----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:45:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 -2.384174110000000 2.384174110000000 5.678360080000000 b 2.384174110000000 -2.384174110000000 5.678360080000000 c 2.384174110000000 2.384174110000000 -5.678360080000000 Atomic positions (fractional): *1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 *3 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 4 La 0.75000000000000 0.25000000000000 0.50000000000000 138.905 *5 O 0.78508169478239 0.78508169478239 0.00000000000000 15.999 6 O 0.96491830521761 0.46491830521761 0.50000000000000 15.999 7 O 0.53508169478239 0.03508169478239 0.50000000000000 15.999 8 O 0.21491830521761 0.21491830521761 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.768348220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.768348220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.356720160000000 Atomic positions (fractional): *1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 2 3 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 2 *5 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 > 3 6 La 0.00000000000000 0.50000000000000 0.25000000000000 138.905 > 4 7 La 0.50000000000000 0.50000000000000 0.50000000000000 138.905 > 3 8 La 0.50000000000000 0.00000000000000 0.75000000000000 138.905 > 4 *9 O 0.50000000000000 0.50000000000000 0.28508169478239 15.999 > 5 10 O 0.00000000000000 0.50000000000000 0.46491830521761 15.999 > 6 11 O 0.00000000000000 0.50000000000000 0.03508169478239 15.999 > 7 12 O 0.00000000000000 0.00000000000000 0.21491830521761 15.999 > 8 13 O 0.00000000000000 0.00000000000000 0.78508169478239 15.999 > 5 14 O 0.50000000000000 0.00000000000000 0.96491830521761 15.999 > 6 15 O 0.50000000000000 0.00000000000000 0.53508169478239 15.999 > 7 16 O 0.50000000000000 0.50000000000000 0.71491830521761 15.999 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.305044660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.305044660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.356720160000000 Atomic positions (fractional): *1 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 1 3 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 1 4 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 6 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 1 7 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 1 8 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 1 9 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 1 10 Na 0.16666666666667 0.00000000000000 0.25000000000000 22.990 > 2 11 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 2 12 Na 0.83333333333333 0.00000000000000 0.25000000000000 22.990 > 2 13 Na 0.16666666666667 0.33333333333333 0.25000000000000 22.990 > 2 14 Na 0.50000000000000 0.33333333333333 0.25000000000000 22.990 > 2 15 Na 0.83333333333333 0.33333333333333 0.25000000000000 22.990 > 2 16 Na 0.16666666666667 0.66666666666667 0.25000000000000 22.990 > 2 17 Na 0.50000000000000 0.66666666666667 0.25000000000000 22.990 > 2 18 Na 0.83333333333333 0.66666666666667 0.25000000000000 22.990 > 2 19 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 20 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 1 21 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 1 22 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 1 23 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 1 24 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 1 25 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 1 26 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 1 27 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 1 28 Na 0.00000000000000 0.16666666666667 0.75000000000000 22.990 > 2 29 Na 0.33333333333333 0.16666666666667 0.75000000000000 22.990 > 2 30 Na 0.66666666666667 0.16666666666667 0.75000000000000 22.990 > 2 31 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 2 32 Na 0.33333333333333 0.50000000000000 0.75000000000000 22.990 > 2 33 Na 0.66666666666667 0.50000000000000 0.75000000000000 22.990 > 2 34 Na 0.00000000000000 0.83333333333333 0.75000000000000 22.990 > 2 35 Na 0.33333333333333 0.83333333333333 0.75000000000000 22.990 > 2 36 Na 0.66666666666667 0.83333333333333 0.75000000000000 22.990 > 2 *37 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 > 3 38 La 0.33333333333333 0.00000000000000 0.00000000000000 138.905 > 3 39 La 0.66666666666667 0.00000000000000 0.00000000000000 138.905 > 3 40 La 0.00000000000000 0.33333333333333 0.00000000000000 138.905 > 3 41 La 0.33333333333333 0.33333333333333 0.00000000000000 138.905 > 3 42 La 0.66666666666667 0.33333333333333 0.00000000000000 138.905 > 3 43 La 0.00000000000000 0.66666666666667 0.00000000000000 138.905 > 3 44 La 0.33333333333333 0.66666666666667 0.00000000000000 138.905 > 3 45 La 0.66666666666667 0.66666666666667 0.00000000000000 138.905 > 3 46 La 0.00000000000000 0.16666666666667 0.25000000000000 138.905 > 4 47 La 0.33333333333333 0.16666666666667 0.25000000000000 138.905 > 4 48 La 0.66666666666667 0.16666666666667 0.25000000000000 138.905 > 4 49 La 0.00000000000000 0.50000000000000 0.25000000000000 138.905 > 4 50 La 0.33333333333333 0.50000000000000 0.25000000000000 138.905 > 4 51 La 0.66666666666667 0.50000000000000 0.25000000000000 138.905 > 4 52 La 0.00000000000000 0.83333333333333 0.25000000000000 138.905 > 4 53 La 0.33333333333333 0.83333333333333 0.25000000000000 138.905 > 4 54 La 0.66666666666667 0.83333333333333 0.25000000000000 138.905 > 4 55 La 0.16666666666667 0.16666666666667 0.50000000000000 138.905 > 3 56 La 0.50000000000000 0.16666666666667 0.50000000000000 138.905 > 3 57 La 0.83333333333333 0.16666666666667 0.50000000000000 138.905 > 3 58 La 0.16666666666667 0.50000000000000 0.50000000000000 138.905 > 3 59 La 0.50000000000000 0.50000000000000 0.50000000000000 138.905 > 3 60 La 0.83333333333333 0.50000000000000 0.50000000000000 138.905 > 3 61 La 0.16666666666667 0.83333333333333 0.50000000000000 138.905 > 3 62 La 0.50000000000000 0.83333333333333 0.50000000000000 138.905 > 3 63 La 0.83333333333333 0.83333333333333 0.50000000000000 138.905 > 3 64 La 0.16666666666667 0.00000000000000 0.75000000000000 138.905 > 4 65 La 0.50000000000000 0.00000000000000 0.75000000000000 138.905 > 4 66 La 0.83333333333333 0.00000000000000 0.75000000000000 138.905 > 4 67 La 0.16666666666667 0.33333333333333 0.75000000000000 138.905 > 4 68 La 0.50000000000000 0.33333333333333 0.75000000000000 138.905 > 4 69 La 0.83333333333333 0.33333333333333 0.75000000000000 138.905 > 4 70 La 0.16666666666667 0.66666666666667 0.75000000000000 138.905 > 4 71 La 0.50000000000000 0.66666666666667 0.75000000000000 138.905 > 4 72 La 0.83333333333333 0.66666666666667 0.75000000000000 138.905 > 4 *73 O 0.16666666666667 0.16666666666667 0.28508169478239 15.999 > 5 74 O 0.50000000000000 0.16666666666667 0.28508169478239 15.999 > 5 75 O 0.83333333333333 0.16666666666667 0.28508169478239 15.999 > 5 76 O 0.16666666666667 0.50000000000000 0.28508169478239 15.999 > 5 77 O 0.50000000000000 0.50000000000000 0.28508169478239 15.999 > 5 78 O 0.83333333333333 0.50000000000000 0.28508169478239 15.999 > 5 79 O 0.16666666666667 0.83333333333333 0.28508169478239 15.999 > 5 80 O 0.50000000000000 0.83333333333333 0.28508169478239 15.999 > 5 81 O 0.83333333333333 0.83333333333333 0.28508169478239 15.999 > 5 82 O 0.00000000000000 0.16666666666667 0.46491830521761 15.999 > 6 83 O 0.33333333333333 0.16666666666667 0.46491830521761 15.999 > 6 84 O 0.66666666666667 0.16666666666667 0.46491830521761 15.999 > 6 85 O 0.00000000000000 0.50000000000000 0.46491830521761 15.999 > 6 86 O 0.33333333333333 0.50000000000000 0.46491830521761 15.999 > 6 87 O 0.66666666666667 0.50000000000000 0.46491830521761 15.999 > 6 88 O 0.00000000000000 0.83333333333333 0.46491830521761 15.999 > 6 89 O 0.33333333333333 0.83333333333333 0.46491830521761 15.999 > 6 90 O 0.66666666666667 0.83333333333333 0.46491830521761 15.999 > 6 91 O 0.00000000000000 0.16666666666667 0.03508169478239 15.999 > 7 92 O 0.33333333333333 0.16666666666667 0.03508169478239 15.999 > 7 93 O 0.66666666666667 0.16666666666667 0.03508169478239 15.999 > 7 94 O 0.00000000000000 0.50000000000000 0.03508169478239 15.999 > 7 95 O 0.33333333333333 0.50000000000000 0.03508169478239 15.999 > 7 96 O 0.66666666666667 0.50000000000000 0.03508169478239 15.999 > 7 97 O 0.00000000000000 0.83333333333333 0.03508169478239 15.999 > 7 98 O 0.33333333333333 0.83333333333333 0.03508169478239 15.999 > 7 99 O 0.66666666666667 0.83333333333333 0.03508169478239 15.999 > 7 100 O 0.00000000000000 0.00000000000000 0.21491830521761 15.999 > 8 101 O 0.33333333333333 0.00000000000000 0.21491830521761 15.999 > 8 102 O 0.66666666666667 0.00000000000000 0.21491830521761 15.999 > 8 103 O 0.00000000000000 0.33333333333333 0.21491830521761 15.999 > 8 104 O 0.33333333333333 0.33333333333333 0.21491830521761 15.999 > 8 105 O 0.66666666666667 0.33333333333333 0.21491830521761 15.999 > 8 106 O 0.00000000000000 0.66666666666667 0.21491830521761 15.999 > 8 107 O 0.33333333333333 0.66666666666667 0.21491830521761 15.999 > 8 108 O 0.66666666666667 0.66666666666667 0.21491830521761 15.999 > 8 109 O 0.00000000000000 0.00000000000000 0.78508169478239 15.999 > 5 110 O 0.33333333333333 0.00000000000000 0.78508169478239 15.999 > 5 111 O 0.66666666666667 0.00000000000000 0.78508169478239 15.999 > 5 112 O 0.00000000000000 0.33333333333333 0.78508169478239 15.999 > 5 113 O 0.33333333333333 0.33333333333333 0.78508169478239 15.999 > 5 114 O 0.66666666666667 0.33333333333333 0.78508169478239 15.999 > 5 115 O 0.00000000000000 0.66666666666667 0.78508169478239 15.999 > 5 116 O 0.33333333333333 0.66666666666667 0.78508169478239 15.999 > 5 117 O 0.66666666666667 0.66666666666667 0.78508169478239 15.999 > 5 118 O 0.16666666666667 0.00000000000000 0.96491830521761 15.999 > 6 119 O 0.50000000000000 0.00000000000000 0.96491830521761 15.999 > 6 120 O 0.83333333333333 0.00000000000000 0.96491830521761 15.999 > 6 121 O 0.16666666666667 0.33333333333333 0.96491830521761 15.999 > 6 122 O 0.50000000000000 0.33333333333333 0.96491830521761 15.999 > 6 123 O 0.83333333333333 0.33333333333333 0.96491830521761 15.999 > 6 124 O 0.16666666666667 0.66666666666667 0.96491830521761 15.999 > 6 125 O 0.50000000000000 0.66666666666667 0.96491830521761 15.999 > 6 126 O 0.83333333333333 0.66666666666667 0.96491830521761 15.999 > 6 127 O 0.16666666666667 0.00000000000000 0.53508169478239 15.999 > 7 128 O 0.50000000000000 0.00000000000000 0.53508169478239 15.999 > 7 129 O 0.83333333333333 0.00000000000000 0.53508169478239 15.999 > 7 130 O 0.16666666666667 0.33333333333333 0.53508169478239 15.999 > 7 131 O 0.50000000000000 0.33333333333333 0.53508169478239 15.999 > 7 132 O 0.83333333333333 0.33333333333333 0.53508169478239 15.999 > 7 133 O 0.16666666666667 0.66666666666667 0.53508169478239 15.999 > 7 134 O 0.50000000000000 0.66666666666667 0.53508169478239 15.999 > 7 135 O 0.83333333333333 0.66666666666667 0.53508169478239 15.999 > 7 136 O 0.16666666666667 0.16666666666667 0.71491830521761 15.999 > 8 137 O 0.50000000000000 0.16666666666667 0.71491830521761 15.999 > 8 138 O 0.83333333333333 0.16666666666667 0.71491830521761 15.999 > 8 139 O 0.16666666666667 0.50000000000000 0.71491830521761 15.999 > 8 140 O 0.50000000000000 0.50000000000000 0.71491830521761 15.999 > 8 141 O 0.83333333333333 0.50000000000000 0.71491830521761 15.999 > 8 142 O 0.16666666666667 0.83333333333333 0.71491830521761 15.999 > 8 143 O 0.50000000000000 0.83333333333333 0.71491830521761 15.999 > 8 144 O 0.83333333333333 0.83333333333333 0.71491830521761 15.999 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8608701 0.0000000 0.0000000 0.0000000 3.8608701 0.0000000 0.0000000 0.0000000 4.0160641 -------------------------- Born effective charges -------------------------- 1 Na 1.0240800 0.0000000 0.0000000 0.0000000 1.0240800 0.0000000 0.0000000 0.0000000 1.0209807 2 Na 1.0240800 0.0000000 0.0000000 0.0000000 1.0240800 0.0000000 0.0000000 0.0000000 1.0209807 3 La 3.9801899 0.0000000 0.0000000 0.0000000 3.9801899 0.0000000 0.0000000 0.0000000 3.9683195 4 La 3.9801899 0.0000000 0.0000000 0.0000000 3.9801899 0.0000000 0.0000000 0.0000000 3.9683195 5 O -3.6558569 0.0000000 0.0000000 0.0000000 -1.3484130 0.0000000 0.0000000 0.0000000 -2.4946501 6 O -3.6558569 0.0000000 0.0000000 0.0000000 -1.3484130 0.0000000 0.0000000 0.0000000 -2.4946501 7 O -1.3484130 0.0000000 0.0000000 0.0000000 -3.6558569 0.0000000 0.0000000 0.0000000 -2.4946501 8 O -1.3484130 0.0000000 0.0000000 0.0000000 -3.6558569 0.0000000 0.0000000 0.0000000 -2.4946501 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.371 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.378 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:45:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:45:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.384174110000000 2.384174110000000 5.678360080000000 b 2.384174110000000 -2.384174110000000 5.678360080000000 c 2.384174110000000 2.384174110000000 -5.678360080000000 Atomic positions (fractional): 1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 3 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 4 La 0.75000000000000 0.25000000000000 0.50000000000000 138.905 5 O 0.78508169478239 0.78508169478239 0.00000000000000 15.999 6 O 0.96491830521761 0.46491830521761 0.50000000000000 15.999 7 O 0.53508169478239 0.03508169478239 0.50000000000000 15.999 8 O 0.21491830521761 0.21491830521761 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.305044660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.305044660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.356720160000000 Atomic positions (fractional): 1 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 1 3 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 1 4 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 6 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 1 7 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 1 8 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 1 9 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 1 10 Na 0.16666666666667 0.00000000000000 0.25000000000000 22.990 > 10 11 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 10 12 Na 0.83333333333333 0.00000000000000 0.25000000000000 22.990 > 10 13 Na 0.16666666666667 0.33333333333333 0.25000000000000 22.990 > 10 14 Na 0.50000000000000 0.33333333333333 0.25000000000000 22.990 > 10 15 Na 0.83333333333333 0.33333333333333 0.25000000000000 22.990 > 10 16 Na 0.16666666666667 0.66666666666667 0.25000000000000 22.990 > 10 17 Na 0.50000000000000 0.66666666666667 0.25000000000000 22.990 > 10 18 Na 0.83333333333333 0.66666666666667 0.25000000000000 22.990 > 10 19 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 20 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 1 21 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 1 22 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 1 23 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 1 24 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 1 25 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 1 26 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 1 27 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 1 28 Na 0.00000000000000 0.16666666666667 0.75000000000000 22.990 > 10 29 Na 0.33333333333333 0.16666666666667 0.75000000000000 22.990 > 10 30 Na 0.66666666666667 0.16666666666667 0.75000000000000 22.990 > 10 31 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 10 32 Na 0.33333333333333 0.50000000000000 0.75000000000000 22.990 > 10 33 Na 0.66666666666667 0.50000000000000 0.75000000000000 22.990 > 10 34 Na 0.00000000000000 0.83333333333333 0.75000000000000 22.990 > 10 35 Na 0.33333333333333 0.83333333333333 0.75000000000000 22.990 > 10 36 Na 0.66666666666667 0.83333333333333 0.75000000000000 22.990 > 10 37 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 > 37 38 La 0.33333333333333 0.00000000000000 0.00000000000000 138.905 > 37 39 La 0.66666666666667 0.00000000000000 0.00000000000000 138.905 > 37 40 La 0.00000000000000 0.33333333333333 0.00000000000000 138.905 > 37 41 La 0.33333333333333 0.33333333333333 0.00000000000000 138.905 > 37 42 La 0.66666666666667 0.33333333333333 0.00000000000000 138.905 > 37 43 La 0.00000000000000 0.66666666666667 0.00000000000000 138.905 > 37 44 La 0.33333333333333 0.66666666666667 0.00000000000000 138.905 > 37 45 La 0.66666666666667 0.66666666666667 0.00000000000000 138.905 > 37 46 La 0.00000000000000 0.16666666666667 0.25000000000000 138.905 > 46 47 La 0.33333333333333 0.16666666666667 0.25000000000000 138.905 > 46 48 La 0.66666666666667 0.16666666666667 