----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:58:03]------------------------- 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: [4 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.141865269999999 -7.252672085000000 0.000000000000000 b 2.141865269999999 7.252672085000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.129244230000001 Atomic positions (fractional): *1 La 0.51503051266342 0.48496948733658 0.75000000000000 138.905 2 La 0.48496948733658 0.51503051266342 0.25000000000000 138.905 *3 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 4 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *5 I 0.89688266899130 0.10311733100870 0.64396721953477 126.904 6 I 0.89688266899130 0.10311733100870 0.85603278046523 126.904 *7 I 0.61144047099697 0.38855952900303 0.56709420033951 126.904 *8 I 0.82773587080584 0.17226412919416 0.25000000000000 126.904 9 I 0.61144047099697 0.38855952900303 0.93290579966049 126.904 10 I 0.38855952900303 0.61144047099697 0.06709420033951 126.904 11 I 0.38855952900303 0.61144047099697 0.43290579966049 126.904 12 I 0.17226412919416 0.82773587080584 0.75000000000000 126.904 13 I 0.10311733100870 0.89688266899130 0.14396721953477 126.904 14 I 0.10311733100870 0.89688266899130 0.35603278046523 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.283730539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.505344170000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.129244230000001 Atomic positions (fractional): *1 La 0.00000000000000 0.48496948733658 0.75000000000000 138.905 > 1 2 La 0.50000000000000 0.01503051266342 0.25000000000000 138.905 > 2 3 La 0.50000000000000 0.98496948733658 0.75000000000000 138.905 > 1 4 La 0.00000000000000 0.51503051266342 0.25000000000000 138.905 > 2 *5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 3 6 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 4 7 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 3 8 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 4 *9 I 0.00000000000000 0.10311733100870 0.64396721953477 126.904 > 5 10 I 0.00000000000000 0.10311733100870 0.85603278046523 126.904 > 6 *11 I 0.00000000000000 0.38855952900303 0.56709420033951 126.904 > 7 *12 I 0.00000000000000 0.17226412919416 0.25000000000000 126.904 > 8 13 I 0.00000000000000 0.38855952900303 0.93290579966049 126.904 > 9 14 I 0.50000000000000 0.11144047099697 0.06709420033951 126.904 > 10 15 I 0.50000000000000 0.11144047099697 0.43290579966049 126.904 > 11 16 I 0.50000000000000 0.32773587080584 0.75000000000000 126.904 > 12 17 I 0.50000000000000 0.39688266899130 0.14396721953477 126.904 > 13 18 I 0.50000000000000 0.39688266899130 0.35603278046523 126.904 > 14 19 I 0.50000000000000 0.60311733100870 0.64396721953477 126.904 > 5 20 I 0.50000000000000 0.60311733100870 0.85603278046523 126.904 > 6 21 I 0.50000000000000 0.88855952900303 0.56709420033951 126.904 > 7 22 I 0.50000000000000 0.67226412919416 0.25000000000000 126.904 > 8 23 I 0.50000000000000 0.88855952900303 0.93290579966049 126.904 > 9 24 I 0.00000000000000 0.61144047099697 0.06709420033951 126.904 > 10 25 I 0.00000000000000 0.61144047099697 0.43290579966049 126.904 > 11 26 I 0.00000000000000 0.82773587080584 0.75000000000000 126.904 > 12 27 I 0.00000000000000 0.89688266899130 0.14396721953477 126.904 > 13 28 I 0.00000000000000 0.89688266899130 0.35603278046523 126.904 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.134922159999995 0.000000000000000 0.000000000000000 b 0.000000000000000 14.505344170000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.129244230000001 Atomic positions (fractional): *1 La 0.00000000000000 0.48496948733658 0.75000000000000 138.905 > 1 2 La 0.25000000000000 0.48496948733658 0.75000000000000 138.905 > 1 3 La 0.50000000000000 0.48496948733658 0.75000000000000 138.905 > 1 4 La 0.75000000000000 0.48496948733658 0.75000000000000 138.905 > 1 5 La 0.12500000000000 0.01503051266342 0.25000000000000 138.905 > 2 6 La 0.37500000000000 0.01503051266342 0.25000000000000 138.905 > 2 7 La 0.62500000000000 0.01503051266342 0.25000000000000 138.905 > 2 8 La 0.87500000000000 0.01503051266342 0.25000000000000 138.905 > 2 9 La 0.12500000000000 0.98496948733658 0.75000000000000 138.905 > 1 10 La 0.37500000000000 0.98496948733658 0.75000000000000 138.905 > 1 11 La 0.62500000000000 0.98496948733658 0.75000000000000 138.905 > 1 12 La 0.87500000000000 0.98496948733658 0.75000000000000 138.905 > 1 13 La 0.00000000000000 0.51503051266342 0.25000000000000 138.905 > 2 14 La 0.25000000000000 0.51503051266342 0.25000000000000 138.905 > 2 15 La 0.50000000000000 0.51503051266342 0.25000000000000 138.905 > 2 16 La 0.75000000000000 0.51503051266342 0.25000000000000 138.905 > 2 *17 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 3 18 Mg 0.25000000000000 0.00000000000000 0.50000000000000 24.305 > 3 19 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 3 20 Mg 0.75000000000000 0.00000000000000 0.50000000000000 24.305 > 3 21 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 4 22 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 4 23 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 4 24 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 4 25 Mg 0.12500000000000 0.50000000000000 0.50000000000000 24.305 > 3 26 Mg 0.37500000000000 0.50000000000000 0.50000000000000 24.305 > 3 27 Mg 0.62500000000000 0.50000000000000 0.50000000000000 24.305 > 3 28 Mg 0.87500000000000 0.50000000000000 0.50000000000000 24.305 > 3 29 Mg 0.12500000000000 0.50000000000000 0.00000000000000 24.305 > 4 30 Mg 0.37500000000000 0.50000000000000 0.00000000000000 24.305 > 4 31 Mg 0.62500000000000 0.50000000000000 0.00000000000000 24.305 > 4 32 Mg 0.87500000000000 0.50000000000000 0.00000000000000 24.305 > 4 *33 I 0.00000000000000 0.10311733100870 0.64396721953477 126.904 > 5 34 I 0.25000000000000 0.10311733100870 0.64396721953477 126.904 > 5 35 I 0.50000000000000 0.10311733100870 0.64396721953477 126.904 > 5 36 I 0.75000000000000 0.10311733100870 0.64396721953477 126.904 > 5 37 I 0.00000000000000 0.10311733100870 0.85603278046523 126.904 > 6 38 I 0.25000000000000 0.10311733100870 0.85603278046523 126.904 > 6 39 I 0.50000000000000 0.10311733100870 0.85603278046523 126.904 > 6 40 I 0.75000000000000 0.10311733100870 0.85603278046523 126.904 > 6 *41 I 0.00000000000000 0.38855952900303 0.56709420033951 126.904 > 7 42 I 0.25000000000000 0.38855952900303 0.56709420033951 126.904 > 7 43 I 0.50000000000000 0.38855952900303 0.56709420033951 126.904 > 7 44 I 0.75000000000000 0.38855952900303 0.56709420033951 126.904 > 7 *45 I 0.00000000000000 0.17226412919416 0.25000000000000 126.904 > 8 46 I 0.25000000000000 0.17226412919416 0.25000000000000 126.904 > 8 47 I 0.50000000000000 0.17226412919416 0.25000000000000 126.904 > 8 48 I 0.75000000000000 0.17226412919416 0.25000000000000 126.904 > 8 49 I 0.00000000000000 0.38855952900303 0.93290579966049 126.904 > 9 50 I 0.25000000000000 0.38855952900303 0.93290579966049 126.904 > 9 51 I 0.50000000000000 0.38855952900303 0.93290579966049 126.904 > 9 52 I 0.75000000000000 0.38855952900303 0.93290579966049 126.904 > 9 53 I 0.12500000000000 0.11144047099697 0.06709420033951 126.904 > 10 54 I 0.37500000000000 0.11144047099697 0.06709420033951 126.904 > 10 55 I 0.62500000000000 0.11144047099697 0.06709420033951 126.904 > 10 56 I 0.87500000000000 0.11144047099697 0.06709420033951 126.904 > 10 57 I 0.12500000000000 0.11144047099697 0.43290579966049 126.904 > 11 58 I 0.37500000000000 0.11144047099697 0.43290579966049 126.904 > 11 59 I 0.62500000000000 0.11144047099697 0.43290579966049 126.904 > 11 60 I 0.87500000000000 0.11144047099697 0.43290579966049 126.904 > 11 61 I 0.12500000000000 0.32773587080584 0.75000000000000 126.904 > 12 62 I 0.37500000000000 0.32773587080584 0.75000000000000 126.904 > 12 63 I 0.62500000000000 0.32773587080584 0.75000000000000 126.904 > 12 64 I 0.87500000000000 0.32773587080584 0.75000000000000 126.904 > 12 65 I 0.12500000000000 0.39688266899130 0.14396721953477 126.904 > 13 66 I 0.37500000000000 0.39688266899130 0.14396721953477 126.904 > 13 67 I 0.62500000000000 0.39688266899130 0.14396721953477 126.904 > 13 68 I 0.87500000000000 0.39688266899130 0.14396721953477 126.904 > 13 69 I 0.12500000000000 0.39688266899130 0.35603278046523 126.904 > 14 70 I 0.37500000000000 0.39688266899130 0.35603278046523 126.904 > 14 71 I 0.62500000000000 0.39688266899130 0.35603278046523 126.904 > 14 72 I 0.87500000000000 0.39688266899130 0.35603278046523 126.904 > 14 73 I 0.12500000000000 0.60311733100870 0.64396721953477 126.904 > 5 74 I 0.37500000000000 0.60311733100870 0.64396721953477 126.904 > 5 75 I 0.62500000000000 0.60311733100870 0.64396721953477 126.904 > 5 76 I 0.87500000000000 0.60311733100870 0.64396721953477 126.904 > 5 77 I 0.12500000000000 0.60311733100870 0.85603278046523 126.904 > 6 78 I 0.37500000000000 0.60311733100870 0.85603278046523 126.904 > 6 79 I 0.62500000000000 0.60311733100870 0.85603278046523 126.904 > 6 80 I 0.87500000000000 0.60311733100870 0.85603278046523 126.904 > 6 81 I 0.12500000000000 0.88855952900303 0.56709420033951 126.904 > 7 82 I 0.37500000000000 0.88855952900303 0.56709420033951 126.904 > 7 83 I 0.62500000000000 0.88855952900303 0.56709420033951 126.904 > 7 84 I 0.87500000000000 0.88855952900303 0.56709420033951 126.904 > 7 85 I 0.12500000000000 0.67226412919416 0.25000000000000 126.904 > 8 86 I 0.37500000000000 0.67226412919416 0.25000000000000 126.904 > 8 87 I 0.62500000000000 0.67226412919416 0.25000000000000 126.904 > 8 88 I 0.87500000000000 0.67226412919416 0.25000000000000 126.904 > 8 89 I 0.12500000000000 0.88855952900303 0.93290579966049 126.904 > 9 90 I 0.37500000000000 0.88855952900303 0.93290579966049 126.904 > 9 91 I 0.62500000000000 0.88855952900303 0.93290579966049 126.904 > 9 92 I 0.87500000000000 0.88855952900303 0.93290579966049 126.904 > 9 93 I 0.00000000000000 0.61144047099697 0.06709420033951 126.904 > 10 94 I 0.25000000000000 0.61144047099697 0.06709420033951 126.904 > 10 95 I 0.50000000000000 0.61144047099697 0.06709420033951 126.904 > 10 96 I 0.75000000000000 0.61144047099697 0.06709420033951 126.904 > 10 97 I 0.00000000000000 0.61144047099697 0.43290579966049 126.904 > 11 98 I 0.25000000000000 0.61144047099697 0.43290579966049 126.904 > 11 99 I 0.50000000000000 0.61144047099697 0.43290579966049 126.904 > 11 100 I 0.75000000000000 0.61144047099697 0.43290579966049 126.904 > 11 101 I 0.00000000000000 0.82773587080584 0.75000000000000 126.904 > 12 102 I 0.25000000000000 0.82773587080584 0.75000000000000 126.904 > 12 103 I 0.50000000000000 0.82773587080584 0.75000000000000 126.904 > 12 104 I 0.75000000000000 0.82773587080584 0.75000000000000 126.904 > 12 105 I 0.00000000000000 0.89688266899130 0.14396721953477 126.904 > 13 106 I 0.25000000000000 0.89688266899130 0.14396721953477 126.904 > 13 107 I 0.50000000000000 0.89688266899130 0.14396721953477 126.904 > 13 108 I 0.75000000000000 0.89688266899130 0.14396721953477 126.904 > 13 109 I 0.00000000000000 0.89688266899130 0.35603278046523 126.904 > 14 110 I 0.25000000000000 0.89688266899130 0.35603278046523 126.904 > 14 111 I 0.50000000000000 0.89688266899130 0.35603278046523 126.904 > 14 112 I 0.75000000000000 0.89688266899130 0.35603278046523 126.904 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2591417 0.0000000 0.0000000 0.0000000 4.0717624 0.0000000 0.0000000 0.0000000 5.3165198 -------------------------- Born effective charges -------------------------- 1 La 4.6118529 0.0000000 0.0000000 0.0000000 2.3784253 0.0000000 0.0000000 0.0000000 3.3910838 2 La 4.6118529 0.0000000 0.0000000 0.0000000 2.3784253 0.0000000 0.0000000 0.0000000 3.3910838 3 Mg 2.5929453 0.0000000 0.0000000 0.0000000 1.2036405 0.0003345 0.0000000 -0.1313090 2.9907768 4 Mg 2.5929453 0.0000000 0.0000000 0.0000000 1.2036405 -0.0003345 0.0000000 0.1313090 2.9907768 5 I -1.3484818 0.0000000 0.0000000 0.0000000 -0.5960326 0.1636223 0.0000000 0.1392535 -1.4011141 6 I -1.3484818 0.0000000 0.0000000 0.0000000 -0.5960326 -0.1636223 0.0000000 -0.1392535 -1.4011141 7 I -1.2902858 0.0000000 0.0000000 0.0000000 -0.6251133 0.0035805 0.0000000 0.0223814 -1.5613757 8 I -1.9272630 0.0000000 0.0000000 0.0000000 -1.1397738 0.0000000 0.0000000 0.0000000 -0.4568810 9 I -1.2902858 0.0000000 0.0000000 0.0000000 -0.6251133 -0.0035805 0.0000000 -0.0223814 -1.5613757 10 I -1.2902858 0.0000000 0.0000000 0.0000000 -0.6251133 -0.0035805 0.0000000 -0.0223814 -1.5613757 11 I -1.2902858 0.0000000 0.0000000 0.0000000 -0.6251133 0.0035805 0.0000000 0.0223814 -1.5613757 12 I -1.9272630 0.0000000 0.0000000 0.0000000 -1.1397738 0.0000000 0.0000000 0.0000000 -0.4568810 13 I -1.3484818 0.0000000 0.0000000 0.0000000 -0.5960326 -0.1636223 0.0000000 -0.1392535 -1.4011141 14 I -1.3484818 0.0000000 0.0000000 0.0000000 -0.5960326 0.1636223 0.0000000 0.1392535 -1.4011141 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 9168/9168 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1028 Number of blocks in projector: 1028 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 132 Use standard eigh solver. Tree of FC basis block matrices: - (1028, 1007), data: False |-- (132, 132), data: True |-- (156, 156), data: True |-- (170, 165), data: True |-- (170, 165), data: True |-- (170, 165), data: True |-- (230, 224), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 240 - Time: 1.074 Solver_block: 200 / 240 - Time: 1.093 Solver_block: 240 / 240 - Time: 0.508 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.705 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 9168/9168 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1028 Number of blocks in projector: 1028 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 132 Use standard eigh solver. Tree of FC basis block matrices: - (1028, 1007), data: False |-- (132, 132), data: True |-- (156, 156), data: True |-- (170, 165), data: True |-- (170, 165), data: True |-- (170, 165), data: True |-- (230, 224), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:58:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:58:17]------------------------- 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): [4 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.141865269999999 -7.252672085000000 0.000000000000000 b 2.141865269999999 7.252672085000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.129244230000001 Atomic positions (fractional): 1 La 0.51503051266342 0.48496948733658 0.75000000000000 138.905 2 La 0.48496948733658 0.51503051266342 0.25000000000000 138.905 3 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 4 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 5 I 0.89688266899130 0.10311733100870 0.64396721953477 126.904 6 I 0.89688266899130 0.10311733100870 0.85603278046523 126.904 7 I 0.61144047099697 0.38855952900303 0.56709420033951 126.904 8 I 0.82773587080584 0.17226412919416 0.25000000000000 126.904 9 I 0.61144047099697 0.38855952900303 0.93290579966049 126.904 10 I 0.38855952900303 0.61144047099697 0.06709420033951 126.904 11 I 0.38855952900303 0.61144047099697 0.43290579966049 126.904 12 I 0.17226412919416 0.82773587080584 0.75000000000000 126.904 13 I 0.10311733100870 0.89688266899130 0.14396721953477 126.904 14 I 0.10311733100870 0.89688266899130 0.35603278046523 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.134922159999995 0.000000000000000 0.000000000000000 b 0.000000000000000 14.505344170000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.129244230000001 Atomic positions (fractional): 1 La 0.00000000000000 0.48496948733658 0.75000000000000 138.905 > 1 2 La 0.25000000000000 0.48496948733658 0.75000000000000 138.905 > 1 3 La 0.50000000000000 0.48496948733658 0.75000000000000 138.905 > 1 4 La 0.75000000000000 0.48496948733658 0.75000000000000 138.905 > 1 5 La 0.12500000000000 0.01503051266342 0.25000000000000 138.905 > 5 6 La 0.37500000000000 0.01503051266342 0.25000000000000 138.905 > 5 7 La 0.62500000000000 0.01503051266342 0.25000000000000 138.905 > 5 8 La 0.87500000000000 0.01503051266342 0.25000000000000 138.905 > 5 9 La 0.12500000000000 0.98496948733658 0.75000000000000 138.905 > 1 10 La 0.37500000000000 0.98496948733658 0.75000000000000 138.905 > 1 11 La 0.62500000000000 0.98496948733658 0.75000000000000 138.905 > 1 12 La 0.87500000000000 0.98496948733658 0.75000000000000 138.905 > 1 13 La 0.00000000000000 0.51503051266342 0.25000000000000 138.905 > 5 14 La 0.25000000000000 0.51503051266342 0.25000000000000 138.905 > 5 15 La 0.50000000000000 0.51503051266342 0.25000000000000 138.905 > 5 16 La 0.75000000000000 0.51503051266342 0.25000000000000 138.905 > 5 17 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 17 18 Mg 0.25000000000000 0.00000000000000 0.50000000000000 24.305 > 17 19 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 17 20 Mg 0.75000000000000 0.00000000000000 0.50000000000000 24.305 > 17 21 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 21 22 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 21 23 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 21 24 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 21 25 Mg 0.12500000000000 0.50000000000000 0.50000000000000 24.305 > 17 26 Mg 0.37500000000000 0.50000000000000 0.50000000000000 24.305 > 17 27 Mg 0.62500000000000 0.50000000000000 0.50000000000000 24.305 > 17 28 Mg 0.87500000000000 0.50000000000000 0.50000000000000 24.305 > 17 29 Mg 0.12500000000000 0.50000000000000 0.00000000000000 24.305 > 21 30 Mg 0.37500000000000 0.50000000000000 0.00000000000000 24.305 > 21 31 Mg 0.62500000000000 0.50000000000000 0.00000000000000 24.305 > 21 32 Mg 0.87500000000000 0.50000000000000 0.00000000000000 24.305 > 21 33 I 0.00000000000000 0.10311733100870 0.64396721953477 126.904 > 33 34 I 0.25000000000000 0.10311733100870 0.64396721953477 126.904 > 33 35 I 0.50000000000000 0.10311733100870 0.64396721953477 126.904 > 33 36 I 0.75000000000000 0.10311733100870 0.64396721953477 126.904 > 33 37 I 0.00000000000000 0.10311733100870 0.85603278046523 126.904 > 37 38 I 0.25000000000000 0.10311733100870 0.85603278046523 126.904 > 37 39 I 0.50000000000000 0.10311733100870 0.85603278046523 126.904 > 37 40 I 0.75000000000000 0.10311733100870 0.85603278046523 126.904 > 37 41 I 0.00000000000000 0.38855952900303 0.56709420033951 126.904 > 41 42 I 0.25000000000000 0.38855952900303 0.56709420033951 126.904 > 41 43 I 0.50000000000000 0.38855952900303 0.56709420033951 126.904 > 41 44 I 0.75000000000000 0.38855952900303 0.56709420033951 126.904 > 41 45 I 0.00000000000000 0.17226412919416 0.25000000000000 126.904 > 45 46 I 0.25000000000000 0.17226412919416 0.25000000000000 126.904 > 45 47 I 0.50000000000000 0.17226412919416 0.25000000000000 126.904 > 45 48 I 0.75000000000000 0.17226412919416 0.25000000000000 126.904 > 45 49 I 0.00000000000000 0.38855952900303 0.93290579966049 126.904 > 49 50 I 0.25000000000000 0.38855952900303 0.93290579966049 126.904 > 49 51 I 0.50000000000000 0.38855952900303 0.93290579966049 126.904 > 49 52 I 0.75000000000000 0.38855952900303 0.93290579966049 126.904 > 49 53 I 0.12500000000000 0.11144047099697 0.06709420033951 126.904 > 53 54 I 0.37500000000000 0.11144047099697 0.06709420033951 126.904 > 53 55 I 0.62500000000000 0.11144047099697 0.06709420033951 126.904 > 53 56 I 0.87500000000000 0.11144047099697 0.06709420033951 126.904 > 53 57 I 0.12500000000000 0.11144047099697 0.43290579966049 126.904 > 57 58 I 0.37500000000000 0.11144047099697 0.43290579966049 126.904 > 57 59 I 0.62500000000000 0.11144047099697 0.43290579966049 126.904 > 57 60 I 0.87500000000000 0.11144047099697 0.43290579966049 126.904 > 57 61 I 0.12500000000000 0.32773587080584 0.75000000000000 126.904 > 61 62 I 0.37500000000000 0.32773587080584 0.75000000000000 126.904 > 61 63 I 0.62500000000000 0.32773587080584 0.75000000000000 126.904 > 61 64 I 0.87500000000000 0.32773587080584 0.75000000000000 126.904 > 61 65 I 0.12500000000000 0.39688266899130 0.14396721953477 126.904 > 65 66 I 0.37500000000000 0.39688266899130 0.14396721953477 126.904 > 65 67 I 0.62500000000000 0.39688266899130 0.14396721953477 126.904 > 65 68 I 0.87500000000000 0.39688266899130 0.14396721953477 126.904 > 65 69 I 0.12500000000000 0.39688266899130 0.35603278046523 126.904 > 69 70 I 0.37500000000000 0.39688266899130 0.35603278046523 126.904 > 69 71 I 0.62500000000000 0.39688266899130 0.35603278046523 126.904 > 69 72 I 0.87500000000000 0.39688266899130 0.35603278046523 126.904 > 69 73 I 0.12500000000000 0.60311733100870 0.64396721953477 126.904 > 33 74 I 0.37500000000000 0.60311733100870 0.64396721953477 126.904 > 33 75 I 0.62500000000000 0.60311733100870 0.64396721953477 126.904 > 33 76 I 0.87500000000000 0.60311733100870 0.64396721953477 126.904 > 33 77 I 0.12500000000000 0.60311733100870 0.85603278046523 126.904 > 37 78 I 0.37500000000000 0.60311733100870 0.85603278046523 126.904 > 37 79 I 0.62500000000000 0.60311733100870 0.85603278046523 126.904 > 37 80 I 0.87500000000000 0.60311733100870 0.85603278046523 126.904 > 37 81 I 0.12500000000000 0.88855952900303 0.56709420033951 126.904 > 41 82 I 0.37500000000000 0.88855952900303 0.56709420033951 126.904 > 41 83 I 0.62500000000000 0.88855952900303 0.56709420033951 126.904 > 41 84 I 0.87500000000000 0.88855952900303 0.56709420033951 126.904 > 41 85 I 0.12500000000000 0.67226412919416 0.25000000000000 126.904 > 45 86 I 0.37500000000000 0.67226412919416 0.25000000000000 126.904 > 45 87 I 0.62500000000000 0.67226412919416 0.25000000000000 126.904 > 45 88 I 0.87500000000000 0.67226412919416 0.25000000000000 126.904 > 45 89 I 0.12500000000000 0.88855952900303 0.93290579966049 126.904 > 49 90 I 0.37500000000000 0.88855952900303 0.93290579966049 126.904 > 49 91 I 0.62500000000000 0.88855952900303 0.93290579966049 126.904 > 49 92 I 0.87500000000000 0.88855952900303 0.93290579966049 126.904 > 49 93 I 0.00000000000000 0.61144047099697 0.06709420033951 126.904 > 53 94 I 0.25000000000000 0.61144047099697 0.06709420033951 126.904 > 53 95 I 