----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:49:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.641297500980008 0.000000000000000 0.000000000000000 b -1.820648750490004 3.153456138585478 0.000000000000000 c 0.000000000000000 0.000000000000000 8.069153560000000 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 *2 N 0.00000000000000 0.00000000000000 0.65293166852953 14.007 3 N 0.00000000000000 0.00000000000000 0.34706833147047 14.007 *4 O 0.33333333333333 0.66666666666667 0.89779326926980 15.999 5 O 0.66666666666667 0.33333333333333 0.10220673073020 15.999 *6 Er 0.66666666666667 0.33333333333333 0.82393309863014 167.259 7 Er 0.33333333333333 0.66666666666667 0.17606690136986 167.259 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.641297500980008 0.000000000000000 0.000000000000000 b -1.820648750490004 3.153456138585478 0.000000000000000 c 0.000000000000000 0.000000000000000 8.069153560000000 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 > 1 *2 N 0.00000000000000 0.00000000000000 0.65293166852953 14.007 > 2 3 N 0.00000000000000 0.00000000000000 0.34706833147047 14.007 > 3 *4 O 0.33333333333333 0.66666666666667 0.89779326926980 15.999 > 4 5 O 0.66666666666667 0.33333333333333 0.10220673073020 15.999 > 5 *6 Er 0.66666666666667 0.33333333333333 0.82393309863014 167.259 > 6 7 Er 0.33333333333333 0.66666666666667 0.17606690136986 167.259 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.923892502940024 0.000000000000000 0.000000000000000 b -5.461946251470012 9.460368415756435 0.000000000000000 c 0.000000000000000 0.000000000000000 16.138307120000000 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 1 *19 N 0.00000000000000 0.00000000000000 0.32646583426476 14.007 > 2 20 N 0.33333333333333 0.00000000000000 0.32646583426476 14.007 > 2 21 N 0.66666666666667 0.00000000000000 0.32646583426476 14.007 > 2 22 N 0.00000000000000 0.33333333333333 0.32646583426476 14.007 > 2 23 N 0.33333333333333 0.33333333333333 0.32646583426476 14.007 > 2 24 N 0.66666666666667 0.33333333333333 0.32646583426476 14.007 > 2 25 N 0.00000000000000 0.66666666666667 0.32646583426476 14.007 > 2 26 N 0.33333333333333 0.66666666666667 0.32646583426476 14.007 > 2 27 N 0.66666666666667 0.66666666666667 0.32646583426476 14.007 > 2 28 N 0.00000000000000 0.00000000000000 0.82646583426476 14.007 > 2 29 N 0.33333333333333 0.00000000000000 0.82646583426476 14.007 > 2 30 N 0.66666666666667 0.00000000000000 0.82646583426476 14.007 > 2 31 N 0.00000000000000 0.33333333333333 0.82646583426476 14.007 > 2 32 N 0.33333333333333 0.33333333333333 0.82646583426476 14.007 > 2 33 N 0.66666666666667 0.33333333333333 0.82646583426476 14.007 > 2 34 N 0.00000000000000 0.66666666666667 0.82646583426476 14.007 > 2 35 N 0.33333333333333 0.66666666666667 0.82646583426476 14.007 > 2 36 N 0.66666666666667 0.66666666666667 0.82646583426476 14.007 > 2 37 N 0.00000000000000 0.00000000000000 0.17353416573524 14.007 > 3 38 N 0.33333333333333 0.00000000000000 0.17353416573524 14.007 > 3 39 N 0.66666666666667 0.00000000000000 0.17353416573524 14.007 > 3 40 N 0.00000000000000 0.33333333333333 0.17353416573524 14.007 > 3 41 N 0.33333333333333 0.33333333333333 0.17353416573524 14.007 > 3 42 N 0.66666666666667 0.33333333333333 0.17353416573524 14.007 > 3 43 N 0.00000000000000 0.66666666666667 0.17353416573524 14.007 > 3 44 N 0.33333333333333 0.66666666666667 0.17353416573524 14.007 > 3 45 N 0.66666666666667 0.66666666666667 0.17353416573524 14.007 > 3 46 N 0.00000000000000 0.00000000000000 0.67353416573524 14.007 > 3 47 N 0.33333333333333 0.00000000000000 0.67353416573524 14.007 > 3 48 N 0.66666666666667 0.00000000000000 0.67353416573524 14.007 > 3 49 N 0.00000000000000 0.33333333333333 0.67353416573524 14.007 > 3 50 N 0.33333333333333 0.33333333333333 0.67353416573524 14.007 > 3 51 N 0.66666666666667 0.33333333333333 0.67353416573524 14.007 > 3 52 N 0.00000000000000 0.66666666666667 0.67353416573524 14.007 > 3 53 N 0.33333333333333 0.66666666666667 0.67353416573524 14.007 > 3 54 N 0.66666666666667 0.66666666666667 0.67353416573524 14.007 > 3 *55 O 0.11111111111111 0.22222222222222 0.44889663463490 15.999 > 4 56 O 0.44444444444444 0.22222222222222 0.44889663463490 15.999 > 4 57 O 0.77777777777778 0.22222222222222 0.44889663463490 15.999 > 4 58 O 0.11111111111111 0.55555555555556 0.44889663463490 15.999 > 4 59 O 0.44444444444444 0.55555555555556 0.44889663463490 15.999 > 4 60 O 0.77777777777778 0.55555555555556 0.44889663463490 15.999 > 4 61 O 0.11111111111111 0.88888888888889 0.44889663463490 15.999 > 4 62 O 0.44444444444444 0.88888888888889 0.44889663463490 15.999 > 4 63 O 0.77777777777778 0.88888888888889 0.44889663463490 15.999 > 4 64 O 0.11111111111111 0.22222222222222 0.94889663463490 15.999 > 4 65 O 0.44444444444444 0.22222222222222 0.94889663463490 15.999 > 4 66 O 0.77777777777778 0.22222222222222 0.94889663463490 15.999 > 4 67 O 0.11111111111111 0.55555555555556 0.94889663463490 15.999 > 4 68 O 0.44444444444444 0.55555555555556 0.94889663463490 15.999 > 4 69 O 0.77777777777778 0.55555555555556 0.94889663463490 15.999 > 4 70 O 0.11111111111111 0.88888888888889 0.94889663463490 15.999 > 4 71 O 0.44444444444444 0.88888888888889 0.94889663463490 15.999 > 4 72 O 0.77777777777778 0.88888888888889 0.94889663463490 15.999 > 4 73 O 0.22222222222222 0.11111111111111 0.05110336536510 15.999 > 5 74 O 0.55555555555556 0.11111111111111 0.05110336536510 15.999 > 5 75 O 0.88888888888889 0.11111111111111 0.05110336536510 15.999 > 5 76 O 0.22222222222222 0.44444444444444 0.05110336536510 15.999 > 5 