0.25000000000000 138.905 > 46 49 La 0.00000000000000 0.50000000000000 0.25000000000000 138.905 > 46 50 La 0.33333333333333 0.50000000000000 0.25000000000000 138.905 > 46 51 La 0.66666666666667 0.50000000000000 0.25000000000000 138.905 > 46 52 La 0.00000000000000 0.83333333333333 0.25000000000000 138.905 > 46 53 La 0.33333333333333 0.83333333333333 0.25000000000000 138.905 > 46 54 La 0.66666666666667 0.83333333333333 0.25000000000000 138.905 > 46 55 La 0.16666666666667 0.16666666666667 0.50000000000000 138.905 > 37 56 La 0.50000000000000 0.16666666666667 0.50000000000000 138.905 > 37 57 La 0.83333333333333 0.16666666666667 0.50000000000000 138.905 > 37 58 La 0.16666666666667 0.50000000000000 0.50000000000000 138.905 > 37 59 La 0.50000000000000 0.50000000000000 0.50000000000000 138.905 > 37 60 La 0.83333333333333 0.50000000000000 0.50000000000000 138.905 > 37 61 La 0.16666666666667 0.83333333333333 0.50000000000000 138.905 > 37 62 La 0.50000000000000 0.83333333333333 0.50000000000000 138.905 > 37 63 La 0.83333333333333 0.83333333333333 0.50000000000000 138.905 > 37 64 La 0.16666666666667 0.00000000000000 0.75000000000000 138.905 > 46 65 La 0.50000000000000 0.00000000000000 0.75000000000000 138.905 > 46 66 La 0.83333333333333 0.00000000000000 0.75000000000000 138.905 > 46 67 La 0.16666666666667 0.33333333333333 0.75000000000000 138.905 > 46 68 La 0.50000000000000 0.33333333333333 0.75000000000000 138.905 > 46 69 La 0.83333333333333 0.33333333333333 0.75000000000000 138.905 > 46 70 La 0.16666666666667 0.66666666666667 0.75000000000000 138.905 > 46 71 La 0.50000000000000 0.66666666666667 0.75000000000000 138.905 > 46 72 La 0.83333333333333 0.66666666666667 0.75000000000000 138.905 > 46 73 O 0.16666666666667 0.16666666666667 0.28508169478239 15.999 > 73 74 O 0.50000000000000 0.16666666666667 0.28508169478239 15.999 > 73 75 O 0.83333333333333 0.16666666666667 0.28508169478239 15.999 > 73 76 O 0.16666666666667 0.50000000000000 0.28508169478239 15.999 > 73 77 O 0.50000000000000 0.50000000000000 0.28508169478239 15.999 > 73 78 O 0.83333333333333 0.50000000000000 0.28508169478239 15.999 > 73 79 O 0.16666666666667 0.83333333333333 0.28508169478239 15.999 > 73 80 O 0.50000000000000 0.83333333333333 0.28508169478239 15.999 > 73 81 O 0.83333333333333 0.83333333333333 0.28508169478239 15.999 > 73 82 O 0.00000000000000 0.16666666666667 0.46491830521761 15.999 > 82 83 O 0.33333333333333 0.16666666666667 0.46491830521761 15.999 > 82 84 O 0.66666666666667 0.16666666666667 0.46491830521761 15.999 > 82 85 O 0.00000000000000 0.50000000000000 0.46491830521761 15.999 > 82 86 O 0.33333333333333 0.50000000000000 0.46491830521761 15.999 > 82 87 O 0.66666666666667 0.50000000000000 0.46491830521761 15.999 > 82 88 O 0.00000000000000 0.83333333333333 0.46491830521761 15.999 > 82 89 O 0.33333333333333 0.83333333333333 0.46491830521761 15.999 > 82 90 O 0.66666666666667 0.83333333333333 0.46491830521761 15.999 > 82 91 O 0.00000000000000 0.16666666666667 0.03508169478239 15.999 > 91 92 O 0.33333333333333 0.16666666666667 0.03508169478239 15.999 > 91 93 O 0.66666666666667 0.16666666666667 0.03508169478239 15.999 > 91 94 O 0.00000000000000 0.50000000000000 0.03508169478239 15.999 > 91 95 O 0.33333333333333 0.50000000000000 0.03508169478239 15.999 > 91 96 O 0.66666666666667 0.50000000000000 0.03508169478239 15.999 > 91 97 O 0.00000000000000 0.83333333333333 0.03508169478239 15.999 > 91 98 O 0.33333333333333 0.83333333333333 0.03508169478239 15.999 > 91 99 O 0.66666666666667 0.83333333333333 0.03508169478239 15.999 > 91 100 O 0.00000000000000 0.00000000000000 0.21491830521761 15.999 > 100 101 O 0.33333333333333 0.00000000000000 0.21491830521761 15.999 > 100 102 O 0.66666666666667 0.00000000000000 0.21491830521761 15.999 > 100 103 O 0.00000000000000 0.33333333333333 0.21491830521761 15.999 > 100 104 O 0.33333333333333 0.33333333333333 0.21491830521761 15.999 > 100 105 O 0.66666666666667 0.33333333333333 0.21491830521761 15.999 > 100 106 O 0.00000000000000 0.66666666666667 0.21491830521761 15.999 > 100 107 O 0.33333333333333 0.66666666666667 0.21491830521761 15.999 > 100 108 O 0.66666666666667 0.66666666666667 0.21491830521761 15.999 > 100 109 O 0.00000000000000 0.00000000000000 0.78508169478239 15.999 > 73 110 O 0.33333333333333 0.00000000000000 0.78508169478239 15.999 > 73 111 O 0.66666666666667 0.00000000000000 0.78508169478239 15.999 > 73 112 O 0.00000000000000 0.33333333333333 0.78508169478239 15.999 > 73 113 O 0.33333333333333 0.33333333333333 0.78508169478239 15.999 > 73 114 O 0.66666666666667 0.33333333333333 0.78508169478239 15.999 > 73 115 O 0.00000000000000 0.66666666666667 0.78508169478239 15.999 > 73 116 O 0.33333333333333 0.66666666666667 0.78508169478239 15.999 > 73 117 O 0.66666666666667 0.66666666666667 0.78508169478239 15.999 > 73 118 O 0.16666666666667 0.00000000000000 0.96491830521761 15.999 > 82 119 O 0.50000000000000 0.00000000000000 0.96491830521761 15.999 > 82 120 O 0.83333333333333 0.00000000000000 0.96491830521761 15.999 > 82 121 O 0.16666666666667 0.33333333333333 0.96491830521761 15.999 > 82 122 O 0.50000000000000 0.33333333333333 0.96491830521761 15.999 > 82 123 O 0.83333333333333 0.33333333333333 0.96491830521761 15.999 > 82 124 O 0.16666666666667 0.66666666666667 0.96491830521761 15.999 > 82 125 O 0.50000000000000 0.66666666666667 0.96491830521761 15.999 > 82 126 O 0.83333333333333 0.66666666666667 0.96491830521761 15.999 > 82 127 O 0.16666666666667 0.00000000000000 0.53508169478239 15.999 > 91 128 O 0.50000000000000 0.00000000000000 0.53508169478239 15.999 > 91 129 O 0.83333333333333 0.00000000000000 0.53508169478239 15.999 > 91 130 O 0.16666666666667 0.33333333333333 0.53508169478239 15.999 > 91 131 O 0.50000000000000 0.33333333333333 0.53508169478239 15.999 > 91 132 O 0.83333333333333 0.33333333333333 0.53508169478239 15.999 > 91 133 O 0.16666666666667 0.66666666666667 0.53508169478239 15.999 > 91 134 O 0.50000000000000 0.66666666666667 0.53508169478239 15.999 > 91 135 O 0.83333333333333 0.66666666666667 0.53508169478239 15.999 > 91 136 O 0.16666666666667 0.16666666666667 0.71491830521761 15.999 > 100 137 O 0.50000000000000 0.16666666666667 0.71491830521761 15.999 > 100 138 O 0.83333333333333 0.16666666666667 0.71491830521761 15.999 > 100 139 O 0.16666666666667 0.50000000000000 0.71491830521761 15.999 > 100 140 O 0.50000000000000 0.50000000000000 0.71491830521761 15.999 > 100 141 O 0.83333333333333 0.50000000000000 0.71491830521761 15.999 > 100 142 O 0.16666666666667 0.83333333333333 0.71491830521761 15.999 > 100 143 O 0.50000000000000 0.83333333333333 0.71491830521761 15.999 > 100 144 O 0.83333333333333 0.83333333333333 0.71491830521761 15.999 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8608701 0.0000000 0.0000000 0.0000000 3.8608701 0.0000000 0.0000000 0.0000000 4.0160641 -------------------------- Born effective charges -------------------------- 1 Na 1.0240800 0.0000000 0.0000000 0.0000000 1.0240800 0.0000000 0.0000000 0.0000000 1.0209807 2 Na 1.0240800 0.0000000 0.0000000 0.0000000 1.0240800 0.0000000 0.0000000 0.0000000 1.0209807 3 La 3.9801899 0.0000000 0.0000000 0.0000000 3.9801899 0.0000000 0.0000000 0.0000000 3.9683195 4 La 3.9801899 0.0000000 0.0000000 0.0000000 3.9801899 0.0000000 0.0000000 0.0000000 3.9683195 5 O -3.6558569 0.0000000 0.0000000 0.0000000 -1.3484130 0.0000000 0.0000000 0.0000000 -2.4946501 6 O -3.6558569 0.0000000 0.0000000 0.0000000 -1.3484130 0.0000000 0.0000000 0.0000000 -2.4946501 7 O -1.3484130 0.0000000 0.0000000 0.0000000 -3.6558569 0.0000000 0.0000000 0.0000000 -2.4946501 8 O -1.3484130 0.0000000 0.0000000 0.0000000 -3.6558569 0.0000000 0.0000000 0.0000000 -2.4946501 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:45:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:45:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.384174110000000 2.384174110000000 5.678360080000000 b 2.384174110000000 -2.384174110000000 5.678360080000000 c 2.384174110000000 2.384174110000000 -5.678360080000000 Atomic positions (fractional): 1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 3 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 4 La 0.75000000000000 0.25000000000000 0.50000000000000 138.905 5 O 0.78508169478239 0.78508169478239 0.00000000000000 15.999 6 O 0.96491830521761 0.46491830521761 0.50000000000000 15.999 7 O 0.53508169478239 0.03508169478239 0.50000000000000 15.999 8 O 0.21491830521761 0.21491830521761 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.305044660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.305044660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.356720160000000 Atomic positions (fractional): 1 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 1 3 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 1 4 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 6 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 1 7 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 1 8 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 1 9 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 1 10 Na 0.16666666666667 0.00000000000000 0.25000000000000 22.990 > 10 11 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 10 12 Na 0.83333333333333 0.00000000000000 0.25000000000000 22.990 > 10 13 Na 0.16666666666667 0.33333333333333 0.25000000000000 22.990 > 10 14 Na 0.50000000000000 0.33333333333333 0.25000000000000 22.990 > 10 15 Na 0.83333333333333 0.33333333333333 0.25000000000000 22.990 > 10 16 Na 0.16666666666667 0.66666666666667 0.25000000000000 22.990 > 10 17 Na 0.50000000000000 0.66666666666667 0.25000000000000 22.990 > 10 18 Na 0.83333333333333 0.66666666666667 0.25000000000000 22.990 > 10 19 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 20 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 1 21 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 1 22 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 1 23 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 1 24 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 1 25 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 1 26 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 1 27 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 1 28 Na 0.00000000000000 0.16666666666667 0.75000000000000 22.990 > 10 29 Na 0.33333333333333 0.16666666666667 0.75000000000000 22.990 > 10 30 Na 0.66666666666667 0.16666666666667 0.75000000000000 22.990 > 10 31 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 10 32 Na 0.33333333333333 0.50000000000000 0.75000000000000 22.990 > 10 33 Na 0.66666666666667 0.50000000000000 0.75000000000000 22.990 > 10 34 Na 0.00000000000000 0.83333333333333 0.75000000000000 22.990 > 10 35 Na 0.33333333333333 0.83333333333333 0.75000000000000 22.990 > 10 36 Na 0.66666666666667 0.83333333333333 0.75000000000000 22.990 > 10 37 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 > 37 38 La 0.33333333333333 0.00000000000000 0.00000000000000 138.905 > 37 39 La 0.66666666666667 0.00000000000000 0.00000000000000 138.905 > 37 40 La 0.00000000000000 0.33333333333333 0.00000000000000 138.905 > 37 41 La 0.33333333333333 0.33333333333333 0.00000000000000 138.905 > 37 42 La 0.66666666666667 0.33333333333333 0.00000000000000 138.905 > 37 43 La 0.00000000000000 0.66666666666667 0.00000000000000 138.905 > 37 44 La 0.33333333333333 0.66666666666667 0.00000000000000 138.905 > 37 45 La 0.66666666666667 0.66666666666667 0.00000000000000 138.905 > 37 46 La 0.00000000000000 0.16666666666667 0.25000000000000 138.905 > 46 47 La 0.33333333333333 0.16666666666667 0.25000000000000 138.905 > 46 48 La 0.66666666666667 0.16666666666667 0.25000000000000 138.905 > 46 49 La 0.00000000000000 0.50000000000000 0.25000000000000 138.905 > 46 50 La 0.33333333333333 0.50000000000000 0.25000000000000 138.905 > 46 51 La 0.66666666666667 0.50000000000000 0.25000000000000 138.905 > 46 52 La 0.00000000000000 0.83333333333333 0.25000000000000 138.905 > 46 53 La 0.33333333333333 0.83333333333333 0.25000000000000 138.905 > 46 54 La 0.66666666666667 0.83333333333333 0.25000000000000 138.905 > 46 55 La 0.16666666666667 0.16666666666667 0.50000000000000 138.905 > 37 56 La 0.50000000000000 0.16666666666667 0.50000000000000 138.905 > 37 57 La 0.83333333333333 0.16666666666667 0.50000000000000 138.905 > 37 58 La 0.16666666666667 0.50000000000000 0.50000000000000 138.905 > 37 59 La 0.50000000000000 0.50000000000000 0.50000000000000 138.905 > 37 60 La 0.83333333333333 0.50000000000000 0.50000000000000 138.905 > 37 61 La 0.16666666666667 0.83333333333333 0.50000000000000 138.905 > 37 62 La 0.50000000000000 0.83333333333333 0.50000000000000 138.905 > 37 63 La 0.83333333333333 0.83333333333333 0.50000000000000 138.905 > 37 64 La 0.16666666666667 0.00000000000000 0.75000000000000 138.905 > 46 65 La 0.50000000000000 0.00000000000000 0.75000000000000 138.905 > 46 66 La 0.83333333333333 0.00000000000000 0.75000000000000 138.905 > 46 67 La 0.16666666666667 0.33333333333333 0.75000000000000 138.905 > 46 68 La 0.50000000000000 0.33333333333333 0.75000000000000 138.905 > 46 69 La 0.83333333333333 0.33333333333333 0.75000000000000 138.905 > 46 70 La 0.16666666666667 0.66666666666667 0.75000000000000 138.905 > 46 71 La 0.50000000000000 0.66666666666667 0.75000000000000 138.905 > 46 72 La 0.83333333333333 0.66666666666667 0.75000000000000 138.905 > 46 73 O 0.16666666666667 0.16666666666667 0.28508169478239 15.999 > 73 74 O 0.50000000000000 0.16666666666667 0.28508169478239 15.999 > 73 75 O 0.83333333333333 0.16666666666667 0.28508169478239 15.999 > 73 76 O 0.16666666666667 0.50000000000000 0.28508169478239 15.999 > 73 77 O 0.50000000000000 0.50000000000000 0.28508169478239 15.999 > 73 78 O 0.83333333333333 0.50000000000000 0.28508169478239 15.999 > 73 79 O 0.16666666666667 0.83333333333333 0.28508169478239 15.999 > 73 80 O 0.50000000000000 0.83333333333333 0.28508169478239 15.999 > 73 81 O 0.83333333333333 0.83333333333333 0.28508169478239 15.999 > 73 82 O 0.00000000000000 0.16666666666667 0.46491830521761 15.999 > 82 83 O 0.33333333333333 0.16666666666667 0.46491830521761 15.999 > 82 84 O 0.66666666666667 0.16666666666667 0.46491830521761 15.999 > 82 85 O 0.00000000000000 0.50000000000000 0.46491830521761 15.999 > 82 86 O 0.33333333333333 0.50000000000000 0.46491830521761 15.999 > 82 87 O 0.66666666666667 0.50000000000000 0.46491830521761 15.999 > 82 88 O 0.00000000000000 0.83333333333333 0.46491830521761 15.999 > 82 89 O 0.33333333333333 0.83333333333333 0.46491830521761 15.999 > 82 90 O 0.66666666666667 0.83333333333333 0.46491830521761 15.999 > 82 91 O 0.00000000000000 0.16666666666667 0.03508169478239 15.999 > 91 92 O 0.33333333333333 0.16666666666667 0.03508169478239 15.999 > 91 93 O 0.66666666666667 0.16666666666667 0.03508169478239 15.999 > 91 94 O 0.00000000000000 0.50000000000000 0.03508169478239 15.999 > 91 95 O 0.33333333333333 0.50000000000000 0.03508169478239 15.999 > 91 96 O 0.66666666666667 0.50000000000000 0.03508169478239 15.999 > 91 97 O 0.00000000000000 0.83333333333333 0.03508169478239 15.999 > 91 98 O 0.33333333333333 0.83333333333333 0.03508169478239 15.999 > 91 99 O 0.66666666666667 0.83333333333333 0.03508169478239 15.999 > 91 100 O 0.00000000000000 0.00000000000000 0.21491830521761 15.999 > 100 101 O 0.33333333333333 0.00000000000000 0.21491830521761 15.999 > 100 102 O 0.66666666666667 0.00000000000000 0.21491830521761 15.999 > 100 103 O 0.00000000000000 0.33333333333333 0.21491830521761 15.999 > 100 104 O 0.33333333333333 0.33333333333333 0.21491830521761 15.999 > 100 105 O 0.66666666666667 0.33333333333333 0.21491830521761 15.999 > 100 106 O 0.00000000000000 0.66666666666667 0.21491830521761 15.999 > 100 107 O 0.33333333333333 0.66666666666667 0.21491830521761 15.999 > 100 108 O 0.66666666666667 0.66666666666667 0.21491830521761 15.999 > 100 109 O 0.00000000000000 0.00000000000000 0.78508169478239 15.999 > 73 110 O 0.33333333333333 0.00000000000000 0.78508169478239 15.999 > 73 111 O 0.66666666666667 0.00000000000000 0.78508169478239 15.999 > 73 112 O 0.00000000000000 0.33333333333333 0.78508169478239 15.999 > 73 113 O 0.33333333333333 0.33333333333333 0.78508169478239 15.999 > 73 114 O 0.66666666666667 0.33333333333333 0.78508169478239 15.999 > 73 115 O 0.00000000000000 0.66666666666667 0.78508169478239 15.999 > 73 116 O 0.33333333333333 0.66666666666667 0.78508169478239 15.999 > 73 117 O 0.66666666666667 0.66666666666667 0.78508169478239 15.999 > 73 118 O 0.16666666666667 0.00000000000000 0.96491830521761 15.999 > 82 119 O 0.50000000000000 0.00000000000000 0.96491830521761 15.999 > 82 120 O 0.83333333333333 0.00000000000000 0.96491830521761 15.999 > 82 121 O 