----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:35:18]------------------------- 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 -2.843920690000000 2.843920690000000 5.933884665000000 b 2.843920690000000 -2.843920690000000 5.933884665000000 c 2.843920690000000 2.843920690000000 -5.933884665000000 Atomic positions (fractional): *1 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 *3 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 4 Pr 0.75000000000000 0.25000000000000 0.50000000000000 140.908 *5 S 0.76195069203819 0.76195069203819 0.00000000000000 32.065 6 S 0.51195069203819 0.01195069203819 0.50000000000000 32.065 7 S 0.23804930796181 0.23804930796181 0.00000000000000 32.065 8 S 0.98804930796181 0.48804930796181 0.50000000000000 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.687841379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.687841379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.867769330000000 Atomic positions (fractional): *1 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 2 3 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 4 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 2 *5 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 3 6 Pr 0.00000000000000 0.50000000000000 0.25000000000000 140.908 > 4 7 Pr 0.50000000000000 0.50000000000000 0.50000000000000 140.908 > 3 8 Pr 0.50000000000000 0.00000000000000 0.75000000000000 140.908 > 4 *9 S 0.50000000000000 0.50000000000000 0.26195069203819 32.065 > 5 10 S 0.00000000000000 0.50000000000000 0.01195069203819 32.065 > 6 11 S 0.00000000000000 0.00000000000000 0.23804930796181 32.065 > 7 12 S 0.00000000000000 0.50000000000000 0.48804930796181 32.065 > 8 13 S 0.00000000000000 0.00000000000000 0.76195069203819 32.065 > 5 14 S 0.50000000000000 0.00000000000000 0.51195069203819 32.065 > 6 15 S 0.50000000000000 0.50000000000000 0.73804930796181 32.065 > 7 16 S 0.50000000000000 0.00000000000000 0.98804930796181 32.065 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.063524139999998 0.000000000000000 0.000000000000000 b 0.000000000000000 17.063524139999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.867769330000000 Atomic positions (fractional): *1 Na 0.16666666666667 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 1 3 Na 0.83333333333333 0.00000000000000 0.25000000000000 22.990 > 1 4 Na 0.16666666666667 0.33333333333333 0.25000000000000 22.990 > 1 5 Na 0.50000000000000 0.33333333333333 0.25000000000000 22.990 > 1 6 Na 0.83333333333333 0.33333333333333 0.25000000000000 22.990 > 1 7 Na 0.16666666666667 0.66666666666667 0.25000000000000 22.990 > 1 8 Na 0.50000000000000 0.66666666666667 0.25000000000000 22.990 > 1 9 Na 0.83333333333333 0.66666666666667 0.25000000000000 22.990 > 1 10 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 2 11 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 2 12 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 2 13 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 2 14 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 2 15 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 2 16 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 2 17 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 2 18 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 2 19 Na 0.00000000000000 0.16666666666667 0.75000000000000 22.990 > 1 20 Na 0.33333333333333 0.16666666666667 0.75000000000000 22.990 > 1 21 Na 0.66666666666667 0.16666666666667 0.75000000000000 22.990 > 1 22 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 23 Na 0.33333333333333 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.66666666666667 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.00000000000000 0.83333333333333 0.75000000000000 22.990 > 1 26 Na 0.33333333333333 0.83333333333333 0.75000000000000 22.990 > 1 27 Na 0.66666666666667 0.83333333333333 0.75000000000000 22.990 > 1 28 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 2 29 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 2 30 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 2 31 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 2 32 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 2 33 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 2 34 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 2 35 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 2 36 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 2 *37 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 3 38 Pr 0.33333333333333 0.00000000000000 0.00000000000000 140.908 > 3 39 Pr 0.66666666666667 0.00000000000000 0.00000000000000 140.908 > 3 40 Pr 0.00000000000000 0.33333333333333 0.00000000000000 140.908 > 3 41 Pr 0.33333333333333 0.33333333333333 0.00000000000000 140.908 > 3 42 Pr 0.66666666666667 0.33333333333333 0.00000000000000 140.908 > 3 43 Pr 0.00000000000000 0.66666666666667 0.00000000000000 140.908 > 3 44 Pr 0.33333333333333 0.66666666666667 0.00000000000000 140.908 > 3 45 Pr 0.66666666666667 0.66666666666667 0.00000000000000 140.908 > 3 46 Pr 0.00000000000000 0.16666666666667 0.25000000000000 140.908 > 4 47 Pr 0.33333333333333 0.16666666666667 0.25000000000000 140.908 > 4 48 Pr 0.66666666666667 0.16666666666667 0.25000000000000 140.908 > 4 49 Pr 0.00000000000000 0.50000000000000 0.25000000000000 140.908 > 4 50 Pr 0.33333333333333 0.50000000000000 0.25000000000000 140.908 > 4 51 Pr 0.66666666666667 0.50000000000000 0.25000000000000 140.908 > 4 52 Pr 0.00000000000000 0.83333333333333 0.25000000000000 140.908 > 4 53 Pr 0.33333333333333 0.83333333333333 0.25000000000000 140.908 > 4 54 Pr 0.66666666666667 0.83333333333333 0.25000000000000 140.908 > 4 55 Pr 0.16666666666667 0.16666666666667 0.50000000000000 140.908 > 3 56 Pr 0.50000000000000 0.16666666666667 0.50000000000000 140.908 > 3 57 Pr 0.83333333333333 0.16666666666667 0.50000000000000 140.908 > 3 58 Pr 0.16666666666667 0.50000000000000 0.50000000000000 140.908 > 3 59 Pr 0.50000000000000 0.50000000000000 0.50000000000000 140.908 > 3 60 Pr 0.83333333333333 0.50000000000000 0.50000000000000 140.908 > 3 61 Pr 0.16666666666667 0.83333333333333 0.50000000000000 140.908 > 3 62 Pr 0.50000000000000 0.83333333333333 0.50000000000000 140.908 > 3 63 Pr 0.83333333333333 0.83333333333333 0.50000000000000 140.908 > 3 64 Pr 0.16666666666667 0.00000000000000 0.75000000000000 140.908 > 4 65 Pr 0.50000000000000 0.00000000000000 0.75000000000000 140.908 > 4 66 Pr 0.83333333333333 0.00000000000000 0.75000000000000 140.908 > 4 67 Pr 0.16666666666667 0.33333333333333 0.75000000000000 140.908 > 4 68 Pr 0.50000000000000 0.33333333333333 0.75000000000000 140.908 > 4 69 Pr 0.83333333333333 0.33333333333333 0.75000000000000 140.908 > 4 70 Pr 0.16666666666667 0.66666666666667 0.75000000000000 140.908 > 4 71 Pr 0.50000000000000 0.66666666666667 0.75000000000000 140.908 > 4 72 Pr 0.83333333333333 0.66666666666667 0.75000000000000 140.908 > 4 *73 S 0.16666666666667 0.16666666666667 0.26195069203819 32.065 > 5 74 S 0.50000000000000 0.16666666666667 0.26195069203819 32.065 > 5 75 S 0.83333333333333 0.16666666666667 0.26195069203819 32.065 > 5 76 S 0.16666666666667 0.50000000000000 0.26195069203819 32.065 > 5 77 S 0.50000000000000 0.50000000000000 0.26195069203819 32.065 > 5 78 S 0.83333333333333 0.50000000000000 0.26195069203819 32.065 > 5 79 S 0.16666666666667 0.83333333333333 0.26195069203819 32.065 > 5 80 S 0.50000000000000 0.83333333333333 0.26195069203819 32.065 > 5 81 S 0.83333333333333 0.83333333333333 0.26195069203819 32.065 > 5 82 S 0.00000000000000 0.16666666666667 0.01195069203819 32.065 > 6 83 S 0.33333333333333 0.16666666666667 0.01195069203819 32.065 > 6 84 S 0.66666666666667 0.16666666666667 0.01195069203819 32.065 > 6 85 S 0.00000000000000 0.50000000000000 0.01195069203819 32.065 > 6 86 S 0.33333333333333 0.50000000000000 0.01195069203819 32.065 > 6 87 S 0.66666666666667 0.50000000000000 0.01195069203819 32.065 > 6 88 S 0.00000000000000 0.83333333333333 0.01195069203819 32.065 > 6 89 S 0.33333333333333 0.83333333333333 0.01195069203819 32.065 > 6 90 S 0.66666666666667 0.83333333333333 0.01195069203819 32.065 > 6 91 S 0.00000000000000 0.00000000000000 0.23804930796181 32.065 > 7 92 S 0.33333333333333 0.00000000000000 0.23804930796181 32.065 > 7 93 S 0.66666666666667 0.00000000000000 0.23804930796181 32.065 > 7 94 S 0.00000000000000 0.33333333333333 0.23804930796181 32.065 > 7 95 S 0.33333333333333 0.33333333333333 0.23804930796181 32.065 > 7 96 S 0.66666666666667 0.33333333333333 0.23804930796181 32.065 > 7 97 S 0.00000000000000 0.66666666666667 0.23804930796181 32.065 > 7 98 S 0.33333333333333 0.66666666666667 0.23804930796181 32.065 > 7 99 S 0.66666666666667 0.66666666666667 0.23804930796181 32.065 > 7 100 S 0.00000000000000 0.16666666666667 0.48804930796181 32.065 > 8 101 S 0.33333333333333 0.16666666666667 0.48804930796181 32.065 > 8 102 S 0.66666666666667 0.16666666666667 0.48804930796181 32.065 > 8 103 S 0.00000000000000 0.50000000000000 0.48804930796181 32.065 > 8 104 S 0.33333333333333 0.50000000000000 0.48804930796181 32.065 > 8 105 S 0.66666666666667 0.50000000000000 0.48804930796181 32.065 > 8 106 S 0.00000000000000 0.83333333333333 0.48804930796181 32.065 > 8 107 S 0.33333333333333 0.83333333333333 0.48804930796181 32.065 > 8 108 S 0.66666666666667 0.83333333333333 0.48804930796181 32.065 > 8 109 S 0.00000000000000 0.00000000000000 0.76195069203819 32.065 > 5 110 S 0.33333333333333 0.00000000000000 0.76195069203819 32.065 > 5 111 S 0.66666666666667 0.00000000000000 0.76195069203819 32.065 > 5 112 S 0.00000000000000 0.33333333333333 0.76195069203819 32.065 > 5 113 S 0.33333333333333 0.33333333333333 0.76195069203819 32.065 > 5 114 S 0.66666666666667 0.33333333333333 0.76195069203819 32.065 > 5 115 S 0.00000000000000 0.66666666666667 0.76195069203819 32.065 > 5 116 S 0.33333333333333 0.66666666666667 0.76195069203819 32.065 > 5 117 S 0.66666666666667 0.66666666666667 0.76195069203819 32.065 > 5 118 S 0.16666666666667 0.00000000000000 0.51195069203819 32.065 > 6 119 S 0.50000000000000 0.00000000000000 0.51195069203819 32.065 > 6 120 S 0.83333333333333 0.00000000000000 0.51195069203819 32.065 > 6 121 S 0.16666666666667 0.33333333333333 0.51195069203819 32.065 > 6 122 S 0.50000000000000 0.33333333333333 0.51195069203819 32.065 > 6 123 S 0.83333333333333 0.33333333333333 0.51195069203819 32.065 > 6 124 S 0.16666666666667 0.66666666666667 0.51195069203819 32.065 > 6 125 S 0.50000000000000 0.66666666666667 0.51195069203819 32.065 > 6 126 S 0.83333333333333 0.66666666666667 0.51195069203819 32.065 > 6 127 S 0.16666666666667 0.16666666666667 0.73804930796181 32.065 > 7 128 S 0.50000000000000 0.16666666666667 0.73804930796181 32.065 > 7 129 S 0.83333333333333 0.16666666666667 0.73804930796181 32.065 > 7 130 S 0.16666666666667 0.50000000000000 0.73804930796181 32.065 > 7 131 S 0.50000000000000 0.50000000000000 0.73804930796181 32.065 > 7 132 S 0.83333333333333 0.50000000000000 0.73804930796181 32.065 > 7 133 S 0.16666666666667 0.83333333333333 0.73804930796181 32.065 > 7 134 S 0.50000000000000 0.83333333333333 0.73804930796181 32.065 > 7 135 S 0.83333333333333 0.83333333333333 0.73804930796181 32.065 > 7 136 S 0.16666666666667 0.00000000000000 0.98804930796181 32.065 > 8 137 S 0.50000000000000 0.00000000000000 0.98804930796181 32.065 > 8 138 S 0.83333333333333 0.00000000000000 0.98804930796181 32.065 > 8 139 S 0.16666666666667 0.33333333333333 0.98804930796181 32.065 > 8 140 S 0.50000000000000 0.33333333333333 0.98804930796181 32.065 > 8 141 S 0.83333333333333 0.33333333333333 0.98804930796181 32.065 > 8 142 S 0.16666666666667 0.66666666666667 0.98804930796181 32.065 > 8 143 S 0.50000000000000 0.66666666666667 0.98804930796181 32.065 > 8 144 S 0.83333333333333 0.66666666666667 0.98804930796181 32.065 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2242600 0.0000000 0.0000000 0.0000000 6.2242600 0.0000000 0.0000000 0.0000000 5.7261681 -------------------------- Born effective charges -------------------------- 1 Na 1.0932537 0.0000000 0.0000000 0.0000000 1.0932537 0.0000000 0.0000000 0.0000000 1.2096465 2 Na 1.0932537 0.0000000 0.0000000 0.0000000 1.0932537 0.0000000 0.0000000 0.0000000 1.2096465 3 Pr 4.4909479 0.0000000 0.0000000 0.0000000 4.4909479 0.0000000 0.0000000 0.0000000 3.8063426 4 Pr 4.4909479 0.0000000 0.0000000 0.0000000 4.4909479 0.0000000 0.0000000 0.0000000 3.8063426 5 S -4.0381722 0.0000000 0.0000000 0.0000000 -1.5460293 0.0000000 0.0000000 0.0000000 -2.5079945 6 S -1.5460293 0.0000000 0.0000000 0.0000000 -4.0381722 0.0000000 0.0000000 0.0000000 -2.5079945 7 S -1.5460293 0.0000000 0.0000000 0.0000000 -4.0381722 0.0000000 0.0000000 0.0000000 -2.5079945 8 S -4.0381722 0.0000000 0.0000000 0.0000000 -1.5460293 0.0000000 0.0000000 0.0000000 -2.5079945 ---------------------------------------------------------------------------- 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: 0.375 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.382 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:35:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:35:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [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 -2.843920690000000 2.843920690000000 5.933884665000000 b 2.843920690000000 -2.843920690000000 5.933884665000000 c 2.843920690000000 2.843920690000000 -5.933884665000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 3 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 4 Pr 0.75000000000000 0.25000000000000 0.50000000000000 140.908 5 S 0.76195069203819 0.76195069203819 0.00000000000000 32.065 6 S 0.51195069203819 0.01195069203819 0.50000000000000 32.065 7 S 0.23804930796181 0.23804930796181 0.00000000000000 32.065 8 S 0.98804930796181 0.48804930796181 0.50000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.063524139999998 0.000000000000000 0.000000000000000 b 0.000000000000000 17.063524139999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.867769330000000 Atomic positions (fractional): 1 Na 0.16666666666667 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 1 3 Na 0.83333333333333 0.00000000000000 0.25000000000000 22.990 > 1 4 Na 0.16666666666667 0.33333333333333 0.25000000000000 