77 O 0.55555555555556 0.44444444444444 0.05110336536510 15.999 > 5 78 O 0.88888888888889 0.44444444444444 0.05110336536510 15.999 > 5 79 O 0.22222222222222 0.77777777777778 0.05110336536510 15.999 > 5 80 O 0.55555555555556 0.77777777777778 0.05110336536510 15.999 > 5 81 O 0.88888888888889 0.77777777777778 0.05110336536510 15.999 > 5 82 O 0.22222222222222 0.11111111111111 0.55110336536510 15.999 > 5 83 O 0.55555555555556 0.11111111111111 0.55110336536510 15.999 > 5 84 O 0.88888888888889 0.11111111111111 0.55110336536510 15.999 > 5 85 O 0.22222222222222 0.44444444444444 0.55110336536510 15.999 > 5 86 O 0.55555555555556 0.44444444444444 0.55110336536510 15.999 > 5 87 O 0.88888888888889 0.44444444444444 0.55110336536510 15.999 > 5 88 O 0.22222222222222 0.77777777777778 0.55110336536510 15.999 > 5 89 O 0.55555555555556 0.77777777777778 0.55110336536510 15.999 > 5 90 O 0.88888888888889 0.77777777777778 0.55110336536510 15.999 > 5 *91 Er 0.22222222222222 0.11111111111111 0.41196654931507 167.259 > 6 92 Er 0.55555555555556 0.11111111111111 0.41196654931507 167.259 > 6 93 Er 0.88888888888889 0.11111111111111 0.41196654931507 167.259 > 6 94 Er 0.22222222222222 0.44444444444444 0.41196654931507 167.259 > 6 95 Er 0.55555555555556 0.44444444444444 0.41196654931507 167.259 > 6 96 Er 0.88888888888889 0.44444444444444 0.41196654931507 167.259 > 6 97 Er 0.22222222222222 0.77777777777778 0.41196654931507 167.259 > 6 98 Er 0.55555555555556 0.77777777777778 0.41196654931507 167.259 > 6 99 Er 0.88888888888889 0.77777777777778 0.41196654931507 167.259 > 6 100 Er 0.22222222222222 0.11111111111111 0.91196654931507 167.259 > 6 101 Er 0.55555555555556 0.11111111111111 0.91196654931507 167.259 > 6 102 Er 0.88888888888889 0.11111111111111 0.91196654931507 167.259 > 6 103 Er 0.22222222222222 0.44444444444444 0.91196654931507 167.259 > 6 104 Er 0.55555555555556 0.44444444444444 0.91196654931507 167.259 > 6 105 Er 0.88888888888889 0.44444444444444 0.91196654931507 167.259 > 6 106 Er 0.22222222222222 0.77777777777778 0.91196654931507 167.259 > 6 107 Er 0.55555555555556 0.77777777777778 0.91196654931507 167.259 > 6 108 Er 0.88888888888889 0.77777777777778 0.91196654931507 167.259 > 6 109 Er 0.11111111111111 0.22222222222222 0.08803345068493 167.259 > 7 110 Er 0.44444444444444 0.22222222222222 0.08803345068493 167.259 > 7 111 Er 0.77777777777778 0.22222222222222 0.08803345068493 167.259 > 7 112 Er 0.11111111111111 0.55555555555556 0.08803345068493 167.259 > 7 113 Er 0.44444444444444 0.55555555555556 0.08803345068493 167.259 > 7 114 Er 0.77777777777778 0.55555555555556 0.08803345068493 167.259 > 7 115 Er 0.11111111111111 0.88888888888889 0.08803345068493 167.259 > 7 116 Er 0.44444444444444 0.88888888888889 0.08803345068493 167.259 > 7 117 Er 0.77777777777778 0.88888888888889 0.08803345068493 167.259 > 7 118 Er 0.11111111111111 0.22222222222222 0.58803345068493 167.259 > 7 119 Er 0.44444444444444 0.22222222222222 0.58803345068493 167.259 > 7 120 Er 0.77777777777778 0.22222222222222 0.58803345068493 167.259 > 7 121 Er 0.11111111111111 0.55555555555556 0.58803345068493 167.259 > 7 122 Er 0.44444444444444 0.55555555555556 0.58803345068493 167.259 > 7 123 Er 0.77777777777778 0.55555555555556 0.58803345068493 167.259 > 7 124 Er 0.11111111111111 0.88888888888889 0.58803345068493 167.259 > 7 125 Er 0.44444444444444 0.88888888888889 0.58803345068493 167.259 > 7 126 Er 0.77777777777778 0.88888888888889 0.58803345068493 167.259 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6662674 0.0000000 0.0000000 0.0000000 3.6662674 0.0000000 0.0000000 0.0000000 5.0917363 -------------------------- Born effective charges -------------------------- 1 C -0.1488938 -0.0000000 0.0000000 0.0000000 -0.1488938 0.0000000 0.0000000 0.0000000 4.9660653 2 N -1.1999732 0.0000000 0.0000000 0.0000000 -1.1999732 0.0000000 0.0000000 0.0000000 -3.7721112 3 N -1.1999732 0.0000000 0.0000000 0.0000000 -1.1999732 0.0000000 0.0000000 0.0000000 -3.7721112 4 O -2.4850012 -0.0000000 0.0000000 0.0000000 -2.4850012 0.0000000 0.0000000 0.0000000 -2.7131296 5 O -2.4850012 -0.0000000 0.0000000 0.0000000 -2.4850012 0.0000000 0.0000000 0.0000000 -2.7131296 6 Er 3.7594213 -0.0000000 0.0000000 0.0000000 3.7594213 0.0000000 0.0000000 0.0000000 4.0022082 7 Er 3.7594213 -0.0000000 0.0000000 0.0000000 3.7594213 0.0000000 0.0000000 0.0000000 4.0022082 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 418 Number of blocks in projector: 320 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 130 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (418, 410), data: False |-- (102, 98), data: True |-- (130, 130), data: True |-- (186, 182), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.308 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.326 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 378/378 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 418 Number of blocks in projector: 320 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 130 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (418, 410), data: False |-- (102, 98), data: True |-- (130, 130), data: True |-- (186, 182), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 2026-01-07 21:49:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:49:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.641297500980008 0.000000000000000 0.000000000000000 b -1.820648750490004 3.153456138585478 0.000000000000000 c 0.000000000000000 0.000000000000000 8.069153560000000 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 2 N 0.00000000000000 0.00000000000000 