0.16666666666667 0.33333333333333 0.96491830521761 15.999 > 82 122 O 0.50000000000000 0.33333333333333 0.96491830521761 15.999 > 82 123 O 0.83333333333333 0.33333333333333 0.96491830521761 15.999 > 82 124 O 0.16666666666667 0.66666666666667 0.96491830521761 15.999 > 82 125 O 0.50000000000000 0.66666666666667 0.96491830521761 15.999 > 82 126 O 0.83333333333333 0.66666666666667 0.96491830521761 15.999 > 82 127 O 0.16666666666667 0.00000000000000 0.53508169478239 15.999 > 91 128 O 0.50000000000000 0.00000000000000 0.53508169478239 15.999 > 91 129 O 0.83333333333333 0.00000000000000 0.53508169478239 15.999 > 91 130 O 0.16666666666667 0.33333333333333 0.53508169478239 15.999 > 91 131 O 0.50000000000000 0.33333333333333 0.53508169478239 15.999 > 91 132 O 0.83333333333333 0.33333333333333 0.53508169478239 15.999 > 91 133 O 0.16666666666667 0.66666666666667 0.53508169478239 15.999 > 91 134 O 0.50000000000000 0.66666666666667 0.53508169478239 15.999 > 91 135 O 0.83333333333333 0.66666666666667 0.53508169478239 15.999 > 91 136 O 0.16666666666667 0.16666666666667 0.71491830521761 15.999 > 100 137 O 0.50000000000000 0.16666666666667 0.71491830521761 15.999 > 100 138 O 0.83333333333333 0.16666666666667 0.71491830521761 15.999 > 100 139 O 0.16666666666667 0.50000000000000 0.71491830521761 15.999 > 100 140 O 0.50000000000000 0.50000000000000 0.71491830521761 15.999 > 100 141 O 0.83333333333333 0.50000000000000 0.71491830521761 15.999 > 100 142 O 0.16666666666667 0.83333333333333 0.71491830521761 15.999 > 100 143 O 0.50000000000000 0.83333333333333 0.71491830521761 15.999 > 100 144 O 0.83333333333333 0.83333333333333 0.71491830521761 15.999 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8608701 0.0000000 0.0000000 0.0000000 3.8608701 0.0000000 0.0000000 0.0000000 4.0160641 -------------------------- Born effective charges -------------------------- 1 Na 1.0240800 0.0000000 0.0000000 0.0000000 1.0240800 0.0000000 0.0000000 0.0000000 1.0209807 2 Na 1.0240800 0.0000000 0.0000000 0.0000000 1.0240800 0.0000000 0.0000000 0.0000000 1.0209807 3 La 3.9801899 0.0000000 0.0000000 0.0000000 3.9801899 0.0000000 0.0000000 0.0000000 3.9683195 4 La 3.9801899 0.0000000 0.0000000 0.0000000 3.9801899 0.0000000 0.0000000 0.0000000 3.9683195 5 O -3.6558569 0.0000000 0.0000000 0.0000000 -1.3484130 0.0000000 0.0000000 0.0000000 -2.4946501 6 O -3.6558569 0.0000000 0.0000000 0.0000000 -1.3484130 0.0000000 0.0000000 0.0000000 -2.4946501 7 O -1.3484130 0.0000000 0.0000000 0.0000000 -3.6558569 0.0000000 0.0000000 0.0000000 -2.4946501 8 O -1.3484130 0.0000000 0.0000000 0.0000000 -3.6558569 0.0000000 0.0000000 0.0000000 -2.4946501 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 10 40 ] Grid generation matrix: [ 0 10 10 ] [ 10 0 10 ] [ 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: 0.82, Number of G-points: 309, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/93) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 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 2.353 ( -0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 3.319 ( 0.000 0.000 0.000) 0.000 3.319 ( 0.000 0.000 -0.000) 0.000 5.681 ( -0.000 0.000 0.000) 0.000 5.783 ( 0.000 0.000 0.000) 0.000 5.783 ( 0.000 -0.000 0.000) 0.000 6.318 ( 0.000 0.000 0.000) 0.000 6.318 ( 0.000 -0.000 0.000) 0.000 7.254 ( 0.000 0.000 0.000) 0.000 7.385 ( 0.000 0.000 -0.000) 0.000 7.385 ( 0.000 -0.000 0.000) 0.000 7.702 ( 0.000 0.000 0.000) 0.000 7.702 ( 0.000 0.000 0.000) 0.000 9.186 ( 0.000 -0.000 -0.000) 0.000 9.186 ( 0.000 0.000 0.000) 0.000 9.718 ( 0.000 -0.000 0.000) 0.000 10.090 ( 0.000 0.000 0.000) 0.000 10.090 ( 0.000 0.000 0.000) 0.000 10.244 ( 0.000 -0.000 0.000) 0.000 11.461 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/93) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( -0.000 0.000 -0.000) 0.000 2.344 ( -0.000 0.000 -0.000) 0.000 2.604 ( -0.000 0.000 0.000) 0.000 3.323 ( 0.000 0.000 -0.000) 0.000 3.904 ( -0.000 0.000 0.000) 0.000 4.075 ( -0.000 0.000 0.000) 0.000 4.864 ( -0.000 0.000 0.000) 0.000 5.617 ( -0.000 0.000 0.000) 0.000 5.759 ( -0.000 0.000 0.000) 0.000 6.282 ( -0.000 0.000 0.000) 0.000 6.439 ( -0.000 0.000 -0.000) 0.000 6.632 ( -0.000 0.000 0.000) 0.000 7.155 ( -0.000 0.000 0.000) 0.000 7.356 ( -0.000 0.000 0.000) 0.000 7.695 ( -0.000 0.000 0.000) 0.000 7.939 ( -0.000 -0.000 0.000) 0.000 7.960 ( -0.000 0.000 0.000) 0.000 8.897 ( -0.000 0.000 0.000) 0.000 8.917 ( -0.000 0.000 0.000) 0.000 9.509 ( -0.000 0.000 0.000) 0.000 9.987 ( -0.000 0.000 0.000) 0.000 10.472 ( -0.000 0.000 -0.000) 0.000 15.181 ( -0.000 0.000 0.000) 0.000 15.656 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 3 (3/93) ======================= q-point: (-0.50 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 8.688 -10.180 3.857) 13.928 2.260 ( -4.912 -0.788 -8.790) 10.100 2.732 ( 13.224 -5.328 -5.048) 15.125 3.204 ( -5.499 -4.150 -7.420) 10.125 3.897 ( 4.084 -7.147 6.262) 10.343 4.025 ( 2.291 -5.162 4.519) 7.233 4.588 ( -5.927 -12.600 -3.923) 14.467 5.380 ( -8.978 -2.616 1.123) 9.418 5.911 ( 13.310 -5.450 0.590) 14.395 6.347 ( 6.063 -6.875 0.898) 9.210 6.523 ( 3.471 -2.752 -2.857) 5.271 6.770 ( 7.873 3.586 3.145) 9.205 7.052 ( -2.518 1.281 4.763) 5.538 7.128 ( -14.046 2.410 2.237) 14.425 7.706 ( -7.442 -0.917 -4.521) 8.756 7.858 ( -4.774 6.345 7.681) 11.048 8.185 ( 17.360 -6.207 -0.493) 18.443 8.871 ( -0.281 -3.061 -8.428) 8.971 9.162 ( 20.556 0.585 0.193) 20.566 9.594 ( 1.604 7.721 3.575) 8.658 10.138 ( 10.271 1.847 0.151) 10.437 10.423 ( 0.842 -6.111 0.472) 6.186 15.001 ( 8.232 -22.958 -7.512) 25.520 15.708 ( 6.362 -2.803 8.986) 11.361 ======================= Grid point 4 (4/93) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 14.672 14.672 0.000) 20.749 0.831 ( 20.079 20.079 0.000) 28.396 1.751 ( 39.931 39.931 0.000) 56.471 2.260 ( -3.227 -3.227 0.000) 4.564 2.695 ( 4.035 4.035 0.000) 5.707 3.492 ( 7.016 7.016 0.000) 9.923 3.682 ( 15.095 15.095 0.000) 21.348 5.541 ( -5.301 -5.301 0.000) 7.497 5.843 ( 2.525 2.525 0.000) 3.571 5.967 ( 7.249 7.249 0.000) 10.252 6.285 ( -4.217 -4.217 0.000) 5.963 6.522 ( 8.507 8.507 0.000) 12.031 7.269 ( -1.018 -1.018 0.000) 1.439 7.359 ( 0.530 0.530 0.000) 0.749 7.480 ( 5.729 5.729 0.000) 8.102 7.643 ( -3.143 -3.143 0.000) 4.445 8.524 ( 1.665 1.665 0.000) 2.354 9.188 ( 0.755 0.755 0.000) 1.068 9.369 ( -22.183 -22.183 0.000) 31.371 9.858 ( 6.494 6.494 0.000) 9.183 10.155 ( -4.294 -4.294 0.000) 6.072 10.188 ( 4.353 4.353 0.000) 6.156 12.384 ( 31.905 31.905 0.000) 45.121 16.264 ( -3.784 -3.784 0.000) 5.352 ======================= Grid point 5 (5/93) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 153 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 11.255 11.255 0.000) 15.917 1.665 ( 18.819 18.819 0.000) 26.614 2.169 ( -0.198 -0.198 0.000) 0.280 2.944 ( 7.506 7.506 0.000) 10.616 3.251 ( 29.948 29.948 0.000) 42.352 3.816 ( 7.867 7.867 0.000) 11.126 4.306 ( 11.114 11.114 0.000) 15.718 5.302 ( -5.900 -5.900 0.000) 8.344 5.953 ( 2.287 2.287 0.000) 3.235 6.088 ( -3.695 -3.695 0.000) 5.226 6.275 ( 7.866 7.866 0.000) 11.124 6.951 ( 10.917 10.917 0.000) 15.439 7.091 ( -6.305 -6.305 0.000) 8.917 7.389 ( -9.473 -9.473 0.000) 13.396 7.515 ( 6.003 6.003 0.000) 8.490 7.962 ( 16.975 16.975 0.000) 24.006 8.577 ( 0.447 0.447 0.000) 0.633 8.596 ( -13.654 -13.654 0.000) 19.310 9.309 ( 4.634 4.634 0.000) 6.553 9.907 ( -6.134 -6.134 0.000) 8.674 10.210 ( 9.172 9.172 0.000) 12.971 10.405 ( 5.292 5.292 0.000) 7.483 13.761 ( 32.319 32.319 0.000) 45.705 16.159 ( 0.002 0.002 0.000) 0.003 ======================= Grid point 6 (6/93) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 11.843 -11.663 9.414) 19.103 2.133 ( 3.776 -8.881 -20.048) 22.250 2.831 ( 4.295 -3.167 -18.963) 19.700 3.031 ( 1.181 -5.577 4.008) 6.968 3.781 ( 7.538 -12.337 8.952) 17.005 3.986 ( 2.130 -3.484 10.930) 11.668 4.305 ( 7.707 -14.169 -11.596) 19.865 5.312 ( -1.526 4.367 1.648) 4.911 5.935 ( 6.713 -11.489 0.286) 13.310 6.306 ( 12.132 -13.988 7.201) 19.867 6.373 ( -5.004 -0.767 -8.276) 9.702 6.967 ( 4.374 0.729 4.342) 6.207 7.079 ( -1.967 7.239 1.008) 7.569 7.140 ( -3.909 5.016 1.335) 6.498 7.468 ( -6.011 -1.537 -0.176) 6.207 7.903 ( -2.390 2.909 9.453) 10.175 8.337 ( 12.592 -8.910 -1.380) 15.487 8.799 ( -0.078 -2.579 -6.180) 6.697 9.552 ( 14.135 -2.558 -4.643) 15.096 9.905 ( 9.686 7.668 0.749) 12.376 10.234 ( -0.886 -11.097 3.193) 11.581 10.378 ( 8.013 -0.503 2.566) 8.428 14.702 ( 20.561 -30.463 -9.167) 37.878 15.765 ( 11.801 -10.305 14.125) 21.095 ======================= Grid point 8 (7/93) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 7.533 7.533 0.000) 10.653 2.058 ( 0.819 0.819 0.000) 1.158 2.548 ( 16.478 16.478 0.000) 23.304 3.276 ( 7.562 7.562 0.000) 10.695 4.085 ( 8.471 8.471 0.000) 11.980 4.137 ( 7.509 7.509 0.000) 10.620 4.460 ( -2.965 -2.965 0.000) 4.193 5.062 ( -5.147 -5.147 0.000) 7.280 6.008 ( -0.268 -0.268 0.000) 0.379 6.163 ( 8.911 8.911 0.000) 12.602 6.699 ( 11.485 11.485 0.000) 16.242 6.824 ( -4.757 -4.757 0.000) 6.727 6.839 ( -15.738 -15.738 0.000) 22.257 7.346 ( 6.473 6.473 0.000) 9.154 7.829 ( 8.488 8.488 0.000) 12.003 8.227 ( -4.456 -4.456 0.000) 6.302 8.541 ( -2.250 -2.250 0.000) 3.182 8.781 ( 20.543 20.543 0.000) 29.053 9.251 ( -8.604 -8.604 0.000) 12.167 9.983 ( 10.115 10.115 0.000) 14.304 10.521 ( 4.629 4.629 0.000) 6.546 10.585 ( 2.999 2.999 0.000) 4.241 15.017 ( 26.859 26.859 0.000) 37.984 16.295 ( 5.798 5.798 0.000) 8.200 ======================= Grid point 9 (8/93) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 153 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( 4.383 4.383 0.000) 6.199 2.048 ( -0.969 -0.969 0.000) 1.371 3.161 ( 11.668 11.668 0.000) 16.502 3.511 ( 2.942 2.942 0.000) 4.161 4.129 ( -2.666 -2.666 0.000) 3.770 4.230 ( -5.991 -5.991 0.000) 8.472 4.464 ( 8.269 8.269 0.000) 11.694 4.907 ( -2.195 -2.195 0.000) 3.104 5.867 ( -5.704 -5.704 0.000) 8.066 6.156 ( -15.207 -15.207 0.000) 21.505 6.704 ( 13.675 13.675 0.000) 19.340 6.850 ( 6.163 6.163 0.000) 8.716 7.094 ( 5.939 5.939 0.000) 8.399 7.449 ( -1.922 -1.922 0.000) 2.719 8.157 ( 0.354 0.354 0.000) 0.500 8.187 ( 8.237 8.237 0.000) 11.649 8.398 ( -4.221 -4.221 0.000) 5.969 8.848 ( -9.152 -9.152 0.000) 12.943 9.599 ( 17.742 17.742 0.000) 25.091 10.409 ( 8.132 8.132 0.000) 11.501 10.548 ( -3.557 -3.557 0.000) 5.030 10.655 ( 0.465 0.465 0.000) 0.658 15.964 ( 17.769 17.769 0.000) 25.129 16.524 ( 3.444 3.444 0.000) 4.870 ======================= Grid point 13 (9/93) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( -2.364 -2.364 0.000) 3.344 1.979 ( 2.364 2.364 0.000) 3.344 3.491 ( -4.054 -4.054 0.000) 5.733 3.491 ( 4.054 4.054 0.000) 5.733 4.070 ( -1.014 -1.014 0.000) 1.435 4.070 ( 1.014 1.014 0.000) 1.435 4.785 ( -5.491 -5.491 0.000) 7.765 4.785 ( 5.491 5.491 0.000) 7.765 5.740 ( -2.629 -2.629 0.000) 3.717 5.740 ( 2.629 2.629 0.000) 3.717 7.122 ( -5.012 -5.012 0.000) 7.089 7.122 ( 5.012 5.012 0.000) 7.089 7.204 ( -8.743 -8.743 0.000) 12.364 7.204 ( 8.743 8.743 0.000) 12.364 8.231 ( -3.169 -3.169 0.000) 4.482 8.231 ( 3.169 3.169 0.000) 4.482 8.510 ( -7.374 -7.374 0.000) 10.429 8.510 ( 7.374 7.374 0.000) 10.429 10.225 ( -11.660 -11.660 0.000) 16.489 10.225 ( 11.660 11.660 0.000) 16.489 10.622 ( -2.391 -2.391 0.000) 3.382 10.622 ( 2.391 2.391 0.000) 3.382 16.476 ( -6.474 -6.474 0.000) 9.155 16.476 ( 6.474 6.474 0.000) 9.155 ======================= Grid point 23 (10/93) ======================= q-point: (-0.23 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -0.000 -21.048 5.080) 21.653 1.454 ( 0.000 -26.158 -11.167) 28.442 2.247 ( 0.000 -24.512 -25.937) 35.687 2.452 ( 0.000 7.643 -12.765) 14.878 3.036 ( 0.000 -24.137 -5.606) 24.779 3.572 ( -0.000 -11.450 4.551) 12.321 3.906 ( -0.000 -22.882 5.421) 23.515 5.405 ( -0.000 3.935 4.940) 6.316 5.767 ( -0.000 -4.104 10.246) 11.037 6.106 ( 0.000 -12.723 1.818) 12.853 6.343 ( 0.000 3.587 -8.390) 9.125 6.618 ( 0.000 -6.118 0.015) 6.118 7.315 ( 0.000 4.866 -1.424) 5.070 7.341 ( -0.000 0.561 0.474) 0.734 7.508 ( 0.000 -6.149 0.023) 6.149 7.806 ( 0.000 -3.734 -1.333) 3.965 8.480 ( 0.000 6.905 -8.738) 11.137 8.905 ( -0.000 17.409 19.481) 26.126 9.087 ( -0.000 2.697 2.706) 3.821 9.881 ( -0.000 -3.195 4.760) 5.732 10.076 ( 0.000 2.011 -2.059) 2.878 10.174 ( 0.000 1.422 -5.708) 5.882 13.124 ( 0.000 -44.687 -11.279) 46.089 15.803 ( -0.000 -9.420 29.406) 30.878 ======================= Grid point 24 (11/93) ======================= q-point: ( 0.28 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 0.000 18.217 -12.615) 22.159 1.969 ( -0.000 22.292 7.589) 23.548 2.347 ( -0.000 -3.113 7.835) 8.431 2.591 ( -0.000 11.959 26.152) 28.757 3.655 ( -0.000 29.272 3.648) 29.498 3.797 ( 0.000 9.172 -4.195) 10.085 4.369 ( 0.000 20.134 -7.925) 21.637 5.362 ( -0.000 0.465 0.903) 1.015 5.840 ( 0.000 2.343 -9.761) 10.038 6.264 ( -0.000 -3.464 8.367) 9.056 6.324 ( -0.000 7.537 1.855) 7.762 6.717 ( 0.000 2.655 -1.973) 3.308 7.187 ( 0.000 -6.283 -0.474) 6.301 7.411 ( 0.000 6.115 -7.859) 9.958 7.664 ( -0.000 8.376 -0.017) 8.376 7.888 ( -0.000 3.743 1.185) 3.926 8.252 ( 0.000 -15.186 1.546) 15.264 8.715 ( 0.000 -1.153 -6.672) 6.771 9.021 ( 0.000 -3.527 -1.920) 4.016 9.796 ( 0.000 -9.528 1.934) 9.722 10.030 ( -0.000 -2.183 1.401) 2.594 10.268 ( -0.000 8.747 -0.102) 8.747 14.032 ( -0.000 40.015 8.152) 40.836 15.885 ( 0.000 0.300 -14.826) 14.829 ======================= Grid point 25 (12/93) ======================= q-point: ( 0.28 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 1.304 7.656 -4.961) 9.216 2.209 ( -0.414 9.024 -5.197) 10.422 2.481 ( 1.864 9.439 16.428) 19.038 2.944 ( 12.108 7.412 12.435) 18.872 3.991 ( 5.110 2.962 -3.171) 6.704 4.115 ( 1.241 8.654 -0.721) 8.772 4.618 ( -9.186 11.587 -6.276) 16.063 5.333 ( -8.049 1.078 4.879) 9.474 5.943 ( 8.124 1.811 -2.294) 8.634 6.299 ( 5.001 5.713 4.854) 9.012 6.461 ( 3.551 5.150 1.455) 6.423 6.835 ( 10.181 -3.805 -2.345) 11.119 7.047 ( -4.195 -5.845 1.733) 7.400 7.322 ( -12.712 -1.209 -10.498) 16.531 7.620 ( -11.064 0.087 3.548) 11.620 8.067 ( 3.519 -6.966 -9.501) 12.295 8.200 ( 18.004 4.878 -1.216) 18.693 8.730 ( -2.228 8.203 3.507) 9.195 9.164 ( 17.976 -0.722 0.091) 17.991 9.561 ( -0.883 -10.009 5.197) 11.312 10.140 ( 11.853 -1.940 -0.142) 12.012 10.465 ( 2.374 5.981 -2.558) 6.925 14.843 ( 9.631 25.803 5.828) 28.152 15.901 ( 5.019 -2.962 -7.327) 9.362 ======================= Grid point 26 (13/93) ======================= q-point: (-0.23 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 14.881 -14.881 -6.283) 21.963 0.937 ( 12.156 -12.156 -21.172) 27.273 1.974 ( 31.634 -31.634 -21.253) 49.529 2.618 ( -6.810 6.810 -18.038) 20.448 2.747 ( 3.173 -3.173 -4.022) 6.026 3.454 ( 7.233 -7.233 3.463) 10.800 3.622 ( 14.290 -14.290 5.288) 20.889 5.467 ( -3.148 3.148 6.615) 7.973 5.757 ( 3.143 -3.143 8.339) 9.449 5.880 ( 7.450 -7.450 7.443) 12.900 6.352 ( -3.302 3.302 -6.986) 8.403 6.579 ( 6.727 -6.727 -4.360) 10.465 7.322 ( -3.096 3.096 -1.333) 4.576 7.451 ( -3.453 3.453 -8.206) 9.549 7.466 ( 4.394 -4.394 1.097) 6.310 7.673 ( -1.834 1.834 -2.366) 3.511 8.622 ( -2.400 2.400 -6.844) 7.639 9.061 ( -13.685 13.685 18.359) 26.675 9.221 ( -4.376 4.376 2.869) 6.821 9.828 ( 5.360 -5.360 4.732) 8.936 10.168 ( 3.999 -3.999 0.964) 5.737 10.199 ( -1.938 1.938 -2.811) 3.926 12.571 ( 27.576 -27.576 -15.360) 41.915 15.601 ( 17.043 -17.043 41.867) 48.309 ======================= Grid point 28 (14/93) ======================= q-point: ( 0.28 -0.03 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 1.766 -2.118 4.115) 4.954 2.378 ( -0.276 4.538 4.407) 6.332 2.775 ( 7.317 9.236 1.282) 11.853 3.293 ( 9.216 2.011 -2.412) 9.736 4.021 ( 3.042 -8.862 1.207) 9.447 4.108 ( -2.122 -5.198 0.820) 5.674 4.606 ( -5.710 7.282 -4.550) 10.312 5.102 ( -9.090 -0.831 3.049) 9.623 6.345 ( 15.183 6.175 1.066) 16.425 6.436 ( -8.816 5.548 4.234) 11.244 6.652 ( 5.925 -5.825 3.072) 8.858 6.786 ( -14.079 -6.642 1.408) 15.631 6.889 ( 5.078 -0.497 -4.307) 6.678 7.011 ( 8.761 -1.777 0.586) 8.959 7.605 ( 0.692 -0.582 -4.020) 4.120 7.959 ( 2.703 -3.783 -12.979) 13.787 8.483 ( 6.023 -2.907 8.612) 10.904 9.007 ( 1.386 3.046 -5.514) 6.450 9.333 ( 5.574 5.478 7.858) 11.083 9.776 ( 26.498 0.732 0.335) 26.511 10.352 ( 10.708 -1.692 -0.027) 10.841 10.548 ( 0.443 -2.130 -2.057) 2.994 15.467 ( 16.123 6.818 2.397) 17.669 15.970 ( 12.063 -7.934 -2.521) 14.657 ======================= Grid point 29 (15/93) ======================= q-point: (-0.72 -0.03 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 4.722 -5.293 4.773) 8.549 2.412 ( -2.783 2.982 15.436) 15.966 3.048 ( 8.175 -1.424 -12.324) 14.857 3.390 ( 1.671 -1.122 -14.120) 14.263 3.901 ( 6.446 -9.734 11.275) 16.231 3.941 ( 0.733 -6.133 4.911) 7.891 4.669 ( 0.020 2.030 -8.302) 8.546 5.033 ( -3.985 5.860 