----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:29:03]------------------------- Compiled with OpenMP support (max 48 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 -2.784696250000001 2.784696250000001 5.626346560000000 b 2.784696250000001 -2.784696250000001 5.626346560000000 c 2.784696250000001 2.784696250000001 -5.626346560000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 *3 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 4 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 *5 S 0.75152050810190 0.75152050810190 0.00000000000000 32.065 6 S 0.24847949189810 0.24847949189810 0.00000000000000 32.065 7 S 0.99847949189810 0.49847949189810 0.50000000000000 32.065 8 S 0.50152050810190 0.00152050810190 0.50000000000000 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.569392500000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.569392500000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.252693120000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 2 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 2 *5 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 3 6 Nd 0.00000000000000 0.50000000000000 0.25000000000000 144.242 > 4 7 Nd 0.50000000000000 0.50000000000000 0.50000000000000 144.242 > 3 8 Nd 0.50000000000000 0.00000000000000 0.75000000000000 144.242 > 4 *9 S 0.50000000000000 0.50000000000000 0.25152050810190 32.065 > 5 10 S 0.00000000000000 0.00000000000000 0.24847949189810 32.065 > 6 11 S 0.00000000000000 0.50000000000000 0.49847949189810 32.065 > 7 12 S 0.00000000000000 0.50000000000000 0.00152050810190 32.065 > 8 13 S 0.00000000000000 0.00000000000000 0.75152050810190 32.065 > 5 14 S 0.50000000000000 0.50000000000000 0.74847949189810 32.065 > 6 15 S 0.50000000000000 0.00000000000000 0.99847949189810 32.065 > 7 16 S 0.50000000000000 0.00000000000000 0.50152050810190 32.065 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.708177500000005 0.000000000000000 0.000000000000000 b 0.000000000000000 16.708177500000005 0.000000000000000 c 0.000000000000000 0.000000000000000 11.252693120000000 Atomic positions (fractional): *1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 2 11 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 2 12 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 2 13 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 2 14 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 2 15 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 2 16 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 2 17 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 2 18 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 2 19 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 20 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 1 21 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 1 22 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 1 23 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 1 24 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 1 25 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 1 26 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 1 27 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 1 28 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 2 29 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 2 30 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 2 31 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 2 32 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 2 33 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 2 34 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 2 35 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 2 36 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 2 *37 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 3 38 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 3 39 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 3 40 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 3 41 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 3 42 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 3 43 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 3 44 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 3 45 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 3 46 Nd 0.00000000000000 0.16666666666667 0.25000000000000 144.242 > 4 47 Nd 0.33333333333333 0.16666666666667 0.25000000000000 144.242 > 4 48 Nd 0.66666666666667 0.16666666666667 0.25000000000000 144.242 > 4 49 Nd 0.00000000000000 0.50000000000000 0.25000000000000 144.242 > 4 50 Nd 0.33333333333333 0.50000000000000 0.25000000000000 144.242 > 4 51 Nd 0.66666666666667 0.50000000000000 0.25000000000000 144.242 > 4 52 Nd 0.00000000000000 0.83333333333333 0.25000000000000 144.242 > 4 53 Nd 0.33333333333333 0.83333333333333 0.25000000000000 144.242 > 4 54 Nd 0.66666666666667 0.83333333333333 0.25000000000000 144.242 > 4 55 Nd 0.16666666666667 0.16666666666667 0.50000000000000 144.242 > 3 56 Nd 0.50000000000000 0.16666666666667 0.50000000000000 144.242 > 3 57 Nd 0.83333333333333 0.16666666666667 0.50000000000000 144.242 > 3 58 Nd 0.16666666666667 0.50000000000000 0.50000000000000 144.242 > 3 59 Nd 0.50000000000000 0.50000000000000 0.50000000000000 144.242 > 3 60 Nd 0.83333333333333 0.50000000000000 0.50000000000000 144.242 > 3 61 Nd 0.16666666666667 0.83333333333333 0.50000000000000 144.242 > 3 62 Nd 0.50000000000000 0.83333333333333 0.50000000000000 144.242 > 3 63 Nd 0.83333333333333 0.83333333333333 0.50000000000000 144.242 > 3 64 Nd 0.16666666666667 0.00000000000000 0.75000000000000 144.242 > 4 65 Nd 0.50000000000000 0.00000000000000 0.75000000000000 144.242 > 4 66 Nd 0.83333333333333 0.00000000000000 0.75000000000000 144.242 > 4 67 Nd 0.16666666666667 0.33333333333333 0.75000000000000 144.242 > 4 68 Nd 0.50000000000000 0.33333333333333 0.75000000000000 144.242 > 4 69 Nd 0.83333333333333 0.33333333333333 0.75000000000000 144.242 > 4 70 Nd 0.16666666666667 0.66666666666667 0.75000000000000 144.242 > 4 71 Nd 0.50000000000000 0.66666666666667 0.75000000000000 144.242 > 4 72 Nd 0.83333333333333 0.66666666666667 0.75000000000000 144.242 > 4 *73 S 0.16666666666667 0.16666666666667 0.25152050810190 32.065 > 5 74 S 0.50000000000000 0.16666666666667 0.25152050810190 32.065 > 5 75 S 0.83333333333333 0.16666666666667 0.25152050810190 32.065 > 5 76 S 0.16666666666667 0.50000000000000 0.25152050810190 32.065 > 5 77 S 0.50000000000000 0.50000000000000 0.25152050810190 32.065 > 5 78 S 0.83333333333333 0.50000000000000 0.25152050810190 32.065 > 5 79 S 0.16666666666667 0.83333333333333 0.25152050810190 32.065 > 5 80 S 0.50000000000000 0.83333333333333 0.25152050810190 32.065 > 5 81 S 0.83333333333333 0.83333333333333 0.25152050810190 32.065 > 5 82 S 0.00000000000000 0.00000000000000 0.24847949189810 32.065 > 6 83 S 0.33333333333333 0.00000000000000 0.24847949189810 32.065 > 6 84 S 0.66666666666667 0.00000000000000 0.24847949189810 32.065 > 6 85 S 0.00000000000000 0.33333333333333 0.24847949189810 32.065 > 6 86 S 0.33333333333333 0.33333333333333 0.24847949189810 32.065 > 6 87 S 0.66666666666667 0.33333333333333 0.24847949189810 32.065 > 6 88 S 0.00000000000000 0.66666666666667 0.24847949189810 32.065 > 6 89 S 0.33333333333333 0.66666666666667 0.24847949189810 32.065 > 6 90 S 0.66666666666667 0.66666666666667 0.24847949189810 32.065 > 6 91 S 0.00000000000000 0.16666666666667 0.49847949189810 32.065 > 7 92 S 0.33333333333333 0.16666666666667 0.49847949189810 32.065 > 7 93 S 0.66666666666667 0.16666666666667 0.49847949189810 32.065 > 7 94 S 0.00000000000000 0.50000000000000 0.49847949189810 32.065 > 7 95 S 0.33333333333333 0.50000000000000 0.49847949189810 32.065 > 7 96 S 0.66666666666667 0.50000000000000 0.49847949189810 32.065 > 7 97 S 0.00000000000000 0.83333333333333 0.49847949189810 32.065 > 7 98 S 0.33333333333333 0.83333333333333 0.49847949189810 32.065 > 7 99 S 0.66666666666667 0.83333333333333 0.49847949189810 32.065 > 7 100 S 0.00000000000000 0.16666666666667 0.00152050810190 32.065 > 8 101 S 0.33333333333333 0.16666666666667 0.00152050810190 32.065 > 8 102 S 0.66666666666667 0.16666666666667 0.00152050810190 32.065 > 8 103 S 0.00000000000000 0.50000000000000 0.00152050810190 32.065 > 8 104 S 0.33333333333333 0.50000000000000 0.00152050810190 32.065 > 8 105 S 0.66666666666667 0.50000000000000 0.00152050810190 32.065 > 8 106 S 0.00000000000000 0.83333333333333 0.00152050810190 32.065 > 8 107 S 0.33333333333333 0.83333333333333 0.00152050810190 32.065 > 8 108 S 0.66666666666667 0.83333333333333 0.00152050810190 32.065 > 8 109 S 0.00000000000000 0.00000000000000 0.75152050810190 32.065 > 5 110 S 0.33333333333333 0.00000000000000 0.75152050810190 32.065 > 5 111 S 0.66666666666667 0.00000000000000 0.75152050810190 32.065 > 5 112 S 0.00000000000000 0.33333333333333 0.75152050810190 32.065 > 5 113 S 0.33333333333333 0.33333333333333 0.75152050810190 32.065 > 5 114 S 0.66666666666667 0.33333333333333 0.75152050810190 32.065 > 5 115 S 0.00000000000000 0.66666666666667 0.75152050810190 32.065 > 5 116 S 0.33333333333333 0.66666666666667 0.75152050810190 32.065 > 5 117 S 0.66666666666667 0.66666666666667 0.75152050810190 32.065 > 5 118 S 0.16666666666667 0.16666666666667 0.74847949189810 32.065 > 6 119 S 0.50000000000000 0.16666666666667 0.74847949189810 32.065 > 6 120 S 0.83333333333333 0.16666666666667 0.74847949189810 32.065 > 6 121 S 0.16666666666667 0.50000000000000 0.74847949189810 32.065 > 6 122 S 0.50000000000000 0.50000000000000 0.74847949189810 32.065 > 6 123 S 0.83333333333333 0.50000000000000 0.74847949189810 32.065 > 6 124 S 0.16666666666667 0.83333333333333 0.74847949189810 32.065 > 6 125 S 0.50000000000000 0.83333333333333 0.74847949189810 32.065 > 6 126 S 0.83333333333333 0.83333333333333 0.74847949189810 32.065 > 6 127 S 0.16666666666667 0.00000000000000 0.99847949189810 32.065 > 7 128 S 0.50000000000000 0.00000000000000 0.99847949189810 32.065 > 7 129 S 0.83333333333333 0.00000000000000 0.99847949189810 32.065 > 7 130 S 0.16666666666667 0.33333333333333 0.99847949189810 32.065 > 7 131 S 0.50000000000000 0.33333333333333 0.99847949189810 32.065 > 7 132 S 0.83333333333333 0.33333333333333 0.99847949189810 32.065 > 7 133 S 0.16666666666667 0.66666666666667 0.99847949189810 32.065 > 7 134 S 0.50000000000000 0.66666666666667 0.99847949189810 32.065 > 7 135 S 0.83333333333333 0.66666666666667 0.99847949189810 32.065 > 7 136 S 0.16666666666667 0.00000000000000 0.50152050810190 32.065 > 8 137 S 0.50000000000000 0.00000000000000 0.50152050810190 32.065 > 8 138 S 0.83333333333333 0.00000000000000 0.50152050810190 32.065 > 8 139 S 0.16666666666667 0.33333333333333 0.50152050810190 32.065 > 8 140 S 0.50000000000000 0.33333333333333 0.50152050810190 32.065 > 8 141 S 0.83333333333333 0.33333333333333 0.50152050810190 32.065 > 8 142 S 0.16666666666667 0.66666666666667 0.50152050810190 32.065 > 8 143 S 0.50000000000000 0.66666666666667 0.50152050810190 32.065 > 8 144 S 0.83333333333333 0.66666666666667 0.50152050810190 32.065 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7677483 0.0000000 0.0000000 0.0000000 6.7677483 0.0000000 0.0000000 0.0000000 6.2976452 -------------------------- Born effective charges -------------------------- 1 Li 1.2191574 0.0000000 0.0000000 0.0000000 1.2191574 0.0000000 0.0000000 0.0000000 1.3406521 2 Li 1.2191574 0.0000000 0.0000000 0.0000000 1.2191574 0.0000000 0.0000000 0.0000000 1.3406521 3 Nd 4.5669540 0.0000000 0.0000000 0.0000000 4.5669540 0.0000000 0.0000000 0.0000000 3.8230388 4 Nd 4.5669540 0.0000000 0.0000000 0.0000000 4.5669540 0.0000000 0.0000000 0.0000000 3.8230388 5 S -4.0067584 0.0000000 0.0000000 0.0000000 -1.7793531 0.0000000 0.0000000 0.0000000 -2.5818455 6 S -1.7793531 0.0000000 0.0000000 0.0000000 -4.0067584 0.0000000 0.0000000 0.0000000 -2.5818455 7 S -4.0067584 0.0000000 0.0000000 0.0000000 -1.7793531 0.0000000 0.0000000 0.0000000 -2.5818455 8 S -1.7793531 0.0000000 0.0000000 0.0000000 -4.0067584 0.0000000 0.0000000 0.0000000 -2.5818455 ---------------------------------------------------------------------------- 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): 0.010 Solver_block: 80 / 80 - Time: 0.325 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.337 --------------------------------- 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 09:29:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:29:09]------------------------- Compiled with OpenMP support (max 48 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 -2.784696250000001 2.784696250000001 5.626346560000000 b 2.784696250000001 -2.784696250000001 5.626346560000000 c 2.784696250000001 2.784696250000001 -5.626346560000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 3 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 4 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 5 S 0.75152050810190 0.75152050810190 0.00000000000000 32.065 6 S 0.24847949189810 0.24847949189810 0.00000000000000 32.065 7 S 0.99847949189810 0.49847949189810 0.50000000000000 32.065 8 S 0.50152050810190 0.00152050810190 0.50000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.708177500000005 0.000000000000000 0.000000000000000 b 0.000000000000000 16.708177500000005 0.000000000000000 c 0.000000000000000 0.000000000000000 11.252693120000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 10 11 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 10 12 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 10 13 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 10 14 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 10 15 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 10 16 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 10 17 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 10 18 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 10 19 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 20 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 1 21 