22.990 > 1 5 Na 0.50000000000000 0.33333333333333 0.25000000000000 22.990 > 1 6 Na 0.83333333333333 0.33333333333333 0.25000000000000 22.990 > 1 7 Na 0.16666666666667 0.66666666666667 0.25000000000000 22.990 > 1 8 Na 0.50000000000000 0.66666666666667 0.25000000000000 22.990 > 1 9 Na 0.83333333333333 0.66666666666667 0.25000000000000 22.990 > 1 10 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 10 11 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 10 12 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 10 13 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 10 14 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 10 15 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 10 16 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 10 17 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 10 18 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 10 19 Na 0.00000000000000 0.16666666666667 0.75000000000000 22.990 > 1 20 Na 0.33333333333333 0.16666666666667 0.75000000000000 22.990 > 1 21 Na 0.66666666666667 0.16666666666667 0.75000000000000 22.990 > 1 22 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 23 Na 0.33333333333333 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.66666666666667 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.00000000000000 0.83333333333333 0.75000000000000 22.990 > 1 26 Na 0.33333333333333 0.83333333333333 0.75000000000000 22.990 > 1 27 Na 0.66666666666667 0.83333333333333 0.75000000000000 22.990 > 1 28 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 10 29 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 10 30 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 10 31 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 10 32 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 10 33 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 10 34 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 10 35 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 10 36 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 10 37 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 37 38 Pr 0.33333333333333 0.00000000000000 0.00000000000000 140.908 > 37 39 Pr 0.66666666666667 0.00000000000000 0.00000000000000 140.908 > 37 40 Pr 0.00000000000000 0.33333333333333 0.00000000000000 140.908 > 37 41 Pr 0.33333333333333 0.33333333333333 0.00000000000000 140.908 > 37 42 Pr 0.66666666666667 0.33333333333333 0.00000000000000 140.908 > 37 43 Pr 0.00000000000000 0.66666666666667 0.00000000000000 140.908 > 37 44 Pr 0.33333333333333 0.66666666666667 0.00000000000000 140.908 > 37 45 Pr 0.66666666666667 0.66666666666667 0.00000000000000 140.908 > 37 46 Pr 0.00000000000000 0.16666666666667 0.25000000000000 140.908 > 46 47 Pr 0.33333333333333 0.16666666666667 0.25000000000000 140.908 > 46 48 Pr 0.66666666666667 0.16666666666667 0.25000000000000 140.908 > 46 49 Pr 0.00000000000000 0.50000000000000 0.25000000000000 140.908 > 46 50 Pr 0.33333333333333 0.50000000000000 0.25000000000000 140.908 > 46 51 Pr 0.66666666666667 0.50000000000000 0.25000000000000 140.908 > 46 52 Pr 0.00000000000000 0.83333333333333 0.25000000000000 140.908 > 46 53 Pr 0.33333333333333 0.83333333333333 0.25000000000000 140.908 > 46 54 Pr 0.66666666666667 0.83333333333333 0.25000000000000 140.908 > 46 55 Pr 0.16666666666667 0.16666666666667 0.50000000000000 140.908 > 37 56 Pr 0.50000000000000 0.16666666666667 0.50000000000000 140.908 > 37 57 Pr 0.83333333333333 0.16666666666667 0.50000000000000 140.908 > 37 58 Pr 0.16666666666667 0.50000000000000 0.50000000000000 140.908 > 37 59 Pr 0.50000000000000 0.50000000000000 0.50000000000000 140.908 > 37 60 Pr 0.83333333333333 0.50000000000000 0.50000000000000 140.908 > 37 61 Pr 0.16666666666667 0.83333333333333 0.50000000000000 140.908 > 37 62 Pr 0.50000000000000 0.83333333333333 0.50000000000000 140.908 > 37 63 Pr 0.83333333333333 0.83333333333333 0.50000000000000 140.908 > 37 64 Pr 0.16666666666667 0.00000000000000 0.75000000000000 140.908 > 46 65 Pr 0.50000000000000 0.00000000000000 0.75000000000000 140.908 > 46 66 Pr 0.83333333333333 0.00000000000000 0.75000000000000 140.908 > 46 67 Pr 0.16666666666667 0.33333333333333 0.75000000000000 140.908 > 46 68 Pr 0.50000000000000 0.33333333333333 0.75000000000000 140.908 > 46 69 Pr 0.83333333333333 0.33333333333333 0.75000000000000 140.908 > 46 70 Pr 0.16666666666667 0.66666666666667 0.75000000000000 140.908 > 46 71 Pr 0.50000000000000 0.66666666666667 0.75000000000000 140.908 > 46 72 Pr 0.83333333333333 0.66666666666667 0.75000000000000 140.908 > 46 73 S 0.16666666666667 0.16666666666667 0.26195069203819 32.065 > 73 74 S 0.50000000000000 0.16666666666667 0.26195069203819 32.065 > 73 75 S 0.83333333333333 0.16666666666667 0.26195069203819 32.065 > 73 76 S 0.16666666666667 0.50000000000000 0.26195069203819 32.065 > 73 77 S 0.50000000000000 0.50000000000000 0.26195069203819 32.065 > 73 78 S 0.83333333333333 0.50000000000000 0.26195069203819 32.065 > 73 79 S 0.16666666666667 0.83333333333333 0.26195069203819 32.065 > 73 80 S 0.50000000000000 0.83333333333333 0.26195069203819 32.065 > 73 81 S 0.83333333333333 0.83333333333333 0.26195069203819 32.065 > 73 82 S 0.00000000000000 0.16666666666667 0.01195069203819 32.065 > 82 83 S 0.33333333333333 0.16666666666667 0.01195069203819 32.065 > 82 84 S 0.66666666666667 0.16666666666667 0.01195069203819 32.065 > 82 85 S 0.00000000000000 0.50000000000000 0.01195069203819 32.065 > 82 86 S 0.33333333333333 0.50000000000000 0.01195069203819 32.065 > 82 87 S 0.66666666666667 0.50000000000000 0.01195069203819 32.065 > 82 88 S 0.00000000000000 0.83333333333333 0.01195069203819 32.065 > 82 89 S 0.33333333333333 0.83333333333333 0.01195069203819 32.065 > 82 90 S 0.66666666666667 0.83333333333333 0.01195069203819 32.065 > 82 91 S 0.00000000000000 0.00000000000000 0.23804930796181 32.065 > 91 92 S 0.33333333333333 0.00000000000000 0.23804930796181 32.065 > 91 93 S 0.66666666666667 0.00000000000000 0.23804930796181 32.065 > 91 94 S 0.00000000000000 0.33333333333333 0.23804930796181 32.065 > 91 95 S 0.33333333333333 0.33333333333333 0.23804930796181 32.065 > 91 96 S 0.66666666666667 0.33333333333333 0.23804930796181 32.065 > 91 97 S 0.00000000000000 0.66666666666667 0.23804930796181 32.065 > 91 98 S 0.33333333333333 0.66666666666667 0.23804930796181 32.065 > 91 99 S 0.66666666666667 0.66666666666667 0.23804930796181 32.065 > 91 100 S 0.00000000000000 0.16666666666667 0.48804930796181 32.065 > 100 101 S 0.33333333333333 0.16666666666667 0.48804930796181 32.065 > 100 102 S 0.66666666666667 0.16666666666667 0.48804930796181 32.065 > 100 103 S 0.00000000000000 0.50000000000000 0.48804930796181 32.065 > 100 104 S 0.33333333333333 0.50000000000000 0.48804930796181 32.065 > 100 105 S 0.66666666666667 0.50000000000000 0.48804930796181 32.065 > 100 106 S 0.00000000000000 0.83333333333333 0.48804930796181 32.065 > 100 107 S 0.33333333333333 0.83333333333333 0.48804930796181 32.065 > 100 108 S 0.66666666666667 0.83333333333333 0.48804930796181 32.065 > 100 109 S 0.00000000000000 0.00000000000000 0.76195069203819 32.065 > 73 110 S 0.33333333333333 0.00000000000000 0.76195069203819 32.065 > 73 111 S 0.66666666666667 0.00000000000000 0.76195069203819 32.065 > 73 112 S 0.00000000000000 0.33333333333333 0.76195069203819 32.065 > 73 113 S 0.33333333333333 0.33333333333333 0.76195069203819 32.065 > 73 114 S 0.66666666666667 0.33333333333333 0.76195069203819 32.065 > 73 115 S 0.00000000000000 0.66666666666667 0.76195069203819 32.065 > 73 116 S 0.33333333333333 0.66666666666667 0.76195069203819 32.065 > 73 117 S 0.66666666666667 0.66666666666667 0.76195069203819 32.065 > 73 118 S 0.16666666666667 0.00000000000000 0.51195069203819 32.065 > 82 119 S 0.50000000000000 0.00000000000000 0.51195069203819 32.065 > 82 120 S 0.83333333333333 0.00000000000000 0.51195069203819 32.065 > 82 121 S 0.16666666666667 0.33333333333333 0.51195069203819 32.065 > 82 122 S 0.50000000000000 0.33333333333333 0.51195069203819 32.065 > 82 123 S 0.83333333333333 0.33333333333333 0.51195069203819 32.065 > 82 124 S 0.16666666666667 0.66666666666667 0.51195069203819 32.065 > 82 125 S 0.50000000000000 0.66666666666667 0.51195069203819 32.065 > 82 126 S 0.83333333333333 0.66666666666667 0.51195069203819 32.065 > 82 127 S 0.16666666666667 0.16666666666667 0.73804930796181 32.065 > 91 128 S 0.50000000000000 0.16666666666667 0.73804930796181 32.065 > 91 129 S 0.83333333333333 0.16666666666667 0.73804930796181 32.065 > 91 130 S 0.16666666666667 0.50000000000000 0.73804930796181 32.065 > 91 131 S 0.50000000000000 0.50000000000000 0.73804930796181 32.065 > 91 132 S 0.83333333333333 0.50000000000000 0.73804930796181 32.065 > 91 133 S 0.16666666666667 0.83333333333333 0.73804930796181 32.065 > 91 134 S 0.50000000000000 0.83333333333333 0.73804930796181 32.065 > 91 135 S 0.83333333333333 0.83333333333333 0.73804930796181 32.065 > 91 136 S 0.16666666666667 0.00000000000000 0.98804930796181 32.065 > 100 137 S 0.50000000000000 0.00000000000000 0.98804930796181 32.065 > 100 138 S 0.83333333333333 0.00000000000000 0.98804930796181 32.065 > 100 139 S 0.16666666666667 0.33333333333333 0.98804930796181 32.065 > 100 140 S 0.50000000000000 0.33333333333333 0.98804930796181 32.065 > 100 141 S 0.83333333333333 0.33333333333333 0.98804930796181 32.065 > 100 142 S 0.16666666666667 0.66666666666667 0.98804930796181 32.065 > 100 143 S 0.50000000000000 0.66666666666667 0.98804930796181 32.065 > 100 144 S 0.83333333333333 0.66666666666667 0.98804930796181 32.065 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2242600 0.0000000 0.0000000 0.0000000 6.2242600 0.0000000 0.0000000 0.0000000 5.7261681 -------------------------- Born effective charges -------------------------- 1 Na 1.0932537 0.0000000 0.0000000 0.0000000 1.0932537 0.0000000 0.0000000 0.0000000 1.2096465 2 Na 1.0932537 0.0000000 0.0000000 0.0000000 1.0932537 0.0000000 0.0000000 0.0000000 1.2096465 3 Pr 4.4909479 0.0000000 0.0000000 0.0000000 4.4909479 0.0000000 0.0000000 0.0000000 3.8063426 4 Pr 4.4909479 0.0000000 0.0000000 0.0000000 4.4909479 0.0000000 0.0000000 0.0000000 3.8063426 5 S -4.0381722 0.0000000 0.0000000 0.0000000 -1.5460293 0.0000000 0.0000000 0.0000000 -2.5079945 6 S -1.5460293 0.0000000 0.0000000 0.0000000 -4.0381722 0.0000000 0.0000000 0.0000000 -2.5079945 7 S -1.5460293 0.0000000 0.0000000 0.0000000 -4.0381722 0.0000000 0.0000000 0.0000000 -2.5079945 8 S -4.0381722 0.0000000 0.0000000 0.0000000 -1.5460293 0.0000000 0.0000000 0.0000000 -2.5079945 ---------------------------------------------------------------------------- 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 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) 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 21:35:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:35:33]------------------------- 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 -2.843920690000000 2.843920690000000 5.933884665000000 b 2.843920690000000 -2.843920690000000 5.933884665000000 c 2.843920690000000 2.843920690000000 -5.933884665000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 3 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 4 Pr 0.75000000000000 0.25000000000000 0.50000000000000 140.908 5 S 0.76195069203819 0.76195069203819 0.00000000000000 32.065 6 S 0.51195069203819 0.01195069203819 0.50000000000000 32.065 7 S 0.23804930796181 0.23804930796181 0.00000000000000 32.065 8 S 0.98804930796181 0.48804930796181 0.50000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.063524139999998 0.000000000000000 0.000000000000000 b 0.000000000000000 17.063524139999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.867769330000000 Atomic positions (fractional): 1 Na 0.16666666666667 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 1 3 Na 0.83333333333333 0.00000000000000 0.25000000000000 22.990 > 1 4 Na 0.16666666666667 0.33333333333333 0.25000000000000 22.990 > 1 5 Na 0.50000000000000 0.33333333333333 0.25000000000000 22.990 > 1 6 Na 0.83333333333333 0.33333333333333 0.25000000000000 22.990 > 1 7 Na 0.16666666666667 0.66666666666667 0.25000000000000 22.990 > 1 8 Na 0.50000000000000 0.66666666666667 0.25000000000000 22.990 > 1 9 Na 0.83333333333333 0.66666666666667 0.25000000000000 22.990 > 1 10 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 10 11 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 10 12 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 10 13 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 10 14 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 10 15 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 10 16 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 10 17 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 10 18 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 10 19 Na 0.00000000000000 0.16666666666667 0.75000000000000 22.990 > 1 20 Na 0.33333333333333 0.16666666666667 0.75000000000000 22.990 > 1 21 Na 0.66666666666667 0.16666666666667 0.75000000000000 22.990 > 1 22 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 23 Na 0.33333333333333 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.66666666666667 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.00000000000000 0.83333333333333 0.75000000000000 22.990 > 1 26 Na 0.33333333333333 0.83333333333333 0.75000000000000 22.990 > 1 27 Na 0.66666666666667 0.83333333333333 0.75000000000000 22.990 > 1 28 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 10 29 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 10 30 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 10 31 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 10 32 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 10 33 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 10 34 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 10 35 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 10 36 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 10 37 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 37 38 Pr 0.33333333333333 0.00000000000000 0.00000000000000 140.908 > 37 39 Pr 0.66666666666667 0.00000000000000 0.00000000000000 140.908 > 37 40 Pr 0.00000000000000 0.33333333333333 0.00000000000000 