4.309) 8.294 6.119 ( -13.618 -0.709 -2.050) 13.789 6.339 ( -12.621 4.184 7.794) 15.412 6.727 ( 12.424 -7.202 -3.753) 14.843 6.825 ( 10.036 -2.666 1.503) 10.493 7.061 ( 8.514 0.425 3.219) 9.112 7.159 ( 4.205 -1.644 4.551) 6.411 7.548 ( 3.102 -5.998 -13.975) 15.521 8.023 ( 8.258 -4.277 -7.587) 12.002 8.497 ( 1.086 -1.216 10.327) 10.455 8.826 ( -5.983 -3.171 4.416) 8.084 9.830 ( 13.983 9.459 -4.525) 17.478 10.220 ( 14.679 -4.042 -0.555) 15.236 10.388 ( -2.761 -8.454 -0.948) 8.944 10.487 ( 5.952 -2.570 2.589) 6.980 15.762 ( 19.259 -13.670 -4.745) 24.090 16.068 ( 14.807 -10.699 5.644) 19.120 ======================= Grid point 30 (16/93) ======================= q-point: (-0.23 -0.03 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 15.983 5.182 4.150) 17.307 1.898 ( 20.304 -0.643 -4.053) 20.715 2.367 ( 1.689 -1.686 -16.328) 16.502 2.783 ( 7.454 15.814 -11.290) 20.811 3.711 ( 26.564 5.794 -3.807) 27.454 3.874 ( 10.267 6.509 1.943) 12.311 4.338 ( 14.925 -2.175 8.907) 17.516 5.334 ( -1.556 -2.460 -2.060) 3.566 5.898 ( 3.297 3.913 6.687) 8.420 6.230 ( 0.486 -0.865 -5.637) 5.724 6.316 ( 8.120 -0.436 -1.908) 8.353 6.846 ( 2.991 10.458 2.194) 11.097 7.167 ( -4.789 -6.372 -1.131) 8.050 7.317 ( -0.923 0.669 8.252) 8.330 7.615 ( 1.363 -12.667 -1.376) 12.814 7.971 ( 11.915 15.293 -1.567) 19.450 8.321 ( -12.989 -0.913 9.844) 16.323 8.633 ( 1.398 -3.096 -2.502) 4.219 9.179 ( -0.754 13.370 -0.027) 13.391 9.793 ( -11.091 0.075 -3.446) 11.614 10.187 ( -2.125 12.060 0.205) 12.247 10.288 ( 9.952 1.916 2.099) 10.350 14.161 ( 38.036 12.243 -7.326) 40.624 15.921 ( 0.979 3.692 13.370) 13.905 ======================= Grid point 31 (17/93) ======================= q-point: (-0.23 -0.03 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 5.555 1.973 -9.621) 11.284 2.273 ( 5.752 2.703 4.151) 7.591 2.522 ( 13.644 5.827 -11.213) 18.596 3.208 ( 5.712 10.677 -0.021) 12.109 4.098 ( 3.969 4.356 2.995) 6.610 4.170 ( -1.025 3.631 0.545) 3.812 4.431 ( 8.146 -7.093 3.036) 11.220 5.164 ( -4.449 -7.215 -3.906) 9.332 6.144 ( 10.390 9.364 -1.084) 14.029 6.288 ( 6.899 -4.545 -6.348) 10.419 6.642 ( 8.039 12.358 0.412) 14.748 6.872 ( -5.041 -9.268 1.191) 10.618 7.011 ( -8.764 -16.168 -0.700) 18.404 7.104 ( -3.682 12.473 2.877) 13.319 7.589 ( 2.019 6.492 5.541) 8.771 8.044 ( -5.090 -2.876 14.264) 15.416 8.532 ( -0.259 9.835 -5.604) 11.323 8.783 ( 14.179 9.005 0.799) 16.816 9.374 ( -5.667 -1.384 -8.790) 10.549 9.761 ( -0.103 20.986 -1.547) 21.043 10.396 ( -2.189 11.023 1.294) 11.312 10.517 ( 4.962 2.144 3.498) 6.439 15.138 ( 23.445 18.056 -4.363) 29.912 16.069 ( -1.494 10.772 5.744) 12.299 ======================= Grid point 34 (18/93) ======================= q-point: (-0.23 -0.03 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( -1.846 4.392 -9.950) 11.032 2.339 ( 3.803 -2.880 -14.431) 15.199 2.971 ( 8.035 10.158 10.180) 16.474 3.408 ( 0.245 1.721 9.884) 10.036 4.070 ( -6.313 0.906 -1.068) 6.466 4.093 ( -7.596 1.537 -4.850) 9.143 4.563 ( 8.195 1.371 2.269) 8.613 4.965 ( -0.510 -4.373 -1.460) 4.638 6.116 ( 2.471 -16.376 -0.827) 16.582 6.330 ( -5.432 -18.598 -1.969) 19.475 6.728 ( 8.954 14.067 -3.643) 17.068 6.824 ( -0.435 7.938 -5.195) 9.497 7.073 ( 3.164 8.726 -0.247) 9.285 7.214 ( -6.455 8.182 1.000) 10.469 7.686 ( -6.168 6.310 14.732) 17.172 8.039 ( 1.991 3.657 12.033) 12.733 8.556 ( -3.539 2.356 -14.081) 14.708 8.932 ( -6.232 -6.253 -2.789) 9.258 9.585 ( 12.872 15.777 -0.467) 20.367 10.249 ( 1.402 17.393 0.129) 17.450 10.510 ( -3.001 -1.163 2.491) 4.070 10.546 ( -2.975 4.481 -0.326) 5.388 15.849 ( 5.703 19.368 -1.092) 20.220 16.256 ( -6.842 13.763 1.096) 15.409 ======================= Grid point 35 (19/93) ======================= q-point: ( 0.78 -0.03 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( -4.947 4.947 -9.499) 11.797 2.346 ( 3.524 -3.524 -17.666) 18.356 3.182 ( -3.772 3.772 15.017) 15.936 3.387 ( 1.106 -1.106 14.752) 14.835 3.998 ( -4.299 4.299 -4.518) 7.574 4.032 ( -5.611 5.611 -9.297) 12.223 4.684 ( -0.912 0.912 6.609) 6.734 4.946 ( 4.519 -4.519 -3.403) 7.240 5.889 ( 6.843 -6.843 1.305) 9.765 6.068 ( 10.803 -10.803 -5.903) 16.378 6.962 ( -8.086 8.086 3.662) 12.008 7.006 ( -6.394 6.394 -2.504) 9.383 7.180 ( -1.793 1.793 -5.622) 6.167 7.217 ( -2.243 2.243 -4.506) 5.511 7.677 ( -8.089 8.089 17.543) 20.944 8.127 ( -0.076 0.076 15.139) 15.139 8.547 ( -4.655 4.655 -17.550) 18.744 8.745 ( 1.015 -1.015 -7.502) 7.638 10.049 ( -3.039 3.039 8.922) 9.903 10.289 ( -0.424 0.424 -3.909) 3.955 10.471 ( -5.947 5.947 2.132) 8.677 10.577 ( -2.861 2.861 -2.219) 4.615 16.130 ( -13.866 13.866 4.058) 20.025 16.324 ( -8.988 8.988 -4.574) 13.509 ======================= Grid point 40 (20/93) ======================= q-point: ( 0.28 -0.03 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -17.418 10.588 2.268) 20.510 1.415 ( -24.536 1.663 9.916) 26.517 2.358 ( -1.556 -1.765 18.110) 18.262 2.634 ( -7.350 22.954 11.556) 26.729 3.066 ( -29.574 4.700 7.176) 30.793 3.646 ( -10.744 5.973 -3.170) 12.695 3.985 ( -18.335 7.376 -7.196) 21.032 5.392 ( 3.608 -1.211 -2.360) 4.478 5.818 ( -3.575 3.485 -8.245) 9.639 6.098 ( -11.076 0.925 -4.649) 12.048 6.281 ( 3.183 -4.225 8.142) 9.710 6.731 ( -7.120 8.846 0.355) 11.361 7.248 ( 3.535 -5.306 1.432) 6.535 7.376 ( 3.662 4.122 -0.012) 5.514 7.563 ( -3.680 -3.427 -1.924) 5.384 7.739 ( -8.319 3.207 4.087) 9.808 8.563 ( 5.445 4.129 4.020) 7.929 8.713 ( 13.088 -13.883 -15.454) 24.553 9.194 ( 0.630 7.984 0.282) 8.014 9.939 ( -1.187 5.498 -4.114) 6.969 10.136 ( -0.153 -2.434 3.713) 4.442 10.215 ( -0.057 8.979 -0.106) 8.980 13.315 ( -40.493 18.018 9.913) 45.416 15.848 ( -6.715 3.947 -25.249) 26.423 ======================= Grid point 43 (21/93) ======================= q-point: (-0.45 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 0.000 -10.222 1.493) 10.330 2.402 ( 0.000 4.714 -4.694) 6.653 2.490 ( 0.000 -10.568 -5.902) 12.105 3.277 ( 0.000 -4.378 -10.091) 11.000 3.845 ( -0.000 -5.645 4.002) 6.920 3.995 ( -0.000 -8.288 5.263) 9.818 4.669 ( 0.000 -17.218 -2.086) 17.344 5.517 ( 0.000 -8.265 -0.714) 8.296 5.722 ( -0.000 -3.184 5.366) 6.239 6.328 ( 0.000 3.916 -4.200) 5.742 6.410 ( -0.000 -3.683 3.836) 5.318 6.686 ( -0.000 3.952 1.060) 4.091 7.084 ( -0.000 -2.817 1.506) 3.194 7.350 ( -0.000 -1.627 5.858) 6.080 7.833 ( 0.000 -7.280 0.282) 7.285 7.839 ( -0.000 12.183 0.952) 12.220 7.974 ( 0.000 -1.024 -1.387) 1.724 8.879 ( 0.000 -3.651 -8.182) 8.960 8.919 ( -0.000 1.891 1.507) 2.418 9.586 ( -0.000 6.420 5.172) 8.244 10.011 ( 0.000 2.134 -0.968) 2.344 10.412 ( 0.000 -5.148 -0.262) 5.154 14.915 ( 0.000 -23.514 -8.038) 24.850 15.643 ( -0.000 -2.746 9.431) 9.823 ======================= Grid point 44 (22/93) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 0.000 28.136 -0.000) 28.136 0.681 ( 0.000 31.846 -0.000) 31.846 1.123 ( 0.000 49.404 -0.000) 49.404 2.304 ( -0.000 -3.555 0.000) 3.555 2.663 ( 0.000 5.931 -0.000) 5.931 3.408 ( 0.000 8.083 -0.000) 8.083 3.516 ( 0.000 17.327 -0.000) 17.327 5.604 ( -0.000 -6.241 0.000) 6.241 5.823 ( 0.000 3.647 -0.000) 3.647 5.878 ( 0.000 8.461 -0.000) 8.461 6.291 ( -0.000 -2.635 0.000) 2.635 6.477 ( 0.000 7.919 -0.000) 7.919 7.275 ( 0.000 2.139 -0.000) 2.139 7.365 ( -0.000 -1.918 0.000) 1.918 7.415 ( 0.000 2.891 -0.000) 2.891 7.726 ( 0.000 2.245 -0.000) 2.245 8.454 ( -0.000 -2.554 0.000) 2.554 9.169 ( -0.000 -1.629 0.000) 1.629 9.694 ( -0.000 -27.438 0.000) 27.438 9.786 ( 0.000 6.224 -0.000) 6.224 10.079 ( -0.000 -0.957 0.000) 0.957 10.189 ( -0.000 -4.976 0.000) 4.976 12.017 ( 0.000 42.494 -0.000) 42.494 16.315 ( -0.000 -4.295 0.000) 4.295 ======================= Grid point 45 (23/93) ======================= q-point: ( 0.05 -0.05 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -6.155 25.360 -0.000) 26.096 1.318 ( 12.868 24.932 -0.000) 28.057 2.208 ( -2.737 -1.245 -0.000) 3.006 2.425 ( 33.910 17.718 0.000) 38.260 2.975 ( 2.177 27.436 -0.000) 27.522 3.683 ( 4.949 10.677 -0.000) 11.768 4.070 ( 9.321 19.964 -0.000) 22.033 5.413 ( -4.234 -6.382 0.000) 7.658 5.928 ( 0.515 5.407 -0.000) 5.431 6.141 ( 4.645 8.563 -0.000) 9.742 6.172 ( -3.471 -5.803 0.000) 6.762 6.734 ( 8.190 9.567 -0.000) 12.594 7.231 ( -6.777 -2.555 -0.000) 7.242 7.381 ( 5.646 1.352 0.000) 5.805 7.612 ( -11.711 -0.606 -0.000) 11.727 7.665 ( 11.365 11.962 -0.000) 16.500 8.499 ( 7.039 -3.565 0.000) 7.890 8.936 ( -17.066 -17.427 0.000) 24.392 9.190 ( 5.786 -0.369 0.000) 5.797 9.951 ( 2.366 -6.360 0.000) 6.786 10.096 ( 0.985 7.245 -0.000) 7.312 10.222 ( 11.400 -0.499 0.000) 11.411 13.200 ( 19.451 42.737 -0.000) 46.955 16.175 ( -1.481 -4.510 0.000) 4.747 ======================= Grid point 46 (24/93) ======================= q-point: (-0.45 -0.05 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 9.236 -12.395 1.170) 15.501 2.123 ( -2.598 -12.889 -14.614) 19.658 2.667 ( 10.366 0.394 -6.678) 12.337 3.077 ( -4.630 -7.560 -13.105) 15.822 3.659 ( 3.365 -16.060 8.454) 18.459 3.857 ( 9.809 -11.143 2.598) 15.071 4.219 ( 0.133 -20.667 -2.775) 20.853 5.324 ( -0.457 -2.400 3.555) 4.313 5.767 ( 9.411 -7.675 5.199) 13.210 6.184 ( -1.359 -10.045 6.836) 12.226 6.457 ( -0.975 -1.487 -6.926) 7.150 6.804 ( 7.022 -0.763 1.091) 7.147 7.153 ( 0.814 8.736 5.144) 10.170 7.198 ( -7.143 4.025 -1.010) 8.261 7.644 ( -6.760 -4.257 -1.315) 8.096 7.955 ( 1.378 -4.616 7.236) 8.692 8.126 ( 3.117 7.403 -0.526) 8.050 8.790 ( 0.776 -3.962 -8.973) 9.840 9.179 ( 17.846 1.025 -0.066) 17.875 9.752 ( 4.585 5.098 7.732) 10.334 10.171 ( 8.067 0.562 0.918) 8.138 10.289 ( -1.109 -4.509 -2.341) 5.200 14.372 ( 10.484 -35.410 -11.123) 38.568 15.568 ( 6.452 -10.727 17.052) 21.153 ======================= Grid point 47 (25/93) ======================= q-point: (-0.45 -0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 10.976 -10.976 4.177) 16.074 1.913 ( 10.132 -10.132 -23.216) 27.282 2.801 ( 0.767 -0.767 -22.461) 22.488 2.920 ( 3.934 -3.934 6.217) 8.342 3.495 ( 15.006 -15.006 5.821) 22.005 3.896 ( 5.997 -5.997 12.532) 15.132 3.938 ( 17.761 -17.761 -13.993) 28.753 5.351 ( 1.518 -1.518 4.236) 4.748 5.749 ( 5.900 -5.900 5.027) 9.741 6.028 ( 11.041 -11.041 9.493) 18.273 6.403 ( -3.122 3.122 -9.151) 10.160 6.884 ( 6.167 -6.167 2.850) 9.175 7.207 ( -3.973 3.973 -2.452) 6.131 7.320 ( -8.900 8.900 2.824) 12.899 7.469 ( -2.672 2.672 -2.345) 4.447 7.880 ( 5.077 -5.077 9.351) 11.790 8.241 ( -1.045 1.045 -1.912) 2.417 8.759 ( 1.297 -1.297 -5.488) 5.786 9.439 ( 8.233 -8.233 -4.184) 12.372 9.921 ( 9.444 -9.444 12.341) 18.185 10.133 ( -4.636 4.636 -5.003) 8.248 10.325 ( 4.567 -4.567 2.689) 6.996 14.066 ( 28.088 -28.088 -12.080) 41.519 15.509 ( 13.182 -13.182 20.975) 28.062 ======================= Grid point 48 (26/93) ======================= q-point: ( 0.05 -0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 0.355 14.998 -0.000) 15.002 2.017 ( 5.181 10.929 -0.000) 12.095 2.250 ( 8.889 10.630 -0.000) 13.857 3.060 ( 14.609 5.620 0.000) 15.652 3.835 ( 12.761 21.964 -0.000) 25.402 4.010 ( 5.088 9.965 -0.000) 11.189 4.468 ( 1.172 3.655 -0.000) 3.838 5.183 ( -5.964 -5.104 -0.000) 7.850 6.040 ( -2.208 6.080 -0.000) 6.469 6.050 ( 2.027 0.900 0.000) 2.218 6.461 ( 10.207 9.490 0.000) 13.937 6.971 ( -8.757 -5.064 -0.000) 10.115 7.128 ( 10.157 4.503 0.000) 11.110 7.202 ( -15.743 -8.466 -0.000) 17.875 7.614 ( 11.141 3.534 0.000) 11.688 8.331 ( 12.190 8.727 0.000) 14.992 8.419 ( -3.804 5.543 -0.000) 6.723 8.528 ( 3.595 -4.872 0.000) 6.055 9.352 ( 1.327 -1.494 0.000) 1.998 9.772 ( 7.605 -4.781 0.000) 8.983 10.414 ( 5.132 9.175 -0.000) 10.513 10.450 ( 9.987 -0.437 0.000) 9.996 14.471 ( 23.692 33.349 -0.000) 40.908 16.164 ( 5.705 0.035 0.000) 5.705 ======================= Grid point 49 (27/93) ======================= q-point: ( 0.05 -0.05 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 2.226 7.860 -0.000) 8.169 2.072 ( -1.511 0.336 -0.000) 1.548 2.883 ( 14.530 14.851 -0.000) 20.777 3.412 ( 7.031 5.486 0.000) 8.918 4.146 ( 0.861 -2.237 0.000) 2.396 4.278 ( 3.718 -2.996 0.000) 4.775 4.379 ( -2.832 4.202 -0.000) 5.067 4.977 ( -4.559 -2.900 -0.000) 5.403 6.034 ( -9.191 2.610 -0.000) 9.555 6.403 ( 13.653 12.601 0.000) 18.580 6.538 ( -20.203 -12.389 -0.000) 23.699 6.766 ( 1.704 -0.491 0.000) 1.773 6.923 ( 9.264 8.819 0.000) 12.791 7.381 ( 8.148 -3.281 0.000) 8.784 7.952 ( 13.294 2.859 0.000) 13.598 8.195 ( -3.842 1.306 -0.000) 4.058 8.444 ( 0.349 -6.737 0.000) 6.746 9.048 ( -9.996 -9.988 -0.000) 14.131 9.206 ( 19.386 19.545 -0.000) 27.529 10.159 ( 16.058 6.532 0.000) 17.336 10.585 ( -0.148 0.992 -0.000) 1.003 10.594 ( 5.691 -1.630 0.000) 5.920 15.531 ( 22.200 20.664 0.000) 30.329 16.364 ( 10.633 -0.035 0.000) 10.633 ======================= Grid point 52 (28/93) ======================= q-point: ( 0.05 -0.05 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( 2.174 3.656 -0.000) 4.254 2.023 ( -1.904 -1.459 -0.000) 2.399 3.368 ( 7.863 8.084 -0.000) 11.277 3.541 ( -0.622 -0.158 -0.000) 0.641 4.039 ( 1.545 -5.715 0.000) 5.920 4.073 ( 0.606 -8.477 0.000) 8.499 4.661 ( 5.362 9.623 -0.000) 11.016 4.874 ( -3.216 -1.436 -0.000) 3.522 5.823 ( -9.842 1.832 -0.000) 10.011 5.929 ( -14.558 -5.536 -0.000) 15.575 6.944 ( 11.387 8.396 0.000) 14.148 6.984 ( 10.793 5.166 0.000) 11.966 7.158 ( 1.949 0.296 0.000) 1.971 7.316 ( -0.900 -9.723 0.000) 9.764 8.168 ( 4.738 -0.206 0.000) 4.742 8.291 ( -1.343 -5.924 0.000) 6.074 8.325 ( 8.284 5.867 0.000) 10.151 8.651 ( -7.538 -9.621 0.000) 12.223 9.940 ( 15.391 14.608 0.000) 21.219 10.425 ( -6.815 -8.087 0.000) 10.575 10.520 ( 7.217 2.392 0.000) 7.603 10.626 ( 1.983 -3.084 0.000) 3.667 16.228 ( 16.347 6.570 0.000) 17.618 16.482 ( 5.692 -7.512 0.000) 9.425 ======================= Grid point 54 (29/93) ======================= q-point: ( 0.55 -0.05 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 0.000 9.011 0.000) 9.011 2.246 ( 0.000 -4.644 0.000) 4.644 2.802 ( 0.000 13.101 0.000) 13.101 3.246 ( 0.000 -6.049 0.000) 6.049 3.970 ( 0.000 4.954 0.000) 4.954 4.080 ( 0.000 0.603 -0.000) 0.603 4.720 ( 0.000 -10.300 -0.000) 10.300 5.411 ( 0.000 -14.397 -0.000) 14.397 5.975 ( 0.000 17.224 -0.000) 17.224 6.460 ( -0.000 11.067 -0.000) 11.067 6.522 ( 0.000 7.564 0.000) 7.564 6.721 ( 0.000 7.795 -0.000) 7.795 7.055 ( 0.000 -8.950 -0.000) 8.950 7.094 ( 0.000 -17.519 0.000) 17.519 7.692 ( 0.000 2.174 -0.000) 2.174 7.807 ( 0.000 -11.528 -0.000) 11.528 8.258 ( 0.000 19.400 -0.000) 19.400 8.903 ( 0.000 -0.439 -0.000) 0.439 9.155 ( 0.000 21.515 -0.000) 21.515 9.502 ( 0.000 0.457 -0.000) 0.457 10.116 ( 0.000 10.468 -0.000) 10.468 10.492 ( 0.000 1.598 0.000) 1.598 15.262 ( 0.000 7.743 -0.000) 7.743 15.721 ( 0.000 6.440 0.000) 6.440 ======================= Grid point 56 (30/93) ======================= q-point: ( 0.55 -0.05 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 404 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( -10.117 10.925 -11.067) 18.552 2.233 ( -0.536 2.302 15.180) 15.363 2.940 ( -6.448 5.158 15.290) 17.377 3.117 ( -1.991 -1.301 -5.876) 6.339 3.996 ( -6.978 5.097 -6.913) 11.066 4.055 ( -3.447 0.220 -6.705) 7.543 4.498 ( -4.875 -1.782 7.185) 8.864 5.204 ( 5.160 -7.127 -0.679) 8.825 6.196 ( -12.294 11.082 3.118) 16.843 6.435 ( -4.461 -7.275 5.942) 10.398 6.579 ( -11.487 12.527 -5.359) 17.821 6.842 ( 6.887 -10.647 -1.717) 12.796 6.958 ( 6.861 4.725 -5.333) 9.892 7.073 ( 2.916 5.528 -0.131) 6.251 7.519 ( -2.829 -7.402 0.459) 7.937 7.820 ( 3.669 1.651 -4.007) 5.678 8.529 ( -7.847 14.143 -4.546) 16.801 8.863 ( -3.276 -0.858 6.495) 7.325 9.520 ( 5.432 7.813 3.576) 10.165 9.792 ( 1.898 20.208 0.499) 20.303 10.365 ( 1.182 9.887 -1.356) 10.049 10.439 ( -7.399 0.669 -2.549) 7.854 15.260 ( -21.025 16.277 6.191) 27.301 15.912 ( -3.363 12.697 -7.786) 15.269 ======================= Grid point 59 (31/93) ======================= q-point: ( 0.55 -0.05 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( -10.431 10.431 -14.834) 20.920 2.250 ( -5.991 5.991 20.704) 22.371 2.892 ( -3.056 3.056 24.088) 24.473 3.092 ( -3.212 3.212 -12.044) 12.872 3.953 ( -8.499 8.499 -8.089) 14.488 4.008 ( -1.004 1.004 -10.132) 10.231 4.448 ( -4.495 4.495 9.482) 11.416 5.236 ( 5.807 -5.807 -0.465) 8.225 6.049 ( -2.501 2.501 2.086) 4.106 6.367 ( -7.093 7.093 7.733) 12.666 6.570 ( -9.122 9.122 -8.242) 15.309 6.827 ( 8.947 -8.947 -0.693) 12.672 7.061 ( 2.062 -2.062 8.863) 9.330 7.183 ( -5.524 5.524 -6.069) 9.892 7.440 ( -1.709 1.709 -8.743) 9.071 7.882 ( 0.408 -0.408 -2.161) 2.237 8.585 ( -10.626 10.626 -6.764) 16.480 8.795 ( -0.174 0.174 4.591) 4.598 9.711 ( -1.325 1.325 10.871) 11.032 10.087 ( -6.287 6.287 4.807) 10.107 10.284 ( -6.416 6.416 -8.556) 12.471 10.505 ( -3.707 3.707 -3.428) 6.264 15.190 ( -24.418 24.418 7.027) 35.239 16.023 ( -11.508 11.508 -10.225) 19.221 ======================= Grid point 65 (32/93) ======================= q-point: ( 0.32 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 