0.65293166852953 14.007 3 N 0.00000000000000 0.00000000000000 0.34706833147047 14.007 4 O 0.33333333333333 0.66666666666667 0.89779326926980 15.999 5 O 0.66666666666667 0.33333333333333 0.10220673073020 15.999 6 Er 0.66666666666667 0.33333333333333 0.82393309863014 167.259 7 Er 0.33333333333333 0.66666666666667 0.17606690136986 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.923892502940024 0.000000000000000 0.000000000000000 b -5.461946251470012 9.460368415756435 0.000000000000000 c 0.000000000000000 0.000000000000000 16.138307120000000 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 1 19 N 0.00000000000000 0.00000000000000 0.32646583426476 14.007 > 19 20 N 0.33333333333333 0.00000000000000 0.32646583426476 14.007 > 19 21 N 0.66666666666667 0.00000000000000 0.32646583426476 14.007 > 19 22 N 0.00000000000000 0.33333333333333 0.32646583426476 14.007 > 19 23 N 0.33333333333333 0.33333333333333 0.32646583426476 14.007 > 19 24 N 0.66666666666667 0.33333333333333 0.32646583426476 14.007 > 19 25 N 0.00000000000000 0.66666666666667 0.32646583426476 14.007 > 19 26 N 0.33333333333333 0.66666666666667 0.32646583426476 14.007 > 19 27 N 0.66666666666667 0.66666666666667 0.32646583426476 14.007 > 19 28 N 0.00000000000000 0.00000000000000 0.82646583426476 14.007 > 19 29 N 0.33333333333333 0.00000000000000 0.82646583426476 14.007 > 19 30 N 0.66666666666667 0.00000000000000 0.82646583426476 14.007 > 19 31 N 0.00000000000000 0.33333333333333 0.82646583426476 14.007 > 19 32 N 0.33333333333333 0.33333333333333 0.82646583426476 14.007 > 19 33 N 0.66666666666667 0.33333333333333 0.82646583426476 14.007 > 19 34 N 0.00000000000000 0.66666666666667 0.82646583426476 14.007 > 19 35 N 0.33333333333333 0.66666666666667 0.82646583426476 14.007 > 19 36 N 0.66666666666667 0.66666666666667 0.82646583426476 14.007 > 19 37 N 0.00000000000000 0.00000000000000 0.17353416573524 14.007 > 37 38 N 0.33333333333333 0.00000000000000 0.17353416573524 14.007 > 37 39 N 0.66666666666667 0.00000000000000 0.17353416573524 14.007 > 37 40 N 0.00000000000000 0.33333333333333 0.17353416573524 14.007 > 37 41 N 0.33333333333333 0.33333333333333 0.17353416573524 14.007 > 37 42 N 0.66666666666667 0.33333333333333 0.17353416573524 14.007 > 37 43 N 0.00000000000000 0.66666666666667 0.17353416573524 14.007 > 37 44 N 0.33333333333333 0.66666666666667 0.17353416573524 14.007 > 37 45 N 0.66666666666667 0.66666666666667 0.17353416573524 14.007 > 37 46 N 0.00000000000000 0.00000000000000 0.67353416573524 14.007 > 37 47 N 0.33333333333333 0.00000000000000 0.67353416573524 14.007 > 37 48 N 0.66666666666667 0.00000000000000 0.67353416573524 14.007 > 37 49 N 0.00000000000000 0.33333333333333 0.67353416573524 14.007 > 37 50 N 0.33333333333333 0.33333333333333 0.67353416573524 14.007 > 37 51 N 0.66666666666667 0.33333333333333 0.67353416573524 14.007 > 37 52 N 0.00000000000000 0.66666666666667 0.67353416573524 14.007 > 37 53 N 0.33333333333333 0.66666666666667 0.67353416573524 14.007 > 37 54 N 0.66666666666667 0.66666666666667 0.67353416573524 14.007 > 37 55 O 0.11111111111111 0.22222222222222 0.44889663463490 15.999 > 55 56 O 0.44444444444444 0.22222222222222 0.44889663463490 15.999 > 55 57 O 0.77777777777778 0.22222222222222 0.44889663463490 15.999 > 55 58 O 0.11111111111111 0.55555555555556 0.44889663463490 15.999 > 55 59 O 0.44444444444444 0.55555555555556 0.44889663463490 15.999 > 55 60 O 0.77777777777778 0.55555555555556 0.44889663463490 15.999 > 55 61 O 0.11111111111111 0.88888888888889 0.44889663463490 15.999 > 55 62 O 0.44444444444444 0.88888888888889 0.44889663463490 15.999 > 55 63 O 0.77777777777778 0.88888888888889 0.44889663463490 15.999 > 55 64 O 0.11111111111111 0.22222222222222 0.94889663463490 15.999 > 55 65 O 0.44444444444444 0.22222222222222 0.94889663463490 15.999 > 55 66 O 0.77777777777778 0.22222222222222 0.94889663463490 15.999 > 55 67 O 0.11111111111111 0.55555555555556 0.94889663463490 15.999 > 55 68 O 0.44444444444444 0.55555555555556 0.94889663463490 15.999 > 55 69 O 0.77777777777778 0.55555555555556 0.94889663463490 15.999 > 55 70 O 0.11111111111111 0.88888888888889 0.94889663463490 15.999 > 55 71 O 0.44444444444444 0.88888888888889 0.94889663463490 15.999 > 55 72 O 0.77777777777778 0.88888888888889 0.94889663463490 15.999 > 55 73 O 0.22222222222222 0.11111111111111 0.05110336536510 15.999 > 73 74 O 0.55555555555556 0.11111111111111 0.05110336536510 15.999 > 73 75 O 0.88888888888889 0.11111111111111 0.05110336536510 15.999 > 73 76 O 0.22222222222222 0.44444444444444 0.05110336536510 15.999 > 73 77 O 0.55555555555556 0.44444444444444 0.05110336536510 15.999 > 73 78 O 0.88888888888889 0.44444444444444 0.05110336536510 15.999 > 73 79 O 0.22222222222222 0.77777777777778 0.05110336536510 15.999 > 73 80 O 0.55555555555556 0.77777777777778 0.05110336536510 15.999 > 73 81 O 0.88888888888889 0.77777777777778 0.05110336536510 15.999 > 73 82 O 0.22222222222222 0.11111111111111 0.55110336536510 15.999 > 73 83 O 0.55555555555556 0.11111111111111 0.55110336536510 15.999 > 73 84 O 0.88888888888889 0.11111111111111 0.55110336536510 15.999 > 73 85 O 0.22222222222222 0.44444444444444 0.55110336536510 15.999 > 73 86 O 0.55555555555556 0.44444444444444 0.55110336536510 15.999 > 73 87 O 0.88888888888889 0.44444444444444 0.55110336536510 15.999 > 73 88 O 0.22222222222222 0.77777777777778 0.55110336536510 15.999 > 73 89 O 0.55555555555556 0.77777777777778 0.55110336536510 15.999 > 73 90 O 0.88888888888889 0.77777777777778 0.55110336536510 15.999 > 73 91 Er 0.22222222222222 0.11111111111111 0.41196654931507 