140.908 > 37 41 Pr 0.33333333333333 0.33333333333333 0.00000000000000 140.908 > 37 42 Pr 0.66666666666667 0.33333333333333 0.00000000000000 140.908 > 37 43 Pr 0.00000000000000 0.66666666666667 0.00000000000000 140.908 > 37 44 Pr 0.33333333333333 0.66666666666667 0.00000000000000 140.908 > 37 45 Pr 0.66666666666667 0.66666666666667 0.00000000000000 140.908 > 37 46 Pr 0.00000000000000 0.16666666666667 0.25000000000000 140.908 > 46 47 Pr 0.33333333333333 0.16666666666667 0.25000000000000 140.908 > 46 48 Pr 0.66666666666667 0.16666666666667 0.25000000000000 140.908 > 46 49 Pr 0.00000000000000 0.50000000000000 0.25000000000000 140.908 > 46 50 Pr 0.33333333333333 0.50000000000000 0.25000000000000 140.908 > 46 51 Pr 0.66666666666667 0.50000000000000 0.25000000000000 140.908 > 46 52 Pr 0.00000000000000 0.83333333333333 0.25000000000000 140.908 > 46 53 Pr 0.33333333333333 0.83333333333333 0.25000000000000 140.908 > 46 54 Pr 0.66666666666667 0.83333333333333 0.25000000000000 140.908 > 46 55 Pr 0.16666666666667 0.16666666666667 0.50000000000000 140.908 > 37 56 Pr 0.50000000000000 0.16666666666667 0.50000000000000 140.908 > 37 57 Pr 0.83333333333333 0.16666666666667 0.50000000000000 140.908 > 37 58 Pr 0.16666666666667 0.50000000000000 0.50000000000000 140.908 > 37 59 Pr 0.50000000000000 0.50000000000000 0.50000000000000 140.908 > 37 60 Pr 0.83333333333333 0.50000000000000 0.50000000000000 140.908 > 37 61 Pr 0.16666666666667 0.83333333333333 0.50000000000000 140.908 > 37 62 Pr 0.50000000000000 0.83333333333333 0.50000000000000 140.908 > 37 63 Pr 0.83333333333333 0.83333333333333 0.50000000000000 140.908 > 37 64 Pr 0.16666666666667 0.00000000000000 0.75000000000000 140.908 > 46 65 Pr 0.50000000000000 0.00000000000000 0.75000000000000 140.908 > 46 66 Pr 0.83333333333333 0.00000000000000 0.75000000000000 140.908 > 46 67 Pr 0.16666666666667 0.33333333333333 0.75000000000000 140.908 > 46 68 Pr 0.50000000000000 0.33333333333333 0.75000000000000 140.908 > 46 69 Pr 0.83333333333333 0.33333333333333 0.75000000000000 140.908 > 46 70 Pr 0.16666666666667 0.66666666666667 0.75000000000000 140.908 > 46 71 Pr 0.50000000000000 0.66666666666667 0.75000000000000 140.908 > 46 72 Pr 0.83333333333333 0.66666666666667 0.75000000000000 140.908 > 46 73 S 0.16666666666667 0.16666666666667 0.26195069203819 32.065 > 73 74 S 0.50000000000000 0.16666666666667 0.26195069203819 32.065 > 73 75 S 0.83333333333333 0.16666666666667 0.26195069203819 32.065 > 73 76 S 0.16666666666667 0.50000000000000 0.26195069203819 32.065 > 73 77 S 0.50000000000000 0.50000000000000 0.26195069203819 32.065 > 73 78 S 0.83333333333333 0.50000000000000 0.26195069203819 32.065 > 73 79 S 0.16666666666667 0.83333333333333 0.26195069203819 32.065 > 73 80 S 0.50000000000000 0.83333333333333 0.26195069203819 32.065 > 73 81 S 0.83333333333333 0.83333333333333 0.26195069203819 32.065 > 73 82 S 0.00000000000000 0.16666666666667 0.01195069203819 32.065 > 82 83 S 0.33333333333333 0.16666666666667 0.01195069203819 32.065 > 82 84 S 0.66666666666667 0.16666666666667 0.01195069203819 32.065 > 82 85 S 0.00000000000000 0.50000000000000 0.01195069203819 32.065 > 82 86 S 0.33333333333333 0.50000000000000 0.01195069203819 32.065 > 82 87 S 0.66666666666667 0.50000000000000 0.01195069203819 32.065 > 82 88 S 0.00000000000000 0.83333333333333 0.01195069203819 32.065 > 82 89 S 0.33333333333333 0.83333333333333 0.01195069203819 32.065 > 82 90 S 0.66666666666667 0.83333333333333 0.01195069203819 32.065 > 82 91 S 0.00000000000000 0.00000000000000 0.23804930796181 32.065 > 91 92 S 0.33333333333333 0.00000000000000 0.23804930796181 32.065 > 91 93 S 0.66666666666667 0.00000000000000 0.23804930796181 32.065 > 91 94 S 0.00000000000000 0.33333333333333 0.23804930796181 32.065 > 91 95 S 0.33333333333333 0.33333333333333 0.23804930796181 32.065 > 91 96 S 0.66666666666667 0.33333333333333 0.23804930796181 32.065 > 91 97 S 0.00000000000000 0.66666666666667 0.23804930796181 32.065 > 91 98 S 0.33333333333333 0.66666666666667 0.23804930796181 32.065 > 91 99 S 0.66666666666667 0.66666666666667 0.23804930796181 32.065 > 91 100 S 0.00000000000000 0.16666666666667 0.48804930796181 32.065 > 100 101 S 0.33333333333333 0.16666666666667 0.48804930796181 32.065 > 100 102 S 0.66666666666667 0.16666666666667 0.48804930796181 32.065 > 100 103 S 0.00000000000000 0.50000000000000 0.48804930796181 32.065 > 100 104 S 0.33333333333333 0.50000000000000 0.48804930796181 32.065 > 100 105 S 0.66666666666667 0.50000000000000 0.48804930796181 32.065 > 100 106 S 0.00000000000000 0.83333333333333 0.48804930796181 32.065 > 100 107 S 0.33333333333333 0.83333333333333 0.48804930796181 32.065 > 100 108 S 0.66666666666667 0.83333333333333 0.48804930796181 32.065 > 100 109 S 0.00000000000000 0.00000000000000 0.76195069203819 32.065 > 73 110 S 0.33333333333333 0.00000000000000 0.76195069203819 32.065 > 73 111 S 0.66666666666667 0.00000000000000 0.76195069203819 32.065 > 73 112 S 0.00000000000000 0.33333333333333 0.76195069203819 32.065 > 73 113 S 0.33333333333333 0.33333333333333 0.76195069203819 32.065 > 73 114 S 0.66666666666667 0.33333333333333 0.76195069203819 32.065 > 73 115 S 0.00000000000000 0.66666666666667 0.76195069203819 32.065 > 73 116 S 0.33333333333333 0.66666666666667 0.76195069203819 32.065 > 73 117 S 0.66666666666667 0.66666666666667 0.76195069203819 32.065 > 73 118 S 0.16666666666667 0.00000000000000 0.51195069203819 32.065 > 82 119 S 0.50000000000000 0.00000000000000 0.51195069203819 32.065 > 82 120 S 0.83333333333333 0.00000000000000 0.51195069203819 32.065 > 82 121 S 0.16666666666667 0.33333333333333 0.51195069203819 32.065 > 82 122 S 0.50000000000000 0.33333333333333 0.51195069203819 32.065 > 82 123 S 0.83333333333333 0.33333333333333 0.51195069203819 32.065 > 82 124 S 0.16666666666667 0.66666666666667 0.51195069203819 32.065 > 82 125 S 0.50000000000000 0.66666666666667 0.51195069203819 32.065 > 82 126 S 0.83333333333333 0.66666666666667 0.51195069203819 32.065 > 82 127 S 0.16666666666667 0.16666666666667 0.73804930796181 32.065 > 91 128 S 0.50000000000000 0.16666666666667 0.73804930796181 32.065 > 91 129 S 0.83333333333333 0.16666666666667 0.73804930796181 32.065 > 91 130 S 0.16666666666667 0.50000000000000 0.73804930796181 32.065 > 91 131 S 0.50000000000000 0.50000000000000 0.73804930796181 32.065 > 91 132 S 0.83333333333333 0.50000000000000 0.73804930796181 32.065 > 91 133 S 0.16666666666667 0.83333333333333 0.73804930796181 32.065 > 91 134 S 0.50000000000000 0.83333333333333 0.73804930796181 32.065 > 91 135 S 0.83333333333333 0.83333333333333 0.73804930796181 32.065 > 91 136 S 0.16666666666667 0.00000000000000 0.98804930796181 32.065 > 100 137 S 0.50000000000000 0.00000000000000 0.98804930796181 32.065 > 100 138 S 0.83333333333333 0.00000000000000 0.98804930796181 32.065 > 100 139 S 0.16666666666667 0.33333333333333 0.98804930796181 32.065 > 100 140 S 0.50000000000000 0.33333333333333 0.98804930796181 32.065 > 100 141 S 0.83333333333333 0.33333333333333 0.98804930796181 32.065 > 100 142 S 0.16666666666667 0.66666666666667 0.98804930796181 32.065 > 100 143 S 0.50000000000000 0.66666666666667 0.98804930796181 32.065 > 100 144 S 0.83333333333333 0.66666666666667 0.98804930796181 32.065 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.2242600 0.0000000 0.0000000 0.0000000 6.2242600 0.0000000 0.0000000 0.0000000 5.7261681 -------------------------- Born effective charges -------------------------- 1 Na 1.0932537 0.0000000 0.0000000 0.0000000 1.0932537 0.0000000 0.0000000 0.0000000 1.2096465 2 Na 1.0932537 0.0000000 0.0000000 0.0000000 1.0932537 0.0000000 0.0000000 0.0000000 1.2096465 3 Pr 4.4909479 0.0000000 0.0000000 0.0000000 4.4909479 0.0000000 0.0000000 0.0000000 3.8063426 4 Pr 4.4909479 0.0000000 0.0000000 0.0000000 4.4909479 0.0000000 0.0000000 0.0000000 3.8063426 5 S -4.0381722 0.0000000 0.0000000 0.0000000 -1.5460293 0.0000000 0.0000000 0.0000000 -2.5079945 6 S -1.5460293 0.0000000 0.0000000 0.0000000 -4.0381722 0.0000000 0.0000000 0.0000000 -2.5079945 7 S -1.5460293 0.0000000 0.0000000 0.0000000 -4.0381722 0.0000000 0.0000000 0.0000000 -2.5079945 8 S -4.0381722 0.0000000 0.0000000 0.0000000 -1.5460293 0.0000000 0.0000000 0.0000000 -2.5079945 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 72 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.72, Number of G-points: 297, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 -0.000) 0.000 2.351 ( 0.000 0.000 -0.000) 0.000 2.807 ( -0.000 0.000 0.000) 0.000 3.067 ( 0.000 0.000 0.000) 0.000 3.160 ( -0.000 0.000 -0.000) 0.000 3.160 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 -0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.903 ( 0.000 0.000 -0.000) 0.000 5.648 ( 0.000 0.000 -0.000) 0.000 5.951 ( 0.000 0.000 0.000) 0.000 5.951 ( 0.000 0.000 -0.000) 0.000 6.045 ( 0.000 -0.000 0.000) 0.000 6.045 ( 0.000 0.000 0.000) 0.000 6.739 ( 0.000 0.000 0.000) 0.000 6.773 ( 0.000 0.000 -0.000) 0.000 6.773 ( -0.000 -0.000 0.000) 0.000 6.806 ( 0.000 0.000 -0.000) 0.000 6.833 ( 0.000 -0.000 -0.000) 0.000 7.182 ( 0.000 0.000 -0.000) 0.000 7.182 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 16.565 16.565 0.000) 23.427 0.964 ( 23.313 23.313 0.000) 32.969 1.417 ( 34.720 34.720 0.000) 49.102 2.395 ( 1.759 1.759 0.000) 2.487 2.631 ( 12.246 12.246 0.000) 17.318 2.836 ( 3.465 3.465 0.000) 4.900 2.941 ( -2.114 -2.114 0.000) 2.990 3.393 ( 5.779 5.779 0.000) 8.172 3.445 ( 12.934 12.934 0.000) 18.291 3.469 ( 11.885 11.885 0.000) 16.808 3.606 ( 4.462 4.462 0.000) 6.310 3.965 ( 4.457 4.457 0.000) 6.304 5.693 ( 1.635 1.635 0.000) 2.312 5.939 ( -0.801 -0.801 0.000) 1.133 6.015 ( -1.028 -1.028 0.000) 1.454 6.058 ( 0.502 0.502 0.000) 0.710 6.376 ( -3.415 -3.415 0.000) 4.830 6.472 ( -7.550 -7.550 0.000) 10.678 6.725 ( -1.151 -1.151 0.000) 1.627 6.850 ( 0.313 0.313 0.000) 0.443 6.851 ( 1.892 1.892 0.000) 2.675 7.211 ( 1.446 1.446 0.000) 2.045 7.620 ( 16.046 16.046 0.000) 22.692 9.659 ( -3.465 -3.465 0.000) 4.900 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 15.240 15.240 0.000) 21.552 1.770 ( 17.061 17.061 0.000) 24.128 2.472 ( 2.301 2.301 0.000) 3.253 2.640 ( 26.605 26.605 0.000) 37.625 2.945 ( 2.700 2.700 0.000) 3.819 3.095 ( 8.909 8.909 0.000) 12.599 3.125 ( 11.539 11.539 0.000) 16.318 3.457 ( -1.863 -1.863 0.000) 2.635 3.876 ( 9.718 9.718 0.000) 13.744 3.960 ( 11.844 11.844 0.000) 16.749 4.123 ( 20.359 20.359 0.000) 28.792 4.277 ( 9.063 9.063 0.000) 12.817 5.653 ( -4.401 -4.401 0.000) 6.224 5.855 ( -3.671 -3.671 0.000) 5.192 6.040 ( -2.291 -2.291 0.000) 3.240 6.082 ( 5.339 5.339 0.000) 7.550 6.216 ( -4.436 -4.436 0.000) 6.274 6.295 ( -0.909 -0.909 0.000) 1.286 6.717 ( -0.214 -0.214 0.000) 0.302 6.917 ( 1.056 1.056 0.000) 1.494 6.919 ( 4.943 4.943 0.000) 6.990 7.283 ( 2.035 2.035 0.000) 2.878 8.266 ( 16.097 16.097 0.000) 22.764 9.544 ( -1.746 -1.746 0.000) 2.469 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 11.877 11.877 0.000) 16.796 2.222 ( 5.890 5.890 0.000) 8.330 2.579 ( 3.268 3.268 0.000) 4.622 3.141 ( 3.309 3.309 0.000) 4.680 3.377 ( 2.103 2.103 0.000) 2.974 3.393 ( 11.709 11.709 0.000) 16.559 3.473 ( 9.967 9.967 0.000) 14.096 3.485 ( 6.795 6.795 0.000) 9.609 4.289 ( 3.588 3.588 0.000) 5.074 4.406 ( 17.010 17.010 0.000) 24.056 4.460 ( -1.000 -1.000 0.000) 1.415 4.916 ( 18.830 18.830 0.000) 26.630 5.459 ( -3.597 -3.597 0.000) 5.087 5.711 ( -2.947 -2.947 0.000) 4.167 5.883 ( -5.489 -5.489 0.000) 7.763 6.041 ( -4.563 -4.563 0.000) 6.453 6.351 ( 2.922 2.922 0.000) 4.132 6.362 ( 7.883 7.883 0.000) 11.149 6.701 ( 0.003 0.003 0.000) 0.004 6.901 ( -2.143 -2.143 0.000) 3.031 7.199 ( 7.381 7.381 0.000) 10.438 7.355 ( 1.575 1.575 0.000) 2.227 8.833 ( 12.622 12.622 0.000) 17.850 9.520 ( -0.172 -0.172 0.000) 0.243 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( 6.176 6.176 0.000) 8.734 2.304 ( -0.766 -0.766 0.000) 1.084 2.746 ( 5.551 5.551 0.000) 7.850 2.996 ( -6.553 -6.553 0.000) 9.268 3.651 ( 2.758 2.758 0.000) 3.900 3.658 ( 2.144 2.144 0.000) 3.031 3.741 ( 11.022 11.022 0.000) 15.588 3.841 ( 8.048 8.048 0.000) 11.381 4.204 ( -6.279 -6.279 0.000) 8.880 4.257 ( -7.505 -7.505 0.000) 10.613 5.074 ( 15.697 15.697 0.000) 22.199 5.459 ( 3.003 3.003 0.000) 4.247 5.499 ( 7.176 7.176 0.000) 10.148 5.599 ( -3.350 -3.350 0.000) 4.738 5.606 ( -5.775 -5.775 0.000) 8.167 5.845 ( -5.851 -5.851 0.000) 8.275 6.514 ( 5.517 5.517 0.000) 7.803 6.623 ( 4.740 4.740 0.000) 6.704 6.712 ( -0.184 -0.184 0.000) 0.260 6.747 ( -5.546 -5.546 0.000) 7.843 7.393 ( 2.220 2.220 0.000) 3.140 7.405 ( 0.894 0.894 0.000) 1.264 9.240 ( 8.153 8.153 0.000) 11.531 9.465 ( -3.325 -3.325 0.000) 4.702 ======================= Grid point 9 (6/75) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -0.000 -17.339 -8.692) 19.396 1.137 ( -0.000 -15.868 -17.505) 23.626 2.138 ( -0.000 -37.114 -3.793) 37.307 2.430 ( 0.000 -4.598 3.176) 5.588 2.637 ( -0.000 -6.445 -4.838) 8.059 2.984 ( 0.000 -6.834 3.030) 7.475 3.163 ( 0.000 -18.020 4.051) 18.470 3.178 ( 0.000 -5.789 4.854) 7.554 3.489 ( -0.000 -7.098 -4.350) 8.325 3.579 ( 0.000 -5.720 3.493) 6.702 3.835 ( -0.000 -20.372 -2.290) 20.501 4.192 ( 0.000 -20.801 7.916) 22.257 5.701 ( 0.000 2.580 -0.424) 2.615 5.898 ( 0.000 6.198 2.452) 6.666 6.031 ( -0.000 -3.045 -1.361) 3.335 6.127 ( -0.000 -3.582 0.125) 3.584 6.231 ( -0.000 8.130 -2.381) 8.472 6.366 ( 0.000 4.873 2.636) 5.540 6.679 ( 0.000 2.123 3.280) 3.907 6.788 ( -0.000 3.691 -0.809) 3.779 6.888 ( -0.000 -0.311 -1.937) 1.962 7.173 ( -0.000 1.309 -1.497) 1.989 7.944 ( -0.000 -24.735 -2.078) 24.823 9.402 ( 0.000 -2.454 15.288) 15.484 ======================= Grid point 10 (7/75) ======================= q-point: (-0.24 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 11.293 -11.293 -19.088) 24.888 1.063 ( 20.953 -20.953 -8.655) 30.870 1.536 ( 29.063 -29.063 -12.291) 42.900 2.411 ( 4.435 -4.435 -0.948) 6.343 2.572 ( 10.976 -10.976 5.184) 16.365 2.859 ( 1.209 -1.209 -0.808) 1.891 2.904 ( -1.374 1.374 3.382) 3.900 3.320 ( 11.710 -11.710 4.710) 17.217 3.427 ( 9.351 -9.351 6.046) 14.541 3.530 ( 7.452 -7.452 -5.057) 11.690 3.581 ( 8.100 -8.100 -0.697) 11.477 3.894 ( 5.221 -5.221 6.266) 9.684 5.738 ( -2.162 2.162 -4.050) 5.074 5.946 ( -1.260 1.260 -0.698) 1.914 6.008 ( -1.679 1.679 0.396) 2.407 