0.000 9.876 -14.730) 17.734 2.310 ( -0.000 -0.132 3.031) 3.034 2.367 ( -0.000 15.225 4.604) 15.906 2.814 ( -0.000 9.492 26.517) 28.165 3.930 ( 0.000 3.075 -3.214) 4.448 4.105 ( -0.000 11.935 -1.791) 12.068 4.733 ( 0.000 14.501 -7.250) 16.212 5.436 ( -0.000 6.001 6.148) 8.591 5.843 ( 0.000 -2.372 -5.266) 5.775 6.226 ( -0.000 0.520 4.668) 4.697 6.425 ( -0.000 2.202 1.575) 2.707 6.715 ( 0.000 -2.614 -1.610) 3.070 7.074 ( -0.000 -3.934 2.097) 4.458 7.555 ( 0.000 5.362 -12.472) 13.576 7.839 ( -0.000 7.689 -0.242) 7.692 7.908 ( 0.000 -15.411 -1.681) 15.503 7.948 ( -0.000 1.502 0.931) 1.767 8.781 ( -0.000 6.448 0.028) 6.448 8.947 ( 0.000 -3.252 -0.958) 3.390 9.582 ( -0.000 -9.637 4.417) 10.601 9.992 ( -0.000 -1.194 0.671) 1.370 10.437 ( 0.000 6.023 -1.928) 6.324 14.741 ( -0.000 26.562 6.510) 27.349 15.852 ( 0.000 -3.388 -8.021) 8.708 ======================= Grid point 66 (33/93) ======================= q-point: (-0.18 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 0.000 -13.318 -12.846) 18.504 0.912 ( 0.000 -23.904 -17.873) 29.847 1.523 ( 0.000 -39.852 -29.494) 49.579 2.684 ( 0.000 8.269 -7.949) 11.470 2.786 ( 0.000 4.912 -12.744) 13.658 3.357 ( -0.000 -8.078 4.623) 9.308 3.471 ( -0.000 -16.981 4.167) 17.485 5.505 ( -0.000 5.168 8.375) 9.841 5.687 ( -0.000 -3.075 9.842) 10.311 5.831 ( -0.000 -12.415 6.956) 14.231 6.403 ( 0.000 2.012 -7.808) 8.063 6.488 ( 0.000 -5.491 -4.675) 7.211 7.359 ( -0.000 2.025 -0.154) 2.030 7.413 ( 0.000 -2.960 0.151) 2.964 7.493 ( 0.000 12.226 -9.411) 15.428 7.742 ( 0.000 -2.216 -1.412) 2.627 8.666 ( 0.000 15.213 -11.430) 19.028 9.131 ( -0.000 1.416 3.230) 3.526 9.371 ( -0.000 24.973 24.403) 34.916 9.766 ( -0.000 -6.142 4.937) 7.880 10.109 ( 0.000 1.148 -2.517) 2.767 10.201 ( 0.000 -1.738 -1.004) 2.008 12.266 ( 0.000 -33.736 -19.558) 38.995 15.324 ( -0.000 -42.372 48.249) 64.213 ======================= Grid point 68 (34/93) ======================= q-point: ( 0.32 -0.08 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( -0.377 -2.483 -5.864) 6.379 2.355 ( 1.047 5.964 -5.069) 7.897 2.671 ( 4.235 6.566 9.028) 11.940 3.076 ( 8.900 5.071 11.891) 15.695 3.955 ( 2.939 -6.003 -0.274) 6.689 4.157 ( -2.061 -3.327 -3.357) 5.156 4.786 ( -10.166 3.611 -5.592) 12.151 5.343 ( -13.056 -0.811 5.535) 14.204 5.989 ( 16.612 1.171 -0.978) 16.681 6.415 ( 7.819 2.978 3.070) 8.912 6.499 ( 7.502 -1.308 1.896) 7.847 6.727 ( 7.445 -4.767 -0.599) 8.861 6.970 ( -5.332 -0.439 2.413) 5.869 7.200 ( -17.576 -8.397 -3.769) 19.840 7.669 ( -6.203 3.940 0.605) 7.373 7.939 ( -0.049 -5.422 -8.162) 9.799 8.253 ( 15.628 0.382 -0.453) 15.639 8.948 ( 0.850 10.580 -3.158) 11.074 9.151 ( 20.217 -0.410 0.519) 20.228 9.402 ( 0.751 -4.490 7.500) 8.774 10.116 ( 10.499 -0.182 0.005) 10.500 10.519 ( 1.765 -0.872 -1.867) 2.713 15.202 ( 8.715 7.566 3.831) 12.161 15.785 ( 5.403 -8.317 -4.092) 10.728 ======================= Grid point 69 (35/93) ======================= q-point: (-0.68 -0.08 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 2.489 -6.007 -1.742) 6.731 2.457 ( -1.148 2.885 7.186) 7.828 2.868 ( 8.294 -1.218 -3.979) 9.279 3.304 ( 6.407 -0.135 -6.317) 8.998 3.786 ( 3.734 -13.000 8.718) 16.092 3.968 ( -2.672 -7.589 2.619) 8.461 4.687 ( -1.791 -0.086 -9.463) 9.631 5.135 ( -6.074 3.194 5.421) 8.745 6.258 ( 10.870 -12.758 -2.097) 16.891 6.420 ( 2.604 -10.015 5.968) 11.946 6.547 ( 1.227 -1.448 -2.356) 3.026 6.783 ( -8.367 6.024 3.108) 10.768 6.872 ( 8.077 1.229 1.709) 8.347 7.060 ( 3.653 3.688 0.777) 5.249 7.578 ( -6.108 -1.611 -3.700) 7.321 7.863 ( 5.765 -5.100 -4.971) 9.162 8.438 ( 5.534 -1.286 1.942) 6.004 8.957 ( -5.576 -4.656 -0.725) 7.301 9.540 ( 12.878 10.264 0.780) 16.487 9.781 ( 25.325 -0.079 0.724) 25.335 10.324 ( 8.982 -1.549 2.017) 9.335 10.440 ( -1.150 -7.248 -1.834) 7.565 15.382 ( 15.893 -14.838 -4.295) 22.163 15.761 ( 12.970 -11.638 5.226) 18.193 ======================= Grid point 71 (36/93) ======================= q-point: (-0.18 -0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 11.500 4.747 -14.386) 19.019 2.046 ( 17.151 12.659 12.528) 24.725 2.321 ( 3.702 -1.178 -21.433) 21.782 3.079 ( 5.980 10.795 -0.585) 12.355 3.889 ( 15.675 9.491 -0.097) 18.325 4.044 ( 12.735 9.763 -5.599) 16.995 4.305 ( 4.459 -0.947 11.670) 12.528 5.266 ( -4.884 -3.935 -4.970) 8.003 5.963 ( 6.562 2.937 2.380) 7.573 6.189 ( 2.016 -2.729 -7.795) 8.502 6.426 ( 11.204 10.748 3.390) 15.891 6.993 ( -5.938 -5.884 -1.554) 8.503 7.098 ( 4.110 8.898 2.285) 10.064 7.188 ( -8.124 -14.237 1.453) 16.456 7.540 ( 2.377 6.593 5.271) 8.769 8.183 ( -7.863 -8.197 13.957) 17.995 8.338 ( 16.658 18.429 1.184) 24.870 8.641 ( 0.340 1.393 -7.168) 7.310 9.437 ( 1.014 6.939 -5.695) 9.034 9.833 ( -7.098 5.384 -4.780) 10.110 10.350 ( 9.710 4.141 5.237) 11.783 10.431 ( 0.053 9.620 1.867) 9.800 14.535 ( 32.604 22.742 -5.614) 40.146 16.044 ( 3.384 7.796 10.128) 13.222 ======================= Grid point 72 (37/93) ======================= q-point: (-0.68 -0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 5.395 -5.395 -1.071) 7.704 2.465 ( -2.141 2.141 12.696) 13.052 2.930 ( 8.477 -8.477 -9.998) 15.610 3.358 ( 2.500 -2.500 -17.213) 17.572 3.699 ( 9.576 -9.576 14.755) 20.027 3.833 ( 3.397 -3.397 6.818) 8.341 4.671 ( 1.701 -1.701 -11.184) 11.440 5.147 ( -4.051 4.051 7.316) 9.292 6.104 ( 2.744 -2.744 -2.951) 4.875 6.358 ( 5.724 -5.724 9.522) 12.497 6.544 ( 6.290 -6.290 -8.021) 11.978 6.798 ( -2.986 2.986 2.347) 4.832 7.062 ( 3.493 -3.493 4.135) 6.442 7.112 ( 0.149 -0.149 4.366) 4.371 7.471 ( 0.630 -0.630 -11.297) 11.333 7.890 ( 6.952 -6.952 0.945) 9.877 8.490 ( 0.872 -0.872 -0.517) 1.338 8.805 ( -1.172 1.172 4.233) 4.546 9.896 ( 6.002 -6.002 -6.235) 10.532 10.113 ( 8.100 -8.100 6.304) 13.075 10.207 ( 4.111 -4.111 -5.600) 8.072 10.420 ( 4.088 -4.088 4.220) 7.157 15.364 ( 21.960 -21.960 -8.612) 32.228 15.790 ( 15.590 -15.590 10.586) 24.458 ======================= Grid point 74 (38/93) ======================= q-point: (-0.18 -0.08 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 4.377 4.788 -14.917) 16.267 2.271 ( 2.283 -1.484 -10.864) 11.200 2.741 ( 13.381 12.705 6.411) 19.534 3.361 ( 4.076 4.216 5.720) 8.192 4.170 ( -0.497 2.134 1.194) 2.495 4.205 ( -4.038 -0.839 5.761) 7.085 4.378 ( 7.589 2.330 -3.205) 8.561 5.041 ( -5.701 -4.671 -3.853) 8.317 6.050 ( 2.690 -10.442 -1.255) 10.856 6.462 ( 10.900 12.760 -4.467) 17.367 6.540 ( -9.561 -17.050 -0.335) 19.550 6.832 ( -0.550 1.697 -5.887) 6.151 6.932 ( 9.034 9.603 -0.495) 13.194 7.335 ( -2.922 8.145 3.923) 9.500 7.758 ( 0.396 8.102 13.554) 15.796 8.003 ( -0.048 -1.124 11.445) 11.500 8.617 ( -2.155 0.948 -10.389) 10.653 8.992 ( 4.889 4.701 6.288) 9.249 9.376 ( 3.256 6.284 -13.145) 14.929 10.169 ( 5.961 15.866 -0.898) 16.973 10.529 ( 1.598 0.404 4.409) 4.707 10.584 ( -0.756 5.164 1.202) 5.355 15.565 ( 20.077 21.557 -3.024) 29.613 16.318 ( 1.267 11.562 4.038) 12.312 ======================= Grid point 75 (39/93) ======================= q-point: (-0.18 -0.08 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( -2.084 5.392 -13.477) 14.665 2.269 ( 3.289 -3.761 -16.527) 17.265 3.164 ( 5.381 7.901 13.914) 16.881 3.389 ( -1.307 -2.878 13.105) 13.481 4.095 ( -4.413 1.748 -2.184) 5.225 4.128 ( -3.458 1.002 -4.628) 5.863 4.646 ( 5.974 6.030 0.901) 8.536 4.891 ( -0.899 -3.540 -1.042) 3.798 5.828 ( 0.602 -9.556 -0.420) 9.584 5.965 ( -2.987 -14.661 -2.593) 15.185 6.986 ( 4.398 10.364 -0.175) 11.260 7.028 ( 6.029 10.568 -7.192) 14.134 7.202 ( 0.782 3.036 -3.337) 4.579 7.297 ( -6.835 -0.795 1.474) 7.037 7.839 ( -6.533 7.408 16.365) 19.115 8.060 ( 4.944 -2.066 13.541) 14.563 8.621 ( -1.089 4.136 -13.440) 14.104 8.812 ( -6.677 -4.789 -7.893) 11.394 9.917 ( 11.761 15.048 1.667) 19.172 10.399 ( -6.377 -7.218 1.959) 9.829 10.515 ( 1.666 7.897 0.301) 8.076 10.628 ( -2.074 1.866 -0.156) 2.794 16.233 ( 4.826 16.034 -0.353) 16.748 16.478 ( -5.492 6.008 0.326) 8.147 ======================= Grid point 81 (40/93) ======================= q-point: ( 0.32 -0.08 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( -10.648 10.648 18.649) 23.970 1.651 ( -18.233 18.233 -7.413) 26.829 2.307 ( 1.531 -1.531 17.877) 18.007 2.959 ( -6.617 6.617 0.753) 9.388 3.417 ( -26.465 26.465 10.963) 39.000 3.802 ( -9.181 9.181 -0.338) 12.989 4.171 ( -8.649 8.649 -10.923) 16.398 5.351 ( 2.915 -2.915 2.883) 5.030 5.871 ( -2.431 2.431 -5.451) 6.444 6.202 ( 2.780 -2.780 8.240) 9.130 6.206 ( -8.902 8.902 -6.056) 13.970 6.934 ( -9.468 9.468 -1.598) 13.485 7.130 ( 5.892 -5.892 3.364) 8.986 7.371 ( 9.095 -9.095 -1.654) 12.968 7.480 ( -3.397 3.397 -2.298) 5.325 7.976 ( -15.551 15.551 0.464) 21.997 8.402 ( 12.387 -12.387 -13.747) 22.268 8.636 ( -0.963 0.963 4.835) 5.024 9.353 ( -6.290 6.290 3.366) 9.510 9.997 ( 6.176 -6.176 6.565) 10.927 10.137 ( -8.744 8.744 -6.662) 14.046 10.381 ( -5.283 5.283 -2.101) 7.761 13.846 ( -31.045 31.045 7.392) 44.522 15.949 ( -5.182 5.182 -17.123) 18.625 ======================= Grid point 85 (41/93) ======================= q-point: ( 0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 0.000 27.798 -0.000) 27.798 1.322 ( 0.000 28.930 -0.000) 28.930 1.935 ( 0.000 24.826 -0.000) 24.826 2.245 ( -0.000 -1.574 0.000) 1.574 2.959 ( 0.000 24.669 -0.000) 24.669 3.623 ( 0.000 11.381 -0.000) 11.381 3.970 ( 0.000 24.267 -0.000) 24.267 5.461 ( -0.000 -6.806 0.000) 6.806 5.922 ( 0.000 5.475 -0.000) 5.475 6.091 ( 0.000 10.605 -0.000) 10.605 6.209 ( -0.000 -5.124 0.000) 5.124 6.648 ( 0.000 7.272 -0.000) 7.272 7.298 ( -0.000 -4.199 0.000) 4.199 7.359 ( 0.000 6.000 -0.000) 6.000 7.509 ( 0.000 6.093 -0.000) 6.093 7.791 ( 0.000 3.793 -0.000) 3.793 8.367 ( -0.000 -6.016 0.000) 6.016 9.119 ( -0.000 -3.083 0.000) 3.083 9.167 ( -0.000 -20.881 0.000) 20.881 9.911 ( -0.000 -0.151 0.000) 0.151 10.051 ( -0.000 -1.674 0.000) 1.674 10.094 ( 0.000 1.385 -0.000) 1.385 12.991 ( 0.000 47.675 -0.000) 47.675 16.198 ( -0.000 -6.433 0.000) 6.433 ======================= Grid point 86 (42/93) ======================= q-point: (-0.40 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 0.000 -12.901 -2.234) 13.093 2.182 ( 0.000 -18.162 -10.895) 21.179 2.514 ( 0.000 5.685 -6.184) 8.400 3.147 ( 0.000 -7.665 -18.647) 20.162 3.673 ( -0.000 -10.409 6.651) 12.353 3.676 ( 0.000 -23.307 2.004) 23.393 4.231 ( 0.000 -22.323 1.426) 22.368 5.338 ( -0.000 -7.474 3.675) 8.328 5.640 ( -0.000 -4.350 8.088) 9.183 6.249 ( -0.000 -11.887 9.032) 14.929 6.423 ( 0.000 4.678 -5.975) 7.588 6.732 ( 0.000 -0.096 -2.895) 2.896 7.140 ( -0.000 8.363 2.044) 8.609 7.318 ( -0.000 -0.608 1.825) 1.924 7.664 ( 0.000 -8.242 0.008) 8.242 7.923 ( 0.000 -3.447 -1.850) 3.912 8.140 ( -0.000 15.555 6.834) 16.990 8.780 ( 0.000 -4.918 -9.891) 11.046 8.966 ( -0.000 2.388 2.814) 3.691 9.706 ( -0.000 2.984 9.780) 10.225 10.068 ( 0.000 3.070 -1.896) 3.608 10.305 ( 0.000 -3.601 -2.916) 4.633 14.263 ( 0.000 -37.147 -11.920) 39.013 15.501 ( -0.000 -11.253 18.158) 21.362 ======================= Grid point 87 (43/93) ======================= q-point: (-0.40 -0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 9.153 -7.840 -6.150) 13.530 1.776 ( 2.613 -18.238 -19.566) 26.875 2.730 ( 6.281 4.813 -6.029) 9.948 2.907 ( -1.766 -8.822 -16.380) 18.688 3.193 ( 10.766 -27.131 -1.189) 29.213 3.589 ( 13.035 -12.498 -0.125) 18.059 3.808 ( 3.444 -18.078 6.086) 19.383 5.278 ( 3.682 -1.983 8.646) 9.604 5.626 ( 6.459 -5.089 8.290) 11.677 5.918 ( -0.226 -14.127 10.803) 17.786 6.476 ( -3.138 2.420 -8.356) 9.248 6.756 ( 5.204 -3.394 -1.489) 6.389 7.281 ( -3.303 3.636 -1.268) 5.073 7.384 ( 0.092 11.305 -0.205) 11.307 7.552 ( -0.021 -3.557 -1.003) 3.696 7.805 ( -0.861 -6.710 -1.139) 6.860 8.353 ( -8.099 11.930 9.649) 17.350 8.735 ( 1.112 -0.817 -7.095) 7.228 9.201 ( 13.500 0.964 -0.313) 13.538 9.737 ( 6.069 -5.742 13.120) 15.554 10.185 ( 3.403 1.466 -0.795) 3.790 10.254 ( -1.316 -0.708 -2.572) 2.975 13.599 ( 15.293 -35.781 -15.047) 41.720 15.259 ( 9.504 -18.565 25.756) 33.142 ======================= Grid point 88 (44/93) ======================= q-point: ( 0.10 -0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( -11.910 20.085 -0.000) 23.351 1.832 ( 8.827 23.163 -0.000) 24.788 2.212 ( -1.880 1.544 -0.000) 2.433 2.632 ( 24.773 6.862 0.000) 25.706 3.644 ( 4.983 29.957 -0.000) 30.369 3.904 ( 4.793 9.331 -0.000) 10.490 4.457 ( -0.622 15.992 -0.000) 16.004 5.294 ( -4.210 -4.397 0.000) 6.087 6.054 ( -1.593 -5.096 0.000) 5.339 6.062 ( 0.729 7.253 -0.000) 7.289 6.309 ( 3.614 7.402 -0.000) 8.237 6.874 ( 10.613 3.172 0.000) 11.077 7.154 ( -6.361 -5.032 -0.000) 8.111 7.434 ( 2.700 4.179 -0.000) 4.975 7.590 ( -18.661 -2.271 -0.000) 18.798 7.955 ( 17.695 14.327 0.000) 22.768 8.384 ( 10.272 -7.286 0.000) 12.594 8.678 ( -13.540 -6.353 -0.000) 14.956 9.178 ( 11.158 -0.763 0.000) 11.184 9.722 ( -0.779 -12.424 0.000) 12.448 10.189 ( 13.335 -2.225 0.000) 13.519 10.319 ( 3.619 10.821 -0.000) 11.410 14.076 ( 13.105 38.995 -0.000) 41.138 16.082 ( 2.043 -4.296 0.000) 4.757 ======================= Grid point 89 (45/93) ======================= q-point: ( 0.10 -0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( -3.879 10.790 -0.000) 11.467 2.121 ( -3.189 1.869 -0.000) 3.696 2.576 ( 13.976 16.714 -0.000) 21.787 3.183 ( 15.436 5.622 0.000) 16.428 4.115 ( 1.377 4.880 -0.000) 5.071 4.161 ( 6.437 1.153 0.000) 6.540 4.511 ( -9.016 3.887 -0.000) 9.819 5.097 ( -6.813 -3.033 -0.000) 7.458 6.148 ( 10.125 8.166 0.000) 13.007 6.198 ( -5.253 8.587 -0.000) 10.066 6.638 ( 10.770 5.551 0.000) 12.116 6.888 ( -6.506 -1.925 -0.000) 6.785 6.998 ( -22.653 -10.333 -0.000) 24.898 7.140 ( 13.370 -4.066 0.000) 13.975 7.668 ( 12.150 1.481 0.000) 12.240 8.305 ( -4.868 -0.305 -0.000) 4.877 8.382 ( 5.441 -8.878 0.000) 10.412 8.812 ( 16.477 20.197 -0.000) 26.065 9.241 ( -7.069 -7.790 0.000) 10.519 9.743 ( 22.215 1.100 0.000) 22.242 10.411 ( 11.541 -2.777 0.000) 11.871 10.560 ( 2.398 4.169 -0.000) 4.809 15.087 ( 18.910 24.058 -0.000) 30.600 16.137 ( 9.759 -3.247 0.000) 10.285 ======================= Grid point 92 (46/93) ======================= q-point: ( 0.10 -0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( 0.122 4.831 -0.000) 4.832 2.067 ( -2.468 -0.845 -0.000) 2.609 3.158 ( 11.875 11.294 0.000) 16.388 3.493 ( 6.062 1.708 0.000) 6.298 4.027 ( -1.040 -8.094 0.000) 8.160 4.053 ( 1.183 -13.301 0.000) 13.354 4.598 ( 0.006 11.620 -0.000) 11.620 4.941 ( -3.760 -0.659 -0.000) 3.817 6.102 ( -15.247 3.524 -0.000) 15.649 6.304 ( -19.904 -8.181 -0.000) 21.520 6.671 ( 13.607 10.753 0.000) 17.342 6.777 ( 8.633 0.841 0.000) 8.674 7.060 ( 6.546 4.103 0.000) 7.726 7.230 ( 8.697 -10.042 0.000) 13.284 7.935 ( 14.673 -4.038 0.000) 15.218 8.263 ( 3.576 -10.634 0.000) 11.219 8.282 ( -2.311 6.556 -0.000) 6.951 8.853 ( -11.135 -8.150 -0.000) 13.799 9.585 ( 18.135 16.290 0.000) 24.377 10.251 ( 17.390 2.063 0.000) 17.512 10.536 ( 6.625 -3.574 0.000) 7.528 10.549 ( -3.300 -4.510 0.000) 5.589 15.834 ( 20.018 7.478 0.000) 21.369 16.271 ( 13.066 -9.092 0.000) 15.918 ======================= Grid point 93 (47/93) ======================= q-point: ( 0.10 0.90 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( -0.797 0.085 0.000) 0.801 1.991 ( -0.085 0.797 0.000) 0.801 3.494 ( -1.094 -2.381 0.000) 2.620 3.494 ( 2.381 1.094 0.000) 2.620 3.904 ( 6.688 -6.688 0.000) 9.458 3.904 ( 6.688 -6.688 0.000) 9.458 4.835 ( -4.586 -0.051 0.000) 4.586 4.835 ( 0.051 4.586 0.000) 4.586 5.948 ( -8.951 8.059 0.000) 12.044 5.948 ( -8.059 8.951 0.000) 12.044 6.994 ( 5.342 -6.597 0.000) 8.489 6.994 ( 6.597 -5.342 0.000) 8.489 7.133 ( 2.782 -3.174 0.000) 4.221 7.133 ( 3.174 -2.782 0.000) 4.221 8.112 ( 7.807 -9.076 0.000) 11.971 8.112 ( 9.076 -7.807 0.000) 11.971 8.487 ( -5.799 -0.646 0.000) 5.835 8.487 ( 0.646 5.799 0.000) 5.835 10.199 ( -8.706 -12.399 0.000) 15.151 10.199 ( 12.399 8.706 0.000) 15.151 10.524 ( 2.623 -6.101 0.000) 6.641 10.524 ( 6.101 -2.623 0.000) 6.641 16.224 ( 7.947 -15.165 0.000) 17.121 16.224 ( 15.165 -7.947 0.000) 17.121 ======================= Grid point 96 (48/93) ======================= q-point: ( 0.60 -0.10 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 0.000 12.324 -0.000) 12.324 2.205 ( 0.000 0.671 0.000) 0.671 3.034 ( 0.000 7.717 0.000) 7.717 3.121 ( 0.000 -5.075 -0.000) 5.075 4.057 ( 0.000 2.583 0.000) 2.583 4.109 ( 0.000 2.235 -0.000) 2.235 4.546 ( 0.000 -4.733 -0.000) 4.733 5.139 ( 0.000 -10.436 -0.000) 10.436 6.363 ( 0.000 17.294 0.000) 17.294 6.497 ( 0.000 -14.198 -0.000) 14.198 6.713 ( 0.000 6.410 0.000) 6.410 6.803 ( 0.000 6.718 -0.000) 6.718 6.820 ( 0.000 -9.119 -0.000) 9.119 7.018 ( 0.000 9.637 -0.000) 9.637 7.555 ( 0.000 -9.508 -0.000) 9.508 7.780 ( 0.000 5.448 -0.000) 5.448 8.618 ( 0.000 13.125 -0.000) 13.125 8.908 ( 0.000 0.559 -0.000) 0.559 9.435 ( 0.000 4.157 -0.000) 4.157 9.783 ( 0.000 25.234 -0.000) 25.234 10.349 ( 0.000 10.447 -0.000) 10.447 10.519 ( 0.000 0.564 0.000) 