167.259 > 91 92 Er 0.55555555555556 0.11111111111111 0.41196654931507 167.259 > 91 93 Er 0.88888888888889 0.11111111111111 0.41196654931507 167.259 > 91 94 Er 0.22222222222222 0.44444444444444 0.41196654931507 167.259 > 91 95 Er 0.55555555555556 0.44444444444444 0.41196654931507 167.259 > 91 96 Er 0.88888888888889 0.44444444444444 0.41196654931507 167.259 > 91 97 Er 0.22222222222222 0.77777777777778 0.41196654931507 167.259 > 91 98 Er 0.55555555555556 0.77777777777778 0.41196654931507 167.259 > 91 99 Er 0.88888888888889 0.77777777777778 0.41196654931507 167.259 > 91 100 Er 0.22222222222222 0.11111111111111 0.91196654931507 167.259 > 91 101 Er 0.55555555555556 0.11111111111111 0.91196654931507 167.259 > 91 102 Er 0.88888888888889 0.11111111111111 0.91196654931507 167.259 > 91 103 Er 0.22222222222222 0.44444444444444 0.91196654931507 167.259 > 91 104 Er 0.55555555555556 0.44444444444444 0.91196654931507 167.259 > 91 105 Er 0.88888888888889 0.44444444444444 0.91196654931507 167.259 > 91 106 Er 0.22222222222222 0.77777777777778 0.91196654931507 167.259 > 91 107 Er 0.55555555555556 0.77777777777778 0.91196654931507 167.259 > 91 108 Er 0.88888888888889 0.77777777777778 0.91196654931507 167.259 > 91 109 Er 0.11111111111111 0.22222222222222 0.08803345068493 167.259 > 109 110 Er 0.44444444444444 0.22222222222222 0.08803345068493 167.259 > 109 111 Er 0.77777777777778 0.22222222222222 0.08803345068493 167.259 > 109 112 Er 0.11111111111111 0.55555555555556 0.08803345068493 167.259 > 109 113 Er 0.44444444444444 0.55555555555556 0.08803345068493 167.259 > 109 114 Er 0.77777777777778 0.55555555555556 0.08803345068493 167.259 > 109 115 Er 0.11111111111111 0.88888888888889 0.08803345068493 167.259 > 109 116 Er 0.44444444444444 0.88888888888889 0.08803345068493 167.259 > 109 117 Er 0.77777777777778 0.88888888888889 0.08803345068493 167.259 > 109 118 Er 0.11111111111111 0.22222222222222 0.58803345068493 167.259 > 109 119 Er 0.44444444444444 0.22222222222222 0.58803345068493 167.259 > 109 120 Er 0.77777777777778 0.22222222222222 0.58803345068493 167.259 > 109 121 Er 0.11111111111111 0.55555555555556 0.58803345068493 167.259 > 109 122 Er 0.44444444444444 0.55555555555556 0.58803345068493 167.259 > 109 123 Er 0.77777777777778 0.55555555555556 0.58803345068493 167.259 > 109 124 Er 0.11111111111111 0.88888888888889 0.58803345068493 167.259 > 109 125 Er 0.44444444444444 0.88888888888889 0.58803345068493 167.259 > 109 126 Er 0.77777777777778 0.88888888888889 0.58803345068493 167.259 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6662674 0.0000000 0.0000000 0.0000000 3.6662674 0.0000000 0.0000000 0.0000000 5.0917363 -------------------------- Born effective charges -------------------------- 1 C -0.1488938 -0.0000000 0.0000000 0.0000000 -0.1488938 0.0000000 0.0000000 0.0000000 4.9660653 2 N -1.1999732 0.0000000 0.0000000 0.0000000 -1.1999732 0.0000000 0.0000000 0.0000000 -3.7721112 3 N -1.1999732 0.0000000 0.0000000 0.0000000 -1.1999732 0.0000000 0.0000000 0.0000000 -3.7721112 4 O -2.4850012 -0.0000000 0.0000000 0.0000000 -2.4850012 0.0000000 0.0000000 0.0000000 -2.7131296 5 O -2.4850012 -0.0000000 0.0000000 0.0000000 -2.4850012 0.0000000 0.0000000 0.0000000 -2.7131296 6 Er 3.7594213 -0.0000000 0.0000000 0.0000000 3.7594213 0.0000000 0.0000000 0.0000000 4.0022082 7 Er 3.7594213 -0.0000000 0.0000000 0.0000000 3.7594213 0.0000000 0.0000000 0.0000000 4.0022082 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:49:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:49:35]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.641297500980008 0.000000000000000 0.000000000000000 b -1.820648750490004 3.153456138585478 0.000000000000000 c 0.000000000000000 0.000000000000000 8.069153560000000 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 2 N 0.00000000000000 0.00000000000000 0.65293166852953 14.007 3 N 0.00000000000000 0.00000000000000 0.34706833147047 14.007 4 O 0.33333333333333 0.66666666666667 0.89779326926980 15.999 5 O 0.66666666666667 0.33333333333333 0.10220673073020 15.999 6 Er 0.66666666666667 0.33333333333333 0.82393309863014 167.259 7 Er 0.33333333333333 0.66666666666667 0.17606690136986 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.923892502940024 0.000000000000000 0.000000000000000 b -5.461946251470012 9.460368415756435 0.000000000000000 c 0.000000000000000 0.000000000000000 16.138307120000000 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 1 19 N 0.00000000000000 0.00000000000000 0.32646583426476 14.007 > 19 20 N 0.33333333333333 0.00000000000000 0.32646583426476 14.007 > 19 21 N 0.66666666666667 0.00000000000000 0.32646583426476 14.007 > 19 22 N 0.00000000000000 0.33333333333333 0.32646583426476 14.007 > 19 23 N 0.33333333333333 0.33333333333333 0.32646583426476 14.007 > 19 24 N 0.66666666666667 0.33333333333333 0.32646583426476 14.007 > 19 25 N 0.00000000000000 0.66666666666667 0.32646583426476 14.007 > 19 26 N 0.33333333333333 0.66666666666667 0.32646583426476 14.007 > 19 27 N 0.66666666666667 0.66666666666667 0.32646583426476 14.007 > 19 28 N 0.00000000000000 0.00000000000000 0.82646583426476 14.007 > 19 29 N 0.33333333333333 0.00000000000000 0.82646583426476 14.007 > 19 30 N 0.66666666666667 0.00000000000000 0.82646583426476 14.007 > 19 31 N 0.00000000000000 0.33333333333333 0.82646583426476 14.007 > 19 32 N 0.33333333333333 0.33333333333333 0.82646583426476 14.007 > 19 33 N 0.66666666666667 0.33333333333333 0.82646583426476 14.007 > 19 34 N 0.00000000000000 0.66666666666667 0.82646583426476 14.007 > 19 35 N 0.33333333333333 0.66666666666667 