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 1 22 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 1 23 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 1 24 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 1 25 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 1 26 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 1 27 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 1 28 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 10 29 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 10 30 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 10 31 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 10 32 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 10 33 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 10 34 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 10 35 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 10 36 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 10 37 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 37 38 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 37 39 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 37 40 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 37 41 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 37 42 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 37 43 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 37 44 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 37 45 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 37 46 Nd 0.00000000000000 0.16666666666667 0.25000000000000 144.242 > 46 47 Nd 0.33333333333333 0.16666666666667 0.25000000000000 144.242 > 46 48 Nd 0.66666666666667 0.16666666666667 0.25000000000000 144.242 > 46 49 Nd 0.00000000000000 0.50000000000000 0.25000000000000 144.242 > 46 50 Nd 0.33333333333333 0.50000000000000 0.25000000000000 144.242 > 46 51 Nd 0.66666666666667 0.50000000000000 0.25000000000000 144.242 > 46 52 Nd 0.00000000000000 0.83333333333333 0.25000000000000 144.242 > 46 53 Nd 0.33333333333333 0.83333333333333 0.25000000000000 144.242 > 46 54 Nd 0.66666666666667 0.83333333333333 0.25000000000000 144.242 > 46 55 Nd 0.16666666666667 0.16666666666667 0.50000000000000 144.242 > 37 56 Nd 0.50000000000000 0.16666666666667 0.50000000000000 144.242 > 37 57 Nd 0.83333333333333 0.16666666666667 0.50000000000000 144.242 > 37 58 Nd 0.16666666666667 0.50000000000000 0.50000000000000 144.242 > 37 59 Nd 0.50000000000000 0.50000000000000 0.50000000000000 144.242 > 37 60 Nd 0.83333333333333 0.50000000000000 0.50000000000000 144.242 > 37 61 Nd 0.16666666666667 0.83333333333333 0.50000000000000 144.242 > 37 62 Nd 0.50000000000000 0.83333333333333 0.50000000000000 144.242 > 37 63 Nd 0.83333333333333 0.83333333333333 0.50000000000000 144.242 > 37 64 Nd 0.16666666666667 0.00000000000000 0.75000000000000 144.242 > 46 65 Nd 0.50000000000000 0.00000000000000 0.75000000000000 144.242 > 46 66 Nd 0.83333333333333 0.00000000000000 0.75000000000000 144.242 > 46 67 Nd 0.16666666666667 0.33333333333333 0.75000000000000 144.242 > 46 68 Nd 0.50000000000000 0.33333333333333 0.75000000000000 144.242 > 46 69 Nd 0.83333333333333 0.33333333333333 0.75000000000000 144.242 > 46 70 Nd 0.16666666666667 0.66666666666667 0.75000000000000 144.242 > 46 71 Nd 0.50000000000000 0.66666666666667 0.75000000000000 144.242 > 46 72 Nd 0.83333333333333 0.66666666666667 0.75000000000000 144.242 > 46 73 S 0.16666666666667 0.16666666666667 0.25152050810190 32.065 > 73 74 S 0.50000000000000 0.16666666666667 0.25152050810190 32.065 > 73 75 S 0.83333333333333 0.16666666666667 0.25152050810190 32.065 > 73 76 S 0.16666666666667 0.50000000000000 0.25152050810190 32.065 > 73 77 S 0.50000000000000 0.50000000000000 0.25152050810190 32.065 > 73 78 S 0.83333333333333 0.50000000000000 0.25152050810190 32.065 > 73 79 S 0.16666666666667 0.83333333333333 0.25152050810190 32.065 > 73 80 S 0.50000000000000 0.83333333333333 0.25152050810190 32.065 > 73 81 S 0.83333333333333 0.83333333333333 0.25152050810190 32.065 > 73 82 S 0.00000000000000 0.00000000000000 0.24847949189810 32.065 > 82 83 S 0.33333333333333 0.00000000000000 0.24847949189810 32.065 > 82 84 S 0.66666666666667 0.00000000000000 0.24847949189810 32.065 > 82 85 S 0.00000000000000 0.33333333333333 0.24847949189810 32.065 > 82 86 S 0.33333333333333 0.33333333333333 0.24847949189810 32.065 > 82 87 S 0.66666666666667 0.33333333333333 0.24847949189810 32.065 > 82 88 S 0.00000000000000 0.66666666666667 0.24847949189810 32.065 > 82 89 S 0.33333333333333 0.66666666666667 0.24847949189810 32.065 > 82 90 S 0.66666666666667 0.66666666666667 0.24847949189810 32.065 > 82 91 S 0.00000000000000 0.16666666666667 0.49847949189810 32.065 > 91 92 S 0.33333333333333 0.16666666666667 0.49847949189810 32.065 > 91 93 S 0.66666666666667 0.16666666666667 0.49847949189810 32.065 > 91 94 S 0.00000000000000 0.50000000000000 0.49847949189810 32.065 > 91 95 S 0.33333333333333 0.50000000000000 0.49847949189810 32.065 > 91 96 S 0.66666666666667 0.50000000000000 0.49847949189810 32.065 > 91 97 S 0.00000000000000 0.83333333333333 0.49847949189810 32.065 > 91 98 S 0.33333333333333 0.83333333333333 0.49847949189810 32.065 > 91 99 S 0.66666666666667 0.83333333333333 0.49847949189810 32.065 > 91 100 S 0.00000000000000 0.16666666666667 0.00152050810190 32.065 > 100 101 S 0.33333333333333 0.16666666666667 0.00152050810190 32.065 > 100 102 S 0.66666666666667 0.16666666666667 0.00152050810190 32.065 > 100 103 S 0.00000000000000 0.50000000000000 0.00152050810190 32.065 > 100 104 S 0.33333333333333 0.50000000000000 0.00152050810190 32.065 > 100 105 S 0.66666666666667 0.50000000000000 0.00152050810190 32.065 > 100 106 S 0.00000000000000 0.83333333333333 0.00152050810190 32.065 > 100 107 S 0.33333333333333 0.83333333333333 0.00152050810190 32.065 > 100 108 S 0.66666666666667 0.83333333333333 0.00152050810190 32.065 > 100 109 S 0.00000000000000 0.00000000000000 0.75152050810190 32.065 > 73 110 S 0.33333333333333 0.00000000000000 0.75152050810190 32.065 > 73 111 S 0.66666666666667 0.00000000000000 0.75152050810190 32.065 > 73 112 S 0.00000000000000 0.33333333333333 0.75152050810190 32.065 > 73 113 S 0.33333333333333 0.33333333333333 0.75152050810190 32.065 > 73 114 S 0.66666666666667 0.33333333333333 0.75152050810190 32.065 > 73 115 S 0.00000000000000 0.66666666666667 0.75152050810190 32.065 > 73 116 S 0.33333333333333 0.66666666666667 0.75152050810190 32.065 > 73 117 S 0.66666666666667 0.66666666666667 0.75152050810190 32.065 > 73 118 S 0.16666666666667 0.16666666666667 0.74847949189810 32.065 > 82 119 S 0.50000000000000 0.16666666666667 0.74847949189810 32.065 > 82 120 S 0.83333333333333 0.16666666666667 0.74847949189810 32.065 > 82 121 S 0.16666666666667 0.50000000000000 0.74847949189810 32.065 > 82 122 S 0.50000000000000 0.50000000000000 0.74847949189810 32.065 > 82 123 S 0.83333333333333 0.50000000000000 0.74847949189810 32.065 > 82 124 S 0.16666666666667 0.83333333333333 0.74847949189810 32.065 > 82 125 S 0.50000000000000 0.83333333333333 0.74847949189810 32.065 > 82 126 S 0.83333333333333 0.83333333333333 0.74847949189810 32.065 > 82 127 S 0.16666666666667 0.00000000000000 0.99847949189810 32.065 > 91 128 S 0.50000000000000 0.00000000000000 0.99847949189810 32.065 > 91 129 S 0.83333333333333 0.00000000000000 0.99847949189810 32.065 > 91 130 S 0.16666666666667 0.33333333333333 0.99847949189810 32.065 > 91 131 S 0.50000000000000 0.33333333333333 0.99847949189810 32.065 > 91 132 S 0.83333333333333 0.33333333333333 0.99847949189810 32.065 > 91 133 S 0.16666666666667 0.66666666666667 0.99847949189810 32.065 > 91 134 S 0.50000000000000 0.66666666666667 0.99847949189810 32.065 > 91 135 S 0.83333333333333 0.66666666666667 0.99847949189810 32.065 > 91 136 S 0.16666666666667 0.00000000000000 0.50152050810190 32.065 > 100 137 S 0.50000000000000 0.00000000000000 0.50152050810190 32.065 > 100 138 S 0.83333333333333 0.00000000000000 0.50152050810190 32.065 > 100 139 S 0.16666666666667 0.33333333333333 0.50152050810190 32.065 > 100 140 S 0.50000000000000 0.33333333333333 0.50152050810190 32.065 > 100 141 S 0.83333333333333 0.33333333333333 0.50152050810190 32.065 > 100 142 S 0.16666666666667 0.66666666666667 0.50152050810190 32.065 > 100 143 S 0.50000000000000 0.66666666666667 0.50152050810190 32.065 > 100 144 S 0.83333333333333 0.66666666666667 0.50152050810190 32.065 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7677483 0.0000000 0.0000000 0.0000000 6.7677483 0.0000000 0.0000000 0.0000000 6.2976452 -------------------------- Born effective charges -------------------------- 1 Li 1.2191574 0.0000000 0.0000000 0.0000000 1.2191574 0.0000000 0.0000000 0.0000000 1.3406521 2 Li 1.2191574 0.0000000 0.0000000 0.0000000 1.2191574 0.0000000 0.0000000 0.0000000 1.3406521 3 Nd 4.5669540 0.0000000 0.0000000 0.0000000 4.5669540 0.0000000 0.0000000 0.0000000 3.8230388 4 Nd 4.5669540 0.0000000 0.0000000 0.0000000 4.5669540 0.0000000 0.0000000 0.0000000 3.8230388 5 S -4.0067584 0.0000000 0.0000000 0.0000000 -1.7793531 0.0000000 0.0000000 0.0000000 -2.5818455 6 S -1.7793531 0.0000000 0.0000000 0.0000000 -4.0067584 0.0000000 0.0000000 0.0000000 -2.5818455 7 S -4.0067584 0.0000000 0.0000000 0.0000000 -1.7793531 0.0000000 0.0000000 0.0000000 -2.5818455 8 S -1.7793531 0.0000000 0.0000000 0.0000000 -4.0067584 0.0000000 0.0000000 0.0000000 -2.5818455 ---------------------------------------------------------------------------- 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 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:29:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:29:20]------------------------- Compiled with OpenMP support (max 48 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 -2.784696250000001 2.784696250000001 5.626346560000000 b 2.784696250000001 -2.784696250000001 5.626346560000000 c 2.784696250000001 2.784696250000001 -5.626346560000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 3 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 4 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 5 S 0.75152050810190 0.75152050810190 0.00000000000000 32.065 6 S 0.24847949189810 0.24847949189810 0.00000000000000 32.065 7 S 0.99847949189810 0.49847949189810 0.50000000000000 32.065 8 S 0.50152050810190 0.00152050810190 0.50000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.708177500000005 0.000000000000000 0.000000000000000 b 0.000000000000000 16.708177500000005 0.000000000000000 c 0.000000000000000 0.000000000000000 11.252693120000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 10 11 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 10 12 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 10 13 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 10 14 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 10 15 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 10 16 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 10 17 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 10 18 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 10 19 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 20 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 1 21 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 1 22 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 1 23 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 1 24 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 1 25 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 1 26 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 1 27 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 1 28 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 10 29 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 10 30 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 10 31 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 10 32 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 10 33 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 10 34 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 10 35 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 10 36 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 10 37 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 37 38 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 37 39 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 37 40 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 37 41 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 37 42 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 37 43 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 37 44 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 37 45 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 37 46 Nd 0.00000000000000 0.16666666666667 0.25000000000000 144.242 > 46 47 Nd 0.33333333333333 0.16666666666667 0.25000000000000 144.242 > 46 48 Nd 0.66666666666667 0.16666666666667 0.25000000000000 144.242 > 46 49 Nd 0.00000000000000 0.50000000000000 0.25000000000000 144.242 > 46 50 Nd 0.33333333333333 0.50000000000000 0.25000000000000 144.242 > 46 51 Nd 0.66666666666667 0.50000000000000 0.25000000000000 144.242 > 46 52 Nd 0.00000000000000 0.83333333333333 0.25000000000000 144.242 > 46 53 Nd 0.33333333333333 0.83333333333333 0.25000000000000 144.242 > 46 54 Nd 0.66666666666667 0.83333333333333 0.25000000000000 144.242 > 46 55 Nd 0.16666666666667 0.16666666666667 0.50000000000000 144.242 > 37 56 Nd 0.50000000000000 0.16666666666667 0.50000000000000 144.242 > 37 57 Nd 0.83333333333333 0.16666666666667 0.50000000000000 144.242 > 37 58 Nd 0.16666666666667 0.50000000000000 0.50000000000000 144.242 > 37 59 Nd 0.50000000000000 0.50000000000000 0.50000000000000 144.242 > 37 60 Nd 0.83333333333333 0.50000000000000 0.50000000000000 144.242 > 37 61 Nd 0.16666666666667 0.83333333333333 0.50000000000000 144.242 > 37 62 Nd 0.50000000000000 0.83333333333333 0.50000000000000 144.242 > 37 63 Nd 0.83333333333333 0.83333333333333 0.50000000000000 144.242 > 37 64 Nd 0.16666666666667 0.00000000000000 0.75000000000000 