0.564 15.503 ( 0.000 14.964 -0.000) 14.964 15.931 ( 0.000 13.327 0.000) 13.327 ======================= Grid point 100 (49/93) ======================= q-point: ( 0.60 -0.10 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( -8.359 8.053 -15.527) 19.385 2.333 ( -1.212 5.911 17.704) 18.704 2.977 ( -4.709 0.716 20.642) 21.185 3.132 ( -0.275 0.800 -13.712) 13.738 4.045 ( -2.477 0.591 -5.388) 5.959 4.111 ( -5.520 4.687 -6.601) 9.798 4.501 ( -1.728 1.502 6.900) 7.270 5.085 ( 7.669 -4.614 -0.236) 8.953 6.082 ( -2.186 -12.712 1.513) 12.987 6.480 ( 8.567 -12.800 -3.722) 15.846 6.615 ( -11.344 10.935 5.819) 16.796 6.883 ( -7.628 11.954 -2.979) 14.490 7.037 ( 0.790 3.262 8.697) 9.322 7.231 ( 0.849 7.397 -4.449) 8.673 7.483 ( -1.308 3.066 -8.981) 9.579 7.874 ( 0.072 2.159 1.710) 2.754 8.748 ( -3.384 6.266 -6.615) 9.720 8.838 ( -4.894 -0.712 -0.128) 4.947 9.660 ( 4.376 7.483 11.040) 14.036 10.197 ( -4.326 15.626 1.480) 16.281 10.423 ( -5.077 -1.103 -4.136) 6.641 10.544 ( -0.621 5.837 -2.369) 6.330 15.654 ( -18.064 20.139 4.756) 27.468 16.202 ( -4.876 13.535 -6.101) 15.627 ======================= Grid point 108 (50/93) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 0.000 0.000 -26.801) 26.801 0.604 ( 0.000 0.000 -26.801) 26.801 0.940 ( 0.000 0.000 -41.412) 41.412 2.689 ( 0.000 0.000 -6.189) 6.189 3.072 ( -0.000 -0.000 3.261) 3.261 3.267 ( -0.000 -0.000 4.618) 4.618 3.267 ( -0.000 -0.000 4.618) 4.618 5.592 ( -0.000 -0.000 8.345) 8.345 5.653 ( -0.000 -0.000 9.640) 9.640 5.653 ( -0.000 -0.000 9.640) 9.640 6.424 ( 0.000 0.000 -7.565) 7.565 6.424 ( 0.000 0.000 -7.565) 7.565 7.382 ( -0.000 -0.000 0.219) 0.219 7.382 ( -0.000 -0.000 0.219) 0.219 7.718 ( 0.000 0.000 -1.438) 1.438 7.718 ( 0.000 0.000 -1.438) 1.438 9.146 ( -0.000 -0.000 3.414) 3.414 9.146 ( -0.000 -0.000 3.414) 3.414 9.607 ( -0.000 -0.000 9.757) 9.757 9.759 ( -0.000 -0.000 33.415) 33.415 10.122 ( 0.000 0.000 -2.681) 2.681 10.122 ( 0.000 0.000 -2.681) 2.681 11.877 ( 0.000 0.000 -28.192) 28.192 14.366 ( -0.000 -0.000 5.761) 5.761 ======================= Grid point 109 (51/93) ======================= q-point: ( 0.38 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( 0.000 -2.144 -13.395) 13.566 2.362 ( -0.000 4.727 -0.981) 4.828 2.590 ( -0.000 5.707 1.004) 5.795 2.988 ( -0.000 7.105 24.196) 25.218 3.920 ( 0.000 -3.969 -1.095) 4.117 4.180 ( 0.000 -2.984 -5.228) 6.020 4.926 ( 0.000 2.110 -5.274) 5.680 5.548 ( -0.000 2.580 5.608) 6.173 5.751 ( 0.000 -5.812 0.568) 5.840 6.286 ( -0.000 4.671 -0.257) 4.678 6.414 ( -0.000 -3.253 1.626) 3.636 6.643 ( 0.000 -2.795 -0.754) 2.895 7.037 ( -0.000 0.350 5.924) 5.935 7.439 ( 0.000 -13.651 -3.187) 14.018 7.815 ( 0.000 4.875 -9.181) 10.395 7.933 ( 0.000 -2.562 0.361) 2.587 7.968 ( -0.000 3.680 -0.437) 3.705 8.895 ( 0.000 -1.463 0.112) 1.467 8.958 ( 0.000 9.390 -2.905) 9.829 9.416 ( -0.000 -5.817 6.965) 9.075 9.988 ( -0.000 0.916 -0.036) 0.916 10.496 ( 0.000 -0.332 -1.698) 1.730 15.110 ( -0.000 7.784 4.478) 8.980 15.732 ( 0.000 -8.355 -4.783) 9.627 ======================= Grid point 110 (52/93) ======================= q-point: (-0.62 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 0.116 -6.772 -10.219) 12.260 2.459 ( 0.264 3.750 -2.424) 4.473 2.708 ( 7.315 -3.371 2.245) 8.361 3.162 ( 5.431 3.212 9.740) 11.606 3.758 ( -0.584 -12.388 3.574) 12.906 4.019 ( -1.555 -9.168 -1.820) 9.475 4.745 ( -3.400 -8.000 -9.111) 12.593 5.293 ( -9.079 -3.827 6.079) 11.577 5.909 ( 17.923 -9.183 -0.186) 20.139 6.289 ( 4.152 -11.461 3.511) 12.686 6.526 ( 6.322 1.733 1.728) 6.779 6.716 ( 5.149 4.028 1.585) 6.727 6.993 ( -7.231 0.617 -0.977) 7.323 7.106 ( -8.204 1.975 1.950) 8.661 7.753 ( -7.949 3.843 1.868) 9.025 7.814 ( -1.961 -6.629 -3.961) 7.967 8.245 ( 12.487 -0.655 -5.010) 13.471 9.038 ( -1.571 -2.866 -4.675) 5.704 9.167 ( 21.704 1.402 -1.261) 21.786 9.426 ( 5.221 6.684 9.441) 12.691 10.131 ( 8.359 1.360 0.343) 8.476 10.446 ( 0.292 -5.313 -1.798) 5.617 15.124 ( 8.450 -15.272 -2.858) 17.687 15.561 ( 5.947 -12.920 3.589) 14.669 ======================= Grid point 113 (53/93) ======================= q-point: (-0.62 -0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 3.052 -5.808 -8.194) 10.497 2.498 ( -0.617 0.719 1.564) 1.828 2.739 ( 8.819 -9.141 -0.183) 12.703 3.291 ( 3.473 -2.093 -13.541) 14.135 3.506 ( 7.748 -12.780 14.942) 21.134 3.804 ( 0.070 -7.656 5.884) 9.656 4.594 ( 5.713 -8.990 -14.192) 17.744 5.189 ( -0.070 1.040 9.241) 9.299 5.945 ( 11.143 -15.362 -1.086) 19.008 6.136 ( 11.573 -15.301 7.140) 20.470 6.541 ( -3.318 0.831 -6.784) 7.597 6.853 ( 1.712 -0.602 5.466) 5.760 7.011 ( -1.699 11.536 2.935) 12.024 7.142 ( -2.594 4.280 -0.021) 5.005 7.546 ( -7.809 -1.177 -5.547) 9.650 7.773 ( 3.669 -3.274 3.530) 6.053 8.419 ( 6.060 -0.875 -6.252) 8.751 8.862 ( -3.585 -3.876 1.355) 5.451 9.642 ( 17.267 -1.646 -3.474) 17.689 9.798 ( 17.052 0.486 5.984) 18.078 10.232 ( -0.518 -5.820 -1.183) 5.961 10.331 ( 2.785 -2.799 1.449) 4.206 14.921 ( 18.713 -26.688 -10.462) 34.233 15.459 ( 14.597 -17.308 13.220) 26.218 ======================= Grid point 115 (54/93) ======================= q-point: (-0.13 -0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 7.167 7.167 -17.287) 20.039 2.235 ( 2.381 2.381 -1.032) 3.522 2.438 ( 13.891 13.891 -4.598) 20.176 3.250 ( 6.333 6.333 3.052) 9.463 4.065 ( 7.652 7.652 2.589) 11.127 4.244 ( 7.299 7.299 -8.554) 13.406 4.278 ( -1.977 -1.977 12.953) 13.251 5.166 ( -5.632 -5.632 -6.078) 10.019 6.016 ( 1.236 1.236 -0.898) 1.965 6.222 ( 7.833 7.833 -5.047) 12.173 6.681 ( 11.555 11.555 2.133) 16.480 6.837 ( -14.161 -14.161 0.228) 20.028 6.887 ( -4.243 -4.243 -5.688) 8.268 7.300 ( 6.264 6.264 4.037) 9.735 7.682 ( 5.760 5.760 11.024) 13.706 8.052 ( -4.214 -4.214 11.677) 13.110 8.647 ( -0.493 -0.493 -7.588) 7.620 8.722 ( 17.132 17.132 4.933) 24.725 9.434 ( -4.580 -4.580 -13.062) 14.580 10.008 ( 9.100 9.100 -2.349) 13.082 10.452 ( 5.023 5.023 5.923) 9.250 10.565 ( 3.230 3.230 1.889) 4.943 15.064 ( 26.191 26.191 -4.151) 37.272 16.217 ( 7.560 7.560 6.753) 12.646 ======================= Grid point 116 (55/93) ======================= q-point: (-0.13 -0.12 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 4.287 4.287 -16.380) 17.466 2.242 ( -0.746 -0.746 -13.736) 13.777 2.992 ( 10.508 10.508 11.392) 18.725 3.405 ( 0.368 0.368 9.766) 9.780 4.164 ( -2.105 -2.105 4.385) 5.300 4.182 ( -1.637 -1.637 -2.842) 3.665 4.487 ( 7.378 7.378 -2.117) 10.647 4.954 ( -3.896 -3.896 -2.857) 6.206 5.871 ( -5.526 -5.526 -0.269) 7.819 6.169 ( -14.669 -14.669 -0.837) 20.762 6.780 ( 13.751 13.751 -5.227) 20.137 6.900 ( 5.130 5.130 -5.876) 9.336 7.119 ( 6.770 6.770 -1.438) 9.681 7.406 ( -1.633 -1.633 3.596) 4.273 7.901 ( 3.796 3.796 16.543) 17.392 7.978 ( -0.232 -0.232 10.627) 10.632 8.624 ( 0.170 0.170 -11.150) 11.153 8.952 ( -5.641 -5.641 -3.621) 8.761 9.631 ( 14.647 14.647 -4.431) 21.182 10.415 ( 7.911 7.911 -0.506) 11.199 10.499 ( -3.043 -3.043 4.114) 5.953 10.646 ( 0.736 0.736 0.817) 1.324 15.987 ( 17.244 17.244 -2.019) 24.470 16.495 ( 4.269 4.269 2.507) 6.537 ======================= Grid point 119 (56/93) ======================= q-point: (-0.13 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.179 ( -1.966 -1.966 -15.699) 15.944 2.179 ( 1.966 1.966 -15.699) 15.944 3.302 ( -4.676 -4.676 14.382) 15.829 3.302 ( 4.676 4.676 14.382) 15.829 4.128 ( -0.137 -0.137 -3.440) 3.446 4.128 ( 0.137 0.137 -3.440) 3.446 4.787 ( -5.465 -5.465 -0.117) 7.729 4.787 ( 5.465 5.465 -0.117) 7.729 5.762 ( -2.841 -2.841 -1.656) 4.346 5.762 ( 2.841 2.841 -1.656) 4.346 7.182 ( -5.939 -5.939 -2.351) 8.722 7.182 ( 5.939 5.939 -2.351) 8.722 7.199 ( -5.669 -5.669 -2.257) 8.328 7.199 ( 5.669 5.669 -2.257) 8.328 7.975 ( -0.049 -0.049 14.459) 14.459 7.975 ( 0.049 0.049 14.459) 14.459 8.718 ( -4.319 -4.319 -10.329) 12.000 8.718 ( 4.319 4.319 -10.329) 12.000 10.199 ( -10.914 -10.914 1.904) 15.551 10.199 ( 10.914 10.914 1.904) 15.551 10.622 ( -2.242 -2.242 0.011) 3.170 10.622 ( 2.242 2.242 0.011) 3.170 16.476 ( -5.837 -5.837 -0.013) 8.255 16.476 ( 5.837 5.837 -0.013) 8.255 ======================= Grid point 129 (57/93) ======================= q-point: (-0.35 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 0.000 -7.145 -11.651) 13.667 1.761 ( 0.000 -21.035 -15.494) 26.125 2.629 ( 0.000 3.799 -6.367) 7.414 2.929 ( 0.000 -20.055 -29.287) 35.495 3.106 ( 0.000 -19.678 1.315) 19.721 3.431 ( -0.000 -11.893 7.924) 14.291 3.771 ( -0.000 -21.524 5.022) 22.102 5.237 ( -0.000 -2.009 10.691) 10.878 5.546 ( -0.000 -4.470 9.200) 10.229 5.938 ( -0.000 -16.637 11.894) 20.452 6.511 ( 0.000 3.584 -6.526) 7.445 6.696 ( 0.000 -2.980 -5.178) 5.975 7.329 ( -0.000 1.371 -0.072) 1.373 7.383 ( 0.000 13.289 -3.285) 13.689 7.508 ( 0.000 -6.273 0.012) 6.273 7.846 ( 0.000 -3.580 -2.106) 4.154 8.472 ( -0.000 15.934 13.992) 21.206 8.721 ( 0.000 0.667 -9.588) 9.611 9.012 ( -0.000 1.869 3.811) 4.245 9.677 ( -0.000 -4.904 12.911) 13.811 10.131 ( 0.000 2.705 -2.675) 3.804 10.278 ( 0.000 -0.398 -3.067) 3.093 13.439 ( 0.000 -38.874 -16.314) 42.158 15.153 ( -0.000 -22.423 27.135) 35.200 ======================= Grid point 130 (58/93) ======================= q-point: ( 0.15 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 0.000 24.824 -0.000) 24.824 1.880 ( 0.000 23.972 -0.000) 23.972 2.221 ( 0.000 6.438 -0.000) 6.438 2.241 ( 0.000 0.969 -0.000) 0.969 3.599 ( 0.000 31.123 -0.000) 31.123 3.845 ( 0.000 8.902 -0.000) 8.902 4.472 ( 0.000 22.283 -0.000) 22.283 5.341 ( -0.000 -3.931 0.000) 3.931 6.040 ( 0.000 5.650 -0.000) 5.650 6.079 ( -0.000 -7.138 0.000) 7.138 6.283 ( 0.000 7.362 -0.000) 7.362 6.751 ( 0.000 2.130 -0.000) 2.130 7.184 ( -0.000 -6.412 0.000) 6.412 7.540 ( 0.000 10.737 -0.000) 10.737 7.664 ( 0.000 8.435 -0.000) 8.435 7.875 ( 0.000 3.847 -0.000) 3.847 8.185 ( -0.000 -11.759 0.000) 11.759 8.855 ( -0.000 -8.558 0.000) 8.558 9.043 ( -0.000 -4.028 0.000) 4.028 9.735 ( -0.000 -11.539 0.000) 11.539 10.013 ( -0.000 -1.774 0.000) 1.774 10.278 ( 0.000 10.843 -0.000) 10.843 13.938 ( 0.000 41.113 -0.000) 41.113 16.065 ( -0.000 -5.969 0.000) 5.969 ======================= Grid point 131 (59/93) ======================= q-point: ( 0.15 -0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( -12.674 11.051 -0.000) 16.816 2.189 ( -2.300 5.398 -0.000) 5.868 2.336 ( 7.653 15.078 -0.000) 16.909 2.773 ( 22.528 6.514 0.000) 23.450 4.030 ( 5.371 1.750 0.000) 5.648 4.104 ( -0.197 12.631 -0.000) 12.632 4.729 ( -10.319 10.070 -0.000) 14.418 5.247 ( -6.788 -0.132 -0.000) 6.789 5.982 ( 5.752 -1.087 0.000) 5.854 6.223 ( 3.022 7.764 -0.000) 8.332 6.448 ( 5.645 5.275 0.000) 7.726 6.862 ( 11.000 -3.997 0.000) 11.704 7.027 ( -3.646 -6.419 0.000) 7.382 7.478 ( -21.934 -8.965 -0.000) 23.695 7.550 ( -3.726 6.215 -0.000) 7.246 8.190 ( 16.448 6.947 0.000) 17.855 8.211 ( 11.162 -8.550 0.000) 14.060 8.707 ( -6.215 9.327 -0.000) 11.208 9.160 ( 15.894 -0.919 0.000) 15.920 9.476 ( -0.662 -10.488 0.000) 10.509 10.142 ( 12.560 -1.986 0.000) 12.716 10.499 ( 2.900 5.645 -0.000) 6.346 14.775 ( 10.344 26.503 -0.000) 28.450 15.988 ( 4.262 -5.087 0.000) 6.637 ======================= Grid point 132 (60/93) ======================= q-point: (-0.35 -0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 2.636 -2.636 -15.095) 15.549 1.443 ( 11.011 -11.011 -23.207) 27.947 2.507 ( 25.968 -25.968 -21.797) 42.706 2.813 ( 0.909 -0.909 -0.148) 1.294 2.892 ( -2.853 2.853 -9.491) 10.313 3.368 ( 9.313 -9.313 2.042) 13.327 3.467 ( 12.593 -12.593 8.136) 19.579 5.247 ( 0.770 -0.770 13.845) 13.888 5.542 ( 4.391 -4.391 9.600) 11.434 5.663 ( 7.758 -7.758 11.505) 15.898 6.532 ( -2.584 2.584 -7.909) 8.712 6.677 ( 3.724 -3.724 -4.027) 6.630 7.341 ( -1.964 1.964 -0.791) 2.888 7.439 ( 2.649 -2.649 1.294) 3.963 7.624 ( -4.728 4.728 -6.727) 9.485 7.727 ( -1.046 1.046 -2.085) 2.556 8.615 ( -12.696 12.696 16.960) 24.698 8.760 ( -3.224 3.224 -5.221) 6.932 9.193 ( 3.488 -3.488 1.081) 5.050 9.590 ( 6.564 -6.564 16.079) 18.566 10.178 ( 1.475 -1.475 -1.624) 2.644 10.250 ( 0.039 -0.039 -1.655) 1.656 12.979 ( 21.254 -21.254 -20.332) 36.288 14.829 ( 20.120 -20.120 27.942) 39.879 ======================= Grid point 134 (61/93) ======================= q-point: ( 0.15 -0.15 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( -4.220 4.934 -0.000) 6.493 2.134 ( -3.946 -0.404 -0.000) 3.966 2.894 ( 12.545 13.281 -0.000) 18.269 3.265 ( 15.489 1.423 0.000) 15.554 4.019 ( 2.264 -12.357 0.000) 12.562 4.090 ( -4.597 -5.641 0.000) 7.277 4.677 ( -7.569 9.684 -0.000) 12.291 5.051 ( -7.074 -1.544 -0.000) 7.241 6.336 ( 14.854 7.126 0.000) 16.476 6.374 ( -7.788 7.181 -0.000) 10.593 6.615 ( 7.143 -6.201 0.000) 9.459 6.773 ( -18.849 -9.456 -0.000) 21.088 6.942 ( 2.996 5.479 -0.000) 6.244 7.001 ( 9.928 -7.927 0.000) 12.705 7.667 ( 8.552 -1.511 0.000) 8.684 8.166 ( 5.396 -11.426 0.000) 12.636 8.348 ( -2.453 3.941 -0.000) 4.642 9.077 ( -9.305 -7.352 -0.000) 11.859 9.209 ( 16.356 17.401 -0.000) 23.881 9.773 ( 27.264 1.092 0.000) 27.286 10.351 ( 10.735 -2.706 0.000) 11.070 10.577 ( 0.510 -2.570 0.000) 2.620 15.435 ( 17.024 8.449 0.000) 19.005 16.003 ( 11.060 -10.043 0.000) 14.939 ======================= Grid point 135 (62/93) ======================= q-point: (-0.85 -0.15 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 0.089 2.218 -0.000) 2.220 2.040 ( -2.676 -1.499 -0.000) 3.067 3.345 ( 9.379 5.673 0.000) 10.961 3.460 ( 7.240 -5.059 0.000) 8.832 3.778 ( 4.798 -11.657 0.000) 12.606 3.846 ( -1.577 -8.697 0.000) 8.839 4.814 ( -0.343 8.327 -0.000) 8.334 4.936 ( -3.712 -0.067 -0.000) 3.712 6.174 ( -12.488 3.136 -0.000) 12.876 6.208 ( -13.178 -1.086 -0.000) 13.222 6.768 ( 11.751 -2.337 0.000) 11.982 6.811 ( 10.485 0.369 0.000) 10.492 7.029 ( 7.724 -6.028 0.000) 9.798 7.091 ( 2.312 -1.082 0.000) 2.553 7.824 ( 13.435 -5.367 0.000) 14.467 8.003 ( 4.790 -13.474 0.000) 14.300 8.447 ( 0.044 8.694 -0.000) 8.694 8.717 ( -11.312 -4.946 -0.000) 12.346 9.877 ( 16.880 11.108 0.000) 20.206 10.227 ( 13.134 -5.449 0.000) 14.219 10.418 ( -1.957 -6.477 0.000) 6.766 10.445 ( 5.515 -5.303 0.000) 7.651 15.832 ( 19.949 -7.423 0.000) 21.285 15.988 ( 14.240 -17.493 0.000) 22.556 ======================= Grid point 142 (63/93) ======================= q-point: ( 0.65 -0.15 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.262 ( 0.000 4.308 -0.000) 4.308 2.315 ( 0.000 9.107 0.000) 9.107 3.049 ( -0.000 -1.810 0.000) 1.810 3.117 ( 0.000 0.768 -0.000) 0.768 4.084 ( 0.000 0.873 -0.000) 0.873 4.161 ( 0.000 2.251 0.000) 2.251 4.533 ( 0.000 2.760 -0.000) 2.760 4.983 ( 0.000 -4.831 -0.000) 4.831 6.125 ( 0.000 -17.387 -0.000) 17.387 6.359 ( 0.000 -17.128 -0.000) 17.128 6.771 ( 0.000 11.567 0.000) 11.567 6.976 ( 0.000 11.278 0.000) 11.278 7.021 ( 0.000 11.125 -0.000) 11.125 7.202 ( 0.000 6.687 -0.000) 6.687 7.489 ( 0.000 3.078 -0.000) 3.078 7.877 ( -0.000 2.817 -0.000) 2.817 8.771 ( 0.000 2.361 0.000) 2.361 8.913 ( 0.000 -0.309 -0.000) 0.309 9.600 ( 0.000 12.189 -0.000) 12.189 10.247 ( 0.000 17.425 -0.000) 17.425 10.473 ( 0.000 -1.746 -0.000) 1.746 10.551 ( 0.000 5.045 -0.000) 5.045 15.865 ( 0.000 18.628 -0.000) 18.628 16.240 ( 0.000 14.551 -0.000) 14.551 ======================= Grid point 144 (64/93) ======================= q-point: ( 0.65 -0.15 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( -5.946 5.946 -12.754) 15.277 2.427 ( -2.472 2.472 13.664) 14.104 3.006 ( -1.865 1.865 15.591) 15.813 3.124 ( 1.422 -1.422 -12.001) 12.168 4.081 ( -2.530 2.530 -3.324) 4.884 4.183 ( -1.607 1.607 -3.464) 4.144 4.560 ( -4.320 4.320 4.533) 7.607 4.986 ( 5.250 -5.250 -0.213) 7.427 5.876 ( 5.713 -5.713 0.218) 8.082 6.164 ( 13.208 -13.208 -2.084) 18.794 6.874 ( -10.016 10.016 3.907) 14.694 7.094 ( -7.578 7.578 -4.112) 11.478 7.131 ( -5.743 5.743 12.247) 14.695 7.316 ( -0.111 0.111 -4.278) 4.281 7.575 ( -4.183 4.183 -10.522) 12.071 7.886 ( 0.664 -0.664 4.325) 4.426 8.792 ( -0.203 0.203 3.271) 3.283 8.869 ( -2.113 2.113 -10.544) 10.960 9.818 ( -6.558 6.558 11.110) 14.473 10.390 ( 1.568 -1.568 -5.197) 5.651 10.434 ( -7.200 7.200 1.269) 10.261 10.619 ( -1.594 1.594 -1.604) 2.767 16.047 ( -15.834 15.834 3.382) 22.647 16.421 ( -6.371 6.371 -4.092) 9.895 ======================= Grid point 153 (65/93) ======================= q-point: (-0.58 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 0.000 -7.124 -15.549) 17.104 2.468 ( -0.000 4.743 0.645) 4.787 2.600 ( 0.000 -4.731 -3.588) 5.938 3.108 ( -0.000 4.035 19.262) 19.680 3.773 ( -0.000 -9.685 2.245) 9.941 4.031 ( 0.000 -10.689 -5.171) 11.874 4.791 ( 0.000 -14.474 -7.672) 16.382 5.476 ( -0.000 -9.622 3.818) 10.352 5.622 ( -0.000 -6.185 3.408) 7.062 6.280 ( -0.000 -9.653 6.326) 11.542 6.401 ( 0.000 5.962 -2.333) 6.403 6.663 ( -0.000 4.897 0.754) 4.955 7.066 ( -0.000 1.478 0.285) 1.505 7.231 ( -0.000 -3.669 4.305) 5.657 7.828 ( 0.000 -6.930 0.173) 6.932 7.943 ( 0.000 6.953 -8.501) 10.982 