0.82646583426476 14.007 > 19 36 N 0.66666666666667 0.66666666666667 0.82646583426476 14.007 > 19 37 N 0.00000000000000 0.00000000000000 0.17353416573524 14.007 > 37 38 N 0.33333333333333 0.00000000000000 0.17353416573524 14.007 > 37 39 N 0.66666666666667 0.00000000000000 0.17353416573524 14.007 > 37 40 N 0.00000000000000 0.33333333333333 0.17353416573524 14.007 > 37 41 N 0.33333333333333 0.33333333333333 0.17353416573524 14.007 > 37 42 N 0.66666666666667 0.33333333333333 0.17353416573524 14.007 > 37 43 N 0.00000000000000 0.66666666666667 0.17353416573524 14.007 > 37 44 N 0.33333333333333 0.66666666666667 0.17353416573524 14.007 > 37 45 N 0.66666666666667 0.66666666666667 0.17353416573524 14.007 > 37 46 N 0.00000000000000 0.00000000000000 0.67353416573524 14.007 > 37 47 N 0.33333333333333 0.00000000000000 0.67353416573524 14.007 > 37 48 N 0.66666666666667 0.00000000000000 0.67353416573524 14.007 > 37 49 N 0.00000000000000 0.33333333333333 0.67353416573524 14.007 > 37 50 N 0.33333333333333 0.33333333333333 0.67353416573524 14.007 > 37 51 N 0.66666666666667 0.33333333333333 0.67353416573524 14.007 > 37 52 N 0.00000000000000 0.66666666666667 0.67353416573524 14.007 > 37 53 N 0.33333333333333 0.66666666666667 0.67353416573524 14.007 > 37 54 N 0.66666666666667 0.66666666666667 0.67353416573524 14.007 > 37 55 O 0.11111111111111 0.22222222222222 0.44889663463490 15.999 > 55 56 O 0.44444444444444 0.22222222222222 0.44889663463490 15.999 > 55 57 O 0.77777777777778 0.22222222222222 0.44889663463490 15.999 > 55 58 O 0.11111111111111 0.55555555555556 0.44889663463490 15.999 > 55 59 O 0.44444444444444 0.55555555555556 0.44889663463490 15.999 > 55 60 O 0.77777777777778 0.55555555555556 0.44889663463490 15.999 > 55 61 O 0.11111111111111 0.88888888888889 0.44889663463490 15.999 > 55 62 O 0.44444444444444 0.88888888888889 0.44889663463490 15.999 > 55 63 O 0.77777777777778 0.88888888888889 0.44889663463490 15.999 > 55 64 O 0.11111111111111 0.22222222222222 0.94889663463490 15.999 > 55 65 O 0.44444444444444 0.22222222222222 0.94889663463490 15.999 > 55 66 O 0.77777777777778 0.22222222222222 0.94889663463490 15.999 > 55 67 O 0.11111111111111 0.55555555555556 0.94889663463490 15.999 > 55 68 O 0.44444444444444 0.55555555555556 0.94889663463490 15.999 > 55 69 O 0.77777777777778 0.55555555555556 0.94889663463490 15.999 > 55 70 O 0.11111111111111 0.88888888888889 0.94889663463490 15.999 > 55 71 O 0.44444444444444 0.88888888888889 0.94889663463490 15.999 > 55 72 O 0.77777777777778 0.88888888888889 0.94889663463490 15.999 > 55 73 O 0.22222222222222 0.11111111111111 0.05110336536510 15.999 > 73 74 O 0.55555555555556 0.11111111111111 0.05110336536510 15.999 > 73 75 O 0.88888888888889 0.11111111111111 0.05110336536510 15.999 > 73 76 O 0.22222222222222 0.44444444444444 0.05110336536510 15.999 > 73 77 O 0.55555555555556 0.44444444444444 0.05110336536510 15.999 > 73 78 O 0.88888888888889 0.44444444444444 0.05110336536510 15.999 > 73 79 O 0.22222222222222 0.77777777777778 0.05110336536510 15.999 > 73 80 O 0.55555555555556 0.77777777777778 0.05110336536510 15.999 > 73 81 O 0.88888888888889 0.77777777777778 0.05110336536510 15.999 > 73 82 O 0.22222222222222 0.11111111111111 0.55110336536510 15.999 > 73 83 O 0.55555555555556 0.11111111111111 0.55110336536510 15.999 > 73 84 O 0.88888888888889 0.11111111111111 0.55110336536510 15.999 > 73 85 O 0.22222222222222 0.44444444444444 0.55110336536510 15.999 > 73 86 O 0.55555555555556 0.44444444444444 0.55110336536510 15.999 > 73 87 O 0.88888888888889 0.44444444444444 0.55110336536510 15.999 > 73 88 O 0.22222222222222 0.77777777777778 0.55110336536510 15.999 > 73 89 O 0.55555555555556 0.77777777777778 0.55110336536510 15.999 > 73 90 O 0.88888888888889 0.77777777777778 0.55110336536510 15.999 > 73 91 Er 0.22222222222222 0.11111111111111 0.41196654931507 167.259 > 91 92 Er 0.55555555555556 0.11111111111111 0.41196654931507 167.259 > 91 93 Er 0.88888888888889 0.11111111111111 0.41196654931507 167.259 > 91 94 Er 0.22222222222222 0.44444444444444 0.41196654931507 167.259 > 91 95 Er 0.55555555555556 0.44444444444444 0.41196654931507 167.259 > 91 96 Er 0.88888888888889 0.44444444444444 0.41196654931507 167.259 > 91 97 Er 0.22222222222222 0.77777777777778 0.41196654931507 167.259 > 91 98 Er 0.55555555555556 0.77777777777778 0.41196654931507 167.259 > 91 99 Er 0.88888888888889 0.77777777777778 0.41196654931507 167.259 > 91 100 Er 0.22222222222222 0.11111111111111 0.91196654931507 167.259 > 91 101 Er 0.55555555555556 0.11111111111111 0.91196654931507 167.259 > 91 102 Er 0.88888888888889 0.11111111111111 0.91196654931507 167.259 > 91 103 Er 0.22222222222222 0.44444444444444 0.91196654931507 167.259 > 91 104 Er 0.55555555555556 0.44444444444444 0.91196654931507 167.259 > 91 105 Er 0.88888888888889 0.44444444444444 0.91196654931507 167.259 > 91 106 Er 0.22222222222222 0.77777777777778 0.91196654931507 167.259 > 91 107 Er 0.55555555555556 0.77777777777778 0.91196654931507 167.259 > 91 108 Er 0.88888888888889 0.77777777777778 0.91196654931507 167.259 > 91 109 Er 0.11111111111111 0.22222222222222 0.08803345068493 167.259 > 109 110 Er 0.44444444444444 0.22222222222222 0.08803345068493 167.259 > 109 111 Er 0.77777777777778 0.22222222222222 0.08803345068493 167.259 > 109 112 Er 0.11111111111111 0.55555555555556 0.08803345068493 167.259 > 109 113 Er 0.44444444444444 0.55555555555556 0.08803345068493 167.259 > 109 114 Er 0.77777777777778 0.55555555555556 0.08803345068493 167.259 > 109 115 Er 0.11111111111111 0.88888888888889 0.08803345068493 167.259 > 109 116 Er 