144.242 > 46 65 Nd 0.50000000000000 0.00000000000000 0.75000000000000 144.242 > 46 66 Nd 0.83333333333333 0.00000000000000 0.75000000000000 144.242 > 46 67 Nd 0.16666666666667 0.33333333333333 0.75000000000000 144.242 > 46 68 Nd 0.50000000000000 0.33333333333333 0.75000000000000 144.242 > 46 69 Nd 0.83333333333333 0.33333333333333 0.75000000000000 144.242 > 46 70 Nd 0.16666666666667 0.66666666666667 0.75000000000000 144.242 > 46 71 Nd 0.50000000000000 0.66666666666667 0.75000000000000 144.242 > 46 72 Nd 0.83333333333333 0.66666666666667 0.75000000000000 144.242 > 46 73 S 0.16666666666667 0.16666666666667 0.25152050810190 32.065 > 73 74 S 0.50000000000000 0.16666666666667 0.25152050810190 32.065 > 73 75 S 0.83333333333333 0.16666666666667 0.25152050810190 32.065 > 73 76 S 0.16666666666667 0.50000000000000 0.25152050810190 32.065 > 73 77 S 0.50000000000000 0.50000000000000 0.25152050810190 32.065 > 73 78 S 0.83333333333333 0.50000000000000 0.25152050810190 32.065 > 73 79 S 0.16666666666667 0.83333333333333 0.25152050810190 32.065 > 73 80 S 0.50000000000000 0.83333333333333 0.25152050810190 32.065 > 73 81 S 0.83333333333333 0.83333333333333 0.25152050810190 32.065 > 73 82 S 0.00000000000000 0.00000000000000 0.24847949189810 32.065 > 82 83 S 0.33333333333333 0.00000000000000 0.24847949189810 32.065 > 82 84 S 0.66666666666667 0.00000000000000 0.24847949189810 32.065 > 82 85 S 0.00000000000000 0.33333333333333 0.24847949189810 32.065 > 82 86 S 0.33333333333333 0.33333333333333 0.24847949189810 32.065 > 82 87 S 0.66666666666667 0.33333333333333 0.24847949189810 32.065 > 82 88 S 0.00000000000000 0.66666666666667 0.24847949189810 32.065 > 82 89 S 0.33333333333333 0.66666666666667 0.24847949189810 32.065 > 82 90 S 0.66666666666667 0.66666666666667 0.24847949189810 32.065 > 82 91 S 0.00000000000000 0.16666666666667 0.49847949189810 32.065 > 91 92 S 0.33333333333333 0.16666666666667 0.49847949189810 32.065 > 91 93 S 0.66666666666667 0.16666666666667 0.49847949189810 32.065 > 91 94 S 0.00000000000000 0.50000000000000 0.49847949189810 32.065 > 91 95 S 0.33333333333333 0.50000000000000 0.49847949189810 32.065 > 91 96 S 0.66666666666667 0.50000000000000 0.49847949189810 32.065 > 91 97 S 0.00000000000000 0.83333333333333 0.49847949189810 32.065 > 91 98 S 0.33333333333333 0.83333333333333 0.49847949189810 32.065 > 91 99 S 0.66666666666667 0.83333333333333 0.49847949189810 32.065 > 91 100 S 0.00000000000000 0.16666666666667 0.00152050810190 32.065 > 100 101 S 0.33333333333333 0.16666666666667 0.00152050810190 32.065 > 100 102 S 0.66666666666667 0.16666666666667 0.00152050810190 32.065 > 100 103 S 0.00000000000000 0.50000000000000 0.00152050810190 32.065 > 100 104 S 0.33333333333333 0.50000000000000 0.00152050810190 32.065 > 100 105 S 0.66666666666667 0.50000000000000 0.00152050810190 32.065 > 100 106 S 0.00000000000000 0.83333333333333 0.00152050810190 32.065 > 100 107 S 0.33333333333333 0.83333333333333 0.00152050810190 32.065 > 100 108 S 0.66666666666667 0.83333333333333 0.00152050810190 32.065 > 100 109 S 0.00000000000000 0.00000000000000 0.75152050810190 32.065 > 73 110 S 0.33333333333333 0.00000000000000 0.75152050810190 32.065 > 73 111 S 0.66666666666667 0.00000000000000 0.75152050810190 32.065 > 73 112 S 0.00000000000000 0.33333333333333 0.75152050810190 32.065 > 73 113 S 0.33333333333333 0.33333333333333 0.75152050810190 32.065 > 73 114 S 0.66666666666667 0.33333333333333 0.75152050810190 32.065 > 73 115 S 0.00000000000000 0.66666666666667 0.75152050810190 32.065 > 73 116 S 0.33333333333333 0.66666666666667 0.75152050810190 32.065 > 73 117 S 0.66666666666667 0.66666666666667 0.75152050810190 32.065 > 73 118 S 0.16666666666667 0.16666666666667 0.74847949189810 32.065 > 82 119 S 0.50000000000000 0.16666666666667 0.74847949189810 32.065 > 82 120 S 0.83333333333333 0.16666666666667 0.74847949189810 32.065 > 82 121 S 0.16666666666667 0.50000000000000 0.74847949189810 32.065 > 82 122 S 0.50000000000000 0.50000000000000 0.74847949189810 32.065 > 82 123 S 0.83333333333333 0.50000000000000 0.74847949189810 32.065 > 82 124 S 0.16666666666667 0.83333333333333 0.74847949189810 32.065 > 82 125 S 0.50000000000000 0.83333333333333 0.74847949189810 32.065 > 82 126 S 0.83333333333333 0.83333333333333 0.74847949189810 32.065 > 82 127 S 0.16666666666667 0.00000000000000 0.99847949189810 32.065 > 91 128 S 0.50000000000000 0.00000000000000 0.99847949189810 32.065 > 91 129 S 0.83333333333333 0.00000000000000 0.99847949189810 32.065 > 91 130 S 0.16666666666667 0.33333333333333 0.99847949189810 32.065 > 91 131 S 0.50000000000000 0.33333333333333 0.99847949189810 32.065 > 91 132 S 0.83333333333333 0.33333333333333 0.99847949189810 32.065 > 91 133 S 0.16666666666667 0.66666666666667 0.99847949189810 32.065 > 91 134 S 0.50000000000000 0.66666666666667 0.99847949189810 32.065 > 91 135 S 0.83333333333333 0.66666666666667 0.99847949189810 32.065 > 91 136 S 0.16666666666667 0.00000000000000 0.50152050810190 32.065 > 100 137 S 0.50000000000000 0.00000000000000 0.50152050810190 32.065 > 100 138 S 0.83333333333333 0.00000000000000 0.50152050810190 32.065 > 100 139 S 0.16666666666667 0.33333333333333 0.50152050810190 32.065 > 100 140 S 0.50000000000000 0.33333333333333 0.50152050810190 32.065 > 100 141 S 0.83333333333333 0.33333333333333 0.50152050810190 32.065 > 100 142 S 0.16666666666667 0.66666666666667 0.50152050810190 32.065 > 100 143 S 0.50000000000000 0.66666666666667 0.50152050810190 32.065 > 100 144 S 0.83333333333333 0.66666666666667 0.50152050810190 32.065 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.7677483 0.0000000 0.0000000 0.0000000 6.7677483 0.0000000 0.0000000 0.0000000 6.2976452 -------------------------- Born effective charges -------------------------- 1 Li 1.2191574 0.0000000 0.0000000 0.0000000 1.2191574 0.0000000 0.0000000 0.0000000 1.3406521 2 Li 1.2191574 0.0000000 0.0000000 0.0000000 1.2191574 0.0000000 0.0000000 0.0000000 1.3406521 3 Nd 4.5669540 0.0000000 0.0000000 0.0000000 4.5669540 0.0000000 0.0000000 0.0000000 3.8230388 4 Nd 4.5669540 0.0000000 0.0000000 0.0000000 4.5669540 0.0000000 0.0000000 0.0000000 3.8230388 5 S -4.0067584 0.0000000 0.0000000 0.0000000 -1.7793531 0.0000000 0.0000000 0.0000000 -2.5818455 6 S -1.7793531 0.0000000 0.0000000 0.0000000 -4.0067584 0.0000000 0.0000000 0.0000000 -2.5818455 7 S -4.0067584 0.0000000 0.0000000 0.0000000 -1.7793531 0.0000000 0.0000000 0.0000000 -2.5818455 8 S -1.7793531 0.0000000 0.0000000 0.0000000 -4.0067584 0.0000000 0.0000000 0.0000000 -2.5818455 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 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: 0.74, Number of G-points: 297, Lambda: 0.20 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: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.215 ( 0.000 0.000 0.000) 0.000 2.215 ( -0.000 0.000 -0.000) 0.000 2.342 ( -0.000 0.000 0.000) 0.000 2.342 ( 0.000 0.000 -0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 3.168 ( 0.000 0.000 -0.000) 0.000 3.788 ( 0.000 0.000 0.000) 0.000 4.042 ( 0.000 0.000 -0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 -0.000) 0.000 4.663 ( 0.000 -0.000 -0.000) 0.000 4.663 ( -0.000 0.000 0.000) 0.000 5.404 ( 0.000 0.000 0.000) 0.000 6.681 ( 0.000 -0.000 0.000) 0.000 6.843 ( -0.000 0.000 0.000) 0.000 7.363 ( -0.000 0.000 -0.000) 0.000 7.848 ( 0.000 0.000 -0.000) 0.000 7.848 ( 0.000 -0.000 -0.000) 0.000 8.042 ( 0.000 0.000 -0.000) 0.000 8.042 ( 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: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 15.500 15.500 0.000) 21.921 0.965 ( 22.678 22.678 0.000) 32.071 1.445 ( 33.432 33.432 0.000) 47.280 2.334 ( 4.528 4.528 0.000) 6.404 2.355 ( 0.206 0.206 0.000) 0.291 2.651 ( 0.965 0.965 0.000) 1.365 2.659 ( 16.333 16.333 0.000) 23.098 2.965 ( 15.460 15.460 0.000) 21.864 3.066 ( -2.703 -2.703 0.000) 3.823 3.811 ( 1.460 1.460 0.000) 2.065 3.849 ( 3.641 3.641 0.000) 5.149 3.991 ( -1.082 -1.082 0.000) 1.530 4.549 ( 15.100 15.100 0.000) 21.354 4.742 ( 4.281 4.281 0.000) 6.054 4.806 ( 7.593 7.593 0.000) 10.738 4.808 ( 7.602 7.602 0.000) 10.751 5.739 ( 15.216 15.216 0.000) 21.518 6.593 ( -2.776 -2.776 0.000) 3.926 6.868 ( 1.401 1.401 0.000) 1.982 7.354 ( -0.165 -0.165 0.000) 0.233 7.867 ( 1.393 1.393 0.000) 1.970 8.069 ( 1.255 1.255 0.000) 1.775 8.347 ( 13.304 13.304 0.000) 18.815 10.860 ( -4.849 -4.849 0.000) 6.858 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 13.132 13.132 0.000) 18.572 1.749 ( 15.726 15.726 0.000) 22.240 2.314 ( -2.591 -2.591 0.000) 3.664 2.378 ( -2.374 -2.374 0.000) 3.358 2.568 ( 22.005 22.005 0.000) 31.120 2.871 ( 9.375 9.375 0.000) 13.259 3.087 ( 4.192 4.192 0.000) 5.929 3.178 ( 9.720 9.720 0.000) 13.747 3.717 ( 18.209 18.209 0.000) 25.752 3.908 ( 3.102 3.102 0.000) 4.386 3.954 ( -0.716 -0.716 0.000) 1.012 4.058 ( 6.668 6.668 0.000) 9.429 4.995 ( 7.919 7.919 0.000) 11.199 5.201 ( 11.522 11.522 0.000) 16.295 5.209 ( 16.157 16.157 0.000) 22.850 5.282 ( 15.512 15.512 0.000) 21.937 6.485 ( 20.657 20.657 0.000) 29.214 6.555 ( 1.279 1.279 0.000) 1.809 6.964 ( 3.365 3.365 0.000) 4.759 7.387 ( 2.316 2.316 0.000) 3.275 7.998 ( 5.268 5.268 0.000) 7.450 8.130 ( 1.636 1.636 0.000) 2.313 8.950 ( 15.545 15.545 0.000) 21.984 10.666 ( -4.205 -4.205 0.000) 5.947 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 9.764 9.764 0.000) 13.809 2.147 ( 0.709 0.709 0.000) 1.003 2.178 ( -0.125 -0.125 0.000) 0.177 2.235 ( -4.118 -4.118 0.000) 5.823 3.206 ( 10.915 10.915 0.000) 15.436 3.256 ( 8.859 8.859 0.000) 12.528 3.359 ( 8.126 8.126 0.000) 11.492 3.467 ( 5.038 5.038 0.000) 7.125 3.945 ( 0.417 0.417 0.000) 0.590 4.024 ( 2.260 2.260 0.000) 3.196 4.274 ( 9.578 9.578 0.000) 13.546 4.335 ( 6.327 6.327 0.000) 8.947 5.336 ( 8.730 8.730 0.000) 12.346 5.666 ( 10.984 10.984 0.000) 15.534 5.705 ( 7.649 7.649 0.000) 10.818 5.891 ( 12.245 12.245 0.000) 17.317 6.708 ( 6.599 6.599 0.000) 9.333 7.115 ( 3.669 3.669 0.000) 5.189 7.272 ( 17.392 17.392 0.000) 24.596 7.571 ( 6.696 6.696 0.000) 9.469 8.195 ( 1.715 1.715 0.000) 2.426 8.230 ( 5.129 5.129 0.000) 7.253 9.521 ( 12.725 12.725 0.000) 17.995 10.519 ( -3.819 -3.819 0.000) 5.401 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 5.180 5.180 0.000) 7.326 2.038 ( -1.383 -1.383 0.000) 1.956 2.098 ( -1.618 -1.618 0.000) 2.288 2.192 ( -2.373 -2.373 0.000) 3.356 3.508 ( 4.625 4.625 0.000) 6.540 3.532 ( 4.636 4.636 0.000) 6.557 3.585 ( 0.705 0.705 0.000) 0.997 3.592 ( 2.205 2.205 0.000) 3.118 3.998 ( 2.134 2.134 0.000) 3.018 4.063 ( -0.478 -0.478 0.000) 0.675 4.509 ( 2.633 2.633 0.000) 3.724 4.512 ( 2.289 2.289 0.000) 3.237 5.652 ( 6.564 6.564 0.000) 9.282 5.819 ( -1.297 -1.297 0.000) 1.835 6.020 ( 6.258 6.258 0.000) 8.851 6.139 ( 0.745 0.745 0.000) 1.054 7.030 ( 7.564 7.564 0.000) 10.697 7.196 ( -0.496 -0.496 0.000) 0.701 7.774 ( 6.898 6.898 0.000) 9.756 7.819 ( 3.916 3.916 0.000) 5.538 8.277 ( 2.344 2.344 0.000) 3.316 8.338 ( 0.114 0.114 0.000) 0.162 9.968 ( 9.878 9.878 0.000) 13.969 10.309 ( -7.010 -7.010 0.000) 9.914 ======================= Grid point 9 (6/75) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -0.000 -14.959 -6.314) 16.237 1.102 ( -0.000 -14.857 -13.848) 20.310 2.134 ( -0.000 -34.353 -5.209) 34.746 2.405 ( 0.000 -8.541 2.637) 8.938 2.684 ( -0.000 -10.305 -1.775) 10.457 2.736 ( 0.000 -7.579 6.799) 10.182 2.875 ( -0.000 -9.986 -0.053) 9.986 2.891 ( -0.000 -16.346 4.438) 16.938 3.034 ( -0.000 -8.278 -3.269) 8.900 3.495 ( 0.000 -17.471 18.037) 25.111 3.991 ( 0.000 -6.159 2.079) 6.501 4.297 ( -0.000 -5.176 -1.547) 5.402 4.360 ( -0.000 -7.905 1.093) 7.981 4.786 ( -0.000 -17.581 1.885) 17.681 4.814 ( -0.000 -7.453 2.203) 7.772 5.220 ( -0.000 -10.208 -2.946) 10.625 6.146 ( -0.000 -5.185 -13.504) 14.465 6.525 ( 0.000 -1.823 4.551) 4.903 6.922 ( -0.000 -1.107 -3.626) 3.792 7.388 ( -0.000 0.687 -2.011) 2.125 7.728 ( 0.000 2.409 3.594) 4.327 8.047 ( -0.000 1.868 -2.727) 3.305 8.665 ( -0.000 -23.965 -1.939) 24.043 10.498 ( 0.000 -3.418 20.631) 20.912 ======================= Grid point 10 (7/75) ======================= q-point: (-0.24 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 10.633 -10.633 -16.412) 22.260 1.072 ( 20.864 -20.864 -8.557) 30.722 1.530 ( 27.578 -27.578 -8.320) 39.879 2.315 ( 2.929 -2.929 3.341) 5.322 2.328 ( 6.398 -6.398 0.358) 9.056 2.640 ( 11.333 -11.333 1.655) 16.113 2.640 ( 1.882 -1.882 0.615) 2.732 2.923 ( 10.866 -10.866 2.314) 15.541 3.108 ( 3.050 -3.050 -2.517) 4.994 3.163 ( 20.535 -20.535 20.229) 35.392 3.952 ( 0.398 -0.398 4.410) 4.445 4.118 ( -3.145 3.145 -3.463) 5.637 4.470 ( 4.684 -4.684 7.988) 10.377 4.528 ( 14.688 -14.688 1.043) 20.797 4.796 ( 8.095 -8.095 1.291) 11.520 5.079 ( 10.108 -10.108 1.656) 14.390 6.179 ( -9.819 9.819 -25.014) 28.610 6.522 ( -1.372 1.372 5.814) 6.130 6.922 ( -0.478 0.478 -6.194) 6.231 7.384 ( -1.446 1.446 -2.420) 3.168 7.860 ( 2.360 -2.360 0.456) 3.368 8.054 ( 1.336 -1.336 1.145) 2.209 8.375 ( 13.167 -13.167 -2.490) 18.786 10.380 ( 12.507 -12.507 31.833) 36.417 ======================= Grid point 12 (8/75) ======================= q-point: (-0.24 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 13.075 5.365 -7.182) 15.853 1.539 ( 8.072 27.178 -3.605) 28.580 2.483 ( 3.926 -6.154 2.871) 7.844 2.579 ( 7.351 -7.273 1.853) 10.505 2.672 ( 6.989 -9.843 -0.627) 12.088 2.787 ( 6.215 8.811 -4.149) 11.553 3.099 ( 8.432 4.275 5.156) 10.769 3.349 ( 14.416 5.775 -1.448) 15.596 3.519 ( 6.856 17.608 2.635) 19.078 3.736 ( 4.249 6.220 9.867) 12.414 4.128 ( 8.464 -2.139 0.556) 8.748 4.311 ( 8.836 -6.559 -6.365) 12.712 4.763 ( 8.776 13.658 7.331) 17.813 5.127 ( 8.567 13.739 -1.438) 16.254 5.270 ( 13.787 15.446 -2.375) 20.840 5.454 ( 8.404 5.007 -4.570) 10.797 6.390 ( 5.654 8.229 2.448) 10.280 6.691 ( 13.481 3.055 1.516) 13.906 6.987 ( 1.544 3.995 -3.876) 5.776 7.393 ( 2.296 0.292 0.960) 2.506 7.809 ( -2.139 11.639 1.412) 11.918 8.062 ( -0.892 4.103 -1.160) 4.356 9.169 ( 19.859 4.795 -2.740) 20.612 10.466 ( -5.233 0.743 8.234) 9.785 ======================= Grid