.377 -0.000) 1.377 2.227 ( 0.000 -21.838 -0.000) 21.838 2.401 ( 0.000 -18.236 -0.000) 18.236 2.805 ( -0.000 2.818 0.000) 2.818 2.999 ( 0.000 -24.243 -0.000) 24.243 3.065 ( -0.000 2.429 0.000) 2.429 3.155 ( -0.000 1.110 0.000) 1.110 3.217 ( 0.000 -17.211 -0.000) 17.211 3.371 ( 0.000 -5.704 -0.000) 5.704 3.521 ( 0.000 -6.984 -0.000) 6.984 3.623 ( 0.000 -8.190 -0.000) 8.190 3.901 ( 0.000 -8.851 -0.000) 8.851 4.087 ( 0.000 -11.106 -0.000) 11.106 4.797 ( 0.000 -1.564 -0.000) 1.564 4.851 ( 0.000 -4.913 -0.000) 4.913 5.631 ( -0.000 8.059 0.000) 8.059 5.751 ( -0.000 7.671 0.000) 7.671 5.864 ( -0.000 0.045 0.000) 0.045 5.968 ( -0.000 0.297 0.000) 0.297 ======================= Grid point 247 (70/75) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 13.813 -4.420 -0.000) 14.503 1.293 ( 3.608 -3.191 -0.000) 4.817 1.501 ( 3.317 -10.361 -0.000) 10.879 1.510 ( 15.686 -7.527 -0.000) 17.398 1.760 ( 2.611 -19.843 -0.000) 20.015 1.889 ( 6.380 -10.895 -0.000) 12.626 2.085 ( 15.742 -15.465 -0.000) 22.068 2.339 ( 19.338 -2.514 -0.000) 19.500 2.477 ( 1.456 -29.013 -0.000) 29.050 2.760 ( 0.443 -25.788 -0.000) 25.792 3.123 ( 19.834 -2.999 -0.000) 20.059 3.183 ( 2.426 -1.783 -0.000) 3.011 3.297 ( 5.855 -3.421 -0.000) 6.781 3.343 ( 18.949 1.148 -0.000) 18.984 3.437 ( 4.339 -6.879 -0.000) 8.134 3.537 ( 1.020 -3.887 -0.000) 4.019 3.724 ( 3.408 -10.458 -0.000) 10.999 3.827 ( 0.718 -15.279 -0.000) 15.296 4.682 ( 0.767 -8.679 -0.000) 8.713 4.695 ( 0.472 -9.831 -0.000) 9.842 5.756 ( -1.191 5.752 0.000) 5.874 5.813 ( -3.785 2.294 0.000) 4.426 5.908 ( 0.739 3.596 -0.000) 3.671 5.960 ( -1.670 0.484 0.000) 1.739 ======================= Grid point 278 (71/75) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -0.000 -0.000 -9.711) 9.711 0.817 ( -0.000 -0.000 -9.711) 9.711 1.184 ( 0.000 0.000 4.914) 4.914 1.184 ( 0.000 0.000 4.914) 4.914 1.433 ( -0.000 -0.000 -2.382) 2.382 1.658 ( 0.000 0.000 2.279) 2.279 1.658 ( 0.000 0.000 2.279) 2.279 1.746 ( 0.000 0.000 16.767) 16.767 2.069 ( -0.000 -0.000 -0.465) 0.465 2.069 ( -0.000 -0.000 -0.465) 0.465 2.910 ( -0.000 -0.000 -0.507) 0.507 2.910 ( -0.000 -0.000 -0.507) 0.507 3.119 ( -0.000 -0.000 -7.828) 7.828 3.172 ( -0.000 -0.000 -0.022) 0.022 3.172 ( -0.000 -0.000 -0.022) 0.022 3.268 ( -0.000 -0.000 -0.909) 0.909 3.538 ( -0.000 -0.000 -3.735) 3.735 3.647 ( 0.000 0.000 7.486) 7.486 4.125 ( -0.000 -0.000 -5.027) 5.027 4.612 ( 0.000 0.000 13.892) 13.892 5.872 ( 0.000 0.000 0.231) 0.231 5.872 ( 0.000 0.000 0.231) 0.231 5.978 ( -0.000 -0.000 -0.208) 0.208 5.978 ( -0.000 -0.000 -0.208) 0.208 ======================= Grid point 291 (72/75) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 0.000 -4.604 -0.000) 4.604 1.283 ( 0.000 -7.377 -0.000) 7.377 1.319 ( 0.000 -2.829 -0.000) 2.829 1.492 ( 0.000 -10.519 -0.000) 10.519 1.738 ( 0.000 -5.169 -0.000) 5.169 1.748 ( 0.000 -24.722 -0.000) 24.722 1.987 ( 0.000 -23.895 -0.000) 23.895 2.124 ( 0.000 -2.139 -0.000) 2.139 2.463 ( 0.000 -29.847 -0.000) 29.847 2.757 ( 0.000 -26.964 -0.000) 26.964 2.859 ( -0.000 2.631 0.000) 2.631 3.115 ( -0.000 2.577 0.000) 2.577 3.166 ( 0.000 -2.404 -0.000) 2.404 3.266 ( 0.000 -5.544 -0.000) 5.544 3.407 ( 0.000 -4.771 -0.000) 4.771 3.536 ( 0.000 -2.673 -0.000) 2.673 3.691 ( 0.000 -10.824 -0.000) 10.824 3.820 ( 0.000 -15.899 -0.000) 15.899 4.680 ( 0.000 -10.180 -0.000) 10.180 4.696 ( 0.000 -11.242 -0.000) 11.242 5.768 ( -0.000 5.838 0.000) 5.838 5.866 ( -0.000 0.127 0.000) 0.127 5.883 ( -0.000 5.645 0.000) 5.645 5.974 ( -0.000 0.281 0.000) 0.281 ======================= Grid point 293 (73/75) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 3.036 -13.338 -0.000) 13.679 1.156 ( 13.338 -3.035 -0.000) 13.679 1.303 ( 5.029 -10.924 -0.000) 12.026 1.303 ( 10.924 -5.029 -0.000) 12.026 1.591 ( 2.839 -12.188 -0.000) 12.515 1.591 ( 12.188 -2.838 0.000) 12.514 1.944 ( 2.856 -24.783 -0.000) 24.947 1.944 ( 24.782 -2.856 -0.000) 24.947 2.302 ( 1.463 -19.963 -0.000) 20.017 2.302 ( 19.963 -1.463 -0.000) 20.017 3.057 ( 3.702 -11.272 -0.000) 11.864 3.057 ( 11.272 -3.704 -0.000) 11.865 3.238 ( 4.352 -7.299 -0.000) 8.498 3.238 ( 7.300 -4.353 -0.000) 8.499 3.410 ( -1.514 -8.659 0.000) 8.790 3.410 ( 8.659 1.514 -0.000) 8.790 3.603 ( 3.436 -3.924 0.000) 5.216 3.603 ( 3.922 -3.434 0.000) 5.213 4.522 ( 6.910 -6.914 0.000) 9.775 4.522 ( 6.913 -6.910 0.000) 9.774 5.839 ( -2.825 0.967 0.000) 2.986 5.839 ( -0.967 2.825 0.000) 2.986 5.963 ( -1.680 -0.041 0.000) 1.681 5.963 ( 0.041 1.680 0.000) 1.681 ======================= Grid point 336 (74/75) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 0.000 -4.084 -0.000) 4.084 1.133 ( 0.000 -15.493 -0.000) 15.493 1.157 ( 0.000 -5.164 -0.000) 5.164 1.284 ( 0.000 -12.660 -0.000) 12.660 1.474 ( 0.000 -2.603 -0.000) 2.603 1.588 ( 0.000 -13.499 -0.000) 13.499 1.661 ( 0.000 -2.791 -0.000) 2.791 1.919 ( 0.000 -24.912 -0.000) 24.912 2.088 ( 0.000 -1.437 -0.000) 1.437 2.287 ( 0.000 -20.108 -0.000) 20.108 2.900 ( -0.000 1.564 0.000) 1.564 3.023 ( 0.000 -9.785 -0.000) 9.785 3.156 ( -0.000 1.567 0.000) 1.567 3.168 ( 0.000 -3.436 -0.000) 3.436 3.326 ( 0.000 -4.936 -0.000) 4.936 3.433 ( 0.000 -11.049 -0.000) 11.049 3.569 ( 0.000 -1.793 -0.000) 1.793 3.588 ( 0.000 -4.466 -0.000) 4.466 4.452 ( 0.000 -11.760 -0.000) 11.760 4.454 ( 0.000 -12.158 -0.000) 12.158 5.847 ( -0.000 2.479 0.000) 2.479 5.869 ( -0.000 0.105 0.000) 0.105 5.959 ( -0.000 2.364 0.000) 2.364 5.979 ( -0.000 0.171 0.000) 0.171 ======================= Grid point 382 (75/75) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -0.000 -0.000 -0.003) 0.003 0.946 ( -0.000 -0.000 -0.003) 0.003 1.105 ( -0.000 -0.000 -0.001) 0.001 1.105 ( -0.000 -0.000 -0.001) 0.001 1.493 ( -0.000 -0.000 -6.610) 6.610 1.493 ( 0.000 0.000 6.608) 6.608 1.634 ( -0.000 -0.000 -0.000) 0.000 1.634 ( -0.000 -0.000 -0.000) 0.000 2.074 ( -0.000 -0.000 -0.000) 0.000 2.074 ( -0.000 -0.000 -0.000) 0.000 2.915 ( -0.000 -0.000 -0.000) 0.000 2.915 ( -0.000 -0.000 -0.000) 0.000 3.172 ( -0.000 -0.000 -0.001) 0.001 3.172 ( -0.000 -0.000 -0.001) 0.001 3.255 ( -0.000 -0.000 -3.166) 3.166 3.255 ( 0.000 0.000 3.164) 3.164 3.564 ( -0.000 -0.000 -0.394) 0.394 3.564 ( 0.000 0.000 0.388) 0.388 4.321 ( -0.000 -0.000 -13.266) 13.266 4.321 ( 0.000 0.000 13.260) 13.260 5.870 ( -0.000 -0.000 -0.000) 0.000 5.870 ( -0.000 -0.000 -0.000) 0.000 5.980 ( -0.000 -0.000 -0.000) 0.000 5.980 ( -0.000 -0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15552 10.0 631.844 631.844 609.406 0.000 0.000 -0.000 3/15552 20.0 140.646 140.646 105.659 0.000 0.000 -0.000 3/15552 30.0 60.736 60.736 33.440 0.000 0.000 -0.000 3/15552 40.0 37.809 37.809 17.397 0.000 0.000 -0.000 3/15552 50.0 27.634 27.634 11.433 0.000 0.000 -0.000 3/15552 60.0 21.907 21.907 8.492 0.000 -0.000 -0.000 3/15552 70.0 18.225 18.225 6.774 0.000 -0.000 -0.000 3/15552 80.0 15.650 15.650 5.653 0.000 -0.000 -0.000 3/15552 90.0 13.741 13.741 4.864 0.000 -0.000 -0.000 3/15552 100.0 12.265 12.265 4.277 0.000 -0.000 -0.000 3/15552 110.0 11.086 11.086 3.822 0.000 -0.000 -0.000 3/15552 120.0 10.122 10.122 3.459 0.000 -0.000 -0.000 3/15552 130.0 9.317 9.317 3.161 0.000 -0.000 -0.000 3/15552 