0.44444444444444 0.88888888888889 0.08803345068493 167.259 > 109 117 Er 0.77777777777778 0.88888888888889 0.08803345068493 167.259 > 109 118 Er 0.11111111111111 0.22222222222222 0.58803345068493 167.259 > 109 119 Er 0.44444444444444 0.22222222222222 0.58803345068493 167.259 > 109 120 Er 0.77777777777778 0.22222222222222 0.58803345068493 167.259 > 109 121 Er 0.11111111111111 0.55555555555556 0.58803345068493 167.259 > 109 122 Er 0.44444444444444 0.55555555555556 0.58803345068493 167.259 > 109 123 Er 0.77777777777778 0.55555555555556 0.58803345068493 167.259 > 109 124 Er 0.11111111111111 0.88888888888889 0.58803345068493 167.259 > 109 125 Er 0.44444444444444 0.88888888888889 0.58803345068493 167.259 > 109 126 Er 0.77777777777778 0.88888888888889 0.58803345068493 167.259 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6662674 0.0000000 0.0000000 0.0000000 3.6662674 0.0000000 0.0000000 0.0000000 5.0917363 -------------------------- Born effective charges -------------------------- 1 C -0.1488938 -0.0000000 0.0000000 0.0000000 -0.1488938 0.0000000 0.0000000 0.0000000 4.9660653 2 N -1.1999732 0.0000000 0.0000000 0.0000000 -1.1999732 0.0000000 0.0000000 0.0000000 -3.7721112 3 N -1.1999732 0.0000000 0.0000000 0.0000000 -1.1999732 0.0000000 0.0000000 0.0000000 -3.7721112 4 O -2.4850012 -0.0000000 0.0000000 0.0000000 -2.4850012 0.0000000 0.0000000 0.0000000 -2.7131296 5 O -2.4850012 -0.0000000 0.0000000 0.0000000 -2.4850012 0.0000000 0.0000000 0.0000000 -2.7131296 6 Er 3.7594213 -0.0000000 0.0000000 0.0000000 3.7594213 0.0000000 0.0000000 0.0000000 4.0022082 7 Er 3.7594213 -0.0000000 0.0000000 0.0000000 3.7594213 0.0000000 0.0000000 0.0000000 4.0022082 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 16 16 6 ] 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: 0.92, Number of G-points: 309, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/162) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 5.752 ( 0.000 0.000 0.000) 0.000 5.892 ( 0.000 0.000 0.000) 0.000 5.892 ( 0.000 0.000 0.000) 0.000 6.537 ( 0.000 0.000 0.000) 0.000 6.537 ( 0.000 0.000 0.000) 0.000 7.861 ( 0.000 0.000 0.000) 0.000 13.166 ( 0.000 0.000 0.000) 0.000 13.166 ( 0.000 0.000 0.000) 0.000 13.610 ( 0.000 0.000 0.000) 0.000 14.673 ( 0.000 0.000 0.000) 0.000 15.104 ( 0.000 0.000 0.000) 0.000 15.104 ( 0.000 0.000 0.000) 0.000 18.891 ( 0.000 0.000 0.000) 0.000 18.891 ( 0.000 0.000 0.000) 0.000 39.327 ( 0.000 0.000 0.000) 0.000 64.252 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/162) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 18.021 10.404 -3.325) 21.072 0.480 ( 20.987 12.117 -4.289) 24.610 1.021 ( 44.308 25.581 2.846) 51.242 2.897 ( 3.373 1.947 0.610) 3.942 3.032 ( 14.359 8.290 0.139) 16.581 5.705 ( -4.015 -2.318 0.097) 4.637 5.902 ( 0.882 0.509 0.675) 1.222 6.553 ( 1.474 0.851 0.821) 1.890 6.559 ( 1.862 1.075 -0.882) 2.324 7.534 ( -1.396 -0.806 -2.744) 3.183 7.885 ( 1.851 1.069 3.256) 3.895 13.137 ( -2.631 -1.519 0.805) 3.143 13.394 ( -16.570 -9.567 -1.007) 19.160 14.568 ( -8.826 -5.096 1.934) 10.373 15.095 ( -0.717 -0.414 -0.600) 1.022 15.286 ( 13.755 7.942 8.008) 17.788 16.886 ( 5.047 2.914 -8.227) 10.082 18.895 ( 0.326 0.188 0.030) 0.377 19.347 ( -0.278 -0.160 -0.645) 0.721 39.320 ( -0.557 -0.321 -0.000) 0.643 64.148 ( -8.904 -5.141 0.020) 10.282 ======================= Grid point 2 (3/162) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 22.576 13.034 -3.009) 26.242 0.960 ( 20.918 12.077 -3.342) 24.384 2.018 ( 42.537 24.559 1.260) 49.134 3.011 ( 6.427 3.711 0.938) 7.481 3.464 ( 22.284 12.866 0.314) 25.734 5.575 ( -7.219 -4.168 0.777) 8.371 5.932 ( 1.766 1.020 1.176) 2.354 6.610 ( 3.594 2.075 2.085) 4.644 6.619 ( 3.343 1.930 -1.564) 4.165 7.484 ( -3.008 -1.736 -4.485) 5.673 7.929 ( 1.559 0.900 5.042) 5.354 12.956 ( -20.174 -11.647 -0.066) 23.295 13.042 ( -5.778 -3.336 1.306) 6.799 14.296 ( -14.387 -8.306 4.008) 17.089 15.078 ( -0.646 -0.373 -0.934) 1.195 15.640 ( 15.893 9.176 9.943) 20.872 17.029 ( 6.945 4.009 -12.677) 15.000 18.906 ( 0.612 0.354 0.043) 0.708 19.339 ( -0.359 -0.207 -1.150) 1.223 39.303 ( -0.818 -0.472 -0.001) 0.944 63.859 ( -15.892 -9.176 0.009) 18.351 ======================= Grid point 3 (4/162) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 24.305 14.033 -2.592) 28.185 1.433 ( 20.313 11.728 -2.343) 23.572 2.950 ( 38.316 22.122 -1.840) 44.282 3.186 ( 8.690 5.017 0.990) 10.083 4.007 ( 24.423 14.101 0.855) 28.214 5.389 ( -8.594 -4.962 2.618) 10.263 5.982 ( 2.555 1.475 1.385) 3.259 6.707 ( 4.201 2.425 -1.912) 5.214 6.722 ( 6.207 3.583 3.953) 8.185 7.393 ( -5.033 -2.906 -3.858) 6.975 7.941 ( -0.686 -0.396 3.559) 3.647 12.516 ( -17.612 -10.168 1.590) 20.399 12.869 ( -9.377 -5.414 1.341) 10.910 13.933 ( -16.863 -9.736 3.230) 19.738 15.074 ( 0.470 0.272 -0.871) 1.026 15.979 ( 13.326 7.693 10.058) 18.382 17.186 ( 6.469 3.735 -13.429) 15.367 18.922 ( 0.822 0.475 0.032) 0.950 19.333 ( -0.099 -0.057 -1.405) 1.410 39.285 ( -0.711 -0.411 0.000) 0.821 63.445 ( -19.737 -11.395 -0.040) 22.791 ======================= Grid point 4 (5/162) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( 18.665 10.776 -1.623) 21.614 1.924 ( 23.411 13.516 -2.131) 27.117 3.399 ( 9.688 5.593 0.928) 11.225 3.728 ( 28.118 16.234 -6.900) 33.193 4.558 ( 23.419 13.521 2.415) 27.150 5.213 ( -5.588 -3.226 5.805) 8.679 6.047 ( 3.083 1.780 1.304) 3.792 6.806 ( 4.364 2.519 -1.903) 5.386 6.892 ( 8.578 4.952 6.693) 11.954 7.251 ( -7.394 -4.269 -0.216) 8.540 7.900 ( -2.595 -1.498 -2.602) 3.969 12.165 ( -12.991 -7.501 3.481) 15.400 12.617 ( -12.444 -7.185 1.012) 14.405 13.538 ( -17.460 -10.080 0.908) 20.181 15.103 ( 2.046 1.182 -0.522) 2.420 16.239 ( 9.265 5.349 8.792) 13.848 17.322 ( 5.428 3.134 -11.538) 13.131 18.943 ( 0.922 0.532 0.004) 1.064 19.336 ( 0.432 0.250 -1.375) 1.463 39.273 ( -0.395 -0.228 0.008) 0.456 62.982 ( -20.152 -11.635 -0.107) 23.270 ======================= Grid point 5 (6/162) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 15.632 9.025 -1.181) 18.089 2.433 ( 20.840 12.032 -1.828) 24.133 3.618 ( 9.197 5.310 0.808) 10.651 4.140 ( 6.477 3.739 -9.254) 11.898 5.079 ( 22.147 12.787 4.731) 26.007 5.203 ( 5.498 3.174 6.078) 8.789 6.120 ( 3.183 1.838 1.050) 3.823 6.902 ( 3.886 2.243 -1.613) 4.768 7.055 ( -7.818 -4.514 10.485) 13.836 7.110 ( 8.657 4.998 4.023) 10.776 7.837 ( -2.597 -1.499 -11.467) 11.853 11.920 ( -8.572 -4.949 5.362) 11.257 12.314 ( -13.563 -7.831 0.589) 15.672 13.146 ( -16.558 -9.560 -1.695) 19.195 15.164 ( 3.112 1.797 -0.152) 3.596 16.403 ( 5.196 3.000 6.354) 8.739 17.436 ( 4.597 2.654 -8.082) 9.669 18.964 ( 0.884 0.511 -0.025) 1.021 19.352 ( 0.903 0.521 -1.121) 1.531 39.267 ( -0.089 -0.051 0.019) 0.105 62.545 ( -17.583 -10.151 -0.154) 20.304 ======================= Grid point 6 (7/162) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( 11.227 6.482 -0.832) 12.991 2.873 ( 17.592 10.157 -1.801) 20.393 3.808 ( 7.252 4.187 0.596) 8.395 4.095 ( -7.552 -4.360 -4.025) 9.605 5.393 ( 8.885 5.130 3.842) 10.956 5.553 ( 18.298 10.564 2.357) 21.259 6.188 ( 2.707 1.563 0.734) 3.211 6.858 ( -7.947 -4.588 7.489) 11.844 6.980 ( 2.892 1.669 -1.150) 3.531 7.329 ( 9.223 5.325 12.146) 16.154 7.788 ( -1.783 -1.029 -18.115) 18.231 11.766 ( -5.009 -2.892 6.310) 8.559 12.019 ( -11.732 -6.774 0.269) 13.550 12.795 ( -13.718 -7.920 -3.449) 16.211 15.236 ( 3.057 1.765 0.056) 3.530 16.486 ( 2.270 1.311 3.715) 4.547 17.530 ( 3.583 2.069 -4.551) 6.151 18.982 ( 0.701 0.405 -0.038) 0.810 19.375 ( 0.994 0.574 -0.755) 1.374 39.267 ( 0.073 0.042 0.024) 0.088 62.194 ( -12.829 -7.407 -0.150) 14.814 ======================= Grid point 7 (8/162) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.783 ( 5.839 3.371 -0.441) 6.757 3.237 ( 14.153 8.171 -1.814) 16.443 3.877 ( -10.554 -6.094 -0.234) 12.189 3.940 ( 4.033 2.329 0.306) 4.667 5.551 ( 4.587 2.648 1.692) 5.560 5.884 ( 10.112 5.838 0.984) 11.717 6.239 ( 1.589 0.917 0.385) 1.875 6.715 ( -4.321 -2.495 4.600) 6.787 7.031 ( 1.538 0.888 -0.595) 1.873 7.515 ( 6.682 3.858 14.711) 16.612 7.749 ( -1.779 -1.027 -19.063) 19.173 11.685 ( -2.142 -1.237 4.732) 5.339 11.801 ( -6.860 -3.961 0.092) 7.922 12.539 ( -8.163 -4.713 -3.065) 9.912 15.295 ( 1.871 1.080 0.081) 2.162 16.518 ( 0.738 0.426 1.628) 1.838 17.595 ( 1.997 1.153 -1.912) 2.995 18.995 ( 0.389 0.224 -0.028) 0.450 19.394 ( 0.637 0.368 -0.369) 0.823 39.269 ( 0.081 0.047 0.017) 0.096 61.968 ( -6.726 -3.883 -0.092) 7.767 ======================= Grid point 8 (9/162) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.850 ( 0.000 0.000 -0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.690 ( 0.000 0.000 0.000) 0.000 3.987 ( 0.000 0.000 -0.000) 0.000 5.602 ( 0.000 0.000 0.000) 0.000 6.001 ( 0.000 0.000 -0.000) 0.000 6.257 ( 0.000 0.000 -0.000) 0.000 6.665 ( 0.000 0.000 -0.000) 0.000 7.049 ( 0.000 0.000 0.000) 0.000 7.607 ( 0.000 0.000 -0.000) 0.000 7.716 ( 0.000 0.000 0.000) 0.000 11.662 ( 0.000 0.000 0.000) 0.000 11.720 ( 0.000 0.000 0.000) 0.000 12.442 ( 0.000 0.000 -0.000) 0.000 15.317 ( 0.000 0.000 -0.000) 0.000 16.526 ( 0.000 0.000 -0.000) 0.000 17.619 ( 0.000 0.000 0.000) 0.000 18.999 ( 0.000 0.000 0.000) 0.000 19.402 ( 0.000 0.000 -0.000) 0.000 39.270 ( 0.000 0.000 -0.000) 0.000 61.891 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/162) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 12.454 21.570 0.000) 24.907 0.858 ( 12.710 22.015 0.000) 25.421 1.746 ( 24.588 42.588 0.000) 49.177 2.989 ( 3.748 6.492 0.000) 7.497 3.317 ( 11.600 20.092 0.000) 23.200 5.617 ( -3.742 -6.481 0.000) 7.483 5.923 ( 0.937 1.622 0.000) 1.873 6.588 ( 1.615 2.797 0.000) 3.230 6.602 ( 1.856 3.215 0.000) 3.712 7.500 ( -1.477 -2.558 0.000) 2.954 7.917 ( 1.037 1.796 0.000) 2.073 13.068 ( -7.034 -12.183 0.000) 14.067 13.090 ( -7.183 -12.442 0.000) 14.367 14.374 ( -7.960 -13.787 0.000) 15.919 15.055 ( -0.919 -1.591 0.000) 1.837 15.581 ( 10.339 17.907 0.000) 20.677 16.978 ( 3.425 5.931 0.000) 6.849 18.903 ( 0.342 0.592 0.000) 0.683 19.341 ( -0.235 -0.407 0.000) 0.470 39.308 ( -0.455 -0.788 0.000) 0.910 63.952 ( -8.253 -14.294 0.000) 16.505 ======================= Grid point 19 (11/162) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 18.626 20.480 -1.430) 27.720 1.308 ( 14.429 21.129 -1.471) 25.627 2.612 ( 30.873 33.449 -0.281) 45.520 3.145 ( 5.290 9.294 0.525) 10.707 3.786 ( 19.028 19.179 0.329) 27.019 5.458 ( -6.359 -7.305 0.970) 9.733 5.965 ( 1.691 2.283 0.725) 2.932 6.669 ( 3.749 4.116 0.746) 5.617 6.683 ( 3.253 4.269 0.007) 5.367 7.430 ( -3.173 -3.654 -2.437) 5.418 7.939 ( 0.168 -0.219 2.509) 2.524 12.661 ( -14.328 -16.964 0.526) 22.211 12.953 ( -6.314 -5.784 0.741) 8.595 14.053 ( -11.890 -15.421 2.043) 19.580 15.041 ( 1.232 -1.792 -0.469) 2.225 15.931 ( 9.078 17.607 5.868) 20.660 17.104 ( 5.564 3.217 -7.721) 10.046 18.918 ( 0.561 0.859 0.021) 1.026 19.333 ( -0.165 -0.359 -0.728) 0.828 39.291 ( -0.595 -0.702 -0.000) 0.920 63.601 ( -14.191 -16.387 -0.010) 21.678 ======================= Grid point 20 (12/162) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 20.394 18.380 -1.685) 27.506 1.761 ( 14.087 20.309 -1.318) 24.752 3.334 ( 8.969 10.664 0.712) 13.953 3.439 ( 26.322 24.894 -3.669) 36.414 4.315 ( 21.230 16.513 1.342) 26.929 