8.003 ( 0.000 -0.427 -1.065) 1.147 8.887 ( -0.000 0.533 1.187) 1.301 9.073 ( 0.000 -1.104 -7.513) 7.594 9.386 ( -0.000 4.079 10.541) 11.303 10.031 ( 0.000 3.012 -0.695) 3.091 10.441 ( 0.000 -4.250 -1.644) 4.557 15.034 ( 0.000 -15.282 -2.003) 15.413 15.502 ( 0.000 -13.523 2.647) 13.780 ======================= Grid point 156 (66/93) ======================= q-point: (-0.58 -0.18 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 0.534 -5.907 -16.195) 17.247 2.465 ( 3.829 -7.329 -14.637) 16.811 2.597 ( 4.117 -1.985 12.956) 13.738 3.197 ( 5.080 -0.547 5.161) 7.262 3.453 ( -3.063 -16.150 5.159) 17.229 3.794 ( 1.645 -11.774 1.300) 11.960 4.451 ( 6.805 -19.314 -14.968) 25.365 5.179 ( -0.218 -7.222 9.204) 11.702 5.670 ( 13.396 -11.548 3.344) 17.999 6.008 ( 0.828 -14.927 7.483) 16.718 6.562 ( 1.966 2.222 -2.734) 4.035 6.795 ( 1.996 1.254 0.126) 2.360 7.094 ( -4.790 10.843 0.730) 11.877 7.207 ( -3.338 5.665 0.192) 6.578 7.672 ( -0.370 -6.383 -1.234) 6.512 7.815 ( -9.281 1.398 3.320) 9.955 8.252 ( 8.992 2.049 -7.950) 12.176 8.929 ( -2.337 -5.945 -1.728) 6.617 9.183 ( 21.828 0.402 0.234) 21.833 9.550 ( 7.028 2.330 6.924) 10.137 10.162 ( 4.620 1.483 0.062) 4.853 10.339 ( -1.396 -3.974 -1.499) 4.471 14.619 ( 9.723 -30.523 -10.721) 33.781 15.221 ( 7.552 -19.836 13.744) 25.286 ======================= Grid point 157 (67/93) ======================= q-point: (-0.58 -0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 2.655 -2.655 -14.880) 15.346 2.413 ( 9.667 -9.667 -21.745) 25.686 2.618 ( 0.654 -0.654 21.118) 21.138 3.190 ( 6.483 -6.483 -5.134) 10.508 3.278 ( 9.031 -9.031 5.069) 13.740 3.664 ( 5.702 -5.702 8.618) 11.802 4.322 ( 15.889 -15.889 -19.616) 29.827 5.144 ( 5.731 -5.731 14.133) 16.292 5.674 ( 9.880 -9.880 1.405) 14.044 5.825 ( 12.595 -12.595 8.089) 19.562 6.582 ( -2.624 2.624 -7.021) 7.941 6.811 ( 2.490 -2.490 3.761) 5.153 7.227 ( -4.634 4.634 -0.077) 6.554 7.262 ( -8.765 8.765 2.075) 12.568 7.565 ( -3.953 3.953 -4.899) 7.433 7.715 ( 1.946 -1.946 4.602) 5.362 8.386 ( 2.480 -2.480 -9.849) 10.455 8.815 ( 0.447 -0.447 2.318) 2.402 9.522 ( 9.874 -9.874 -2.999) 14.283 9.664 ( 12.019 -12.019 8.763) 19.123 10.206 ( -2.193 2.193 -1.823) 3.597 10.270 ( 2.710 -2.710 2.197) 4.417 14.359 ( 24.781 -24.781 -14.336) 37.864 15.071 ( 18.274 -18.274 18.519) 31.794 ======================= Grid point 173 (68/93) ======================= q-point: ( 0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( 0.000 15.998 -0.000) 15.998 2.281 ( 0.000 4.988 -0.000) 4.988 2.294 ( 0.000 1.152 -0.000) 1.152 2.313 ( 0.000 16.908 -0.000) 16.908 3.968 ( 0.000 2.357 -0.000) 2.357 4.109 ( 0.000 15.432 -0.000) 15.432 4.858 ( 0.000 13.633 -0.000) 13.633 5.332 ( 0.000 3.712 -0.000) 3.712 5.916 ( -0.000 -8.224 0.000) 8.224 6.160 ( 0.000 5.855 -0.000) 5.855 6.399 ( 0.000 3.401 -0.000) 3.401 6.737 ( -0.000 -3.107 0.000) 3.107 7.045 ( -0.000 -6.273 0.000) 6.273 7.770 ( 0.000 10.270 -0.000) 10.270 7.842 ( 0.000 7.895 -0.000) 7.895 7.867 ( -0.000 -18.244 0.000) 18.244 7.937 ( 0.000 1.651 -0.000) 1.651 8.812 ( 0.000 4.243 -0.000) 4.243 8.958 ( -0.000 -3.823 0.000) 3.823 9.502 ( -0.000 -10.133 0.000) 10.133 9.984 ( -0.000 -0.786 0.000) 0.786 10.464 ( 0.000 6.056 -0.000) 6.056 14.665 ( 0.000 27.320 -0.000) 27.320 15.947 ( -0.000 -5.680 0.000) 5.680 ======================= Grid point 174 (69/93) ======================= q-point: (-0.30 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 0.000 2.907 -21.649) 21.843 1.353 ( 0.000 -16.234 -20.572) 26.205 2.188 ( 0.000 -32.566 -27.276) 42.480 2.786 ( 0.000 3.494 -1.979) 4.015 2.984 ( 0.000 0.959 -8.031) 8.088 3.211 ( -0.000 -8.155 8.347) 11.670 3.352 ( -0.000 -17.260 5.393) 18.083 5.243 ( -0.000 2.188 15.898) 16.048 5.464 ( -0.000 -3.031 9.565) 10.034 5.606 ( -0.000 -13.690 11.872) 18.121 6.569 ( 0.000 1.851 -6.665) 6.917 6.626 ( 0.000 -3.155 -6.226) 6.980 7.360 ( -0.000 1.379 -0.026) 1.379 7.409 ( 0.000 -3.122 0.183) 3.128 7.643 ( 0.000 10.287 -4.895) 11.393 7.784 ( 0.000 -2.147 -2.227) 3.093 8.765 ( -0.000 12.386 11.833) 17.130 8.893 ( -0.000 14.921 5.442) 15.882 9.042 ( -0.000 0.977 4.437) 4.543 9.526 ( -0.000 -10.119 15.471) 18.487 10.176 ( 0.000 1.527 -3.190) 3.537 10.234 ( 0.000 -3.399 -1.719) 3.809 12.753 ( 0.000 -23.922 -23.080) 33.241 14.578 ( -0.000 -29.786 24.192) 38.373 ======================= Grid point 176 (70/93) ======================= q-point: ( 0.20 -0.20 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( -10.023 3.019 -0.000) 10.467 2.219 ( -3.591 -0.340 -0.000) 3.607 2.668 ( 8.134 14.334 -0.000) 16.481 2.880 ( 19.735 2.952 0.000) 19.954 3.964 ( 2.483 -7.735 0.000) 8.124 4.190 ( -4.066 -2.908 -0.000) 4.999 4.884 ( -10.473 4.408 -0.000) 11.363 5.248 ( -11.638 -0.988 -0.000) 11.680 6.002 ( 16.492 1.219 0.000) 16.537 6.372 ( 5.266 5.670 -0.000) 7.738 6.472 ( 6.540 -4.251 0.000) 7.800 6.738 ( 7.826 -6.304 0.000) 10.049 6.948 ( -1.741 0.725 -0.000) 1.886 7.239 ( -17.902 -12.084 -0.000) 21.598 7.665 ( -8.819 4.365 -0.000) 9.840 8.037 ( 6.896 -8.219 0.000) 10.728 8.283 ( 10.671 3.033 0.000) 11.093 8.994 ( 2.751 15.745 -0.000) 15.984 9.136 ( 15.098 -1.638 0.000) 15.187 9.292 ( 3.761 -7.028 0.000) 7.971 10.116 ( 10.426 -0.373 0.000) 10.433 10.545 ( 1.949 -1.138 0.000) 2.257 15.153 ( 9.414 8.997 0.000) 13.022 15.838 ( 4.641 -10.098 0.000) 11.114 ======================= Grid point 177 (71/93) ======================= q-point: (-0.80 -0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( -3.037 1.315 -0.000) 3.309 2.111 ( -3.999 -1.619 -0.000) 4.314 3.122 ( 11.086 7.963 0.000) 13.650 3.218 ( 14.946 -5.997 0.000) 16.104 3.719 ( 0.823 -14.959 0.000) 14.981 3.930 ( -5.465 -8.951 0.000) 10.488 4.846 ( -2.290 5.389 -0.000) 5.855 5.023 ( -5.306 -1.540 -0.000) 5.525 6.282 ( 11.610 -11.987 0.000) 16.688 6.344 ( 0.372 -11.533 0.000) 11.539 6.572 ( 4.488 3.718 0.000) 5.828 6.745 ( -7.326 6.045 -0.000) 9.499 6.859 ( 5.502 -4.308 0.000) 6.988 7.050 ( 1.018 4.581 -0.000) 4.693 7.632 ( 2.931 -1.000 0.000) 3.097 7.921 ( 3.217 -11.355 0.000) 11.802 8.444 ( 1.389 4.710 -0.000) 4.911 8.933 ( -8.807 -6.525 -0.000) 10.961 9.529 ( 15.014 12.632 0.000) 19.621 9.774 ( 27.623 -1.201 0.000) 27.649 10.299 ( 8.138 -2.403 0.000) 8.485 10.467 ( -1.204 -7.176 0.000) 7.276 15.431 ( 17.214 -8.526 0.000) 19.210 15.702 ( 11.552 -18.734 0.000) 22.009 ======================= Grid point 181 (72/93) ======================= q-point: ( 0.20 0.80 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( -0.905 0.677 0.000) 1.130 2.014 ( -0.677 0.905 0.000) 1.130 3.310 ( 8.769 -8.834 0.000) 12.448 3.310 ( 8.834 -8.769 0.000) 12.448 3.660 ( 1.652 -6.413 0.000) 6.622 3.660 ( 6.413 -1.652 0.000) 6.622 4.931 ( -1.361 0.802 0.000) 1.579 4.931 ( -0.802 1.361 0.000) 1.579 6.192 ( 3.556 -3.566 0.000) 5.036 6.192 ( 3.566 -3.556 0.000) 5.036 6.705 ( 2.704 -3.927 0.000) 4.768 6.705 ( 3.927 -2.704 0.000) 4.768 7.032 ( -3.354 -3.495 0.000) 4.844 7.032 ( 3.495 3.354 0.000) 4.844 7.744 ( 4.749 -7.314 0.000) 8.720 7.744 ( 7.314 -4.749 0.000) 8.720 8.631 ( -5.690 -0.796 0.000) 5.746 8.631 ( 0.796 5.690 0.000) 5.746 10.005 ( 2.924 -13.076 0.000) 13.399 10.005 ( 13.076 -2.924 0.000) 13.399 10.321 ( 4.006 -4.136 0.000) 5.758 10.321 ( 4.136 -4.006 0.000) 5.758 15.566 ( 18.271 -19.817 0.000) 26.955 15.566 ( 19.817 -18.271 0.000) 26.955 ======================= Grid point 186 (73/93) ======================= q-point: ( 0.70 -0.20 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.365 ( 0.000 4.993 -0.000) 4.993 2.443 ( 0.000 3.035 0.000) 3.035 3.036 ( 0.000 0.258 0.000) 0.258 3.097 ( 0.000 -1.965 -0.000) 1.965 4.120 ( 0.000 2.478 -0.000) 2.478 4.188 ( 0.000 0.223 0.000) 0.223 4.635 ( 0.000 6.604 -0.000) 6.604 4.903 ( 0.000 -3.836 -0.000) 3.836 5.835 ( 0.000 -9.079 -0.000) 9.079 6.002 ( 0.000 -14.910 -0.000) 14.910 6.988 ( 0.000 9.582 -0.000) 9.582 7.195 ( 0.000 8.263 0.000) 8.263 7.213 ( 0.000 6.173 -0.000) 6.173 7.275 ( 0.000 0.064 -0.000) 0.064 7.620 ( 0.000 7.783 -0.000) 7.783 7.875 ( 0.000 -2.887 -0.000) 2.887 8.796 ( 0.000 1.353 -0.000) 1.353 8.892 ( 0.000 -1.774 -0.000) 1.774 9.894 ( 0.000 14.464 -0.000) 14.464 10.370 ( 0.000 -7.326 0.000) 7.326 10.511 ( 0.000 8.316 -0.000) 8.316 10.630 ( 0.000 1.749 -0.000) 1.749 16.238 ( 0.000 15.703 -0.000) 15.703 16.473 ( 0.000 6.342 -0.000) 6.342 ======================= Grid point 199 (74/93) ======================= q-point: (-0.53 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 0.000 -5.933 -20.799) 21.629 2.406 ( 0.000 -13.138 -8.401) 15.594 2.556 ( -0.000 3.821 5.051) 6.333 3.137 ( -0.000 -2.062 13.460) 13.618 3.529 ( -0.000 -13.109 5.681) 14.287 3.749 ( 0.000 -15.726 -6.109) 16.871 4.369 ( 0.000 -24.180 -12.464) 27.203 5.201 ( -0.000 -14.744 8.235) 16.888 5.497 ( -0.000 -5.733 4.684) 7.403 6.017 ( -0.000 -15.042 9.731) 17.916 6.523 ( 0.000 5.407 -3.065) 6.215 6.775 ( 0.000 3.409 -0.814) 3.505 7.153 ( 0.000 9.577 -2.344) 9.860 7.257 ( -0.000 3.501 3.392) 4.874 7.664 ( 0.000 -8.117 -0.003) 8.117 7.962 ( 0.000 -3.074 -1.471) 3.408 8.117 ( 0.000 9.617 -4.209) 10.498 8.909 ( -0.000 1.307 2.107) 2.479 8.967 ( 0.000 -6.595 -3.401) 7.421 9.479 ( -0.000 1.776 6.956) 7.179 10.105 ( 0.000 3.847 -1.291) 4.057 10.355 ( 0.000 -3.248 -1.187) 3.458 14.517 ( 0.000 -31.827 -10.381) 33.477 15.144 ( -0.000 -21.069 13.465) 25.004 ======================= Grid point 200 (75/93) ======================= q-point: (-0.53 -0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( -0.054 -1.326 -21.081) 21.122 2.197 ( 9.326 -14.806 -17.041) 24.425 2.628 ( -0.502 2.703 13.982) 14.250 3.052 ( 6.671 -16.139 11.368) 20.838 3.173 ( -0.947 -6.944 -7.181) 10.034 3.542 ( 6.723 -12.030 4.795) 14.592 3.997 ( 13.019 -22.125 -21.066) 33.208 4.995 ( 6.477 -9.489 16.931) 20.461 5.478 ( 8.424 -6.475 4.753) 11.639 5.686 ( 1.602 -14.911 8.658) 17.317 6.621 ( -0.593 3.048 -4.622) 5.568 6.780 ( 0.195 -1.861 -0.515) 1.941 7.303 ( -2.370 4.242 -0.913) 4.944 7.372 ( -3.707 10.049 1.130) 10.770 7.583 ( 3.602 0.387 -1.248) 3.831 7.798 ( -8.022 -2.496 0.530) 8.418 8.333 ( 1.678 4.849 -6.135) 7.998 8.831 ( -1.369 -2.756 0.792) 3.177 9.186 ( 18.869 -0.133 2.563) 19.043 9.474 ( 5.360 -9.275 6.934) 12.760 10.200 ( 1.668 1.972 -0.648) 2.662 10.281 ( -2.144 -1.823 -0.006) 2.815 13.949 ( 13.454 -30.678 -16.346) 37.273 14.752 ( 11.035 -23.615 20.394) 33.096 ======================= Grid point 218 (76/93) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 0.000 0.000 -23.777) 23.777 1.165 ( 0.000 0.000 -23.777) 23.777 1.780 ( 0.000 0.000 -33.402) 33.402 2.826 ( 0.000 0.000 -4.770) 4.770 3.044 ( 0.000 0.000 -3.435) 3.435 3.121 ( -0.000 -0.000 8.414) 8.414 3.121 ( -0.000 -0.000 8.414) 8.414 5.293 ( -0.000 -0.000 19.331) 19.331 5.430 ( -0.000 -0.000 9.637) 9.637 5.430 ( -0.000 -0.000 9.637) 9.637 6.588 ( 0.000 0.000 -6.683) 6.683 6.588 ( 0.000 0.000 -6.683) 6.683 7.376 ( -0.000 -0.000 0.278) 0.278 7.376 ( -0.000 -0.000 0.278) 0.278 7.761 ( 0.000 0.000 -2.263) 2.263 7.761 ( 0.000 0.000 -2.263) 2.263 9.049 ( -0.000 -0.000 27.714) 27.714 9.052 ( -0.000 -0.000 4.651) 4.651 9.052 ( -0.000 -0.000 4.651) 4.651 9.313 ( -0.000 -0.000 16.142) 16.142 10.192 ( 0.000 0.000 -3.370) 3.370 10.192 ( 0.000 0.000 -3.370) 3.370 12.498 ( 0.000 0.000 -26.950) 26.950 14.180 ( -0.000 -0.000 10.981) 10.981 ======================= Grid point 219 (77/93) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( -0.000 -0.455 0.000) 0.455 2.282 ( -0.000 -2.057 0.000) 2.057 2.576 ( 0.000 7.941 -0.000) 7.941 2.579 ( 0.000 14.679 -0.000) 14.679 3.935 ( -0.000 -5.467 0.000) 5.467 4.236 ( -0.000 -1.899 0.000) 1.899 5.017 ( 0.000 1.213 -0.000) 1.213 5.454 ( 0.000 4.888 -0.000) 4.888 5.743 ( -0.000 -8.097 0.000) 8.097 6.289 ( 0.000 6.473 -0.000) 6.473 6.393 ( -0.000 -4.867 0.000) 4.867 6.653 ( -0.000 -3.521 0.000) 3.521 6.968 ( 0.000 0.194 -0.000) 0.194 7.470 ( -0.000 -17.801 0.000) 17.801 7.928 ( -0.000 -2.686 0.000) 2.686 7.950 ( 0.000 6.832 -0.000) 6.832 7.973 ( 0.000 4.272 -0.000) 4.272 8.894 ( -0.000 -2.072 0.000) 2.072 8.999 ( 0.000 12.252 -0.000) 12.252 9.312 ( -0.000 -8.312 0.000) 8.312 9.988 ( 0.000 1.293 -0.000) 1.293 10.520 ( -0.000 -0.525 0.000) 0.525 15.053 ( 0.000 9.144 -0.000) 9.144 15.793 ( -0.000 -10.003 0.000) 10.003 ======================= Grid point 220 (78/93) ======================= q-point: (-0.75 -0.25 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( -7.021 -0.569 -0.000) 7.045 2.193 ( -3.361 -1.907 -0.000) 3.864 2.871 ( 16.750 -4.116 0.000) 17.248 2.918 ( 7.478 9.225 -0.000) 11.875 3.730 ( -1.340 -13.823 0.000) 13.888 4.042 ( -4.482 -10.235 0.000) 11.173 4.891 ( -1.565 -4.267 0.000) 4.545 5.185 ( -10.578 -5.231 -0.000) 11.801 5.912 ( 19.805 -10.924 0.000) 22.618 6.240 ( 4.610 -13.932 0.000) 14.675 6.502 ( 4.778 4.600 0.000) 6.632 6.700 ( 4.144 3.781 0.000) 5.610 7.046 ( -12.181 -4.997 -0.000) 13.166 7.047 ( -0.403 7.179 -0.000) 7.191 7.736 ( -11.644 2.722 -0.000) 11.958 7.860 ( 2.605 -8.580 0.000) 8.966 8.332 ( 10.140 1.758 0.000) 10.292 9.060 ( -0.335 -6.099 0.000) 6.108 9.195 ( 20.950 -2.150 0.000) 21.061 9.307 ( 5.385 13.106 -0.000) 14.169 10.127 ( 7.386 1.293 0.000) 7.498 10.470 ( 0.530 -5.323 0.000) 5.350 15.144 ( 9.651 -9.622 0.000) 13.628 15.533 ( 4.647 -19.486 0.000) 20.033 ======================= Grid point 224 (79/93) ======================= q-point: (-0.75 -0.25 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( -1.763 1.373 -0.000) 2.235 2.076 ( -3.547 -1.389 -0.000) 3.810 3.041 ( 14.796 -9.712 0.000) 17.699 3.154 ( 6.727 -7.782 0.000) 10.286 3.485 ( 6.364 -4.133 0.000) 7.588 3.721 ( -3.389 -10.999 0.000) 11.509 4.877 ( 5.345 -2.575 0.000) 5.932 4.961 ( -0.886 -5.193 0.000) 5.268 5.971 ( 15.581 -15.690 0.000) 22.112 6.038 ( 8.659 -16.328 0.000) 18.482 6.644 ( 2.082 3.065 -0.000) 3.705 6.763 ( -4.520 -2.264 -0.000) 5.055 6.978 ( -0.454 12.173 -0.000) 12.181 7.140 ( -5.359 4.188 -0.000) 6.801 7.636 ( -0.914 1.059 -0.000) 1.399 7.718 ( 0.962 -7.311 0.000) 7.374 8.540 ( 5.695 4.506 0.000) 7.262 8.794 ( -6.667 -6.951 0.000) 9.632 9.705 ( 13.107 2.637 0.000) 13.370 9.709 ( 23.645 -5.224 0.000) 24.215 10.245 ( 3.942 -2.456 0.000) 4.645 10.317 ( -2.094 -6.089 0.000) 6.439 15.118 ( 19.693 -19.727 0.000) 27.874 15.232 ( 13.844 -25.265 0.000) 28.809 ======================= Grid point 233 (80/93) ======================= q-point: ( 0.75 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( -1.550 -1.550 -0.000) 2.192 2.447 ( 1.550 1.550 -0.000) 2.192 3.056 ( -1.090 -1.090 -0.000) 1.542 3.056 ( 1.090 1.090 -0.000) 1.542 4.170 ( -1.272 -1.272 -0.000) 1.798 4.170 ( 1.272 1.272 -0.000) 1.798 4.788 ( -4.793 -4.793 -0.000) 6.779 4.788 ( 4.793 4.793 -0.000) 6.779 5.786 ( -3.103 -3.103 -0.000) 4.388 5.786 ( 3.103 3.103 -0.000) 4.388 7.176 ( -5.058 -5.058 -0.000) 7.153 7.176 ( 5.058 5.058 -0.000) 7.153 7.288 ( -0.353 -0.353 0.000) 0.500 7.288 ( 0.353 0.353 0.000) 0.500 7.774 ( -4.304 -4.304 -0.000) 6.087 7.774 ( 4.304 4.304 -0.000) 6.087 8.842 ( -1.817 -1.817 -0.000) 2.570 8.842 ( 1.817 1.817 -0.000) 2.570 10.171 ( -7.748 -7.748 -0.000) 10.957 10.171 ( 7.748 7.748 -0.000) 10.957 10.621 ( -1.762 -1.762 -0.000) 2.491 10.621 ( 1.762 1.762 -0.000) 2.491 16.476 ( -4.103 -4.103 -0.000) 5.802 16.476 ( 4.103 4.103 -0.000) 5.802 ======================= Grid point 245 (81/93) ======================= q-point: (-0.48 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 0.000 -0.503 -24.892) 24.897 2.083 ( 0.000 -16.570 -12.471) 20.739 2.632 ( -0.000 3.373 9.610) 10.184 2.973 ( -0.000 -14.647 6.208) 15.908 3.247 ( -0.000 -13.130 7.938) 15.343 3.412 ( 0.000 -14.779 -8.825) 17.213 3.853 ( 0.000 -23.212 -17.015) 28.780 4.923 ( -0.000 -10.624 17.627) 20.581 5.382 ( -0.000 -5.076 5.318) 7.352 5.679 ( -0.000 -16.259 9.712) 18.939 6.621 ( 0.000 3.870 -3.377) 5.136 6.784 ( 0.000 -1.743 -2.517) 3.062 7.323 ( -0.000 2.554 0.467) 2.596 7.446 ( -0.000 15.678 -2.115) 15.820 7.508 ( 0.000 -6.387 -0.003) 6.387 7.890 ( 0.000 -3.396 -1.699) 3.798 8.327 ( -0.000 9.743 -0.849) 9.780 8.858 ( 0.000 -2.878 0.575) 2.935 8.935 ( -0.000 1.127 2.777) 2.997 9.419 ( -0.000 -7.235 6.743) 9.890 10.182 ( 0.000 3.282 -1.768) 3.728 10.305 ( 0.000 -1.988 0.227) 2.001 13.808 ( 0.000 -32.952 -16.675) 36.931 14.634 ( -0.000 -26.339 20.286) 33.246 ======================= Grid point 248 (82/93) ======================= q-point: (-0.48 -0.28 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( -1.716 1.716 -21.849) 21.984 1.909 ( 11.586 -11.586 -17.795) 24.189 2.689 ( -2.709 2.709 11.216) 11.852 2.707 ( 13.614 -13.614 3.074) 19.497 3.051 ( 4.467 -4.467 -3.747) 7.345 3.297 ( 11.149 -11.149 6.955) 17.233 3.604 ( 13.533 -13.533 -24.692) 31.241 4.830 ( 5.500 -5.500 24.063) 25.289 5.373 ( 5.123 -5.123 5.208) 8.923 5.432 ( 7.192 -7.192 8.172) 13.048 6.673 ( -1.532 1.532 -4.799) 5.265 6.741 ( 1.303 -1.303 -1.555) 2.412 7.361 ( -1.146 