point 13 (9/75) ======================= q-point: (-0.24 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 7.464 7.114 -4.025) 11.069 2.114 ( 2.482 14.746 -4.420) 15.593 2.309 ( 0.704 -8.925 1.240) 9.038 2.382 ( 0.490 -13.494 -0.790) 13.526 2.840 ( 1.495 10.900 2.527) 11.289 3.077 ( -0.189 13.669 2.062) 13.825 3.330 ( 3.153 5.695 6.611) 9.278 3.590 ( 5.220 0.013 2.717) 5.885 3.806 ( 1.394 7.573 1.408) 7.828 3.989 ( 1.233 7.276 0.332) 7.388 4.285 ( 1.771 7.061 -1.321) 7.398 4.376 ( 2.531 2.472 -6.860) 7.719 5.175 ( 4.473 14.178 4.268) 15.468 5.528 ( 1.562 12.846 1.264) 13.003 5.730 ( 4.529 9.517 -5.350) 11.820 5.826 ( 4.920 17.014 -3.502) 18.054 6.645 ( 0.304 12.189 0.181) 12.194 7.020 ( 4.759 5.179 -0.356) 7.042 7.192 ( 3.392 13.477 0.652) 13.913 7.517 ( 4.303 5.067 3.319) 7.430 8.053 ( -0.934 13.806 0.381) 13.843 8.148 ( 0.270 4.620 -0.301) 4.637 9.604 ( 10.908 7.516 -1.539) 13.336 10.363 ( -7.437 1.610 2.382) 7.973 ======================= Grid point 14 (10/75) ======================= q-point: (-0.24 -0.01 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( -0.912 5.783 -1.073) 5.951 2.158 ( 2.201 -3.521 -0.240) 4.159 2.169 ( 1.664 -7.166 -0.447) 7.370 2.293 ( 0.264 -1.142 -8.935) 9.011 3.113 ( -1.445 13.715 8.334) 16.114 3.246 ( -4.968 6.190 12.128) 14.495 3.448 ( -4.198 7.691 0.933) 8.812 3.648 ( -1.793 3.172 -0.426) 3.669 3.941 ( -1.101 6.063 -0.550) 6.187 4.026 ( -3.926 1.487 -1.785) 4.562 4.421 ( -4.621 8.449 -3.164) 10.137 4.476 ( -3.992 7.221 -5.278) 9.795 5.489 ( -1.071 12.729 2.814) 13.081 5.658 ( -6.108 5.732 1.550) 8.518 5.970 ( -0.764 9.254 -3.061) 9.777 6.066 ( -5.277 8.268 -3.674) 10.474 6.864 ( -6.409 13.751 -2.128) 15.319 7.136 ( -4.576 7.402 -8.952) 12.485 7.484 ( -2.785 11.654 10.189) 15.728 7.686 ( -2.369 7.637 2.927) 8.515 8.230 ( -1.588 4.651 0.289) 4.923 8.248 ( -0.598 5.491 -0.493) 5.546 9.888 ( -0.476 9.696 2.779) 10.097 10.238 ( -5.547 -0.095 -3.445) 6.531 ======================= Grid point 18 (11/75) ======================= q-point: (-0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( -0.000 -2.949 -0.920) 3.089 1.673 ( -0.000 -3.108 -2.855) 4.220 2.577 ( 0.000 -0.032 0.317) 0.318 2.586 ( -0.000 -1.828 0.178) 1.837 3.020 ( -0.000 -3.412 0.242) 3.420 3.055 ( -0.000 -4.869 -0.951) 4.961 3.166 ( -0.000 -2.520 -0.286) 2.536 3.287 ( 0.000 -1.805 1.720) 2.493 3.446 ( -0.000 -7.152 -2.171) 7.475 3.517 ( 0.000 -0.671 3.712) 3.772 4.382 ( -0.000 -5.373 0.412) 5.389 4.529 ( -0.000 -2.250 -0.658) 2.344 4.736 ( 0.000 -6.892 2.294) 7.264 5.007 ( -0.000 -2.697 0.708) 2.788 5.397 ( -0.000 -6.491 -1.090) 6.582 5.517 ( 0.000 -2.860 1.548) 3.252 6.332 ( -0.000 -0.769 0.127) 0.779 6.859 ( -0.000 -10.623 2.761) 10.975 7.014 ( -0.000 4.682 -4.262) 6.331 7.419 ( -0.000 -0.731 -0.486) 0.878 7.606 ( 0.000 0.264 1.090) 1.122 8.020 ( -0.000 1.017 -0.734) 1.255 9.500 ( -0.000 -8.011 -2.293) 8.333 10.239 ( 0.000 0.221 3.920) 3.926 ======================= Grid point 19 (12/75) ======================= q-point: (-0.47 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 13.939 -8.793 -2.182) 16.625 1.671 ( 18.668 -4.979 -7.867) 20.861 2.443 ( -8.521 -2.950 0.958) 9.067 2.553 ( -3.601 -7.704 0.201) 8.507 2.687 ( -5.320 -5.677 -0.629) 7.805 2.840 ( -0.580 -10.500 0.443) 10.525 3.058 ( 2.701 -5.515 -1.445) 6.309 3.299 ( 4.880 -10.308 2.469) 11.669 3.470 ( 15.938 -10.197 1.787) 19.005 3.627 ( 14.378 -8.444 1.495) 16.741 4.094 ( -2.435 -9.464 1.986) 9.972 4.354 ( -8.092 -12.998 4.312) 15.907 4.672 ( 15.918 -8.079 -0.568) 17.860 5.107 ( 13.721 -9.179 1.965) 16.624 5.303 ( 13.997 -16.589 0.049) 21.705 5.489 ( 8.774 -9.349 2.523) 13.067 6.353 ( 4.731 -1.976 0.355) 5.139 6.657 ( 3.840 -12.751 1.381) 13.388 7.095 ( 4.555 -1.024 -5.506) 7.219 7.385 ( -1.620 -1.058 -0.507) 2.001 7.773 ( 12.975 1.541 1.632) 13.168 8.092 ( 3.037 1.374 -1.375) 3.606 9.258 ( 5.056 -19.108 -5.139) 20.423 10.236 ( 2.432 -3.427 11.596) 12.334 ======================= Grid point 20 (13/75) ======================= q-point: (-0.47 -0.03 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 8.916 -8.916 -6.149) 14.028 2.007 ( 15.491 -15.491 -8.187) 23.387 2.299 ( 5.229 -5.229 1.540) 7.554 2.304 ( -1.313 1.313 0.157) 1.864 2.497 ( 6.333 -6.333 -4.618) 10.077 2.841 ( 5.682 -5.682 10.471) 13.199 3.063 ( 4.189 -4.189 0.104) 5.925 3.144 ( 13.267 -13.267 -6.220) 19.766 3.604 ( 13.956 -13.956 4.499) 20.243 3.617 ( 9.933 -9.933 -0.521) 14.057 4.024 ( 9.848 -9.848 5.006) 14.800 4.081 ( 3.731 -3.731 4.953) 7.237 4.763 ( 12.862 -12.862 -1.327) 18.238 5.134 ( 12.565 -12.565 1.108) 17.805 5.293 ( 19.382 -19.382 2.375) 27.514 5.481 ( 12.618 -12.618 2.772) 18.059 6.405 ( 5.765 -5.765 0.710) 8.184 6.546 ( 8.024 -8.024 0.696) 11.368 7.139 ( 5.756 -5.756 -6.201) 10.233 7.346 ( -1.591 1.591 0.111) 2.252 8.016 ( 4.753 -4.753 -0.770) 6.765 8.101 ( 2.159 -2.159 0.982) 3.207 9.082 ( 15.697 -15.697 -6.217) 23.054 10.217 ( 6.289 -6.289 15.691) 18.037 ======================= Grid point 23 (14/75) ======================= q-point: ( 0.53 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( -4.367 19.719 -1.010) 20.222 1.734 ( -1.068 11.108 4.519) 12.040 2.464 ( -0.172 -9.515 -0.431) 9.526 2.653 ( -2.394 -0.468 -0.095) 2.441 2.765 ( -2.064 -9.319 -0.021) 9.545 2.978 ( -3.128 -5.367 0.237) 6.217 3.154 ( -3.131 2.857 0.063) 4.239 3.409 ( -2.189 6.248 -1.584) 6.807 3.644 ( -5.529 12.343 0.382) 13.530 3.727 ( -1.901 15.837 -0.841) 15.973 4.235 ( -3.914 -4.436 -0.585) 5.944 4.548 ( -5.313 -10.001 -1.333) 11.403 4.793 ( -3.343 16.942 0.332) 17.272 5.242 ( -3.762 14.369 -0.994) 14.887 5.542 ( -6.605 13.538 0.264) 15.066 5.613 ( -2.976 9.201 -0.605) 9.689 6.391 ( -1.278 6.731 -0.645) 6.882 6.903 ( -10.683 4.336 -2.098) 11.719 7.061 ( 4.737 4.670 3.487) 7.510 7.424 ( -1.788 0.920 0.307) 2.034 7.753 ( 0.451 13.123 -0.777) 13.153 8.066 ( 0.865 4.067 0.611) 4.203 9.537 ( -7.825 3.791 2.402) 9.020 10.254 ( 0.492 1.430 -3.885) 4.169 ======================= Grid point 24 (15/75) ======================= q-point: ( 0.53 -0.03 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( -8.257 8.124 3.933) 12.233 2.166 ( -3.518 20.939 5.568) 21.950 2.290 ( 0.247 -5.897 -0.153) 5.904 2.356 ( -1.872 -9.051 -0.484) 9.256 2.738 ( -11.619 4.739 5.405) 13.663 2.911 ( -2.073 6.391 -10.567) 12.522 3.160 ( -5.775 7.006 0.823) 9.117 3.404 ( -10.530 5.947 1.868) 12.237 3.732 ( -5.085 10.149 -0.290) 11.355 3.862 ( -9.253 7.732 -1.627) 12.168 4.173 ( -7.112 8.775 -2.760) 11.628 4.287 ( -11.488 2.839 -3.085) 12.229 4.996 ( -9.865 15.786 1.937) 18.716 5.356 ( -9.273 11.204 -2.329) 14.729 5.653 ( -15.041 18.592 -1.576) 23.967 5.700 ( -9.065 10.840 1.021) 14.168 6.529 ( -6.029 12.606 -4.424) 14.657 6.776 ( -13.806 8.334 1.290) 16.178 7.231 ( -0.897 8.431 3.650) 9.231 7.367 ( -5.119 0.394 0.516) 5.160 8.039 ( 0.034 11.899 -0.782) 11.925 8.153 ( -1.348 2.738 0.376) 3.075 9.409 ( -15.666 9.871 5.463) 19.306 10.298 ( -1.581 3.267 -9.944) 10.585 ======================= Grid point 27 (16/75) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 0.000 10.734 3.380) 11.254 1.392 ( 0.000 13.638 7.367) 15.500 2.537 ( 0.000 4.830 -1.388) 5.026 2.550 ( 0.000 7.583 1.334) 7.699 2.873 ( -0.000 9.368 -4.362) 10.333 2.885 ( 0.000 8.762 1.081) 8.829 3.060 ( 0.000 7.773 -0.094) 7.774 3.203 ( 0.000 8.088 2.002) 8.332 3.226 ( 0.000 13.397 -0.303) 13.400 3.689 ( -0.000 3.564 -14.884) 15.304 4.201 ( 0.000 11.997 0.059) 11.997 4.409 ( 0.000 5.652 1.604) 5.875 4.576 ( 0.000 11.798 -0.272) 11.801 4.959 ( -0.000 6.345 -2.255) 6.734 5.101 ( 0.000 13.194 3.733) 13.712 5.403 ( 0.000 8.267 3.096) 8.828 6.307 ( 0.000 6.448 -0.281) 6.454 6.663 ( 0.000 12.022 -2.062) 12.198 6.948 ( 0.000 0.862 3.183) 3.298 7.393 ( 0.000 1.281 0.134) 1.288 7.676 ( -0.000 -2.771 -2.114) 3.485 8.014 ( 0.000 -1.160 1.642) 2.010 9.123 ( 0.000 20.756 2.703) 20.931 10.459 ( -0.000 -5.502 -9.115) 10.647 ======================= Grid point 28 (17/75) ======================= q-point: ( 0.29 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 15.051 4.622 2.566) 15.952 1.684 ( 14.110 8.460 1.837) 16.554 2.510 ( -8.575 -0.196 -3.543) 9.280 2.675 ( -4.250 2.235 -1.750) 5.111 2.747 ( -9.106 1.525 1.347) 9.331 2.875 ( 0.955 1.950 6.449) 6.805 3.227 ( 4.466 3.377 -6.226) 8.373 3.556 ( 5.960 5.002 -2.570) 8.194 3.593 ( 14.932 1.866 -0.879) 15.074 3.773 ( 9.560 -0.334 -4.419) 10.537 4.248 ( -4.207 2.727 -0.273) 5.021 4.435 ( -6.665 2.556 8.572) 11.155 4.896 ( 13.113 3.781 -7.244) 15.451 5.234 ( 14.970 1.860 2.985) 15.378 5.473 ( 15.646 5.708 4.597) 17.278 5.579 ( 5.735 3.355 2.183) 6.994 6.447 ( 7.000 0.683 -3.592) 7.897 6.946 ( 2.239 5.892 -0.138) 6.305 6.989 ( 6.596 2.652 1.317) 7.230 7.448 ( 1.989 2.386 -1.849) 3.615 7.765 ( 12.941 -2.103 -0.290) 13.114 8.055 ( 4.226 0.398 0.331) 4.257 9.490 ( 3.795 11.378 1.655) 12.108 10.333 ( 1.077 -7.544 -2.896) 8.152 ======================= Grid point 29 (18/75) ======================= q-point: ( 0.29 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 6.418 0.426 -0.928) 6.499 2.152 ( 11.971 1.747 5.262) 13.193 2.315 ( -6.361 -0.346 -1.209) 6.484 2.379 ( -13.606 -0.759 0.651) 13.643 2.828 ( 10.891 -2.331 -0.037) 11.138 3.052 ( 12.412 -2.741 -5.009) 13.663 3.317 ( 5.549 -4.230 -4.932) 8.545 3.594 ( 2.079 -4.020 -4.664) 6.499 3.812 ( 7.274 -1.705 0.469) 7.486 3.960 ( 7.242 -4.043 1.060) 8.362 4.249 ( 6.999 -5.391 2.767) 9.257 4.342 ( 3.600 -6.026 7.352) 10.165 5.203 ( 15.341 -1.925 -4.551) 16.117 5.482 ( 12.016 -5.859 0.170) 13.370 5.750 ( 12.241 -3.236 4.789) 13.537 5.820 ( 15.429 -5.331 3.669) 16.731 6.602 ( 11.497 -4.325 -1.412) 12.365 6.974 ( 8.081 -7.942 6.037) 12.838 7.267 ( 8.918 3.151 -6.055) 11.230 7.537 ( 6.272 -2.832 -2.943) 7.485 8.029 ( 13.909 -1.011 0.459) 13.953 8.163 ( 4.181 0.859 -0.210) 4.274 9.710 ( 7.859 -1.217 -2.416) 8.311 10.211 ( 2.047 -7.283 3.210) 8.218 ======================= Grid point 30 (19/75) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 4.947 -4.947 -2.849) 7.554 2.204 ( -3.009 3.009 -0.181) 4.259 2.227 ( -3.321 3.321 0.580) 4.732 2.304 ( -0.335 0.335 10.689) 10.700 3.040 ( 9.191 -9.191 -8.813) 15.705 3.073 ( 9.655 -9.655 -9.569) 16.674 3.332 ( 6.473 -6.473 -2.221) 9.419 3.565 ( 5.668 -5.668 0.797) 8.056 3.890 ( 4.933 -4.933 0.263) 6.981 3.917 ( 5.253 -5.253 2.407) 7.810 4.275 ( 9.501 -9.501 3.914) 13.995 4.338 ( 9.471 -9.471 5.685) 14.550 5.371 ( 11.035 -11.035 -4.988) 16.383 5.511 ( 8.026 -8.026 0.714) 11.373 5.878 ( 9.042 -9.042 2.642) 13.058 5.886 ( 12.427 -12.427 5.157) 18.315 6.686 ( 10.117 -10.117 -0.197) 14.309 6.972 ( 10.847 -10.847 7.875) 17.243 7.405 ( 4.519 -4.519 -8.479) 10.618 7.565 ( 8.434 -8.434 -2.459) 12.178 8.189 ( 2.858 -2.858 -0.102) 4.043 8.205 ( 3.944 -3.944 0.522) 5.602 9.767 ( 9.818 -9.818 -7.347) 15.709 10.156 ( 3.906 -3.906 9.035) 10.590 ======================= Grid point 34 (20/75) ======================= q-point: ( 0.29 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( -14.092 7.672 11.637) 19.821 1.350 ( -10.755 29.443 6.298) 31.972 2.183 ( -28.657 6.668 0.101) 29.422 2.428 ( -7.625 -8.343 -1.681) 11.426 2.485 ( -8.535 -5.650 1.461) 10.340 2.687 ( -3.595 9.210 0.392) 9.894 2.932 ( -10.853 3.953 -4.057) 12.243 3.052 ( -10.627 5.855 -0.910) 12.167 3.310 ( -13.362 18.647 1.057) 22.964 3.555 ( -15.208 7.578 -15.643) 23.096 3.983 ( -4.065 0.569 -1.331) 4.315 4.148 ( -5.889 -6.147 3.658) 9.266 4.586 ( -7.977 12.886 -7.070) 16.723 4.882 ( -16.882 11.431 -0.649) 20.398 4.990 ( -11.854 13.632 -0.835) 18.084 5.276 ( -9.188 5.244 5.669) 12.002 6.205 ( -10.024 7.218 7.373) 14.385 6.525 ( -2.826 0.285 -3.234) 4.304 6.943 ( -2.131 2.275 3.492) 4.681 7.370 ( -0.066 -0.972 0.681) 1.188 7.849 ( 1.783 9.254 -1.353) 9.521 8.076 ( 0.106 2.407 0.879) 2.564 8.741 ( -21.712 7.912 2.483) 23.242 10.514 ( -1.227 1.274 -17.413) 17.503 ======================= Grid point 36 (21/75) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 0.000 21.846 -0.000) 21.846 0.462 ( 0.000 22.911 -0.000) 22.911 1.148 ( 0.000 54.007 -0.000) 54.007 2.296 ( 0.000 7.067 -0.000) 7.067 2.435 ( 0.000 8.738 -0.000) 8.738 2.454 ( 0.000 21.117 -0.000) 21.117 2.712 ( 0.000 6.075 -0.000) 6.075 2.737 ( 0.000 7.870 -0.000) 7.870 3.046 ( -0.000 -8.499 0.000) 8.499 3.806 ( 0.000 2.646 -0.000) 2.646 3.944 ( 0.000 12.065 -0.000) 12.065 4.028 ( 0.000 0.413 -0.000) 0.413 4.199 ( 0.000 2.764 -0.000) 2.764 4.712 ( 0.000 4.775 -0.000) 4.775 4.714 ( 0.000 4.898 -0.000) 4.898 4.771 ( 0.000 11.729 -0.000) 11.729 5.578 ( 0.000 16.136 -0.000) 16.136 6.630 ( -0.000 -3.846 0.000) 3.846 6.854 ( 0.000 1.115 -0.000) 1.115 7.362 ( -0.000 -0.103 0.000) 0.103 7.829 ( -0.000 -1.917 0.000) 1.917 8.032 ( -0.000 -0.937 0.000) 0.937 8.227 ( 0.000 16.976 -0.000) 16.976 10.918 ( -0.000 -5.352 0.000) 5.352 ======================= Grid point 37 (22/75) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 8.626 18.219 -0.000) 20.158 1.277 ( 30.210 12.524 0.000) 32.703 2.191 ( 12.344 32.845 -0.000) 35.088 2.450 ( -11.419 7.043 -0.000) 13.417 2.464 ( -3.948 7.654 -0.000) 8.612 2.683 ( 4.602 2.578 0.000) 5.274 3.017 ( 5.787 15.899 -0.000) 16.920 3.035 ( 3.749 2.820 0.000) 4.691 3.300 ( 22.381 16.625 0.000) 27.880 3.904 ( -1.749 8.252 -0.000) 8.435 3.961 ( -0.816 -0.727 -0.000) 1.093 4.014 ( -3.799 9.020 -0.000) 9.787 4.756 ( 24.577 9.135 0.000) 26.219 4.862 ( 4.597 7.042 -0.000) 8.410 5.002 ( 11.768 11.364 0.000) 16.359 5.092 ( 3.290 17.128 -0.000) 17.441 6.118 ( 14.036 20.500 -0.000) 24.844 6.565 ( -1.318 1.087 -0.000) 1.709 6.906 ( 2.117 2.188 -0.000) 3.044 7.363 ( 0.228 1.209 -0.000) 1.230 7.866 ( 7.217 -1.215 0.000) 7.319 8.065 ( 4.319 -0.968 0.000) 4.426 8.714 ( 7.501 21.416 -0.000) 22.691 10.736 ( -2.888 -7.573 0.000) 8.104 ======================= Grid point 38 (23/75) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 8.959 13.101 -0.000) 15.872 1.963 ( 16.482 7.090 0.000) 17.943 2.307 ( -10.186 1.086 -0.000) 10.244 2.362 ( -9.140 0.061 -0.000) 9.140 2.861 ( 17.677 6.059 0.000) 18.686 3.009 ( 15.028 4.729 0.000) 15.755 3.297 ( 1.694 15.611 -0.000) 15.703 3.362 ( 5.312 