140.0 8.634 8.634 2.913 0.000 -0.000 -0.000 3/15552 150.0 8.046 8.046 2.702 0.000 -0.000 -0.000 3/15552 160.0 7.535 7.535 2.520 0.000 -0.000 -0.000 3/15552 170.0 7.087 7.087 2.362 0.000 -0.000 -0.000 3/15552 180.0 6.690 6.690 2.224 0.000 -0.000 -0.000 3/15552 190.0 6.335 6.335 2.101 0.000 -0.000 -0.000 3/15552 200.0 6.017 6.017 1.991 0.000 -0.000 -0.000 3/15552 210.0 5.730 5.730 1.893 0.000 -0.000 -0.000 3/15552 220.0 5.469 5.469 1.803 0.000 -0.000 -0.000 3/15552 230.0 5.231 5.231 1.723 0.000 -0.000 -0.000 3/15552 240.0 5.013 5.013 1.649 0.000 -0.000 -0.000 3/15552 250.0 4.813 4.813 1.581 0.000 -0.000 -0.000 3/15552 260.0 4.628 4.628 1.519 0.000 -0.000 -0.000 3/15552 270.0 4.458 4.458 1.461 0.000 -0.000 -0.000 3/15552 280.0 4.299 4.299 1.408 0.000 -0.000 -0.000 3/15552 290.0 4.151 4.151 1.359 0.000 -0.000 -0.000 3/15552 300.0 4.013 4.013 1.313 0.000 -0.000 -0.000 3/15552 310.0 3.884 3.884 1.270 0.000 -0.000 -0.000 3/15552 320.0 3.764 3.764 1.229 0.000 -0.000 -0.000 3/15552 330.0 3.650 3.650 1.192 0.000 -0.000 -0.000 3/15552 340.0 3.543 3.543 1.156 0.000 -0.000 -0.000 3/15552 350.0 3.443 3.443 1.123 0.000 -0.000 -0.000 3/15552 360.0 3.348 3.348 1.091 0.000 -0.000 -0.000 3/15552 370.0 3.258 3.258 1.062 0.000 -0.000 -0.000 3/15552 380.0 3.172 3.172 1.033 0.000 -0.000 -0.000 3/15552 390.0 3.091 3.091 1.007 0.000 -0.000 -0.000 3/15552 400.0 3.015 3.015 0.981 0.000 -0.000 -0.000 3/15552 410.0 2.941 2.941 0.957 0.000 -0.000 -0.000 3/15552 420.0 2.872 2.872 0.934 0.000 -0.000 -0.000 3/15552 430.0 2.805 2.805 0.912 0.000 -0.000 -0.000 3/15552 440.0 2.742 2.742 0.892 0.000 -0.000 -0.000 3/15552 450.0 2.681 2.681 0.872 0.000 -0.000 -0.000 3/15552 460.0 2.624 2.624 0.853 0.000 -0.000 -0.000 3/15552 470.0 2.568 2.568 0.834 0.000 -0.000 -0.000 3/15552 480.0 2.515 2.515 0.817 0.000 -0.000 -0.000 3/15552 490.0 2.464 2.464 0.800 0.000 -0.000 -0.000 3/15552 500.0 2.415 2.415 0.784 0.000 -0.000 -0.000 3/15552 510.0 2.368 2.368 0.769 0.000 -0.000 -0.000 3/15552 520.0 2.322 2.322 0.754 0.000 -0.000 -0.000 3/15552 530.0 2.279 2.279 0.740 0.000 -0.000 -0.000 3/15552 540.0 2.237 2.237 0.726 0.000 -0.000 -0.000 3/15552 550.0 2.196 2.196 0.713 0.000 -0.000 -0.000 3/15552 560.0 2.157 2.157 0.700 0.000 -0.000 -0.000 3/15552 570.0 2.120 2.120 0.688 0.000 -0.000 -0.000 3/15552 580.0 2.084 2.084 0.676 0.000 -0.000 -0.000 3/15552 590.0 2.048 