6.055 ( 0.450 -0.450 0.337) 0.720 6.386 ( -4.579 4.579 0.067) 6.476 6.407 ( -5.411 5.411 4.888) 9.080 6.713 ( -0.274 0.274 1.183) 1.245 6.857 ( 1.594 -1.594 0.702) 2.361 6.923 ( -1.550 1.550 -5.741) 6.145 7.187 ( 1.324 -1.324 1.650) 2.496 7.644 ( 15.931 -15.931 -2.368) 22.654 9.318 ( 9.413 -9.413 23.529) 27.034 ======================= Grid point 12 (8/75) ======================= q-point: (-0.24 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 14.481 8.043 -8.077) 18.429 1.609 ( 10.703 23.240 -5.723) 26.218 2.481 ( 5.744 -0.098 0.719) 5.789 2.750 ( 7.761 13.008 1.360) 15.208 2.801 ( 1.831 6.593 -0.489) 6.860 3.184 ( 13.439 -1.148 -1.291) 13.550 3.267 ( 5.686 -1.128 6.299) 8.560 3.556 ( 3.127 -1.254 -5.146) 6.151 3.652 ( 12.401 15.870 4.620) 20.664 3.991 ( 14.615 15.149 -2.852) 21.242 4.299 ( 21.939 3.763 0.681) 22.270 4.567 ( 18.529 -2.249 3.736) 19.035 5.548 ( -12.215 -0.174 -1.524) 12.311 5.765 ( -9.864 -1.762 5.530) 11.445 6.006 ( 3.524 -2.971 -0.345) 4.622 6.163 ( 2.133 -1.530 0.067) 2.626 6.203 ( -1.887 -0.018 -0.727) 2.022 6.334 ( 4.086 0.069 0.507) 4.118 6.663 ( -2.810 2.578 0.156) 3.816 6.779 ( -3.293 8.573 -0.502) 9.198 6.925 ( 1.697 1.610 -0.447) 2.381 7.202 ( -0.491 4.541 -0.167) 4.570 8.449 ( 19.292 5.876 -2.485) 20.319 9.386 ( -4.110 1.985 5.926) 7.480 ======================= Grid point 13 (9/75) ======================= q-point: (-0.24 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( 9.368 8.597 -3.506) 13.190 2.156 ( 3.241 15.040 -1.886) 15.500 2.585 ( 3.389 1.788 -1.632) 4.165 2.961 ( -2.437 5.910 8.270) 10.453 3.118 ( 3.926 15.003 -0.486) 15.516 3.333 ( -4.291 8.938 -1.913) 10.097 3.399 ( 3.091 8.903 0.919) 9.469 3.591 ( 1.853 1.567 -3.230) 4.040 4.240 ( 8.476 14.416 1.057) 16.757 4.387 ( 4.984 2.426 -2.768) 6.196 4.759 ( 12.533 -1.432 0.948) 12.651 4.834 ( 7.171 11.751 0.093) 13.766 5.352 ( -5.721 3.505 -1.739) 6.931 5.533 ( -10.355 1.962 3.435) 11.085 5.937 ( -1.796 -6.228 -0.029) 6.482 6.095 ( -0.849 -6.204 0.116) 6.263 6.256 ( 2.393 3.951 1.601) 4.888 6.457 ( 6.797 0.062 2.038) 7.096 6.610 ( -4.551 1.496 -0.163) 4.793 6.969 ( 0.174 1.753 -2.259) 2.864 7.051 ( 1.710 14.274 0.353) 14.380 7.292 ( -0.312 4.629 -0.068) 4.640 8.885 ( 10.204 8.479 -1.588) 13.362 9.359 ( -5.817 5.128 1.976) 8.003 ======================= Grid point 14 (10/75) ======================= q-point: ( 0.76 -0.01 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 0.125 6.698 0.953) 6.767 2.364 ( 2.275 2.973 -5.307) 6.495 2.691 ( 2.638 3.933 2.076) 5.171 2.863 ( -6.592 -2.804 8.234) 10.914 3.357 ( -11.633 12.919 -1.887) 17.486 3.499 ( -7.724 12.663 -6.816) 16.324 3.631 ( 3.906 13.476 1.773) 14.142 3.795 ( 3.993 8.837 0.658) 9.720 4.262 ( -5.720 -6.555 -1.940) 8.914 4.343 ( -4.165 -3.901 -2.223) 6.124 4.993 ( -4.737 13.963 1.908) 14.868 5.068 ( -9.102 15.686 -0.616) 18.146 5.495 ( 1.272 3.277 -0.008) 3.516 5.543 ( 7.703 5.566 3.247) 10.043 5.743 ( -2.585 -8.126 -3.378) 9.172 5.935 ( -0.863 -7.224 -1.888) 7.517 6.340 ( -1.138 2.731 3.864) 4.866 6.530 ( -2.829 3.537 4.921) 6.688 6.629 ( 2.822 1.132 -0.324) 3.058 6.954 ( -0.449 -1.664 -3.965) 4.323 7.298 ( -1.077 8.231 0.211) 8.304 7.352 ( -1.680 3.089 -0.333) 3.532 9.145 ( -2.283 9.340 1.855) 9.792 9.351 ( -4.512 4.419 -2.477) 6.784 ======================= Grid point 20 (11/75) ======================= q-point: (-0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -0.000 -3.638 -2.081) 4.191 1.809 ( -0.000 -3.350 -4.239) 5.403 2.510 ( 0.000 -1.747 1.055) 2.041 2.639 ( 0.000 -0.134 0.208) 0.248 2.953 ( -0.000 -7.249 -7.315) 10.298 3.070 ( 0.000 4.399 10.276) 11.178 3.284 ( 0.000 -2.028 1.299) 2.408 3.735 ( -0.000 -1.501 -1.053) 1.834 3.797 ( -0.000 -11.644 -1.172) 11.703 4.074 ( -0.000 -6.770 -1.203) 6.876 4.628 ( 0.000 -15.437 4.054) 15.961 4.899 ( -0.000 -14.741 -2.736) 14.993 5.315 ( 0.000 12.052 -1.333) 12.126 5.405 ( 0.000 11.115 4.759) 12.091 6.174 ( -0.000 0.502 -1.003) 1.122 6.184 ( -0.000 -1.669 -1.361) 2.154 6.220 ( 0.000 -0.644 0.709) 0.958 6.414 ( -0.000 -4.265 -1.214) 4.435 6.563 ( 0.000 0.165 1.294) 1.305 6.603 ( 0.000 4.348 0.500) 4.376 6.939 ( -0.000 -0.929 -0.045) 0.930 7.151 ( -0.000 0.634 -0.440) 0.772 8.756 ( -0.000 -8.515 -2.316) 8.825 9.189 ( 0.000 1.427 3.216) 3.519 ======================= Grid point 21 (12/75) ======================= q-point: (-0.47 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( 14.148 -9.342 -6.191) 18.049 1.780 ( 13.240 -6.851 -9.371) 17.608 2.500 ( 3.384 -7.108 -1.953) 8.111 2.662 ( 6.779 -3.748 4.404) 8.911 2.853 ( 3.983 -5.260 -2.257) 6.974 3.099 ( 1.054 -6.457 8.763) 10.936 3.220 ( 2.677 -6.809 -0.136) 7.318 3.517 ( 6.956 -12.720 2.784) 14.762 3.713 ( 9.935 -9.266 -5.984) 14.845 4.033 ( 15.488 -15.719 -0.925) 22.087 4.219 ( -0.314 -22.802 7.539) 24.018 4.528 ( 0.747 -20.793 -1.184) 20.840 5.581 ( 0.635 10.820 -1.163) 10.901 5.650 ( 0.809 12.238 4.398) 13.030 6.033 ( -7.593 -3.108 -1.884) 8.418 6.152 ( -3.061 -2.227 1.407) 4.039 6.211 ( 0.083 1.990 -0.681) 2.105 6.342 ( 0.391 -4.436 -1.422) 4.675 6.656 ( 5.527 1.920 0.628) 5.885 6.775 ( 8.633 3.181 1.510) 9.323 6.937 ( 1.693 -0.858 -1.135) 2.211 7.206 ( 2.885 0.280 -0.213) 2.906 8.524 ( 5.666 -18.782 -4.479) 20.123 9.224 ( 3.280 -2.031 8.894) 9.695 ======================= Grid point 22 (13/75) ======================= q-point: (-0.47 -0.03 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 9.177 -9.177 -10.696) 16.818 1.966 ( 15.659 -15.659 -8.021) 23.553 2.383 ( 8.089 -8.089 -3.464) 11.953 2.732 ( 5.320 -5.320 10.918) 13.259 2.872 ( 3.514 -3.514 3.059) 5.835 2.975 ( 11.945 -11.945 0.196) 16.894 3.110 ( 12.496 -12.496 -7.070) 19.033 3.683 ( 2.756 -2.756 -0.147) 3.901 3.705 ( 15.159 -15.159 5.830) 22.217 3.878 ( 18.337 -18.337 8.196) 27.197 4.034 ( 10.999 -10.999 -3.458) 15.935 4.270 ( 14.278 -14.278 -0.383) 20.196 5.726 ( -3.839 3.839 -3.805) 6.629 5.802 ( -5.377 5.377 1.099) 7.682 5.916 ( -1.546 1.546 3.366) 4.014 6.044 ( 0.111 -0.111 2.309) 2.315 6.252 ( -1.222 1.222 -0.931) 1.963 6.280 ( 0.435 -0.435 -1.282) 1.422 6.736 ( 0.112 -0.112 -0.315) 0.352 6.896 ( 2.755 -2.755 2.648) 4.710 7.009 ( 2.583 -2.583 -3.746) 5.231 7.223 ( 2.503 -2.503 2.067) 4.100 8.365 ( 15.870 -15.870 -4.971) 22.988 9.233 ( 5.874 -5.874 11.945) 14.550 ======================= Grid point 25 (14/75) ======================= q-point: ( 0.53 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( -4.864 17.269 1.730) 18.024 1.859 ( -1.237 7.652 3.779) 8.624 2.601 ( -3.352 6.687 2.299) 7.825 2.679 ( 0.839 4.157 -3.462) 5.474 2.988 ( -7.102 4.032 4.869) 9.508 3.115 ( 3.567 5.832 -7.893) 10.442 3.292 ( -1.932 1.607 -0.542) 2.571 3.652 ( -2.253 -4.094 0.028) 4.673 3.946 ( -8.997 13.224 2.364) 16.168 4.257 ( -6.226 13.872 0.743) 15.224 4.620 ( -15.181 -0.024 -4.149) 15.738 4.879 ( -13.296 -1.964 2.479) 13.667 5.336 ( 11.255 2.162 1.438) 11.551 5.415 ( 10.371 1.175 -4.040) 11.192 6.083 ( -1.562 -9.164 0.765) 9.327 6.166 ( 0.087 -1.619 -0.478) 1.691 6.206 ( -0.505 0.803 0.425) 1.040 6.443 ( -5.037 0.810 0.628) 5.140 6.591 ( 4.151 1.462 -0.004) 4.401 6.732 ( 0.932 13.611 -0.594) 13.656 6.963 ( -1.066 2.014 0.148) 2.284 7.200 ( 0.184 4.323 0.089) 4.328 8.801 ( -8.406 4.521 2.313) 9.820 9.217 ( 1.593 2.935 -3.195) 4.621 ======================= Grid point 26 (15/75) ======================= q-point: ( 0.53 -0.03 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( -8.540 8.574 7.115) 14.038 2.157 ( -4.897 17.859 5.631) 19.355 2.546 ( -7.872 1.617 4.885) 9.405 2.784 ( -0.477 3.735 -9.911) 10.602 2.977 ( -7.640 8.533 -1.998) 11.627 3.202 ( -10.454 9.216 -3.920) 14.477 3.342 ( -6.870 9.905 3.105) 12.448 3.661 ( 1.340 8.729 0.234) 8.835 4.024 ( -14.734 16.800 2.138) 22.447 4.214 ( -13.437 3.254 -4.270) 14.469 4.341 ( -20.888 11.398 -1.433) 23.839 4.592 ( -16.578 8.234 1.415) 18.564 5.590 ( 9.084 -0.144 2.897) 9.536 5.653 ( 10.181 -0.866 -3.009) 10.651 5.910 ( -0.831 -4.118 -3.146) 5.249 6.073 ( -1.536 -4.524 -1.785) 5.100 6.232 ( 0.066 1.834 1.932) 2.665 6.334 ( -4.706 -0.228 1.462) 4.933 6.697 ( 3.701 -0.180 0.544) 3.745 6.945 ( -2.632 2.985 -1.590) 4.286 7.043 ( -0.995 11.197 2.074) 11.431 7.269 ( -1.756 3.307 -1.246) 3.946 8.685 ( -15.592 10.522 4.204) 19.274 9.311 ( -1.724 5.149 -7.526) 9.281 ======================= Grid point 29 (16/75) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 0.000 13.650 5.269) 14.632 1.445 ( 0.000 15.052 11.007) 18.647 2.511 ( -0.000 3.268 -2.669) 4.219 2.573 ( 0.000 8.988 -0.794) 9.023 2.749 ( 0.000 4.651 3.348) 5.731 3.239 ( 0.000 11.512 -0.298) 11.516 3.265 ( -0.000 2.933 -1.704) 3.392 3.462 ( -0.000 15.253 -8.697) 17.558 3.629 ( 0.000 6.592 1.496) 6.760 3.771 ( 0.000 15.274 4.298) 15.867 4.269 ( 0.000 22.030 1.392) 22.074 4.594 ( -0.000 18.914 -5.469) 19.689 5.549 ( -0.000 -13.001 1.338) 13.069 5.782 ( -0.000 -8.086 -8.447) 11.693 6.095 ( 0.000 3.372 1.338) 3.628 6.116 ( 0.000 -2.081 5.667) 6.037 6.197 ( 0.000 3.154 -0.380) 3.176 6.335 ( -0.000 1.695 -1.498) 2.262 6.634 ( -0.000 -2.481 -2.217) 3.327 6.702 ( -0.000 -4.908 0.594) 4.944 6.905 ( 0.000 1.329 0.767) 1.535 7.150 ( 0.000 -0.857 0.948) 1.278 8.392 ( 0.000 20.282 2.599) 20.448 9.367 ( -0.000 -4.605 -6.613) 8.058 ======================= Grid point 30 (17/75) ======================= q-point: ( 0.29 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( 11.568 10.456 2.743) 15.833 1.774 ( 15.221 6.274 3.444) 16.819 2.554 ( 1.247 2.255 1.237) 2.858 2.784 ( 10.689 -1.684 -4.755) 11.819 2.879 ( 7.338 3.989 4.119) 9.312 3.242 ( 0.884 -5.704 -2.997) 6.504 3.307 ( 2.137 0.675 -1.238) 2.560 3.627 ( -5.138 2.951 2.036) 6.265 3.958 ( 12.041 13.028 -3.317) 18.047 4.214 ( 13.520 7.080 3.339) 15.623 4.646 ( 3.119 9.730 0.987) 10.266 4.870 ( -3.630 12.311 -1.213) 12.892 5.297 ( 2.016 -9.575 1.775) 9.945 5.523 ( -0.847 -13.811 -4.982) 14.706 6.067 ( -6.145 2.103 0.387) 6.507 6.178 ( -1.491 -0.045 0.003) 1.491 6.210 ( 0.243 1.509 -1.051) 1.855 6.444 ( 1.589 6.124 -0.428) 6.341 6.591 ( 0.841 -4.178 0.021) 4.261 6.727 ( 12.765 -2.068 0.725) 12.952 6.958 ( 2.085 1.317 0.389) 2.497 7.196 ( 4.650 -0.060 0.255) 4.658 8.753 ( 4.724 11.007 1.889) 12.126 9.280 ( 2.616 -6.276 -2.435) 7.222 ======================= Grid point 31 (18/75) ======================= q-point: (-0.71 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 6.931 1.884 -2.163) 7.501 2.205 ( 14.099 2.415 1.460) 14.379 2.635 ( 2.333 1.653 2.354) 3.704 2.869 ( 3.826 -6.851 -9.617) 12.412 3.096 ( 12.042 -7.945 3.957) 14.959 3.225 ( 13.022 -5.379 5.429) 15.100 3.402 ( 9.249 -0.750 -0.546) 9.295 3.641 ( 4.714 2.254 0.298) 5.234 4.273 ( 10.028 -5.026 -0.944) 11.257 4.359 ( -1.054 -8.433 3.183) 9.075 4.708 ( 16.505 -15.462 -0.167) 22.617 4.883 ( -0.055 -4.773 -0.874) 4.853 5.415 ( 4.398 5.638 -0.426) 7.163 5.440 ( 4.422 8.150 -0.594) 9.292 5.901 ( -8.581 -1.882 0.999) 8.842 6.069 ( -6.221 -1.983 1.151) 6.630 6.283 ( 3.021 0.397 -2.216) 3.767 6.479 ( 1.021 -4.978 -2.253) 5.559 6.617 ( 0.719 5.808 -1.031) 5.942 6.943 ( 5.008 -2.618 3.247) 6.518 7.078 ( 11.791 0.868 -1.082) 11.872 7.281 ( 4.107 -0.947 0.380) 4.232 8.970 ( 8.226 -2.767 -1.643) 8.833 9.243 ( 5.620 -5.170 2.441) 8.017 ======================= Grid point 33 (19/75) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( 4.849 -4.849 -4.952) 8.459 2.387 ( 1.588 -1.588 6.182) 6.577 2.709 ( 3.051 -3.051 -6.875) 8.117 2.750 ( 2.366 -2.366 -4.313) 5.459 3.110 ( 12.648 -12.648 2.699) 18.090 3.291 ( 12.015 -12.015 7.971) 18.768 3.618 ( 7.505 -7.505 -3.651) 11.224 3.787 ( 4.641 -4.641 2.992) 7.213 4.140 ( 5.535 -5.535 1.145) 7.911 4.244 ( 5.744 -5.744 5.387) 9.747 4.719 ( 17.120 -17.120 -6.339) 25.027 4.848 ( 14.146 -14.146 0.393) 20.010 5.592 ( -3.673 3.673 0.040) 5.194 5.652 ( -3.285 3.285 -3.187) 5.634 5.732 ( -2.647 2.647 2.676) 4.601 5.938 ( -1.864 1.864 4.989) 5.642 6.315 ( 1.250 -1.250 -3.706) 4.106 6.434 ( 4.712 -4.712 -1.620) 6.857 6.700 ( -2.544 2.544 -3.358) 4.922 6.933 ( 1.361 -1.361 4.018) 4.455 7.246 ( 5.015 -5.015 -1.266) 7.205 7.299 ( 3.215 -3.215 1.284) 4.724 9.002 ( 10.380 -10.380 -5.115) 15.545 9.265 ( 5.460 -5.460 6.692) 10.218 ======================= Grid point 38 (20/75) ======================= q-point: ( 0.29 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( -14.979 9.378 13.390) 22.172 1.371 ( -13.326 26.891 7.714) 30.987 2.203 ( -28.735 7.149 0.485) 29.615 2.532 ( -9.718 9.005 4.958) 14.146 2.738 ( -5.214 10.843 -1.365) 12.109 2.932 ( -5.840 -2.684 -2.028) 6.740 3.047 ( -14.822 -2.557 -4.529) 15.708 3.461 ( -5.900 15.387 1.048) 16.513 3.563 ( -1.639 6.576 -4.010) 7.874 3.715 ( -12.282 13.798 0.970) 18.498 3.864 ( -20.662 3.491 0.068) 20.955 4.172 ( -20.324 -0.377 -5.108) 20.959 5.702 ( 3.250 -0.191 0.810) 3.355 5.907 ( 5.212 -1.227 -2.077) 5.743 5.961 ( -0.361 -1.621 -0.045) 1.661 6.104 ( -3.453 -2.151 -0.256) 4.076 6.277 ( 5.075 0.299 0.845) 5.154 6.320 ( 2.956 -3.204 -2.340) 4.947 6.700 ( 1.137 2.186 -0.595) 2.535 6.849 ( 3.287 4.791 1.229) 5.938 6.898 ( -0.843 1.049 1.207) 1.808 7.207 ( -0.215 3.067 -0.554) 3.124 8.034 ( -22.131 9.206 2.272) 24.077 9.421 ( -1.150 1.683 -12.762) 12.924 ======================= Grid point 40 (21/75) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 0.000 23.355 0.000) 23.355 0.461 ( 0.000 22.953 0.000) 22.953 1.129 ( 0.000 55.637 0.000) 55.637 2.385 ( 0.000 3.317 0.000) 3.317 2.469 ( 0.000 8.374 0.000) 8.374 2.842 ( 0.000 8.100 0.000) 8.100 3.027 ( -0.000 -2.449 -0.000) 2.449 3.184 ( 0.000 2.341 0.000) 2.341 3.258 ( 0.000 7.156 0.000) 7.156 3.385 ( 0.000 17.862 0.000) 17.862 3.597 ( 0.000 4.592 0.000) 4.592 3.986 ( 0.000 9.857 0.000) 9.857 5.674 ( 0.000 2.378 0.000) 2.378 5.969 ( 0.000 1.722 0.000) 1.722 6.011 ( -0.000 -3.411 -0.000) 3.411 6.068 ( 0.000 2.278 0.000) 2.278 6.374 ( -0.000 -7.173 -0.000) 7.173 6.570 ( -0.000 -11.104 -0.000) 11.104 6.757 ( -0.000 -1.529 -0.000) 1.529 6.813 ( -0.000 -1.168 -0.000) 1.168 6.835 ( 0.000 1.420 0.000) 1.420 7.174 ( -0.000 -0.771 -0.000) 0.771 7.459 ( 0.000 21.948 0.000) 21.948 9.701 ( -0.000 -3.985 -0.000) 3.985 ======================= Grid point 41 (22/75) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 10.623 19.476 0.000) 22.185 1.290 ( 30.379 14.292 -0.000) 33.573 2.228 ( 12.568 39.477 0.000) 41.429 2.445 ( 0.143 3.028 0.000) 3.031 2.760 ( 16.125 3.433 -0.000) 16.486 2.955 ( -3.102 4.217 0.000) 