7.687 -0.000) 9.344 3.938 ( 0.319 -0.951 0.000) 1.003 3.939 ( 11.693 4.920 0.000) 12.686 4.069 ( 4.550 10.511 -0.000) 11.453 4.204 ( 5.396 6.843 -0.000) 8.715 5.149 ( 9.319 7.021 0.000) 11.668 5.378 ( 18.379 8.729 0.000) 20.347 5.528 ( 8.624 11.888 -0.000) 14.686 5.581 ( 17.648 13.295 0.000) 22.095 6.591 ( 5.791 3.092 0.000) 6.565 6.907 ( 16.779 19.202 -0.000) 25.500 7.020 ( 4.970 1.564 0.000) 5.210 7.461 ( 4.048 5.053 -0.000) 6.475 8.064 ( 11.132 1.320 0.000) 11.210 8.140 ( 3.935 -0.051 0.000) 3.936 9.287 ( 10.011 17.007 -0.000) 19.734 10.558 ( -0.594 -6.873 0.000) 6.898 ======================= Grid point 39 (24/75) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 7.065 8.177 -0.000) 10.807 2.117 ( -6.230 -0.515 -0.000) 6.251 2.180 ( -6.388 -1.623 -0.000) 6.591 2.206 ( 1.041 -0.019 0.000) 1.041 3.266 ( 17.621 -0.464 0.000) 17.627 3.372 ( 11.896 3.638 0.000) 12.440 3.535 ( 3.414 0.671 0.000) 3.479 3.579 ( 0.106 8.441 -0.000) 8.441 3.950 ( 2.412 -0.109 0.000) 2.414 4.048 ( 1.444 -0.438 0.000) 1.509 4.393 ( 8.900 2.305 0.000) 9.194 4.423 ( 6.184 1.944 0.000) 6.482 5.478 ( 10.459 5.161 0.000) 11.663 5.769 ( 7.077 -0.464 0.000) 7.092 5.851 ( 9.742 6.379 0.000) 11.644 6.043 ( 9.325 2.913 0.000) 9.770 6.835 ( 10.493 4.977 0.000) 11.614 7.131 ( 5.974 -2.601 0.000) 6.516 7.539 ( 15.699 8.569 0.000) 17.885 7.698 ( 7.204 4.762 0.000) 8.636 8.222 ( 3.209 1.220 0.000) 3.433 8.272 ( 6.958 -0.468 0.000) 6.973 9.764 ( 9.958 10.925 -0.000) 14.782 10.394 ( -1.575 -8.593 0.000) 8.736 ======================= Grid point 40 (25/75) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( -1.770 1.456 0.000) 2.292 2.047 ( -1.456 1.770 0.000) 2.292 2.129 ( -3.188 -2.644 0.000) 4.142 2.129 ( 2.645 3.188 0.000) 4.142 3.510 ( 3.441 -6.914 0.000) 7.723 3.510 ( 6.914 -3.441 0.000) 7.723 3.597 ( -0.095 -2.074 0.000) 2.076 3.597 ( 2.074 0.095 0.000) 2.076 4.021 ( 0.136 -3.565 0.000) 3.567 4.021 ( 3.565 -0.136 0.000) 3.567 4.502 ( 3.188 -3.268 0.000) 4.566 4.502 ( 3.268 -3.188 0.000) 4.566 5.729 ( -0.950 -7.382 0.000) 7.443 5.729 ( 7.382 0.950 0.000) 7.443 6.087 ( -0.127 -5.608 0.000) 5.609 6.087 ( 5.608 0.127 0.000) 5.609 7.096 ( 2.152 -8.168 0.000) 8.447 7.096 ( 8.168 -2.152 0.000) 8.447 7.812 ( 3.099 -4.562 0.000) 5.515 7.812 ( 4.562 -3.099 0.000) 5.515 8.303 ( 0.416 -2.864 0.000) 2.894 8.303 ( 2.864 -0.416 0.000) 2.894 10.131 ( -5.301 -9.577 0.000) 10.946 10.131 ( 9.577 5.301 0.000) 10.946 ======================= Grid point 46 (26/75) ======================= q-point: (-0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( -0.000 -14.807 -11.941) 19.021 0.822 ( -0.000 -13.442 -20.283) 24.333 1.297 ( -0.000 -44.710 -14.108) 46.883 2.216 ( 0.000 -9.014 4.676) 10.155 2.376 ( 0.000 -20.891 7.299) 22.129 2.510 ( -0.000 -6.606 -3.925) 7.684 2.700 ( -0.000 -6.614 0.635) 6.645 2.711 ( -0.000 -6.635 1.900) 6.902 2.831 ( 0.000 -21.595 13.102) 25.259 3.143 ( 0.000 -6.724 4.080) 7.865 3.948 ( 0.000 0.198 5.557) 5.561 4.215 ( -0.000 -2.859 -1.370) 3.170 4.282 ( -0.000 -3.092 -0.512) 3.134 4.483 ( 0.000 -7.221 6.871) 9.968 4.688 ( 0.000 -4.665 2.010) 5.080 4.957 ( 0.000 -16.364 5.136) 17.151 6.387 ( -0.000 34.148 -26.334) 43.123 6.543 ( 0.000 2.420 6.954) 7.363 6.953 ( -0.000 8.799 -13.515) 16.127 7.415 ( -0.000 1.913 -4.502) 4.892 7.768 ( 0.000 1.438 4.452) 4.679 8.081 ( -0.000 1.324 -3.349) 3.602 8.227 ( -0.000 -18.000 -0.264) 18.002 10.169 ( 0.000 -36.808 40.046) 54.392 ======================= Grid point 49 (27/75) ======================= q-point: (-0.18 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 11.038 8.742 -7.351) 15.884 2.029 ( 6.493 17.819 -5.449) 19.732 2.299 ( 0.220 -8.557 0.528) 8.576 2.364 ( 0.929 -9.300 -0.011) 9.346 2.744 ( 9.012 11.376 5.525) 15.529 3.068 ( 0.980 15.634 -0.599) 15.676 3.205 ( 8.515 6.258 5.998) 12.150 3.383 ( 14.590 -0.405 -0.252) 14.598 3.769 ( 2.978 8.303 4.811) 10.047 3.915 ( 5.944 7.625 2.888) 10.090 4.191 ( 7.026 7.867 -1.779) 10.697 4.255 ( 8.612 2.437 -4.931) 10.219 5.034 ( 9.282 13.189 5.230) 16.955 5.420 ( 9.025 13.959 2.197) 16.767 5.592 ( 8.741 8.613 -7.202) 14.229 5.628 ( 14.341 18.391 -2.892) 23.500 6.601 ( 3.531 11.194 0.165) 11.739 6.802 ( 15.357 8.469 5.184) 18.288 7.118 ( 4.785 9.435 -5.824) 12.076 7.417 ( 4.346 2.370 3.388) 5.999 8.056 ( 0.799 11.353 0.665) 11.400 8.145 ( 0.519 3.588 -0.340) 3.641 9.318 ( 16.749 9.954 -2.736) 19.675 10.484 ( -4.288 0.716 6.306) 7.659 ======================= Grid point 50 (28/75) ======================= q-point: (-0.18 -0.07 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( 6.286 7.862 -5.323) 11.387 2.131 ( -0.380 -5.932 -0.761) 5.992 2.177 ( -1.750 -6.235 0.096) 6.477 2.287 ( 0.786 0.815 -6.717) 6.812 3.102 ( 2.776 12.063 9.115) 15.373 3.304 ( -1.493 7.242 10.754) 13.051 3.463 ( 2.891 8.356 2.202) 9.112 3.608 ( 6.197 2.035 -1.845) 6.779 3.936 ( 1.380 5.575 -0.180) 5.746 4.057 ( 0.829 1.512 -0.368) 1.763 4.448 ( 1.993 7.617 -2.147) 8.161 4.492 ( 2.404 6.582 -5.258) 8.761 5.440 ( 5.603 11.805 1.845) 13.197 5.720 ( 0.342 6.296 3.605) 7.263 5.920 ( 5.429 8.864 -4.598) 11.366 6.095 ( 2.594 8.922 -3.153) 9.812 6.906 ( 2.382 13.221 -6.003) 14.714 7.140 ( 3.903 6.114 -0.340) 7.261 7.489 ( 2.846 14.780 3.992) 15.572 7.638 ( 6.631 6.360 4.253) 10.125 8.223 ( 1.315 3.377 -0.062) 3.624 8.268 ( -0.307 6.690 0.335) 6.705 9.781 ( 9.835 9.904 -1.449) 14.033 10.374 ( -6.822 -1.214 1.810) 7.161 ======================= Grid point 51 (29/75) ======================= q-point: (-0.18 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( -0.415 0.415 -1.818) 1.910 2.077 ( 2.224 -2.224 -0.262) 3.156 2.145 ( -1.125 1.125 -2.081) 2.619 2.241 ( 2.445 -2.445 -8.273) 8.966 3.296 ( -3.449 3.449 11.556) 12.543 3.314 ( -2.547 2.547 13.395) 13.871 3.592 ( -5.358 5.358 -1.077) 7.654 3.693 ( -0.483 0.483 -1.192) 1.374 4.036 ( -2.180 2.180 -0.923) 3.218 4.050 ( -1.523 1.523 -1.868) 2.851 4.549 ( -3.857 3.857 -3.563) 6.516 4.577 ( -2.518 2.518 -4.386) 5.650 5.681 ( -4.367 4.367 2.753) 6.762 5.720 ( -2.296 2.296 0.744) 3.331 6.105 ( -3.295 3.295 -1.297) 4.837 6.152 ( -1.643 1.643 -3.719) 4.385 7.098 ( -8.282 8.282 -3.623) 12.260 7.235 ( -1.804 1.804 -8.476) 8.852 7.677 ( -6.671 6.671 9.149) 13.141 7.791 ( -1.672 1.672 3.804) 4.478 8.292 ( -1.938 1.938 0.488) 2.784 8.313 ( -1.142 1.142 -0.428) 1.670 10.066 ( -5.419 5.419 2.622) 8.100 10.202 ( 1.296 -1.296 -3.077) 3.582 ======================= Grid point 56 (30/75) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( -0.000 -8.061 -2.962) 8.588 1.561 ( -0.000 -7.535 -8.041) 11.020 2.513 ( -0.000 -5.443 0.453) 5.462 2.553 ( -0.000 -4.156 0.834) 4.239 2.872 ( -0.000 -12.402 -2.504) 12.652 2.889 ( -0.000 -9.239 0.975) 9.291 3.069 ( -0.000 -7.052 -1.023) 7.126 3.206 ( -0.000 -13.454 -4.064) 14.054 3.214 ( 0.000 -9.091 5.673) 10.715 3.444 ( 0.000 -6.468 6.171) 8.940 4.185 ( -0.000 -13.411 1.074) 13.454 4.449 ( -0.000 -5.288 -1.616) 5.529 4.492 ( 0.000 -15.821 7.210) 17.386 4.908 ( -0.000 -6.769 1.760) 6.994 5.160 ( -0.000 -16.494 -1.274) 16.543 5.397 ( 0.000 -9.198 3.822) 9.961 6.314 ( -0.000 -0.456 -0.588) 0.744 6.619 ( -0.000 -12.132 1.582) 12.235 7.051 ( -0.000 -0.245 -5.948) 5.953 7.411 ( -0.000 0.606 -1.600) 1.710 7.617 ( 0.000 0.871 2.917) 3.044 8.056 ( -0.000 2.436 -1.905) 3.092 9.208 ( -0.000 -20.322 -4.822) 20.886 10.211 ( 0.000 -4.378 12.162) 12.926 ======================= Grid point 57 (31/75) ======================= q-point: (-0.42 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 13.184 -9.670 -5.499) 17.250 1.545 ( 21.618 -7.878 -10.175) 25.159 2.225 ( -0.042 -21.334 -3.235) 21.578 2.382 ( -4.956 -8.406 1.945) 9.950 2.529 ( -6.130 -8.829 -2.406) 11.014 2.666 ( 8.740 -5.155 3.051) 10.596 2.919 ( 5.998 -13.096 -3.932) 14.931 3.019 ( 4.632 -10.628 1.931) 11.753 3.262 ( 17.171 -12.354 4.752) 21.680 3.393 ( 12.070 -14.309 0.452) 18.725 3.898 ( 1.555 -8.993 5.655) 10.736 4.113 ( -5.327 -8.602 7.594) 12.651 4.503 ( 12.601 -8.164 -0.214) 15.016 4.884 ( 10.869 -16.088 -1.013) 19.441 4.944 ( 14.634 -14.461 3.529) 20.874 5.243 ( 9.430 -15.019 6.124) 18.762 6.340 ( 0.591 1.439 -2.410) 2.869 6.451 ( 2.245 -6.881 2.448) 7.641 7.066 ( 1.355 -0.207 -7.166) 7.296 7.393 ( -3.096 1.598 -1.215) 3.690 7.818 ( 12.720 3.080 1.096) 13.133 8.099 ( -0.752 -1.425 -1.041) 1.918 8.828 ( 9.079 -22.193 -5.506) 24.603 10.080 ( 6.277 -12.836 20.031) 24.605 ======================= Grid point 61 (32/75) ======================= q-point: ( 0.58 -0.08 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( -3.801 7.929 1.404) 8.904 2.189 ( 0.373 14.243 1.628) 14.341 2.298 ( -0.811 -2.172 0.261) 2.333 2.386 ( -0.783 -13.749 -0.221) 13.773 2.887 ( -3.811 7.102 6.425) 10.308 2.933 ( -0.078 3.403 -8.038) 8.729 3.260 ( -3.109 7.388 0.144) 8.017 3.536 ( -2.954 6.242 -0.138) 6.907 3.821 ( -2.986 6.195 0.489) 6.894 3.979 ( -2.783 7.663 -0.568) 8.172 4.287 ( -3.309 8.223 -0.934) 8.913 4.453 ( -4.489 1.330 -1.031) 4.794 5.134 ( -3.597 16.726 0.938) 17.134 5.486 ( -3.427 10.280 -1.162) 10.898 5.820 ( -3.400 10.229 0.596) 10.796 5.867 ( -5.264 16.329 -0.304) 17.159 6.624 ( -2.822 16.055 -2.161) 16.443 7.031 ( -10.525 8.616 1.425) 13.676 7.188 ( 4.600 7.403 -0.298) 8.721 7.477 ( -3.694 4.914 1.031) 6.233 8.042 ( -0.267 13.700 -0.609) 13.716 8.156 ( 0.427 4.513 0.357) 4.547 9.651 ( -7.209 7.480 2.573) 10.703 10.293 ( 1.144 2.160 -3.724) 4.454 ======================= Grid point 62 (33/75) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( -7.791 7.791 2.384) 11.274 2.191 ( 3.643 -3.643 0.776) 5.210 2.237 ( 3.634 -3.634 -0.093) 5.140 2.397 ( -3.454 3.454 4.643) 6.739 2.887 ( -8.660 8.660 2.351) 12.471 3.021 ( -4.041 4.041 -8.479) 10.225 3.318 ( -8.020 8.020 -0.474) 11.352 3.535 ( -6.690 6.690 3.073) 9.948 3.886 ( -5.014 5.014 0.516) 7.110 3.970 ( -4.961 4.961 -2.110) 7.326 4.350 ( -8.137 8.137 -1.957) 11.672 4.430 ( -8.369 8.369 -1.574) 11.940 5.276 ( -11.592 11.592 2.792) 16.629 5.548 ( -7.705 7.705 -3.071) 11.320 5.882 ( -7.541 7.541 2.609) 10.980 5.975 ( -12.242 12.242 -1.677) 17.394 6.792 ( -11.808 11.808 -8.653) 18.808 6.995 ( -13.016 13.016 8.053) 20.092 7.337 ( -1.739 1.739 -5.388) 5.923 7.468 ( -8.869 8.869 5.608) 13.739 8.190 ( -2.323 2.323 -0.130) 3.288 8.217 ( -4.488 4.488 -0.502) 6.367 9.631 ( -11.576 11.576 4.927) 17.096 10.340 ( -0.416 0.416 -7.345) 7.368 ======================= Grid point 65 (34/75) ======================= q-point: ( 0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 0.000 4.924 1.607) 5.180 1.628 ( 0.000 9.656 1.548) 9.779 2.600 ( 0.000 0.408 -0.668) 0.783 2.600 ( 0.000 0.920 -0.766) 1.197 3.006 ( 0.000 3.046 1.079) 3.231 3.009 ( 0.000 2.991 -0.131) 2.994 3.169 ( 0.000 3.031 -0.371) 3.054 3.303 ( 0.000 1.971 0.723) 2.099 3.419 ( 0.000 5.423 1.484) 5.622 3.702 ( -0.000 -1.839 -11.850) 11.992 4.365 ( 0.000 3.417 2.290) 4.113 4.503 ( 0.000 3.278 1.293) 3.524 4.744 ( 0.000 3.207 1.234) 3.436 5.042 ( -0.000 1.581 -1.909) 2.479 5.295 ( 0.000 5.779 6.598) 8.771 5.522 ( 0.000 2.840 0.733) 2.934 6.377 ( -0.000 1.221 -3.277) 3.497 6.923 ( 0.000 11.930 -2.669) 12.225 6.928 ( 0.000 -3.410 3.384) 4.804 7.429 ( -0.000 1.834 -1.092) 2.134 7.622 ( -0.000 -2.550 -0.337) 2.572 8.007 ( 0.000 0.547 0.366) 0.658 9.453 ( 0.000 11.429 1.723) 11.558 10.323 ( -0.000 -7.543 -3.128) 8.165 ======================= Grid point 66 (35/75) ======================= q-point: ( 0.35 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 19.502 -1.668 0.136) 19.574 1.818 ( 8.499 4.061 -2.344) 9.706 2.487 ( -8.045 -1.975 -2.472) 8.645 2.672 ( -5.176 -2.493 -1.738) 6.002 2.740 ( -7.373 -2.186 2.201) 7.999 2.869 ( -0.276 -2.329 7.371) 7.735 3.221 ( 4.005 -3.841 -5.591) 7.877 3.534 ( 7.732 -4.826 -9.175) 12.933 3.604 ( 12.061 -3.449 3.895) 13.135 3.722 ( 12.928 -4.636 -1.185) 13.785 4.221 ( -4.698 -5.460 1.245) 7.310 4.393 ( -7.330 -6.951 9.332) 13.752 4.897 ( 15.094 -3.861 -6.562) 16.905 5.196 ( 14.792 -5.360 3.906) 16.211 5.479 ( 14.227 -5.265 4.483) 15.819 5.568 ( 7.427 -4.680 2.052) 9.016 6.426 ( 5.918 -2.466 -3.204) 7.167 6.844 ( 4.403 -9.148 3.308) 10.678 7.143 ( 3.723 5.968 -3.628) 7.914 7.456 ( 1.826 -1.741 -1.899) 3.158 7.736 ( 13.494 -0.574 0.629) 13.521 8.079 ( 3.782 1.858 -0.494) 4.242 9.587 ( 4.260 -2.442 -1.796) 5.229 10.177 ( 1.156 -8.168 2.692) 8.677 ======================= Grid point 67 (36/75) ======================= q-point: (-0.65 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 6.531 -5.070 -5.198) 9.766 2.170 ( 12.571 -0.885 6.128) 14.013 2.303 ( -4.016 -0.408 -1.188) 4.208 2.355 ( -8.983 -1.334 0.182) 9.084 2.759 ( 10.830 -4.470 1.046) 11.763 2.925 ( 8.989 -11.377 -8.211) 16.663 3.200 ( 6.393 -5.839 -2.587) 9.036 3.455 ( 4.726 -9.428 -2.638) 10.871 3.730 ( 10.303 -6.070 -0.491) 11.968 3.828 ( 6.967 -9.207 1.796) 11.685 4.089 ( 7.176 -9.646 4.770) 12.935 4.146 ( 6.780 -12.917 7.444) 16.378 5.090 ( 16.020 -9.435 -5.523) 19.395 5.319 ( 11.898 -9.869 1.981) 15.585 5.572 ( 17.036 -14.567 4.021) 22.772 5.643 ( 14.031 -11.808 4.814) 18.960 6.500 ( 8.124 -5.091 -2.108) 9.817 6.756 ( 9.422 -12.677 3.584) 16.196 7.307 ( 5.656 0.969 -3.704) 6.830 7.424 ( 3.920 -7.182 -2.834) 8.659 8.025 ( 12.221 0.695 0.384) 12.247 8.160 ( 1.923 -1.789 -0.233) 2.637 9.558 ( 10.140 -12.749 -7.829) 18.074 10.063 ( 4.911 -8.399 10.690) 14.455 ======================= Grid point 72 (37/75) ======================= q-point: ( 0.35 -0.10 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( -11.231 11.231 9.939) 18.736 1.826 ( -15.595 15.595 6.578) 23.014 2.311 ( 2.241 -2.241 -0.255) 3.180 2.359 ( -1.183 1.183 -2.307) 2.850 2.477 ( -13.706 13.706 -3.700) 19.733 2.985 ( -12.905 12.905 7.507) 19.734 3.044 ( -7.129 7.129 -4.833) 11.181 3.110 ( -5.572 5.572 -4.880) 9.268 3.633 ( -11.901 11.901 -2.975) 17.092 3.758 ( -10.060 10.060 -8.909) 16.786 4.045 ( -5.929 5.929 3.365) 9.034 4.112 ( -3.430 3.430 1.698) 5.139 4.824 ( -11.308 11.308 -6.898) 17.416 5.176 ( -15.128 15.128 -2.375) 21.526 5.300 ( -17.000 17.000 1.072) 24.066 5.414 ( -8.354 8.354 9.080) 14.901 6.448 ( -15.379 15.379 -2.654) 21.911 6.554 ( -3.502 3.502 -0.126) 4.954 7.015 ( -4.839 4.839 4.401) 8.136 7.366 ( -0.881 0.881 -1.428) 1.895 8.003 ( -5.148 5.148 0.409) 7.292 8.121 ( -1.808 1.808 -0.749) 2.664 8.982 ( -15.618 15.618 2.887) 22.275 10.529 ( 0.362 -0.362 -11.368) 11.380 ======================= Grid point 74 (38/75) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 0.000 17.630 -0.000) 17.630 0.902 ( 0.000 20.952 -0.000) 20.952 2.076 ( 0.000 36.655 -0.000) 36.655 2.444 ( 0.000 6.888 -0.000) 6.888 2.652 ( 0.000 11.840 -0.000) 11.840 2.870 ( 0.000 13.121 -0.000) 13.121 2.878 ( 0.000 9.783 -0.000) 9.783 2.934 ( -0.000 -1.017 0.000) 1.017 2.958 ( 0.000 17.334 -0.000) 17.334 3.932 ( 0.000 10.266 -0.000) 10.266 3.974 ( -0.000 -1.720 0.000) 1.720 4.269 ( 0.000 15.678 -0.000) 15.678 4.279 ( 0.000 5.067 -0.000) 5.067 4.841 ( 0.000 7.574 -0.000) 7.574 4.847 ( 0.000 8.171 -0.000) 8.171 5.063 ( 0.000 16.003 -0.000) 16.003 5.972 ( 0.000 21.151 -0.000) 21.151 6.583 ( 0.000 0.284 -0.000) 0.284 6.884 ( 0.000 1.784 -0.000) 1.784 7.365 ( 0.000 0.648 -0.000) 0.648 7.775 ( -0.000 -3.339 0.000) 3.339 8.010 ( -0.000 -1.130 0.000) 1.130 8.644 ( 0.000 23.081 -0.000) 23.081 10.770 ( -0.000 -9.176 0.000) 9.176 ======================= Grid point 75 (39/75) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 5.078 16.362 -0.000) 17.132 1.496 ( 26.955 9.245 0.000) 28.496 2.540 ( -6.275 4.570 -0.000) 7.763 2.602 ( -10.784 5.463 -0.000) 12.089 2.651 ( -3.080 10.836 -0.000) 11.265 2.734 ( 6.261 2.320 0.000) 6.678 3.221 ( 7.225 13.677 -0.000) 15.468 3.259 ( 4.871 8.518 -0.000) 9.813 3.564 ( 21.971 9.219 0.000) 23.826 3.935 ( -0.214 -1.540 0.000) 1.555 4.106 ( -4.563 10.005 -0.000) 10.996 4.191 ( -5.729 7.832 -0.000) 9.703 4.948 ( 23.522 9.318 0.000) 25.301 4.999 ( 4.755 6.134 -0.000) 7.761 5.238 ( 15.546 11.404 0.000) 19.281 5.396 ( 4.355 12.254 -0.000) 13.005 6.425 ( 9.630 7.736 0.000) 12.352 6.711 ( 3.178 14.398 -0.000) 14.744 6.939 ( 2.816 0.609 0.000) 2.881 7.407 ( 1.493 3.192 -0.000) 3.524 7.826 ( 11.051 -2.632 0.000) 11.360 8.048 ( 4.625 -0.545 0.000) 4.657 9.138 ( 4.788 19.959 -0.000) 20.526 10.564 ( -0.315 -9.423 0.000) 9.428 ======================= Grid point 76 (40/75) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 6.037 10.510 -0.000) 12.120 2.053 ( 13.706 2.033 0.000) 13.856 2.337 ( -13.046 1.591 -0.000) 13.143 2.360 ( -12.091 -0.418 -0.000) 12.098 2.898 ( 16.115 -0.917 0.000) 16.141 3.075 ( 16.794 2.109 0.000) 16.926 3.456 ( 4.511 1.245 0.000) 4.680 3.566 ( 1.904 9.505 -0.000) 9.694 3.908 ( 1.597 -2.194 0.000) 2.714 3.992 ( 7.737 0.355 0.000) 7.745 4.200 ( 6.099 2.037 0.000) 6.430 4.298 ( 4.832 1.963 0.000) 5.215 5.257 ( 10.841 3.522 0.000) 11.399 5.503 ( 18.406 2.595 0.000) 18.588 5.682 ( 7.536 3.994 0.000) 8.529 5.770 ( 17.163 4.843 0.000) 17.833 6.651 ( 8.060 2.044 0.000) 8.315 7.002 ( 6.011 -3.632 0.000) 7.023 7.213 ( 14.897 10.995 0.000) 18.516 7.562 ( 5.897 3.872 0.000) 7.054 8.058 ( 14.017 -1.610 0.000) 14.109 8.145 ( 4.548 0.693 0.000) 4.600 9.586 ( 7.587 12.106 -0.000) 14.287 10.391 ( 1.243 -9.765 0.000) 9.844 ======================= Grid point 77 (41/75) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( 5.127 5.114 0.000) 7.241 2.114 ( -3.294 -0.871 -0.000) 3.408 2.171 ( -6.051 0.782 -0.000) 6.101 2.189 ( -3.620 -0.617 -0.000) 3.672 3.236 ( 18.317 -2.311 0.000) 18.462 3.418 ( 12.981 -0.127 0.000) 12.982 3.467 ( 2.920 -6.532 0.000) 7.155 3.630 ( -1.359 -3.425 0.000) 3.685 3.936 ( 4.503 -1.462 0.000) 4.734 3.996 ( 1.823 -4.586 0.000) 4.935 4.371 ( 9.702 -4.223 0.000) 10.581 4.399 ( 6.898 -4.556 0.000) 8.267 5.532 ( 11.854 0.107 0.000) 11.854 5.683 ( 6.061 -7.825 0.000) 9.898 5.917 ( 10.966 -0.253 0.000) 10.969 6.013 ( 8.182 -5.745 0.000) 9.998 6.870 ( 12.195 -1.732 0.000) 12.317 7.007 ( 6.642 -9.457 0.000) 11.557 7.614 ( 13.393 -0.419 0.000) 13.400 7.712 ( 6.841 -4.010 0.000) 7.930 8.237 ( 6.852 -2.392 0.000) 7.257 8.239 ( 3.416 -0.041 0.000) 3.416 9.927 ( 10.043 4.777 0.000) 11.121 10.191 ( -0.369 -11.358 0.000) 11.364 ======================= Grid point 83 (42/75) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( -0.000 0.000 -18.291) 18.291 0.445 ( -0.000 0.000 -18.291) 18.291 0.843 ( -0.000 0.000 -36.572) 36.572 2.113 ( 0.000 -0.000 5.663) 5.663 2.113 ( 0.000 -0.000 5.663) 5.663 2.440 ( -0.000 0.000 -5.183) 5.183 2.440 ( -0.000 0.000 -5.183) 5.183 2.633 ( 0.000 -0.000 1.246) 1.246 2.633 ( 0.000 -0.000 1.246) 1.246 3.141 ( 0.000 -0.000 2.226) 2.226 3.956 ( 0.000 -0.000 7.813) 7.813 4.186 ( -0.000 0.000 -1.286) 1.286 4.186 ( -0.000 0.000 -1.286) 1.286 4.603 ( 0.000 -0.000 14.113) 14.113 4.640 ( 0.000 -0.000 1.916) 1.916 4.640 ( 0.000 -0.000 1.916) 1.916 6.574 ( 0.000 -0.000 8.327) 8.327 6.767 ( 0.000 -0.000 6.564) 6.564 7.440 ( -0.000 0.000 -6.194) 6.194 7.783 ( 0.000 -0.000 4.720) 4.720 7.783 ( 0.000 -0.000 4.720) 4.720 8.094 ( -0.000 0.000 -3.542) 3.542 8.094 ( -0.000 0.000 -3.542) 3.542 9.050 ( 0.000 -0.000 6.787) 6.787 ======================= Grid point 86 (43/75) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 9.131 9.131 -6.793) 14.591 2.173 ( -3.950 -3.950 -0.854) 5.651 2.235 ( -4.066 -4.066 -0.027) 5.750 2.238 ( 4.755 4.755 -6.459) 9.323 2.983 ( 9.711 9.711 9.682) 16.803 3.304 ( 3.286 3.286 11.721) 12.609 3.346 ( 8.269 8.269 2.625) 11.985 3.429 ( 8.489 8.489 -6.640) 13.719 3.888 ( 3.794 3.794 1.550) 5.584 4.008 ( 3.405 3.405 1.313) 4.991 4.354 ( 6.869 6.869 -1.121) 9.779 4.385 ( 7.888 7.888 -5.466) 12.422 5.276 ( 10.564 10.564 2.759) 15.192 5.640 ( 7.650 7.650 4.554) 11.739 5.772 ( 8.876 8.876 -6.634) 14.198 5.948 ( 12.309 12.309 -3.373) 17.732 6.792 ( 8.040 8.040 -7.419) 13.576 6.999 ( 9.607 9.607 8.558) 16.057 7.344 ( 11.455 11.455 -5.009) 16.956 7.495 ( 5.718 5.718 6.357) 10.287 8.193 ( 1.885 1.885 0.145) 2.670 8.226 ( 4.941 4.941 0.338) 6.996 9.548 ( 12.469 12.469 -2.484) 17.808 10.471 ( -2.575 -2.575 4.212) 5.568 ======================= Grid point 87 (44/75) ======================= q-point: (-0.12 -0.12 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( -1.281 -1.281 -1.040) 2.089 2.071 ( 3.545 3.545 -6.093) 7.891 2.096 ( 0.009 0.009 -0.113) 0.114 2.262 ( -2.607 -2.607 -5.885) 6.945 3.265 ( 4.598 4.598 11.649) 13.341 3.362 ( -0.370 -0.370 13.473) 13.484 3.621 ( 4.321 4.321 0.469) 6.129 3.654 ( 2.623 2.623 -3.141) 4.861 4.020 ( 2.668 2.668 -1.463) 4.047 4.076 ( 0.076 0.076 -0.755) 0.763 4.558 ( 2.990 2.990 -3.119) 5.254 4.581 ( 1.989 1.989 -4.483) 5.292 5.628 ( 6.691 6.691 1.127) 9.529 5.778 ( -0.470 -0.470 2.773) 2.852 6.067 ( 5.463 5.463 -2.978) 8.280 6.181 ( 0.322 0.322 -2.505) 2.546 7.124 ( 6.732 6.732 -8.180) 12.552 7.225 ( 1.870 1.870 -1.864) 3.235 7.723 ( 5.369 5.369 3.545) 8.379 7.732 ( 4.268 4.268 7.358) 9.516 8.278 ( 2.266 2.266 -0.118) 3.206 8.333 ( 0.241 0.241 0.402) 0.527 9.981 ( 9.399 9.399 -1.134) 13.340 10.298 ( -6.274 -6.274 1.033) 8.933 ======================= Grid point 92 (45/75) ======================= q-point: (-0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -0.000 -10.800 -5.587) 12.160 1.395 ( -0.000 -8.823 -12.185) 15.044 2.267 ( -0.000 -25.577 -4.732) 26.011 2.363 ( -0.000 -9.881 0.646) 9.902 2.636 ( -0.000 -14.195 1.040) 14.233 2.684 ( -0.000 -10.014 2.068) 10.225 2.847 ( -0.000 -14.806 -1.573) 14.890 2.899 ( -0.000 -9.485 -2.011) 9.696 3.037 ( -0.000 -11.815 2.414) 12.059 3.266 ( 0.000 -10.726 5.254) 11.944 3.908 ( 0.000 -12.403 4.460) 13.180 4.204 ( 0.000 -10.510 12.087) 16.017 4.338 ( -0.000 -5.290 -1.911) 5.624 4.760 ( -0.000 -7.366 2.133) 7.669 4.778 ( -0.000 -20.568 -0.459) 20.573 5.147 ( 0.000 -15.776 6.631) 17.113 6.343 ( 0.000 3.959 -0.499) 3.990 6.434 ( -0.000 -5.221 1.450) 5.418 7.063 ( -0.000 3.431 -8.594) 9.254 7.451 ( -0.000 3.350 -3.506) 4.849 7.639 ( 0.000 1.248 4.075) 4.262 8.109 ( -0.000 2.601 -2.562) 3.651 8.734 ( -0.000 -25.725 -4.492) 26.114 10.010 ( 0.000 -17.228 21.436) 27.501 ======================= Grid point 93 (46/75) ======================= q-point: (-0.36 -0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 10.578 -10.578 -7.522) 16.744 1.281 ( 19.054 -19.054 -8.778) 28.340 1.806 ( 12.248 -12.248 -14.585) 22.644 2.235 ( 5.699 -5.699 2.861) 8.552 2.342 ( 10.318 -10.318 -2.080) 14.739 2.587 ( 5.278 -5.278 3.064) 8.069 2.639 ( 5.483 -5.483 -0.675) 7.783 2.889 ( 8.134 -8.134 0.853) 11.535 2.952 ( 16.561 -16.561 2.008) 23.506 3.150 ( 6.921 -6.921 -1.000) 9.838 3.770 ( 3.624 -3.624 11.337) 12.442 4.058 ( -2.331 2.331 10.200) 10.719 4.359 ( 6.638 -6.638 0.587) 9.407 4.529 ( 14.278 -14.278 -0.688) 20.204 4.749 ( 7.992 -7.992 2.641) 11.607 4.937 ( 13.259 -13.259 7.738) 20.285 6.377 ( 1.117 -1.117 6.264) 6.460 6.426 ( -5.787 5.787 -0.143) 8.185 7.144 ( -8.662 8.662 -10.637) 16.223 7.441 ( -3.346 3.346 -2.066) 5.163 7.862 ( 3.574 -3.574 -1.079) 5.169 8.030 ( 0.865 -0.865 0.813) 1.469 8.457 ( 13.695 -13.695 -4.988) 20.000 9.734 ( 19.920 -19.920 25.302) 37.865 ======================= Grid point 97 (47/75) ======================= q-point: ( 0.64 -0.14 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( -4.398 7.880 0.572) 9.042 2.147 ( 1.080 -4.988 0.766) 5.160 2.178 ( 2.184 -6.056 0.014) 6.438 2.415 ( 0.180 0.778 1.287) 1.515 3.012 ( -3.312 7.318 1.864) 8.246 3.070 ( -0.967 6.008 -3.885) 7.220 3.440 ( -3.372 9.990 -0.286) 10.548 3.640 ( -3.080 4.037 0.967) 5.169 3.947 ( -1.580 6.357 0.248) 6.555 4.055 ( -2.532 1.673 -0.675) 3.109 4.470 ( -3.285 8.619 -0.634) 9.246 4.551 ( -3.252 6.048 -0.547) 6.888 5.437 ( -4.192 13.021 1.515) 13.763 5.653 ( -2.724 6.244 -1.621) 7.003 5.992 ( -3.109 7.299 1.326) 8.044 6.127 ( -3.304 8.549 -0.878) 9.207 6.963 ( -4.747 15.967 -4.142) 17.165 7.228 ( -8.441 9.411 10.312) 16.314 7.348 ( 0.928 9.340 -8.892) 12.929 7.608 ( -3.999 6.965 2.523) 8.418 8.225 ( -1.496 3.884 0.153) 4.165 8.259 ( -0.102 6.117 -0.478) 6.136 9.826 ( -6.466 9.734 2.550) 11.961 10.316 ( 1.888 -0.473 -3.281) 3.815 ======================= Grid point 101 (48/75) ======================= q-point: ( 0.40 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( -0.000 -1.159 0.299) 1.196 1.763 ( -0.000 3.539 -4.716) 5.897 2.579 ( 0.000 -1.786 0.866) 1.985 2.593 ( -0.000 -2.063 -0.623) 2.156 2.998 ( 0.000 -3.965 1.293) 4.170 2.999 ( 0.000 -3.514 2.972) 4.602 3.179 ( -0.000 -1.970 -0.642) 2.072 3.271 ( -0.000 -5.352 -1.112) 5.466 3.444 ( 0.000 -2.773 3.708) 4.631 3.615 ( -0.000 -6.985 -10.881) 12.930 4.328 ( 0.000 -7.086 5.198) 8.788 4.527 ( 0.000 -0.965 0.569) 1.121 4.668 ( -0.000 -10.866 2.750) 11.209 5.016 ( -0.000 -4.086 -1.122) 4.237 5.315 ( 0.000 -4.051 6.378) 7.556 5.497 ( -0.000 -5.509 0.224) 5.514 6.368 ( -0.000 -1.876 -2.656) 3.252 6.801 ( -0.000 -8.953 2.414) 9.273 7.108 ( -0.000 6.386 -3.698) 7.380 7.449 ( -0.000 0.092 -1.744) 1.746 7.578 ( 0.000 -1.666 1.154) 2.027 8.036 ( 0.000 2.255 -0.617) 2.338 9.544 ( -0.000 -2.992 -1.476) 3.336 10.166 ( -0.000 -8.434 2.425) 8.775 ======================= Grid point 102 (49/75) ======================= q-point: (-0.60 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 19.019 -5.769 -1.833) 19.959 1.840 ( 10.082 -1.779 -6.512) 12.133 2.429 ( -6.823 -4.222 -0.143) 8.025 2.574 ( -7.561 -7.309 -1.736) 10.659 2.668 ( -1.393 -4.775 2.610) 5.617 2.777 ( 0.082 -7.506 5.109) 9.080 3.097 ( 3.786 -7.528 -3.074) 8.970 3.377 ( 4.065 -11.697 -7.506) 14.480 3.445 ( 17.437 -10.920 0.384) 20.578 3.590 ( 14.363 -8.807 1.404) 16.907 4.047 ( -2.960 -11.010 3.690) 11.983 4.161 ( -6.799 -15.852 9.437) 19.661 4.755 ( 17.395 -9.554 -4.923) 20.447 5.044 ( 13.463 -9.220 3.899) 16.777 5.268 ( 12.443 -15.325 2.415) 19.888 5.397 ( 8.695 -12.189 3.724) 15.428 6.369 ( 4.812 -2.827 -1.270) 5.724 6.627 ( 3.545 -11.590 1.295) 12.189 7.211 ( 3.031 1.097 -4.374) 5.433 7.407 ( -1.526 -1.884 -1.050) 2.642 7.747 ( 14.035 1.727 0.549) 14.152 8.117 ( 2.161 1.608 -0.853) 2.826 9.391 ( 6.127 -16.378 -6.499) 18.655 9.983 ( 2.791 -12.295 10.466) 16.386 ======================= Grid point 103 (50/75) ======================= q-point: (-0.60 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 7.161 -7.161 -7.497) 12.601 2.068 ( 11.638 -11.638 4.372) 17.029 2.297 ( 1.640 -1.640 -1.051) 2.546 2.334 ( -0.478 0.478 -2.258) 2.357 2.625 ( 9.338 -9.338 -5.406) 14.270 2.680 ( 7.370 -7.370 2.515) 10.722 3.099 ( 5.402 -5.402 -3.519) 8.411 3.239 ( 11.256 -11.256 -1.778) 16.018 3.553 ( 13.763 -13.763 0.274) 19.466 3.621 ( 9.970 -9.970 0.587) 14.112 3.875 ( 11.574 -11.574 6.791) 17.721 3.918 ( 6.369 -6.369 8.199) 12.180 4.849 ( 13.862 -13.862 -5.342) 20.319 5.102 ( 12.057 -12.057 3.569) 17.421 5.221 ( 18.672 -18.672 1.750) 26.464 5.360 ( 15.430 -15.430 6.270) 22.705 6.417 ( 3.508 -3.508 -1.626) 5.220 6.519 ( 9.649 -9.649 1.835) 13.769 7.266 ( 4.523 -4.523 -4.801) 7.998 7.355 ( -1.167 1.167 -0.451) 1.710 8.037 ( 3.952 -3.952 -1.068) 5.690 8.080 ( 2.484 -2.484 0.844) 3.612 9.263 ( 15.373 -15.373 -10.179) 24.005 9.863 ( 11.183 -11.183 15.752) 22.321 ======================= Grid point 110 (51/75) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 0.000 12.106 -0.000) 12.106 1.290 ( 0.000 17.813 -0.000) 17.813 2.528 ( 0.000 9.458 -0.000) 9.458 2.557 ( 0.000 4.265 -0.000) 4.265 2.867 ( 0.000 9.027 -0.000) 9.027 3.024 ( 0.000 4.377 -0.000) 4.377 3.054 ( 0.000 11.595 -0.000) 11.595 3.063 ( 0.000 7.881 -0.000) 7.881 3.276 ( 0.000 11.652 -0.000) 11.652 3.940 ( -0.000 -1.777 0.000) 1.777 4.168 ( 0.000 11.054 -0.000) 11.054 4.390 ( 0.000 5.675 -0.000) 5.675 4.563 ( 0.000 12.808 -0.000) 12.808 4.987 ( 0.000 6.317 -0.000) 6.317 5.028 ( 0.000 9.522 -0.000) 9.522 5.354 ( 0.000 12.030 -0.000) 12.030 6.316 ( 0.000 10.911 -0.000) 10.911 6.691 ( 0.000 11.334 -0.000) 11.334 6.911 ( 0.000 0.392 -0.000) 0.392 7.394 ( 0.000 2.293 -0.000) 2.293 7.701 ( -0.000 -3.937 0.000) 3.937 7.994 ( -0.000 -0.271 0.000) 0.271 9.092 ( 0.000 20.736 -0.000) 20.736 10.569 ( -0.000 -10.524 0.000) 10.524 ======================= Grid point 111 (52/75) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 2.854 12.703 -0.000) 13.020 1.635 ( 24.309 4.493 0.000) 24.720 2.586 ( -5.357 0.470 -0.000) 5.378 2.667 ( -15.935 0.895 -0.000) 15.960 2.763 ( -7.711 1.515 -0.000) 7.859 2.768 ( 9.754 0.862 0.000) 9.792 3.360 ( 5.174 1.545 0.000) 5.399 3.454 ( 10.146 8.066 0.000) 12.962 3.672 ( 20.313 1.827 0.000) 20.395 3.891 ( 0.185 -3.261 0.000) 3.266 4.230 ( -5.238 1.443 -0.000) 5.433 4.303 ( -6.628 2.845 -0.000) 7.212 5.079 ( 22.806 2.666 0.000) 22.961 5.086 ( 5.118 2.278 0.000) 5.602 5.414 ( 16.892 5.248 0.000) 17.688 5.558 ( 4.409 3.840 0.000) 5.846 6.500 ( 6.632 1.169 0.000) 6.734 6.911 ( 2.988 -3.697 0.000) 4.754 7.006 ( 5.649 12.687 -0.000) 13.887 7.473 ( 2.884 2.592 0.000) 3.878 7.768 ( 12.941 -2.884 0.000) 13.258 8.051 ( 4.242 0.985 0.000) 4.355 9.471 ( 3.884 12.516 -0.000) 13.105 10.368 ( 0.789 -10.232 0.000) 10.263 ======================= Grid point 112 (53/75) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 4.286 6.318 -0.000) 7.635 2.050 ( 11.042 -2.048 0.000) 11.231 2.345 ( -11.699 -1.037 -0.000) 11.745 2.356 ( -12.215 0.088 -0.000) 12.215 2.849 ( 17.114 -3.530 0.000) 17.475 3.096 ( 17.973 -0.071 0.000) 17.973 3.403 ( 3.703 -6.469 0.000) 7.454 3.646 ( 0.676 -1.946 0.000) 2.060 3.848 ( 4.219 -3.672 0.000) 5.593 3.945 ( 6.247 -5.099 0.000) 8.064 4.152 ( 8.462 -6.387 0.000) 10.602 4.264 ( 4.897 -5.653 0.000) 7.479 5.282 ( 12.417 -1.265 0.000) 12.481 5.456 ( 17.283 -7.067 0.000) 18.672 5.696 ( 9.717 -2.945 0.000) 10.153 5.760 ( 16.325 -5.755 0.000) 17.310 6.648 ( 9.831 -2.490 0.000) 10.142 6.875 ( 5.735 -8.733 0.000) 10.447 7.347 ( 11.636 2.906 0.000) 11.993 7.572 ( 6.369 -3.244 0.000) 7.148 8.024 ( 14.025 -1.183 0.000) 14.075 8.165 ( 4.000 0.997 0.000) 4.122 9.741 ( 8.310 2.866 0.000) 8.790 10.171 ( 1.641 -12.334 0.000) 12.443 ======================= Grid point 113 (54/75) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( 1.149 -2.540 0.000) 2.788 2.055 ( 2.540 -1.149 0.000) 2.788 2.217 ( -4.007 3.379 -0.000) 5.242 2.217 ( -3.379 4.007 -0.000) 5.242 3.179 ( 3.891 -18.375 0.000) 18.782 3.179 ( 18.375 -3.891 0.000) 18.782 3.465 ( 0.717 -9.684 0.000) 9.711 3.465 ( 9.684 -0.717 0.000) 9.711 3.884 ( 3.598 -6.109 0.000) 7.090 3.884 ( 6.109 -3.598 0.000) 7.090 4.239 ( 9.039 -10.798 0.000) 14.081 4.239 ( 10.798 -9.039 0.000) 14.081 5.472 ( 7.549 -11.773 0.000) 13.985 5.472 ( 11.773 -7.549 0.000) 13.985 5.822 ( 9.552 -12.800 0.000) 15.971 5.822 ( 12.800 -9.552 0.000) 15.971 6.786 ( 7.611 -9.808 0.000) 12.415 6.786 ( 9.808 -7.611 0.000) 12.415 7.553 ( 5.981 -9.373 0.000) 11.118 7.553 ( 9.373 -5.981 0.000) 11.118 8.195 ( 1.800 -4.986 0.000) 5.301 8.195 ( 4.986 -1.800 0.000) 5.301 9.952 ( 4.426 -9.917 0.000) 10.860 9.952 ( 9.917 -4.426 0.000) 10.860 ======================= Grid point 130 (55/75) ======================= q-point: (-0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( -0.000 -8.849 -8.820) 12.494 1.150 ( -0.000 -20.295 -9.740) 22.511 1.730 ( -0.000 -19.136 -21.336) 28.660 2.141 ( -0.000 -10.592 1.406) 10.685 2.243 ( -0.000 -19.549 2.561) 19.716 2.532 ( 0.000 -5.022 2.459) 5.592 2.648 ( -0.000 -10.637 3.000) 11.052 2.722 ( -0.000 -7.230 -2.824) 7.762 2.759 ( -0.000 -12.439 -1.760) 12.563 3.104 ( 0.000 -3.660 1.455) 3.938 3.739 ( 0.000 -4.653 12.485) 13.324 4.120 ( 0.000 1.647 15.294) 15.382 4.253 ( -0.000 -3.044 -1.822) 3.548 4.399 ( -0.000 -15.628 -0.008) 15.628 4.638 ( 0.000 -4.484 2.093) 4.948 4.804 ( 0.000 -16.846 6.437) 18.034 6.370 ( 0.000 -0.152 7.453) 7.454 6.497 ( 0.000 7.181 4.964) 8.730 7.291 ( -0.000 21.140 -10.140) 23.446 7.552 ( -0.000 7.358 -7.614) 10.588 7.662 ( 0.000 0.923 4.671) 4.762 8.153 ( -0.000 1.633 -2.861) 3.294 8.256 ( -0.000 -19.427 -2.694) 19.613 9.475 ( 0.000 -36.547 24.354) 43.918 ======================= Grid point 135 (56/75) ======================= q-point: ( 0.69 -0.19 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( 1.574 -1.574 0.534) 2.289 2.083 ( 1.163 -1.163 -0.901) 1.875 2.180 ( -4.762 4.762 1.121) 6.827 2.367 ( 3.564 -3.564 0.151) 5.043 3.122 ( -3.078 3.078 1.144) 4.501 3.146 ( -1.626 1.626 -1.813) 2.928 3.606 ( -5.263 5.263 -0.587) 7.466 3.692 ( -1.041 1.041 0.832) 1.691 4.043 ( -2.629 2.629 0.418) 3.741 4.080 ( -0.863 0.863 -0.586) 1.353 4.598 ( -3.751 3.751 -0.202) 5.308 4.636 ( -1.980 1.980 -0.186) 2.807 5.631 ( -5.859 5.859 1.452) 8.412 5.727 ( -1.122 1.122 -1.479) 2.170 6.112 ( -4.236 4.236 0.842) 6.049 6.206 ( -0.351 0.351 -0.674) 0.837 7.210 ( -7.729 7.729 -4.229) 11.719 7.339 ( -1.707 1.707 6.969) 7.375 7.546 ( -7.914 7.914 -5.422) 12.436 7.698 ( -1.337 1.337 2.609) 3.222 8.283 ( -2.117 2.117 0.324) 3.011 8.323 ( -0.615 0.615 -0.477) 0.992 10.016 ( -7.922 7.922 1.937) 11.370 10.262 ( 4.247 -4.247 -2.190) 6.393 ======================= Grid point 139 (57/75) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -0.000 -6.127 -0.861) 6.187 1.768 ( -0.000 -2.773 -10.207) 10.577 2.516 ( 0.000 -5.516 3.261) 6.407 2.520 ( -0.000 -5.111 -0.862) 5.183 2.850 ( -0.000 -10.574 2.044) 10.769 2.880 ( 0.000 -8.464 3.155) 9.032 3.096 ( -0.000 -6.206 -1.069) 6.298 3.105 ( -0.000 -10.253 -0.237) 10.256 3.300 ( -0.000 -12.303 2.257) 12.509 3.433 ( -0.000 -10.438 -8.940) 13.743 4.107 ( 0.000 -13.702 8.143) 15.939 4.330 ( -0.000 -22.106 4.651) 22.590 4.470 ( -0.000 -4.443 -0.251) 4.450 4.893 ( -0.000 -7.724 -0.217) 7.727 5.130 ( -0.000 -14.274 3.754) 14.759 5.313 ( -0.000 -12.453 2.040) 12.619 6.319 ( -0.000 -2.560 0.104) 2.562 6.596 ( -0.000 -10.635 0.580) 10.651 7.185 ( -0.000 2.057 -5.205) 5.597 7.457 ( -0.000 1.534 -2.082) 2.586 7.558 ( 0.000 -0.385 2.132) 2.166 8.092 ( -0.000 3.124 -1.159) 3.332 9.328 ( -0.000 -18.063 -5.612) 18.915 9.955 ( 0.000 -13.784 10.064) 17.067 ======================= Grid point 140 (58/75) ======================= q-point: (-0.54 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 19.329 -7.296 -3.571) 20.967 1.742 ( 11.803 -9.181 -6.523) 16.314 2.284 ( -1.729 -11.287 -2.428) 11.674 2.390 ( -2.895 -10.050 -2.939) 10.864 2.565 ( 1.638 -7.370 0.807) 7.593 2.574 ( -1.642 -8.252 4.090) 9.355 2.961 ( 6.553 -6.944 2.494) 9.868 3.059 ( 7.448 -17.485 -6.731) 20.162 3.227 ( 16.992 -11.403 -1.487) 20.517 3.373 ( 13.378 -12.393 1.307) 18.283 3.784 ( -1.734 -17.213 4.215) 17.807 3.858 ( 0.213 -9.308 12.882) 15.895 4.558 ( 14.669 -9.210 -3.345) 17.641 4.838 ( 11.320 -12.954 4.902) 17.888 4.917 ( 11.813 -16.450 -1.236) 20.290 5.101 ( 8.828 -16.571 5.187) 19.479 6.325 ( 4.643 -1.681 1.811) 5.260 6.424 ( 1.069 -7.792 0.727) 7.899 7.223 ( -0.403 1.768 -6.237) 6.495 7.406 ( -3.991 1.482 0.411) 4.277 7.810 ( 14.372 4.812 -0.325) 15.160 8.119 ( -2.794 -2.369 -0.684) 3.726 8.991 ( 11.039 -21.747 -9.115) 26.036 9.662 ( 7.743 -19.773 17.138) 27.288 ======================= Grid point 148 (59/75) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 0.000 5.805 -0.000) 5.805 1.607 ( 0.000 13.749 -0.000) 13.749 2.596 ( -0.000 -0.313 0.000) 0.313 2.612 ( 0.000 1.163 -0.000) 1.163 2.991 ( 0.000 3.039 -0.000) 3.039 3.053 ( -0.000 -1.280 0.000) 1.280 3.174 ( 0.000 3.149 -0.000) 3.149 3.253 ( 0.000 6.593 -0.000) 6.593 3.416 ( 0.000 2.565 -0.000) 2.565 3.891 ( -0.000 -3.482 0.000) 3.482 4.299 ( 0.000 1.383 -0.000) 1.383 4.486 ( 0.000 3.549 -0.000) 3.549 4.729 ( 0.000 2.601 -0.000) 2.601 5.067 ( 0.000 1.285 -0.000) 1.285 5.193 ( 0.000 5.840 -0.000) 5.840 5.514 ( 0.000 3.723 -0.000) 3.723 6.426 ( 0.000 1.697 -0.000) 1.697 6.882 ( -0.000 -3.575 0.000) 3.575 6.957 ( 0.000 12.707 -0.000) 12.707 7.446 ( 0.000 2.322 -0.000) 2.322 7.624 ( -0.000 -3.576 0.000) 3.576 8.004 ( 0.000 1.263 -0.000) 1.263 9.432 ( 0.000 12.519 -0.000) 12.519 10.360 ( -0.000 -10.380 0.000) 10.380 ======================= Grid point 149 (60/75) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 23.030 -0.678 0.000) 23.040 1.837 ( 1.290 7.501 -0.000) 7.611 2.557 ( -1.223 -3.324 0.000) 3.541 2.644 ( -17.127 -2.895 -0.000) 17.370 2.739 ( -11.418 -3.571 -0.000) 11.964 2.763 ( 12.707 -1.409 0.000) 12.785 3.322 ( 4.370 -5.213 0.000) 6.802 3.526 ( 12.057 -0.920 0.000) 12.092 3.641 ( 20.089 -4.872 0.000) 20.671 3.795 ( 0.845 -6.536 0.000) 6.590 4.154 ( -4.565 -8.905 0.000) 10.007 4.284 ( -7.976 -5.187 -0.000) 9.515 5.033 ( 23.353 -7.074 0.000) 24.401 5.081 ( 6.544 -2.904 0.000) 7.160 5.420 ( 15.955 -4.773 0.000) 16.654 5.547 ( 5.100 -5.016 0.000) 7.153 6.479 ( 6.691 -3.247 0.000) 7.438 6.792 ( 2.575 -7.955 0.000) 8.362 7.190 ( 4.216 5.933 -0.000) 7.278 7.481 ( 2.453 -2.037 0.000) 3.189 7.729 ( 13.630 -0.670 0.000) 13.646 8.085 ( 3.634 2.194 0.000) 4.245 9.608 ( 4.681 0.693 0.000) 4.732 10.145 ( 0.780 -12.625 0.000) 12.649 ======================= Grid point 150 (61/75) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( 3.870 0.628 0.000) 3.921 1.982 ( 10.049 -4.505 0.000) 11.012 2.327 ( -8.171 -0.545 -0.000) 8.189 2.341 ( -8.332 -1.295 -0.000) 8.432 2.771 ( 18.927 -4.087 0.000) 19.363 3.028 ( 13.932 -10.156 0.000) 17.241 3.241 ( 7.036 -6.270 0.000) 9.424 3.499 ( -1.101 -11.966 0.000) 12.017 3.755 ( 7.356 -6.172 0.000) 9.602 3.797 ( 7.031 -9.317 0.000) 11.672 3.976 ( 12.090 -10.216 0.000) 15.828 4.075 ( 5.868 -12.835 0.000) 14.113 5.199 ( 13.629 -7.227 0.000) 15.426 5.247 ( 16.768 -12.990 0.000) 21.210 5.548 ( 12.658 -11.844 0.000) 17.335 5.554 ( 16.298 -14.198 0.000) 21.615 6.564 ( 10.331 -5.252 0.000) 11.589 6.676 ( 4.696 -10.666 0.000) 11.654 7.358 ( 7.719 -0.948 0.000) 7.777 7.457 ( 4.007 -7.012 0.000) 8.076 8.022 ( 12.197 0.982 0.000) 12.236 8.163 ( 1.599 -1.901 0.000) 2.484 9.699 ( 12.260 -6.428 0.000) 13.843 9.889 ( 3.475 -16.132 0.000) 16.502 ======================= Grid point 168 (62/75) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -0.000 0.000 -10.743) 10.743 0.775 ( -0.000 0.000 -10.743) 10.743 1.598 ( -0.000 0.000 -30.850) 30.850 2.021 ( 0.000 -0.000 1.942) 1.942 2.021 ( 0.000 -0.000 1.942) 1.942 2.482 ( 0.000 -0.000 2.326) 2.326 2.482 ( 0.000 -0.000 2.326) 2.326 2.645 ( -0.000 0.000 -3.042) 3.042 2.645 ( -0.000 0.000 -3.042) 3.042 3.083 ( 0.000 -0.000 2.691) 2.691 3.697 ( 0.000 -0.000 15.074) 15.074 4.185 ( 0.000 -0.000 22.027) 22.027 4.222 ( -0.000 0.000 -1.740) 1.740 4.222 ( -0.000 0.000 -1.740) 1.740 4.592 ( 0.000 -0.000 2.027) 2.027 4.592 ( 0.000 -0.000 2.027) 2.027 6.373 ( 0.000 -0.000 8.614) 8.614 6.572 ( 0.000 -0.000 10.305) 10.305 7.617 ( -0.000 0.000 -9.612) 9.612 7.672 ( 0.000 -0.000 4.852) 4.852 7.672 ( 0.000 -0.000 4.852) 4.852 8.169 ( -0.000 0.000 -2.945) 2.945 8.169 ( -0.000 0.000 -2.945) 2.945 8.836 ( 0.000 -0.000 12.181) 12.181 ======================= Grid point 177 (63/75) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -0.000 -8.678 -1.908) 8.885 1.653 ( -0.000 -9.755 -10.579) 14.390 2.315 ( -0.000 -14.091 -0.894) 14.119 2.385 ( -0.000 -8.978 -2.451) 9.306 2.609 ( 0.000 -11.969 4.165) 12.673 2.642 ( -0.000 -16.122 1.296) 16.174 2.918 ( -0.000 -8.214 -0.285) 8.219 2.944 ( -0.000 -8.443 -1.703) 8.613 2.974 ( -0.000 -17.608 0.055) 17.608 3.225 ( -0.000 -10.089 -3.556) 10.697 3.831 ( -0.000 -19.106 2.306) 19.245 3.870 ( 0.000 -15.004 16.520) 22.316 4.369 ( -0.000 -5.071 -0.754) 5.127 4.732 ( -0.000 -7.684 0.379) 7.694 4.777 ( -0.000 -19.740 0.888) 19.760 5.017 ( -0.000 -16.520 3.864) 16.965 6.277 ( 0.000 -1.694 3.233) 3.650 6.418 ( -0.000 -6.389 1.165) 6.494 7.241 ( -0.000 5.023 -6.289) 8.049 7.529 ( -0.000 6.009 -3.037) 6.733 7.561 ( 0.000 0.549 2.698) 2.754 8.154 ( -0.000 2.921 -1.408) 3.242 8.868 ( -0.000 -26.449 -7.428) 27.472 9.582 ( 0.000 -23.919 16.552) 29.087 ======================= Grid point 178 (64/75) ======================= q-point: (-0.49 -0.26 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 12.741 -12.741 -4.101) 18.479 1.406 ( 18.611 -18.611 -1.862) 26.385 2.101 ( 3.065 -3.065 -11.552) 12.339 2.228 ( 5.850 -5.850 -2.605) 8.673 2.386 ( 7.613 -7.613 -0.257) 10.770 2.498 ( 3.369 -3.369 5.305) 7.130 2.690 ( 12.197 -12.197 -4.403) 17.802 2.870 ( 6.685 -6.685 1.381) 9.554 2.977 ( 12.974 -12.974 -3.037) 18.598 3.142 ( 8.928 -8.928 2.022) 12.787 3.525 ( 6.931 -6.931 8.240) 12.805 3.747 ( 2.581 -2.581 14.835) 15.277 4.399 ( 7.539 -7.539 -2.749) 11.010 4.516 ( 12.920 -12.920 2.194) 18.403 4.715 ( 7.661 -7.661 -0.067) 10.834 4.799 ( 11.162 -11.162 4.394) 16.386 6.274 ( 2.934 -2.934 2.623) 4.909 6.351 ( 0.407 -0.407 4.793) 4.827 7.320 ( -7.387 7.387 -5.422) 11.770 7.455 ( -3.640 3.640 0.922) 5.230 7.917 ( 2.025 -2.025 -3.496) 4.520 8.017 ( -0.269 0.269 0.595) 0.706 8.607 ( 15.817 -15.817 -8.871) 24.064 9.242 ( 19.722 -19.722 19.445) 34.001 ======================= Grid point 186 (65/75) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -0.000 -0.466 0.000) 0.466 1.830 ( 0.000 8.312 -0.000) 8.312 2.547 ( -0.000 -4.280 0.000) 4.280 2.602 ( -0.000 -2.077 0.000) 2.077 2.981 ( -0.000 -4.200 0.000) 4.200 2.981 ( -0.000 -5.773 0.000) 5.773 3.187 ( -0.000 -1.795 0.000) 1.795 3.304 ( -0.000 -1.382 0.000) 1.382 3.380 ( -0.000 -6.079 0.000) 6.079 3.790 ( -0.000 -6.821 0.000) 6.821 4.215 ( -0.000 -9.789 0.000) 9.789 4.518 ( -0.000 -0.500 0.000) 0.500 4.641 ( -0.000 -11.458 0.000) 11.458 5.032 ( -0.000 -4.595 0.000) 4.595 5.224 ( -0.000 -3.056 0.000) 3.056 5.496 ( -0.000 -5.569 0.000) 5.569 6.407 ( -0.000 -3.295 0.000) 3.295 6.768 ( -0.000 -7.667 0.000) 7.667 7.153 ( 0.000 6.892 -0.000) 6.892 7.472 ( 0.000 0.405 -0.000) 0.405 7.564 ( -0.000 -2.360 0.000) 2.360 8.044 ( 0.000 2.666 -0.000) 2.666 9.561 ( -0.000 -0.253 0.000) 0.253 10.138 ( -0.000 -12.643 0.000) 12.643 ======================= Grid point 187 (66/75) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 23.197 -4.654 0.000) 23.659 1.919 ( 0.650 0.295 0.000) 0.713 2.464 ( 1.157 -5.585 0.000) 5.704 2.560 ( -14.905 -5.400 -0.000) 15.853 2.630 ( -9.337 -7.143 -0.000) 11.756 2.707 ( 14.661 -4.584 0.000) 15.361 3.157 ( 2.777 -11.018 0.000) 11.362 3.418 ( 11.768 -9.826 0.000) 15.331 3.487 ( 20.469 -10.197 0.000) 22.869 3.630 ( 2.307 -9.944 0.000) 10.208 3.901 ( -1.312 -15.015 0.000) 15.072 4.088 ( -7.637 -14.281 0.000) 16.195 4.831 ( 22.925 -11.926 0.000) 25.842 4.973 ( 7.992 -7.794 0.000) 11.163 5.234 ( 14.105 -13.418 0.000) 19.467 5.360 ( 6.214 -13.420 0.000) 14.789 6.388 ( 6.771 -5.166 0.000) 8.517 6.609 ( 2.042 -9.960 0.000) 10.167 7.264 ( 2.097 2.230 -0.000) 3.061 7.419 ( -0.729 -3.086 0.000) 3.171 