0.50000000000000 0.61144047099697 0.06709420033951 126.904 > 53 96 I 0.75000000000000 0.61144047099697 0.06709420033951 126.904 > 53 97 I 0.00000000000000 0.61144047099697 0.43290579966049 126.904 > 57 98 I 0.25000000000000 0.61144047099697 0.43290579966049 126.904 > 57 99 I 0.50000000000000 0.61144047099697 0.43290579966049 126.904 > 57 100 I 0.75000000000000 0.61144047099697 0.43290579966049 126.904 > 57 101 I 0.00000000000000 0.82773587080584 0.75000000000000 126.904 > 61 102 I 0.25000000000000 0.82773587080584 0.75000000000000 126.904 > 61 103 I 0.50000000000000 0.82773587080584 0.75000000000000 126.904 > 61 104 I 0.75000000000000 0.82773587080584 0.75000000000000 126.904 > 61 105 I 0.00000000000000 0.89688266899130 0.14396721953477 126.904 > 65 106 I 0.25000000000000 0.89688266899130 0.14396721953477 126.904 > 65 107 I 0.50000000000000 0.89688266899130 0.14396721953477 126.904 > 65 108 I 0.75000000000000 0.89688266899130 0.14396721953477 126.904 > 65 109 I 0.00000000000000 0.89688266899130 0.35603278046523 126.904 > 69 110 I 0.25000000000000 0.89688266899130 0.35603278046523 126.904 > 69 111 I 0.50000000000000 0.89688266899130 0.35603278046523 126.904 > 69 112 I 0.75000000000000 0.89688266899130 0.35603278046523 126.904 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2591417 0.0000000 0.0000000 0.0000000 4.0717624 0.0000000 0.0000000 0.0000000 5.3165198 -------------------------- Born effective charges -------------------------- 1 La 4.6118529 0.0000000 0.0000000 0.0000000 2.3784253 0.0000000 0.0000000 0.0000000 3.3910838 2 La 4.6118529 0.0000000 0.0000000 0.0000000 2.3784253 0.0000000 0.0000000 0.0000000 3.3910838 3 Mg 2.5929453 0.0000000 0.0000000 0.0000000 1.2036405 0.0003345 0.0000000 -0.1313090 2.9907768 4 Mg 2.5929453 0.0000000 0.0000000 0.0000000 1.2036405 -0.0003345 0.0000000 0.1313090 2.9907768 5 I -1.3484818 0.0000000 0.0000000 0.0000000 -0.5960326 0.1636223 0.0000000 0.1392535 -1.4011141 6 I -1.3484818 0.0000000 0.0000000 0.0000000 -0.5960326 -0.1636223 0.0000000 -0.1392535 -1.4011141 7 I -1.2902858 0.0000000 0.0000000 0.0000000 -0.6251133 0.0035805 0.0000000 0.0223814 -1.5613757 8 I -1.9272630 0.0000000 0.0000000 0.0000000 -1.1397738 0.0000000 0.0000000 0.0000000 -0.4568810 9 I -1.2902858 0.0000000 0.0000000 0.0000000 -0.6251133 -0.0035805 0.0000000 -0.0223814 -1.5613757 10 I -1.2902858 0.0000000 0.0000000 0.0000000 -0.6251133 -0.0035805 0.0000000 -0.0223814 -1.5613757 11 I -1.2902858 0.0000000 0.0000000 0.0000000 -0.6251133 0.0035805 0.0000000 0.0223814 -1.5613757 12 I -1.9272630 0.0000000 0.0000000 0.0000000 -1.1397738 0.0000000 0.0000000 0.0000000 -0.4568810 13 I -1.3484818 0.0000000 0.0000000 0.0000000 -0.5960326 -0.1636223 0.0000000 -0.1392535 -1.4011141 14 I -1.3484818 0.0000000 0.0000000 0.0000000 -0.5960326 0.1636223 0.0000000 0.1392535 -1.4011141 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, 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] Computing fc3[ 33, 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] Computing fc3[ 41, 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] Computing fc3[ 45, 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 (xyy) -0.00000000 (xyy) -0.00000000 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:58:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:58:32]------------------------- 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): [4 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.141865269999999 -7.252672085000000 0.000000000000000 b 2.141865269999999 7.252672085000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.129244230000001 Atomic positions (fractional): 1 La 0.51503051266342 0.48496948733658 0.75000000000000 138.905 2 La 0.48496948733658 0.51503051266342 0.25000000000000 138.905 3 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 4 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 5 I 0.89688266899130 0.10311733100870 0.64396721953477 126.904 6 I 0.89688266899130 0.10311733100870 0.85603278046523 126.904 7 I 0.61144047099697 0.38855952900303 0.56709420033951 126.904 8 I 0.82773587080584 0.17226412919416 0.25000000000000 126.904 9 I 0.61144047099697 0.38855952900303 0.93290579966049 126.904 10 I 0.38855952900303 0.61144047099697 0.06709420033951 126.904 11 I 0.38855952900303 0.61144047099697 0.43290579966049 126.904 12 I 0.17226412919416 0.82773587080584 0.75000000000000 126.904 13 I 0.10311733100870 0.89688266899130 0.14396721953477 126.904 14 I 0.10311733100870 0.89688266899130 0.35603278046523 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.134922159999995 0.000000000000000 0.000000000000000 b 0.000000000000000 14.505344170000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.129244230000001 Atomic positions (fractional): 1 La 0.00000000000000 0.48496948733658 0.75000000000000 138.905 > 1 2 La 0.25000000000000 0.48496948733658 0.75000000000000 138.905 > 1 3 La 0.50000000000000 0.48496948733658 0.75000000000000 138.905 > 1 4 La 0.75000000000000 0.48496948733658 0.75000000000000 138.905 > 1 5 La 0.12500000000000 0.01503051266342 0.25000000000000 138.905 > 5 6 La 0.37500000000000 0.01503051266342 0.25000000000000 138.905 > 5 7 La 0.62500000000000 0.01503051266342 0.25000000000000 138.905 > 5 8 La 0.87500000000000 0.01503051266342 0.25000000000000 138.905 > 5 9 La 0.12500000000000 0.98496948733658 0.75000000000000 138.905 > 1 10 La 0.37500000000000 0.98496948733658 0.75000000000000 138.905 > 1 11 La 0.62500000000000 0.98496948733658 0.75000000000000 138.905 > 1 12 La 0.87500000000000 0.98496948733658 0.75000000000000 138.905 > 1 13 La 0.00000000000000 0.51503051266342 0.25000000000000 138.905 > 5 14 La 0.25000000000000 0.51503051266342 0.25000000000000 138.905 > 5 15 La 0.50000000000000 0.51503051266342 0.25000000000000 138.905 > 5 16 La 0.75000000000000 0.51503051266342 0.25000000000000 138.905 > 5 17 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 17 18 Mg 0.25000000000000 0.00000000000000 0.50000000000000 24.305 > 17 19 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 17 20 Mg 0.75000000000000 0.00000000000000 0.50000000000000 24.305 > 17 21 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 21 22 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 21 23 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 21 24 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 21 25 Mg 0.12500000000000 0.50000000000000 0.50000000000000 24.305 > 17 26 Mg 0.37500000000000 0.50000000000000 0.50000000000000 24.305 > 17 27 Mg 0.62500000000000 0.50000000000000 0.50000000000000 24.305 > 17 28 Mg 0.87500000000000 0.50000000000000 0.50000000000000 24.305 > 17 29 Mg 0.12500000000000 0.50000000000000 0.00000000000000 24.305 > 21 30 Mg 0.37500000000000 0.50000000000000 0.00000000000000 24.305 > 21 31 Mg 0.62500000000000 0.50000000000000 0.00000000000000 24.305 > 21 32 Mg 0.87500000000000 0.50000000000000 0.00000000000000 24.305 > 21 33 I 0.00000000000000 0.10311733100870 0.64396721953477 126.904 > 33 34 I 0.25000000000000 0.10311733100870 0.64396721953477 126.904 > 33 35 I 0.50000000000000 0.10311733100870 0.64396721953477 126.904 > 33 36 I 0.75000000000000 0.10311733100870 0.64396721953477 126.904 > 33 37 I 0.00000000000000 0.10311733100870 0.85603278046523 126.904 > 37 38 I 0.25000000000000 0.10311733100870 0.85603278046523 126.904 > 37 39 I 0.50000000000000 0.10311733100870 0.85603278046523 126.904 > 37 40 I 0.75000000000000 0.10311733100870 0.85603278046523 126.904 > 37 41 I 0.00000000000000 0.38855952900303 0.56709420033951 126.904 > 41 42 I 0.25000000000000 0.38855952900303 0.56709420033951 126.904 > 41 43 I 0.50000000000000 0.38855952900303 0.56709420033951 126.904 > 41 44 I 0.75000000000000 0.38855952900303 0.56709420033951 126.904 > 41 45 I 0.00000000000000 0.17226412919416 0.25000000000000 126.904 > 45 46 I 0.25000000000000 0.17226412919416 0.25000000000000 126.904 > 45 47 I 0.50000000000000 0.17226412919416 0.25000000000000 126.904 > 45 48 I 0.75000000000000 0.17226412919416 0.25000000000000 126.904 > 45 49 I 0.00000000000000 0.38855952900303 0.93290579966049 126.904 > 49 50 I 0.25000000000000 0.38855952900303 0.93290579966049 126.904 > 49 51 I 0.50000000000000 0.38855952900303 0.93290579966049 126.904 > 49 52 I 0.75000000000000 0.38855952900303 0.93290579966049 126.904 > 49 53 I 0.12500000000000 0.11144047099697 0.06709420033951 126.904 > 53 54 I 0.37500000000000 0.11144047099697 0.06709420033951 126.904 > 53 55 I 0.62500000000000 0.11144047099697 0.06709420033951 126.904 > 53 56 I 0.87500000000000 0.11144047099697 0.06709420033951 126.904 > 53 57 I 0.12500000000000 0.11144047099697 0.43290579966049 126.904 > 57 58 I 0.37500000000000 0.11144047099697 0.43290579966049 126.904 > 57 59 I 0.62500000000000 0.11144047099697 0.43290579966049 126.904 > 57 60 I 0.87500000000000 0.11144047099697 0.43290579966049 126.904 > 57 61 I 0.12500000000000 0.32773587080584 0.75000000000000 126.904 > 61 62 I 0.37500000000000 0.32773587080584 0.75000000000000 126.904 > 61 63 I 0.62500000000000 0.32773587080584 0.75000000000000 126.904 > 61 64 I 0.87500000000000 0.32773587080584 0.75000000000000 126.904 > 61 65 I 0.12500000000000 0.39688266899130 0.14396721953477 126.904 > 65 66 I 0.37500000000000 0.39688266899130 0.14396721953477 126.904 > 65 67 I 0.62500000000000 0.39688266899130 0.14396721953477 126.904 > 65 68 I 0.87500000000000 0.39688266899130 0.14396721953477 126.904 > 65 69 I 0.12500000000000 0.39688266899130 0.35603278046523 126.904 > 69 70 I 0.37500000000000 0.39688266899130 0.35603278046523 126.904 > 69 71 I 0.62500000000000 0.39688266899130 0.35603278046523 126.904 > 69 72 I 0.87500000000000 0.39688266899130 0.35603278046523 126.904 > 69 73 I 0.12500000000000 0.60311733100870 0.64396721953477 126.904 > 33 74 I 0.37500000000000 0.60311733100870 0.64396721953477 126.904 > 33 75 I 0.62500000000000 0.60311733100870 0.64396721953477 126.904 > 33 76 I 0.87500000000000 0.60311733100870 0.64396721953477 126.904 > 33 77 I 0.12500000000000 0.60311733100870 0.85603278046523 126.904 > 37 78 I 0.37500000000000 0.60311733100870 0.85603278046523 126.904 > 37 79 I 0.62500000000000 0.60311733100870 0.85603278046523 126.904 > 37 80 I 0.87500000000000 0.60311733100870 0.85603278046523 126.904 > 37 81 I 0.12500000000000 0.88855952900303 0.56709420033951 126.904 > 41 82 I 0.37500000000000 0.88855952900303 0.56709420033951 126.904 > 41 83 I 0.62500000000000 0.88855952900303 0.56709420033951 126.904 > 41 84 I 0.87500000000000 0.88855952900303 0.56709420033951 126.904 > 41 85 I 0.12500000000000 0.67226412919416 0.25000000000000 126.904 > 45 86 I 0.37500000000000 0.67226412919416 0.25000000000000 126.904 > 45 87 I 0.62500000000000 0.67226412919416 0.25000000000000 126.904 > 45 88 I 0.87500000000000 0.67226412919416 0.25000000000000 126.904 > 45 89 I 0.12500000000000 0.88855952900303 0.93290579966049 126.904 > 49 90 I 0.37500000000000 0.88855952900303 0.93290579966049 126.904 > 49 91 I 0.62500000000000 0.88855952900303 0.93290579966049 126.904 > 49 92 I 0.87500000000000 0.88855952900303 0.93290579966049 126.904 > 49 93 I 0.00000000000000 0.61144047099697 0.06709420033951 126.904 > 53 94 I 0.25000000000000 0.61144047099697 0.06709420033951 126.904 > 53 95 I 0.50000000000000 0.61144047099697 0.06709420033951 126.904 > 53 96 I 0.75000000000000 0.61144047099697 0.06709420033951 126.904 > 53 97 I 0.00000000000000 0.61144047099697 0.43290579966049 126.904 > 57 98 I 0.25000000000000 0.61144047099697 0.43290579966049 126.904 > 57 99 I 0.50000000000000 0.61144047099697 0.43290579966049 126.904 > 57 100 I 0.75000000000000 0.61144047099697 0.43290579966049 126.904 > 57 101 I 0.00000000000000 0.82773587080584 0.75000000000000 126.904 > 61 102 I 0.25000000000000 0.82773587080584 0.75000000000000 126.904 > 61 103 I 0.50000000000000 0.82773587080584 0.75000000000000 126.904 > 61 104 I 0.75000000000000 0.82773587080584 0.75000000000000 126.904 > 61 105 I 0.00000000000000 0.89688266899130 0.14396721953477 126.904 > 65 106 I 0.25000000000000 0.89688266899130 0.14396721953477 126.904 > 65 107 I 0.50000000000000 0.89688266899130 0.14396721953477 126.904 > 65 108 I 0.75000000000000 0.89688266899130 0.14396721953477 126.904 > 65 109 I 0.00000000000000 0.89688266899130 0.35603278046523 126.904 > 69 110 I 0.25000000000000 0.89688266899130 0.35603278046523 126.904 > 69 111 I 0.50000000000000 0.89688266899130 0.35603278046523 126.904 > 69 112 I 0.75000000000000 0.89688266899130 0.35603278046523 126.904 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.2591417 0.0000000 0.0000000 0.0000000 4.0717624 0.0000000 0.0000000 0.0000000 5.3165198 -------------------------- Born effective charges -------------------------- 1 La 4.6118529 0.0000000 0.0000000 0.0000000 2.3784253 0.0000000 0.0000000 0.0000000 3.3910838 2 La 4.6118529 0.0000000 0.0000000 0.0000000 2.3784253 0.0000000 0.0000000 0.0000000 3.3910838 3 Mg 2.5929453 0.0000000 0.0000000 0.0000000 1.2036405 0.0003345 0.0000000 -0.1313090 2.9907768 4 Mg 2.5929453 0.0000000 0.0000000 0.0000000 1.2036405 -0.0003345 0.0000000 0.1313090 2.9907768 5 I -1.3484818 0.0000000 0.0000000 0.0000000 -0.5960326 0.1636223 0.0000000 0.1392535 -1.4011141 6 I -1.3484818 0.0000000 0.0000000 0.0000000 -0.5960326 -0.1636223 0.0000000 -0.1392535 -1.4011141 7 I -1.2902858 0.0000000 0.0000000 0.0000000 -0.6251133 0.0035805 0.0000000 0.0223814 -1.5613757 8 I -1.9272630 0.0000000 0.0000000 0.0000000 -1.1397738 0.0000000 0.0000000 0.0000000 -0.4568810 9 I -1.2902858 0.0000000 0.0000000 0.0000000 -0.6251133 -0.0035805 0.0000000 -0.0223814 -1.5613757 10 I -1.2902858 0.0000000 0.0000000 0.0000000 -0.6251133 -0.0035805 0.0000000 -0.0223814 -1.5613757 11 I -1.2902858 0.0000000 0.0000000 0.0000000 -0.6251133 0.0035805 0.0000000 0.0223814 -1.5613757 12 I -1.9272630 0.0000000 0.0000000 0.0000000 -1.1397738 0.0000000 0.0000000 0.0000000 -0.4568810 13 I -1.3484818 0.0000000 0.0000000 0.0000000 -0.5960326 -0.1636223 0.0000000 -0.1392535 -1.4011141 14 I -1.3484818 0.0000000 0.0000000 0.0000000 -0.5960326 0.1636223 0.0000000 0.1392535 -1.4011141 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xyy) -0.00000000 (xyy) -0.00000000 (xyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 3 ] 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: 0.51, Number of G-points: 293, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/86) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.661 ( 0.000 0.000 0.000) 0.000 0.715 ( 0.000 0.000 0.000) 0.000 0.860 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.362 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.822 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.887 ( 0.000 0.000 0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.350 ( 0.000 0.000 0.000) 0.000 2.403 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.465 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.980 ( 0.000 0.000 0.000) 0.000 3.156 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.497 ( 0.000 0.000 0.000) 0.000 4.068 ( 0.000 0.000 0.000) 0.000 4.330 ( 0.000 0.000 0.000) 0.000 4.353 ( 0.000 0.000 0.000) 0.000 5.282 ( 0.000 0.000 0.000) 0.000 5.282 ( 0.000 0.000 0.000) 0.000 6.368 ( 0.000 0.000 0.000) 0.000 6.721 ( 0.000 0.000 0.000) 0.000 6.889 ( 0.000 0.000 0.000) 0.000 7.676 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/86) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.157 ( 8.331 -4.551 0.000) 9.493 0.341 ( 17.151 -0.802 0.000) 17.170 0.554 ( 26.499 -0.805 0.000) 26.511 0.710 ( 5.070 0.193 0.000) 5.073 0.756 ( 4.545 -0.781 0.000) 4.612 0.993 ( 11.801 -0.441 0.000) 11.809 1.119 ( -3.282 -0.134 0.000) 3.285 1.486 ( 8.943 0.104 0.000) 8.944 1.558 ( 1.898 0.588 0.000) 1.987 1.577 ( 3.005 0.072 0.000) 3.006 1.671 ( -4.681 -0.154 0.000) 4.683 1.802 ( 7.529 -0.028 0.000) 7.529 1.842 ( 1.837 0.009 0.000) 1.837 1.861 ( -0.750 0.124 0.000) 0.760 1.891 ( 0.678 0.054 0.000) 0.680 2.021 ( -0.305 0.207 0.000) 0.368 2.108 ( 4.202 0.017 0.000) 4.202 2.132 ( -1.852 0.446 0.000) 1.905 2.135 ( 7.222 -0.212 0.000) 7.225 2.305 ( 8.773 0.012 0.000) 8.773 2.372 ( 1.306 0.206 0.000) 1.322 2.391 ( -1.220 0.012 0.000) 1.220 2.419 ( -0.603 -0.196 0.000) 0.634 2.468 ( 0.219 -0.187 0.000) 0.288 2.668 ( 0.140 0.443 0.000) 0.464 2.842 ( -1.847 0.274 0.000) 1.868 2.965 ( -1.379 0.283 0.000) 1.408 3.121 ( -3.315 0.153 0.000) 3.318 3.154 ( -3.184 -0.172 0.000) 3.189 3.429 ( -4.054 -0.014 0.000) 4.054 3.494 ( -0.371 -0.073 0.000) 0.378 3.585 ( 14.968 0.182 0.000) 14.969 3.902 ( -13.003 0.848 0.000) 13.031 3.959 ( 8.605 8.993 0.000) 12.447 4.292 ( -5.380 -1.931 0.000) 5.716 4.304 ( -5.875 -3.658 0.000) 6.921 5.530 ( 20.934 0.640 0.000) 20.944 6.272 ( 12.093 30.128 0.000) 32.464 6.321 ( -5.640 -0.750 0.000) 5.689 6.674 ( -14.485 -13.696 0.000) 19.935 6.791 ( -9.066 0.020 0.000) 9.066 7.509 ( -14.237 2.832 0.000) 14.516 ======================= Grid point 2 (3/86) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 11.439 -2.714 0.000) 11.756 0.664 ( 15.015 -0.497 0.000) 15.023 0.841 ( 7.331 -0.492 0.000) 7.347 0.862 ( 10.960 -0.095 0.000) 10.960 1.082 ( 23.377 -0.518 0.000) 23.383 1.088 ( 0.072 -0.543 0.000) 0.548 1.245 ( 12.205 -0.477 0.000) 12.214 1.586 ( -3.141 0.112 0.000) 3.143 1.596 ( 2.999 -0.096 0.000) 3.001 1.611 ( 3.874 0.806 0.000) 3.957 1.703 ( 7.526 0.240 0.000) 7.530 1.870 ( 2.419 0.332 0.000) 2.441 1.877 ( 1.322 -0.041 0.000) 1.322 1.911 ( 1.208 0.122 0.000) 1.214 1.934 ( 4.431 0.192 0.000) 4.435 2.085 ( 8.615 0.118 0.000) 8.616 2.090 ( -2.024 0.903 0.000) 2.216 2.183 ( 2.282 0.100 0.000) 2.284 2.291 ( 6.034 -0.498 0.000) 6.055 2.371 ( 1.115 0.109 0.000) 1.121 2.405 ( 2.003 -0.250 0.000) 2.019 2.439 ( 3.442 -0.413 0.000) 3.467 2.470 ( 2.791 -0.109 0.000) 2.793 2.497 ( 7.118 -0.250 0.000) 7.122 2.680 ( 1.226 0.758 0.000) 1.442 2.798 ( -2.344 0.043 0.000) 2.345 2.927 ( -2.142 0.499 0.000) 2.199 3.040 ( -4.504 0.300 0.000) 4.514 3.108 ( -1.743 -0.206 0.000) 1.755 3.320 ( -6.806 0.038 0.000) 6.806 3.485 ( -0.487 -0.047 0.000) 0.489 3.645 ( -12.410 0.674 0.000) 12.428 3.880 ( 13.060 0.833 0.000) 13.086 4.066 ( 1.285 4.066 0.000) 4.264 4.176 ( -5.543 -1.402 0.000) 5.717 4.211 ( -1.020 -2.490 0.000) 2.691 5.944 ( 20.243 2.230 0.000) 20.366 6.116 ( -16.412 -1.695 0.000) 16.499 6.243 ( -15.458 4.709 0.000) 16.159 6.455 ( -0.520 3.188 0.000) 3.230 6.613 ( -7.184 0.369 0.000) 7.194 7.209 ( -12.358 2.830 0.000) 12.678 ======================= Grid point 3 (4/86) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 12.609 -0.656 0.000) 12.626 0.917 ( 11.219 -0.208 0.000) 11.221 0.998 ( 8.537 0.395 0.000) 8.546 1.120 ( 6.644 -0.338 0.000) 6.653 1.145 ( 13.006 -1.172 0.000) 13.059 1.442 ( 8.698 0.305 0.000) 8.704 1.498 ( 18.030 -0.006 0.000) 18.030 1.544 ( -0.702 0.383 0.000) 0.799 1.655 ( 2.733 -0.156 0.000) 2.737 1.683 ( 3.363 0.339 0.000) 3.380 1.799 ( 2.645 0.267 0.000) 2.659 1.881 ( -1.179 -0.327 0.000) 1.224 1.902 ( -0.756 0.220 0.000) 0.787 1.955 ( 5.936 0.736 0.000) 5.981 2.044 ( 1.804 1.130 0.000) 2.128 2.056 ( 3.108 0.448 0.000) 3.140 2.196 ( 0.589 0.227 0.000) 0.631 2.267 ( 7.938 -0.227 0.000) 7.941 2.307 ( -0.950 -1.044 0.000) 1.411 2.453 ( 3.885 -0.189 0.000) 3.890 2.491 ( 1.473 0.122 0.000) 1.478 2.491 ( 5.476 -0.022 0.000) 5.476 2.554 ( 7.063 -0.500 0.000) 7.080 2.638 ( 5.015 -0.384 0.000) 5.030 2.696 ( 0.847 0.793 0.000) 1.161 2.756 ( -2.033 -0.751 0.000) 2.167 2.881 ( -2.314 0.421 0.000) 2.352 2.958 ( -3.317 0.401 0.000) 3.341 3.087 ( -0.633 -0.103 0.000) 0.641 3.183 ( -6.683 0.181 0.000) 6.685 3.413 ( -11.164 0.658 0.000) 11.183 3.474 ( -0.722 0.119 0.000) 0.732 3.903 ( -8.531 -0.722 0.000) 8.562 3.925 ( -10.250 -1.395 0.000) 10.344 4.248 ( 10.869 0.875 0.000) 10.904 4.341 ( 9.601 2.166 0.000) 9.842 5.707 ( -22.790 -0.782 0.000) 22.804 5.747 ( -27.816 -0.871 0.000) 27.830 6.304 ( 16.360 1.971 0.000) 16.478 6.519 ( -2.895 0.293 0.000) 2.910 6.544 ( 7.717 5.203 0.000) 9.307 7.020 ( -6.267 1.746 0.000) 6.506 ======================= Grid point 4 (5/86) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 12.488 1.104 0.000) 12.537 1.119 ( 9.281 -0.340 0.000) 9.287 1.153 ( 7.582 1.493 0.000) 7.727 1.224 ( 6.167 -0.774 0.000) 6.215 1.459 ( 15.176 -0.919 0.000) 15.203 1.551 ( 1.542 0.632 0.000) 1.666 1.572 ( 5.006 0.707 0.000) 5.055 1.702 ( 1.787 -0.043 0.000) 1.788 1.730 ( 1.535 -0.287 0.000) 1.562 1.782 ( 10.527 0.700 0.000) 10.551 1.805 ( -1.959 0.271 0.000) 1.978 1.842 ( -2.736 -0.436 0.000) 2.771 1.898 ( 1.087 0.186 0.000) 1.103 2.033 ( 0.848 1.034 0.000) 1.337 2.069 ( 6.276 0.961 0.000) 6.349 2.122 ( 1.765 0.277 0.000) 1.786 2.255 ( 5.258 0.605 0.000) 5.293 2.303 ( -0.235 -1.107 0.000) 1.132 2.376 ( 3.531 -0.801 0.000) 3.621 2.477 ( -2.306 0.483 0.000) 2.356 2.548 ( 3.859 -0.005 0.000) 3.859 2.561 ( 1.396 -0.018 0.000) 1.396 2.671 ( -1.337 -0.446 0.000) 1.409 2.681 ( 4.356 -0.529 0.000) 4.388 2.707 ( -0.110 -0.556 0.000) 0.567 2.738 ( 0.503 -0.880 0.000) 1.014 2.832 ( -2.440 0.081 0.000) 2.441 2.919 ( -0.354 0.376 0.000) 0.516 3.077 ( -0.756 -0.055 0.000) 0.758 3.082 ( -3.235 0.338 0.000) 3.252 3.204 ( -9.603 0.610 0.000) 9.622 3.453 ( -1.354 0.259 0.000) 1.378 3.730 ( -8.455 -0.934 0.000) 8.507 3.745 ( -8.064 -1.038 0.000) 8.131 4.436 ( 8.164 1.270 0.000) 8.262 4.503 ( 7.845 1.986 0.000) 8.093 5.283 ( -18.862 -0.793 0.000) 18.878 5.299 ( -18.148 -0.333 0.000) 18.151 6.478 ( -1.195 0.207 0.000) 1.213 6.567 ( 11.475 1.582 0.000) 11.583 6.654 ( 5.597 2.601 0.000) 6.172 6.924 ( -3.181 1.110 0.000) 3.369 ======================= Grid point 5 (6/86) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 9.889 1.683 0.000) 10.032 1.262 ( 4.334 1.502 0.000) 4.587 1.266 ( 5.276 -0.131 0.000) 5.278 1.368 ( 7.922 -0.844 0.000) 7.967 1.585 ( 2.516 0.204 0.000) 2.524 1.613 ( -0.562 0.185 0.000) 0.591 1.679 ( -3.057 0.611 0.000) 3.118 1.707 ( 4.771 -0.599 0.000) 4.809 1.758 ( 1.432 -0.447 0.000) 1.500 1.766 ( -0.210 -0.289 0.000) 0.358 1.792 ( -0.911 0.252 0.000) 0.945 1.868 ( 0.787 -0.112 0.000) 0.795 1.972 ( 4.696 1.008 0.000) 4.803 2.096 ( 6.434 0.111 0.000) 6.435 2.147 ( 1.014 0.230 0.000) 1.040 2.194 ( 7.046 0.914 0.000) 7.105 2.297 ( -0.782 -0.469 0.000) 0.912 2.355 ( 4.495 0.471 0.000) 4.519 2.395 ( -4.999 1.013 0.000) 5.100 2.447 ( 3.683 -0.895 0.000) 3.790 2.495 ( -5.431 -0.059 0.000) 5.431 2.589 ( -6.129 -0.560 0.000) 6.154 2.632 ( 1.973 -0.427 0.000) 2.019 2.677 ( -2.953 -0.733 0.000) 3.043 2.739 ( 1.120 -0.342 0.000) 1.171 2.786 ( 2.880 -0.698 0.000) 2.963 2.801 ( -0.456 -0.350 0.000) 0.575 2.922 ( -0.137 0.453 0.000) 0.473 3.041 ( -1.861 0.278 0.000) 1.882 3.044 ( -2.660 0.004 0.000) 2.660 3.058 ( -3.583 0.089 0.000) 3.584 3.425 ( -1.116 0.190 0.000) 1.132 3.613 ( -3.625 -0.486 0.000) 3.657 3.637 ( -3.547 -0.338 0.000) 3.563 4.538 ( 3.066 0.873 0.000) 3.188 4.613 ( 4.269 1.163 0.000) 4.425 5.035 ( -8.929 -0.042 0.000) 8.929 5.041 ( -6.883 -0.549 0.000) 6.905 6.461 ( -0.519 0.061 0.000) 0.523 6.725 ( 2.746 1.015 0.000) 2.928 6.733 ( 6.116 0.890 0.000) 6.180 6.875 ( -1.441 0.595 0.000) 1.559 ======================= Grid point 6 (7/86) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 0.000 -0.000 0.000) 0.000 1.300 ( 0.000 -0.000 0.000) 0.000 1.317 ( 0.000 -0.000 0.000) 0.000 1.510 ( -0.000 0.000 0.000) 0.000 1.559 ( 0.000 -0.000 0.000) 0.000 1.592 ( 0.000 -0.000 0.000) 0.000 1.631 ( 0.000 -0.000 0.000) 0.000 1.708 ( 0.000 -0.000 0.000) 0.000 1.772 ( 0.000 -0.000 0.000) 0.000 1.778 ( 0.000 -0.000 0.000) 0.000 1.826 ( 0.000 -0.000 0.000) 0.000 1.874 ( 0.000 -0.000 0.000) 0.000 2.016 ( 0.000 -0.000 0.000) 0.000 2.155 ( 0.000 -0.000 0.000) 0.000 2.238 ( 0.000 -0.000 0.000) 0.000 2.279 ( 0.000 -0.000 0.000) 0.000 2.280 ( -0.000 0.000 0.000) 0.000 2.306 ( 0.000 -0.000 0.000) 0.000 2.402 ( 0.000 -0.000 0.000) 0.000 2.413 ( -0.000 -0.000 0.000) 0.000 2.505 ( 0.000 -0.000 0.000) 0.000 2.509 ( 0.000 -0.000 0.000) 0.000 2.605 ( 0.000 -0.000 0.000) 0.000 2.669 ( 0.000 -0.000 0.000) 0.000 2.746 ( 0.000 -0.000 0.000) 0.000 2.802 ( 0.000 -0.000 0.000) 0.000 2.825 ( 0.000 -0.000 0.000) 0.000 2.906 ( 0.000 -0.000 0.000) 0.000 3.006 ( 0.000 -0.000 0.000) 0.000 3.018 ( 0.000 -0.000 0.000) 0.000 3.042 ( 0.000 -0.000 0.000) 0.000 3.413 ( 0.000 -0.000 0.000) 0.000 3.584 ( 0.000 -0.000 0.000) 0.000 3.604 ( 0.000 -0.000 0.000) 0.000 4.561 ( 0.000 -0.000 0.000) 0.000 4.652 ( 0.000 -0.000 0.000) 0.000 4.949 ( 0.000 -0.000 0.000) 0.000 4.984 ( 0.000 -0.000 0.000) 0.000 6.456 ( 0.000 -0.000 0.000) 0.000 6.749 ( 0.000 -0.000 0.000) 0.000 6.790 ( 0.000 -0.000 0.000) 0.000 6.859 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 14 (8/86) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 12.451 0.000 0.000) 12.451 0.661 ( 15.233 0.000 0.000) 15.233 0.838 ( 7.532 0.000 0.000) 7.532 0.861 ( 10.796 0.000 0.000) 10.796 1.079 ( 23.695 0.000 0.000) 23.695 1.085 ( 0.001 0.000 0.000) 0.001 1.242 ( 12.326 0.000 0.000) 12.326 1.587 ( -3.395 -0.000 0.000) 3.395 1.596 ( 3.289 0.000 0.000) 3.289 1.616 ( 3.717 0.000 0.000) 3.717 1.705 ( 7.505 0.000 0.000) 7.505 1.872 ( 2.481 0.000 0.000) 2.481 1.877 ( 1.273 0.000 0.000) 1.273 1.912 ( 1.277 0.000 0.000) 1.277 1.935 ( 4.504 0.000 0.000) 4.504 2.086 ( 8.501 0.000 0.000) 8.501 2.095 ( -2.039 -0.000 0.000) 2.039 2.183 ( 2.282 0.000 0.000) 2.282 2.288 ( 5.826 0.000 0.000) 5.826 2.372 ( 1.357 0.000 0.000) 1.357 2.403 ( 1.808 0.000 0.000) 1.808 2.436 ( 3.441 0.000 0.000) 3.441 2.469 ( 2.892 0.000 0.000) 2.892 2.495 ( 7.070 0.000 0.000) 7.070 2.684 ( 1.210 0.000 0.000) 1.210 2.798 ( -2.538 -0.000 0.000) 2.538 2.930 ( -2.177 -0.000 0.000) 2.177 3.041 ( -4.502 -0.000 0.000) 4.502 3.107 ( -1.695 -0.000 0.000) 1.695 3.321 ( -6.783 -0.000 0.000) 6.783 3.485 ( -0.446 -0.000 0.000) 0.446 3.649 ( -12.548 -0.000 0.000) 12.548 3.885 ( 12.971 0.000 0.000) 12.971 4.093 ( -3.665 -0.000 0.000) 3.665 4.169 ( -5.292 -0.000 0.000) 5.292 4.193 ( 3.395 0.000 0.000) 3.395 5.958 ( 21.015 0.000 0.000) 21.015 6.105 ( -17.030 -0.000 0.000) 17.030 6.269 ( -24.280 -0.000 0.000) 24.280 6.478 ( 5.840 0.000 0.000) 5.840 6.615 ( -7.186 -0.000 0.000) 7.186 7.226 ( -13.088 -0.000 0.000) 13.088 ======================= Grid point 15 (9/86) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 13.522 -0.214 0.000) 13.524 0.915 ( 11.229 -0.064 0.000) 11.229 1.001 ( 8.987 0.156 0.000) 8.989 1.119 ( 4.338 0.040 0.000) 4.338 1.134 ( 15.279 -0.601 0.000) 15.291 1.445 ( 8.619 0.116 0.000) 8.619 1.497 ( 18.654 -0.037 0.000) 18.654 1.547 ( -0.597 0.144 0.000) 0.614 1.654 ( 2.726 -0.058 0.000) 2.727 1.686 ( 3.108 0.153 0.000) 3.112 1.801 ( 2.656 0.102 0.000) 2.658 1.878 ( -1.260 -0.114 0.000) 1.265 1.904 ( -0.845 0.096 0.000) 0.850 1.961 ( 6.053 0.259 0.000) 6.059 2.053 ( 4.900 0.469 0.000) 4.922 2.059 ( -0.153 0.098 0.000) 0.182 2.198 ( 0.711 0.084 0.000) 0.716 2.265 ( 7.801 -0.070 0.000) 7.801 2.298 ( -1.061 -0.415 0.000) 1.139 2.451 ( 3.683 -0.077 0.000) 3.683 2.490 ( 6.574 -0.041 0.000) 6.574 2.492 ( 0.726 0.061 0.000) 0.728 2.550 ( 7.109 -0.188 0.000) 7.112 2.635 ( 5.006 -0.148 0.000) 5.008 2.704 ( 0.797 0.422 0.000) 0.902 2.749 ( -2.498 -0.425 0.000) 2.534 2.884 ( -2.463 0.159 0.000) 2.468 2.961 ( -3.343 0.151 0.000) 3.346 3.086 ( -0.581 -0.039 0.000) 0.582 3.184 ( -6.628 0.062 0.000) 6.629 3.418 ( -11.214 0.240 0.000) 11.217 3.475 ( -0.655 0.046 0.000) 0.657 3.898 ( -8.673 -0.204 0.000) 8.676 3.913 ( -10.444 -0.566 0.000) 10.459 4.255 ( 11.265 0.322 0.000) 11.270 4.358 ( 9.550 0.783 0.000) 9.582 5.701 ( -22.575 -0.281 0.000) 22.577 5.740 ( -27.754 -0.317 0.000) 27.755 6.320 ( 16.212 0.726 0.000) 16.229 6.521 ( -3.016 0.105 0.000) 3.018 6.587 ( 5.924 2.024 0.000) 6.261 7.034 ( -6.812 0.627 0.000) 6.841 ======================= Grid point 16 (10/86) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 13.027 0.634 0.000) 13.043 1.116 ( 9.282 -0.184 0.000) 9.284 1.167 ( 7.839 0.871 0.000) 7.887 1.217 ( 6.228 -0.436 0.000) 6.243 1.451 ( 15.242 -0.541 0.000) 15.251 1.556 ( 1.497 0.358 0.000) 1.539 1.578 ( 5.103 0.410 0.000) 5.119 1.701 ( 1.953 -0.041 0.000) 1.954 1.728 ( 1.196 -0.143 0.000) 1.205 1.788 ( 10.371 0.358 0.000) 10.377 1.808 ( -2.027 0.227 0.000) 2.040 1.838 ( -2.646 -0.295 0.000) 2.662 1.900 ( 1.427 0.197 0.000) 1.441 2.043 ( 0.584 0.596 0.000) 0.835 2.078 ( 6.201 0.524 0.000) 6.223 2.124 ( 1.751 0.153 0.000) 1.758 2.261 ( 5.258 0.341 0.000) 5.269 2.292 ( 0.003 -0.654 0.000) 0.654 2.368 ( 3.359 -0.515 0.000) 3.398 2.482 ( -2.148 0.300 0.000) 2.169 2.548 ( 4.950 -0.023 0.000) 4.950 2.561 ( 0.332 -0.025 0.000) 0.333 2.667 ( -1.618 -0.233 0.000) 1.635 2.676 ( 4.694 -0.350 0.000) 4.707 2.702 ( -1.421 -0.243 0.000) 1.442 2.729 ( 1.272 -0.599 0.000) 1.406 2.833 ( -2.601 0.071 0.000) 2.602 2.922 ( -0.408 0.213 0.000) 0.461 3.077 ( -0.755 -0.038 0.000) 0.756 3.085 ( -3.208 0.202 0.000) 3.215 3.210 ( -9.772 0.342 0.000) 9.778 3.455 ( -1.358 0.145 0.000) 1.366 3.721 ( -8.322 -0.508 0.000) 8.338 3.735 ( -7.577 -0.602 0.000) 7.601 4.448 ( 8.026 0.719 0.000) 8.058 4.521 ( 7.424 1.124 0.000) 7.509 5.276 ( -18.748 -0.457 0.000) 18.754 5.296 ( -17.920 -0.192 0.000) 17.921 6.480 ( -1.358 0.127 0.000) 1.364 6.582 ( 11.162 0.911 0.000) 11.199 6.679 ( 4.423 1.583 0.000) 4.698 6.934 ( -3.510 0.621 0.000) 3.564 ======================= Grid point 17 (11/86) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 9.615 1.206 0.000) 9.691 1.265 ( 5.465 -0.087 0.000) 5.466 1.278 ( 3.849 1.117 0.000) 4.008 1.360 ( 7.910 -0.595 0.000) 7.933 1.587 ( 2.222 0.108 0.000) 2.225 1.615 ( -1.174 0.140 0.000) 1.182 1.685 ( -0.090 0.456 0.000) 0.465 1.701 ( 2.040 -0.439 0.000) 2.087 1.753 ( 1.737 -0.321 0.000) 1.767 1.763 ( -0.165 -0.228 0.000) 0.281 1.794 ( -0.480 0.171 0.000) 0.509 1.866 ( 0.686 -0.155 0.000) 0.703 1.984 ( 4.511 0.892 0.000) 4.598 2.098 ( 5.720 0.127 0.000) 5.722 2.150 ( 0.904 0.165 0.000) 0.919 2.203 ( 6.844 0.594 0.000) 6.870 2.292 ( -0.302 -0.316 0.000) 0.437 2.359 ( 4.420 0.343 0.000) 4.433 2.406 ( -4.757 0.769 0.000) 4.819 2.438 ( 3.891 -0.730 0.000) 3.959 2.494 ( -5.728 -0.026 0.000) 5.728 2.583 ( -6.161 -0.429 0.000) 6.176 2.627 ( 1.464 -0.467 0.000) 1.537 2.670 ( -1.817 -0.460 0.000) 1.874 2.736 ( 1.249 -0.278 0.000) 1.279 2.779 ( 2.930 -0.502 0.000) 2.972 2.798 ( -0.594 -0.202 0.000) 0.627 2.927 ( -0.085 0.320 0.000) 0.331 3.044 ( -2.583 -0.005 0.000) 2.583 3.045 ( -1.997 0.393 0.000) 2.035 3.058 ( -3.901 -0.112 0.000) 3.903 3.427 ( -1.209 0.122 0.000) 1.215 3.609 ( -3.321 -0.346 0.000) 3.339 3.634 ( -3.257 -0.232 0.000) 3.266 4.547 ( 2.671 0.629 0.000) 2.745 4.625 ( 3.682 0.837 0.000) 3.775 5.034 ( -8.853 -0.031 0.000) 8.853 5.035 ( -6.641 -0.401 0.000) 6.653 6.461 ( -0.564 0.051 0.000) 0.566 6.736 ( 2.079 0.781 0.000) 2.221 6.742 ( 5.646 0.648 0.000) 5.683 6.881 ( -1.752 0.421 0.000) 1.802 ======================= Grid point 18 (12/86) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -1.495 -0.053 0.000) 1.496 1.300 ( -1.038 0.042 0.000) 1.039 1.318 ( -0.022 0.009 0.000) 0.024 1.508 ( 3.014 -0.228 0.000) 3.022 1.562 ( -2.923 0.359 0.000) 2.945 1.592 ( 0.347 -0.043 0.000) 0.349 1.630 ( 0.137 -0.176 0.000) 0.223 1.708 ( 0.077 0.002 0.000) 0.077 1.772 ( 0.194 -0.008 0.000) 0.194 1.778 ( 0.211 0.048 0.000) 0.217 1.826 ( -0.217 0.007 0.000) 0.217 1.873 ( 0.099 -0.098 0.000) 0.140 2.016 ( -0.722 0.115 0.000) 0.731 2.155 ( -0.152 0.032 0.000) 0.156 2.235 ( 4.275 -0.436 0.000) 4.298 2.279 ( 0.103 -0.037 0.000) 0.109 2.284 ( -5.108 0.621 0.000) 5.146 2.306 ( -1.395 -0.070 0.000) 1.397 2.403 ( 0.948 0.136 0.000) 0.958 2.411 ( -0.441 -0.248 0.000) 0.506 2.506 ( 0.796 0.077 0.000) 0.800 2.509 ( 0.768 -0.042 0.000) 0.770 2.605 ( 0.601 -0.019 0.000) 0.601 2.669 ( -0.062 -0.004 0.000) 0.062 2.745 ( 0.227 -0.028 0.000) 0.229 2.802 ( 0.417 0.060 0.000) 0.422 2.825 ( 0.683 -0.073 0.000) 0.687 2.906 ( -0.466 -0.001 0.000) 0.466 3.006 ( -0.120 0.016 0.000) 0.121 3.018 ( 0.102 0.048 0.000) 0.112 3.041 ( -0.125 -0.038 0.000) 0.131 3.413 ( -0.118 -0.008 0.000) 0.118 3.584 ( 0.249 -0.003 0.000) 0.249 3.604 ( 0.134 0.018 0.000) 0.135 4.561 ( -0.539 -0.001 0.000) 0.539 4.652 ( -0.697 -0.013 0.000) 0.697 4.949 ( -0.005 0.001 0.000) 0.005 4.984 ( 0.342 0.001 0.000) 0.342 6.456 ( -0.027 0.005 0.000) 0.027 6.749 ( -0.512 0.025 0.000) 0.513 6.790 ( -0.519 -0.004 0.000) 0.519 6.859 ( -0.354 -0.011 0.000) 0.354 ======================= Grid point 19 (13/86) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -10.221 -1.725 0.000) 10.366 1.245 ( -4.907 -1.480 0.000) 5.125 1.267 ( -5.067 0.145 0.000) 5.069 1.379 ( -7.908 0.890 0.000) 7.958 1.582 ( -2.944 -0.271 0.000) 2.956 1.611 ( -0.027 -0.167 0.000) 0.169 1.672 ( 4.471 -0.614 0.000) 4.513 1.714 ( -5.863 0.606 0.000) 5.894 1.763 ( -1.159 0.450 0.000) 1.243 1.769 ( 0.250 0.264 0.000) 0.363 1.789 ( 1.462 -0.272 0.000) 1.487 1.868 ( -0.966 -0.030 0.000) 0.966 1.962 ( -4.802 -0.767 0.000) 4.863 2.095 ( -7.299 -0.031 0.000) 7.300 2.145 ( -1.127 -0.238 0.000) 1.152 2.183 ( -7.225 -0.964 0.000) 7.289 2.302 ( 1.218 0.453 0.000) 1.300 2.349 ( -4.733 -0.495 0.000) 4.759 2.384 ( 5.434 -0.958 0.000) 5.518 2.457 ( -3.460 0.815 0.000) 3.554 2.495 ( 5.083 0.068 0.000) 5.084 2.595 ( 6.107 0.535 0.000) 6.131 2.636 ( -2.387 0.220 0.000) 2.397 2.686 ( 4.043 0.832 0.000) 4.127 2.743 ( -0.978 0.301 0.000) 1.023 2.794 ( -2.794 0.719 0.000) 2.885 2.806 ( 0.310 0.421 0.000) 0.523 2.917 ( 0.173 -0.471 0.000) 0.502 3.039 ( 1.555 -0.091 0.000) 1.558 3.043 ( 2.736 -0.021 0.000) 2.737 3.056 ( 3.380 -0.257 0.000) 3.390 3.422 ( 1.001 -0.217 0.000) 1.024 3.619 ( 3.992 0.505 0.000) 4.024 3.641 ( 3.889 0.363 0.000) 3.906 4.528 ( -3.538 -0.890 0.000) 3.648 4.600 ( -4.958 -1.183 0.000) 5.097 5.035 ( 9.016 0.042 0.000) 9.016 5.047 ( 7.165 0.550 0.000) 7.186 6.460 ( 0.473 -0.050 0.000) 0.476 6.714 ( -3.480 -0.960 0.000) 3.610 6.722 ( -6.661 -0.897 0.000) 6.721 6.868 ( 1.074 -0.614 0.000) 1.237 ======================= Grid point 20 (14/86) ======================= q-point: (-0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -11.677 -1.274 0.000) 11.747 1.123 ( -9.242 0.426 0.000) 9.252 1.134 ( -7.221 -1.703 0.000) 7.419 1.234 ( -6.121 0.931 0.000) 6.191 1.471 ( -15.057 1.016 0.000) 15.092 1.542 ( -1.615 -0.747 0.000) 1.779 1.563 ( -4.981 -0.792 0.000) 5.044 1.702 ( -1.522 0.018 0.000) 1.523 1.734 ( -1.907 0.367 0.000) 1.942 1.773 ( -10.583 -0.901 0.000) 10.622 1.802 ( 1.817 -0.195 0.000) 1.828 1.847 ( 2.908 0.456 0.000) 2.944 1.897 ( -0.822 -0.040 0.000) 0.823 2.020 ( -1.233 -1.196 0.000) 1.718 2.057 ( -6.362 -1.161 0.000) 6.467 2.118 ( -1.811 -0.342 0.000) 1.843 2.247 ( -5.244 -0.723 0.000) 5.294 2.316 ( 0.569 1.222 0.000) 1.348 2.385 ( -3.759 0.820 0.000) 3.847 2.471 ( 2.508 -0.505 0.000) 2.559 2.548 ( -2.572 -0.028 0.000) 2.572 2.561 ( -2.667 -0.048 0.000) 2.668 2.677 ( 1.302 0.548 0.000) 1.413 2.688 ( -4.240 0.534 0.000) 4.273 2.715 ( -1.157 0.830 0.000) 1.424 2.748 ( -0.027 0.812 0.000) 0.812 2.832 ( 2.213 -0.043 0.000) 2.213 2.914 ( 0.295 -0.453 0.000) 0.540 3.078 ( 3.236 -0.367 0.000) 3.256 3.078 ( 0.761 0.041 0.000) 0.762 3.197 ( 9.383 -0.734 0.000) 9.412 3.449 ( 1.364 -0.312 0.000) 1.399 3.742 ( 8.740 1.163 0.000) 8.817 3.758 ( 8.649 1.199 0.000) 8.732 4.420 ( -8.360 -1.509 0.000) 8.496 4.478 ( -8.453 -2.358 0.000) 8.776 5.293 ( 19.010 0.918 0.000) 19.032 5.303 ( 18.462 0.385 0.000) 18.466 6.475 ( 0.964 -0.206 0.000) 0.986 6.547 ( -11.886 -1.846 0.000) 12.028 6.622 ( -7.065 -2.802 0.000) 7.601 6.909 ( 2.719 -1.320 0.000) 3.022 ======================= Grid point 21 (15/86) ======================= q-point: (-0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -10.938 1.109 0.000) 10.994 0.920 ( -11.204 0.366 0.000) 11.210 0.992 ( -7.714 -0.461 0.000) 7.728 1.127 ( -7.394 0.795 0.000) 7.437 1.159 ( -12.308 1.210 0.000) 12.367 1.438 ( -8.536 -0.436 0.000) 8.548 1.497 ( -17.286 -0.206 0.000) 17.287 1.539 ( 0.901 -0.499 0.000) 1.030 1.657 ( -2.737 0.215 0.000) 2.746 1.679 ( -3.800 -0.291 0.000) 3.811 1.795 ( -2.656 -0.342 0.000) 2.678 1.885 ( 1.068 0.491 0.000) 1.176 1.899 ( 0.596 -0.215 0.000) 0.633 1.944 ( -5.748 -1.063 0.000) 5.846 2.028 ( -0.397 -1.512 0.000) 1.563 2.049 ( -4.796 -0.728 0.000) 4.851 2.193 ( -0.385 -0.303 0.000) 0.490 2.270 ( -8.235 0.330 0.000) 8.242 2.321 ( 0.819 1.323 0.000) 1.556 2.455 ( -4.169 0.206 0.000) 4.174 2.489 ( -0.438 -0.185 0.000) 0.475 2.491 ( -6.022 -0.070 0.000) 6.022 2.561 ( -6.993 0.662 0.000) 7.024 2.643 ( -5.041 0.482 0.000) 5.064 2.687 ( -1.268 -0.721 0.000) 1.459 2.764 ( 1.539 0.547 0.000) 1.633 2.875 ( 2.038 -0.548 0.000) 2.110 2.952 ( 3.283 -0.522 0.000) 3.325 3.088 ( 0.721 0.131 0.000) 0.732 3.180 ( 6.767 -0.273 0.000) 6.772 3.403 ( 11.086 -0.908 0.000) 11.123 3.472 ( 0.847 -0.148 0.000) 0.859 3.914 ( 8.011 1.130 0.000) 8.091 3.943 ( 10.040 1.808 0.000) 10.202 4.236 ( -10.075 -1.179 0.000) 10.143 4.311 ( -9.614 -3.037 0.000) 10.082 5.718 ( 23.204 1.106 0.000) 23.230 5.759 ( 27.981 1.204 0.000) 28.007 6.276 ( -16.660 -2.676 0.000) 16.873 6.475 ( -10.446 -6.441 0.000) 12.272 6.515 ( 2.708 -0.413 0.000) 2.739 6.996 ( 5.345 -2.419 0.000) 5.867 ======================= Grid point 22 (16/86) ======================= q-point: (-0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( -9.024 4.668 0.000) 10.159 0.672 ( -14.445 0.837 0.000) 14.469 0.850 ( -6.734 1.012 0.000) 6.809 0.864 ( -11.386 0.371 0.000) 11.392 1.091 ( -22.546 0.910 0.000) 22.564 1.096 ( -0.252 0.799 0.000) 0.838 1.252 ( -11.832 0.649 0.000) 11.850 1.585 ( 3.033 -0.088 0.000) 3.035 1.598 ( -2.788 0.104 0.000) 2.790 1.599 ( -4.347 -1.335 0.000) 4.547 1.699 ( -7.593 -0.437 0.000) 7.606 1.865 ( -2.255 -0.550 0.000) 2.321 1.878 ( -1.452 0.120 0.000) 1.457 1.909 ( -1.046 -0.279 0.000) 1.083 1.930 ( -4.241 -0.370 0.000) 4.257 2.075 ( 1.988 -1.572 0.000) 2.534 2.084 ( -8.916 -0.145 0.000) 8.917 2.181 ( -2.280 -0.173 0.000) 2.287 2.297 ( -6.645 0.542 0.000) 6.667 2.370 ( -0.648 -0.024 0.000) 0.648 2.407 ( -2.386 0.179 0.000) 2.393 2.445 ( -3.433 0.715 0.000) 3.507 2.471 ( -2.578 0.152 0.000) 2.582 2.501 ( -7.210 0.394 0.000) 7.221 2.668 ( -1.341 -1.289 0.000) 1.860 2.796 ( 1.893 -0.192 0.000) 1.902 2.919 ( 2.039 -0.875 0.000) 2.219 3.035 ( 4.509 -0.495 0.000) 4.536 3.111 ( 1.858 0.324 0.000) 1.886 3.320 ( 6.866 -0.093 0.000) 6.867 3.486 ( 0.599 0.099 0.000) 0.607 3.634 ( 12.057 -1.138 0.000) 12.110 3.867 ( -13.254 -1.355 0.000) 13.323 4.012 ( -7.396 -5.007 0.000) 8.931 4.199 ( 6.641 2.478 0.000) 7.088 4.241 ( 5.563 2.480 0.000) 6.091 5.913 ( -19.686 -3.055 0.000) 19.921 6.139 ( 16.275 2.193 0.000) 16.422 6.164 ( -3.336 -8.476 0.000) 9.109 6.421 ( 14.730 -2.319 0.000) 14.911 6.607 ( 7.185 -0.638 0.000) 7.213 7.164 ( 10.456 -4.781 0.000) 11.497 ======================= Grid point 23 (17/86) ======================= q-point: (-0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.239 ( -5.104 8.612 0.000) 10.011 0.359 ( -16.187 2.083 0.000) 16.321 0.572 ( -25.001 2.248 0.000) 25.102 0.706 ( -5.237 -0.399 0.000) 5.252 0.774 ( -4.306 2.221 0.000) 4.845 1.003 ( -11.662 1.137 0.000) 11.718 1.122 ( 3.079 0.318 0.000) 3.096 1.484 ( -8.947 -0.269 0.000) 8.951 1.544 ( -1.996 -1.673 0.000) 2.604 1.576 ( -2.972 -0.203 0.000) 2.979 1.674 ( 4.878 0.388 0.000) 4.893 1.802 ( -7.468 0.086 0.000) 7.468 1.842 ( -1.859 -0.015 0.000) 1.859 1.858 ( 0.650 -0.372 0.000) 0.749 1.889 ( -0.671 -0.158 0.000) 0.689 2.017 ( 0.281 -0.577 0.000) 0.642 2.108 ( -4.132 -0.050 0.000) 4.132 2.122 ( 1.925 -1.227 0.000) 2.283 2.138 ( -7.310 0.201 0.000) 7.313 2.305 ( -8.968 -0.009 0.000) 8.968 2.368 ( -1.691 -0.591 0.000) 1.791 2.390 ( 0.991 -0.158 0.000) 1.003 2.423 ( 0.489 0.525 0.000) 0.717 2.472 ( -0.086 0.461 0.000) 0.469 2.658 ( -0.216 -1.236 0.000) 1.255 2.836 ( 1.649 -0.732 0.000) 1.805 2.959 ( 1.388 -0.774 0.000) 1.589 3.118 ( 3.322 -0.403 0.000) 3.346 3.158 ( 3.187 0.409 0.000) 3.213 3.430 ( 4.079 0.022 0.000) 4.079 3.495 ( 0.364 0.204 0.000) 0.417 3.581 ( -14.442 -0.476 0.000) 14.450 3.820 ( -16.683 -12.555 0.000) 20.880 3.884 ( 12.162 -2.195 0.000) 12.358 4.318 ( 5.917 2.941 0.000) 6.608 4.363 ( 7.164 5.162 0.000) 8.830 5.517 ( -20.108 -1.572 0.000) 20.169 5.913 ( -29.408 -26.924 0.000) 39.872 6.337 ( 5.484 1.834 0.000) 5.782 6.784 ( 17.219 5.654 0.000) 18.123 6.791 ( 9.357 -0.021 0.000) 9.357 7.447 ( 12.987 -7.504 0.000) 14.999 ======================= Grid point 24 (18/86) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.082 ( -0.000 6.941 0.000) 6.941 0.087 ( -0.000 7.425 0.000) 7.425 0.151 ( -0.000 12.964 0.000) 12.964 0.658 ( 0.000 -0.482 0.000) 0.482 0.727 ( -0.000 1.943 0.000) 1.943 0.865 ( -0.000 0.883 0.000) 0.883 1.177 ( 0.000 -0.038 0.000) 0.038 1.362 ( 0.000 -0.059 0.000) 0.059 1.536 ( 0.000 -1.320 0.000) 1.320 1.552 ( 0.000 -0.156 0.000) 0.156 1.718 ( -0.000 0.106 0.000) 0.106 1.731 ( -0.000 0.530 0.000) 0.530 1.821 ( 0.000 -0.044 0.000) 0.044 1.872 ( 0.000 -0.425 0.000) 0.425 1.887 ( 0.000 -0.105 0.000) 0.105 2.028 ( 0.000 -0.393 0.000) 0.393 2.055 ( 0.000 -0.177 0.000) 0.177 2.062 ( -0.000 0.034 0.000) 0.034 2.176 ( 0.000 -1.012 0.000) 1.012 2.177 ( 0.000 -0.029 0.000) 0.029 2.346 ( 0.000 -0.587 0.000) 0.587 2.400 ( 0.000 -0.451 0.000) 0.451 2.430 ( -0.000 0.232 0.000) 0.232 2.469 ( -0.000 0.507 0.000) 0.507 2.667 ( 0.000 -0.958 0.000) 0.958 2.858 ( 0.000 -0.697 0.000) 0.697 2.977 ( 0.000 -0.482 0.000) 0.482 3.154 ( 0.000 -0.282 0.000) 0.282 3.212 ( -0.000 0.132 0.000) 0.132 3.391 ( -0.000 0.299 0.000) 0.299 3.400 ( -0.000 0.303 0.000) 0.303 3.470 ( -0.000 0.045 0.000) 0.045 3.499 ( -0.000 0.306 0.000) 0.306 4.051 ( 0.000 -2.800 0.000) 2.800 4.367 ( -0.000 2.409 0.000) 2.409 4.471 ( -0.000 0.833 0.000) 0.833 5.282 ( -0.000 0.010 0.000) 0.010 5.282 ( 0.000 -0.017 0.000) 0.017 6.376 ( -0.000 1.241 0.000) 1.241 6.891 ( -0.000 0.247 0.000) 0.247 6.997 ( -0.000 0.020 0.000) 0.020 7.638 ( 0.000 -6.509 0.000) 6.509 ======================= Grid point 27 (19/86) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 13.215 0.000 0.000) 13.215 1.114 ( 9.277 0.000 0.000) 9.277 1.172 ( 7.931 0.000 0.000) 7.931 1.215 ( 6.256 0.000 0.000) 6.256 1.448 ( 15.264 0.000 0.000) 15.264 1.558 ( 1.480 0.000 0.000) 1.480 1.581 ( 5.157 0.000 0.000) 5.157 1.701 ( 2.008 0.000 0.000) 2.008 1.727 ( 1.053 0.000 0.000) 1.053 1.790 ( 10.284 0.000 0.000) 10.284 1.809 ( -2.039 -0.000 0.000) 2.039 1.836 ( -2.624 -0.000 0.000) 2.624 1.902 ( 1.591 0.000 0.000) 1.591 2.046 ( 0.491 0.000 0.000) 0.491 2.081 ( 6.168 0.000 0.000) 6.168 2.125 ( 1.750 0.000 0.000) 1.750 2.263 ( 5.256 0.000 0.000) 5.256 2.288 ( 0.092 0.000 0.000) 0.092 2.365 ( 3.294 0.000 0.000) 3.294 2.484 ( -2.088 -0.000 0.000) 2.088 2.548 ( 5.370 0.000 0.000) 5.370 2.561 ( -0.075 -0.000 0.000) 0.075 2.666 ( -1.861 -0.000 0.000) 1.861 2.674 ( 4.957 0.000 0.000) 4.957 2.701 ( -2.091 -0.000 0.000) 2.091 2.726 ( 1.752 0.000 0.000) 1.752 2.834 ( -2.658 -0.000 0.000) 2.658 2.923 ( -0.431 -0.000 0.000) 0.431 3.077 ( -0.755 -0.000 0.000) 0.755 3.086 ( -3.193 -0.000 0.000) 3.193 3.212 ( -9.836 -0.000 0.000) 9.836 3.456 ( -1.363 -0.000 0.000) 1.363 3.718 ( -8.297 -0.000 0.000) 8.297 3.732 ( -7.377 -0.000 0.000) 7.377 4.452 ( 7.977 0.000 0.000) 7.977 4.528 ( 7.274 0.000 0.000) 7.274 5.273 ( -18.706 -0.000 0.000) 18.706 5.295 ( -17.837 -0.000 0.000) 17.837 6.481 ( -1.415 -0.000 0.000) 1.415 6.587 ( 11.045 0.000 0.000) 11.045 6.688 ( 3.970 0.000 0.000) 3.970 6.937 ( -3.627 -0.000 0.000) 3.627 ======================= Grid point 28 (20/86) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 9.463 0.436 0.000) 9.473 1.264 ( 5.577 -0.030 0.000) 5.577 1.287 ( 3.575 0.414 0.000) 3.599 1.355 ( 7.893 -0.213 0.000) 7.896 1.587 ( 2.089 0.031 0.000) 2.090 1.616 ( -1.577 0.051 0.000) 1.577 1.689 ( 5.307 0.183 0.000) 5.310 1.698 ( -3.248 -0.174 0.000) 3.252 1.751 ( 1.947 -0.115 0.000) 1.950 1.761 ( -0.138 -0.087 0.000) 0.163 1.796 ( -0.242 0.060 0.000) 0.249 1.865 ( 0.642 -0.070 0.000) 0.645 1.991 ( 4.363 0.361 0.000) 4.378 2.099 ( 5.322 0.056 0.000) 5.322 2.151 ( 0.838 0.060 0.000) 0.840 2.208 ( 6.688 0.188 0.000) 6.691 2.290 ( 0.043 -0.097 0.000) 0.106 2.362 ( 4.426 0.127 0.000) 4.428 2.412 ( -4.668 0.287 0.000) 4.677 2.432 ( 4.018 -0.288 0.000) 4.029 2.494 ( -5.896 -0.004 0.000) 5.896 2.580 ( -6.187 -0.161 0.000) 6.189 2.623 ( 1.153 -0.204 0.000) 1.171 2.666 ( -1.125 -0.153 0.000) 1.135 2.733 ( 