5.235 3.111 ( -3.381 19.473 0.000) 19.764 3.410 ( 9.075 -0.502 -0.000) 9.089 3.662 ( 17.464 13.237 -0.000) 21.914 3.667 ( 6.638 0.750 -0.000) 6.681 3.861 ( 6.597 22.581 0.000) 23.525 4.236 ( -3.054 19.759 0.000) 19.994 5.697 ( -0.747 -3.143 -0.000) 3.231 5.929 ( -4.704 -1.341 0.000) 4.891 5.973 ( 3.481 -0.982 -0.000) 3.617 6.107 ( -2.171 3.581 0.000) 4.188 6.262 ( 1.349 -6.563 -0.000) 6.700 6.350 ( -3.928 -3.850 0.000) 5.501 6.705 ( 0.601 -1.300 -0.000) 1.432 6.825 ( 4.254 -2.333 -0.000) 4.851 6.887 ( 1.781 1.611 -0.000) 2.402 7.214 ( 4.579 -0.610 -0.000) 4.619 8.010 ( 9.100 21.911 0.000) 23.726 9.574 ( -1.449 -5.354 -0.000) 5.547 ======================= Grid point 42 (23/75) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 11.742 14.956 0.000) 19.015 2.010 ( 17.376 8.802 -0.000) 19.478 2.524 ( 2.208 2.824 0.000) 3.585 2.940 ( 14.830 5.112 -0.000) 15.686 3.184 ( 18.358 4.203 -0.000) 18.833 3.190 ( 4.965 15.910 0.000) 16.667 3.394 ( 1.874 10.458 0.000) 10.625 3.398 ( -1.539 -3.037 -0.000) 3.405 4.038 ( 18.577 9.954 -0.000) 21.076 4.185 ( 7.620 10.795 0.000) 13.213 4.530 ( -4.278 13.698 0.000) 14.350 4.538 ( 17.918 20.424 0.000) 27.169 5.512 ( -1.716 -9.807 -0.000) 9.956 5.754 ( -2.436 -7.194 -0.000) 7.595 5.982 ( -4.067 -2.693 0.000) 4.878 6.138 ( -4.681 -3.010 0.000) 5.565 6.206 ( 5.578 5.335 -0.000) 7.718 6.337 ( 0.150 5.650 0.000) 5.652 6.688 ( 0.864 -2.861 -0.000) 2.989 6.932 ( -0.104 0.636 0.000) 0.644 7.002 ( 12.100 3.427 -0.000) 12.576 7.299 ( 4.247 -0.085 -0.000) 4.248 8.594 ( 11.117 16.361 0.000) 19.781 9.491 ( 2.428 -4.069 -0.000) 4.738 ======================= Grid point 43 (24/75) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 8.813 9.306 0.000) 12.817 2.285 ( 3.228 1.212 -0.000) 3.448 2.649 ( 4.384 3.842 -0.000) 5.829 3.104 ( -3.918 -5.414 -0.000) 6.683 3.447 ( 16.933 2.397 -0.000) 17.102 3.523 ( 10.868 -2.909 -0.000) 11.251 3.545 ( 8.003 4.099 -0.000) 8.992 3.663 ( 9.538 9.032 -0.000) 13.136 4.318 ( -4.315 -1.152 0.000) 4.466 4.400 ( -3.936 -2.809 0.000) 4.835 4.778 ( 11.402 17.443 0.000) 20.839 5.186 ( 17.597 4.154 -0.000) 18.081 5.414 ( 4.390 3.092 -0.000) 5.369 5.612 ( 1.605 -7.046 -0.000) 7.227 5.780 ( -8.641 -4.788 0.000) 9.879 5.969 ( -6.658 -3.071 0.000) 7.332 6.390 ( 6.381 1.911 -0.000) 6.661 6.541 ( 3.622 8.895 0.000) 9.605 6.651 ( 3.236 -5.383 -0.000) 6.281 6.884 ( -5.575 0.324 0.000) 5.584 7.290 ( 8.709 2.226 -0.000) 8.989 7.367 ( 2.950 -0.164 -0.000) 2.955 9.055 ( 10.099 9.345 -0.000) 13.760 9.466 ( 2.929 -5.426 -0.000) 6.166 ======================= Grid point 44 (25/75) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( -2.052 -2.685 0.000) 3.379 2.263 ( 2.685 2.052 0.000) 3.379 2.861 ( -5.944 -7.072 -0.000) 9.238 2.861 ( 7.072 5.944 -0.000) 9.238 3.589 ( 8.311 -8.324 -0.000) 11.763 3.589 ( 8.324 -8.311 -0.000) 11.763 3.888 ( -1.918 -6.748 -0.000) 7.015 3.888 ( 6.748 1.918 -0.000) 7.015 4.171 ( -5.159 0.476 0.000) 5.181 4.171 ( -0.476 5.159 0.000) 5.181 5.276 ( 0.388 -14.187 -0.000) 14.193 5.276 ( 14.187 -0.388 -0.000) 14.193 5.540 ( -1.577 0.243 0.000) 1.596 5.540 ( -0.243 1.577 0.000) 1.596 5.733 ( -8.351 -4.868 0.000) 9.667 5.733 ( 4.868 8.351 0.000) 9.667 6.558 ( 3.101 -6.493 0.000) 7.196 6.558 ( 6.493 -3.101 0.000) 7.196 6.748 ( -5.013 1.588 0.000) 5.259 6.748 ( -1.588 5.013 0.000) 5.259 7.396 ( 1.479 -2.186 -0.000) 2.639 7.396 ( 2.186 -1.479 -0.000) 2.639 9.347 ( -1.802 -7.792 -0.000) 7.997 9.347 ( 7.792 1.802 -0.000) 7.997 ======================= Grid point 50 (26/75) ======================= q-point: (-0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( -0.000 -15.960 -14.533) 21.586 0.845 ( -0.000 -14.704 -22.817) 27.144 1.284 ( -0.000 -44.396 -16.567) 47.386 2.348 ( 0.000 -3.375 3.425) 4.809 2.460 ( -0.000 -11.903 1.767) 12.033 2.877 ( 0.000 -0.342 0.533) 0.634 3.017 ( 0.000 1.496 1.632) 2.214 3.061 ( 0.000 -5.296 7.300) 9.019 3.359 ( 0.000 -14.234 4.945) 15.069 3.374 ( -0.000 -4.300 -6.588) 7.867 3.551 ( -0.000 -12.827 -0.209) 12.828 3.877 ( 0.000 -8.494 8.341) 11.905 5.774 ( -0.000 8.379 -5.799) 10.190 5.982 ( -0.000 -1.790 -1.245) 2.181 6.007 ( 0.000 4.064 0.297) 4.074 6.069 ( -0.000 -2.198 -0.061) 2.199 6.411 ( 0.000 11.000 0.598) 11.017 6.497 ( 0.000 7.400 3.992) 8.408 6.713 ( 0.000 1.283 3.870) 4.077 6.825 ( 0.000 -0.389 1.284) 1.342 6.918 ( -0.000 4.244 -6.671) 7.906 7.196 ( -0.000 0.932 -1.843) 2.066 7.470 ( -0.000 -22.253 -1.614) 22.311 9.167 ( 0.000 -26.067 29.003) 38.996 ======================= Grid point 53 (27/75) ======================= q-point: (-0.18 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 12.721 10.545 -7.324) 18.074 2.052 ( 7.895 17.626 -3.822) 19.688 2.504 ( 4.931 2.178 0.605) 5.424 2.956 ( 2.672 9.528 0.940) 9.940 3.038 ( 3.500 12.034 8.306) 15.035 3.229 ( 14.219 5.849 -0.670) 15.390 3.301 ( 9.132 6.851 0.287) 11.420 3.582 ( -0.657 3.797 -7.313) 8.266 4.017 ( 11.122 19.670 1.256) 22.632 4.209 ( 11.729 6.470 -1.853) 13.523 4.449 ( 19.290 5.571 5.624) 20.851 4.567 ( 16.329 8.867 -1.053) 18.611 5.534 ( -9.412 -1.494 -2.037) 9.745 5.721 ( -7.830 -2.379 2.837) 8.661 5.976 ( -2.423 -0.823 1.751) 3.100 6.097 ( 1.383 -5.259 1.867) 5.750 6.211 ( 1.094 2.652 -0.346) 2.889 6.329 ( 5.303 -0.251 0.505) 5.333 6.689 ( -3.147 0.445 -0.182) 3.184 6.948 ( 1.452 0.393 -0.959) 1.784 7.011 ( 2.632 12.446 -0.885) 12.752 7.292 ( 0.491 4.020 0.725) 4.114 8.617 ( 16.259 10.951 -2.205) 19.727 9.442 ( -2.362 3.307 4.517) 6.076 ======================= Grid point 54 (28/75) ======================= q-point: (-0.18 -0.07 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( 7.445 8.914 -3.297) 12.073 2.331 ( 1.517 3.927 -3.840) 5.698 2.629 ( 3.522 3.005 0.829) 4.703 2.976 ( -4.740 -2.648 9.899) 11.291 3.442 ( 9.260 15.418 0.815) 18.003 3.516 ( -2.309 10.418 -1.656) 10.798 3.641 ( 1.193 11.628 -3.102) 12.094 3.678 ( 3.669 6.933 -2.702) 8.296 4.314 ( 0.663 -5.296 0.422) 5.354 4.403 ( -2.197 -3.637 -0.044) 4.249 4.818 ( 16.885 12.640 -3.678) 21.410 5.161 ( 5.778 17.390 2.283) 18.467 5.425 ( 0.310 3.557 -1.177) 3.759 5.584 ( -6.679 2.583 2.541) 7.599 5.818 ( -5.162 -6.796 -2.988) 9.042 5.957 ( -1.363 -7.491 1.238) 7.714 6.347 ( 0.740 4.917 3.383) 6.014 6.457 ( 6.755 0.045 4.908) 8.350 6.667 ( -3.058 4.546 -0.804) 5.537 6.946 ( 0.865 -2.948 -3.841) 4.919 7.291 ( 2.058 8.669 -0.063) 8.910 7.366 ( 0.091 2.882 0.144) 2.887 9.069 ( 8.733 9.887 -1.241) 13.250 9.450 ( -4.326 3.231 1.472) 5.597 ======================= Grid point 55 (29/75) ======================= q-point: ( 0.82 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( -3.392 3.392 -1.221) 4.951 2.360 ( 2.126 -2.126 -5.807) 6.540 2.783 ( -0.994 0.994 5.896) 6.062 2.795 ( -0.348 0.348 5.171) 5.194 3.585 ( -9.934 9.934 -1.991) 14.189 3.690 ( -6.372 6.372 -5.826) 10.730 3.838 ( -3.630 3.630 3.180) 6.039 3.895 ( -0.726 0.726 0.941) 1.393 4.153 ( 2.168 -2.168 -0.309) 3.081 4.232 ( 4.410 -4.410 -2.995) 6.919 5.284 ( -10.032 10.032 0.144) 14.188 5.308 ( -8.797 8.797 -2.831) 12.759 5.512 ( 1.348 -1.348 -0.005) 1.906 5.600 ( 4.487 -4.487 -2.164) 6.705 5.631 ( -2.399 2.399 3.233) 4.686 5.804 ( 4.850 -4.850 -1.446) 7.010 6.397 ( -3.064 3.064 6.138) 7.514 6.536 ( 3.143 -3.143 9.459) 10.451 6.707 ( -5.897 5.897 -5.462) 9.968 6.905 ( 3.102 -3.102 -5.025) 6.670 7.394 ( -2.031 2.031 0.084) 2.873 7.398 ( -1.555 1.555 -0.141) 2.203 9.306 ( -5.072 5.072 1.769) 7.388 9.391 ( -0.717 0.717 -2.052) 2.289 ======================= Grid point 61 (30/75) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( -0.000 -9.697 -6.224) 11.522 1.690 ( -0.000 -8.397 -11.472) 14.217 2.446 ( 0.000 -4.533 2.967) 5.418 2.597 ( -0.000 -6.545 -1.871) 6.807 2.816 ( -0.000 -5.208 -3.471) 6.259 3.108 ( 0.000 -1.202 12.158) 12.217 3.205 ( 0.000 -5.931 3.770) 7.028 3.403 ( -0.000 -26.204 -3.554) 26.444 3.679 ( -0.000 -4.003 -3.091) 5.057 3.829 ( -0.000 -16.827 -1.352) 16.882 4.225 ( 0.000 -23.044 7.374) 24.195 4.523 ( -0.000 -21.982 -0.989) 22.004 5.574 ( 0.000 11.208 -0.638) 11.226 5.640 ( 0.000 11.830 4.730) 12.741 6.134 ( -0.000 -3.164 -2.228) 3.870 6.186 ( 0.000 -2.712 0.556) 2.769 6.208 ( -0.000 3.410 -2.152) 4.032 6.322 ( -0.000 -4.105 -1.437) 4.349 6.572 ( 0.000 0.759 3.439) 3.522 6.700 ( 0.000 4.521 1.125) 4.659 6.921 ( -0.000 -0.201 -1.042) 1.061 7.174 ( -0.000 1.578 -1.181) 1.971 8.468 ( -0.000 -19.924 -4.480) 20.421 9.192 ( 0.000 -2.476 9.382) 9.703 ======================= Grid point 62 (31/75) ======================= q-point: (-0.42 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 15.536 -9.954 -10.118) 21.043 1.601 ( 14.016 -11.463 -12.796) 22.172 2.273 ( 2.309 -17.946 -4.883) 18.741 2.537 ( 13.412 -6.960 4.280) 15.705 2.776 ( 4.877 -9.061 -3.866) 10.992 2.869 ( -1.739 -11.631 4.676) 12.656 2.980 ( 1.731 -11.777 -0.580) 11.918 3.330 ( 18.541 -6.577 9.283) 21.754 3.567 ( 7.903 -11.192 0.313) 13.705 3.695 ( 6.221 -14.394 3.509) 16.069 3.838 ( 5.849 -13.695 1.896) 15.012 4.103 ( 3.681 -21.656 0.013) 21.967 5.741 ( 0.650 6.316 -2.611) 6.865 5.864 ( 0.192 9.079 1.805) 9.258 5.980 ( -6.180 -1.764 -1.731) 6.656 6.090 ( -3.253 -3.581 1.245) 4.996 6.276 ( -2.017 3.606 1.309) 4.334 6.292 ( -0.089 0.071 -0.652) 0.662 6.678 ( 5.762 0.629 1.571) 6.005 6.814 ( 5.028 -0.000 4.109) 6.494 6.962 ( 1.369 3.729 -4.083) 5.697 7.200 ( -0.236 -1.152 -0.040) 1.177 8.110 ( 9.418 -22.093 -5.148) 24.562 9.112 ( 5.460 -9.613 15.369) 18.932 ======================= Grid point 66 (32/75) ======================= q-point: ( 0.58 -0.08 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( -4.110 7.922 2.647) 9.309 2.197 ( -0.156 15.859 1.689) 15.949 2.678 ( -5.380 1.037 6.934) 8.837 2.762 ( 2.532 2.630 -8.449) 9.204 3.146 ( -8.265 12.450 0.007) 14.943 3.327 ( 2.249 14.029 -3.483) 14.629 3.380 ( -2.894 8.397 0.725) 8.911 3.639 ( 1.028 3.138 0.961) 3.439 4.245 ( -6.486 14.773 1.308) 16.187 4.412 ( -5.732 -1.013 -0.868) 5.886 4.724 ( -15.666 10.342 -1.734) 18.852 4.854 ( -7.689 2.985 1.652) 8.412 5.395 ( 8.594 3.695 1.965) 9.559 5.456 ( 7.957 3.046 -2.913) 9.005 5.926 ( -0.484 -6.149 -1.089) 6.263 6.089 ( -0.302 -5.914 -0.583) 5.950 6.245 ( -0.755 2.843 0.900) 3.076 6.438 ( -4.824 -0.858 0.683) 4.947 6.611 ( 4.211 1.126 -0.007) 4.359 6.993 ( -1.773 1.779 -0.813) 2.640 7.052 ( -0.044 15.251 0.907) 15.278 7.290 ( -0.453 4.328 -0.343) 4.365 8.927 ( -7.781 8.135 2.199) 11.469 9.304 ( 1.615 5.634 -3.023) 6.595 ======================= Grid point 67 (33/75) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( -8.212 8.212 4.677) 12.520 2.384 ( -5.157 5.157 5.340) 9.039 2.585 ( -3.263 3.263 3.915) 6.052 2.809 ( 0.594 -0.594 -9.377) 9.415 3.176 ( -11.522 11.522 -3.158) 16.598 3.408 ( -10.882 10.882 -2.549) 15.599 3.548 ( -8.398 8.398 2.914) 12.229 3.794 ( -2.535 2.535 2.908) 4.616 4.193 ( -5.290 5.290 -3.352) 8.198 4.362 ( -4.020 4.020 -5.104) 7.641 4.571 ( -17.763 17.763 6.995) 26.076 4.858 ( -15.580 15.580 -1.021) 22.057 5.556 ( 3.440 -3.440 4.343) 6.522 5.618 ( 3.053 -3.053 -2.307) 4.895 5.857 ( 2.106 -2.106 -7.392) 7.970 5.991 ( 3.394 -3.394 0.532) 4.829 6.266 ( -1.541 1.541 0.621) 2.266 6.365 ( -3.268 3.268 2.860) 5.435 6.680 ( 1.059 -1.059 -0.514) 1.583 6.976 ( -1.070 1.070 -0.002) 1.514 7.222 ( -6.166 6.166 1.018) 8.779 7.327 ( -2.469 2.469 -1.320) 3.733 8.911 ( -11.744 11.744 3.545) 16.982 9.396 ( -2.729 2.729 -5.476) 6.700 ======================= Grid point 70 (34/75) ======================= q-point: ( 0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 0.000 7.508 2.548) 7.928 1.708 ( 0.000 11.477 4.940) 12.495 2.545 ( -0.000 -0.014 -1.819) 1.819 2.649 ( -0.000 0.883 -0.590) 1.062 2.823 ( 0.000 3.024 4.107) 5.101 3.240 ( -0.000 -5.905 -5.135) 7.825 3.288 ( 0.000 -0.594 0.606) 0.849 3.731 ( 0.000 3.631 -0.446) 3.658 3.821 ( -0.000 13.222 -3.575) 13.697 4.027 ( 0.000 9.004 3.422) 9.632 4.623 ( 0.000 10.475 2.962) 10.886 4.906 ( 0.000 12.918 -2.270) 13.116 5.277 ( -0.000 -10.815 1.738) 10.954 5.540 ( -0.000 -15.214 -6.702) 16.625 6.136 ( 0.000 2.466 2.129) 3.258 6.155 ( 0.000 2.573 1.107) 2.801 6.239 ( -0.000 0.930 -0.803) 1.229 6.411 ( 0.000 5.176 -0.522) 5.202 6.583 ( -0.000 -2.626 -0.616) 2.697 6.606 ( -0.000 -4.513 0.071) 4.514 6.931 ( 0.000 1.026 0.667) 1.223 7.144 ( 0.000 0.249 0.272) 0.368 8.707 ( 0.000 11.173 2.018) 11.354 9.256 ( -0.000 -6.295 -2.653) 6.831 ======================= Grid point 71 (35/75) ======================= q-point: (-0.65 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 18.840 -0.549 -0.772) 18.864 1.919 ( 5.321 5.893 -1.864) 8.156 2.573 ( 4.377 -0.444 2.129) 4.888 2.722 ( 7.877 -4.360 -4.332) 9.991 2.911 ( 6.575 -1.518 7.822) 10.330 3.095 ( 1.264 -8.071 -2.486) 8.539 3.277 ( 3.795 -3.275 0.847) 5.084 3.643 ( -4.699 -1.774 0.431) 5.041 4.033 ( 12.074 -5.131 -5.262) 14.135 4.242 ( 12.396 -4.801 2.509) 13.528 4.510 ( 2.662 -20.506 4.697) 21.205 4.942 ( -3.695 -10.372 -2.677) 11.331 5.342 ( 2.743 11.017 0.179) 11.355 5.379 ( 1.824 5.381 0.281) 5.689 6.082 ( -9.115 -0.417 0.677) 9.150 6.166 ( -3.390 -1.332 -0.083) 3.643 6.232 ( 2.097 0.574 -2.049) 2.987 6.473 ( 0.248 -4.187 -1.998) 4.646 6.588 ( 2.477 4.560 0.269) 5.196 6.697 ( 13.478 -0.796 2.532) 13.737 6.969 ( 2.636 0.001 -0.478) 2.679 7.200 ( 3.674 0.501 -0.008) 3.708 8.839 ( 4.789 -3.258 -1.170) 5.909 9.160 ( 2.620 -5.629 1.918) 6.498 ======================= Grid point 73 (36/75) ======================= q-point: (-0.65 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( 6.861 -4.218 -7.218) 10.815 2.235 ( 14.480 -0.545 0.257) 14.492 2.638 ( 2.960 -2.185 0.833) 3.772 2.699 ( 4.979 -10.126 -7.667) 13.643 2.907 ( 7.363 -8.824 4.672) 12.406 3.067 ( 9.614 -10.334 8.212) 16.329 3.389 ( 12.710 -2.072 -1.029) 12.919 3.639 ( 8.964 -3.023 1.297) 9.549 4.063 ( 2.453 -20.318 4.835) 21.029 4.077 ( 12.239 -13.931 0.067) 18.544 4.383 ( 17.770 -15.783 -3.199) 23.981 4.622 ( 6.217 -18.204 -1.193) 19.274 5.596 ( 1.233 11.134 1.417) 11.291 5.655 ( 2.258 10.967 -2.119) 11.395 5.864 ( -9.331 -1.810 1.302) 9.594 6.017 ( -5.525 -3.157 2.836) 6.967 6.284 ( 2.133 -0.006 -2.658) 3.408 6.381 ( 0.606 -4.430 -2.135) 4.955 6.716 ( 0.829 3.500 -1.514) 3.903 6.883 ( 5.430 -3.170 3.928) 7.414 7.089 ( 9.269 0.482 -1.996) 9.494 7.248 ( 2.165 -2.693 0.717) 3.529 8.794 ( 10.043 -13.466 -6.079) 17.865 9.138 ( 6.743 -6.782 8.542) 12.823 ======================= Grid point 79 (37/75) ======================= q-point: ( 0.35 -0.10 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( -12.728 12.728 10.866) 21.025 1.824 ( -16.639 16.639 4.975) 24.052 2.380 ( -8.387 8.387 -3.506) 12.368 2.809 ( -19.067 19.067 10.963) 29.108 2.924 ( -2.780 2.780 -1.987) 4.406 2.972 ( -7.811 7.811 -10.866) 15.495 3.086 ( -9.109 9.109 -0.824) 12.909 3.578 ( -1.714 1.714 7.682) 8.055 3.823 ( -11.576 11.576 -4.556) 16.994 3.981 ( -11.094 11.094 1.723) 15.784 4.055 ( -18.347 18.347 -6.497) 26.748 4.269 ( -11.844 11.844 -0.353) 16.754 5.668 ( 4.015 -4.015 1.595) 5.898 5.833 ( 4.403 -4.403 -1.625) 6.435 6.008 ( -2.377 2.377 -5.079) 6.090 6.056 ( 1.194 -1.194 0.851) 1.891 6.236 ( 2.729 -2.729 0.928) 3.969 6.280 ( 0.503 -0.503 -1.014) 1.238 6.725 ( 0.296 -0.296 0.609) 0.739 6.921 ( -1.410 1.410 -0.048) 1.994 6.944 ( -4.199 4.199 2.296) 6.367 7.266 ( -2.334 2.334 -1.642) 3.687 8.290 ( -16.104 16.104 2.300) 22.890 9.452 ( -1.004 1.004 -8.176) 8.299 ======================= Grid point 81 (38/75) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 0.000 20.050 0.000) 20.050 0.905 ( 0.000 21.921 0.000) 21.921 2.118 ( 0.000 43.443 0.000) 43.443 2.465 ( 0.000 4.430 0.000) 4.430 2.567 ( 0.000 2.832 0.000) 2.832 3.026 ( 0.000 3.725 0.000) 3.725 3.193 ( 0.000 24.392 0.000) 24.392 3.239 ( 0.000 2.833 0.000) 2.833 3.433 ( 0.000 9.898 0.000) 9.898 3.626 ( -0.000 -0.900 -0.000) 0.900 3.800 ( 0.000 23.151 0.000) 23.151 4.289 ( 0.000 19.278 0.000) 19.278 5.702 ( -0.000 -1.955 -0.000) 1.955 5.939 ( -0.000 -1.809 -0.000) 1.809 6.016 ( 0.000 3.014 0.000) 3.014 6.129 ( 0.000 3.693 0.000) 3.693 6.193 ( -0.000 -11.096 -0.000) 11.096 6.400 ( -0.000 -5.665 -0.000) 5.665 6.716 ( -0.000 -2.623 -0.000) 2.623 6.767 ( -0.000 -3.202 -0.000) 3.202 6.866 ( 0.000 1.455 0.000) 1.455 7.155 ( -0.000 -1.011 -0.000) 1.011 7.923 ( 0.000 24.150 0.000) 24.150 9.592 ( -0.000 -6.957 -0.000) 6.957 ======================= Grid point 82 (39/75) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 7.543 17.780 0.000) 19.314 1.550 ( 26.113 11.964 -0.000) 28.724 2.503 ( -0.441 2.731 0.000) 2.766 2.730 ( 5.753 10.669 0.000) 12.121 2.825 ( 16.469 2.905 -0.000) 16.724 3.165 ( -1.783 14.130 0.000) 14.243 3.389 ( 3.716 -2.240 -0.000) 4.339 3.434 ( -6.229 12.371 0.000) 13.851 3.728 ( 11.174 9.105 -0.000) 14.413 3.946 ( 16.190 14.335 -0.000) 21.624 4.300 ( 6.187 21.470 0.000) 22.343 4.615 ( -4.024 17.341 0.000) 17.802 5.530 ( -0.345 -12.926 -0.000) 12.931 5.831 ( -5.782 -9.455 -0.000) 11.083 6.010 ( 0.907 3.537 0.000) 3.651 6.175 ( -1.705 3.005 0.000) 3.455 6.177 ( 2.335 -1.550 -0.000) 2.803 6.343 ( -0.712 3.188 0.000) 3.267 6.664 ( 1.523 -3.010 -0.000) 3.373 6.772 ( 8.297 -2.829 -0.000) 8.766 6.918 ( 1.827 1.663 -0.000) 2.470 7.199 ( 5.187 -0.699 -0.000) 5.234 8.423 ( 6.014 19.289 0.000) 20.205 9.452 ( 1.213 -6.966 -0.000) 7.071 ======================= Grid point 83 (40/75) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( 8.958 12.118 0.000) 15.070 2.133 ( 14.060 3.938 -0.000) 14.601 2.577 ( 2.862 2.554 -0.000) 3.836 3.017 ( 14.195 2.527 -0.000) 14.418 3.220 ( 19.160 -1.555 -0.000) 19.223 3.239 ( -0.077 -6.320 -0.000) 6.320 3.409 ( 5.561 0.976 -0.000) 5.646 3.546 ( 1.574 5.984 0.000) 6.187 4.270 ( 13.647 10.204 -0.000) 17.040 4.336 ( 3.562 3.401 -0.000) 4.925 4.765 ( -6.539 10.713 0.000) 12.551 4.841 ( 16.021 6.528 -0.000) 17.300 5.333 ( 3.704 -4.393 -0.000) 5.746 5.573 ( 1.448 -10.699 -0.000) 10.797 5.934 ( -7.448 -2.305 0.000) 7.797 6.096 ( -6.034 -1.702 0.000) 6.270 6.280 ( 4.566 2.657 -0.000) 5.283 6.488 ( 1.991 8.556 0.000) 8.784 6.607 ( 1.285 -5.167 -0.000) 5.325 6.937 ( 1.750 -0.608 -0.000) 1.853 7.055 ( 13.276 2.218 -0.000) 13.460 7.291 ( 4.808 -0.590 -0.000) 4.844 8.867 ( 8.687 10.820 0.000) 13.875 9.380 ( 4.825 -7.185 -0.000) 8.655 ======================= Grid point 84 (41/75) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( 5.980 5.242 -0.000) 7.952 2.280 ( 1.441 -1.639 -0.000) 2.182 2.730 ( 6.120 4.422 -0.000) 7.550 2.971 ( -5.188 -7.714 -0.000) 9.296 3.357 ( 15.191 -9.891 -0.000) 18.127 3.382 ( 12.197 -10.796 -0.000) 16.288 3.648 ( 14.546 5.254 -0.000) 15.465 3.801 ( 8.995 3.347 -0.000) 9.597 4.236 ( -4.337 -6.349 -0.000) 7.688 4.318 ( -6.107 -6.199 -0.000) 8.702 5.006 ( 11.886 1.886 -0.000) 12.035 5.068 ( 16.480 -11.476 -0.000) 20.082 5.500 ( 3.395 -0.742 -0.000) 3.475 5.580 ( 6.393 8.585 0.000) 10.704 5.711 ( -8.383 -1.283 0.000) 8.481 5.903 ( -8.147 -3.975 0.000) 9.065 6.410 ( 6.251 -0.005 -0.000) 6.251 6.522 ( 1.920 -6.922 -0.000) 7.184 6.702 ( 3.121 7.394 0.000) 8.025 6.876 ( -4.755 -1.847 0.000) 5.101 7.300 ( 8.080 -0.798 -0.000) 8.119 7.348 ( 3.185 -2.005 -0.000) 3.764 9.169 ( 9.552 1.769 -0.000) 9.714 9.320 ( 4.386 -9.075 -0.000) 10.079 ======================= Grid point 90 (42/75) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( -0.000 0.000 -21.000) 21.000 0.459 ( -0.000 0.000 -21.000) 21.000 0.861 ( -0.000 0.000 -39.552) 39.552 2.312 ( 0.000 -0.000 3.490) 3.490 2.312 ( 0.000 -0.000 3.490) 3.490 3.004 ( 0.000 -0.000 7.988) 7.988 3.004 ( 0.000 -0.000 7.988) 7.988 3.022 ( 0.000 -0.000 4.256) 4.256 3.200 ( 0.000 -0.000 5.438) 5.438 3.331 ( -0.000 0.000 -7.190) 7.190 3.331 ( -0.000 0.000 -7.190) 7.190 3.823 ( 0.000 -0.000 7.346) 7.346 5.964 ( -0.000 0.000 -1.162) 1.162 5.964 ( -0.000 0.000 -1.162) 1.162 6.047 ( -0.000 0.000 -0.149) 0.149 6.047 ( -0.000 0.000 -0.149) 0.149 6.574 ( 0.000 -0.000 8.954) 8.954 6.726 ( 0.000 -0.000 4.062) 4.062 6.726 ( 0.000 -0.000 4.062) 4.062 6.734 ( 0.000 -0.000 6.542) 6.542 7.017 ( -0.000 0.000 -10.886) 10.886 7.205 ( -0.000 0.000 -1.963) 1.963 7.205 ( -0.000 0.000 -1.963) 1.963 8.550 ( 0.000 -0.000 5.507) 5.507 ======================= Grid point 93 (43/75) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 10.741 10.741 -5.495) 16.153 2.269 ( 5.864 5.864 -4.356) 9.367 2.560 ( 3.380 3.380 0.947) 4.873 3.035 ( -0.717 -0.717 9.956) 10.008 3.248 ( 10.058 10.058 4.459) 14.906 3.410 ( 10.461 10.461 -1.244) 14.846 3.498 ( 10.223 10.223 -1.953) 14.589 3.664 ( 2.849 2.849 -8.939) 9.805 4.259 ( 4.510 4.510 2.557) 6.871 4.439 ( 0.485 0.485 2.189) 2.293 4.451 ( 16.995 16.995 -4.117) 24.384 4.893 ( 17.948 17.948 1.872) 25.451 5.484 ( -3.558 -3.558 -2.340) 5.549 5.676 ( -2.754 -2.754 2.724) 4.753 5.932 ( -5.066 -5.066 -3.761) 8.092 5.996 ( -3.332 -3.332 4.647) 6.618 6.301 ( 4.988 4.988 3.753) 7.991 6.344 ( 2.744 2.744 0.292) 3.892 6.694 ( -0.042 -0.042 0.570) 0.573 6.942 ( -0.539 -0.539 -2.716) 2.821 7.205 ( 7.047 7.047 -0.546) 9.982 7.349 ( 1.794 1.794 0.649) 2.619 8.853 ( 12.422 12.422 -1.887) 17.669 9.487 ( 0.636 0.636 3.063) 3.192 ======================= Grid point 94 (44/75) ======================= q-point: (-0.12 -0.12 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 6.093 6.093 -3.619) 9.346 2.351 ( -0.804 -0.804 -4.108) 4.263 2.703 ( 4.325 4.325 3.164) 6.887 2.897 ( -5.076 -5.076 7.928) 10.695 3.678 ( 7.869 7.869 0.124) 11.129 3.683 ( 3.516 3.516 -2.885) 5.748 3.766 ( 3.943 3.943 -3.241) 6.450 3.841 ( 7.081 7.081 0.514) 10.028 4.195 ( -5.319 -5.319 0.828) 7.568 4.268 ( -7.009 -7.009 -0.844) 9.948 5.127 ( 15.795 15.795 -4.683) 22.823 5.453 ( 8.654 8.654 3.514) 12.734 5.467 ( 2.079 2.079 -1.061) 3.126 5.599 ( -3.381 -3.381 0.475) 4.805 5.660 ( -6.313 -6.313 -4.403) 9.955 5.824 ( -5.495 -5.495 2.473) 8.155 6.439 ( 1.888 1.888 4.486) 5.221 6.453 ( 1.835 1.835 9.013) 9.379 6.761 ( 2.982 2.982 -2.561) 4.934 6.878 ( -2.603 -2.603 -6.088) 7.114 7.392 ( 2.210 2.210 0.013) 3.125 7.404 ( 0.965 0.965 0.090) 1.367 9.249 ( 7.776 7.776 -0.817) 11.027 9.456 ( -2.806 -2.806 0.838) 4.056 ======================= Grid point 99 (45/75) ======================= q-point: (-0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( -0.000 -12.454 -10.507) 16.294 1.501 ( -0.000 -10.646 -16.094) 19.297 2.292 ( -0.000 -25.123 -8.925) 26.662 2.345 ( 0.000 -5.397 4.417) 6.974 2.731 ( -0.000 -9.353 -4.058) 10.196 2.934 ( -0.000 -14.891 2.047) 15.031 3.004 ( 0.000 -8.050 9.014) 12.085 3.062 ( 0.000 -8.320 5.736) 10.106 3.498 ( 0.000 -16.085 4.414) 16.680 3.589 ( -0.000 -4.853 -4.755) 6.794 3.807 ( 0.000 -17.152 7.371) 18.668 4.073 ( -0.000 -23.098 0.385) 23.101 5.733 ( -0.000 6.564 -2.320) 6.962 5.855 ( 0.000 9.463 1.856) 9.644 6.070 ( -0.000 -3.207 -2.198) 3.888 6.125 ( -0.000 -3.216 0.081) 3.217 6.273 ( -0.000 0.878 -1.587) 1.813 6.314 ( 0.000 5.600 1.988) 5.942 6.591 ( 0.000 1.160 4.701) 4.841 6.758 ( 0.000 1.208 3.329) 3.541 6.952 ( -0.000 3.448 -3.742) 5.089 7.208 ( -0.000 1.779 -1.665) 2.437 8.015 ( -0.000 -25.189 -4.890) 25.660 9.054 ( 0.000 -12.463 16.521) 20.695 ======================= Grid point 100 (46/75) ======================= q-point: (-0.36 -0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 11.179 -11.179 -13.404) 20.727 1.288 ( 17.142 -17.142 -11.783) 26.954 1.897 ( 14.084 -14.084 -18.467) 27.162 2.434 ( 8.811 -8.811 7.391) 14.488 2.440 ( 11.177 -11.177 -2.701) 16.035 2.814 ( 0.116 -0.116 4.649) 4.652 2.848 ( 1.981 -1.981 1.077) 3.002 3.193 ( 13.969 -13.969 7.506) 21.133 3.235 ( 8.710 -8.710 10.538) 16.211 3.592 ( 2.496 -2.496 2.278) 4.201 3.647 ( 8.101 -8.101 -4.342) 12.252 3.761 ( 10.098 -10.098 3.110) 14.616 5.846 ( -4.063 4.063 -5.664) 8.067 5.966 ( -2.380 2.380 -1.130) 3.551 6.005 ( -2.282 2.282 -0.199) 3.233 6.039 ( -0.227 0.227 1.267) 1.307 6.313 ( -2.221 2.221 3.308) 4.561 6.358 ( -4.002 4.002 2.296) 6.108 6.674 ( 1.750 -1.750 2.562) 3.563 6.777 ( 3.310 -3.310 6.594) 8.087 7.051 ( -3.260 3.260 -5.799) 7.408 7.172 ( -0.547 0.547 -0.413) 0.877 7.729 ( 15.480 -15.480 -5.929) 22.681 8.866 ( 13.936 -13.936 18.980) 27.362 ======================= Grid point 104 (47/75) ======================= q-point: ( 0.64 -0.14 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( -4.109 8.553 1.620) 9.626 2.405 ( 0.899 5.769 1.946) 6.155 2.668 ( -3.886 -0.917 4.175) 5.777 2.777 ( 2.142 -0.652 -6.225) 6.616 3.407 ( -11.304 12.830 -2.328) 17.257 3.575 ( 1.801 12.037 3.206) 12.586 3.616 ( -5.733 12.378 -3.784) 14.156 3.761 ( 4.371 7.761 2.921) 9.375 4.297 ( -3.894 -7.410 -1.234) 8.462 4.389 ( -0.193 -2.743 -1.573) 3.168 4.916 ( -13.725 14.787 4.896) 20.761 5.105 ( -7.424 16.265 -2.604) 18.068 5.469 ( 4.187 3.538 2.994) 6.246 5.523 ( 5.314 3.239 -2.524) 6.716 5.831 ( 0.428 -4.516 -3.396) 5.667 5.944 ( 1.394 -8.818 0.815) 8.965 6.297 ( -1.243 2.256 -0.244) 2.587 6.423 ( -1.774 -0.688 2.279) 2.969 6.665 ( 0.419 4.807 -1.188) 4.969 6.994 ( -0.653 -1.221 0.306) 1.418 7.293 ( -1.617 8.509 0.184) 8.663 7.360 ( -0.853 2.896 -0.394) 3.045 9.104 ( -6.595 9.482 1.934) 11.710 9.407 ( 1.006 3.914 -2.532) 4.769 ======================= Grid point 108 (48/75) ======================= q-point: (-0.60 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( -0.000 0.457 -0.261) 0.526 1.880 ( -0.000 5.789 -2.326) 6.239 2.506 ( -0.000 -3.872 -0.504) 3.904 2.645 ( -0.000 -0.800 -0.776) 1.115 2.854 ( 0.000 -0.408 8.741) 8.750 3.090 ( -0.000 -8.599 -4.827) 9.861 3.242 ( 0.000 -4.193 2.172) 4.722 3.768 ( -0.000 0.207 -1.648) 1.661 3.851 ( -0.000 -9.290 -3.280) 9.852 4.084 ( -0.000 -4.698 0.173) 4.701 4.495 ( 0.000 -20.473 6.592) 21.508 4.983 ( -0.000 -11.988 -3.944) 12.620 5.315 ( 0.000 11.967 0.653) 11.985 5.363 ( 0.000 4.787 0.270) 4.794 6.177 ( 0.000 1.617 0.354) 1.655 6.188 ( 0.000 0.634 0.582) 0.860 6.231 ( -0.000 -1.604 -1.306) 2.069 6.462 ( -0.000 -2.361 -2.954) 3.781 6.534 ( 0.000 -2.337 1.313) 2.681 6.579 ( 0.000 3.678 1.793) 4.092 6.940 ( -0.000 0.036 -0.134) 0.139 7.160 ( -0.000 1.405 -0.342) 1.446 8.791 ( -0.000 -3.473 -0.898) 3.587 9.136 ( 0.000 -5.813 1.598) 6.029 ======================= Grid point 110 (49/75) ======================= q-point: (-0.60 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 17.669 -5.201 -4.117) 18.873 1.969 ( 6.610 -1.091 -7.930) 10.381 2.511 ( 9.066 -6.331 0.708) 11.081 2.635 ( 1.485 -5.195 -1.701) 5.665 2.804 ( 2.958 -7.490 8.978) 12.060 2.958 ( 2.232 -6.610 1.412) 7.118 3.194 ( 6.845 -4.929 2.029) 8.675 3.520 ( 2.160 -12.220 -1.825) 12.543 3.833 ( 10.138 -12.905 -5.105) 17.186 4.018 ( 7.322 -26.420 4.762) 27.826 4.050 ( 9.905 -13.970 4.058) 17.599 4.583 ( -0.268 -22.327 -2.820) 22.506 5.573 ( 0.940 11.855 1.402) 11.975 5.606 ( 2.130 12.968 0.361) 13.147 6.059 ( -9.704 -1.764 -0.052) 9.863 6.124 ( -4.783 -2.945 0.613) 5.650 6.240 ( 2.167 0.636 -1.914) 2.960 6.385 ( -0.414 -4.181 -2.284) 4.782 6.633 ( 9.789 -0.065 1.633) 9.924 6.719 ( 5.882 2.283 2.788) 6.898 6.977 ( 2.633 1.489 -2.170) 3.722 7.211 ( 1.497 0.412 -0.269) 1.575 8.634 ( 5.932 -16.440 -5.791) 18.411 9.032 ( 3.717 -8.838 8.832) 13.036 ======================= Grid point 111 (50/75) ======================= q-point: (-0.60 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 6.716 -6.716 -10.078) 13.849 2.117 ( 13.114 -13.114 -4.216) 19.020 2.491 ( 8.843 -8.843 -5.851) 13.806 2.548 ( 6.635 -6.635 4.884) 10.578 2.802 ( 3.116 -3.116 3.460) 5.602 2.868 ( 8.277 -8.277 7.508) 13.907 3.270 ( 9.831 -9.831 -5.334) 14.891 3.538 ( 8.756 -8.756 10.239) 16.067 3.636 ( 18.793 -18.793 -0.553) 26.583 3.787 ( 14.850 -14.850 2.778) 21.184 4.125 ( 12.146 -12.146 -4.936) 17.872 4.271 ( 14.451 -14.451 0.792) 20.452 5.793 ( -5.750 5.750 -0.314) 8.137 5.814 ( -3.632 3.632 -4.112) 6.579 5.860 ( -4.501 4.501 2.264) 6.756 5.974 ( -0.649 0.649 3.777) 3.887 6.287 ( 0.221 -0.221 -2.336) 2.357 6.318 ( 1.588 -1.588 -1.709) 2.822 6.736 ( 1.589 -1.589 0.119) 2.251 6.817 ( 4.393 -4.393 4.202) 7.500 7.090 ( 1.391 -1.391 -3.601) 4.103 7.187 ( 1.831 -1.831 1.410) 2.948 8.504 ( 14.846 -14.846 -8.285) 22.571 8.969 ( 9.825 -9.825 12.695) 18.820 ======================= Grid point 119 (51/75) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 0.000 15.317 0.000) 15.317 1.307 ( 0.000 19.072 0.000) 19.072 2.541 ( 0.000 2.950 0.000) 2.950 2.618 ( 0.000 2.485 0.000) 2.485 2.682 ( 0.000 12.809 0.000) 12.809 3.234 ( 0.000 14.155 0.000) 14.155 3.281 ( 0.000 1.207 0.000) 1.207 3.615 ( 0.000 8.112 0.000) 8.112 3.632 ( 0.000 5.679 0.000) 5.679 3.657 ( 0.000 20.571 0.000) 20.571 4.247 ( 0.000 21.658 0.000) 21.658 4.660 ( 0.000 17.226 0.000) 17.226 5.532 ( -0.000 -13.819 -0.000) 13.819 5.943 ( -0.000 -14.533 -0.000) 14.533 5.995 ( 0.000 5.891 0.000) 5.891 6.081 ( 0.000 3.432 0.000) 3.432 6.201 ( 0.000 3.341 0.000) 3.341 6.354 ( 0.000 0.788 0.000) 0.788 6.658 ( -0.000 -3.269 -0.000) 3.269 6.693 ( -0.000 -4.303 -0.000) 4.303 6.893 ( 0.000 1.431 0.000) 1.431 7.139 ( -0.000 -0.462 -0.000) 0.462 8.364 ( 0.000 20.215 0.000) 20.215 9.442 ( -0.000 -8.080 -0.000) 8.080 ======================= Grid point 120 (52/75) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 5.524 14.381 0.000) 15.406 1.740 ( 22.501 7.171 -0.000) 23.616 2.544 ( 0.213 1.323 0.000) 1.340 2.822 ( 4.874 1.230 -0.000) 5.027 2.854 ( 16.370 -0.373 -0.000) 16.375 3.262 ( -1.118 -4.084 -0.000) 4.234 3.327 ( 3.070 -2.724 -0.000) 4.104 3.599 ( -6.720 5.005 0.000) 8.379 4.025 ( 9.659 15.447 0.000) 18.218 4.151 ( 14.122 5.415 -0.000) 15.125 4.629 ( 5.541 8.055 0.000) 9.777 4.889 ( -4.820 10.807 0.000) 11.833 5.276 ( 2.001 -8.806 -0.000) 9.031 5.581 ( -2.384 -14.942 -0.000) 15.131 6.065 ( -5.077 1.552 0.000) 5.309 6.174 ( -0.587 0.267 0.000) 0.645 6.228 ( 0.288 2.438 0.000) 2.455 6.450 ( 2.134 6.873 0.000) 7.196 6.591 ( 0.635 -4.333 -0.000) 4.379 6.716 ( 12.031 -2.953 -0.000) 12.388 6.952 ( 2.365 1.643 -0.000) 2.880 7.192 ( 4.641 0.032 -0.000) 4.641 8.732 ( 4.875 11.634 0.000) 12.614 9.307 ( 2.362 -7.800 -0.000) 8.150 ======================= Grid point 121 (53/75) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 6.523 7.626 0.000) 10.035 2.168 ( 11.572 -0.134 -0.000) 11.572 2.626 ( 4.496 2.557 -0.000) 5.172 3.006 ( 13.812 -4.422 -0.000) 14.502 3.071 ( -0.683 -10.132 -0.000) 10.155 3.109 ( 15.976 -9.558 -0.000) 18.617 3.404 ( 9.701 -0.403 -0.000) 9.709 3.637 ( 5.308 2.997 -0.000) 6.095 4.280 ( 0.802 -9.679 -0.000) 9.713 4.321 ( 6.326 -5.357 -0.000) 8.289 4.713 ( 18.165 -14.441 -0.000) 23.206 4.891 ( -0.972 -2.661 -0.000) 2.833 5.427 ( 3.571 0.156 -0.000) 3.574 5.444 ( 6.465 11.717 0.000) 13.382 5.890 ( -9.413 -2.223 0.000) 9.672 6.054 ( -7.188 -2.870 0.000) 7.740 6.313 ( 3.743 0.815 -0.000) 3.831 6.499 ( 0.332 -5.487 -0.000) 5.497 6.644 ( 2.758 7.067 0.000) 7.586 6.896 ( 4.932 -3.482 -0.000) 6.037 7.090 ( 10.927 1.285 -0.000) 11.003 7.277 ( 4.023 -0.996 -0.000) 4.145 8.988 ( 8.567 1.092 -0.000) 8.637 9.214 ( 5.295 -9.772 -0.000) 11.115 ======================= Grid point 122 (54/75) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 1.475 -2.507 0.000) 2.908 2.224 ( 2.507 -1.475 0.000) 2.908 2.818 ( -4.260 -7.445 -0.000) 8.578 2.818 ( 7.445 4.260 -0.000) 8.578 3.124 ( 13.944 -14.326 -0.000) 19.991 3.124 ( 14.326 -13.944 -0.000) 19.991 3.702 ( 1.560 -12.381 -0.000) 12.478 3.702 ( 12.381 -1.560 -0.000) 12.478 4.156 ( 2.004 -9.011 -0.000) 9.231 4.156 ( 9.011 -2.004 -0.000) 9.231 4.818 ( 13.644 -16.587 -0.000) 21.478 4.818 ( 16.587 -13.644 -0.000) 21.478 5.618 ( -8.919 -1.360 0.000) 9.022 5.618 ( 1.360 8.919 0.000) 9.022 5.812 ( -6.981 -3.039 0.000) 7.614 5.812 ( 3.039 6.981 0.000) 7.614 6.402 ( 1.547 -4.058 0.000) 4.343 6.402 ( 4.058 -1.547 0.000) 4.343 6.817 ( -2.002 -1.692 0.000) 2.621 6.817 ( 1.692 2.002 0.000) 2.621 7.273 ( 2.009 -5.924 -0.000) 6.255 7.273 ( 5.924 -2.009 -0.000) 6.255 9.125 ( 7.270 -9.128 0.000) 11.669 9.125 ( 9.128 -7.270 0.000) 11.669 ======================= Grid point 140 (55/75) ======================= q-point: (-0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -0.000 -9.710 -14.968) 17.842 1.217 ( -0.000 -21.740 -13.998) 25.857 1.782 ( -0.000 -18.550 -25.959) 31.906 2.252 ( 0.000 -3.736 5.297) 6.482 2.406 ( -0.000 -17.241 2.512) 17.423 2.816 ( 0.000 -1.689 4.121) 4.454 2.909 ( 0.000 -6.448 6.883) 9.431 2.932 ( 0.000 -0.128 5.875) 5.876 3.188 ( 0.000 -13.996 9.599) 16.972 3.505 ( -0.000 -3.324 -5.714) 6.610 3.599 ( 0.000 -7.644 1.632) 7.816 3.688 ( 0.000 -12.688 5.304) 13.752 5.881 ( -0.000 8.779 -4.383) 9.813 5.999 ( 0.000 5.266 0.401) 5.281 6.016 ( -0.000 -2.083 -1.746) 2.718 6.073 ( -0.000 -1.880 -0.467) 1.938 6.333 ( 0.000 5.069 4.218) 6.595 6.431 ( 0.000 5.980 3.806) 7.089 6.612 ( 0.000 0.847 5.310) 5.377 6.738 ( 0.000 -3.803 6.081) 7.172 7.057 ( -0.000 7.731 -5.893) 9.721 7.238 ( -0.000 1.167 -1.935) 2.260 7.551 ( -0.000 -20.373 -6.320) 21.331 8.696 ( 0.000 -22.847 17.900) 29.024 ======================= Grid point 145 (56/75) ======================= q-point: ( 0.69 -0.19 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( -5.790 5.790 0.363) 8.196 2.432 ( 1.901 -1.901 1.267) 2.972 2.679 ( -1.854 1.854 2.295) 3.485 2.749 ( 1.867 -1.867 -3.435) 4.333 3.642 ( -10.611 10.611 -2.735) 15.254 3.757 ( -4.830 4.830 3.543) 7.695 3.800 ( -5.104 5.104 -3.355) 7.960 3.848 ( 0.045 -0.045 3.465) 3.465 4.172 ( 3.228 -3.228 -1.186) 4.717 4.274 ( 5.940 -5.940 -0.748) 8.434 5.236 ( -14.453 14.453 4.486) 20.927 5.378 ( -9.956 9.956 -3.485) 14.505 5.518 ( -0.953 0.953 3.950) 4.174 5.550 ( 1.778 -1.778 -3.185) 4.058 5.728 ( 4.463 -4.463 -6.188) 8.839 5.770 ( 7.432 -7.432 4.515) 11.439 6.338 ( -1.875 1.875 -1.195) 2.908 6.404 ( 1.235 -1.235 2.180) 2.793 6.778 ( -5.231 5.231 -1.213) 7.497 6.951 ( 2.691 -2.691 0.690) 3.868 7.393 ( -2.157 2.157 0.031) 3.050 7.402 ( -1.210 1.210 -0.160) 1.718 9.273 ( -6.709 6.709 1.385) 9.588 9.430 ( 1.359 -1.359 -1.599) 2.500 ======================= Grid point 149 (57/75) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -0.000 -5.432 -3.409) 6.413 1.922 ( -0.000 -1.545 -10.278) 10.394 2.401 ( 0.000 -6.636 1.239) 6.750 2.619 ( -0.000 -3.109 -0.320) 3.125 2.783 ( 0.000 -6.405 11.090) 12.806 2.940 ( -0.000 -6.235 -1.711) 6.466 3.125 ( 0.000 -7.626 3.278) 8.301 3.520 ( -0.000 -22.789 -6.185) 23.613 3.742 ( -0.000 -2.630 -2.484) 3.618 3.838 ( -0.000 -19.462 0.095) 19.462 4.021 ( 0.000 -25.194 9.712) 27.001 4.590 ( -0.000 -23.775 -3.574) 24.042 5.564 ( 0.000 11.816 1.186) 11.876 5.584 ( 0.000 13.370 1.124) 13.417 6.175 ( -0.000 -2.068 0.368) 2.101 6.182 ( -0.000 -2.986 -2.089) 3.644 6.209 ( 0.000 1.940 0.871) 2.126 6.387 ( -0.000 -4.043 -3.150) 5.125 6.500 ( 0.000 -0.917 2.991) 3.129 6.664 ( 0.000 3.409 1.560) 3.749 6.953 ( -0.000 1.907 -1.672) 2.537 7.195 ( -0.000 2.079 -0.751) 2.211 8.574 ( -0.000 -17.703 -5.296) 18.479 8.996 ( 0.000 -9.850 8.569) 13.056 ======================= Grid point 150 (58/75) ======================= q-point: (-0.54 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 19.009 -6.667 -7.040) 21.339 1.863 ( 6.511 -10.707 -11.246) 16.837 2.343 ( 6.820 -10.911 -0.490) 12.877 2.450 ( 3.091 -11.185 2.200) 11.811 2.717 ( 2.729 -3.135 7.929) 8.952 2.806 ( 0.720 -8.399 0.417) 8.440 3.082 ( 8.342 -7.238 -1.375) 11.130 3.200 ( 15.755 -16.456 -2.617) 22.932 3.467 ( 7.115 -25.817 7.450) 27.796 3.593 ( 3.007 -13.174 5.196) 14.478 3.841 ( 13.923 -7.055 -1.464) 15.677 4.137 ( 2.243 -22.177 -1.966) 22.376 5.788 ( 1.009 10.199 -1.447) 10.350 5.835 ( 1.329 10.150 0.862) 10.273 6.019 ( -8.565 -2.049 -1.396) 8.917 6.060 ( -5.534 -3.216 1.187) 6.510 6.264 ( 1.201 1.655 -0.273) 2.062 6.319 ( -0.578 -2.429 -1.692) 3.016 6.625 ( 9.657 -0.436 3.418) 10.253 6.726 ( 3.337 -2.263 3.072) 5.069 7.041 ( 2.054 4.903 -2.940) 6.074 7.207 ( -2.392 -1.007 -0.427) 2.630 8.256 ( 9.746 -20.450 -8.700) 24.267 8.796 ( 6.876 -14.899 14.388) 21.823 ======================= Grid point 160 (59/75) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 0.000 9.003 0.000) 9.003 1.644 ( 0.000 15.388 0.000) 15.388 2.567 ( -0.000 -0.562 -0.000) 0.562 2.657 ( 0.000 1.285 0.000) 1.285 2.783 ( 0.000 0.749 0.000) 0.749 3.278 ( -0.000 -1.615 -0.000) 1.615 3.290 ( -0.000 -5.357 -0.000) 5.357 3.738 ( 0.000 4.426 0.000) 4.426 3.928 ( 0.000 16.732 0.000) 16.732 3.929 ( 0.000 6.318 0.000) 6.318 4.582 ( 0.000 8.692 0.000) 8.692 4.936 ( 0.000 11.184 0.000) 11.184 5.256 ( -0.000 -10.205 -0.000) 10.205 5.624 ( -0.000 -17.862 -0.000) 17.862 6.108 ( 0.000 4.817 0.000) 4.817 6.143 ( 0.000 2.756 0.000) 2.756 6.248 ( 0.000 1.248 0.000) 1.248 6.419 ( 0.000 5.385 0.000) 5.385 6.590 ( -0.000 -3.684 -0.000) 3.684 6.605 ( -0.000 -4.605 -0.000) 4.605 6.922 ( 0.000 1.321 0.000) 1.321 7.141 ( 0.000 0.645 0.000) 0.645 8.684 ( 0.000 11.812 0.000) 11.812 9.286 ( -0.000 -7.898 -0.000) 7.898 ======================= Grid point 161 (60/75) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 20.375 1.367 -0.000) 20.421 1.938 ( 3.652 9.768 0.000) 10.428 2.553 ( 3.039 -0.400 -0.000) 3.066 2.795 ( 5.485 -4.274 -0.000) 6.954 2.800 ( 13.465 -5.205 -0.000) 14.436 3.120 ( -2.026 -8.612 -0.000) 8.847 3.265 ( 4.808 -4.129 -0.000) 6.337 3.639 ( -5.384 -0.973 0.000) 5.472 4.143 ( 13.690 -5.923 -0.000) 14.917 4.158 ( 7.736 -3.186 -0.000) 8.367 4.460 ( 5.977 -21.488 -0.000) 22.303 4.973 ( -5.050 -8.241 -0.000) 9.665 5.344 ( 3.615 12.182 0.000) 12.707 5.375 ( 1.617 0.720 -0.000) 1.770 6.072 ( -8.596 -0.579 0.000) 8.615 6.166 ( -3.361 -1.307 0.000) 3.606 6.261 ( 1.621 0.868 -0.000) 1.838 6.502 ( -0.392 -4.620 -0.000) 4.636 6.586 ( 3.250 6.577 0.000) 7.336 6.657 ( 13.570 -3.001 -0.000) 13.898 6.976 ( 3.000 0.983 -0.000) 3.157 7.200 ( 3.367 0.722 -0.000) 3.443 8.850 ( 5.149 -0.019 -0.000) 5.149 9.140 ( 2.203 -9.754 -0.000) 10.000 ======================= Grid point 162 (61/75) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( 4.687 1.483 -0.000) 4.916 2.136 ( 10.677 -2.954 -0.000) 11.078 2.682 ( 6.404 3.231 -0.000) 7.173 2.812 ( 12.874 -13.095 -0.000) 18.363 2.863 ( 13.290 -15.170 -0.000) 20.169 2.906 ( -2.563 -7.760 -0.000) 8.172 3.396 ( 15.030 -0.879 -0.000) 15.056 3.623 ( 6.384 -6.198 -0.000) 8.898 3.991 ( 6.257 -17.088 -0.000) 18.197 4.091 ( 6.863 -17.102 -0.000) 18.427 4.424 ( 21.475 -13.707 -0.000) 25.476 4.635 ( 4.595 -19.609 -0.000) 20.140 5.582 ( 1.623 11.807 0.000) 11.918 5.679 ( 4.280 11.552 0.000) 12.319 5.851 ( -9.902 -1.651 0.000) 10.038 5.982 ( -8.262 -4.346 0.000) 9.336 6.320 ( 3.252 0.223 -0.000) 3.260 6.402 ( -0.475 -4.391 -0.000) 4.416 6.751 ( 3.152 3.417 0.000) 4.649 6.818 ( 5.361 -4.020 -0.000) 6.701 7.113 ( 8.559 1.359 -0.000) 8.666 7.240 ( 1.540 -3.134 -0.000) 3.492 8.910 ( 10.803 -8.414 -0.000) 13.693 8.994 ( 6.389 -12.932 -0.000) 14.424 ======================= Grid point 182 (62/75) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -0.000 0.000 -17.420) 17.420 0.868 ( -0.000 0.000 -17.420) 17.420 1.640 ( -0.000 0.000 -33.806) 33.806 2.213 ( 0.000 -0.000 5.582) 5.582 2.213 ( 0.000 -0.000 5.582) 5.582 2.841 ( 0.000 -0.000 7.245) 7.245 2.841 ( 0.000 -0.000 7.245) 7.245 2.893 ( 0.000 -0.000 7.585) 7.585 3.054 ( 0.000 -0.000 7.705) 7.705 3.471 ( -0.000 0.000 -6.002) 6.002 3.471 ( -0.000 0.000 -6.002) 6.002 3.612 ( 0.000 -0.000 12.172) 12.172 5.995 ( -0.000 0.000 -1.500) 1.500 5.995 ( -0.000 0.000 -1.500) 1.500 6.054 ( -0.000 0.000 -0.716) 0.716 6.054 ( -0.000 0.000 -0.716) 0.716 6.403 ( 0.000 -0.000 6.995) 6.995 6.555 ( 0.000 -0.000 9.579) 9.579 6.621 ( 0.000 -0.000 5.495) 5.495 6.621 ( 0.000 -0.000 5.495) 5.495 7.250 ( -0.000 0.000 -2.024) 2.024 7.250 ( -0.000 0.000 -2.024) 2.024 7.260 ( -0.000 0.000 -12.206) 12.206 8.382 ( 0.000 -0.000 10.208) 10.208 ======================= Grid point 191 (63/75) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( -0.000 -8.161 -6.748) 10.590 1.813 ( -0.000 -10.375 -13.335) 16.896 2.262 ( 0.000 -7.059 3.063) 7.695 2.421 ( -0.000 -15.932 -2.331) 16.102 2.712 ( 0.000 -2.426 11.757) 12.004 2.802 ( -0.000 -9.266 -1.550) 9.395 2.954 ( 0.000 -9.430 4.025) 10.254 3.063 ( -0.000 -19.854 -9.554) 22.033 3.388 ( 0.000 -24.148 5.574) 24.782 3.595 ( 0.000 -17.027 10.599) 20.056 3.675 ( -0.000 -3.923 -3.086) 4.992 4.119 ( -0.000 -23.290 -2.688) 23.444 5.778 ( 0.000 10.181 -1.585) 10.304 5.819 ( 0.000 10.438 1.359) 10.526 6.107 ( -0.000 -3.851 -0.703) 3.914 6.134 ( -0.000 -2.366 -1.421) 2.760 6.254 ( 0.000 2.249 2.376) 3.271 6.325 ( -0.000 -1.785 -1.907) 2.612 6.497 ( 0.000 0.378 3.861) 3.879 6.690 ( 0.000 -1.069 2.375) 2.605 7.022 ( -0.000 5.046 -2.536) 5.647 7.237 ( -0.000 2.066 -0.982) 2.288 8.154 ( -0.000 -23.531 -8.129) 24.895 8.726 ( 0.000 -17.601 14.253) 22.648 ======================= Grid point 192 (64/75) ======================= q-point: (-0.49 -0.26 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 11.850 -11.850 -8.985) 19.015 1.520 ( 14.866 -14.866 -9.212) 22.953 2.155 ( 5.341 -5.341 -4.930) 9.019 2.284 ( 7.186 -7.186 6.315) 11.965 2.550 ( 10.428 -10.428 -6.144) 15.975 2.725 ( 1.249 -1.249 3.598) 4.008 2.889 ( 8.870 -8.870 -6.864) 14.300 3.020 ( 13.550 -13.550 7.935) 20.740 3.032 ( 7.571 -7.571 7.442) 13.039 3.418 ( 4.857 -4.857 11.386) 13.298 3.735 ( 7.670 -7.670 -3.665) 11.449 3.779 ( 9.829 -9.829 -1.776) 14.014 5.947 ( -3.164 3.164 -3.205) 5.504 5.990 ( -3.594 3.594 -1.076) 5.195 6.008 ( -1.270 1.270 1.355) 2.250 6.015 ( -2.942 2.942 -0.561) 4.198 6.278 ( 0.433 -0.433 0.184) 0.639 6.310 ( -1.480 1.480 1.728) 2.714 6.609 ( 3.668 -3.668 3.265) 6.129 6.629 ( 4.571 -4.571 6.102) 8.889 7.150 ( -3.480 3.480 -3.370) 5.965 7.189 ( -2.088 2.088 -0.772) 3.052 7.903 ( 14.507 -14.507 -10.682) 23.130 8.498 ( 13.602 -13.602 16.414) 25.287 ======================= Grid point 202 (65/75) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 0.000 2.125 0.000) 2.125 1.904 ( 0.000 11.002 0.000) 11.002 2.515 ( -0.000 -4.739 -0.000) 4.739 2.661 ( -0.000 -0.934 -0.000) 0.934 2.750 ( -0.000 -4.075 -0.000) 4.075 3.142 ( -0.000 -8.687 -0.000) 8.687 3.215 ( -0.000 -4.876 -0.000) 4.876 3.788 ( 0.000 0.704 0.000) 0.704 3.897 ( -0.000 -9.199 -0.000) 9.199 4.077 ( -0.000 -2.854 -0.000) 2.854 4.415 ( -0.000 -22.363 -0.000) 22.363 5.030 ( -0.000 -9.640 -0.000) 9.640 5.308 ( 0.000 12.215 0.000) 12.215 5.361 ( -0.000 -0.033 -0.000) 0.033 6.172 ( 0.000 1.866 0.000) 1.866 6.181 ( 0.000 0.921 0.000) 0.921 6.247 ( -0.000 -1.183 -0.000) 1.183 6.513 ( -0.000 -4.804 -0.000) 4.804 6.518 ( -0.000 -3.492 -0.000) 3.492 6.542 ( 0.000 6.526 0.000) 6.526 6.943 ( 0.000 1.008 0.000) 1.008 7.164 ( 0.000 1.690 0.000) 1.690 8.799 ( -0.000 -0.599 -0.000) 0.599 9.121 ( -0.000 -9.634 -0.000) 9.634 ======================= Grid point 203 (66/75) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 19.988 -3.249 -0.000) 20.250 2.066 ( 1.748 2.755 0.000) 3.263 2.524 ( 10.557 -3.746 -0.000) 11.202 2.649 ( 3.606 -10.339 -0.000) 10.950 2.664 ( 5.192 -7.143 -0.000) 8.830 2.956 ( -1.853 -7.942 -0.000) 8.156 3.168 ( 8.018 -5.690 -0.000) 9.832 3.545 ( -0.101 -9.197 -0.000) 9.198 3.905 ( 3.292 -23.525 -0.000) 23.754 3.928 ( 7.694 -18.745 -0.000) 20.263 4.024 ( 18.118 -14.127 -0.000) 22.974 4.616 ( -1.084 -23.023 -0.000) 23.049 5.558 ( 0.785 12.722 0.000) 12.746 5.601 ( 3.037 12.852 0.000) 13.206 6.053 ( -9.809 -1.193 0.000) 9.882 6.120 ( -5.307 -3.241 0.000) 6.218 6.268 ( 2.429 