7.743 ( 14.188 2.074 0.000) 14.338 8.127 ( 1.840 1.663 0.000) 2.480 9.491 ( 7.852 -12.100 0.000) 14.425 9.837 ( 1.578 -18.775 0.000) 18.841 ======================= Grid point 189 (67/75) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 6.866 -8.479 0.000) 10.911 1.885 ( 8.479 -6.866 0.000) 10.911 2.333 ( -1.466 1.464 0.000) 2.072 2.333 ( -1.464 1.466 0.000) 2.072 2.687 ( 4.726 -19.029 0.000) 19.608 2.687 ( 19.029 -4.726 0.000) 19.608 3.204 ( 0.860 -15.299 0.000) 15.323 3.204 ( 15.299 -0.860 0.000) 15.323 3.584 ( 12.041 -12.042 0.000) 17.029 3.584 ( 12.042 -12.041 0.000) 17.029 3.798 ( 6.378 -12.575 0.000) 14.100 3.798 ( 12.575 -6.378 0.000) 14.100 4.977 ( 14.106 -14.662 0.000) 20.345 4.977 ( 14.662 -14.106 0.000) 20.345 5.249 ( 15.033 -16.055 0.000) 21.995 5.249 ( 16.055 -15.033 0.000) 21.995 6.467 ( 4.667 -9.163 0.000) 10.284 6.467 ( 9.163 -4.667 0.000) 10.284 7.342 ( 0.477 -3.173 0.000) 3.208 7.342 ( 3.173 -0.477 0.000) 3.208 8.061 ( -2.749 -8.796 0.000) 9.215 8.061 ( 8.796 2.749 0.000) 9.215 9.531 ( 12.240 -15.846 0.000) 20.022 9.531 ( 15.846 -12.240 0.000) 20.022 ======================= Grid point 216 (68/75) ======================= q-point: (-0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -0.000 -7.150 -2.531) 7.585 1.291 ( -0.000 -26.199 -3.431) 26.423 2.107 ( -0.000 -4.046 -11.099) 11.813 2.165 ( -0.000 -11.055 -3.301) 11.537 2.286 ( -0.000 -15.329 -4.993) 16.121 2.437 ( 0.000 -5.156 5.280) 7.380 2.613 ( -0.000 -16.679 -0.938) 16.706 2.787 ( -0.000 -6.481 -2.355) 6.896 2.796 ( -0.000 -6.198 -0.301) 6.206 3.057 ( 0.000 -5.901 2.792) 6.528 3.471 ( 0.000 -11.698 9.134) 14.841 3.728 ( 0.000 -3.259 17.304) 17.608 4.285 ( -0.000 -3.104 -0.886) 3.228 4.412 ( -0.000 -14.852 -0.381) 14.857 4.607 ( -0.000 -4.485 0.591) 4.524 4.704 ( -0.000 -13.099 2.498) 13.335 6.244 ( 0.000 -1.523 3.493) 3.811 6.352 ( 0.000 -0.855 6.534) 6.590 7.410 ( 0.000 11.087 -2.182) 11.300 7.574 ( 0.000 0.618 2.986) 3.049 7.719 ( -0.000 13.317 -6.392) 14.772 8.202 ( -0.000 1.757 -1.511) 2.318 8.355 ( -0.000 -22.017 -6.285) 22.896 9.018 ( 0.000 -31.287 17.302) 35.752 ======================= Grid point 225 (69/75) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( -0.000 -5.522 0.000) 5.522 1.922 ( 0.000 0.313 -0.000) 0.313 2.440 ( -0.000 -6.006 0.000) 6.006 2.534 ( -0.000 -4.492 0.000) 4.492 2.823 ( -0.000 -11.478 0.000) 11.478 2.826 ( -0.000 -9.861 0.000) 9.861 3.108 ( -0.000 -5.904 0.000) 5.904 3.186 ( -0.000 -12.876 0.000) 12.876 3.207 ( -0.000 -8.102 0.000) 8.102 3.618 ( -0.000 -10.304 0.000) 10.304 3.926 ( -0.000 -18.023 0.000) 18.023 4.292 ( -0.000 -22.570 0.000) 22.570 4.470 ( -0.000 -4.020 0.000) 4.020 4.899 ( -0.000 -8.202 0.000) 8.202 5.071 ( -0.000 -12.150 0.000) 12.150 5.298 ( -0.000 -13.795 0.000) 13.795 6.317 ( -0.000 -4.989 0.000) 4.989 6.590 ( -0.000 -9.722 0.000) 9.722 7.248 ( 0.000 3.276 -0.000) 3.276 7.483 ( 0.000 1.556 -0.000) 1.556 7.533 ( -0.000 -0.797 0.000) 0.797 8.105 ( 0.000 3.316 -0.000) 3.316 9.410 ( -0.000 -14.783 0.000) 14.783 9.823 ( -0.000 -19.619 0.000) 19.619 ======================= Grid point 227 (70/75) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 24.795 -6.417 0.000) 25.612 1.811 ( 2.213 -12.813 0.000) 13.003 2.360 ( 1.295 -4.078 0.000) 4.279 2.434 ( -8.647 -6.979 -0.000) 11.112 2.471 ( -0.682 -8.092 0.000) 8.121 2.553 ( 8.750 -10.994 0.000) 14.051 2.935 ( 8.253 -9.056 0.000) 12.253 3.145 ( 8.721 -16.871 0.000) 18.992 3.256 ( 18.831 -12.071 0.000) 22.367 3.391 ( 4.064 -14.448 0.000) 15.009 3.630 ( 4.683 -10.528 0.000) 11.522 3.757 ( -1.900 -16.763 0.000) 16.870 4.605 ( 18.764 -9.847 0.000) 21.191 4.770 ( 6.607 -13.235 0.000) 14.792 4.931 ( 13.643 -14.451 0.000) 19.874 5.044 ( 6.505 -17.040 0.000) 18.240 6.302 ( 6.147 -3.012 0.000) 6.845 6.414 ( 1.467 -9.053 0.000) 9.171 7.309 ( 0.049 3.060 -0.000) 3.061 7.386 ( -4.769 -0.014 -0.000) 4.769 7.818 ( 14.328 5.690 0.000) 15.417 8.127 ( -3.434 -2.595 -0.000) 4.304 9.169 ( 15.397 -18.189 0.000) 23.831 9.393 ( 4.486 -25.336 0.000) 25.730 ======================= Grid point 256 (71/75) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( -0.000 0.000 -2.606) 2.606 0.917 ( -0.000 0.000 -2.606) 2.606 2.040 ( -0.000 0.000 -3.167) 3.167 2.040 ( -0.000 0.000 -3.167) 3.167 2.203 ( -0.000 0.000 -23.771) 23.771 2.387 ( 0.000 -0.000 5.120) 5.120 2.387 ( 0.000 -0.000 5.120) 5.120 2.717 ( -0.000 0.000 -2.646) 2.646 2.717 ( -0.000 0.000 -2.646) 2.646 3.001 ( 0.000 -0.000 7.339) 7.339 3.364 ( 0.000 -0.000 10.616) 10.616 3.702 ( 0.000 -0.000 19.713) 19.713 4.253 ( -0.000 0.000 -0.884) 0.884 4.253 ( -0.000 0.000 -0.884) 0.884 4.562 ( 0.000 -0.000 0.623) 0.623 4.562 ( 0.000 -0.000 0.623) 0.623 6.228 ( 0.000 -0.000 3.953) 3.953 6.348 ( 0.000 -0.000 8.866) 8.866 7.581 ( 0.000 -0.000 3.074) 3.074 7.581 ( 0.000 -0.000 3.074) 3.074 7.867 ( -0.000 0.000 -12.921) 12.921 8.220 ( -0.000 0.000 -1.540) 1.540 8.220 ( -0.000 0.000 -1.540) 1.540 8.527 ( 0.000 -0.000 15.149) 15.149 ======================= Grid point 267 (72/75) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -0.000 -8.274 0.000) 8.274 1.794 ( -0.000 -14.813 0.000) 14.813 2.333 ( -0.000 -3.938 0.000) 3.938 2.435 ( -0.000 -5.116 0.000) 5.116 2.540 ( -0.000 -16.018 0.000) 16.018 2.582 ( -0.000 -14.641 0.000) 14.641 2.900 ( -0.000 -14.129 0.000) 14.129 2.964 ( -0.000 -8.048 0.000) 8.048 2.994 ( -0.000 -12.745 0.000) 12.745 3.372 ( -0.000 -15.020 0.000) 15.020 3.585 ( -0.000 -13.684 0.000) 13.684 3.808 ( -0.000 -23.248 0.000) 23.248 4.376 ( -0.000 -4.875 0.000) 4.875 4.732 ( -0.000 -7.940 0.000) 7.940 4.758 ( -0.000 -18.193 0.000) 18.193 4.980 ( -0.000 -16.877 0.000) 16.877 6.238 ( -0.000 -2.493 0.000) 2.493 6.401 ( -0.000 -8.662 0.000) 8.662 7.314 ( 0.000 4.040 -0.000) 4.040 7.529 ( 0.000 0.324 -0.000) 0.324 7.566 ( 0.000 7.365 -0.000) 7.365 8.169 ( 0.000 3.003 -0.000) 3.003 8.998 ( -0.000 -25.204 0.000) 25.204 9.350 ( -0.000 -27.339 0.000) 27.339 ======================= Grid point 269 (73/75) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 5.519 -26.906 0.000) 27.466 1.380 ( 26.906 -5.519 0.000) 27.466 2.303 ( 3.561 -5.320 0.000) 6.402 2.303 ( 5.320 -3.561 0.000) 6.402 2.357 ( 2.312 -5.314 0.000) 5.795 2.357 ( 5.314 -2.312 0.000) 5.795 2.805 ( 6.764 -12.776 0.000) 14.456 2.805 ( 12.776 -6.764 0.000) 14.456 3.061 ( 7.088 -15.978 0.000) 17.479 3.061 ( 15.978 -7.088 0.000) 17.479 3.497 ( 4.935 -7.086 0.000) 8.635 3.497 ( 7.086 -4.935 0.000) 8.635 4.458 ( 5.276 -14.253 0.000) 15.198 4.458 ( 14.253 -5.276 0.000) 15.198 4.736 ( 6.058 -11.999 0.000) 13.442 4.736 ( 11.999 -6.058 0.000) 13.442 6.268 ( 1.262 -4.685 0.000) 4.852 6.268 ( 4.685 -1.262 0.000) 4.852 7.409 ( -6.282 2.588 0.000) 6.794 7.409 ( -2.588 6.282 0.000) 6.794 7.988 ( -11.507 -11.119 0.000) 16.001 7.988 ( 11.119 11.507 0.000) 16.001 8.865 ( 14.432 -22.103 0.000) 26.398 8.865 ( 22.103 -14.432 0.000) 26.398 ======================= Grid point 308 (74/75) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -0.000 -7.173 0.000) 7.173 1.325 ( -0.000 -28.987 0.000) 28.987 2.237 ( -0.000 -12.658 0.000) 12.658 2.267 ( -0.000 -14.788 0.000) 14.788 2.303 ( 0.000 0.592 -0.000) 0.592 2.345 ( -0.000 -3.478 0.000) 3.478 2.710 ( -0.000 -4.485 0.000) 4.485 2.736 ( -0.000 -10.899 0.000) 10.899 2.814 ( -0.000 -6.177 0.000) 6.177 3.014 ( -0.000 -18.770 0.000) 18.770 3.411 ( -0.000 -4.537 0.000) 4.537 3.469 ( -0.000 -10.253 0.000) 10.253 4.293 ( -0.000 -3.074 0.000) 3.074 4.414 ( -0.000 -14.203 0.000) 14.203 4.603 ( -0.000 -4.557 0.000) 4.557 4.681 ( -0.000 -11.731 0.000) 11.731 6.214 ( -0.000 -0.288 0.000) 0.288 6.263 ( -0.000 -4.892 0.000) 4.892 7.429 ( 0.000 7.532 -0.000) 7.532 7.539 ( 0.000 0.520 -0.000) 0.520 7.797 ( 0.000 16.069 -0.000) 16.069 8.219 ( 0.000 1.788 -0.000) 1.788 8.479 ( -0.000 -24.268 0.000) 24.268 8.768 ( -0.000 -29.760 0.000) 29.760 ======================= Grid point 350 (75/75) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -0.000 0.000 -0.000) 0.000 0.937 ( -0.000 0.000 -0.000) 0.000 2.100 ( -0.000 0.000 -0.000) 0.000 2.100 ( -0.000 0.000 -0.000) 0.000 2.309 ( -0.000 0.000 -0.000) 0.000 2.309 ( -0.000 0.000 -0.000) 0.000 2.675 ( -0.000 0.000 -19.192) 19.192 2.675 ( 0.000 -0.000 19.192) 19.192 2.748 ( -0.000 0.000 -0.000) 0.000 2.748 ( -0.000 0.000 -0.000) 0.000 3.370 ( -0.000 0.000 -9.172) 9.172 3.370 ( 0.000 -0.000 9.172) 9.172 4.262 ( -0.000 0.000 -0.000) 0.000 4.262 ( -0.000 0.000 -0.000) 0.000 4.557 ( -0.000 0.000 -0.000) 0.000 4.557 ( -0.000 0.000 -0.000) 0.000 6.213 ( -0.000 0.000 -2.823) 2.823 6.213 ( 0.000 -0.000 2.823) 2.823 7.545 ( -0.000 0.000 -0.000) 0.000 7.545 ( -0.000 0.000 -0.000) 0.000 8.184 ( -0.000 0.000 -15.255) 15.255 8.184 ( 0.000 -0.000 15.255) 15.255 8.237 ( -0.000 0.000 -0.000) 0.000 8.237 ( -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 10.0 367.859 367.859 229.269 -0.000 0.000 0.000 3/15552 20.0 54.685 54.685 20.275 -0.000 0.000 0.000 3/15552 30.0 19.029 19.029 5.677 -0.000 0.000 0.000 3/15552 40.0 9.994 9.994 2.821 -0.000 0.000 0.000 3/15552 50.0 6.520 6.520 1.822 -0.000 0.000 0.000 3/15552 60.0 4.810 4.810 1.348 -0.000 0.000 0.000 3/15552 70.0 3.825 3.825 1.078 -0.000 0.000 0.000 3/15552 80.0 3.195 3.195 0.907 -0.000 0.000 0.000 3/15552 90.0 2.760 2.760 0.789 -0.000 0.000 0.000 3/15552 100.0 2.441 2.441 0.703 -0.000 0.000 0.000 3/15552 110.0 2.196 2.196 0.636 -0.000 0.000 0.000 3/15552 120.0 2.001 2.001 0.584 -0.000 0.000 0.000 3/15552 130.0 1.842 1.842 0.540 -0.000 0.000 0.000 3/15552 140.0 1.709 1.709 0.504 -0.000 0.000 0.000 3/15552 150.0 1.595 1.595 0.473 -0.000 0.000 0.000 3/15552 160.0 1.497 1.497 0.446 -0.000 0.000 0.000 3/15552 170.0 1.411 1.411 0.422 -0.000 0.000 0.000 3/15552 180.0 1.334 1.334 0.401 -0.000 0.000 0.000 3/15552 190.0 1.266 1.266 0.382 -0.000 0.000 0.000 3/15552 200.0 1.205 1.205 0.364 -0.000 0.000 0.000 3/15552 210.0 1.149 1.149 0.348 -0.000 0.000 0.000 3/15552 220.0 1.099 1.099 0.334 -0.000 0.000 0.000 3/15552 230.0 1.053 1.053 0.321 -0.000 0.000 0.000 3/15552 240.0 1.010 1.010 0.308 -0.000 0.000 0.000 3/15552 250.0 0.971 0.971 0.297 -0.000 0.000 0.000 3/15552 260.0 0.935 0.935 0.287 -0.000 0.000 0.000 3/15552 270.0 0.901 0.901 0.277 -0.000 0.000 0.000 3/15552 280.0 0.870 0.870 0.267 -0.000 0.000 0.000 3/15552 290.0 0.841 0.841 0.259 -0.000 0.000 0.000 3/15552 300.0 0.814 0.814 0.251 -0.000 0.000 0.000 3/15552 310.0 0.788 0.788 0.243 -0.000 0.000 0.000 3/15552 320.0 0.764 0.764 0.236 -0.000 0.000 0.000 3/15552 330.0 0.742 0.742 0.229 -0.000 0.000 0.000 3/15552 340.0 0.721 0.721 0.223 -0.000 0.000 0.000 3/15552 350.0 0.700 0.700 0.217 -0.000 0.000 0.000 3/15552 360.0 0.681 0.681 0.211 -0.000 0.000 0.000 3/15552 370.0 0.663 0.663 0.206 -0.000 0.000 0.000 3/15552 380.0 0.646 0.646 0.201 -0.000 0.000 0.000 3/15552 390.0 0.630 0.630 0.196 -0.000 0.000 0.000 3/15552 400.0 0.615 0.615 0.191 -0.000 0.000 0.000 3/15552 410.0 0.600 0.600 0.187 -0.000 0.000 0.000 3/15552 420.0 0.586 0.586 0.182 -0.000 0.000 0.000 3/15552 430.0 0.573 0.573 0.178 -0.000 0.000 0.000 3/15552 440.0 0.560 0.560 0.174 -0.000 0.000 0.000 3/15552 450.0 0.548 0.548 0.171 -0.000 0.000 0.000 3/15552 460.0 0.536 0.536 0.167 -0.000 0.000 0.000 3/15552 470.0 0.525 0.525 0.164 -0.000 0.000 0.000 3/15552 480.0 0.514 0.514 0.160 -0.000 0.000 0.000 3/15552 490.0 0.503 0.503 0.157 -0.000 0.000 0.000 3/15552 500.0 0.494 0.494 0.154 -0.000 0.000 0.000 3/15552 510.0 0.484 0.484 0.151 -0.000 0.000 0.000 3/15552 520.0 0.475 0.475 0.148 -0.000 0.000 0.000 3/15552 530.0 0.466 0.466 0.146 -0.000 0.000 0.000 3/15552 540.0 0.457 0.457 0.143 -0.000 0.000 0.000 3/15552 550.0 0.449 0.449 0.140 -0.000 0.000 0.000 3/15552 560.0 0.441 0.441 0.138 -0.000 0.000 0.000 3/15552 570.0 0.434 0.434 0.136 -0.000 0.000 0.000 3/15552 580.0 0.426 0.426 0.133 -0.000 0.000 0.000 3/15552 590.0 0.419 0.419 0.131 -0.000 0.000 0.000 3/15552 600.0 0.412 0.412 0.129 -0.000 0.000 0.000 3/15552 610.0 0.406 0.406 0.127 -0.000 0.000 0.000 3/15552 620.0 0.399 0.399 0.125 -0.000 0.000 0.000 3/15552 630.0 0.393 0.393 0.123 -0.000 0.000 0.000 3/15552 640.0 0.387 0.387 0.121 -0.000 0.000 0.000 3/15552 650.0 0.381 0.381 0.119 -0.000 0.000 0.000 3/15552 660.0 0.375 0.375 0.117 -0.000 0.000 0.000 3/15552 670.0 0.370 0.370 0.116 -0.000 0.000 0.000 3/15552 680.0 0.364 0.364 0.114 -0.000 0.000 0.000 3/15552 690.0 0.359 0.359 0.112 -0.000 0.000 0.000 3/15552 700.0 0.354 0.354 0.111 -0.000 0.000 0.000 3/15552 710.0 0.349 0.349 0.109 -0.000 0.000 0.000 3/15552 720.0 0.344 0.344 0.108 -0.000 0.000 0.000 3/15552 730.0 0.339 0.339 0.106 -0.000 0.000 0.000 3/15552 740.0 0.335 0.335 0.105 -0.000 0.000 0.000 3/15552 750.0 0.330 0.330 0.104 -0.000 0.000 0.000 3/15552 760.0 0.326 0.326 0.102 -0.000 0.000 0.000 3/15552 770.0 0.322 0.322 0.101 -0.000 0.000 0.000 3/15552 780.0 0.318 0.318 0.100 -0.000 0.000 0.000 3/15552 790.0 0.314 0.314 0.098 -0.000 0.000 0.000 3/15552 800.0 0.310 0.310 0.097 -0.000 0.000 0.000 3/15552 810.0 0.306 0.306 0.096 -0.000 0.000 0.000 3/15552 820.0 0.302 0.302 0.095 -0.000 0.000 0.000 3/15552 830.0 0.299 0.299 0.094 -0.000 0.000 0.000 3/15552 840.0 0.295 0.295 0.093 -0.000 0.000 0.000 3/15552 850.0 0.292 0.292 0.092 -0.000 0.000 0.000 3/15552 860.0 0.288 0.288 0.090 -0.000 0.000 0.000 3/15552 870.0 0.285 0.285 0.089 -0.000 0.000 0.000 3/15552 880.0 0.282 0.282 0.088 -0.000 0.000 0.000 3/15552 890.0 0.279 0.279 0.087 -0.000 0.000 0.000 3/15552 900.0 0.276 0.276 0.086 -0.000 0.000 0.000 3/15552 910.0 0.273 0.273 0.086 -0.000 0.000 0.000 3/15552 920.0 0.270 0.270 0.085 -0.000 0.000 0.000 3/15552 930.0 0.267 0.267 0.084 -0.000 0.000 0.000 3/15552 940.0 0.264 0.264 0.083 -0.000 0.000 0.000 3/15552 950.0 0.261 0.261 0.082 -0.000 0.000 0.000 3/15552 960.0 0.259 0.259 0.081 -0.000 0.000 0.000 3/15552 970.0 0.256 0.256 0.080 -0.000 0.000 0.000 3/15552 980.0 0.253 0.253 0.079 -0.000 0.000 0.000 3/15552 990.0 0.251 0.251 0.079 -0.000 0.000 0.000 3/15552 1000.0 0.248 0.248 0.078 -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 09:29:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|