2.048 0.664 0.000 -0.000 -0.000 3/15552 600.0 2.014 2.014 0.653 0.000 -0.000 -0.000 3/15552 610.0 1.982 1.982 0.642 0.000 -0.000 -0.000 3/15552 620.0 1.950 1.950 0.632 0.000 -0.000 -0.000 3/15552 630.0 1.919 1.919 0.622 0.000 -0.000 -0.000 3/15552 640.0 1.889 1.889 0.612 0.000 -0.000 -0.000 3/15552 650.0 1.860 1.860 0.603 0.000 -0.000 -0.000 3/15552 660.0 1.832 1.832 0.594 0.000 -0.000 -0.000 3/15552 670.0 1.805 1.805 0.585 0.000 -0.000 -0.000 3/15552 680.0 1.779 1.779 0.576 0.000 -0.000 -0.000 3/15552 690.0 1.753 1.753 0.568 0.000 -0.000 -0.000 3/15552 700.0 1.728 1.728 0.560 0.000 -0.000 -0.000 3/15552 710.0 1.704 1.704 0.552 0.000 -0.000 -0.000 3/15552 720.0 1.680 1.680 0.544 0.000 -0.000 -0.000 3/15552 730.0 1.657 1.657 0.537 0.000 -0.000 -0.000 3/15552 740.0 1.635 1.635 0.530 0.000 -0.000 -0.000 3/15552 750.0 1.613 1.613 0.522 0.000 -0.000 -0.000 3/15552 760.0 1.592 1.592 0.516 0.000 -0.000 -0.000 3/15552 770.0 1.572 1.572 0.509 0.000 -0.000 -0.000 3/15552 780.0 1.552 1.552 0.502 0.000 -0.000 -0.000 3/15552 790.0 1.532 1.532 0.496 0.000 -0.000 -0.000 3/15552 800.0 1.513 1.513 0.490 0.000 -0.000 -0.000 3/15552 810.0 1.494 1.494 0.484 0.000 -0.000 -0.000 3/15552 820.0 1.476 1.476 0.478 0.000 -0.000 -0.000 3/15552 830.0 1.459 1.459 0.472 0.000 -0.000 -0.000 3/15552 840.0 1.441 1.441 0.466 0.000 -0.000 -0.000 3/15552 850.0 1.424 1.424 0.461 0.000 -0.000 -0.000 3/15552 860.0 1.408 1.408 0.456 0.000 -0.000 -0.000 3/15552 870.0 1.392 1.392 0.450 0.000 -0.000 -0.000 3/15552 880.0 1.376 1.376 0.445 0.000 -0.000 -0.000 3/15552 890.0 1.361 1.361 0.440 0.000 -0.000 -0.000 3/15552 900.0 1.346 1.346 0.435 0.000 -0.000 -0.000 3/15552 910.0 1.331 1.331 0.431 0.000 -0.000 -0.000 3/15552 920.0 1.317 1.317 0.426 0.000 -0.000 -0.000 3/15552 930.0 1.302 1.302 0.421 0.000 -0.000 -0.000 3/15552 940.0 1.289 1.289 0.417 0.000 -0.000 -0.000 3/15552 950.0 1.275 1.275 0.412 0.000 -0.000 -0.000 3/15552 960.0 1.262 1.262 0.408 0.000 -0.000 -0.000 3/15552 970.0 1.249 1.249 0.404 0.000 -0.000 -0.000 3/15552 980.0 1.236 1.236 0.400 0.000 -0.000 -0.000 3/15552 990.0 1.224 1.224 0.396 0.000 -0.000 -0.000 3/15552 1000.0 1.212 1.212 0.392 0.000 -0.000 -0.000 3/15552 Thermal conductivity related properties were written into "kappa-m1972.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:26:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|