0.077 -0.000) 2.430 6.414 ( -0.622 -4.210 -0.000) 4.256 6.606 ( 12.749 -2.074 -0.000) 12.917 6.689 ( 3.206 3.390 0.000) 4.666 7.004 ( 3.031 2.248 -0.000) 3.774 7.214 ( 1.033 0.490 -0.000) 1.143 8.727 ( 7.248 -12.146 -0.000) 14.144 8.905 ( 2.632 -14.745 -0.000) 14.978 ======================= Grid point 205 (67/75) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( 5.824 -8.420 0.000) 10.238 2.066 ( 8.420 -5.824 0.000) 10.238 2.558 ( 12.736 -12.967 -0.000) 18.175 2.558 ( 12.967 -12.736 -0.000) 18.175 2.749 ( -3.235 -7.923 -0.000) 8.557 2.749 ( 7.923 3.235 -0.000) 8.557 3.364 ( 3.720 -16.210 -0.000) 16.632 3.364 ( 16.210 -3.720 -0.000) 16.632 3.707 ( 13.814 -19.029 -0.000) 23.514 3.707 ( 19.029 -13.814 -0.000) 23.514 4.223 ( 7.058 -20.304 -0.000) 21.495 4.223 ( 20.304 -7.058 -0.000) 21.495 5.815 ( -11.383 -0.388 0.000) 11.390 5.815 ( 0.388 11.383 0.000) 11.390 5.896 ( -8.253 -3.316 0.000) 8.894 5.896 ( 3.316 8.253 0.000) 8.894 6.329 ( -0.443 -2.942 -0.000) 2.975 6.329 ( 2.942 0.443 -0.000) 2.975 6.749 ( 3.528 -4.132 0.000) 5.433 6.749 ( 4.132 -3.528 0.000) 5.433 7.152 ( -2.221 -4.726 -0.000) 5.222 7.152 ( 4.726 2.221 -0.000) 5.222 8.712 ( 12.174 -13.377 0.000) 18.087 8.712 ( 13.377 -12.174 0.000) 18.087 ======================= Grid point 234 (68/75) ======================= q-point: (-0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -0.000 -6.281 -9.682) 11.541 1.472 ( -0.000 -23.007 -9.855) 25.029 2.144 ( 0.000 -4.635 4.452) 6.427 2.161 ( -0.000 -7.811 -5.167) 9.366 2.449 ( -0.000 -17.396 -9.250) 19.703 2.721 ( 0.000 -1.603 4.664) 4.931 2.785 ( 0.000 -6.974 4.447) 8.272 2.844 ( -0.000 -6.958 0.351) 6.967 3.002 ( 0.000 -11.965 6.477) 13.605 3.377 ( 0.000 -5.915 13.451) 14.694 3.605 ( -0.000 -2.890 -3.449) 4.500 3.730 ( -0.000 -15.153 -3.014) 15.450 5.950 ( -0.000 6.643 -1.816) 6.886 5.994 ( 0.000 7.621 -0.209) 7.624 6.042 ( -0.000 -2.516 -0.586) 2.583 6.095 ( -0.000 -1.447 -1.566) 2.132 6.275 ( 0.000 0.563 1.390) 1.500 6.336 ( 0.000 2.044 4.228) 4.696 6.507 ( 0.000 0.538 4.182) 4.216 6.614 ( 0.000 -6.443 4.917) 8.105 7.151 ( -0.000 8.211 -2.896) 8.707 7.271 ( -0.000 1.304 -1.103) 1.708 7.737 ( -0.000 -17.253 -11.145) 20.539 8.350 ( 0.000 -18.740 15.451) 24.289 ======================= Grid point 245 (69/75) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( -0.000 -3.510 -0.000) 3.510 2.059 ( 0.000 4.002 0.000) 4.002 2.390 ( -0.000 -7.769 -0.000) 7.769 2.621 ( -0.000 -2.991 -0.000) 2.991 2.622 ( -0.000 -8.947 -0.000) 8.947 2.975 ( -0.000 -8.083 -0.000) 8.083 3.088 ( -0.000 -8.094 -0.000) 8.094 3.602 ( -0.000 -19.489 -0.000) 19.489 3.770 ( -0.000 -2.271 -0.000) 2.271 3.847 ( -0.000 -18.822 -0.000) 18.822 3.888 ( -0.000 -29.473 -0.000) 29.473 4.633 ( -0.000 -24.683 -0.000) 24.683 5.551 ( 0.000 12.938 0.000) 12.938 5.570 ( 0.000 13.192 0.000) 13.192 6.171 ( -0.000 -2.018 -0.000) 2.018 6.197 ( 0.000 1.110 0.000) 1.110 6.209 ( -0.000 -2.550 -0.000) 2.550 6.421 ( -0.000 -4.348 -0.000) 4.348 6.464 ( -0.000 -1.714 -0.000) 1.714 6.649 ( 0.000 3.787 0.000) 3.787 6.974 ( 0.000 2.538 0.000) 2.538 7.203 ( 0.000 2.243 0.000) 2.243 8.652 ( -0.000 -14.039 -0.000) 14.039 8.882 ( -0.000 -15.359 -0.000) 15.359 ======================= Grid point 247 (70/75) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 21.195 -5.053 -0.000) 21.789 2.006 ( 1.883 -10.987 -0.000) 11.147 2.339 ( 9.623 -11.753 -0.000) 15.190 2.419 ( 2.011 -12.327 -0.000) 12.490 2.617 ( 4.973 1.097 -0.000) 5.093 2.803 ( -2.090 -7.957 -0.000) 8.227 3.049 ( 12.937 -6.220 -0.000) 14.355 3.309 ( 4.478 -13.553 -0.000) 14.274 3.380 ( 9.875 -25.071 -0.000) 26.945 3.502 ( 7.622 -22.552 -0.000) 23.805 3.862 ( 14.531 -5.293 -0.000) 15.465 4.160 ( 1.222 -22.475 -0.000) 22.508 5.801 ( 0.551 11.769 0.000) 11.782 5.827 ( 2.497 10.118 0.000) 10.422 6.029 ( -9.742 -1.137 0.000) 9.808 6.050 ( -5.974 -3.693 0.000) 7.023 6.273 ( 2.750 0.604 -0.000) 2.815 6.342 ( -0.616 -3.130 -0.000) 3.190 6.577 ( 10.717 -0.960 -0.000) 10.760 6.695 ( 2.449 -3.368 -0.000) 4.165 7.073 ( 2.505 4.894 0.000) 5.498 7.212 ( -3.047 -0.766 0.000) 3.142 8.429 ( 12.205 -16.254 -0.000) 20.326 8.562 ( 4.842 -19.867 -0.000) 20.448 ======================= Grid point 278 (71/75) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -0.000 0.000 -10.961) 10.961 1.173 ( -0.000 0.000 -10.961) 10.961 2.096 ( 0.000 -0.000 4.966) 4.966 2.096 ( 0.000 -0.000 4.966) 4.966 2.256 ( -0.000 0.000 -23.723) 23.723 2.712 ( 0.000 -0.000 4.585) 4.585 2.712 ( 0.000 -0.000 4.585) 4.585 2.729 ( 0.000 -0.000 7.266) 7.266 2.924 ( 0.000 -0.000 2.867) 2.867 3.325 ( 0.000 -0.000 14.731) 14.731 3.575 ( -0.000 0.000 -3.568) 3.568 3.575 ( -0.000 0.000 -3.568) 3.568 6.017 ( -0.000 0.000 -0.519) 0.519 6.017 ( -0.000 0.000 -0.519) 0.519 6.081 ( -0.000 0.000 -1.614) 1.614 6.081 ( -0.000 0.000 -1.614) 1.614 6.289 ( 0.000 -0.000 3.523) 3.523 6.368 ( 0.000 -0.000 7.401) 7.401 6.513 ( 0.000 -0.000 4.266) 4.266 6.513 ( 0.000 -0.000 4.266) 4.266 7.284 ( -0.000 0.000 -1.143) 1.143 7.284 ( -0.000 0.000 -1.143) 1.143 7.534 ( -0.000 0.000 -13.752) 13.752 8.131 ( 0.000 -0.000 13.363) 13.363 ======================= Grid point 291 (72/75) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( -0.000 -6.185 -0.000) 6.185 1.993 ( -0.000 -12.805 -0.000) 12.805 2.229 ( -0.000 -8.191 -0.000) 8.191 2.411 ( -0.000 -12.200 -0.000) 12.200 2.568 ( -0.000 -1.473 -0.000) 1.473 2.827 ( -0.000 -7.458 -0.000) 7.458 2.909 ( -0.000 -9.719 -0.000) 9.719 3.223 ( -0.000 -17.640 -0.000) 17.640 3.326 ( -0.000 -25.657 -0.000) 25.657 3.428 ( -0.000 -21.509 -0.000) 21.509 3.709 ( -0.000 -3.676 -0.000) 3.676 4.150 ( -0.000 -23.491 -0.000) 23.491 5.796 ( 0.000 11.805 0.000) 11.805 5.802 ( 0.000 10.317 0.000) 10.317 6.111 ( -0.000 -3.646 -0.000) 3.646 6.157 ( -0.000 -2.506 -0.000) 2.506 6.223 ( 0.000 1.535 0.000) 1.535 6.349 ( -0.000 -3.064 -0.000) 3.064 6.451 ( 0.000 0.106 0.000) 0.106 6.666 ( -0.000 -2.479 -0.000) 2.479 7.050 ( 0.000 5.284 0.000) 5.284 7.247 ( 0.000 2.154 0.000) 2.154 8.298 ( -0.000 -20.188 -0.000) 20.188 8.518 ( -0.000 -21.444 -0.000) 21.444 ======================= Grid point 293 (73/75) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 3.605 -23.121 -0.000) 23.400 1.626 ( 23.121 -3.605 -0.000) 23.400 2.196 ( 3.793 -9.236 -0.000) 9.985 2.196 ( 9.236 -3.793 -0.000) 9.985 2.650 ( -0.597 -5.916 0.000) 5.946 2.650 ( 5.916 0.597 0.000) 5.946 2.923 ( 6.790 -17.564 -0.000) 18.831 2.923 ( 17.564 -6.790 -0.000) 18.831 3.152 ( 7.392 -8.648 0.000) 11.377 3.152 ( 8.648 -7.392 0.000) 11.377 3.788 ( 2.556 -14.195 -0.000) 14.423 3.788 ( 14.195 -2.556 -0.000) 14.423 5.985 ( -5.267 -1.216 0.000) 5.406 5.985 ( 1.216 5.267 0.000) 5.406 6.012 ( -8.013 -0.162 0.000) 8.014 6.012 ( 0.162 8.013 0.000) 8.014 6.289 ( -0.660 -2.358 -0.000) 2.448 6.289 ( 2.358 0.660 -0.000) 2.448 6.563 ( 0.554 -8.573 -0.000) 8.591 6.563 ( 8.573 -0.554 -0.000) 8.591 7.192 ( -6.746 -0.949 0.000) 6.812 7.192 ( 0.949 6.746 0.000) 6.812 8.171 ( 12.167 -15.113 0.000) 19.402 8.171 ( 15.113 -12.167 0.000) 19.402 ======================= Grid point 336 (74/75) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -0.000 -4.866 -0.000) 4.866 1.588 ( -0.000 -24.097 -0.000) 24.097 2.091 ( -0.000 -5.355 -0.000) 5.355 2.169 ( -0.000 -11.568 -0.000) 11.568 2.571 ( 0.000 1.098 0.000) 1.098 2.672 ( -0.000 -7.732 -0.000) 7.732 2.736 ( -0.000 -7.110 -0.000) 7.110 2.840 ( -0.000 -17.296 -0.000) 17.296 3.061 ( -0.000 -4.978 -0.000) 4.978 3.107 ( -0.000 -9.857 -0.000) 9.857 3.642 ( -0.000 -2.765 -0.000) 2.765 3.764 ( -0.000 -14.796 -0.000) 14.796 5.963 ( 0.000 5.836 0.000) 5.836 6.002 ( 0.000 8.847 0.000) 8.847 6.047 ( -0.000 -2.527 -0.000) 2.527 6.117 ( -0.000 -1.467 -0.000) 1.467 6.253 ( 0.000 1.369 0.000) 1.369 6.298 ( -0.000 -2.256 -0.000) 2.256 6.458 ( 0.000 0.456 0.000) 0.456 6.557 ( -0.000 -7.461 -0.000) 7.461 7.181 ( 0.000 7.947 0.000) 7.947 7.283 ( 0.000 1.345 0.000) 1.345 7.957 ( -0.000 -12.664 -0.000) 12.664 8.087 ( -0.000 -20.819 -0.000) 20.819 ======================= Grid point 382 (75/75) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 0.000 -0.000 0.000) 0.000 1.297 ( 0.000 -0.000 0.000) 0.000 2.036 ( -0.000 0.000 -0.000) 0.000 2.036 ( -0.000 0.000 -0.000) 0.000 2.585 ( -0.000 0.000 -8.145) 8.145 2.585 ( 0.000 -0.000 8.145) 8.145 2.662 ( -0.000 0.000 -0.000) 0.000 2.662 ( -0.000 0.000 -0.000) 0.000 3.021 ( -0.000 0.000 -12.237) 12.237 3.021 ( 0.000 -0.000 12.237) 12.237 3.613 ( -0.000 0.000 -0.000) 0.000 3.613 ( -0.000 0.000 -0.000) 0.000 6.021 ( -0.000 0.000 -0.000) 0.000 6.021 ( -0.000 0.000 -0.000) 0.000 6.103 ( -0.000 0.000 -0.000) 0.000 6.103 ( -0.000 0.000 -0.000) 0.000 6.268 ( -0.000 0.000 -1.794) 1.794 6.268 ( 0.000 -0.000 1.794) 1.794 6.463 ( -0.000 0.000 -0.000) 0.000 6.463 ( -0.000 0.000 -0.000) 0.000 7.296 ( -0.000 0.000 -0.000) 0.000 7.296 ( -0.000 0.000 -0.000) 0.000 7.834 ( -0.000 0.000 -14.487) 14.487 7.834 ( 0.000 -0.000 14.487) 14.487 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15552 10.0 2284.157 2284.157 2372.687 -0.000 0.000 0.000 3/15552 20.0 297.750 297.750 159.322 -0.000 0.000 0.000 3/15552 30.0 107.716 107.716 46.363 -0.000 0.000 0.000 3/15552 40.0 60.939 60.939 24.064 -0.000 0.000 0.000 3/15552 50.0 41.567 41.567 15.658 -0.000 0.000 0.000 3/15552 60.0 31.290 31.290 11.434 -0.000 0.000 0.000 3/15552 70.0 25.029 25.029 8.955 -0.000 0.000 0.000 3/15552 80.0 20.859 20.859 7.348 -0.000 0.000 0.000 3/15552 90.0 17.898 17.898 6.231 -0.000 0.000 0.000 3/15552 100.0 15.692 15.692 5.413 -0.000 0.000 0.000 3/15552 110.0 13.987 13.987 4.790 -0.000 0.000 0.000 3/15552 120.0 12.628 12.628 4.300 -0.000 0.000 0.000 3/15552 130.0 11.520 11.520 3.904 -0.000 0.000 0.000 3/15552 140.0 10.597 10.597 3.577 -0.000 0.000 0.000 3/15552 150.0 9.816 9.816 3.303 -0.000 0.000 0.000 3/15552 160.0 9.146 9.146 3.069 -0.000 0.000 0.000 3/15552 170.0 8.565 8.565 2.867 -0.000 0.000 0.000 3/15552 180.0 8.055 8.055 2.691 -0.000 0.000 0.000 3/15552 190.0 7.604 7.604 2.536 -0.000 0.000 0.000 3/15552 200.0 7.202 7.202 2.399 -0.000 0.000 0.000 3/15552 210.0 6.842 6.842 2.276 -0.000 0.000 0.000 3/15552 220.0 6.517 6.517 2.165 -0.000 0.000 0.000 3/15552 230.0 6.222 6.222 2.065 -0.000 0.000 0.000 3/15552 240.0 5.953 5.953 1.974 -0.000 0.000 0.000 3/15552 250.0 5.706 5.706 1.891 -0.000 0.000 0.000 3/15552 260.0 5.480 5.480 1.815 -0.000 0.000 0.000 3/15552 270.0 5.271 5.271 1.744 -0.000 0.000 0.000 3/15552 280.0 5.078 5.078 1.680 -0.000 0.000 0.000 3/15552 290.0 4.899 4.899 1.619 -0.000 0.000 0.000 3/15552 300.0 4.732 4.732 1.563 -0.000 0.000 0.000 3/15552 310.0 4.576 4.576 1.511 -0.000 0.000 0.000 3/15552 320.0 4.430 4.430 1.463 -0.000 0.000 0.000 3/15552 330.0 4.293 4.293 1.417 -0.000 0.000 0.000 3/15552 340.0 4.165 4.165 1.374 -0.000 0.000 0.000 3/15552 350.0 4.044 4.044 1.334 -0.000 0.000 0.000 3/15552 360.0 3.930 3.930 1.296 -0.000 0.000 0.000 3/15552 370.0 3.822 3.822 1.260 -0.000 0.000 0.000 3/15552 380.0 3.720 3.720 1.226 -0.000 0.000 0.000 3/15552 390.0 3.624 3.624 1.194 -0.000 0.000 0.000 3/15552 400.0 3.532 3.532 1.164 -0.000 0.000 0.000 3/15552 410.0 3.445 3.445 1.135 -0.000 0.000 0.000 3/15552 420.0 3.362 3.362 1.107 -0.000 0.000 0.000 3/15552 430.0 3.283 3.283 1.081 -0.000 0.000 0.000 3/15552 440.0 3.208 3.208 1.056 -0.000 0.000 0.000 3/15552 450.0 3.136 3.136 1.032 -0.000 0.000 0.000 3/15552 460.0 3.067 3.067 1.009 -0.000 0.000 0.000 3/15552 470.0 3.002 3.002 0.988 -0.000 0.000 0.000 3/15552 480.0 2.939 2.939 0.967 -0.000 0.000 0.000 3/15552 490.0 2.878 2.878 0.947 -0.000 0.000 0.000 3/15552 500.0 2.820 2.820 0.928 -0.000 0.000 0.000 3/15552 510.0 2.765 2.765 0.909 -0.000 0.000 0.000 3/15552 520.0 2.711 2.711 0.892 -0.000 0.000 0.000 3/15552 530.0 2.660 2.660 0.875 -0.000 0.000 0.000 3/15552 540.0 2.610 2.610 0.858 -0.000 0.000 0.000 3/15552 550.0 2.562 2.562 0.842 -0.000 0.000 0.000 3/15552 560.0 2.516 2.516 0.827 -0.000 0.000 0.000 3/15552 570.0 2.472 2.472 0.813 -0.000 0.000 0.000 3/15552 580.0 2.429 2.429 0.799 -0.000 0.000 0.000 3/15552 590.0 2.388 2.388 0.785 -0.000 0.000 0.000 3/15552 600.0 2.348 2.348 0.772 -0.000 0.000 0.000 3/15552 610.0 2.309 2.309 0.759 -0.000 0.000 0.000 3/15552 620.0 2.272 2.272 0.747 -0.000 0.000 0.000 3/15552 630.0 2.236 2.236 0.735 -0.000 0.000 0.000 3/15552 640.0 2.201 2.201 0.723 -0.000 0.000 0.000 3/15552 650.0 2.167 2.167 0.712 -0.000 0.000 0.000 3/15552 660.0 2.134 2.134 0.701 -0.000 0.000 0.000 3/15552 670.0 2.102 2.102 0.691 -0.000 0.000 0.000 3/15552 680.0 2.071 2.071 0.680 -0.000 0.000 0.000 3/15552 690.0 2.041 2.041 0.670 -0.000 0.000 0.000 3/15552 700.0 2.011 2.011 0.661 -0.000 0.000 0.000 3/15552 710.0 1.983 1.983 0.651 -0.000 0.000 0.000 3/15552 720.0 1.955 1.955 0.642 -0.000 0.000 0.000 3/15552 730.0 1.929 1.929 0.633 -0.000 0.000 0.000 3/15552 740.0 1.902 1.902 0.625 -0.000 0.000 0.000 3/15552 750.0 1.877 1.877 0.616 -0.000 0.000 0.000 3/15552 760.0 1.852 1.852 0.608 -0.000 0.000 0.000 3/15552 770.0 1.828 1.828 0.600 -0.000 0.000 0.000 3/15552 780.0 1.805 1.805 0.593 -0.000 0.000 0.000 3/15552 790.0 1.782 1.782 0.585 -0.000 0.000 0.000 3/15552 800.0 1.759 1.759 0.578 -0.000 0.000 0.000 3/15552 810.0 1.738 1.738 0.571 -0.000 0.000 0.000 3/15552 820.0 1.716 1.716 0.564 -0.000 0.000 0.000 3/15552 830.0 1.696 1.696 0.557 -0.000 0.000 0.000 3/15552 840.0 1.676 1.676 0.550 -0.000 0.000 0.000 3/15552 850.0 1.656 1.656 0.544 -0.000 0.000 0.000 3/15552 860.0 1.637 1.637 0.537 -0.000 0.000 0.000 3/15552 870.0 1.618 1.618 0.531 -0.000 0.000 0.000 3/15552 880.0 1.599 1.599 0.525 -0.000 0.000 0.000 3/15552 890.0 1.581 1.581 0.519 -0.000 0.000 0.000 3/15552 900.0 1.564 1.564 0.513 -0.000 0.000 0.000 3/15552 910.0 1.546 1.546 0.508 -0.000 0.000 0.000 3/15552 920.0 1.530 1.530 0.502 -0.000 0.000 0.000 3/15552 930.0 1.513 1.513 0.497 -0.000 0.000 0.000 3/15552 940.0 1.497 1.497 0.491 -0.000 0.000 0.000 3/15552 950.0 1.481 1.481 0.486 -0.000 0.000 0.000 3/15552 960.0 1.466 1.466 0.481 -0.000 0.000 0.000 3/15552 970.0 1.451 1.451 0.476 -0.000 0.000 0.000 3/15552 980.0 1.436 1.436 0.471 -0.000 0.000 0.000 3/15552 990.0 1.421 1.421 0.467 -0.000 0.000 0.000 3/15552 1000.0 1.407 1.407 0.462 -0.000 0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m1972.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:35:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|