1.326 -0.108 0.000) 1.331 2.775 ( 2.946 -0.182 0.000) 2.951 2.796 ( -0.676 -0.061 0.000) 0.679 2.929 ( -0.047 0.114 0.000) 0.124 3.044 ( -2.534 -0.003 0.000) 2.534 3.049 ( -1.456 0.314 0.000) 1.490 3.056 ( -4.708 -0.208 0.000) 4.712 3.428 ( -1.260 0.041 0.000) 1.260 3.606 ( -3.152 -0.124 0.000) 3.154 3.632 ( -3.092 -0.082 0.000) 3.093 4.552 ( 2.449 0.228 0.000) 2.459 4.632 ( 3.346 0.303 0.000) 3.360 5.032 ( -6.502 -0.146 0.000) 6.503 5.034 ( -8.809 -0.011 0.000) 8.809 6.462 ( -0.591 0.020 0.000) 0.592 6.742 ( 1.678 0.294 0.000) 1.704 6.747 ( 5.375 0.236 0.000) 5.380 6.884 ( -1.928 0.151 0.000) 1.934 ======================= Grid point 29 (21/86) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -2.586 -0.053 0.000) 2.586 1.301 ( -1.806 0.042 0.000) 1.807 1.318 ( -0.038 0.009 0.000) 0.039 1.506 ( 4.687 -0.202 0.000) 4.691 1.566 ( -4.617 0.349 0.000) 4.630 1.591 ( 0.608 -0.043 0.000) 0.610 1.627 ( 0.324 -0.192 0.000) 0.377 1.708 ( 0.134 0.001 0.000) 0.134 1.772 ( 0.334 -0.008 0.000) 0.335 1.779 ( 0.363 0.048 0.000) 0.366 1.826 ( -0.376 0.007 0.000) 0.376 1.872 ( 0.166 -0.096 0.000) 0.192 2.018 ( -1.247 0.112 0.000) 1.252 2.155 ( -0.273 0.033 0.000) 0.275 2.230 ( 5.890 -0.347 0.000) 5.900 2.278 ( 0.127 -0.039 0.000) 0.133 2.291 ( -7.400 0.546 0.000) 7.420 2.305 ( -2.298 -0.064 0.000) 2.299 2.405 ( 1.564 0.133 0.000) 1.569 2.408 ( -0.646 -0.260 0.000) 0.697 2.507 ( 1.335 0.074 0.000) 1.337 2.508 ( 1.339 -0.042 0.000) 1.340 2.605 ( 1.052 -0.020 0.000) 1.052 2.669 ( -0.112 -0.002 0.000) 0.112 2.745 ( 0.394 -0.028 0.000) 0.395 2.803 ( 0.718 0.062 0.000) 0.720 2.824 ( 1.184 -0.076 0.000) 1.186 2.906 ( -0.808 -0.001 0.000) 0.808 3.006 ( -0.206 0.016 0.000) 0.206 3.019 ( 0.183 0.050 0.000) 0.190 3.041 ( -0.224 -0.040 0.000) 0.228 3.413 ( -0.205 -0.008 0.000) 0.205 3.584 ( 0.432 -0.003 0.000) 0.433 3.605 ( 0.233 0.018 0.000) 0.233 4.561 ( -0.934 -0.001 0.000) 0.934 4.652 ( -1.206 -0.013 0.000) 1.206 4.949 ( -0.009 0.001 0.000) 0.009 4.984 ( 0.592 0.001 0.000) 0.592 6.456 ( -0.046 0.005 0.000) 0.047 6.750 ( -0.888 0.025 0.000) 0.888 6.790 ( -0.900 -0.004 0.000) 0.900 6.859 ( -0.612 -0.011 0.000) 0.612 ======================= Grid point 30 (22/86) ======================= q-point: (-0.58 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -10.521 -1.291 0.000) 10.599 1.230 ( -5.414 -1.074 0.000) 5.519 1.269 ( -4.891 0.115 0.000) 4.893 1.388 ( -7.868 0.688 0.000) 7.898 1.579 ( -3.384 -0.245 0.000) 3.392 1.610 ( -0.449 -0.106 0.000) 0.461 1.666 ( 5.200 -0.452 0.000) 5.220 1.721 ( -6.301 0.444 0.000) 6.317 1.768 ( -0.978 0.329 0.000) 1.032 1.772 ( 0.241 0.178 0.000) 0.300 1.786 ( 2.033 -0.211 0.000) 2.044 1.867 ( -1.195 -0.126 0.000) 1.201 1.955 ( -4.796 -0.408 0.000) 4.813 2.095 ( -8.097 0.033 0.000) 8.097 2.142 ( -1.198 -0.184 0.000) 1.212 2.173 ( -7.360 -0.719 0.000) 7.395 2.307 ( 1.531 0.308 0.000) 1.561 2.344 ( -5.060 -0.396 0.000) 5.076 2.374 ( 5.939 -0.654 0.000) 5.975 2.465 ( -3.292 0.570 0.000) 3.341 2.496 ( 4.799 0.041 0.000) 4.800 2.601 ( 6.102 0.378 0.000) 6.113 2.637 ( -2.590 0.059 0.000) 2.591 2.695 ( 4.791 0.652 0.000) 4.835 2.746 ( -0.858 0.197 0.000) 0.880 2.802 ( -2.724 0.550 0.000) 2.779 2.810 ( 0.221 0.338 0.000) 0.404 2.912 ( 0.179 -0.355 0.000) 0.398 3.039 ( 1.166 0.083 0.000) 1.169 3.043 ( 2.789 -0.030 0.000) 2.789 3.052 ( 3.342 -0.327 0.000) 3.358 3.420 ( 0.894 -0.177 0.000) 0.911 3.625 ( 4.325 0.382 0.000) 4.342 3.645 ( 4.191 0.282 0.000) 4.200 4.519 ( -3.963 -0.664 0.000) 4.018 4.588 ( -5.560 -0.878 0.000) 5.629 5.036 ( 9.091 0.031 0.000) 9.091 5.053 ( 7.410 0.404 0.000) 7.421 6.459 ( 0.439 -0.029 0.000) 0.440 6.704 ( -4.087 -0.669 0.000) 4.141 6.713 ( -7.136 -0.662 0.000) 7.167 6.861 ( 0.751 -0.460 0.000) 0.880 ======================= Grid point 31 (23/86) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( -10.766 -1.094 0.000) 10.821 1.116 ( -6.845 -1.460 0.000) 6.999 1.128 ( -9.162 0.400 0.000) 9.171 1.245 ( -6.119 0.849 0.000) 6.178 1.482 ( -14.830 0.803 0.000) 14.851 1.534 ( -1.773 -0.640 0.000) 1.885 1.554 ( -5.059 -0.653 0.000) 5.101 1.702 ( -1.220 0.003 0.000) 1.220 1.738 ( -2.229 0.341 0.000) 2.255 1.762 ( -10.508 -0.847 0.000) 10.542 1.800 ( 1.640 -0.100 0.000) 1.643 1.852 ( 3.127 0.380 0.000) 3.150 1.897 ( -0.703 0.069 0.000) 0.706 2.007 ( -1.656 -1.037 0.000) 1.954 2.044 ( -6.451 -1.036 0.000) 6.533 2.114 ( -1.895 -0.320 0.000) 1.922 2.239 ( -5.209 -0.649 0.000) 5.249 2.329 ( 0.933 1.008 0.000) 1.374 2.394 ( -3.981 0.647 0.000) 4.033 2.466 ( 2.694 -0.393 0.000) 2.722 2.548 ( -1.451 -0.030 0.000) 1.451 2.560 ( -3.801 -0.135 0.000) 3.803 2.683 ( 1.462 0.493 0.000) 1.543 2.693 ( -4.311 0.415 0.000) 4.331 2.725 ( -2.249 0.924 0.000) 2.431 2.756 ( 0.216 0.510 0.000) 0.554 2.831 ( 1.972 -0.017 0.000) 1.972 2.909 ( 0.256 -0.415 0.000) 0.487 3.074 ( 3.193 -0.291 0.000) 3.206 3.078 ( 0.773 0.012 0.000) 0.774 3.188 ( 9.180 -0.666 0.000) 9.204 3.446 ( 1.393 -0.281 0.000) 1.421 3.755 ( 9.112 1.087 0.000) 9.177 3.771 ( 9.182 1.042 0.000) 9.241 4.403 ( -8.563 -1.349 0.000) 8.669 4.451 ( -9.108 -2.099 0.000) 9.347 5.303 ( 19.151 0.796 0.000) 19.168 5.308 ( 18.781 0.334 0.000) 18.784 6.473 ( 0.769 -0.119 0.000) 0.778 6.526 ( -12.326 -1.646 0.000) 12.436 6.593 ( -8.396 -2.269 0.000) 8.697 6.895 ( 2.253 -1.165 0.000) 2.537 ======================= Grid point 32 (24/86) ======================= q-point: (-0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -8.835 1.417 0.000) 8.948 0.925 ( -11.181 0.467 0.000) 11.191 0.988 ( -6.692 -0.364 0.000) 6.701 1.137 ( -7.154 1.046 0.000) 7.230 1.171 ( -12.609 0.882 0.000) 12.640 1.432 ( -8.102 -0.501 0.000) 8.117 1.493 ( -16.797 -0.450 0.000) 16.803 1.533 ( 1.160 -0.469 0.000) 1.251 1.660 ( -2.731 0.229 0.000) 2.740 1.676 ( -4.274 -0.118 0.000) 4.276 1.792 ( -2.707 -0.320 0.000) 2.725 1.891 ( 0.985 0.561 0.000) 1.134 1.897 ( 0.405 -0.128 0.000) 0.425 1.931 ( -5.555 -1.128 0.000) 5.668 2.011 ( 0.228 -1.525 0.000) 1.542 2.040 ( -5.751 -0.840 0.000) 5.812 2.190 ( -0.162 -0.296 0.000) 0.338 2.274 ( -8.530 0.326 0.000) 8.536 2.336 ( 0.639 1.297 0.000) 1.446 2.457 ( -4.378 0.154 0.000) 4.380 2.487 ( -0.242 -0.167 0.000) 0.294 2.489 ( -5.862 -0.259 0.000) 5.867 2.569 ( -6.918 0.647 0.000) 6.948 2.649 ( -5.091 0.437 0.000) 5.110 2.680 ( -1.914 -0.500 0.000) 1.978 2.768 ( 1.080 0.195 0.000) 1.097 2.869 ( 1.697 -0.529 0.000) 1.778 2.946 ( 3.264 -0.493 0.000) 3.301 3.089 ( 0.819 0.117 0.000) 0.827 3.177 ( 6.848 -0.300 0.000) 6.855 3.393 ( 11.009 -0.919 0.000) 11.048 3.471 ( 1.002 -0.132 0.000) 1.010 3.928 ( 7.139 1.199 0.000) 7.239 3.965 ( 9.794 1.830 0.000) 9.963 4.222 ( -8.950 -1.134 0.000) 9.022 4.274 ( -9.500 -3.176 0.000) 10.017 5.731 ( 23.769 1.161 0.000) 23.797 5.773 ( 28.287 1.225 0.000) 28.313 6.245 ( -17.087 -2.676 0.000) 17.295 6.403 ( -13.168 -5.801 0.000) 14.389 6.510 ( 2.513 -0.422 0.000) 2.548 6.967 ( 4.339 -2.415 0.000) 4.965 ======================= Grid point 33 (25/86) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( -6.238 5.591 0.000) 8.377 0.683 ( -13.741 0.953 0.000) 13.774 0.864 ( -5.836 1.420 0.000) 6.006 0.870 ( -11.897 0.716 0.000) 11.919 1.102 ( -21.524 0.931 0.000) 21.544 1.105 ( -0.467 0.716 0.000) 0.855 1.258 ( -11.231 0.447 0.000) 11.240 1.582 ( -5.082 -1.417 0.000) 5.275 1.584 ( 3.344 -0.002 0.000) 3.344 1.599 ( -2.948 0.101 0.000) 2.950 1.694 ( -7.713 -0.541 0.000) 7.732 1.858 ( -2.031 -0.647 0.000) 2.132 1.880 ( -1.633 0.240 0.000) 1.650 1.905 ( -0.897 -0.377 0.000) 0.973 1.925 ( -3.992 -0.504 0.000) 4.024 2.055 ( 1.952 -1.844 0.000) 2.686 2.082 ( -9.288 -0.082 0.000) 9.288 2.179 ( -2.271 -0.198 0.000) 2.279 2.302 ( -7.445 0.215 0.000) 7.448 2.371 ( -0.394 0.185 0.000) 0.435 2.408 ( -2.711 -0.140 0.000) 2.714 2.454 ( -3.391 0.834 0.000) 3.492 2.473 ( -2.403 0.120 0.000) 2.406 2.505 ( -7.279 0.389 0.000) 7.289 2.651 ( -1.623 -1.477 0.000) 2.195 2.793 ( 1.419 -0.388 0.000) 1.471 2.908 ( 1.885 -1.024 0.000) 2.145 3.029 ( 4.516 -0.532 0.000) 4.547 3.115 ( 1.980 0.325 0.000) 2.006 3.318 ( 6.948 -0.150 0.000) 6.949 3.488 ( 0.751 0.140 0.000) 0.764 3.620 ( 11.632 -1.266 0.000) 11.700 3.850 ( -13.421 -1.475 0.000) 13.502 3.957 ( -11.501 -4.460 0.000) 12.335 4.229 ( 7.651 2.617 0.000) 8.086 4.267 ( 8.620 2.187 0.000) 8.893 5.878 ( -19.810 -2.902 0.000) 20.021 6.065 ( -15.549 -8.145 0.000) 17.553 6.163 ( 16.975 2.000 0.000) 17.092 6.402 ( 23.789 -1.266 0.000) 23.822 6.599 ( 7.198 -0.733 0.000) 7.235 7.105 ( 8.089 -5.241 0.000) 9.639 ======================= Grid point 34 (26/86) ======================= q-point: (-0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( -3.397 9.216 0.000) 9.822 0.386 ( -14.773 2.633 0.000) 15.006 0.602 ( -22.655 2.848 0.000) 22.833 0.702 ( -5.533 -0.244 0.000) 5.538 0.806 ( -3.752 3.221 0.000) 4.945 1.018 ( -11.392 1.437 0.000) 11.482 1.125 ( 2.775 0.331 0.000) 2.795 1.480 ( -9.003 -0.356 0.000) 9.010 1.521 ( -2.253 -2.352 0.000) 3.257 1.573 ( -2.886 -0.284 0.000) 2.899 1.679 ( 5.171 0.468 0.000) 5.192 1.804 ( -7.350 0.127 0.000) 7.351 1.842 ( -1.921 0.001 0.000) 1.921 1.852 ( 0.500 -0.542 0.000) 0.737 1.887 ( -0.636 -0.232 0.000) 0.677 2.009 ( 0.183 -0.806 0.000) 0.827 2.104 ( 1.422 -1.574 0.000) 2.121 2.108 ( -3.421 -0.202 0.000) 3.427 2.138 ( -7.598 -0.179 0.000) 7.601 2.305 ( -9.253 0.011 0.000) 9.253 2.359 ( -2.138 -0.909 0.000) 2.323 2.387 ( 0.469 -0.350 0.000) 0.585 2.431 ( 0.352 0.719 0.000) 0.800 2.477 ( 0.080 0.511 0.000) 0.518 2.640 ( -0.330 -1.752 0.000) 1.782 2.826 ( 1.358 -0.974 0.000) 1.671 2.948 ( 1.430 -1.053 0.000) 1.776 3.112 ( 3.333 -0.517 0.000) 3.373 3.163 ( 3.150 0.434 0.000) 3.180 3.430 ( 4.125 -0.007 0.000) 4.125 3.498 ( 0.334 0.285 0.000) 0.439 3.575 ( -13.609 -0.605 0.000) 13.623 3.699 ( -18.562 -8.182 0.000) 20.285 3.855 ( 10.886 -2.723 0.000) 11.221 4.356 ( 6.247 3.518 0.000) 7.169 4.415 ( 7.150 4.078 0.000) 8.231 5.496 ( -18.819 -1.812 0.000) 18.906 5.682 ( -28.654 -14.113 0.000) 31.941 6.360 ( 5.202 2.076 0.000) 5.601 6.791 ( 9.888 0.054 0.000) 9.888 6.825 ( 16.650 2.106 0.000) 16.782 7.346 ( 10.950 -9.711 0.000) 14.636 ======================= Grid point 35 (27/86) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.158 ( -0.000 6.235 0.000) 6.235 0.169 ( -0.000 6.698 0.000) 6.698 0.296 ( -0.000 12.053 0.000) 12.053 0.651 ( 0.000 -0.619 0.000) 0.619 0.759 ( -0.000 3.463 0.000) 3.463 0.880 ( -0.000 1.523 0.000) 1.523 1.176 ( 0.000 -0.066 0.000) 0.066 1.361 ( 0.000 -0.162 0.000) 0.162 1.515 ( 0.000 -2.335 0.000) 2.335 1.550 ( 0.000 -0.248 0.000) 0.248 1.720 ( -0.000 0.192 0.000) 0.192 1.739 ( -0.000 0.798 0.000) 0.798 1.821 ( 0.000 -0.076 0.000) 0.076 1.866 ( 0.000 -0.667 0.000) 0.667 1.885 ( 0.000 -0.180 0.000) 0.180 2.021 ( 0.000 -0.753 0.000) 0.753 2.052 ( 0.000 -0.318 0.000) 0.318 2.062 ( -0.000 0.059 0.000) 0.059 2.160 ( 0.000 -1.715 0.000) 1.715 2.176 ( 0.000 -0.051 0.000) 0.051 2.337 ( 0.000 -1.021 0.000) 1.021 2.393 ( 0.000 -0.774 0.000) 0.774 2.434 ( -0.000 0.485 0.000) 0.485 2.476 ( -0.000 0.689 0.000) 0.689 2.651 ( 0.000 -1.676 0.000) 1.676 2.847 ( 0.000 -1.140 0.000) 1.140 2.969 ( 0.000 -0.834 0.000) 0.834 3.150 ( 0.000 -0.466 0.000) 0.466 3.214 ( -0.000 0.125 0.000) 0.125 3.396 ( -0.000 0.512 0.000) 0.512 3.405 ( -0.000 0.518 0.000) 0.518 3.471 ( -0.000 0.053 0.000) 0.053 3.504 ( -0.000 0.497 0.000) 0.497 4.008 ( 0.000 -4.314 0.000) 4.314 4.404 ( -0.000 3.762 0.000) 3.762 4.486 ( -0.000 1.771 0.000) 1.771 5.282 ( 0.000 -0.029 0.000) 0.029 5.282 ( -0.000 0.017 0.000) 0.017 6.394 ( -0.000 1.797 0.000) 1.797 6.895 ( -0.000 0.500 0.000) 0.500 6.997 ( -0.000 0.032 0.000) 0.032 7.536 ( 0.000 -10.725 0.000) 10.725 ======================= Grid point 40 (28/86) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -2.984 -0.000 0.000) 2.984 1.301 ( -2.091 -0.000 0.000) 2.091 1.318 ( -0.044 -0.000 0.000) 0.044 1.505 ( 5.170 0.000 0.000) 5.170 1.568 ( -5.152 -0.000 0.000) 5.152 1.591 ( 0.707 0.000 0.000) 0.707 1.626 ( 0.438 0.000 0.000) 0.438 1.708 ( 0.156 0.000 0.000) 0.156 1.772 ( 0.386 0.000 0.000) 0.386 1.779 ( 0.417 0.000 0.000) 0.417 1.827 ( -0.435 -0.000 0.000) 0.435 1.872 ( 0.189 0.000 0.000) 0.189 2.019 ( -1.437 -0.000 0.000) 1.437 2.155 ( -0.321 -0.000 0.000) 0.321 2.228 ( 6.236 0.000 0.000) 6.236 2.278 ( 0.116 0.000 0.000) 0.116 2.294 ( -8.024 -0.000 0.000) 8.024 2.305 ( -2.587 -0.000 0.000) 2.587 2.405 ( 1.763 0.000 0.000) 1.763 2.407 ( -0.673 -0.000 0.000) 0.673 2.507 ( 1.517 0.000 0.000) 1.517 2.508 ( 1.551 0.000 0.000) 1.551 2.604 ( 1.221 0.000 0.000) 1.221 2.669 ( -0.132 -0.000 0.000) 0.132 2.745 ( 0.456 0.000 0.000) 0.456 2.803 ( 0.825 0.000 0.000) 0.825 2.824 ( 1.369 0.000 0.000) 1.369 2.906 ( -0.933 -0.000 0.000) 0.933 3.007 ( -0.237 -0.000 0.000) 0.237 3.019 ( 0.216 0.000 0.000) 0.216 3.041 ( -0.263 -0.000 0.000) 0.263 3.413 ( -0.237 -0.000 0.000) 0.237 3.584 ( 0.500 0.000 0.000) 0.500 3.605 ( 0.269 0.000 0.000) 0.269 4.561 ( -1.079 -0.000 0.000) 1.079 4.652 ( -1.393 -0.000 0.000) 1.393 4.949 ( -0.011 -0.000 0.000) 0.011 4.984 ( 0.683 0.000 0.000) 0.683 6.456 ( -0.053 -0.000 0.000) 0.053 6.750 ( -1.026 -0.000 0.000) 1.026 6.790 ( -1.039 -0.000 0.000) 1.039 6.859 ( -0.706 -0.000 0.000) 0.706 ======================= Grid point 41 (29/86) ======================= q-point: (-0.67 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -10.698 -0.479 0.000) 10.709 1.221 ( -5.711 -0.391 0.000) 5.724 1.270 ( -4.792 0.044 0.000) 4.793 1.393 ( -7.832 0.261 0.000) 7.836 1.577 ( -3.665 -0.101 0.000) 3.667 1.609 ( -0.661 -0.035 0.000) 0.662 1.662 ( 5.535 -0.166 0.000) 5.537 1.724 ( -6.477 0.162 0.000) 6.479 1.770 ( -0.893 0.120 0.000) 0.901 1.773 ( 0.185 0.063 0.000) 0.195 1.784 ( 2.446 -0.080 0.000) 2.447 1.866 ( -1.362 -0.069 0.000) 1.364 1.952 ( -4.751 -0.118 0.000) 4.753 2.096 ( -8.587 0.025 0.000) 8.587 2.141 ( -1.217 -0.071 0.000) 1.219 2.168 ( -7.434 -0.265 0.000) 7.439 2.309 ( 1.691 0.107 0.000) 1.695 2.340 ( -5.272 -0.155 0.000) 5.275 2.369 ( 6.258 -0.226 0.000) 6.262 2.470 ( -3.226 0.208 0.000) 3.232 2.496 ( 4.666 0.010 0.000) 4.666 2.604 ( 6.103 0.136 0.000) 6.105 2.638 ( -2.665 0.004 0.000) 2.665 2.700 ( 5.164 0.245 0.000) 5.170 2.747 ( -0.791 0.067 0.000) 0.794 2.806 ( -2.724 0.210 0.000) 2.732 2.813 ( 0.225 0.125 0.000) 0.257 2.909 ( 0.173 -0.132 0.000) 0.218 3.040 ( 0.605 0.109 0.000) 0.615 3.043 ( 2.812 -0.014 0.000) 2.812 3.049 ( 3.662 -0.197 0.000) 3.668 3.419 ( 0.830 -0.068 0.000) 0.832 3.628 ( 4.524 0.143 0.000) 4.526 3.647 ( 4.368 0.106 0.000) 4.369 4.514 ( -4.216 -0.246 0.000) 4.223 4.580 ( -5.910 -0.324 0.000) 5.919 5.036 ( 9.133 0.011 0.000) 9.133 5.056 ( 7.553 0.148 0.000) 7.554 6.459 ( 0.423 -0.009 0.000) 0.423 6.699 ( -4.426 -0.238 0.000) 4.432 6.708 ( -7.412 -0.244 0.000) 7.416 6.858 ( 0.563 -0.170 0.000) 0.588 ======================= Grid point 42 (30/86) ======================= q-point: (-0.58 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -10.025 -0.624 0.000) 10.044 1.102 ( -6.559 -0.838 0.000) 6.612 1.132 ( -9.076 0.244 0.000) 9.079 1.253 ( -6.149 0.513 0.000) 6.171 1.488 ( -14.387 0.391 0.000) 14.392 1.529 ( -2.144 -0.334 0.000) 2.170 1.549 ( -5.170 -0.360 0.000) 5.182 1.702 ( -0.981 0.002 0.000) 0.981 1.742 ( -2.426 0.231 0.000) 2.437 1.754 ( -10.429 -0.541 0.000) 10.443 1.799 ( 1.499 -0.036 0.000) 1.499 1.856 ( 3.317 0.217 0.000) 3.324 1.898 ( -0.670 0.072 0.000) 0.674 1.997 ( -1.995 -0.598 0.000) 2.083 2.034 ( -6.523 -0.610 0.000) 6.552 2.111 ( -1.985 -0.197 0.000) 1.995 2.233 ( -5.167 -0.384 0.000) 5.181 2.339 ( 1.229 0.563 0.000) 1.351 2.400 ( -4.143 0.355 0.000) 4.158 2.463 ( 2.817 -0.209 0.000) 2.825 2.547 ( -0.530 -0.004 0.000) 0.530 2.558 ( -4.752 -0.137 0.000) 4.754 2.688 ( 1.695 0.293 0.000) 1.720 2.697 ( -4.474 0.223 0.000) 4.479 2.735 ( -3.205 0.685 0.000) 3.278 2.760 ( 0.522 0.161 0.000) 0.546 2.831 ( 1.781 -0.014 0.000) 1.781 2.905 ( 0.238 -0.252 0.000) 0.346 3.071 ( 3.132 -0.153 0.000) 3.136 3.078 ( 0.787 -0.005 0.000) 0.788 3.182 ( 9.044 -0.399 0.000) 9.053 3.443 ( 1.426 -0.167 0.000) 1.436 3.766 ( 9.438 0.667 0.000) 9.462 3.781 ( 9.551 0.602 0.000) 9.570 4.390 ( -8.713 -0.799 0.000) 8.750 4.432 ( -9.627 -1.235 0.000) 9.706 5.311 ( 19.018 0.193 0.000) 19.019 5.311 ( 19.249 0.460 0.000) 19.255 6.473 ( 0.823 -0.007 0.000) 0.823 6.511 ( -12.843 -1.008 0.000) 12.882 6.572 ( -9.290 -1.248 0.000) 9.374 6.884 ( 1.914 -0.679 0.000) 2.031 ======================= Grid point 43 (31/86) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( -6.835 1.271 0.000) 6.952 0.930 ( -11.148 0.409 0.000) 11.156 0.984 ( -5.738 -0.201 0.000) 5.741 1.150 ( -6.031 0.984 0.000) 6.111 1.179 ( -13.792 0.371 0.000) 13.797 1.427 ( -7.626 -0.424 0.000) 7.638 1.487 ( -16.642 -0.491 0.000) 16.649 1.529 ( 1.408 -0.320 0.000) 1.444 1.663 ( -2.716 0.185 0.000) 2.722 1.676 ( -4.639 0.003 0.000) 4.639 1.788 ( -2.780 -0.222 0.000) 2.788 1.896 ( 0.251 -0.036 0.000) 0.254 1.898 ( 0.963 0.470 0.000) 1.071 1.919 ( -5.418 -0.875 0.000) 5.489 1.995 ( 0.536 -1.128 0.000) 1.249 2.031 ( -6.364 -0.706 0.000) 6.403 2.187 ( 0.020 -0.214 0.000) 0.214 2.278 ( -8.725 0.235 0.000) 8.728 2.349 ( 0.457 0.981 0.000) 1.083 2.459 ( -4.390 0.103 0.000) 4.391 2.485 ( -0.091 -0.115 0.000) 0.147 2.485 ( -5.962 -0.351 0.000) 5.973 2.575 ( -6.853 0.468 0.000) 6.869 2.653 ( -5.154 0.293 0.000) 5.162 2.676 ( -2.559 -0.265 0.000) 2.573 2.769 ( 0.709 -0.033 0.000) 0.709 2.863 ( 1.397 -0.389 0.000) 1.450 2.942 ( 3.266 -0.344 0.000) 3.284 3.091 ( 0.901 0.075 0.000) 0.904 3.173 ( 6.903 -0.235 0.000) 6.907 3.383 ( 10.957 -0.679 0.000) 10.978 3.470 ( 1.145 -0.087 0.000) 1.148 3.940 ( 6.117 0.893 0.000) 6.182 3.984 ( 9.567 1.431 0.000) 9.673 4.211 ( -7.752 -0.745 0.000) 7.787 4.241 ( -9.290 -2.508 0.000) 9.623 5.744 ( 24.366 0.894 0.000) 24.383 5.786 ( 28.687 0.914 0.000) 28.701 6.218 ( -17.554 -1.971 0.000) 17.664 6.346 ( -15.293 -3.905 0.000) 15.784 6.506 ( 2.356 -0.312 0.000) 2.377 6.943 ( 3.528 -1.749 0.000) 3.938 ======================= Grid point 44 (32/86) ======================= q-point: (-0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -3.749 5.213 0.000) 6.421 0.693 ( -13.131 0.841 0.000) 13.157 0.880 ( -12.315 0.842 0.000) 12.343 0.881 ( -4.909 1.427 0.000) 5.112 1.111 ( -20.644 0.605 0.000) 20.653 1.112 ( -0.643 0.444 0.000) 0.781 1.261 ( -10.540 0.063 0.000) 10.540 1.568 ( -5.901 -1.095 0.000) 6.002 1.585 ( 3.861 0.063 0.000) 3.862 1.600 ( -3.303 0.104 0.000) 3.305 1.687 ( -7.872 -0.506 0.000) 7.888 1.850 ( -1.807 -0.604 0.000) 1.905 1.883 ( -1.826 0.341 0.000) 1.858 1.901 ( -0.838 -0.344 0.000) 0.905 1.919 ( -3.749 -0.539 0.000) 3.788 2.035 ( 1.938 -1.645 0.000) 2.542 2.082 ( -9.611 0.000 0.000) 9.611 2.177 ( -2.256 -0.170 0.000) 2.262 2.302 ( -8.087 -0.088 0.000) 8.088 2.374 ( -0.599 0.408 0.000) 0.724 2.404 ( -2.857 -0.486 0.000) 2.898 2.464 ( -3.301 0.742 0.000) 3.384 2.474 ( -2.329 0.055 0.000) 2.330 2.509 ( -7.325 0.273 0.000) 7.330 2.635 ( -2.012 -1.290 0.000) 2.390 2.788 ( 1.073 -0.470 0.000) 1.172 2.897 ( 1.723 -0.892 0.000) 1.940 3.023 ( 4.520 -0.427 0.000) 4.540 3.119 ( 2.067 0.240 0.000) 2.081 3.316 ( 7.027 -0.164 0.000) 7.029 3.489 ( 0.903 0.142 0.000) 0.914 3.606 ( 11.272 -1.053 0.000) 11.321 3.834 ( -13.497 -1.228 0.000) 13.552 3.912 ( -13.764 -3.164 0.000) 14.123 4.256 ( 8.373 1.933 0.000) 8.594 4.291 ( 10.656 1.860 0.000) 10.817 5.848 ( -20.062 -2.191 0.000) 20.181 5.985 ( -20.625 -5.602 0.000) 21.372 6.184 ( 17.799 1.484 0.000) 17.860 6.390 ( 27.539 -0.818 0.000) 27.551 6.591 ( 7.227 -0.632 0.000) 7.255 7.049 ( 6.001 -4.253 0.000) 7.355 ======================= Grid point 45 (33/86) ======================= q-point: (-0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( -13.431 2.438 0.000) 13.651 0.445 ( -3.108 8.488 0.000) 9.039 0.632 ( -20.178 2.244 0.000) 20.303 0.701 ( -5.869 0.103 0.000) 5.870 0.845 ( -2.955 3.494 0.000) 4.576 1.034 ( -10.985 1.281 0.000) 11.060 1.129 ( 2.493 0.218 0.000) 2.503 1.476 ( -9.138 -0.378 0.000) 9.146 1.493 ( -2.625 -2.380 0.000) 3.544 1.570 ( -2.755 -0.272 0.000) 2.768 1.684 ( 5.444 0.414 0.000) 5.460 1.805 ( -7.210 0.127 0.000) 7.211 1.842 ( -2.030 0.023 0.000) 2.030 1.846 ( 0.398 -0.586 0.000) 0.708 1.884 ( -0.556 -0.237 0.000) 0.604 1.999 ( -0.022 -0.818 0.000) 0.818 2.084 ( 2.094 -1.761 0.000) 2.736 2.107 ( -3.894 -0.062 0.000) 3.895 2.134 ( -7.833 -0.441 0.000) 7.846 2.305 ( -9.517 0.011 0.000) 9.517 2.348 ( -2.483 -1.010 0.000) 2.680 2.383 ( -0.108 -0.423 0.000) 0.436 2.439 ( 0.271 0.756 0.000) 0.803 2.483 ( 0.179 0.366 0.000) 0.408 2.619 ( -0.445 -1.824 0.000) 1.877 2.814 ( 1.088 -0.964 0.000) 1.453 2.936 ( 1.508 -1.043 0.000) 1.834 3.106 ( 3.344 -0.482 0.000) 3.378 3.167 ( 3.062 0.313 0.000) 3.078 3.429 ( 4.179 -0.048 0.000) 4.179 3.501 ( 0.241 0.287 0.000) 0.375 3.568 ( -12.758 -0.566 0.000) 12.771 3.629 ( -16.699 -4.254 0.000) 17.232 3.825 ( 9.667 -2.425 0.000) 9.966 4.394 ( 6.330 2.830 0.000) 6.934 4.459 ( 7.203 3.548 0.000) 8.030 5.477 ( -17.508 -1.517 0.000) 17.574 5.566 ( -24.092 -6.803 0.000) 25.035 6.382 ( 4.844 1.667 0.000) 5.123 6.792 ( 10.534 0.153 0.000) 10.535 6.841 ( 16.332 0.838 0.000) 16.353 7.235 ( 8.677 -9.108 0.000) 12.580 ======================= Grid point 46 (34/86) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.223 ( -0.000 5.100 0.000) 5.100 0.239 ( -0.000 5.517 0.000) 5.517 0.425 ( -0.000 10.355 0.000) 10.355 0.645 ( 0.000 -0.367 0.000) 0.367 0.803 ( -0.000 4.181 0.000) 4.181 0.899 ( -0.000 1.751 0.000) 1.751 1.175 ( 0.000 -0.076 0.000) 0.076 1.358 ( 0.000 -0.303 0.000) 0.303 1.485 ( 0.000 -2.767 0.000) 2.767 1.547 ( 0.000 -0.254 0.000) 0.254 1.722 ( -0.000 0.234 0.000) 0.234 1.748 ( -0.000 0.763 0.000) 0.763 1.820 ( 0.000 -0.088 0.000) 0.088 1.858 ( 0.000 -0.728 0.000) 0.728 1.883 ( 0.000 -0.194 0.000) 0.194 2.011 ( 0.000 -0.974 0.000) 0.974 2.048 ( 0.000 -0.388 0.000) 0.388 2.063 ( -0.000 0.068 0.000) 0.068 2.138 ( 0.000 -1.958 0.000) 1.958 2.176 ( 0.000 -0.058 0.000) 0.058 2.324 ( 0.000 -1.187 0.000) 1.187 2.383 ( 0.000 -0.883 0.000) 0.883 2.441 ( -0.000 0.676 0.000) 0.676 2.483 ( -0.000 0.539 0.000) 0.539 2.630 ( 0.000 -1.976 0.000) 1.976 2.833 ( 0.000 -1.244 0.000) 1.244 2.959 ( 0.000 -0.958 0.000) 0.958 3.144 ( 0.000 -0.504 0.000) 0.504 3.215 ( -0.000 0.009 