1.146 -0.998) 1.904 7.411 ( 1.241 -1.241 1.247) 2.153 7.732 ( -3.408 3.408 -2.941) 5.646 7.751 ( -2.839 2.839 -0.359) 4.032 8.436 ( -5.116 5.116 -1.087) 7.316 8.819 ( -1.173 1.173 2.130) 2.700 9.161 ( 7.113 -7.113 1.885) 10.234 9.221 ( 8.273 -8.273 13.568) 17.916 10.221 ( -0.501 0.501 -2.013) 2.134 10.270 ( -0.245 0.245 -0.158) 0.381 13.429 ( 17.399 -17.399 -20.223) 31.850 14.306 ( 16.822 -16.822 20.951) 31.700 ======================= Grid point 265 (83/93) ======================= q-point: (-0.70 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.226 ( -0.000 -2.708 0.000) 2.708 2.232 ( -0.000 -2.153 0.000) 2.153 2.640 ( -0.000 -1.882 0.000) 1.882 2.836 ( 0.000 9.616 -0.000) 9.616 3.749 ( -0.000 -11.863 0.000) 11.863 4.093 ( -0.000 -10.731 0.000) 10.731 4.906 ( -0.000 -11.430 0.000) 11.430 5.411 ( -0.000 -10.271 0.000) 10.271 5.583 ( -0.000 -7.119 0.000) 7.119 6.201 ( -0.000 -12.512 0.000) 12.512 6.427 ( 0.000 6.548 -0.000) 6.548 6.656 ( 0.000 4.555 -0.000) 4.555 7.054 ( 0.000 6.933 -0.000) 6.933 7.192 ( -0.000 -7.540 0.000) 7.540 7.826 ( -0.000 -6.794 0.000) 6.794 8.015 ( -0.000 -0.144 0.000) 0.144 8.070 ( 0.000 5.197 -0.000) 5.197 8.873 ( -0.000 -0.036 0.000) 0.036 9.136 ( -0.000 -8.734 0.000) 8.734 9.266 ( 0.000 11.826 -0.000) 11.826 10.039 ( 0.000 3.358 -0.000) 3.358 10.461 ( -0.000 -4.393 0.000) 4.393 15.041 ( -0.000 -10.062 0.000) 10.062 15.488 ( -0.000 -19.706 0.000) 19.706 ======================= Grid point 269 (84/93) ======================= q-point: (-0.70 -0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( -5.326 0.105 -0.000) 5.327 2.146 ( -2.646 -2.434 -0.000) 3.595 2.717 ( 15.149 -9.802 0.000) 18.043 3.027 ( 5.018 -0.338 0.000) 5.029 3.431 ( -0.933 -12.838 0.000) 12.872 3.784 ( -2.420 -13.933 0.000) 14.141 4.704 ( 9.613 -12.695 0.000) 15.924 5.001 ( -3.259 -13.222 0.000) 13.618 5.632 ( 14.887 -13.007 0.000) 19.769 5.917 ( 2.560 -16.195 0.000) 16.396 6.590 ( 2.697 4.005 -0.000) 4.829 6.793 ( 0.658 1.859 -0.000) 1.972 7.090 ( -7.779 10.144 -0.000) 12.784 7.202 ( -0.907 6.894 -0.000) 6.953 7.690 ( 1.735 -7.195 0.000) 7.401 7.786 ( -11.387 1.794 -0.000) 11.527 8.374 ( 9.962 3.020 0.000) 10.410 8.903 ( -3.511 -8.366 0.000) 9.073 9.168 ( 23.701 -0.961 0.000) 23.721 9.499 ( 6.082 4.007 0.000) 7.283 10.162 ( 3.529 1.927 0.000) 4.021 10.353 ( -1.087 -5.123 0.000) 5.237 14.784 ( 11.338 -23.152 0.000) 25.779 15.023 ( 5.990 -28.407 0.000) 29.032 ======================= Grid point 271 (85/93) ======================= q-point: ( 0.30 0.70 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( -1.348 1.281 0.000) 1.860 2.063 ( -1.281 1.348 0.000) 1.860 2.867 ( 9.496 -12.485 0.000) 15.686 2.867 ( 12.485 -9.496 0.000) 15.686 3.479 ( 2.109 -8.857 0.000) 9.104 3.479 ( 8.857 -2.109 0.000) 9.104 4.763 ( 9.958 -11.223 0.000) 15.004 4.763 ( 11.223 -9.958 0.000) 15.004 5.696 ( 10.241 -14.426 0.000) 17.692 5.696 ( 14.426 -10.241 0.000) 17.692 6.714 ( -2.156 -0.842 0.000) 2.315 6.714 ( 0.842 2.156 0.000) 2.315 7.233 ( -9.449 4.941 -0.000) 10.663 7.233 ( -4.941 9.449 -0.000) 10.663 7.648 ( -1.166 0.097 0.000) 1.171 7.648 ( -0.097 1.166 0.000) 1.171 8.638 ( -1.508 -4.510 0.000) 4.756 8.638 ( 4.510 1.508 0.000) 4.756 9.567 ( 7.804 -15.614 0.000) 17.456 9.567 ( 15.614 -7.804 0.000) 17.456 10.233 ( -1.231 -1.826 0.000) 2.202 10.233 ( 1.826 1.231 0.000) 2.202 14.693 ( 21.099 -22.191 0.000) 30.621 14.693 ( 22.191 -21.099 0.000) 30.621 ======================= Grid point 293 (86/93) ======================= q-point: (-0.43 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 0.000 2.547 -22.370) 22.515 1.764 ( 0.000 -12.409 -15.539) 19.885 2.552 ( 0.000 -17.445 -2.890) 17.682 2.734 ( -0.000 3.293 3.880) 5.089 3.012 ( -0.000 -8.494 8.874) 12.284 3.139 ( 0.000 -12.641 0.916) 12.674 3.465 ( 0.000 -12.319 -23.264) 26.324 4.773 ( -0.000 -3.905 26.657) 26.941 5.292 ( -0.000 -3.241 5.615) 6.483 5.380 ( -0.000 -11.083 7.469) 13.364 6.683 ( 0.000 1.959 -3.540) 4.046 6.733 ( 0.000 -2.485 -3.315) 4.143 7.361 ( -0.000 1.063 0.001) 1.063 7.406 ( 0.000 -3.282 0.113) 3.284 7.718 ( 0.000 8.920 -2.005) 9.142 7.831 ( 0.000 -2.073 -1.800) 2.746 8.514 ( -0.000 8.336 3.554) 9.062 8.861 ( -0.000 2.619 5.808) 6.371 8.954 ( -0.000 0.600 3.180) 3.236 9.196 ( -0.000 -13.244 10.706) 17.030 10.237 ( 0.000 1.833 -2.074) 2.768 10.267 ( 0.000 -1.281 -1.074) 1.672 13.246 ( 0.000 -18.868 -21.366) 28.505 14.119 ( -0.000 -20.254 19.079) 27.824 ======================= Grid point 313 (87/93) ======================= q-point: (-0.65 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( -0.000 -3.206 0.000) 3.206 2.194 ( 0.000 0.159 -0.000) 0.159 2.507 ( -0.000 -10.284 0.000) 10.284 2.970 ( 0.000 2.706 -0.000) 2.706 3.459 ( -0.000 -15.137 0.000) 15.137 3.812 ( -0.000 -15.515 0.000) 15.515 4.579 ( -0.000 -18.102 0.000) 18.102 5.060 ( -0.000 -21.347 0.000) 21.347 5.444 ( -0.000 -6.187 0.000) 6.187 5.899 ( -0.000 -15.748 0.000) 15.748 6.557 ( 0.000 5.635 -0.000) 5.635 6.783 ( 0.000 4.622 -0.000) 4.622 7.191 ( 0.000 8.153 -0.000) 8.153 7.209 ( 0.000 6.822 -0.000) 6.822 7.664 ( -0.000 -8.067 0.000) 8.067 7.980 ( -0.000 -2.891 0.000) 2.891 8.199 ( 0.000 7.716 -0.000) 7.716 8.884 ( 0.000 0.862 -0.000) 0.862 8.945 ( -0.000 -9.249 0.000) 9.249 9.440 ( 0.000 3.614 -0.000) 3.614 10.120 ( 0.000 4.142 -0.000) 4.142 10.363 ( -0.000 -4.363 0.000) 4.363 14.663 ( -0.000 -24.534 0.000) 24.534 14.965 ( -0.000 -29.590 0.000) 29.590 ======================= Grid point 315 (88/93) ======================= q-point: (-0.65 -0.35 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.094 ( -0.355 -2.698 0.000) 2.721 2.104 ( -3.807 -0.610 -0.000) 3.855 2.521 ( 15.775 -6.439 0.000) 17.038 2.847 ( -3.537 -14.752 0.000) 15.170 3.260 ( 8.880 -4.949 0.000) 10.166 3.475 ( 0.764 -15.198 0.000) 15.217 4.421 ( 15.753 -12.542 0.000) 20.136 4.633 ( 4.570 -20.479 0.000) 20.983 5.426 ( 9.521 -6.749 0.000) 11.670 5.586 ( 2.277 -14.780 0.000) 14.955 6.673 ( 1.411 3.819 -0.000) 4.071 6.783 ( -2.522 -1.779 -0.000) 3.087 7.320 ( -0.394 4.279 -0.000) 4.298 7.351 ( -6.353 9.351 -0.000) 11.305 7.599 ( 3.892 1.214 0.000) 4.076 7.795 ( -9.168 -1.045 -0.000) 9.227 8.476 ( 6.982 6.411 0.000) 9.479 8.730 ( -3.504 -7.496 0.000) 8.274 9.145 ( 20.105 -1.283 0.000) 20.146 9.433 ( 4.632 -10.557 0.000) 11.528 10.209 ( 0.592 2.517 -0.000) 2.586 10.275 ( -1.824 -2.086 0.000) 2.771 14.264 ( 14.939 -23.933 0.000) 28.213 14.396 ( 9.163 -29.629 0.000) 31.013 ======================= Grid point 340 (89/93) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 0.000 0.000 -16.883) 16.883 1.623 ( 0.000 0.000 -16.883) 16.883 2.343 ( 0.000 0.000 -17.984) 17.984 2.843 ( -0.000 -0.000 3.900) 3.900 2.918 ( -0.000 -0.000 9.067) 9.067 2.918 ( -0.000 -0.000 9.067) 9.067 3.345 ( 0.000 0.000 -24.375) 24.375 4.737 ( -0.000 -0.000 30.485) 30.485 5.257 ( -0.000 -0.000 5.701) 5.701 5.257 ( -0.000 -0.000 5.701) 5.701 6.703 ( 0.000 0.000 -3.596) 3.596 6.703 ( 0.000 0.000 -3.596) 3.596 7.371 ( -0.000 -0.000 0.181) 0.181 7.371 ( -0.000 -0.000 0.181) 0.181 7.809 ( 0.000 0.000 -1.829) 1.829 7.809 ( 0.000 0.000 -1.829) 1.829 8.638 ( -0.000 -0.000 8.708) 8.708 8.941 ( -0.000 -0.000 16.463) 16.463 8.960 ( -0.000 -0.000 3.314) 3.314 8.960 ( -0.000 -0.000 3.314) 3.314 10.256 ( 0.000 0.000 -2.179) 2.179 10.256 ( 0.000 0.000 -2.179) 2.179 13.047 ( 0.000 0.000 -22.888) 22.888 13.889 ( -0.000 -0.000 15.363) 15.363 ======================= Grid point 361 (90/93) ======================= q-point: (-0.60 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( -0.000 -5.062 0.000) 5.062 2.239 ( -0.000 -14.340 0.000) 14.340 2.248 ( 0.000 5.295 -0.000) 5.295 2.927 ( -0.000 -6.809 0.000) 6.809 3.143 ( -0.000 -14.283 0.000) 14.283 3.464 ( -0.000 -17.239 0.000) 17.239 4.231 ( -0.000 -13.290 0.000) 13.290 4.585 ( -0.000 -22.551 0.000) 22.551 5.322 ( -0.000 -5.310 0.000) 5.310 5.566 ( -0.000 -15.225 0.000) 15.225 6.659 ( 0.000 3.990 -0.000) 3.990 6.810 ( -0.000 -1.111 0.000) 1.111 7.317 ( 0.000 3.445 -0.000) 3.445 7.471 ( 0.000 15.402 -0.000) 15.402 7.508 ( -0.000 -6.431 0.000) 6.431 7.911 ( -0.000 -3.307 0.000) 3.307 8.390 ( 0.000 9.709 -0.000) 9.709 8.770 ( -0.000 -6.888 0.000) 6.888 8.903 ( 0.000 0.832 -0.000) 0.832 9.384 ( -0.000 -9.143 0.000) 9.143 10.202 ( 0.000 3.497 -0.000) 3.497 10.296 ( -0.000 -1.928 0.000) 1.928 14.103 ( -0.000 -26.223 0.000) 26.223 14.303 ( -0.000 -31.589 0.000) 31.589 ======================= Grid point 365 (91/93) ======================= q-point: ( 0.40 0.60 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 5.023 -5.117 0.000) 7.170 2.022 ( 5.117 -5.023 0.000) 7.170 2.545 ( -7.084 -10.339 0.000) 12.533 2.545 ( 10.339 7.084 0.000) 12.533 3.156 ( 6.498 -13.450 0.000) 14.938 3.156 ( 13.450 -6.498 0.000) 14.938 4.229 ( 9.731 -11.505 0.000) 15.068 4.229 ( 11.505 -9.731 0.000) 15.068 5.328 ( 3.179 -8.856 0.000) 9.409 5.328 ( 8.856 -3.179 0.000) 9.409 6.742 ( -2.101 -1.369 -0.000) 2.508 6.742 ( 1.369 2.101 -0.000) 2.508 7.384 ( -1.681 -1.554 0.000) 2.290 7.384 ( 1.554 1.681 0.000) 2.290 7.759 ( -8.527 -1.768 -0.000) 8.708 7.759 ( 1.768 8.527 -0.000) 8.708 8.609 ( -2.315 -0.819 0.000) 2.456 8.609 ( 0.819 2.315 0.000) 2.456 9.119 ( 1.179 -16.050 0.000) 16.093 9.119 ( 16.050 -1.179 0.000) 16.093 10.258 ( -1.517 0.382 0.000) 1.564 10.258 ( -0.382 1.517 0.000) 1.564 13.866 ( 15.442 -16.367 0.000) 22.501 13.866 ( 16.367 -15.442 0.000) 22.501 ======================= Grid point 411 (92/93) ======================= q-point: (-0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( -0.000 -8.333 0.000) 8.333 1.957 ( -0.000 -11.046 0.000) 11.046 2.422 ( 0.000 11.277 -0.000) 11.277 2.746 ( -0.000 -7.919 0.000) 7.919 2.892 ( -0.000 -8.851 0.000) 8.851 3.099 ( -0.000 -17.407 0.000) 17.407 4.052 ( -0.000 -4.322 0.000) 4.322 4.176 ( -0.000 -14.888 0.000) 14.888 5.229 ( -0.000 -3.342 0.000) 3.342 5.297 ( -0.000 -9.590 0.000) 9.590 6.722 ( 0.000 2.024 -0.000) 2.024 6.769 ( -0.000 -2.157 0.000) 2.157 7.361 ( 0.000 0.986 -0.000) 0.986 7.404 ( -0.000 -3.349 0.000) 3.349 7.739 ( 0.000 8.911 -0.000) 8.911 7.853 ( -0.000 -2.039 0.000) 2.039 8.570 ( 0.000 6.780 -0.000) 6.780 8.671 ( -0.000 -2.505 0.000) 2.505 8.916 ( 0.000 0.453 -0.000) 0.453 9.106 ( -0.000 -14.547 0.000) 14.547 10.260 ( 0.000 1.945 -0.000) 1.945 10.279 ( 0.000 0.001 -0.000) 0.001 13.660 ( -0.000 -14.581 0.000) 14.581 13.733 ( -0.000 -20.557 0.000) 20.557 ======================= Grid point 460 (93/93) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( 0.000 -0.000 0.000) 0.000 1.832 ( 0.000 -0.000 0.000) 0.000 2.661 ( 0.000 -0.000 0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 -0.000 0.000) 0.000 2.796 ( 0.000 -0.000 0.000) 0.000 4.013 ( 0.000 -0.000 0.000) 0.000 4.013 ( 0.000 0.000 0.000) 0.000 5.192 ( 0.000 -0.000 0.000) 0.000 5.192 ( 0.000 0.000 0.000) 0.000 6.743 ( 0.000 0.000 0.000) 0.000 6.743 ( 0.000 0.000 0.000) 0.000 7.369 ( 0.000 0.000 0.000) 0.000 7.369 ( 0.000 0.000 0.000) 0.000 7.831 ( 0.000 0.000 0.000) 0.000 7.831 ( 0.000 0.000 0.000) 0.000 8.649 ( 0.000 0.000 0.000) 0.000 8.649 ( 0.000 -0.000 0.000) 0.000 8.921 ( 0.000 -0.000 0.000) 0.000 8.921 ( 0.000 0.000 0.000) 0.000 10.281 ( 0.000 0.000 0.000) 0.000 10.281 ( 0.000 0.000 0.000) 0.000 13.509 ( 0.000 0.000 0.000) 0.000 13.509 ( 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 3/19200 10.0 3447.412 3447.412 2779.256 -0.000 -0.000 0.000 3/19200 20.0 461.124 461.124 277.480 -0.000 -0.000 0.000 3/19200 30.0 184.271 184.271 116.329 -0.000 -0.000 0.000 3/19200 40.0 101.850 101.850 69.004 -0.000 -0.000 0.000 3/19200 50.0 64.839 64.839 46.846 -0.000 -0.000 0.000 3/19200 60.0 45.353 45.353 34.344 -0.000 -0.000 0.000 3/19200 70.0 34.042 34.042 26.573 -0.000 -0.000 0.000 3/19200 80.0 26.940 26.940 21.420 -0.000 -0.000 0.000 3/19200 90.0 22.182 22.182 17.827 -0.000 -0.000 0.000 3/19200 100.0 18.823 18.823 15.217 -0.000 -0.000 0.000 3/19200 110.0 16.346 16.346 13.254 -0.000 -0.000 0.000 3/19200 120.0 14.454 14.454 11.734 -0.000 -0.000 0.000 3/19200 130.0 12.965 12.965 10.527 -0.000 -0.000 0.000 3/19200 140.0 11.765 11.765 9.548 -0.000 -0.000 0.000 3/19200 150.0 10.778 10.778 8.739 -0.000 -0.000 0.000 3/19200 160.0 9.950 9.950 8.061 -0.000 -0.000 0.000 3/19200 170.0 9.248 9.248 7.483 -0.000 -0.000 0.000 3/19200 180.0 8.642 8.642 6.986 -0.000 -0.000 0.000 3/19200 190.0 8.116 8.116 6.553 -0.000 -0.000 0.000 3/19200 200.0 7.652 7.652 6.173 -0.000 -0.000 0.000 3/19200 210.0 7.242 7.242 5.836 -0.000 -0.000 0.000 3/19200 220.0 6.875 6.875 5.535 -0.000 -0.000 0.000 3/19200 230.0 6.546 6.546 5.266 -0.000 -0.000 0.000 3/19200 240.0 6.248 6.248 5.022 -0.000 -0.000 0.000 3/19200 250.0 5.977 5.977 4.801 -0.000 -0.000 0.000 3/19200 260.0 5.729 5.729 4.599 -0.000 -0.000 0.000 3/19200 270.0 5.502 5.502 4.414 -0.000 -0.000 0.000 3/19200 280.0 5.293 5.293 4.244 -0.000 -0.000 0.000 3/19200 290.0 5.100 5.100 4.086 -0.000 -0.000 0.000 3/19200 300.0 4.921 4.921 3.941 -0.000 -0.000 0.000 3/19200 310.0 4.754 4.754 3.806 -0.000 -0.000 0.000 3/19200 320.0 4.598 4.598 3.680 -0.000 -0.000 0.000 3/19200 330.0 4.453 4.453 3.562 -0.000 -0.000 0.000 3/19200 340.0 4.317 4.317 3.452 -0.000 -0.000 0.000 3/19200 350.0 4.189 4.189 3.348 -0.000 -0.000 0.000 3/19200 360.0 4.068 4.068 3.251 -0.000 -0.000 0.000 3/19200 370.0 3.955 3.955 3.159 -0.000 -0.000 0.000 3/19200 380.0 3.848 3.848 3.073 -0.000 -0.000 0.000 3/19200 390.0 3.746 3.746 2.991 -0.000 -0.000 0.000 3/19200 400.0 3.650 3.650 2.913 -0.000 -0.000 0.000 3/19200 410.0 3.558 3.558 2.840 -0.000 -0.000 0.000 3/19200 420.0 3.472 3.472 2.770 -0.000 -0.000 0.000 3/19200 430.0 3.389 3.389 2.704 -0.000 -0.000 0.000 3/19200 440.0 3.310 3.310 2.640 -0.000 -0.000 0.000 3/19200 450.0 3.235 3.235 2.580 -0.000 -0.000 0.000 3/19200 460.0 3.164 3.164 2.522 -0.000 -0.000 0.000 3/19200 470.0 3.095 3.095 2.467 -0.000 -0.000 0.000 3/19200 480.0 3.029 3.029 2.415 -0.000 -0.000 0.000 3/19200 490.0 2.967 2.967 2.364 -0.000 -0.000 0.000 3/19200 500.0 2.906 2.906 2.316 -0.000 -0.000 0.000 3/19200 510.0 2.848 2.848 2.270 -0.000 -0.000 0.000 3/19200 520.0 2.793 2.793 2.225 -0.000 -0.000 0.000 3/19200 530.0 2.739 2.739 2.182 -0.000 -0.000 0.000 3/19200 540.0 2.688 2.688 2.141 -0.000 -0.000 0.000 3/19200 550.0 2.638 2.638 2.101 -0.000 -0.000 0.000 3/19200 560.0 2.591 2.591 2.063 -0.000 -0.000 0.000 3/19200 570.0 2.545 2.545 2.026 -0.000 -0.000 0.000 3/19200 580.0 2.500 2.500 1.991 -0.000 -0.000 0.000 3/19200 590.0 2.458 2.458 1.957 -0.000 -0.000 0.000 3/19200 600.0 2.416 2.416 1.924 -0.000 -0.000 0.000 3/19200 610.0 2.376 2.376 1.892 -0.000 -0.000 0.000 3/19200 620.0 2.337 2.337 1.861 -0.000 -0.000 0.000 3/19200 630.0 2.300 2.300 1.831 -0.000 -0.000 0.000 3/19200 640.0 2.264 2.264 1.802 -0.000 -0.000 0.000 3/19200 650.0 2.229 2.229 1.774 -0.000 -0.000 0.000 3/19200 660.0 2.195 2.195 1.746 -0.000 -0.000 0.000 3/19200 670.0 2.161 2.161 1.720 -0.000 -0.000 0.000 3/19200 680.0 2.129 2.129 1.694 -0.000 -0.000 0.000 3/19200 690.0 2.098 2.098 1.670 -0.000 -0.000 0.000 3/19200 700.0 2.068 2.068 1.645 -0.000 -0.000 0.000 3/19200 710.0 2.039 2.039 1.622 -0.000 -0.000 0.000 3/19200 720.0 2.010 2.010 1.599 -0.000 -0.000 0.000 3/19200 730.0 1.983 1.983 1.577 -0.000 -0.000 0.000 3/19200 740.0 1.956 1.956 1.556 -0.000 -0.000 0.000 3/19200 750.0 1.929 1.929 1.535 -0.000 -0.000 0.000 3/19200 760.0 1.904 1.904 1.514 -0.000 -0.000 0.000 3/19200 770.0 1.879 1.879 1.494 -0.000 -0.000 0.000 3/19200 780.0 1.855 1.855 1.475 -0.000 -0.000 0.000 3/19200 790.0 1.831 1.831 1.456 -0.000 -0.000 0.000 3/19200 800.0 1.808 1.808 1.438 -0.000 -0.000 0.000 3/19200 810.0 1.786 1.786 1.420 -0.000 -0.000 0.000 3/19200 820.0 1.764 1.764 1.403 -0.000 -0.000 0.000 3/19200 830.0 1.742 1.742 1.386 -0.000 -0.000 0.000 3/19200 840.0 1.722 1.722 1.369 -0.000 -0.000 0.000 3/19200 850.0 1.701 1.701 1.353 -0.000 -0.000 0.000 3/19200 860.0 1.681 1.681 1.337 -0.000 -0.000 0.000 3/19200 870.0 1.662 1.662 1.321 -0.000 -0.000 0.000 3/19200 880.0 1.643 1.643 1.306 -0.000 -0.000 0.000 3/19200 890.0 1.624 1.624 1.292 -0.000 -0.000 0.000 3/19200 900.0 1.606 1.606 1.277 -0.000 -0.000 0.000 3/19200 910.0 1.589 1.589 1.263 -0.000 -0.000 0.000 3/19200 920.0 1.571 1.571 1.249 -0.000 -0.000 0.000 3/19200 930.0 1.554 1.554 1.236 -0.000 -0.000 0.000 3/19200 940.0 1.538 1.538 1.222 -0.000 -0.000 0.000 3/19200 950.0 1.521 1.521 1.209 -0.000 -0.000 0.000 3/19200 960.0 1.505 1.505 1.197 -0.000 -0.000 0.000 3/19200 970.0 1.490 1.490 1.184 -0.000 -0.000 0.000 3/19200 980.0 1.475 1.475 1.172 -0.000 -0.000 0.000 3/19200 990.0 1.460 1.460 1.160 -0.000 -0.000 0.000 3/19200 1000.0 1.445 1.445 1.149 -0.000 -0.000 0.000 3/19200 Thermal conductivity related properties were written into "kappa-m21040.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:46:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|