0.000) 0.009 3.403 ( -0.000 0.582 0.000) 0.582 3.412 ( -0.000 0.589 0.000) 0.589 3.471 ( -0.000 0.020 0.000) 0.020 3.510 ( -0.000 0.539 0.000) 0.539 3.958 ( 0.000 -4.249 0.000) 4.249 4.446 ( -0.000 3.205 0.000) 3.205 4.513 ( -0.000 3.068 0.000) 3.068 5.282 ( 0.000 -0.034 0.000) 0.034 5.282 ( -0.000 0.019 0.000) 0.019 6.414 ( -0.000 1.606 0.000) 1.606 6.902 ( -0.000 0.684 0.000) 0.684 6.997 ( -0.000 0.029 0.000) 0.029 7.405 ( 0.000 -11.613 0.000) 11.613 ======================= Grid point 53 (35/86) ======================= q-point: (-0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -9.737 -0.000 0.000) 9.737 1.097 ( -6.452 -0.000 0.000) 6.452 1.133 ( -9.039 -0.000 0.000) 9.039 1.256 ( -6.167 -0.000 0.000) 6.167 1.491 ( -14.064 -0.000 0.000) 14.064 1.527 ( -2.435 -0.000 0.000) 2.435 1.546 ( -5.220 -0.000 0.000) 5.220 1.702 ( -0.890 -0.000 0.000) 0.890 1.743 ( -2.266 -0.000 0.000) 2.266 1.751 ( -10.625 -0.000 0.000) 10.625 1.799 ( 1.446 0.000 0.000) 1.446 1.857 ( 3.392 0.000 0.000) 3.392 1.898 ( -0.666 -0.000 0.000) 0.666 1.994 ( -2.127 -0.000 0.000) 2.127 2.031 ( -6.552 -0.000 0.000) 6.552 2.110 ( -2.024 -0.000 0.000) 2.024 2.231 ( -5.147 -0.000 0.000) 5.147 2.342 ( 1.344 0.000 0.000) 1.344 2.402 ( -4.202 -0.000 0.000) 4.202 2.461 ( 2.860 0.000 0.000) 2.860 2.547 ( -0.074 -0.000 0.000) 0.074 2.557 ( -5.224 -0.000 0.000) 5.224 2.689 ( 1.814 0.000 0.000) 1.814 2.698 ( -4.565 -0.000 0.000) 4.565 2.739 ( -3.741 -0.000 0.000) 3.741 2.760 ( 0.815 0.000 0.000) 0.815 2.831 ( 1.707 0.000 0.000) 1.707 2.903 ( 0.233 0.000 0.000) 0.233 3.070 ( 3.103 0.000 0.000) 3.103 3.078 ( 0.794 0.000 0.000) 0.794 3.180 ( 8.997 0.000 0.000) 8.997 3.442 ( 1.440 0.000 0.000) 1.440 3.770 ( 9.570 0.000 0.000) 9.570 3.784 ( 9.682 0.000 0.000) 9.682 4.386 ( -8.767 -0.000 0.000) 8.767 4.424 ( -9.828 -0.000 0.000) 9.828 5.312 ( 19.105 0.000 0.000) 19.105 5.313 ( 19.284 0.000 0.000) 19.284 6.473 ( 1.025 0.000 0.000) 1.025 6.505 ( -13.213 -0.000 0.000) 13.213 6.565 ( -9.602 -0.000 0.000) 9.602 6.880 ( 1.790 0.000 0.000) 1.790 ======================= Grid point 55 (36/86) ======================= q-point: (-0.58 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( -5.592 0.520 0.000) 5.616 0.933 ( -11.122 0.165 0.000) 11.123 0.983 ( -5.157 -0.059 0.000) 5.157 1.158 ( -4.125 0.463 0.000) 4.151 1.180 ( -15.736 0.019 0.000) 15.736 1.423 ( -7.329 -0.168 0.000) 7.331 1.483 ( -16.669 -0.216 0.000) 16.670 1.526 ( 1.561 -0.111 0.000) 1.565 1.664 ( -2.704 0.073 0.000) 2.705 1.676 ( -4.826 0.016 0.000) 4.826 1.787 ( -2.833 -0.079 0.000) 2.834 1.896 ( 0.206 0.003 0.000) 0.206 1.902 ( 0.977 0.188 0.000) 0.995 1.912 ( -5.389 -0.336 0.000) 5.399 1.986 ( 0.697 -0.413 0.000) 0.810 2.025 ( -6.718 -0.284 0.000) 6.724 2.185 ( 0.121 -0.078 0.000) 0.144 2.279 ( -8.813 0.085 0.000) 8.814 2.357 ( 0.352 0.374 0.000) 0.514 2.460 ( -4.229 0.048 0.000) 4.230 2.482 ( -6.221 -0.180 0.000) 6.224 2.484 ( -0.012 -0.041 0.000) 0.043 2.579 ( -6.815 0.171 0.000) 6.817 2.655 ( -5.198 0.102 0.000) 5.199 2.674 ( -2.969 -0.078 0.000) 2.970 2.768 ( 0.499 -0.045 0.000) 0.501 2.860 ( 1.227 -0.145 0.000) 1.236 2.939 ( 3.277 -0.123 0.000) 3.279 3.091 ( 0.948 0.025 0.000) 0.948 3.171 ( 6.928 -0.089 0.000) 6.928 3.378 ( 10.933 -0.250 0.000) 10.936 3.469 ( 1.231 -0.030 0.000) 1.231 3.947 ( 5.390 0.326 0.000) 5.400 3.996 ( 9.455 0.563 0.000) 9.472 4.206 ( -6.842 -0.162 0.000) 6.844 4.219 ( -9.242 -1.064 0.000) 9.304 5.751 ( 24.774 0.339 0.000) 24.776 5.793 ( 28.994 0.339 0.000) 28.996 6.202 ( -17.881 -0.727 0.000) 17.896 6.316 ( -16.472 -1.366 0.000) 16.528 6.503 ( 2.269 -0.115 0.000) 2.272 6.929 ( 3.087 -0.635 0.000) 3.151 ======================= Grid point 56 (37/86) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( -1.960 3.252 0.000) 3.797 0.701 ( -12.743 0.502 0.000) 12.753 0.888 ( -12.564 0.574 0.000) 12.577 0.894 ( -4.303 0.879 0.000) 4.392 1.115 ( -0.742 0.177 0.000) 0.763 1.116 ( -20.070 0.242 0.000) 20.071 1.260 ( -9.996 -0.140 0.000) 9.997 1.558 ( -6.539 -0.569 0.000) 6.564 1.585 ( 4.313 0.061 0.000) 4.314 1.601 ( -3.626 0.076 0.000) 3.627 1.683 ( -8.020 -0.310 0.000) 8.026 1.844 ( -1.644 -0.377 0.000) 1.687 1.887 ( -1.981 0.304 0.000) 2.004 1.898 ( -0.851 -0.199 0.000) 0.874 1.914 ( -3.578 -0.397 0.000) 3.600 2.019 ( 1.951 -0.983 0.000) 2.185 2.082 ( -9.815 0.032 0.000) 9.815 2.175 ( -2.242 -0.098 0.000) 2.244 2.301 ( -8.454 -0.144 0.000) 8.456 2.380 ( -1.045 0.586 0.000) 1.198 2.397 ( -2.827 -0.681 0.000) 2.908 2.471 ( -3.193 0.445 0.000) 3.224 2.474 ( -2.319 0.010 0.000) 2.319 2.511 ( -7.375 0.125 0.000) 7.376 2.623 ( -2.349 -0.756 0.000) 2.468 2.783 ( 0.886 -0.327 0.000) 0.944 2.889 ( 1.606 -0.514 0.000) 1.686 3.019 ( 4.521 -0.232 0.000) 4.527 3.121 ( 2.113 0.121 0.000) 2.116 3.315 ( 7.083 -0.109 0.000) 7.084 3.491 ( 1.015 0.090 0.000) 1.019 3.597 ( 11.049 -0.590 0.000) 11.065 3.823 ( -13.506 -0.694 0.000) 13.524 3.885 ( -14.757 -1.601 0.000) 14.843 4.273 ( 8.874 0.947 0.000) 8.924 4.309 ( 11.765 1.148 0.000) 11.821 5.829 ( -20.216 -1.166 0.000) 20.250 5.937 ( -22.393 -2.733 0.000) 22.559 6.197 ( 18.365 0.787 0.000) 18.382 6.383 ( 28.892 -0.459 0.000) 28.896 6.585 ( 7.260 -0.364 0.000) 7.269 7.011 ( 4.661 -2.324 0.000) 5.209 ======================= Grid point 57 (38/86) ======================= q-point: (-0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( -12.452 1.687 0.000) 12.566 0.534 ( -3.644 6.787 0.000) 7.703 0.649 ( -18.036 0.582 0.000) 18.045 0.704 ( -6.147 0.296 0.000) 6.154 0.882 ( -2.173 2.833 0.000) 3.570 1.046 ( -10.536 0.774 0.000) 10.564 1.130 ( 2.306 0.088 0.000) 2.308 1.469 ( -3.016 -1.751 0.000) 3.488 1.472 ( -9.309 -0.313 0.000) 9.314 1.567 ( -2.628 -0.175 0.000) 2.634 1.688 ( 5.629 0.275 0.000) 5.636 1.806 ( -7.085 0.088 0.000) 7.085 1.839 ( 0.362 -0.474 0.000) 0.596 1.842 ( -2.160 0.027 0.000) 2.160 1.882 ( -0.447 -0.161 0.000) 0.475 1.991 ( -0.288 -0.601 0.000) 0.667 2.066 ( 2.159 -1.333 0.000) 2.538 2.106 ( -3.810 -0.043 0.000) 3.810 2.129 ( -7.919 -0.426 0.000) 7.931 2.305 ( -9.698 -0.004 0.000) 9.698 2.337 ( -2.707 -0.787 0.000) 2.819 2.378 ( -0.537 -0.338 0.000) 0.635 2.447 ( 0.264 0.605 0.000) 0.660 2.486 ( 0.187 0.160 0.000) 0.246 2.600 ( -0.536 -1.381 0.000) 1.482 2.804 ( 0.899 -0.712 0.000) 1.147 2.925 ( 1.590 -0.751 0.000) 1.758 3.102 ( 3.352 -0.331 0.000) 3.368 3.170 ( 2.956 0.163 0.000) 2.960 3.429 ( 4.225 -0.062 0.000) 4.225 3.504 ( 0.070 0.207 0.000) 0.219 3.562 ( -12.118 -0.398 0.000) 12.124 3.595 ( -14.551 -1.896 0.000) 14.674 3.801 ( 8.805 -1.597 0.000) 8.948 4.420 ( 6.172 1.657 0.000) 6.391 4.495 ( 7.598 2.652 0.000) 8.048 5.463 ( -16.496 -0.965 0.000) 16.524 5.512 ( -20.910 -3.076 0.000) 21.135 6.398 ( 4.502 1.002 0.000) 4.612 6.794 ( 11.112 0.175 0.000) 11.113 6.847 ( 16.444 0.246 0.000) 16.446 7.145 ( 6.661 -6.264 0.000) 9.144 ======================= Grid point 58 (39/86) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.274 ( -0.000 3.612 0.000) 3.612 0.294 ( -0.000 3.935 0.000) 3.935 0.530 ( -0.000 7.713 0.000) 7.713 0.643 ( 0.000 -0.006 0.000) 0.006 0.850 ( -0.000 3.822 0.000) 3.822 0.918 ( -0.000 1.511 0.000) 1.511 1.175 ( 0.000 -0.065 0.000) 0.065 1.354 ( 0.000 -0.390 0.000) 0.390 1.454 ( 0.000 -2.466 0.000) 2.466 1.544 ( 0.000 -0.185 0.000) 0.185 1.725 ( -0.000 0.216 0.000) 0.216 1.755 ( -0.000 0.543 0.000) 0.543 1.819 ( 0.000 -0.076 0.000) 0.076 1.850 ( 0.000 -0.650 0.000) 0.650 1.881 ( 0.000 -0.140 0.000) 0.140 2.000 ( 0.000 -0.934 0.000) 0.934 2.043 ( 0.000 -0.356 0.000) 0.356 2.064 ( -0.000 0.059 0.000) 0.059 2.116 ( 0.000 -1.709 0.000) 1.709 2.175 ( 0.000 -0.050 0.000) 0.050 2.311 ( 0.000 -1.036 0.000) 1.036 2.374 ( 0.000 -0.756 0.000) 0.756 2.449 ( -0.000 0.711 0.000) 0.711 2.488 ( -0.000 0.240 0.000) 0.240 2.608 ( 0.000 -1.758 0.000) 1.758 2.820 ( 0.000 -1.042 0.000) 1.042 2.948 ( 0.000 -0.821 0.000) 0.821 3.139 ( 0.000 -0.408 0.000) 0.408 3.214 ( 0.000 -0.089 0.000) 0.089 3.409 ( -0.000 0.497 0.000) 0.497 3.418 ( -0.000 0.503 0.000) 0.503 3.471 ( 0.000 -0.019 0.000) 0.019 3.516 ( -0.000 0.448 0.000) 0.448 3.915 ( 0.000 -3.134 0.000) 3.134 4.475 ( -0.000 1.805 0.000) 1.805 4.553 ( -0.000 3.543 0.000) 3.543 5.281 ( 0.000 -0.029 0.000) 0.029 5.283 ( -0.000 0.017 0.000) 0.017 6.430 ( -0.000 1.055 0.000) 1.055 6.910 ( -0.000 0.675 0.000) 0.675 6.998 ( -0.000 0.009 0.000) 0.009 7.281 ( 0.000 -9.466 0.000) 9.466 ======================= Grid point 67 (40/86) ======================= q-point: (-0.58 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -1.278 -0.000 0.000) 1.278 0.704 ( -12.613 -0.000 0.000) 12.613 0.892 ( -12.644 -0.000 0.000) 12.644 0.900 ( -4.129 -0.000 0.000) 4.129 1.116 ( -0.770 -0.000 0.000) 0.770 1.117 ( -19.864 -0.000 0.000) 19.864 1.259 ( -9.795 -0.000 0.000) 9.795 1.555 ( -6.778 -0.000 0.000) 6.778 1.586 ( 4.490 0.000 0.000) 4.490 1.602 ( -3.752 -0.000 0.000) 3.752 1.681 ( -8.083 -0.000 0.000) 8.083 1.842 ( -1.586 -0.000 0.000) 1.586 1.889 ( -2.035 -0.000 0.000) 2.035 1.897 ( -0.868 -0.000 0.000) 0.868 1.911 ( -3.524 -0.000 0.000) 3.524 2.013 ( 1.964 0.000 0.000) 1.964 2.082 ( -9.883 -0.000 0.000) 9.883 2.175 ( -2.236 -0.000 0.000) 2.236 2.300 ( -8.572 -0.000 0.000) 8.572 2.386 ( -0.793 -0.000 0.000) 0.793 2.391 ( -3.258 -0.000 0.000) 3.258 2.473 ( -3.208 -0.000 0.000) 3.208 2.474 ( -2.252 -0.000 0.000) 2.252 2.512 ( -7.406 -0.000 0.000) 7.406 2.619 ( -2.482 -0.000 0.000) 2.482 2.781 ( 0.829 0.000 0.000) 0.829 2.886 ( 1.564 0.000 0.000) 1.564 3.018 ( 4.521 0.000 0.000) 4.521 3.121 ( 2.126 0.000 0.000) 2.126 3.314 ( 7.104 0.000 0.000) 7.104 3.491 ( 1.056 0.000 0.000) 1.056 3.593 ( 10.976 0.000 0.000) 10.976 3.819 ( -13.502 -0.000 0.000) 13.502 3.876 ( -15.018 -0.000 0.000) 15.018 4.278 ( 9.070 0.000 0.000) 9.070 4.315 ( 12.099 0.000 0.000) 12.099 5.822 ( -20.262 -0.000 0.000) 20.262 5.922 ( -22.803 -0.000 0.000) 22.803 6.201 ( 18.560 0.000 0.000) 18.560 6.380 ( 29.212 0.000 0.000) 29.212 6.583 ( 7.274 0.000 0.000) 7.274 6.998 ( 4.214 0.000 0.000) 4.214 ======================= Grid point 69 (41/86) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( -11.948 0.600 0.000) 11.963 0.597 ( -2.415 3.914 0.000) 4.599 0.644 ( -18.537 -1.295 0.000) 18.582 0.707 ( -6.297 0.155 0.000) 6.299 0.906 ( -1.692 1.128 0.000) 2.033 1.052 ( -10.236 0.224 0.000) 10.239 1.131 ( 2.223 0.017 0.000) 2.223 1.455 ( -3.279 -0.643 0.000) 3.342 1.469 ( -9.428 -0.126 0.000) 9.429 1.566 ( -2.555 -0.057 0.000) 2.555 1.691 ( 5.717 0.095 0.000) 5.718 1.807 ( -7.011 0.030 0.000) 7.011 1.836 ( 0.360 -0.187 0.000) 0.405 1.842 ( -2.248 0.011 0.000) 2.248 1.881 ( -0.368 -0.053 0.000) 0.371 1.986 ( -0.486 -0.220 0.000) 0.533 2.055 ( 2.186 -0.500 0.000) 2.243 2.106 ( -3.758 -0.016 0.000) 3.758 2.125 ( -7.925 -0.174 0.000) 7.927 2.305 ( -9.786 -0.005 0.000) 9.786 2.330 ( -2.816 -0.296 0.000) 2.832 2.376 ( -0.756 -0.129 0.000) 0.767 2.452 ( 0.291 0.241 0.000) 0.378 2.487 ( 0.153 0.029 0.000) 0.155 2.589 ( -0.586 -0.515 0.000) 0.781 2.799 ( 0.807 -0.264 0.000) 0.849 2.919 ( 1.640 -0.271 0.000) 1.662 3.099 ( 3.355 -0.117 0.000) 3.357 3.171 ( 2.885 0.047 0.000) 2.886 3.428 ( 4.251 -0.028 0.000) 4.251 3.506 ( -0.088 0.074 0.000) 0.115 3.559 ( -11.782 -0.142 0.000) 11.783 3.582 ( -13.300 -0.526 0.000) 13.310 3.789 ( 8.380 -0.549 0.000) 8.398 4.432 ( 6.043 0.537 0.000) 6.066 4.517 ( 7.913 0.990 0.000) 7.975 5.455 ( -15.955 -0.327 0.000) 15.959 5.490 ( -19.437 -0.885 0.000) 19.457 6.405 ( 4.295 0.325 0.000) 4.307 6.796 ( 11.449 0.077 0.000) 11.449 6.848 ( 16.682 0.017 0.000) 16.682 7.096 ( 5.424 -2.192 0.000) 5.851 ======================= Grid point 70 (42/86) ======================= q-point: (-0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.305 ( -0.000 1.873 0.000) 1.873 0.329 ( -0.000 2.051 0.000) 2.051 0.599 ( -0.000 4.149 0.000) 4.149 0.644 ( -0.000 0.132 0.000) 0.132 0.887 ( -0.000 2.319 0.000) 2.319 0.932 ( -0.000 0.870 0.000) 0.870 1.174 ( 0.000 -0.038 0.000) 0.038 1.350 ( 0.000 -0.290 0.000) 0.290 1.431 ( 0.000 -1.463 0.000) 1.463 1.543 ( 0.000 -0.087 0.000) 0.087 1.727 ( -0.000 0.130 0.000) 0.130 1.760 ( -0.000 0.269 0.000) 0.269 1.818 ( 0.000 -0.044 0.000) 0.044 1.843 ( 0.000 -0.403 0.000) 0.403 1.880 ( 0.000 -0.061 0.000) 0.061 1.991 ( 0.000 -0.582 0.000) 0.582 2.040 ( 0.000 -0.215 0.000) 0.215 2.064 ( -0.000 0.034 0.000) 0.034 2.101 ( 0.000 -1.005 0.000) 1.005 2.175 ( 0.000 -0.029 0.000) 0.029 2.301 ( 0.000 -0.602 0.000) 0.602 2.367 ( 0.000 -0.432 0.000) 0.432 2.456 ( -0.000 0.497 0.000) 0.497 2.489 ( -0.000 0.015 0.000) 0.015 2.591 ( 0.000 -1.037 0.000) 1.037 2.810 ( 0.000 -0.595 0.000) 0.595 2.941 ( 0.000 -0.468 0.000) 0.468 3.135 ( 0.000 -0.224 0.000) 0.224 3.213 ( 0.000 -0.087 0.000) 0.087 3.414 ( -0.000 0.284 0.000) 0.284 3.423 ( -0.000 0.287 0.000) 0.287 3.471 ( 0.000 -0.026 0.000) 0.026 3.520 ( -0.000 0.253 0.000) 0.253 3.887 ( 0.000 -1.605 0.000) 1.605 4.490 ( -0.000 0.831 0.000) 0.831 4.588 ( -0.000 2.227 0.000) 2.227 5.281 ( 0.000 -0.017 0.000) 0.017 5.283 ( -0.000 0.010 0.000) 0.010 6.438 ( -0.000 0.488 0.000) 0.488 6.917 ( -0.000 0.421 0.000) 0.421 6.998 ( 0.000 -0.014 0.000) 0.014 7.195 ( 0.000 -5.231 0.000) 5.231 ======================= Grid point 82 (43/86) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( -0.000 0.000 0.000) 0.000 0.341 ( -0.000 0.000 0.000) 0.000 0.623 ( -0.000 0.000 0.000) 0.000 0.645 ( -0.000 0.000 0.000) 0.000 0.901 ( -0.000 0.000 0.000) 0.000 0.937 ( -0.000 0.000 0.000) 0.000 1.174 ( -0.000 0.000 0.000) 0.000 1.348 ( -0.000 0.000 0.000) 0.000 1.422 ( -0.000 0.000 0.000) 0.000 1.542 ( -0.000 0.000 0.000) 0.000 1.728 ( -0.000 0.000 0.000) 0.000 1.762 ( -0.000 0.000 0.000) 0.000 1.818 ( -0.000 0.000 0.000) 0.000 1.841 ( -0.000 0.000 0.000) 0.000 1.879 ( -0.000 0.000 0.000) 0.000 1.987 ( -0.000 0.000 0.000) 0.000 2.039 ( -0.000 0.000 0.000) 0.000 2.064 ( -0.000 0.000 0.000) 0.000 2.095 ( -0.000 0.000 0.000) 0.000 2.174 ( -0.000 0.000 0.000) 0.000 2.298 ( -0.000 0.000 0.000) 0.000 2.364 ( -0.000 0.000 0.000) 0.000 2.459 ( -0.000 0.000 0.000) 0.000 2.489 ( -0.000 0.000 0.000) 0.000 2.585 ( -0.000 0.000 0.000) 0.000 2.807 ( -0.000 0.000 0.000) 0.000 2.938 ( -0.000 0.000 0.000) 0.000 3.134 ( -0.000 0.000 0.000) 0.000 3.213 ( -0.000 0.000 0.000) 0.000 3.415 ( -0.000 0.000 0.000) 0.000 3.424 ( -0.000 0.000 0.000) 0.000 3.471 ( -0.000 0.000 0.000) 0.000 3.521 ( -0.000 0.000 0.000) 0.000 3.878 ( -0.000 0.000 0.000) 0.000 4.494 ( -0.000 0.000 0.000) 0.000 4.601 ( -0.000 0.000 0.000) 0.000 5.281 ( -0.000 0.000 0.000) 0.000 5.283 ( -0.000 0.000 0.000) 0.000 6.441 ( -0.000 0.000 0.000) 0.000 6.919 ( -0.000 0.000 0.000) 0.000 6.997 ( -0.000 0.000 0.000) 0.000 7.165 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 151 (44/86) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.121 ( 0.000 0.000 9.839) 9.839 0.339 ( 0.000 0.000 17.164) 17.164 0.369 ( 0.000 0.000 -14.932) 14.932 0.590 ( 0.000 0.000 29.025) 29.025 0.659 ( 0.000 0.000 -15.307) 15.307 1.030 ( 0.000 0.000 17.358) 17.358 1.104 ( 0.000 0.000 -22.509) 22.509 1.346 ( 0.000 0.000 12.054) 12.054 1.354 ( 0.000 0.000 -15.267) 15.267 1.571 ( 0.000 0.000 -10.542) 10.542 1.610 ( 0.000 0.000 5.981) 5.981 1.732 ( 0.000 0.000 -5.069) 5.069 1.921 ( 0.000 0.000 5.742) 5.742 1.959 ( 0.000 0.000 3.945) 3.945 2.002 ( 0.000 0.000 8.664) 8.664 2.003 ( 0.000 0.000 -1.826) 1.826 2.011 ( 0.000 0.000 -3.457) 3.457 2.095 ( 0.000 0.000 2.264) 2.264 2.145 ( 0.000 0.000 -5.049) 5.049 2.146 ( 0.000 0.000 -2.645) 2.645 2.369 ( 0.000 0.000 1.525) 1.525 2.394 ( 0.000 0.000 -0.893) 0.893 2.464 ( 0.000 0.000 3.227) 3.227 2.525 ( 0.000 0.000 -2.494) 2.494 2.730 ( 0.000 0.000 5.099) 5.099 2.826 ( 0.000 0.000 -3.773) 3.773 3.012 ( 0.000 0.000 3.100) 3.100 3.087 ( 0.000 0.000 -4.276) 4.276 3.300 ( 0.000 0.000 6.405) 6.405 3.392 ( 0.000 0.000 0.204) 0.204 3.396 ( 0.000 0.000 -0.206) 0.206 3.430 ( 0.000 0.000 -6.096) 6.096 4.027 ( 0.000 0.000 1.565) 1.565 4.056 ( 0.000 0.000 -1.159) 1.159 4.332 ( 0.000 0.000 0.220) 0.220 4.342 ( 0.000 0.000 -0.809) 0.809 5.282 ( 0.000 0.000 0.007) 0.007 5.282 ( 0.000 0.000 -0.007) 0.007 6.497 ( 0.000 0.000 7.492) 7.492 6.650 ( 0.000 0.000 -6.776) 6.776 7.656 ( 0.000 0.000 0.554) 0.554 7.669 ( 0.000 0.000 -0.617) 0.617 ======================= Grid point 152 (45/86) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.226 ( 8.331 -2.860 7.482) 11.557 0.438 ( 6.374 -1.081 -13.550) 15.013 0.485 ( 11.242 -0.627 12.683) 16.960 0.763 ( 8.063 -0.351 -14.660) 16.735 0.790 ( 17.645 -0.536 19.263) 26.129 1.058 ( 3.236 0.107 16.701) 17.012 1.150 ( 6.069 -0.259 -12.217) 13.644 1.371 ( 2.004 0.408 -14.841) 14.982 1.447 ( 8.523 0.013 5.921) 10.378 1.608 ( 0.084 0.000 3.997) 3.998 1.636 ( 5.173 -0.048 -10.063) 11.315 1.677 ( -3.456 0.106 -1.922) 3.955 1.927 ( -2.450 0.261 2.758) 3.699 1.943 ( 0.077 0.118 2.445) 2.449 1.997 ( 0.377 0.223 7.440) 7.453 2.007 ( 2.971 0.130 1.315) 3.251 2.073 ( 5.640 0.020 -3.105) 6.438 2.105 ( -1.208 0.381 -3.251) 3.489 2.181 ( 7.568 -0.121 3.852) 8.493 2.263 ( 8.353 0.014 -3.848) 9.197 2.368 ( -2.284 0.077 0.062) 2.286 2.376 ( 0.576 0.121 -0.074) 0.593 2.477 ( 1.439 0.015 2.349) 2.755 2.487 ( -0.798 -0.091 0.900) 1.206 2.708 ( -1.714 0.353 4.179) 4.531 2.799 ( -2.171 0.265 -4.061) 4.612 2.979 ( -2.237 0.228 1.864) 2.921 3.039 ( -3.668 0.148 -4.131) 5.526 3.269 ( -1.595 -0.135 7.583) 7.750 3.421 ( -0.399 -0.104 -6.929) 6.941 3.499 ( 1.072 -0.026 4.616) 4.739 3.565 ( 11.160 0.092 -2.130) 11.362 3.899 ( -9.487 1.656 -0.143) 9.631 3.913 ( 1.375 4.704 -2.175) 5.362 4.288 ( -5.203 -1.778 -0.194) 5.502 4.291 ( -5.313 -2.168 -0.619) 5.771 5.572 ( 23.233 1.042 4.772) 23.741 5.770 ( 29.078 4.385 -18.542) 34.764 6.418 ( -8.414 -0.973 7.058) 11.025 6.560 ( -10.243 -2.229 -6.401) 12.282 7.284 ( -23.421 5.648 16.808) 29.376 7.466 ( -16.693 3.582 -4.625) 17.688 ======================= Grid point 153 (46/86) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 11.320 -2.184 6.312) 13.144 0.601 ( 9.442 -1.029 -9.188) 13.215 0.744 ( 14.398 -0.856 4.350) 15.065 0.912 ( 7.214 -0.515 -11.046) 13.204 1.087 ( 8.204 0.258 13.663) 15.939 1.237 ( 17.720 -0.421 11.920) 21.360 1.322 ( 8.581 0.103 -4.208) 9.558 1.444 ( 6.509 0.066 -9.514) 11.528 1.609 ( -1.824 0.184 1.612) 2.441 1.619 ( 6.213 0.147 1.685) 6.439 1.631 ( 4.859 0.093 -2.254) 5.357 1.749 ( 4.380 -0.073 -8.890) 9.910 1.879 ( -1.994 0.298 1.106) 2.300 1.912 ( -2.076 0.250 -2.031) 2.915 2.022 ( 2.192 0.575 4.667) 5.188 2.069 ( -0.493 0.700 -0.355) 0.927 2.147 ( 8.450 0.083 3.471) 9.135 2.204 ( 6.874 0.105 -0.659) 6.907 2.324 ( -0.248 -0.383 1.132) 1.220 2.353 ( 7.775 -0.240 4.204) 8.842 2.379 ( 0.737 -0.026 -2.859) 2.952 2.441 ( 7.538 -0.212 -3.416) 8.279 2.510 ( 3.246 -0.112 2.159) 3.900 2.519 ( 2.706 -0.406 3.373) 4.343 2.676 ( -1.025 0.595 1.026) 1.567 2.750 ( -2.501 0.116 -4.539) 5.184 2.928 ( -2.723 0.463 0.541) 2.815 2.964 ( -3.798 0.289 -3.369) 5.085 3.240 ( -1.532 -0.074 8.892) 9.023 3.385 ( -5.883 0.194 0.382) 5.898 3.431 ( -2.561 -0.079 -0.081) 2.563 3.562 ( -9.324 0.407 -7.136) 11.749 3.930 ( 9.295 1.490 4.135) 10.282 4.017 ( 4.896 3.028 -4.323) 7.199 4.177 ( -4.970 -1.551 0.250) 5.212 4.191 ( -3.083 -2.168 -1.232) 3.965 5.993 ( 18.201 2.810 5.041) 19.094 6.127 ( -2.871 2.842 -5.492) 6.817 6.191 ( -5.774 1.227 0.874) 5.967 6.276 ( -14.228 -3.191 -6.078) 15.798 6.891 ( -13.262 3.878 15.416) 20.702 7.126 ( -13.516 3.356 -8.406) 16.267 ======================= Grid point 154 (47/86) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 12.127 -0.545 5.340) 13.262 0.803 ( 10.648 -0.230 -7.067) 12.782 1.036 ( 14.563 -0.752 -0.217) 14.584 1.069 ( 8.806 -0.638 -3.585) 9.529 1.226 ( 7.612 0.242 10.169) 12.705 1.438 ( 4.782 0.634 -8.132) 9.455 1.567 ( 9.144 0.333 4.513) 10.202 1.580 ( 5.208 -0.568 2.234) 5.695 1.612 ( 6.961 0.090 6.037) 9.215 1.685 ( 4.015 0.591 -2.395) 4.713 1.782 ( 3.926 0.023 -1.690) 4.274 1.802 ( 1.432 -0.194 -5.695) 5.875 1.875 ( 1.125 0.497 -2.682) 2.951 1.882 ( 3.041 0.293 -3.610) 4.729 2.051 ( -0.398 0.862 0.640) 1.145 2.058 ( 1.385 0.586 0.027) 1.504 2.274 ( 0.803 0.316 6.097) 6.158 2.320 ( 7.539 -0.268 3.623) 8.369 2.359 ( 3.228 -0.557 1.167) 3.477 2.393 ( 0.884 -0.047 -4.637) 4.720 2.502 ( 6.424 -0.368 3.253) 7.210 2.536 ( 3.542 -0.343 2.261) 4.216 2.593 ( 4.349 -0.467 2.867) 5.230 2.617 ( 5.248 -0.286 -1.754) 5.540 2.668 ( 0.603 0.589 -2.053) 2.220 2.711 ( -1.432 -0.631 -4.404) 4.674 2.872 ( -2.559 0.522 -0.115) 2.615 2.895 ( -2.797 0.340 -2.797) 3.970 3.203 ( -2.725 0.198 7.472) 7.956 3.230 ( -8.117 0.340 3.739) 8.943 3.374 ( -8.567 0.426 -2.973) 9.079 3.410 ( -0.799 0.082 -5.683) 5.740 3.906 ( -9.011 -0.859 0.312) 9.058 3.916 ( -9.805 -1.198 -0.657) 9.899 4.264 ( 10.629 1.118 1.694) 10.821 4.309 ( 10.045 1.742 -2.595) 10.520 5.718 ( -23.984 -0.814 0.944) 24.016 5.737 ( -26.388 -0.853 -0.879) 26.416 6.344 ( 14.807 2.205 3.723) 15.426 6.429 ( 10.476 2.549 -4.672) 11.750 6.710 ( -4.498 2.514 11.390) 12.502 6.925 ( -6.275 1.962 -9.136) 11.256 ======================= Grid point 155 (48/86) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 11.644 1.052 4.021) 12.364 1.006 ( 10.068 0.800 -5.841) 11.667 1.250 ( 9.200 -0.681 2.854) 9.657 1.275 ( 7.965 -0.063 4.226) 9.017 1.406 ( 11.425 -0.397 -1.225) 11.498 1.513 ( 2.998 0.472 -7.675) 8.254 1.612 ( 2.049 0.651 5.896) 6.276 1.661 ( 3.179 -0.386 2.769) 4.233 1.748 ( 1.782 0.673 -5.163) 5.503 1.763 ( 2.262 -0.020 -4.801) 5.307 1.788 ( -0.350 -0.178 1.971) 2.010 1.827 ( 0.090 -0.150 -1.550) 1.560 1.922 ( 6.608 0.796 4.372) 7.964 2.024 ( 6.157 0.862 -4.966) 7.957 2.053 ( 1.881 0.688 1.460) 2.479 2.076 ( 1.644 0.361 -0.993) 1.954 2.288 ( 1.420 0.627 3.960) 4.253 2.381 ( -0.326 0.126 -3.402) 3.420 2.409 ( 0.992 -1.024 5.147) 5.341 2.432 ( 2.349 -0.374 0.152) 2.384 2.583 ( 0.806 -0.161 2.823) 2.940 2.615 ( 3.710 -0.664 3.352) 5.043 2.663 ( 1.068 -0.209 -0.138) 1.097 2.668 ( 0.769 -0.410 -0.452) 0.982 2.687 ( 0.192 -0.698 -2.277) 2.389 2.720 ( 3.130 -0.597 -2.694) 4.172 2.828 ( -1.704 0.178 0.266) 1.733 2.859 ( -0.672 0.114 -3.292) 3.362 3.094 ( -5.294 0.497 1.095) 5.429 3.107 ( -6.408 0.567 0.384) 6.444 3.257 ( -3.520 0.222 5.838) 6.821 3.388 ( -1.499 0.252 -6.132) 6.318 3.732 ( -8.299 -0.946 0.214) 8.355 3.739 ( -8.103 -0.998 -0.472) 8.178 4.447 ( 8.055 1.392 1.128) 8.252 4.479 ( 7.895 1.737 -1.949) 8.316 5.288 ( -18.677 -0.671 0.457) 18.695 5.297 ( -18.321 -0.442 -0.299) 18.329 6.559 ( 3.733 0.725 4.760) 6.093 6.580 ( 9.624 1.411 1.004) 9.778 6.670 ( 2.203 2.249 3.964) 5.062 6.831 ( -2.933 1.171 -8.676) 9.233 ======================= Grid point 156 (49/86) ======================= q-point: ( 0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 9.340 1.571 2.661) 9.838 1.176 ( 7.817 1.227 -4.184) 8.951 1.356 ( 0.952 0.148 4.526) 4.627 1.402 ( 4.392 -0.634 1.467) 4.674 1.550 ( 1.944 -0.079 -1.959) 2.761 1.609 ( 6.116 -0.832 -3.887) 7.294 1.667 ( 4.265 0.439 3.660) 5.637 1.709 ( 1.015 0.425 2.577) 2.802 1.757 ( 0.919 -0.042 -2.122) 2.313 1.769 ( 0.080 0.102 -1.443) 1.449 1.803 ( 0.649 -0.034 0.076) 0.654 1.821 ( 0.689 -0.116 -2.909) 2.991 1.994 ( 0.415 0.352 1.530) 1.624 2.029 ( -2.352 0.071 -4.206) 4.819 2.141 ( 6.737 0.624 3.034) 7.415 2.186 ( 7.221 1.044 -1.519) 7.453 2.323 ( 2.109 0.869 -1.195) 2.575 2.345 ( -2.408 1.030 -3.224) 4.154 2.421 ( 0.099 -0.664 6.170) 6.206 2.476 ( 2.357 -0.799 0.500) 2.538 2.540 ( -4.770 -0.542 3.788) 6.115 2.586 ( -5.319 -0.828 0.318) 5.392 2.648 ( -3.258 -0.779 -0.941) 3.479 2.691 ( -0.033 -0.351 -3.559) 3.576 2.711 ( 2.609 -0.148 4.929) 5.579 2.791 ( 2.774 -0.702 -0.687) 2.943 2.811 ( -0.085 -0.300 0.980) 1.028 2.864 ( 0.787 -0.006 -5.502) 5.558 2.991 ( -4.054 0.579 1.276) 4.289 3.029 ( -1.722 0.312 -1.828) 2.531 3.199 ( -2.449 0.112 8.332) 8.685 3.354 ( -1.512 0.213 -6.704) 6.876 3.619 ( -3.535 -0.452 0.506) 3.600 3.630 ( -3.471 -0.382 -0.586) 3.540 4.550 ( 3.260 0.908 1.241) 3.604 4.586 ( 3.826 1.044 -2.197) 4.534 5.038 ( -8.327 -0.159 0.248) 8.332 5.041 ( -7.335 -0.415 -0.032) 7.346 6.570 ( -0.358 0.170 9.778) 9.786 6.722 ( 4.840 0.760 -1.591) 5.151 6.731 ( 3.582 0.985 0.380) 3.735 6.787 ( -1.144 0.687 -7.549) 7.666 ======================= Grid point 157 (50/86) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 0.000 -0.000 2.515) 2.515 1.269 ( 0.000 -0.000 -2.799) 2.799 1.343 ( -0.000 -0.000 2.596) 2.596 1.418 ( 0.000 -0.000 -5.107) 5.107 1.597 ( 0.000 -0.000 3.654) 3.654 1.670 ( 0.000 -0.000 -0.916) 0.916 1.684 ( 0.000 -0.000 4.494) 4.494 1.706 ( 0.000 -0.000 2.380) 2.380 1.770 ( 0.000 -0.000 -0.139) 0.139 1.777 ( 0.000 -0.000 -1.733) 1.733 1.816 ( 0.000 -0.000 3.317) 3.317 1.875 ( 0.000 -0.000 -1.756) 1.756 1.969 ( 0.000 -0.000 -3.616) 3.616 1.994 ( 0.000 -0.000 -7.900) 7.900 2.236 ( 0.000 -0.000 0.509) 0.509 2.263 ( 0.000 -0.000 -1.770) 1.770 2.307 ( -0.000 0.000 1.595) 1.595 2.363 ( -0.000 -0.000 -3.316) 3.316 2.428 ( 0.000 -0.000 6.352) 6.352 2.456 ( 0.000 -0.000 4.886) 4.886 2.487 ( 0.000 -0.000 -1.783) 1.783 2.567 ( -0.000 -0.000 -4.100) 4.100 2.571 ( 0.000 -0.000 5.497) 5.497 2.685 ( 0.000 -0.000 -5.251) 5.251 2.739 ( 0.000 -0.000 5.967) 5.967 2.814 ( 0.000 -0.000 0.937) 0.937 2.824 ( 0.000 -0.000 -0.003) 0.003 2.872 ( 0.000 -0.000 -7.090) 7.090 2.950 ( 0.000 -0.000 3.416) 3.416 3.013 ( 0.000 -0.000 -2.647) 2.647 3.172 ( 0.000 -0.000 8.858) 8.858 3.338 ( 0.000 -0.000 -7.160) 7.160 3.589 ( 0.000 -0.000 0.496) 0.496 3.599 ( 0.000 -0.000 -0.471) 0.471 4.575 ( 0.000 -0.000 1.492) 1.492 4.618 ( 0.000 -0.000 -2.654) 2.654 4.962 ( 0.000 -0.000 0.970) 0.970 4.978 ( 0.000 -0.000 -0.604) 0.604 6.565 ( 0.000 -0.000 9.881) 9.881 6.756 ( 0.000 -0.000 -1.648) 1.648 6.769 ( -0.000 -0.000 -6.265) 6.265 6.780 ( 0.000 -0.000 -0.941) 0.941 ======================= Grid point 165 (51/86) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 12.045 0.000 6.606) 13.737 0.595 ( 9.742 0.000 -9.619) 13.690 0.739 ( 14.491 0.000 4.493) 15.172 0.909 ( 7.261 0.000 -11.189) 13.339 1.088 ( 8.252 0.000 13.806) 16.084 1.234 ( 17.824 0.000 12.031) 21.505 1.323 ( 8.865 0.000 -3.855) 9.667 1.445 ( 6.166 0.000 -9.834) 11.607 1.610 ( -1.980 -0.000 1.599) 2.545 1.620 ( 6.668 0.000 1.528) 6.841 1.632 ( 4.679 0.000 -2.164) 5.156 1.749 ( 4.351 0.000 -8.871) 9.880 1.881 ( -2.029 -0.000 1.091) 2.304 1.914 ( -2.105 -0.000 -2.009) 2.910 2.025 ( 2.210 0.000 4.768) 5.256 2.073 ( -0.436 -0.000 -0.304) 0.531 2.148 ( 8.340 0.000 3.350) 8.987 2.205 ( 6.911 0.000 -0.718) 6.949 2.322 ( -0.167 -0.000 1.349) 1.360 2.352 ( 7.564 0.000 4.100) 8.604 2.379 ( 0.728 0.000 -2.922) 3.011 2.440 ( 7.512 0.000 -3.455) 8.268 2.509 ( 3.243 0.000 2.162) 3.898 2.517 ( 2.658 0.000 3.470) 4.371 2.680 ( -1.053 -0.000 0.884) 1.375 2.751 ( -2.667 -0.000 -4.472) 5.207 2.931 ( -2.729 -0.000 0.507) 2.776 2.965 ( -3.795 -0.000 -3.315) 5.039 3.240 ( -1.471 -0.000 8.912) 9.032 3.386 ( -5.777 -0.000 0.241) 5.782 3.431 ( -2.606 -0.000 0.116) 2.608 3.564 ( -9.327 -0.000 -7.240) 11.808 3.939 ( 8.760 0.000 4.504) 9.850 4.036 ( 2.766 0.000 -4.974) 5.692 4.168 ( -4.512 -0.000 0.068) 4.512 4.176 ( -1.198 -0.000 -0.859) 1.474 6.011 ( 18.741 0.000 5.485) 19.527 6.136 ( -14.243 -0.000 -0.396) 14.248 6.220 ( 11.142 0.000 -8.667) 14.116 6.241 ( -20.784 -0.000 -2.781) 20.969 6.915 ( -14.247 -0.000 15.534) 21.078 7.146 ( -14.402 -0.000 -8.109) 16.527 ======================= Grid point 166 (52/86) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 12.927 -0.175 5.429) 14.022 0.802 ( 11.096 -0.068 -7.203) 13.229 1.030 ( 14.828 -0.275 -0.335) 14.835 1.064 ( 8.759 -0.227 -3.701) 9.512 1.228 ( 7.525 0.087 10.476) 12.899 1.443 ( 4.719 0.232 -8.242) 9.500 1.569 ( 9.845 0.120 4.481) 10.817 1.576 ( 5.350 -0.233 2.396) 5.867 1.613 ( 6.389 0.043 6.004) 8.768 1.690 ( 4.145 0.227 -2.408) 4.799 1.782 ( 3.767 0.010 -1.685) 4.127 1.801 ( 1.431 -0.069 -5.562) 5.744 1.879 ( -0.500 0.222 -2.283) 2.348 1.884 ( 4.872 0.082 -4.123) 6.383 2.058 ( -0.600 0.322 0.447) 0.814 2.063 ( 1.259 0.187 0.153) 1.282 2.277 ( 0.796 0.132 6.153) 6.206 2.318 ( 7.375 -0.112 3.589) 8.202 2.355 ( 3.306 -0.213 1.644) 3.698 2.392 ( 0.916 -0.013 -4.786) 4.873 2.499 ( 6.536 -0.146 2.936) 7.167 2.533 ( 3.438 -0.138 2.127) 4.045 2.589 ( 4.465 -0.183 2.820) 5.284 2.614 ( 5.227 -0.110 -1.656) 5.484 2.673 ( 0.561 0.303 -2.329) 2.415 2.705 ( -1.863 -0.327 -4.112) 4.526 2.877 ( -2.660 0.194 -0.137) 2.670 2.898 ( -2.868 0.124 -2.736) 3.966 3.205 ( -2.587 0.072 7.633) 8.060 3.233 ( -8.102 0.121 3.860) 8.975 3.377 ( -8.654 0.156 -3.181) 9.222 3.411 ( -0.713 0.032 -5.714) 5.759 3.899 ( -9.165 -0.277 0.174) 9.171 3.906 ( -9.999 -0.474 -0.492) 10.022 4.273 ( 10.935 0.408 1.886) 11.104 4.323 ( 10.137 0.632 -2.874) 10.555 5.712 ( -23.790 -0.293 0.924) 23.810 5.730 ( -26.272 -0.309 -0.865) 26.288 6.361 ( 14.500 0.807 3.884) 15.033 6.449 ( 9.464 0.873 -4.622) 10.568 6.732 ( -5.070 1.059 10.975) 12.135 6.941 ( -6.942 0.735 -8.933) 11.337 ======================= Grid point 167 (53/86) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 12.135 0.608 3.962) 12.780 1.013 ( 10.404 0.442 -5.630) 11.838 1.244 ( 9.180 -0.387 2.744) 9.589 1.275 ( 8.454 -0.038 3.550) 9.170 1.403 ( 11.047 -0.197 -0.519) 11.060 1.518 ( 2.824 0.288 -7.957) 8.448 1.618 ( 1.959 0.381 5.865) 6.196 1.657 ( 3.434 -0.249 2.808) 4.443 1.754 ( 1.629 0.423 -4.840) 5.124 1.763 ( 2.011 -0.039 -5.198) 5.573 1.786 ( -0.173 -0.079 2.147) 2.155 1.826 ( 0.063 -0.115 -1.498) 1.504 1.930 ( 6.840 0.521 4.514) 8.212 2.033 ( 5.844 0.510 -5.052) 7.742 2.059 ( 1.712 0.374 1.292) 2.177 2.079 ( 1.938 0.175 -0.809) 2.107 2.294 ( 1.552 0.370 3.935) 4.246 2.382 ( 0.128 -0.010 -2.343) 2.347 2.399 ( 1.037 -0.625 5.239) 5.377 2.429 ( 1.869 -0.160 -0.889) 2.076 2.582 ( 0.828 -0.062 2.362) 2.504 2.608 ( 3.512 -0.430 3.052) 4.672 2.661 ( 1.072 -0.059 -0.134) 1.082 2.664 ( 0.884 -0.299 -0.414) 1.021 2.680 ( -0.375 -0.407 -1.996) 2.072 2.715 ( 3.410 -0.375 -2.413) 4.194 2.830 ( -1.948 0.127 0.228) 1.966 2.860 ( -0.814 0.075 -3.339) 3.438 3.098 ( -5.205 0.288 1.172) 5.343 3.113 ( -6.452 0.313 0.554) 6.483 3.259 ( -3.622 0.123 5.746) 6.793 3.390 ( -1.488 0.140 -6.154) 6.333 3.723 ( -8.092 -0.523 0.193) 8.111 3.729 ( -7.712 -0.572 -0.435) 7.745 4.460 ( 7.859 0.788 1.244) 7.995 4.495 ( 7.560 0.983 -2.135) 7.917 5.282 ( -18.535 -0.386 0.560) 18.548 5.293 ( -18.119 -0.254 -0.394) 18.126 6.566 ( 2.524 0.363 5.566) 6.122 6.593 ( 9.666 0.840 0.819) 9.737 6.691 ( 1.754 1.386 3.247) 3.942 6.842 ( -3.296 0.681 -8.550) 9.189 ======================= Grid point 168 (54/86) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 9.108 1.131 2.545) 9.524 1.189 ( 7.697 0.864 -3.929) 8.684 1.357 ( 0.758 0.155 4.225) 4.296 1.395 ( 4.561 -0.467 1.830) 4.936 1.549 ( 1.590 -0.029 -2.373) 2.856 1.601 ( 6.162 -0.616 -3.963) 7.353 1.671 ( 4.074 0.316 3.845) 5.611 1.713 ( 1.372 0.263 2.559) 2.916 1.757 ( 0.342 -0.076 -1.629) 1.666 1.771 ( 0.588 0.225 -1.884) 1.986 1.802 ( 0.537 -0.107 0.282) 0.616 1.820 ( 0.793 -0.107 -2.931) 3.039 1.998 ( -0.128 0.295 1.156) 1.200 2.030 ( -2.477 0.029 -4.235) 4.907 2.148 ( 6.530 0.534 3.349) 7.358 2.197 ( 7.142 0.810 -1.619) 7.368 2.332 ( 2.157 0.681 -0.955) 2.455 2.356 ( -2.183 0.754 -3.165) 3.918 2.413 ( 0.450 -0.565 6.109) 6.152 2.467 ( 2.574 -0.662 0.594) 2.724 2.534 ( -5.075 -0.391 3.333) 6.084 2.577 ( -5.457 -0.646 -0.017) 5.495 2.640 ( -2.743 -0.575 -0.363) 2.826 2.687 ( 0.060 -0.254 -3.769) 3.778 2.709 ( 2.624 -0.158 4.898) 5.559 2.784 ( 2.782 -0.513 -0.684) 2.911 2.808 ( -0.151 -0.164 1.042) 1.066 2.864 ( 0.841 0.007 -5.503) 5.567 2.996 ( -4.265 0.434 1.203) 4.453 3.032 ( -1.848 0.210 -1.698) 2.518 3.200 ( -2.498 0.070 8.417) 8.781 3.356 ( -1.598 0.140 -6.706) 6.895 3.614 ( -3.239 -0.319 0.539) 3.299 3.627 ( -3.183 -0.266 -0.624) 3.255 4.559 ( 2.833 0.655 1.282) 3.178 4.596 ( 3.305 0.751 -2.289) 4.090 5.037 ( -8.210 -0.116 0.132) 8.212 5.037 ( -7.136 -0.303 0.094) 7.143 6.572 ( -0.434 0.132 9.867) 9.878 6.730 ( 4.526 0.560 -2.086) 5.015 6.741 ( 2.697 0.735 0.490) 2.838 6.794 ( -1.378 0.504 -7.229) 7.376 ======================= Grid point 169 (55/86) ======================= q-point: ( 0.42 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( -1.506 -0.033 2.527) 2.942 1.269 ( -1.463 0.007 -2.811) 3.169 1.343 ( 0.418 0.009 2.586) 2.620 1.418 ( 0.638 -0.036 -5.087) 5.127 1.597 ( 0.517 0.051 3.634) 3.671 1.669 ( 1.774 -0.159 -0.413) 1.828 1.686 ( -1.475 0.277 3.999) 4.272 1.704 ( -0.576 -0.246 2.339) 2.422 1.770 ( 0.220 0.037 -0.106) 0.247 1.777 ( -0.186 0.021 -1.710) 1.721 1.816 ( 0.134 0.015 3.295) 3.298 1.874 ( -0.496 -0.079 -1.737) 1.808 1.970 ( 0.459 0.059 -3.644) 3.674 1.994 ( 0.009 0.005 -7.900) 7.900 2.236 ( 0.525 0.023 0.660) 0.843 2.265 ( -1.220 0.316 -1.894) 2.275 2.306 ( -2.128 -0.209 1.586) 2.662 2.362 ( -1.533 -0.179 -3.303) 3.646 2.428 ( 0.276 -0.048 6.223) 6.229 2.457 ( 1.578 0.130 5.002) 5.247 2.487 ( 0.669 0.044 -1.809) 1.929 2.565 ( 4.658 -0.283 -0.780) 4.731 2.573 ( -3.204 0.300 2.210) 3.904 2.685 ( 0.251 0.006 -5.296) 5.302 2.739 ( 0.100 -0.078 5.991) 5.992 2.815 ( 0.342 0.052 0.943) 1.004 2.824 ( 0.722 -0.097 -0.057) 0.731 2.872 ( -0.092 0.064 -7.025) 7.025 2.950 ( -0.418 0.002 3.412) 3.438 3.013 ( -0.197 -0.004 -2.646) 2.653 3.172 ( -0.079 -0.001 8.855) 8.855 3.338 ( -0.145 -0.007 -7.159) 7.160 3.589 ( 0.226 0.004 0.499) 0.548 3.599 ( 0.174 0.012 -0.474) 0.505 4.575 ( -0.554 -0.003 1.491) 1.590 4.618 ( -0.625 -0.010 -2.652) 2.725 4.962 ( 0.072 0.001 0.970) 0.973 4.978 ( 0.249 0.001 -0.604) 0.654 6.565 ( -0.106 0.004 9.881) 9.881 6.757 ( -0.433 0.119 -1.450) 1.518 6.769 ( -0.146 -0.142 -6.342) 6.345 6.780 ( -0.754 0.032 -1.063) 1.304 ======================= Grid point 170 (56/86) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -9.633 -1.603 2.801) 10.159 1.162 ( -8.013 -1.275 -4.435) 9.247 1.354 ( -1.126 -0.086 4.797) 4.928 1.409 ( -4.164 0.631 1.002) 4.329 1.551 ( -2.311 0.126 -1.464) 2.739 1.619 ( -6.081 0.834 -3.589) 7.110 1.662 ( -4.517 -0.447 3.304) 5.614 1.704 ( -0.693 -0.520 2.545) 2.689 1.758 ( -1.139 0.072 -2.415) 2.672 1.768 ( 0.195 0.005 -1.299) 1.314 1.803 ( -0.773 -0.064 -0.024) 0.776 1.822 ( -0.560 0.082 -2.843) 2.899 1.990 ( -1.009 -0.297 1.878) 2.153 2.029 ( 2.187 -0.090 -4.157) 4.698 2.134 ( -7.062 -0.532 2.661) 7.566 2.174 ( -7.335 -0.993 -1.371) 7.528 2.313 ( -2.148 -0.830 -1.477) 2.736 2.333 ( 2.778 -1.017 -3.273) 4.412 2.428 ( 0.250 0.576 6.229) 6.261 2.485 ( -2.131 0.709 0.387) 2.279 2.546 ( 4.486 0.545 4.285) 6.227 2.595 ( 5.155 0.761 0.708) 5.259 2.657 ( 3.858 0.776 -1.625) 4.258 2.695 ( 0.147 0.367 -3.409) 3.432 2.713 ( -2.617 0.069 5.091) 5.725 2.800 ( -2.764 0.702 -0.692) 2.935 2.815 ( 0.028 0.383 0.911) 0.988 2.864 ( -0.718 0.021 -5.474) 5.521 2.984 ( 3.838 -0.567 1.321) 4.098 3.025 ( 1.543 -0.338 -1.962) 2.519 3.198 ( 2.382 -0.131 8.231) 8.570 3.351 ( 1.405 -0.237 -6.698) 6.848 3.624 ( 3.891 0.471 0.469) 3.947 3.635 ( 3.811 0.404 -0.545) 3.871 4.539 ( -3.766 -0.926 1.192) 4.058 4.574 ( -4.439 -1.063 -2.090) 5.020 5.040 ( 8.462 0.160 0.382) 8.472 5.046 ( 7.566 0.417 -0.176) 7.579 6.568 ( 0.282 -0.157 9.681) 9.687 6.713 ( -5.222 -0.742 -1.032) 5.374 6.720 ( -4.569 -0.979 0.214) 4.678 6.779 ( 0.874 -0.686 -7.876) 7.954 ======================= Grid point 171 (57/86) ======================= q-point: (-0.42 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( -10.908 -1.210 4.099) 11.716 0.995 ( -9.554 -0.974 -6.072) 11.362 1.259 ( -9.168 0.798 3.114) 9.715 1.276 ( -7.453 0.090 4.850) 8.892 1.412 ( -11.875 0.529 -2.068) 12.065 1.507 ( -3.258 -0.496 -7.301) 8.010 1.604 ( -2.156 -0.759 5.971) 6.393 1.665 ( -2.817 0.373 2.741) 3.948 1.740 ( -2.187 -0.669 -5.479) 5.937 1.763 ( -2.307 -0.040 -4.476) 5.036 1.790 ( 0.415 0.226 1.788) 1.849 1.829 ( -0.093 0.118 -1.556) 1.563 1.913 ( -6.293 -0.783 4.089) 7.545 2.014 ( -6.460 -0.970 -4.800) 8.106 2.044 ( -2.088 -0.851 1.672) 2.807 2.071 ( -1.460 -0.487 -1.276) 1.999 2.280 ( -1.233 -0.706 4.016) 4.260 2.379 ( 0.864 -0.282 -4.420) 4.513 2.421 ( -0.909 1.103 4.985) 5.186 2.437 ( -2.853 0.511 1.143) 3.116 2.585 ( -0.788 0.241 3.444) 3.541 2.623 ( -4.022 0.641 3.944) 5.670 2.666 ( -0.777 0.309 -0.394) 0.925 2.673 ( -1.026 0.416 -0.481) 1.207 2.696 ( -0.736 0.876 -2.646) 2.883 2.727 ( -2.858 0.548 -3.025) 4.197 2.826 ( 1.343 -0.138 0.331) 1.390 2.858 ( 0.467 -0.113 -3.195) 3.231 3.087 ( 5.376 -0.558 0.954) 5.488 3.100 ( 6.373 -0.706 0.181) 6.414 3.254 ( 3.394 -0.272 5.954) 6.858 3.385 ( 1.529 -0.306 -6.105) 6.301 3.744 ( 8.642 1.155 0.222) 8.722 3.751 ( 8.594 1.170 -0.503) 8.687 4.429 ( -8.335 -1.652 0.966) 8.552 4.457 ( -8.377 -2.061 -1.687) 8.790 5.297 ( 18.870 0.778 0.316) 18.888 5.302 ( 18.599 0.512 -0.167) 18.607 6.549 ( -6.694 -1.132 3.220) 7.514 6.562 ( -8.578 -1.454 1.450) 8.821 6.643 ( -2.398 -2.332 5.106) 6.104 6.817 ( 2.459 -1.330 -8.769) 9.204 ======================= Grid point 172 (58/86) ======================= q-point: (-0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( -10.659 0.931 5.167) 11.882 0.807 ( -9.798 0.425 -6.804) 11.936 1.047 ( -14.089 1.035 0.026) 14.127 1.078 ( -8.872 0.919 -3.418) 9.552 1.223 ( -7.796 -0.360 9.631) 12.396 1.429 ( -4.906 -0.872 -7.942) 9.376 1.561 ( -8.000 -0.539 4.525) 9.207 1.588 ( -5.212 0.702 1.981) 5.620 1.611 ( -7.664 -0.100 6.055) 9.768 1.677 ( -3.780 -0.736 -2.362) 4.517 1.781 ( -4.215 -0.026 -1.703) 4.546 1.805 ( -1.430 0.279 -5.907) 6.084 1.869 ( -2.328 -0.589 -2.932) 3.790 1.878 ( -1.482 -0.422 -3.150) 3.506 2.039 ( 0.181 -1.193 0.889) 1.499 2.050 ( -1.695 -0.902 -0.119) 1.923 2.270 ( -0.726 -0.364 6.054) 6.108 2.323 ( -7.851 0.313 3.595) 8.640 2.367 ( -3.011 0.724 0.287) 3.110 2.393 ( -0.964 0.089 -4.211) 4.321 2.507 ( -6.314 0.429 3.760) 7.361 2.540 ( -3.696 0.391 2.510) 4.485 2.599 ( -4.203 0.573 2.877) 5.126 2.620 ( -5.273 0.350 -1.877) 5.607 2.661 ( -0.952 -0.576 -1.781) 2.100 2.718 ( 0.944 0.574 -4.698) 4.826 2.865 ( 2.366 -0.700 -0.080) 2.469 2.891 ( 2.666 -0.470 -2.906) 3.972 3.201 ( 2.978 -0.278 7.182) 7.780 3.225 ( 8.142 -0.484 3.536) 8.890 3.368 ( 8.416 -0.583 -2.604) 8.829 3.409 ( 0.954 -0.102 -5.637) 5.718 3.918 ( 8.547 1.250 0.465) 8.650 3.932 ( 9.499 1.575 -0.870) 9.668 4.249 ( -9.997 -1.525 1.348) 10.202 4.285 ( -9.800 -2.424 -2.092) 10.310 5.730 ( 24.367 1.151 0.978) 24.413 5.749 ( 26.642 1.194 -0.895) 26.684 6.313 ( -15.379 -3.015 3.412) 16.038 6.392 ( -12.187 -3.773 -4.402) 13.495 6.679 ( 3.720 -2.698 11.599) 12.476 6.898 ( 5.211 -2.559 -9.339) 10.996 ======================= Grid point 173 (59/86) ======================= q-point: (-0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( -9.465 3.896 5.581) 11.658 0.618 ( -8.618 1.951 -7.986) 11.910 0.758 ( -14.132 1.514 3.945) 14.750 0.920 ( -7.094 0.912 -10.670) 12.845 1.083 ( -8.034 -0.398 13.247) 15.498 1.243 ( -17.450 0.622 11.618) 20.973 1.320 ( -7.850 -0.327 -5.095) 9.364 1.444 ( -7.410 -0.092 -8.688) 11.419 1.606 ( 1.636 -0.243 1.622) 2.316 1.617 ( -5.328 -0.241 1.998) 5.695 1.630 ( -5.232 -0.140 -2.367) 5.744 1.751 ( -4.457 0.136 -8.933) 9.984 1.874 ( 1.900 -0.481 1.141) 2.268 1.908 ( 1.997 -0.420 -2.080) 2.914 2.013 ( -2.144 -1.006 4.394) 4.992 2.058 ( 0.582 -1.282 -0.424) 1.470 2.146 ( -8.692 -0.077 3.714) 9.453 2.203 ( -6.783 -0.181 -0.515) 6.805 2.330 ( 0.347 0.572 0.671) 0.947 2.357 ( -8.214 0.293 4.443) 9.343 2.380 ( -0.789 0.041 -2.702) 2.816 2.444 ( -7.610 0.284 -3.339) 8.315 2.512 ( -3.292 0.135 2.126) 3.921 2.525 ( -2.858 0.580 3.091) 4.249 2.667 ( 0.916 -1.015 1.418) 1.970 2.748 ( 2.083 -0.258 -4.689) 5.138 2.921 ( 2.706 -0.813 0.635) 2.897 2.959 ( 3.805 -0.511 -3.519) 5.208 3.242 ( 1.694 0.126 8.839) 9.001 3.382 ( 6.139 -0.355 0.728) 6.193 3.433 ( 2.463 0.151 -0.578) 2.535 3.555 ( 9.312 -0.705 -6.857) 11.586 3.908 ( -10.487 -2.259 3.321) 11.229 3.975 ( -8.485 -3.998 -3.239) 9.923 4.201 ( 6.350 2.507 0.386) 6.838 4.219 ( 5.838 2.593 -1.439) 6.548 5.953 ( -18.464 -3.758 4.184) 19.302 6.070 ( -11.825 -6.194 -7.083) 15.112 6.200 ( 15.774 1.868 4.933) 16.632 6.307 ( 18.488 2.213 -5.911) 19.535 6.835 ( 11.104 -5.374 14.674) 19.171 7.074 ( 11.284 -5.389 -8.994) 15.403 ======================= Grid point 174 (60/86) ======================= q-point: (-0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.284 ( -6.364 6.737 5.491) 10.772 0.462 ( -5.730 3.005 -12.016) 13.648 0.499 ( -11.003 1.732 12.170) 16.497 0.771 ( -8.084 1.014 -13.811) 16.035 0.801 ( -16.812 1.315 18.213) 24.820 1.056 ( -3.460 -0.173 16.148) 16.516 1.155 ( -5.978 0.611 -12.046) 13.462 1.362 ( -2.189 -1.124 -14.562) 14.768 1.446 ( -8.466 -0.021 6.079) 10.422 1.608 ( 0.047 -0.012 3.909) 3.909 1.637 ( -5.242 0.119 -10.075) 11.358 1.675 ( 3.472 -0.184 -1.845) 3.936 1.922 ( 2.309 -0.666 2.708) 3.620 1.941 ( 0.119 -0.331 2.079) 2.108 1.992 ( -0.323 -0.640 7.151) 7.187 2.005 ( -3.263 -0.335 1.667) 3.680 2.073 ( -5.567 -0.064 -3.125) 6.385 2.097 ( 1.181 -1.068 -3.088) 3.474 2.183 ( -7.736 0.174 3.726) 8.588 2.263 ( -8.542 -0.031 -3.787) 9.343 2.367 ( 1.898 -0.190 -0.035) 1.908 2.373 ( -0.734 -0.340 -0.045) 0.810 2.477 ( -1.384 -0.011 2.173) 2.576 2.489 ( 0.199 0.087 0.808) 0.836 2.700 ( 1.674 -0.982 4.367) 4.779 2.793 ( 2.013 -0.729 -4.075) 4.603 2.974 ( 2.250 -0.622 1.930) 3.029 3.036 ( 3.633 -0.412 -4.242) 5.600 3.272 ( 1.677 0.346 7.614) 7.804 3.423 ( 0.489 0.276 -6.857) 6.880 3.500 ( -0.950 0.070 4.606) 4.704 3.563 ( -11.047 -0.241 -1.948) 11.220 3.829 ( -5.078 -8.647 1.422) 10.128 3.866 ( 8.421 -3.868 -1.764) 9.433 4.317 ( 5.763 3.280 0.154) 6.633 4.335 ( 6.100 4.432 -1.736) 7.737 5.551 ( -22.124 -2.456 3.768) 22.577 5.689 ( -27.875 -8.377 -11.514) 31.301 6.439 ( 8.130 2.520 8.039) 11.708 6.602 ( 10.665 4.430 -7.871) 13.976 7.181 ( 18.090 -10.806 16.874) 26.996 7.391 ( 14.819 -8.965 -6.041) 18.343 ======================= Grid point 175 (61/86) ======================= q-point: (-0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.173 ( -0.000 7.628 6.544) 10.050 0.350 ( -0.000 1.820 16.616) 16.715 0.384 ( -0.000 2.585 -13.986) 14.223 0.599 ( -0.000 1.615 28.407) 28.453 0.665 ( -0.000 0.955 -15.197) 15.227 1.028 ( 0.000 -0.364 17.051) 17.055 1.107 ( -0.000 0.478 -22.162) 22.168 1.347 ( -0.000 0.065 12.062) 12.062 1.348 ( 0.000 -0.930 -15.124) 15.152 1.572 ( -0.000 0.066 -10.543) 10.543 1.612 ( -0.000 0.279 5.933) 5.940 1.729 ( 0.000 -0.409 -4.429) 4.448 1.921 ( -0.000 0.005 5.746) 5.746 1.955 ( 0.000 -0.673 3.872) 3.930 1.997 ( 0.000 -0.734 4.274) 4.337 2.002 ( 0.000 -0.343 2.388) 2.412 2.011 ( 0.000 -0.006 -3.444) 3.444 2.094 ( 0.000 -0.127 2.258) 2.261 2.140 ( 0.000 -0.869 -4.891) 4.968 2.145 ( 0.000 -0.096 -2.668) 2.669 2.366 ( 0.000 -0.518 1.550) 1.634 2.392 ( 0.000 -0.463 -0.902) 1.014 2.463 ( 0.000 -0.081 3.017) 3.018 2.516 ( 0.000 -1.384 -1.491) 2.034 2.727 ( 0.000 -0.693 5.141) 5.187 2.821 ( 0.000 -0.706 -3.733) 3.799 3.008 ( 0.000 -0.605 3.133) 3.191 3.085 ( 0.000 -0.417 -4.356) 4.376 3.302 ( -0.000 0.267 6.446) 6.452 3.394 ( -0.000 0.300 0.204) 0.363 3.398 ( -0.000 0.302 -0.206) 0.366 3.432 ( -0.000 0.324 -6.077) 6.086 3.913 ( 0.000 -14.793 10.962) 18.412 4.025 ( 0.000 -4.910 -2.820) 5.662 4.361 ( -0.000 3.000 -0.252) 3.010 4.379 ( -0.000 5.434 -2.808) 6.117 5.282 ( 0.000 -0.010 -0.003) 0.011 5.282 ( -0.000 0.003 0.003) 0.004 6.505 ( -0.000 1.436 8.570) 8.689 6.677 ( -0.000 4.186 -8.235) 9.237 7.518 ( 0.000 -19.306 10.452) 21.954 7.617 ( 0.000 -8.634 -2.309) 8.937 ======================= Grid point 178 (62/86) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 12.306 0.000 3.941) 12.922 1.016 ( 10.519 0.000 -5.544) 11.890 1.242 ( 9.169 0.000 2.712) 9.561 1.274 ( 8.652 0.000 3.268) 9.249 1.402 ( 10.898 0.000 -0.243) 10.900 1.519 ( 2.763 0.000 -8.062) 8.523 1.621 ( 1.921 0.000 5.864) 6.170 1.655 ( 3.531 0.000 2.820) 4.519 1.757 ( 1.748 0.000 -4.538) 4.863 1.762 ( 1.695 0.000 -5.530) 5.784 1.786 ( -0.052 -0.000 2.204) 2.205 1.825 ( 0.047 0.000 -1.465) 1.466 1.933 ( 6.926 0.000 4.553) 8.288 2.036 ( 5.694 0.000 -5.071) 7.624 2.062 ( 1.645 0.000 1.225) 2.051 2.080 ( 2.096 0.000 -0.750) 2.226 2.296 ( 1.599 0.000 3.930) 4.243 2.382 ( 0.291 0.000 -1.900) 1.922 2.395 ( 1.056 0.000 5.273) 5.378 2.428 ( 1.677 0.000 -1.332) 2.142 2.581 ( 0.834 0.000 2.183) 2.337 2.606 ( 3.453 0.000 2.981) 4.562 2.661 ( -0.447 -0.000 -0.100) 0.458 2.662 ( 2.497 0.000 -0.477) 2.542 2.678 ( -0.648 -0.000 -1.882) 1.990 2.712 ( 3.527 0.000 -2.303) 4.212 2.831 ( -2.034 -0.000 0.216) 2.046 2.861 ( -0.865 -0.000 -3.352) 3.462 3.100 ( -5.168 -0.000 1.196) 5.304 3.114 ( -6.471 -0.000 0.621) 6.500 3.259 ( -3.661 -0.000 5.710) 6.783 3.391 ( -1.487 -0.000 -6.162) 6.339 3.720 ( -8.031 -0.000 0.181) 8.033 3.726 ( -7.557 -0.000 -0.418) 7.568 4.464 ( 7.789 0.000 1.286) 7.894 4.501 ( 7.441 0.000 -2.202) 7.760 5.280 ( -18.483 -0.000 0.597) 18.493 5.291 ( -18.046 -0.000 -0.429) 18.051 6.568 ( 2.198 0.000 5.812) 6.214 6.598 ( 9.602 0.000 0.767) 9.632 6.699 ( 1.536 0.000 3.002) 3.373 6.846 ( -3.432 -0.000 -8.490) 9.158 ======================= Grid point 179 (63/86) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 8.983 0.410 2.481) 9.328 1.195 ( 7.650 0.308 -3.761) 8.530 1.359 ( 0.625 0.068 4.018) 4.067 1.391 ( 4.649 -0.172 2.024) 5.074 1.549 ( 1.360 -0.005 -2.607) 2.941 1.596 ( 6.206 -0.229 -3.953) 7.362 1.674 ( 3.966 0.115 3.928) 5.583 1.715 ( 1.612 0.088 2.524) 2.996 1.756 ( 0.010 -0.040 -1.338) 1.338 1.773 ( 0.845 0.123 -2.215) 2.374 1.801 ( 0.464 -0.064 0.490) 0.678 1.819 ( 0.849 -0.044 -2.931) 3.052 2.001 ( -0.457 0.117 0.910) 1.025 2.030 ( -2.539 0.003 -4.246) 4.947 2.152 ( 6.440 0.215 3.527) 7.346 2.203 ( 7.107 0.308 -1.660) 7.305 2.338 ( 2.213 0.263 -0.828) 2.378 2.362 ( -2.090 0.276 -3.118) 3.764 2.409 ( 0.686 -0.230 6.073) 6.116 2.462 ( 2.703 -0.262 0.638) 2.789 2.531 ( -5.282 -0.141 3.061) 6.107 2.572 ( -5.532 -0.244 -0.202) 5.541 2.636 ( -2.450 -0.212 -0.038) 2.460 2.685 ( 0.109 -0.093 -3.915) 3.917 2.708 ( 2.645 -0.068 4.916) 5.583 2.780 ( 2.787 -0.187 -0.683) 2.875 2.807 ( -0.196 -0.048 1.079) 1.097 2.864 ( 0.869 0.005 -5.495) 5.563 3.000 ( -4.400 0.162 1.147) 4.549 3.034 ( -1.907 0.072 -1.615) 2.499 3.201 ( -2.523 0.023 8.466) 8.834 3.357 ( -1.644 0.048 -6.707) 6.905 3.612 ( -3.073 -0.115 0.558) 3.125 3.624 ( -3.020 -0.094 -0.646) 3.090 4.565 ( 2.591 0.237 1.306) 2.911 4.602 ( 3.009 0.272 -2.341) 3.822 5.034 ( -7.021 -0.111 0.166) 7.024 5.036 ( -8.142 -0.042 0.065) 8.143 6.573 ( -0.482 0.050 9.921) 9.933 6.734 ( 4.349 0.205 -2.373) 4.958 6.747 ( 2.171 0.273 0.536) 2.253 6.798 ( -1.513 0.184 -7.027) 7.190 ======================= Grid point 180 (64/86) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( -2.608 -0.033 2.551) 3.648 1.269 ( -2.535 0.006 -2.835) 3.804 1.343 ( 0.721 0.010 2.566) 2.666 1.418 ( 1.109 -0.036 -5.046) 5.167 1.598 ( 0.916 0.052 3.595) 3.711 1.667 ( 2.397 -0.135 0.208) 2.410 1.690 ( -1.779 0.413 3.462) 3.915 1.701 ( -1.104 -0.405 2.196) 2.491 1.770 ( 0.370 0.036 -0.044) 0.374 1.777 ( -0.327 0.022 -1.666) 1.698 1.816 ( 0.236 0.015 3.252) 3.261 1.873 ( -0.849 -0.077 -1.700) 1.902 1.971 ( 0.783 0.058 -3.699) 3.781 1.994 ( 0.021 0.005 -7.902) 7.902 2.237 ( 0.751 0.041 0.944) 1.207 2.269 ( -1.801 0.328 -2.145) 2.820 2.303 ( -3.819 -0.229 1.589) 4.143 2.359 ( -2.593 -0.184 -3.295) 4.197 2.427 ( 0.472 -0.053 6.023) 6.042 2.458 ( 2.697 0.134 5.193) 5.853 2.488 ( 1.116 0.040 -1.862) 2.171 2.562 ( 5.331 -0.173 0.261) 5.340 2.576 ( -2.813 0.192 1.238) 3.079 2.685 ( 0.442 0.005 -5.387) 5.405 2.738 ( 0.166 -0.077 6.041) 6.044 2.815 ( 0.588 0.052 0.953) 1.121 2.823 ( 1.227 -0.096 -0.152) 1.240 2.873 ( -0.136 0.062 -6.905) 6.907 2.950 ( -0.723 0.003 3.403) 3.479 3.013 ( -0.341 -0.004 -2.643) 2.665 3.172 ( -0.136 -0.001 8.850) 8.851 3.337 ( -0.251 -0.007 -7.157) 7.161 3.589 ( 0.392 0.004 0.505) 0.639 3.600 ( 0.301 0.012 -0.479) 0.566 4.575 ( -0.960 -0.003 1.487) 1.770 4.618 ( -1.082 -0.010 -2.648) 2.861 4.962 ( 0.124 0.001 0.970) 0.978 4.978 ( 0.432 0.001 -0.604) 0.743 6.565 ( -0.184 0.004 9.881) 9.882 6.759 ( -0.810 0.174 -0.578) 1.010 6.767 ( -0.244 -0.193 -7.035) 7.041 6.781 ( -1.256 0.027 -1.243) 1.767 ======================= Grid point 181 (65/86) ======================= q-point: (-0.58 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -9.904 -1.195 2.928) 10.397 1.148 ( -8.229 -0.961 -4.623) 9.487 1.354 ( -1.240 -0.029 4.981) 5.133 1.416 ( -3.932 0.462 0.554) 3.998 1.553 ( -2.611 0.127 -1.019) 2.806 1.628 ( -6.021 0.616 -2.918) 6.719 1.657 ( -4.848 -0.323 2.608) 5.515 1.698 ( -0.439 -0.457 2.526) 2.604 1.759 ( -0.720 0.164 -2.424) 2.534 1.768 ( -0.066 -0.033 -1.509) 1.510 1.802 ( -0.872 -0.101 -0.002) 0.878 1.823 ( -0.446 0.039 -2.749) 2.786 1.988 ( -1.500 -0.181 2.111) 2.596 2.028 ( 2.038 -0.071 -4.105) 4.583 2.129 ( -7.430 -0.345 2.331) 7.795 2.164 ( -7.448 -0.705 -1.224) 7.581 2.304 ( -2.275 -0.600 -1.708) 2.908 2.323 ( 3.213 -0.728 -3.319) 4.676 2.434 ( 0.515 0.382 6.280) 6.312 2.492 ( -1.962 0.478 0.297) 2.041 2.552 ( 4.287 0.397 4.687) 6.364 2.603 ( 5.019 0.512 1.026) 5.149 2.665 ( 4.366 0.565 -2.221) 4.931 2.699 ( 0.273 0.299 -3.509) 3.532 2.713 ( -2.650 -0.010 5.490) 6.097 2.807 ( -2.759 0.514 -0.701) 2.893 2.819 ( -0.001 0.328 0.859) 0.919 2.865 ( -0.657 0.022 -5.424) 5.464 2.978 ( 3.672 -0.408 1.326) 3.925 3.022 ( 1.365 -0.263 -2.065) 2.489 3.197 ( 2.313 -0.109 8.142) 8.465 3.349 ( 1.305 -0.190 -6.691) 6.820 3.629 ( 4.210 0.358 0.438) 4.248 3.639 ( 4.114 0.310 -0.511) 4.157 4.530 ( -4.219 -0.690 1.150) 4.427 4.563 ( -4.978 -0.790 -1.996) 5.421 5.042 ( 8.578 0.118 0.499) 8.593 5.050 ( 7.767 0.306 -0.302) 7.779 6.567 ( 0.231 -0.105 9.607) 9.610 6.706 ( -5.553 -0.508 -0.538) 5.602 6.710 ( -5.415 -0.738 0.018) 5.465 6.772 ( 0.647 -0.501 -8.127) 8.168 ======================= Grid point 182 (66/86) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -10.089 -1.041 4.170) 10.966 0.984 ( -8.980 -0.883 -6.239) 10.970 1.268 ( -8.835 0.667 3.877) 9.671 1.277 ( -7.343 0.143 4.760) 8.752 1.418 ( -12.250 0.503 -2.770) 12.570 1.502 ( -3.547 -0.384 -6.936) 7.800 1.596 ( -2.252 -0.674 6.070) 6.509 1.669 ( -2.403 0.244 2.741) 3.653 1.733 ( -2.687 -0.452 -5.888) 6.487 1.762 ( -2.297 -0.108 -4.127) 4.725 1.793 ( 0.405 0.201 1.675) 1.735 1.830 ( -0.060 0.061 -1.511) 1.513 1.905 ( -5.970 -0.579 3.694) 7.044 2.003 ( -6.709 -0.825 -4.614) 8.184 2.035 ( -2.259 -0.780 1.879) 3.040 2.065 ( -1.436 -0.472 -1.577) 2.185 2.272 ( -1.036 -0.599 4.094) 4.265 2.375 ( 1.287 -0.304 -5.067) 5.237 2.433 ( -0.781 0.900 4.783) 4.929 2.443 ( -3.203 0.464 1.766) 3.687 2.588 ( -0.795 0.244 4.092) 4.175 2.629 ( -4.326 0.427 4.655) 6.369 2.670 ( -0.282 0.337 -0.801) 0.914 2.677 ( -1.538 0.324 -0.514) 1.653 2.706 ( -1.118 0.957 -3.064) 3.399 2.732 ( -2.742 0.227 -3.278) 4.279 2.825 ( 0.947 -0.060 0.412) 1.035 2.857 ( 0.247 -0.092 -3.060) 3.071 3.081 ( 5.381 -0.443 0.754) 5.452 3.092 ( 6.397 -0.685 0.027) 6.434 3.251 ( 3.283 -0.250 6.058) 6.895 3.381 ( 1.574 -0.278 -6.080) 6.287 3.757 ( 9.038 1.060 0.205) 9.103 3.764 ( 9.060 1.031 -0.514) 9.133 4.410 ( -8.630 -1.473 0.802) 8.792 4.434 ( -8.893 -1.835 -1.418) 9.190 5.305 ( 19.060 0.677 0.177) 19.072 5.308 ( 18.881 0.446 -0.034) 18.886 6.534 ( -10.333 -1.293 1.728) 10.556 6.548 ( -7.339 -1.102 1.562) 7.584 6.619 ( -2.005 -1.746 6.451) 6.978 6.802 ( 2.012 -1.130 -8.784) 9.082 ======================= Grid point 183 (67/86) ======================= q-point: (-0.42 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( -8.814 1.188 4.918) 10.163 0.813 ( -8.692 0.565 -6.450) 10.839 1.059 ( -13.552 1.062 0.358) 13.598 1.090 ( -8.875 0.987 -3.291) 9.517 1.218 ( -8.089 -0.432 9.023) 12.126 1.419 ( -5.087 -0.890 -7.719) 9.287 1.555 ( -7.039 -0.617 4.535) 8.396 1.596 ( -5.411 0.614 1.715) 5.709 1.609 ( -8.003 -0.125 5.950) 9.973 1.669 ( -3.472 -0.643 -2.286) 4.206 1.781 ( -4.580 -0.021 -1.719) 4.892 1.809 ( -1.426 0.295 -6.126) 6.297 1.862 ( -3.110 -0.562 -3.013) 4.366 1.873 ( -0.284 -0.410 -2.815) 2.859 2.025 ( -0.030 -1.216 1.126) 1.658 2.039 ( -2.042 -0.987 -0.246) 2.281 2.266 ( -0.576 -0.317 6.047) 6.083 2.327 ( -8.180 0.282 3.476) 8.893 2.375 ( -2.441 0.698 -1.005) 2.730 2.395 ( -1.452 0.127 -3.305) 3.612 2.511 ( -6.305 0.347 4.302) 7.641 2.544 ( -3.839 0.303 2.851) 4.791 2.605 ( -4.111 0.534 2.797) 5.001 2.624 ( -5.286 0.275 -1.969) 5.648 2.655 ( -1.500 -0.440 -1.655) 2.276 2.724 ( 0.495 0.366 -4.852) 4.891 2.857 ( 2.112 -0.689 -0.051) 2.222 2.885 ( 2.507 -0.481 -3.038) 3.968 3.197 ( 3.292 -0.290 6.833) 7.590 3.220 ( 8.169 -0.506 3.314) 8.830 3.361 ( 8.240 -0.583 -2.162) 8.539 3.408 ( 1.140 -0.092 -5.595) 5.710 3.933 ( 7.781 1.287 0.588) 7.908 3.951 ( 9.045 1.575 -1.091) 9.246 4.231 ( -9.064 -1.510 0.924) 9.236 4.256 ( -9.348 -2.493 -1.465) 9.785 5.743 ( 24.907 1.209 1.015) 24.957 5.763 ( 27.047 1.236 -0.900) 27.090 6.277 ( -16.118 -3.028 3.020) 16.675 6.346 ( -14.075 -3.951 -3.741) 15.090 6.651 ( 3.024 -2.081 11.290) 11.872 6.869 ( 4.118 -2.417 -9.389) 10.533 ======================= Grid point 184 (68/86) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( -7.143 4.786 4.677) 9.788 0.644 ( -7.486 2.528 -6.253) 10.076 0.777 ( -13.742 1.807 3.339) 14.256 0.932 ( -6.952 1.107 -10.220) 12.409 1.078 ( -7.752 -0.466 12.662) 14.854 1.250 ( -17.101 0.517 11.226) 20.463 1.314 ( -7.001 -0.617 -6.080) 9.293 1.443 ( -8.504 -0.085 -7.734) 11.495 1.604 ( 1.733 -0.182 1.565) 2.342 1.614 ( -4.719 -0.225 2.273) 5.242 1.628 ( -5.505 -0.147 -2.312) 5.973 1.752 ( -4.559 0.167 -8.973) 10.066 1.868 ( 1.770 -0.533 1.181) 2.194 1.903 ( 1.886 -0.467 -2.146) 2.895 2.000 ( -2.085 -1.180 4.038) 4.695 2.041 ( 0.603 -1.553 -0.397) 1.713 2.146 ( -8.940 -0.011 3.904) 9.756 2.200 ( -6.676 -0.202 -0.341) 6.688 2.337 ( 0.294 0.580 0.257) 0.699 2.359 ( -8.605 0.144 4.672) 9.793 2.380 ( -0.919 0.025 -2.461) 2.627 2.447 ( -7.698 0.209 -3.283) 8.372 2.513 ( -3.423 0.075 2.001) 3.966 2.532 ( -3.116 0.481 2.660) 4.125 2.654 ( 0.721 -1.157 1.982) 2.406 2.744 ( 1.582 -0.380 -4.825) 5.092 2.910 ( 2.681 -0.958 0.764) 2.948 2.952 ( 3.812 -0.606 -3.726) 5.365 3.243 ( 1.901 0.141 8.768) 8.973 3.377 ( 6.425 -0.438 1.113) 6.535 3.435 ( 2.384 0.193 -1.167) 2.662 3.546 ( 9.285 -0.810 -6.490) 11.357 3.881 ( -11.663 -2.285 2.483) 12.141 3.930 ( -11.319 -3.682 -2.311) 12.125 4.231 ( 7.694 2.580 0.364) 8.124 4.248 ( 8.121 2.397 -1.335) 8.572 5.911 ( -19.393 -3.531 3.323) 19.990 5.999 ( -17.611 -5.802 -5.189) 19.255 6.223 ( 18.737 1.959 5.141) 19.528 6.327 ( 22.411 1.389 -5.120) 23.030 6.775 ( 8.885 -4.791 13.173) 16.596 7.009 ( 8.611 -5.611 -9.403) 13.930 ======================= Grid point 185 (69/86) ======================= q-point: (-0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( -4.416 8.152 3.608) 9.949 0.504 ( -4.738 4.098 -7.885) 10.070 0.524 ( -10.594 2.530 9.768) 14.631 0.786 ( -7.858 1.420 -13.306) 15.518 0.817 ( -15.779 1.457 17.369) 23.511 1.054 ( -3.697 -0.028 15.165) 15.610 1.162 ( -5.855 0.620 -11.879) 13.258 1.346 ( -2.512 -1.547 -13.984) 14.292 1.446 ( -8.371 0.001 6.331) 10.496 1.608 ( 0.201 -0.014 3.852) 3.857 1.639 ( -5.386 0.147 -10.154) 11.495 1.674 ( 3.637 -0.092 -1.842) 4.078 1.913 ( 2.095 -0.854 2.657) 3.489 1.936 ( 0.422 -0.464 1.491) 1.617 1.983 ( -0.248 -0.941 6.634) 6.705 2.000 ( -3.688 -0.425 2.245) 4.338 2.072 ( -5.191 -0.154 -3.152) 6.075 2.082 ( 0.836 -1.454 -2.845) 3.303 2.184 ( -7.997 -0.025 3.702) 8.813 2.263 ( -8.831 -0.060 -3.732) 9.588 2.364 ( 1.306 -0.240 -0.152) 1.337 2.369 ( -1.040 -0.507 0.108) 1.162 2.477 ( -1.388 -0.003 1.808) 2.279 2.489 ( -0.450 -0.090 0.581) 0.740 2.687 ( 1.569 -1.378 4.685) 5.130 2.783 ( 1.745 -1.015 -4.130) 4.597 2.965 ( 2.289 -0.851 2.055) 3.192 3.030 ( 3.576 -0.578 -4.417) 5.712 3.277 ( 1.792 0.424 7.678) 7.896 3.427 ( 0.648 0.349 -6.730) 6.770 3.501 ( -0.713 0.096 4.613) 4.668 3.560 ( -10.854 -0.307 -1.645) 10.982 3.735 ( -7.567 -7.258 3.782) 11.146 3.818 ( 7.190 -4.243 -3.658) 9.115 4.359 ( 6.158 3.740 0.480) 7.220 4.384 ( 6.494 4.121 -2.134) 7.982 5.520 ( -20.411 -2.665 2.511) 20.737 5.599 ( -24.972 -6.919 -5.502) 26.491 6.471 ( 7.836 2.995 9.189) 12.442 6.653 ( 11.199 4.324 -8.446) 14.678 7.061 ( 14.011 -9.485 14.054) 21.995 7.275 ( 12.225 -10.733 -7.333) 17.844 ======================= Grid point 186 (70/86) ======================= q-point: (-0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.274 ( -0.000 9.417 3.749) 10.136 0.378 ( -0.000 2.939 15.335) 15.615 0.426 ( -0.000 4.580 -11.558) 12.432 0.624 ( -0.000 2.466 26.803) 26.916 0.680 ( -0.000 1.625 -14.907) 14.995 1.024 ( 0.000 -0.258 16.220) 16.222 1.114 ( -0.000 0.635 -21.498) 21.507 1.334 ( 0.000 -1.607 -14.671) 14.759 1.348 ( -0.000 0.121 12.083) 12.083 1.573 ( -0.000 0.120 -10.544) 10.544 1.615 ( -0.000 0.199 5.988) 5.991 1.725 ( 0.000 -0.183 -3.677) 3.682 1.921 ( -0.000 0.010 5.758) 5.758 1.944 ( 0.000 -1.069 3.734) 3.884 1.986 ( 0.000 -1.078 2.836) 3.034 1.995 ( 0.000 -0.704 3.294) 3.368 2.011 ( 0.000 -0.014 -3.403) 3.403 2.092 ( 0.000 -0.228 2.235) 2.247 2.126 ( 0.000 -1.549 -4.525) 4.783 2.143 ( 0.000 -0.176 -2.732) 2.738 2.358 ( 0.000 -0.892 1.620) 1.849 2.384 ( 0.000 -0.796 -0.926) 1.221 2.462 ( 0.000 -0.074 2.495) 2.496 2.500 ( 0.000 -1.233 -0.459) 1.315 2.715 ( 0.000 -1.359 5.326) 5.496 2.810 ( 0.000 -1.189 -3.714) 3.900 2.999 ( 0.000 -0.896 3.136) 3.262 3.078 ( 0.000 -0.705 -4.541) 4.595 3.306 ( -0.000 0.383 6.587) 6.598 3.398 ( -0.000 0.514 0.206) 0.553 3.403 ( -0.000 0.517 -0.208) 0.557 3.437 ( -0.000 0.514 -6.031) 6.053 3.761 ( 0.000 -10.583 15.727) 18.956 3.957 ( 0.000 -6.387 -5.577) 8.479 4.403 ( -0.000 4.025 0.277) 4.035 4.433 ( -0.000 4.068 -3.034) 5.075 5.282 ( 0.000 -0.018 0.007) 0.019 5.282 ( -0.000 0.005 -0.007) 0.009 6.528 ( -0.000 2.456 10.317) 10.605 6.732 ( -0.000 4.899 -9.714) 10.879 7.305 ( 0.000 -16.146 14.956) 22.008 7.489 ( 0.000 -12.818 -5.170) 13.821 ======================= Grid point 191 (71/86) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -3.011 -0.000 2.562) 3.954 1.269 ( -2.929 -0.000 -2.847) 4.085 1.343 ( 0.830 0.000 2.556) 2.688 1.417 ( 1.282 0.000 -5.026) 5.187 1.598 ( 1.070 0.000 3.576) 3.733 1.667 ( 2.501 0.000 0.422) 2.536 1.695 ( -1.499 -0.000 4.834) 5.061 1.696 ( -1.568 -0.000 0.583) 1.672 1.770 ( 0.422 0.000 -0.013) 0.422 1.777 ( -0.379 -0.000 -1.645) 1.688 1.816 ( 0.274 0.000 3.231) 3.242 1.873 ( -0.975 -0.000 -1.682) 1.944 1.971 ( 0.898 0.000 -3.725) 3.832 1.994 ( 0.027 0.000 -7.902) 7.902 2.237 ( 0.798 0.000 1.080) 1.343 2.271 ( -1.882 -0.000 -2.286) 2.961 2.302 ( -4.526 -0.000 1.613) 4.805 2.358 ( -2.964 -0.000 -3.299) 4.435 2.427 ( 0.551 0.000 5.948) 5.973 2.459 ( 3.087 0.000 5.272) 6.109 2.488 ( 1.266 0.000 -1.888) 2.274 2.561 ( 5.520 0.000 0.523) 5.544 2.577 ( -2.612 -0.000 1.010) 2.800 2.685 ( 0.515 0.000 -5.434) 5.459 2.737 ( 0.188 0.000 6.068) 6.071 2.816 ( 0.676 0.000 0.957) 1.171 2.822 ( 1.405 0.000 -0.195) 1.418 2.874 ( -0.145 -0.000 -6.850) 6.851 2.950 ( -0.835 -0.000 3.399) 3.500 3.013 ( -0.394 -0.000 -2.642) 2.671 3.172 ( -0.158 -0.000 8.847) 8.849 3.337 ( -0.289 -0.000 -7.156) 7.162 3.589 ( 0.453 0.000 0.508) 0.681 3.600 ( 0.347 0.000 -0.482) 0.594 4.575 ( -1.109 -0.000 1.486) 1.854 4.618 ( -1.250 -0.000 -2.646) 2.926 4.962 ( 0.144 0.000 0.970) 0.981 4.978 ( 0.499 0.000 -0.604) 0.783 6.565 ( -0.212 -0.000 9.881) 9.883 6.760 ( -1.064 -0.000 0.956) 1.430 6.765 ( -0.177 -0.000 -8.500) 8.502 6.781 ( -1.427 -0.000 -1.311) 1.938 ======================= Grid point 192 (72/86) ======================= q-point: (-0.67 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -10.068 -0.442 3.005) 10.516 1.141 ( -8.370 -0.357 -4.724) 9.618 1.353 ( -1.291 -0.004 5.069) 5.231 1.419 ( -3.782 0.169 0.276) 3.796 1.554 ( -2.781 0.055 -0.757) 2.882 1.633 ( -5.900 0.223 -2.023) 6.241 1.655 ( -5.208 -0.108 1.676) 5.472 1.694 ( -0.248 -0.189 2.565) 2.584 1.761 ( 0.049 0.123 -2.332) 2.336 1.768 ( -0.711 -0.061 -1.785) 1.923 1.801 ( -0.917 -0.047 0.070) 0.921 1.823 ( -0.382 0.010 -2.680) 2.707 1.986 ( -1.776 -0.059 2.218) 2.842 2.027 ( 1.953 -0.026 -4.073) 4.517 2.126 ( -7.684 -0.119 2.137) 7.976 2.158 ( -7.517 -0.255 -1.133) 7.606 2.300 ( -2.383 -0.221 -1.830) 3.013 2.317 ( 3.511 -0.261 -3.353) 4.862 2.436 ( 0.656 0.133 6.311) 6.347 2.495 ( -1.875 0.168 0.250) 1.899 2.555 ( 4.187 0.144 4.907) 6.452 2.607 ( 4.948 0.178 1.194) 5.093 2.670 ( 4.640 0.205 -2.557) 5.301 2.701 ( 0.406 0.125 -3.918) 3.941 2.713 ( -2.719 -0.024 6.081) 6.662 2.811 ( -2.760 0.188 -0.710) 2.856 2.822 ( -0.008 0.129 0.834) 0.844 2.865 ( -0.622 0.009 -5.383) 5.419 2.975 ( 3.584 -0.148 1.312) 3.820 3.019 ( 1.252 -0.099 -2.120) 2.464 3.196 ( 2.269 -0.043 8.091) 8.403 3.347 ( 1.244 -0.073 -6.687) 6.802 3.632 ( 4.400 0.134 0.421) 4.422 3.642 ( 4.292 0.117 -0.492) 4.322 4.524 ( -4.486 -0.255 1.126) 4.632 4.556 ( -5.292 -0.292 -1.942) 5.645 5.043 ( 8.645 0.043 0.567) 8.664 5.053 ( 7.884 0.112 -0.374) 7.893 6.566 ( 0.210 -0.036 9.569) 9.571 6.702 ( -5.563 -0.124 -0.087) 5.565 6.703 ( -6.085 -0.329 -0.279) 6.101 6.768 ( 0.518 -0.183 -8.259) 8.277 ======================= Grid point 193 (73/86) ======================= q-point: (-0.58 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( -9.429 -0.596 4.216) 10.346 0.976 ( -8.522 -0.525 -6.324) 10.625 1.273 ( -7.653 0.293 5.728) 9.563 1.279 ( -8.258 0.199 3.277) 8.887 1.423 ( -12.486 0.304 -3.197) 12.892 1.499 ( -3.778 -0.201 -6.674) 7.671 1.589 ( -2.314 -0.399 6.159) 6.592 1.671 ( -2.051 0.098 2.728) 3.414 1.729 ( -3.132 -0.190 -6.254) 6.997 1.761 ( -2.284 -0.104 -3.792) 4.428 1.795 ( 0.379 0.118 1.625) 1.673 1.830 ( -0.010 0.018 -1.454) 1.454 1.900 ( -5.726 -0.297 3.331) 6.631 1.995 ( -6.892 -0.473 -4.481) 8.234 2.027 ( -2.358 -0.466 2.034) 3.148 2.061 ( -1.487 -0.292 -1.802) 2.354 2.267 ( -0.885 -0.342 4.162) 4.269 2.372 ( 1.541 -0.188 -5.397) 5.616 2.441 ( -0.635 0.508 4.624) 4.695 2.447 ( -3.413 0.263 2.067) 3.999 2.591 ( -0.813 0.154 4.591) 4.665 2.632 ( -4.509 0.185 5.165) 6.859 2.673 ( 0.309 0.238 -1.103) 1.170 2.680 ( -2.164 0.166 -0.543) 2.238 2.717 ( -1.153 0.890 -3.511) 3.801 2.732 ( -2.933 -0.222 -3.316) 4.432 2.825 ( 0.634 -0.010 0.479) 0.795 2.856 ( 0.075 -0.055 -2.936) 2.937 3.078 ( 5.235 -0.201 0.547) 5.267 3.085 ( 6.554 -0.464 -0.033) 6.571 3.248 ( 3.211 -0.151 6.129) 6.921 3.379 ( 1.617 -0.166 -6.064) 6.278 3.767 ( 9.364 0.642 0.176) 9.387 3.774 ( 9.392 0.602 -0.507) 9.425 4.397 ( -8.855 -0.871 0.681) 8.924 4.416 ( -9.298 -1.081 -1.218) 9.439 5.312 ( 19.192 0.388 0.075) 19.197 5.312 ( 19.094 0.261 0.063) 19.096 6.522 ( -11.903 -0.811 1.216) 11.993 6.537 ( -7.821 -0.657 0.979) 7.910 6.604 ( -1.360 -0.875 7.475) 7.648 6.792 ( 1.702 -0.643 -8.755) 8.942 ======================= Grid point 194 (74/86) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( -7.063 1.060 4.647) 8.521 0.819 ( -7.620 0.510 -6.088) 9.767 1.070 ( -13.138 0.813 0.670) 13.180 1.100 ( -8.735 0.781 -3.255) 9.354 1.213 ( -8.460 -0.401 8.544) 12.031 1.410 ( -5.288 -0.673 -7.522) 9.219 1.548 ( -6.519 -0.489 4.569) 7.976 1.602 ( -5.836 0.389 1.787) 6.116 1.608 ( -7.830 -0.137 5.416) 9.521 1.663 ( -3.155 -0.401 -2.161) 3.845 1.781 ( -4.933 -0.013 -1.731) 5.228 1.812 ( -1.417 0.228 -6.291) 6.453 1.856 ( -3.482 -0.423 -2.938) 4.576 1.869 ( 0.458 -0.291 -2.677) 2.731 2.012 ( -0.199 -0.899 1.308) 1.599 2.028 ( -2.321 -0.767 -0.328) 2.466 2.263 ( -0.424 -0.214 6.060) 6.079 2.330 ( -8.411 0.198 3.319) 9.044 2.382 ( -1.242 0.475 -2.741) 3.047 2.396 ( -2.629 0.153 -1.813) 3.198 2.515 ( -6.389 0.208 4.751) 7.964 2.547 ( -3.941 0.162 3.211) 5.086 2.611 ( -4.065 0.414 2.773) 4.938 2.626 ( -5.307 0.112 -2.128) 5.719 2.651 ( -2.071 -0.259 -1.674) 2.675 2.727 ( 0.156 0.159 -4.876) 4.881 2.850 ( 1.866 -0.500 -0.036) 1.932 2.880 ( 2.367 -0.364 -3.158) 3.963 3.194 ( 3.586 -0.222 6.519) 7.443 3.214 ( 8.189 -0.384 3.130) 8.775 3.355 ( 8.087 -0.427 -1.765) 8.288 3.407 ( 1.307 -0.062 -5.568) 5.720 3.947 ( 6.873 0.951 0.678) 6.972 3.967 ( 8.515 1.185 -1.307) 8.695 4.216 ( -8.027 -1.066 0.514) 8.114 4.230 ( -8.766 -1.908 -0.849) 9.012 5.756 ( 25.499 0.932 1.047) 25.537 5.776 ( 27.535 0.938 -0.889) 27.566 6.246 ( -16.859 -2.232 2.668) 17.214 6.306 ( -15.668 -2.928 -3.073) 16.232 6.632 ( 2.527 -1.251 10.781) 11.144 6.845 ( 3.279 -1.683 -9.311) 10.014 ======================= Grid point 195 (75/86) ======================= q-point: (-0.42 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( -4.960 4.502 3.797) 7.700 0.674 ( -6.383 2.428 -4.355) 8.099 0.797 ( -13.303 1.638 2.629) 13.659 0.945 ( -6.846 1.042 -9.930) 12.106 1.072 ( -7.443 -0.506 12.150) 14.258 1.254 ( -16.776 0.243 10.892) 20.003 1.306 ( -6.365 -0.765 -6.773) 9.325 1.442 ( -9.398 -0.076 -7.048) 11.747 1.602 ( 2.097 -0.090 1.424) 2.536 1.612 ( -4.583 -0.128 2.482) 5.213 1.627 ( -5.586 -0.124 -2.115) 5.974 1.754 ( -4.662 0.150 -8.995) 10.132 1.862 ( 1.635 -0.474 1.219) 2.094 1.898 ( 1.776 -0.392 -2.250) 2.893 1.987 ( -2.033 -1.038 3.706) 4.352 2.024 ( 0.560 -1.387 -0.273) 1.520 2.146 ( -9.146 0.046 3.990) 9.978 2.198 ( -6.584 -0.164 -0.179) 6.589 2.343 ( 0.090 0.480 -0.026) 0.489 2.360 ( -8.885 -0.022 4.830) 10.113 2.380 ( -1.083 -0.035 -2.138) 2.397 2.449 ( -7.756 0.083 -3.260) 8.413 2.513 ( -3.611 0.014 1.769) 4.021 2.536 ( -3.426 0.253 2.152) 4.053 2.641 ( 0.497 -0.988 2.609) 2.834 2.739 ( 1.140 -0.395 -4.891) 5.037 2.900 ( 2.656 -0.844 0.892) 2.926 2.946 ( 3.817 -0.537 -3.939) 5.511 3.245 ( 2.093 0.118 8.699) 8.948 3.372 ( 6.649 -0.401 1.413) 6.809 3.437 ( 2.356 0.181 -1.669) 2.893 3.537 ( 9.249 -0.696 -6.138) 11.122 3.857 ( -12.472 -1.785 1.840) 12.733 3.893 ( -13.018 -2.682 -1.669) 13.396 4.258 ( 8.679 1.965 0.331) 8.905 4.274 ( 9.755 1.931 -1.222) 10.019 5.875 ( -20.158 -2.642 2.638) 20.501 5.941 ( -20.407 -4.168 -3.658) 21.147 6.243 ( 20.627 1.494 5.040) 21.287 6.339 ( 25.174 0.750 -4.251) 25.541 6.728 ( 7.067 -3.351 11.520) 13.925 6.951 ( 6.290 -4.385 -9.515) 12.220 ======================= Grid point 196 (76/86) ======================= q-point: (-0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( -2.982 7.888 2.268) 8.733 0.545 ( -7.258 2.680 8.158) 11.243 0.561 ( -6.662 4.108 -4.247) 8.905 0.802 ( -7.578 1.436 -12.917) 15.045 0.832 ( -14.878 0.932 16.637) 22.339 1.055 ( -3.766 0.173 13.907) 14.409 1.168 ( -5.732 0.336 -11.804) 13.126 1.328 ( -2.902 -1.547 -13.205) 13.609 1.446 ( -8.272 0.028 6.611) 10.589 1.608 ( 0.315 0.015 3.850) 3.863 1.640 ( -5.551 0.140 -10.256) 11.663 1.673 ( 3.907 0.023 -1.928) 4.357 1.903 ( 1.864 -0.845 2.637) 3.338 1.930 ( 0.718 -0.471 0.829) 1.193 1.971 ( -0.174 -1.022 6.030) 6.118 1.995 ( -4.041 -0.410 2.856) 4.965 2.063 ( 0.809 -1.466 -2.734) 3.206 2.072 ( -5.247 -0.178 -3.003) 6.048 2.183 ( -8.215 -0.234 3.802) 9.055 2.262 ( -9.100 -0.123 -3.733) 9.837 2.361 ( 0.240 -0.277 -0.113) 0.384 2.362 ( -0.985 -0.534 0.272) 1.153 2.477 ( -1.371 0.025 1.294) 1.885 2.487 ( -0.844 -0.235 0.284) 0.921 2.670 ( 1.404 -1.414 5.048) 5.427 2.771 ( 1.440 -1.043 -4.230) 4.588 2.955 ( 2.353 -0.853 2.208) 3.337 3.023 ( 3.520 -0.589 -4.596) 5.819 3.281 ( 1.888 0.374 7.768) 8.003 3.430 ( 0.845 0.306 -6.560) 6.621 3.502 ( -0.400 0.099 4.648) 4.666 3.556 ( -10.632 -0.287 -1.313) 10.716 3.667 ( -8.179 -4.634 4.313) 10.342 3.773 ( 6.336 -3.400 -5.010) 8.764 4.399 ( 6.342 3.085 0.705) 7.087 4.428 ( 6.732 3.482 -2.234) 7.902 5.492 ( -18.697 -2.108 1.551) 18.879 5.534 ( -21.815 -4.341 -2.507) 22.384 6.504 ( 7.499 2.584 10.281) 12.985 6.699 ( 11.746 3.610 -8.267) 14.811 6.967 ( 12.157 -6.866 10.187) 17.283 7.156 ( 9.878 -9.494 -7.720) 15.726 ======================= Grid point 197 (77/86) ======================= q-point: (-0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( -0.000 9.256 2.753) 9.657 0.414 ( -0.000 3.132 13.956) 14.303 0.485 ( -0.000 5.377 -8.453) 10.018 0.652 ( -0.000 2.205 24.735) 24.833 0.701 ( -0.000 1.834 -14.538) 14.653 1.023 ( -0.000 0.118 14.925) 14.926 1.120 ( -0.000 0.444 -20.850) 20.855 1.313 ( 0.000 -1.853 -13.938) 14.061 1.350 ( -0.000 0.154 12.108) 12.109 1.574 ( -0.000 0.148 -10.544) 10.545 1.617 ( -0.000 0.080 6.151) 6.152 1.725 ( -0.000 0.110 -3.542) 3.544 1.921 ( -0.000 0.015 5.772) 5.772 1.931 ( 0.000 -1.154 3.620) 3.799 1.973 ( 0.000 -1.099 2.357) 2.601 1.986 ( 0.000 -0.964 3.058) 3.206 2.011 ( 0.000 -0.024 -3.334) 3.334 2.089 ( 0.000 -0.276 2.192) 2.209 2.106 ( 0.000 -1.853 -4.143) 4.538 2.141 ( 0.000 -0.221 -2.824) 2.833 2.347 ( 0.000 -1.021 1.720) 2.000 2.374 ( 0.000 -0.907 -0.958) 1.320 2.462 ( -0.000 0.004 1.860) 1.860 2.489 ( 0.000 -0.672 -0.380) 0.772 2.697 ( 0.000 -1.675 5.563) 5.809 2.795 ( 0.000 -1.371 -3.804) 4.044 2.989 ( 0.000 -0.924 3.118) 3.252 3.069 ( 0.000 -0.783 -4.739) 4.803 3.310 ( -0.000 0.345 6.811) 6.820 3.405 ( -0.000 0.584 0.208) 0.620 3.409 ( -0.000 0.588 -0.210) 0.624 3.443 ( -0.000 0.525 -5.975) 5.998 3.670 ( 0.000 -5.613 14.256) 15.321 3.888 ( 0.000 -5.438 -7.347) 9.141 4.448 ( -0.000 3.516 0.470) 3.547 4.477 ( -0.000 3.677 -2.501) 4.447 5.282 ( 0.000 -0.021 0.020) 0.029 5.282 ( -0.000 0.006 -0.020) 0.021 6.557 ( -0.000 2.382 11.826) 12.063 6.784 ( -0.000 4.214 -10.032) 10.881 7.154 ( 0.000 -10.291 11.487) 15.422 7.340 ( 0.000 -12.433 -6.638) 14.094 ======================= Grid point 204 (78/86) ======================= q-point: (-0.67 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -9.174 -0.000 4.231) 10.102 0.973 ( -8.347 -0.000 -6.348) 10.486 1.275 ( -6.930 -0.000 6.649) 9.604 1.281 ( -8.893 -0.000 2.466) 9.229 1.425 ( -12.565 -0.000 -3.337) 13.000 1.498 ( -3.867 -0.000 -6.578) 7.630 1.587 ( -2.334 -0.000 6.196) 6.621 1.671 ( -1.912 -0.000 2.711) 3.318 1.728 ( -3.316 -0.000 -6.400) 7.208 1.760 ( -2.277 -0.000 -3.642) 4.295 1.795 ( 0.367 0.000 1.613) 1.654 1.830 ( 0.014 0.000 -1.429) 1.429 1.898 ( -5.636 -0.000 3.183) 6.472 1.993 ( -6.963 -0.000 -4.435) 8.255 2.024 ( -2.387 -0.000 2.092) 3.174 2.059 ( -1.516 -0.000 -1.884) 2.418 2.265 ( -0.828 -0.000 4.189) 4.270 2.371 ( 1.624 0.000 -5.498) 5.733 2.444 ( -0.532 -0.000 4.585) 4.616 2.449 ( -3.523 -0.000 2.134) 4.119 2.591 ( -0.821 -0.000 4.779) 4.849 2.633 ( -4.562 -0.000 5.335) 7.020 2.674 ( 0.640 0.000 -1.202) 1.362 2.681 ( -2.516 -0.000 -0.552) 2.575 2.725 ( 0.933 0.000 -4.447) 4.544 2.728 ( -5.110 -0.000 -2.555) 5.713 2.824 ( 0.513 0.000 0.505) 0.720 2.855 ( 0.009 0.000 -2.885) 2.885 3.077 ( 5.026 0.000 0.448) 5.046 3.082 ( 6.764 0.000 -0.034) 6.764 3.247 ( 3.187 0.000 6.154) 6.930 3.378 ( 1.635 0.000 -6.058) 6.275 3.771 ( 9.492 0.000 0.160) 9.493 3.777 ( 9.512 0.000 -0.501) 9.526 4.391 ( -8.939 -0.000 0.636) 8.961 4.410 ( -9.453 -0.000 -1.144) 9.522 5.314 ( 19.164 0.000 0.100) 19.165 5.314 ( 19.249 0.000 0.037) 19.249 6.517 ( -12.296 -0.000 1.112) 12.346 6.533 ( -8.217 -0.000 0.700) 8.246 6.599 ( -1.074 -0.000 7.825) 7.898 6.788 ( 1.592 0.000 -8.736) 8.880 ======================= Grid point 206 (79/86) ======================= q-point: (-0.58 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -5.977 0.433 4.461) 7.470 0.824 ( -6.950 0.208 -5.853) 9.088 1.077 ( -12.942 0.310 0.849) 12.974 1.106 ( -8.543 0.303 -3.280) 9.156 1.210 ( -8.757 -0.175 8.314) 12.076 1.404 ( -5.428 -0.253 -7.409) 9.188 1.544 ( -6.335 -0.186 4.606) 7.835 1.605 ( -6.837 0.174 3.570) 7.714 1.606 ( -6.912 -0.109 3.289) 7.655 1.660 ( -2.947 -0.130 -2.051) 3.593 1.781 ( -5.157 -0.004 -1.735) 5.441 1.814 ( -1.403 0.087 -6.372) 6.526 1.853 ( -3.587 -0.161 -2.834) 4.574 1.867 ( 0.777 -0.105 -2.668) 2.781 2.005 ( -0.291 -0.329 1.405) 1.472 2.022 ( -2.473 -0.289 -0.361) 2.516 2.262 ( -0.333 -0.076 6.072) 6.081 2.331 ( -8.515 0.071 3.206) 9.099 2.386 ( -0.024 0.153 -4.149) 4.152 2.398 ( -3.854 0.085 -0.518) 3.889 2.516 ( -6.472 0.067 5.010) 8.185 2.548 ( -3.992 0.046 3.453) 5.279 2.614 ( -4.010 0.175 2.972) 4.994 2.627 ( -5.358 0.005 -2.446) 5.890 2.649 ( -2.449 -0.082 -1.732) 3.000 2.728 ( -0.019 0.036 -4.854) 4.854 2.846 ( 1.714 -0.182 -0.033) 1.724 2.877 ( 2.288 -0.136 -3.229) 3.960 3.192 ( 3.766 -0.083 6.332) 7.368 3.211 ( 8.198 -0.143 3.027) 8.740 3.351 ( 7.998 -0.156 -1.531) 8.145 3.407 ( 1.405 -0.022 -5.557) 5.732 3.954 ( 6.217 0.348 0.732) 6.270 3.976 ( 8.130 0.447 -1.462) 8.272 4.208 ( -7.253 -0.336 0.218) 7.264 4.214 ( -8.376 -0.766 -0.409) 8.421 5.764 ( 25.913 0.353 1.064) 25.938 5.784 ( 27.897 0.352 -0.875) 27.913 6.228 ( -17.350 -0.822 2.464) 17.543 6.282 ( -16.598 -1.072 -2.698) 16.850 6.622 ( 2.271 -0.414 10.446) 10.698 6.832 ( 2.837 -0.598 -9.226) 9.670 ======================= Grid point 207 (80/86) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( -3.375 2.803 3.121) 5.385 0.697 ( -5.633 1.496 -2.806) 6.469 0.813 ( -12.924 0.992 2.011) 13.117 0.955 ( -6.810 0.661 -9.921) 12.051 1.067 ( -7.208 -0.385 11.927) 13.941 1.256 ( -16.589 0.048 10.757) 19.771 1.298 ( -6.022 -0.564 -7.146) 9.362 1.441 ( -9.923 -0.055 -6.736) 11.993 1.602 ( 2.471 -0.028 1.280) 2.782 1.611 ( -4.695 -0.041 2.618) 5.375 1.625 ( -5.549 -0.070 -1.910) 5.869 1.756 ( -4.741 0.089 -9.001) 10.173 1.858 ( 1.528 -0.292 1.253) 1.998 1.894 ( 1.700 -0.223 -2.379) 2.933 1.977 ( -2.001 -0.605 3.487) 4.065 2.011 ( 0.503 -0.812 -0.130) 0.964 2.147 ( -9.286 0.049 4.009) 10.114 2.197 ( -6.520 -0.090 -0.059) 6.521 2.347 ( -0.186 0.285 -0.196) 0.393 2.359 ( -9.054 -0.062 4.930) 10.309 2.380 ( -1.185 -0.067 -1.849) 2.198 2.449 ( -7.763 0.008 -3.255) 8.418 2.513 ( -3.774 -0.005 1.523) 4.070 2.538 ( -3.677 0.073 1.718) 4.060 2.632 ( 0.328 -0.561 3.125) 3.192 2.736 ( 0.846 -0.255 -4.898) 4.977 2.892 ( 2.639 -0.493 0.983) 2.859 2.941 ( 3.821 -0.315 -4.099) 5.613 3.246 ( 2.225 0.066 8.649) 8.931 3.368 ( 6.783 -0.240 1.590) 6.971 3.438 ( 2.360 0.109 -1.991) 3.090 3.531 ( 9.219 -0.399 -5.891) 10.948 3.841 ( -12.889 -0.965 1.462) 13.007 3.869 ( -13.813 -1.383 -1.316) 13.944 4.275 ( 9.301 1.016 0.382) 9.364 4.291 ( 10.688 1.118 -1.231) 10.817 5.851 ( -20.568 -1.396 2.215) 20.734 5.905 ( -21.574 -2.119 -2.810) 21.859 6.256 ( 21.814 0.807 4.922) 22.377 6.345 ( 26.746 0.298 -3.578) 26.986 6.699 ( 5.865 -1.693 10.328) 11.997 6.911 ( 4.778 -2.348 -9.480) 10.872 ======================= Grid point 208 (81/86) ======================= q-point: (-0.42 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -1.934 6.070 1.290) 6.500 0.570 ( -8.377 1.699 10.747) 13.732 0.606 ( -4.472 3.335 -5.003) 7.494 0.817 ( -7.426 1.090 -12.375) 14.473 0.838 ( -14.383 0.113 15.929) 21.462 1.058 ( -3.618 0.279 12.690) 13.198 1.170 ( -5.613 -0.002 -11.863) 13.124 1.312 ( -3.277 -1.123 -12.446) 12.919 1.447 ( -8.194 0.036 6.859) 10.686 1.608 ( 0.388 0.040 3.872) 3.891 1.642 ( -5.671 0.100 -10.319) 11.775 1.674 ( 4.144 0.076 -2.034) 4.617 1.894 ( 1.669 -0.646 2.647) 3.195 1.926 ( 0.923 -0.336 0.189) 1.000 1.961 ( -0.140 -0.812 5.574) 5.634 1.991 ( -4.151 -0.318 3.274) 5.296 2.047 ( 0.776 -1.112 -2.405) 2.761 2.070 ( -5.470 -0.084 -3.030) 6.254 2.180 ( -8.324 -0.273 3.919) 9.205 2.260 ( -9.264 -0.150 -3.772) 10.004 2.356 ( -2.089 -0.452 0.731) 2.259 2.359 ( 0.473 -0.189 -0.329) 0.607 2.477 ( -1.383 0.076 0.803) 1.601 2.484 ( -0.906 -0.262 0.032) 0.944 2.656 ( 1.228 -1.053 5.358) 5.597 2.760 ( 1.180 -0.786 -4.338) 4.563 2.946 ( 2.420 -0.624 2.344) 3.426 3.017 ( 3.481 -0.435 -4.739) 5.897 3.285 ( 1.946 0.246 7.854) 8.095 3.433 ( 1.033 0.189 -6.365) 6.450 3.503 ( -0.094 0.077 4.690) 4.691 3.553 ( -10.433 -0.201 -1.042) 10.487 3.627 ( -8.051 -2.406 4.026) 9.317 3.741 ( 5.919 -2.077 -5.738) 8.502 4.428 ( 6.348 1.928 0.988) 6.708 4.463 ( 7.030 2.434 -2.454) 7.833 5.473 ( -17.400 -1.286 0.990) 17.476 5.497 ( -19.554 -2.262 -1.289) 19.727 6.529 ( 7.109 1.711 11.243) 13.412 6.736 ( 12.403 2.770 -8.065) 15.052 6.903 ( 11.362 -4.457 7.254) 14.197 7.063 ( 8.157 -6.426 -7.584) 12.859 ======================= Grid point 209 (82/86) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( -0.000 2.537 12.864) 13.112 0.482 ( -0.000 7.966 2.628) 8.388 0.544 ( -0.000 4.713 -5.380) 7.153 0.671 ( -0.000 0.971 22.771) 22.791 0.720 ( -0.000 1.554 -14.194) 14.279 1.026 ( -0.000 0.474 13.278) 13.287 1.123 ( -0.000 0.093 -20.343) 20.343 1.293 ( 0.000 -1.614 -13.066) 13.165 1.351 ( -0.000 0.146 12.131) 12.131 1.576 ( -0.000 0.137 -10.542) 10.543 1.617 ( -0.000 0.059 6.285) 6.285 1.727 ( -0.000 0.203 -3.671) 3.677 1.919 ( 0.000 -0.995 3.551) 3.687 1.921 ( -0.000 0.017 5.785) 5.785 1.962 ( 0.000 -0.815 1.963) 2.125 1.974 ( 0.000 -1.035 2.749) 2.937 2.011 ( 0.000 -0.030 -3.246) 3.246 2.085 ( 0.000 -1.665 -3.856) 4.200 2.086 ( 0.000 -0.249 2.131) 2.146 2.139 ( 0.000 -0.209 -2.922) 2.930 2.336 ( 0.000 -0.874 1.825) 2.024 2.364 ( 0.000 -0.775 -0.989) 1.257 2.462 ( -0.000 0.057 1.281) 1.282 2.484 ( 0.000 -0.303 -0.590) 0.663 2.678 ( 0.000 -1.501 5.764) 5.956 2.780 ( 0.000 -1.205 -3.966) 4.145 2.979 ( 0.000 -0.753 3.134) 3.223 3.061 ( 0.000 -0.651 -4.894) 4.937 3.314 ( -0.000 0.236 7.049) 7.053 3.411 ( -0.000 0.498 0.210) 0.540 3.416 ( -0.000 0.501 -0.212) 0.544 3.449 ( -0.000 0.398 -5.917) 5.930 3.624 ( 0.000 -2.732 12.130) 12.434 3.835 ( 0.000 -3.611 -8.038) 8.812 4.481 ( -0.000 2.330 0.904) 2.499 4.517 ( -0.000 3.233 -2.650) 4.180 5.282 ( 0.000 -0.018 0.034) 0.038 5.282 ( -0.000 0.005 -0.034) 0.034 6.581 ( -0.000 1.674 13.003) 13.110 6.828 ( -0.000 3.356 -10.118) 10.660 7.060 ( 0.000 -6.397 7.516) 9.870 7.213 ( 0.000 -9.335 -6.570) 11.415 ======================= Grid point 218 (83/86) ======================= q-point: (-0.58 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -2.781 -0.000 2.857) 3.987 0.706 ( -5.382 -0.000 -2.195) 5.812 0.819 ( -12.767 -0.000 1.758) 12.887 0.959 ( -6.813 -0.000 -9.991) 12.092 1.064 ( -7.119 -0.000 11.909) 13.875 1.256 ( -16.549 -0.000 10.770) 19.745 1.295 ( -5.907 -0.000 -7.292) 9.384 1.440 ( -10.090 -0.000 -6.663) 12.091 1.601 ( 2.620 0.000 1.222) 2.891 1.611 ( -4.770 -0.000 2.664) 5.463 1.625 ( -5.515 -0.000 -1.826) 5.810 1.756 ( -4.772 -0.000 -9.001) 10.188 1.856 ( 1.487 0.000 1.267) 1.954 1.893 ( 1.675 0.000 -2.444) 2.963 1.973 ( -1.991 -0.000 3.415) 3.952 2.006 ( 0.478 0.000 -0.067) 0.483 2.147 ( -9.336 -0.000 4.009) 10.161 2.196 ( -6.497 -0.000 -0.014) 6.497 2.349 ( -0.356 -0.000 -0.243) 0.431 2.359 ( -9.079 -0.000 4.953) 10.342 2.379 ( -1.210 -0.000 -1.731) 2.112 2.449 ( -7.756 -0.000 -3.255) 8.411 2.513 ( -3.838 -0.000 1.415) 4.091 2.538 ( -3.773 -0.000 1.546) 4.078 2.629 ( 0.266 0.000 3.328) 3.338 2.734 ( 0.744 0.000 -4.892) 4.948 2.889 ( 2.634 0.000 1.016) 2.823 2.939 ( 3.823 0.000 -4.158) 5.649 3.246 ( 2.272 0.000 8.631) 8.925 3.367 ( 6.827 0.000 1.647) 7.022 3.439 ( 2.366 0.000 -2.101) 3.164 3.529 ( 9.208 0.000 -5.803) 10.884 3.836 ( -13.010 -0.000 1.339) 13.079 3.861 ( -14.030 -0.000 -1.207) 14.082 4.281 ( 9.523 0.000 0.421) 9.532 4.298 ( 10.980 0.000 -1.259) 11.052 5.843 ( -20.687 -0.000 2.075) 20.791 5.892 ( -21.876 -0.000 -2.550) 22.025 6.261 ( 22.226 0.000 4.874) 22.754 6.347 ( 27.243 0.000 -3.322) 27.445 6.689 ( 5.443 0.000 9.903) 11.300 6.898 ( 4.260 0.000 -9.451) 10.366 ======================= Grid point 220 (84/86) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( -8.426 0.622 10.881) 13.776 0.598 ( -0.998 2.471 0.220) 2.674 0.633 ( -4.052 1.153 -3.662) 5.582 0.827 ( -7.178 0.479 -12.490) 14.414 0.836 ( -14.599 -0.235 16.172) 21.788 1.061 ( -3.414 0.149 11.940) 12.419 1.169 ( -5.534 -0.075 -11.993) 13.209 1.303 ( -3.521 -0.407 -11.972) 12.486 1.447 ( -8.152 0.016 7.009) 10.751 1.608 ( 0.427 0.023 3.892) 3.915 1.643 ( -5.725 0.035 -10.338) 11.818 1.675 ( 4.271 0.041 -2.103) 4.761 1.889 ( 1.555 -0.248 2.664) 3.094 1.923 ( 1.030 -0.116 -0.274) 1.072 1.954 ( -0.151 -0.315 5.402) 5.413 1.988 ( -4.070 -0.128 3.423) 5.319 2.038 ( 0.482 -0.397 -2.168) 2.256 2.070 ( -5.464 -0.030 -3.014) 6.240 2.177 ( -8.354 -0.119 3.985) 9.257 2.259 ( -9.323 -0.071 -3.803) 10.069 2.352 ( -2.308 -0.172 0.895) 2.482 2.357 ( 0.187 -0.071 -0.350) 0.403 2.478 ( -1.681 0.093 0.564) 1.775 2.481 ( -0.569 -0.163 -0.153) 0.611 2.647 ( 1.114 -0.389 5.535) 5.660 2.754 ( 1.032 -0.293 -4.405) 4.534 2.941 ( 2.462 -0.228 2.422) 3.461 3.014 ( 3.464 -0.160 -4.818) 5.936 3.287 ( 1.971 0.085 7.906) 8.148 3.435 ( 1.150 0.060 -6.220) 6.325 3.503 ( 0.098 0.030 4.711) 4.712 3.552 ( -10.312 -0.072 -0.893) 10.351 3.609 ( -7.885 -0.729 3.705) 8.742 3.725 ( 5.775 -0.686 -6.028) 8.376 4.442 ( 6.327 0.652 1.203) 6.473 4.482 ( 7.231 0.879 -2.660) 7.754 5.463 ( -16.720 -0.426 0.745) 16.742 5.480 ( -18.441 -0.694 -0.875) 18.474 6.542 ( 6.818 0.601 11.866) 13.699 6.760 ( 13.200 1.286 -8.415) 15.707 6.866 ( 10.767 -1.782 6.216) 12.559 7.012 ( 7.218 -2.287 -7.455) 10.625 ======================= Grid point 221 (85/86) ======================= q-point: (-0.42 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( -0.000 1.404 12.192) 12.272 0.561 ( -0.000 5.542 1.980) 5.885 0.588 ( -0.000 2.693 -2.984) 4.020 0.672 ( 0.000 -0.615 22.135) 22.144 0.735 ( -0.000 0.884 -13.956) 13.984 1.032 ( -0.000 0.488 11.799) 11.809 1.123 ( 0.000 -0.112 -20.110) 20.110 1.278 ( 0.000 -0.943 -12.314) 12.350 1.353 ( -0.000 0.091 12.145) 12.145 1.577 ( -0.000 0.083 -10.540) 10.540 1.618 ( -0.000 0.049 6.365) 6.365 1.729 ( -0.000 0.147 -3.795) 3.798 1.909 ( 0.000 -0.597 3.524) 3.574 1.922 ( -0.000 0.011 5.792) 5.792 1.956 ( 0.000 -0.286 1.296) 1.327 1.963 ( 0.000 -0.822 2.879) 2.994 2.010 ( 0.000 -0.021 -3.167) 3.167 2.069 ( 0.000 -0.991 -3.688) 3.819 2.084 ( 0.000 -0.149 2.073) 2.078 2.137 ( 0.000 -0.129 -2.998) 3.000 2.328 ( 0.000 -0.500 1.905) 1.970 2.357 ( 0.000 -0.443 -1.011) 1.104 2.463 ( -0.000 0.042 0.882) 0.883 2.481 ( 0.000 -0.104 -0.733) 0.740 2.664 ( 0.000 -0.883 5.902) 5.967 2.769 ( 0.000 -0.706 -4.114) 4.174 2.972 ( 0.000 -0.422 3.165) 3.193 3.055 ( 0.000 -0.365 -4.988) 5.001 3.316 ( -0.000 0.117 7.226) 7.227 3.416 ( -0.000 0.285 0.211) 0.354 3.420 ( -0.000 0.286 -0.213) 0.357 3.452 ( -0.000 0.206 -5.862) 5.866 3.603 ( 0.000 -1.106 10.796) 10.853 3.805 ( 0.000 -1.737 -8.188) 8.370 4.501 ( -0.000 1.180 1.385) 1.820 4.548 ( -0.000 1.877 -3.091) 3.616 5.281 ( 0.000 -0.010 0.044) 0.045 5.282 ( -0.000 0.003 -0.044) 0.044 6.595 ( -0.000 0.824 13.768) 13.793 6.861 ( -0.000 2.307 -10.816) 11.060 7.003 ( 0.000 -3.600 5.583) 6.643 7.131 ( 0.000 -4.899 -5.976) 7.727 ======================= Grid point 233 (86/86) ======================= q-point: ( 0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( -0.000 0.000 11.967) 11.967 0.600 ( -0.000 0.000 -1.116) 1.116 0.601 ( -0.000 0.000 -1.445) 1.445 0.665 ( -0.000 0.000 24.184) 24.184 0.740 ( -0.000 0.000 -13.872) 13.872 1.035 ( -0.000 0.000 11.212) 11.212 1.122 ( -0.000 0.000 -20.093) 20.093 1.272 ( -0.000 0.000 -12.008) 12.008 1.353 ( -0.000 0.000 12.149) 12.149 1.578 ( -0.000 0.000 -10.539) 10.539 1.618 ( -0.000 0.000 6.392) 6.392 1.730 ( -0.000 0.000 -3.839) 3.839 1.906 ( -0.000 0.000 3.520) 3.520 1.922 ( -0.000 0.000 5.795) 5.795 1.955 ( 0.000 -0.000 -2.350) 2.350 1.957 ( -0.000 0.000 6.321) 6.321 2.010 ( -0.000 0.000 -3.134) 3.134 2.064 ( -0.000 0.000 -3.633) 3.633 2.083 ( -0.000 0.000 2.048) 2.048 2.136 ( -0.000 0.000 -3.026) 3.026 2.325 ( -0.000 0.000 1.935) 1.935 2.355 ( -0.000 0.000 -1.019) 1.019 2.463 ( -0.000 0.000 0.742) 0.742 2.481 ( -0.000 0.000 -0.776) 0.776 2.659 ( -0.000 0.000 5.952) 5.952 2.765 ( -0.000 0.000 -4.172) 4.172 2.970 ( -0.000 0.000 3.180) 3.180 3.053 ( -0.000 0.000 -5.019) 5.019 3.316 ( -0.000 0.000 7.290) 7.290 3.418 ( -0.000 0.000 0.211) 0.211 3.422 ( -0.000 0.000 -0.213) 0.213 3.453 ( -0.000 0.000 -5.838) 5.838 3.597 ( -0.000 0.000 10.361) 10.361 3.795 ( -0.000 0.000 -8.195) 8.195 4.508 ( -0.000 0.000 1.578) 1.578 4.559 ( -0.000 0.000 -3.293) 3.293 5.281 ( -0.000 0.000 0.048) 0.048 5.282 ( -0.000 0.000 -0.048) 0.048 6.600 ( -0.000 0.000 14.034) 14.034 6.876 ( -0.000 0.000 -11.836) 11.836 6.981 ( -0.000 0.000 5.710) 5.710 7.102 ( -0.000 0.000 -5.683) 5.683 =================== 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 3/18144 10.0 86.626 8.591 77.147 0.000 0.000 0.000 3/18144 20.0 42.647 3.403 32.177 0.000 0.000 0.000 3/18144 30.0 23.971 1.980 17.576 0.000 0.000 0.000 3/18144 40.0 16.092 1.381 11.686 0.000 0.000 0.000 3/18144 50.0 11.975 1.062 8.661 0.000 0.000 0.000 3/18144 60.0 9.495 0.863 6.848 0.000 0.000 0.000 3/18144 70.0 7.854 0.729 5.651 0.000 0.000 0.000 3/18144 80.0 6.697 0.631 4.806 0.000 0.000 0.000 3/18144 90.0 5.840 0.557 4.181 0.000 0.000 0.000 3/18144 100.0 5.180 0.499 3.701 0.000 0.000 0.000 3/18144 110.0 4.657 0.452 3.322 0.000 0.000 0.000 3/18144 120.0 4.232 0.413 3.014 0.000 0.000 0.000 3/18144 130.0 3.880 0.381 2.759 0.000 0.000 0.000 3/18144 140.0 3.583 0.353 2.545 0.000 0.000 0.000 3/18144 150.0 3.329 0.329 2.362 0.000 0.000 0.000 3/18144 160.0 3.109 0.308 2.205 0.000 0.000 0.000 3/18144 170.0 2.917 0.290 2.067 0.000 0.000 0.000 3/18144 180.0 2.748 0.273 1.946 0.000 0.000 0.000 3/18144 190.0 2.598 0.259 1.839 0.000 0.000 0.000 3/18144 200.0 2.463 0.246 1.743 0.000 0.000 0.000 3/18144 210.0 2.342 0.234 1.657 0.000 0.000 0.000 3/18144 220.0 2.233 0.223 1.579 0.000 0.000 0.000 3/18144 230.0 2.133 0.214 1.508 0.000 0.000 0.000 3/18144 240.0 2.042 0.205 1.443 0.000 0.000 0.000 3/18144 250.0 1.958 0.197 1.384 0.000 0.000 0.000 3/18144 260.0 1.882 0.189 1.329 0.000 0.000 0.000 3/18144 270.0 1.811 0.182 1.279 0.000 0.000 0.000 3/18144 280.0 1.745 0.175 1.232 0.000 0.000 0.000 3/18144 290.0 1.684 0.169 1.189 0.000 0.000 0.000 3/18144 300.0 1.627 0.164 1.148 0.000 0.000 0.000 3/18144 310.0 1.573 0.158 1.111 0.000 0.000 0.000 3/18144 320.0 1.524 0.153 1.076 0.000 0.000 0.000 3/18144 330.0 1.477 0.149 1.042 0.000 0.000 0.000 3/18144 340.0 1.433 0.144 1.011 0.000 0.000 0.000 3/18144 350.0 1.392 0.140 0.982 0.000 0.000 0.000 3/18144 360.0 1.353 0.136 0.954 0.000 0.000 0.000 3/18144 370.0 1.316 0.133 0.928 0.000 0.000 0.000 3/18144 380.0 1.281 0.129 0.904 0.000 0.000 0.000 3/18144 390.0 1.248 0.126 0.880 0.000 0.000 0.000 3/18144 400.0 1.216 0.123 0.858 0.000 0.000 0.000 3/18144 410.0 1.186 0.120 0.837 0.000 0.000 0.000 3/18144 420.0 1.158 0.117 0.817 0.000 0.000 0.000 3/18144 430.0 1.131 0.114 0.798 0.000 0.000 0.000 3/18144 440.0 1.105 0.112 0.780 0.000 0.000 0.000 3/18144 450.0 1.080 0.109 0.762 0.000 0.000 0.000 3/18144 460.0 1.057 0.107 0.745 0.000 0.000 0.000 3/18144 470.0 1.034 0.104 0.729 0.000 0.000 0.000 3/18144 480.0 1.012 0.102 0.714 0.000 0.000 0.000 3/18144 490.0 0.992 0.100 0.700 0.000 0.000 0.000 3/18144 500.0 0.972 0.098 0.685 0.000 0.000 0.000 3/18144 510.0 0.952 0.096 0.672 0.000 0.000 0.000 3/18144 520.0 0.934 0.094 0.659 0.000 0.000 0.000 3/18144 530.0 0.916 0.093 0.646 0.000 0.000 0.000 3/18144 540.0 0.899 0.091 0.634 0.000 0.000 0.000 3/18144 550.0 0.883 0.089 0.623 0.000 0.000 0.000 3/18144 560.0 0.867 0.088 0.612 0.000 0.000 0.000 3/18144 570.0 0.852 0.086 0.601 0.000 0.000 0.000 3/18144 580.0 0.837 0.085 0.591 0.000 0.000 0.000 3/18144 590.0 0.823 0.083 0.581 0.000 0.000 0.000 3/18144 600.0 0.809 0.082 0.571 0.000 0.000 0.000 3/18144 610.0 0.796 0.080 0.561 0.000 0.000 0.000 3/18144 620.0 0.783 0.079 0.552 0.000 0.000 0.000 3/18144 630.0 0.770 0.078 0.544 0.000 0.000 0.000 3/18144 640.0 0.758 0.077 0.535 0.000 0.000 0.000 3/18144 650.0 0.747 0.076 0.527 0.000 0.000 0.000 3/18144 660.0 0.735 0.074 0.519 0.000 0.000 0.000 3/18144 670.0 0.724 0.073 0.511 0.000 0.000 0.000 3/18144 680.0 0.714 0.072 0.504 0.000 0.000 0.000 3/18144 690.0 0.703 0.071 0.496 0.000 0.000 0.000 3/18144 700.0 0.693 0.070 0.489 0.000 0.000 0.000 3/18144 710.0 0.683 0.069 0.482 0.000 0.000 0.000 3/18144 720.0 0.674 0.068 0.475 0.000 0.000 0.000 3/18144 730.0 0.665 0.067 0.469 0.000 0.000 0.000 3/18144 740.0 0.656 0.066 0.463 0.000 0.000 0.000 3/18144 750.0 0.647 0.065 0.456 0.000 0.000 0.000 3/18144 760.0 0.638 0.065 0.450 0.000 0.000 0.000 3/18144 770.0 0.630 0.064 0.445 0.000 0.000 0.000 3/18144 780.0 0.622 0.063 0.439 0.000 0.000 0.000 3/18144 790.0 0.614 0.062 0.433 0.000 0.000 0.000 3/18144 800.0 0.606 0.061 0.428 0.000 0.000 0.000 3/18144 810.0 0.599 0.061 0.423 0.000 0.000 0.000 3/18144 820.0 0.592 0.060 0.417 0.000 0.000 0.000 3/18144 830.0 0.584 0.059 0.412 0.000 0.000 0.000 3/18144 840.0 0.578 0.058 0.408 0.000 0.000 0.000 3/18144 850.0 0.571 0.058 0.403 0.000 0.000 0.000 3/18144 860.0 0.564 0.057 0.398 0.000 0.000 0.000 3/18144 870.0 0.558 0.056 0.393 0.000 0.000 0.000 3/18144 880.0 0.551 0.056 0.389 0.000 0.000 0.000 3/18144 890.0 0.545 0.055 0.385 0.000 0.000 0.000 3/18144 900.0 0.539 0.055 0.380 0.000 0.000 0.000 3/18144 910.0 0.533 0.054 0.376 0.000 0.000 0.000 3/18144 920.0 0.527 0.053 0.372 0.000 0.000 0.000 3/18144 930.0 0.522 0.053 0.368 0.000 0.000 0.000 3/18144 940.0 0.516 0.052 0.364 0.000 0.000 0.000 3/18144 950.0 0.511 0.052 0.360 0.000 0.000 0.000 3/18144 960.0 0.505 0.051 0.357 0.000 0.000 0.000 3/18144 970.0 0.500 0.051 0.353 0.000 0.000 0.000 3/18144 980.0 0.495 0.050 0.349 0.000 0.000 0.000 3/18144 990.0 0.490 0.050 0.346 0.000 0.000 0.000 3/18144 1000.0 0.485 0.049 0.342 0.000 0.000 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m12123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:59:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|