5.274 ( -6.409 -6.131 3.303) 9.465 6.025 ( 2.261 2.788 1.017) 3.731 6.776 ( 3.396 4.650 -1.453) 5.939 6.816 ( 6.496 5.732 4.143) 9.603 7.316 ( -5.340 -4.692 -1.593) 7.285 7.913 ( -1.485 -2.528 0.366) 2.955 12.281 ( -12.164 -13.035 2.023) 17.943 12.747 ( -10.286 -6.953 0.870) 12.446 13.678 ( -13.635 -15.475 1.438) 20.675 15.063 ( 2.664 -0.401 -0.483) 2.737 16.223 ( 5.528 15.308 7.983) 18.128 17.226 ( 6.634 0.143 -10.301) 12.253 18.938 ( 0.641 1.125 0.013) 1.295 19.330 ( 0.258 -0.156 -1.060) 1.102 39.276 ( -0.435 -0.477 0.003) 0.646 63.165 ( -16.961 -16.333 -0.060) 23.547 ======================= Grid point 21 (13/162) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( 12.009 18.855 -0.951) 22.375 2.216 ( 19.772 15.495 -1.592) 25.170 3.559 ( 6.832 9.880 0.906) 12.046 4.029 ( 15.419 13.376 -8.756) 22.211 4.829 ( 21.392 13.500 3.846) 25.586 5.169 ( 0.142 -0.554 5.768) 5.796 6.095 ( 2.531 2.986 0.999) 4.039 6.875 ( 2.780 4.159 -1.492) 5.220 7.007 ( 8.325 6.339 8.720) 13.621 7.157 ( -7.347 -4.623 0.764) 8.714 7.850 ( -1.884 -3.416 -6.550) 7.624 11.992 ( -8.359 -9.610 3.867) 13.311 12.471 ( -13.069 -7.541 0.639) 15.102 13.289 ( -13.997 -14.589 -0.516) 20.224 15.124 ( 3.600 1.621 -0.207) 3.954 16.417 ( 1.595 11.513 7.230) 13.688 17.337 ( 7.213 -1.572 -9.080) 11.702 18.961 ( 0.566 1.343 -0.008) 1.457 19.339 ( 0.834 0.048 -1.052) 1.343 39.268 ( -0.151 -0.267 0.012) 0.307 62.719 ( -16.560 -14.411 -0.117) 21.952 ======================= Grid point 22 (14/162) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.535 ( 8.386 16.410 -0.692) 18.441 2.677 ( 17.742 12.409 -1.496) 21.703 3.756 ( 5.624 7.320 0.857) 9.271 4.186 ( -3.574 2.449 -6.901) 8.148 5.280 ( 10.955 5.180 8.470) 14.784 5.325 ( 18.589 10.589 -0.350) 21.396 6.167 ( 2.363 2.744 0.837) 3.717 6.901 ( -3.478 -4.700 3.601) 6.867 7.019 ( -2.820 3.742 3.221) 5.686 7.229 ( 8.896 6.339 8.147) 13.628 7.794 ( -1.040 -2.668 -14.278) 14.562 11.799 ( -4.722 -6.998 5.439) 10.043 12.168 ( -13.200 -6.908 0.346) 14.902 12.920 ( -12.735 -12.912 -2.512) 18.309 15.212 ( 3.333 3.489 0.049) 4.825 16.512 ( -0.935 7.094 4.818) 8.626 17.442 ( 6.869 -1.887 -5.928) 9.267 18.983 ( 0.333 1.465 -0.027) 1.502 19.358 ( 1.215 0.059 -0.824) 1.469 39.265 ( 0.086 -0.165 0.021) 0.187 62.330 ( -13.535 -11.176 -0.142) 17.554 ======================= Grid point 23 (15/162) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.786 ( 3.646 13.164 -0.471) 13.667 3.067 ( 15.081 9.212 -1.487) 17.735 3.857 ( 0.854 -1.996 0.557) 2.242 4.096 ( -8.396 7.461 -2.203) 11.446 5.477 ( 7.300 3.276 2.539) 8.395 5.720 ( 15.261 6.000 1.457) 16.463 6.226 ( 1.681 2.084 0.597) 2.743 6.751 ( -4.922 -5.646 5.680) 9.400 7.058 ( -0.491 5.501 -0.090) 5.524 7.431 ( 7.752 4.645 12.238) 15.213 7.760 ( -0.766 -1.512 -18.038) 18.118 11.687 ( -1.674 -4.841 5.463) 7.489 11.905 ( -10.050 -4.720 0.125) 11.104 12.613 ( -9.028 -10.175 -3.288) 13.995 15.297 ( 1.647 4.586 0.134) 4.875 16.540 ( -1.515 3.602 2.474) 4.625 17.529 ( 5.329 -2.067 -2.970) 6.441 19.000 ( -0.031 1.456 -0.029) 1.457 19.379 ( 1.179 -0.180 -0.502) 1.294 39.266 ( 0.194 -0.173 0.020) 0.261 62.046 ( -8.636 -7.249 -0.116) 11.276 ======================= Grid point 24 (16/162) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.916 ( -1.763 9.672 -0.175) 9.833 3.366 ( 10.732 4.143 -1.140) 11.560 3.740 ( -6.259 -5.245 0.608) 8.189 4.093 ( -5.248 11.255 -0.238) 12.421 5.581 ( 2.688 0.454 0.818) 2.846 5.940 ( 6.647 -0.175 0.420) 6.662 6.262 ( 0.419 1.242 0.240) 1.333 6.653 ( -0.942 -3.392 2.183) 4.142 7.091 ( -1.699 4.640 -0.100) 4.942 7.571 ( 4.348 1.401 10.031) 11.022 7.730 ( -1.349 -0.455 -12.431) 12.512 11.640 ( 0.607 -3.079 2.512) 4.020 11.750 ( -4.087 -1.223 -0.012) 4.266 12.431 ( -2.219 -6.037 -1.642) 6.638 15.350 ( -0.932 4.460 0.064) 4.556 16.543 ( -1.124 1.875 0.740) 2.308 17.578 ( 3.123 -2.824 -0.866) 4.299 19.010 ( -0.469 1.312 -0.012) 1.394 19.392 ( 0.747 -0.567 -0.166) 0.952 39.268 ( 0.183 -0.232 0.009) 0.296 61.897 ( -2.576 -3.167 -0.044) 4.082 ======================= Grid point 35 (17/162) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 13.638 23.621 0.000) 27.276 1.752 ( 13.283 23.007 0.000) 26.567 3.265 ( 15.308 26.515 0.000) 30.617 3.380 ( 10.771 18.657 0.000) 21.543 4.204 ( 12.881 22.310 0.000) 25.761 5.300 ( -4.667 -8.083 0.000) 9.334 6.020 ( 1.834 3.177 0.000) 3.668 6.779 ( 3.988 6.908 0.000) 7.977 6.780 ( 3.170 5.490 0.000) 6.339 7.339 ( -3.201 -5.545 0.000) 6.402 7.911 ( -1.503 -2.603 0.000) 3.005 12.321 ( -9.602 -16.631 0.000) 19.204 12.806 ( -5.305 -9.189 0.000) 10.610 13.714 ( -10.546 -18.266 0.000) 21.092 15.032 ( 0.585 1.013 0.000) 1.170 16.272 ( 9.187 15.912 0.000) 18.374 17.154 ( 1.132 1.960 0.000) 2.263 18.939 ( 0.721 1.249 0.000) 1.442 19.327 ( -0.093 -0.161 0.000) 0.186 39.278 ( -0.365 -0.631 0.000) 0.729 63.231 ( -11.755 -20.360 0.000) 23.510 ======================= Grid point 36 (18/162) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 15.611 19.759 -0.646) 25.190 2.199 ( 11.719 22.990 -0.295) 25.807 3.552 ( 6.475 10.744 0.438) 12.552 3.926 ( 16.398 23.017 -3.741) 28.508 4.648 ( 15.907 16.690 1.705) 23.119 5.172 ( -2.218 -3.237 2.206) 4.501 6.088 ( 2.149 3.441 0.424) 4.080 6.884 ( 2.209 5.591 -1.237) 6.138 6.944 ( 6.637 7.244 3.753) 10.517 7.214 ( -4.806 -5.300 -0.002) 7.154 7.843 ( -2.023 -4.209 -1.906) 5.044 12.021 ( -8.049 -12.650 1.400) 15.059 12.588 ( -9.342 -9.215 0.284) 13.125 13.343 ( -11.487 -17.781 0.009) 21.169 15.083 ( 3.120 2.613 -0.094) 4.071 16.535 ( 2.739 15.350 4.561) 16.246 17.193 ( 4.657 -3.186 -5.396) 7.808 18.966 ( 0.721 1.654 0.001) 1.805 19.328 ( 0.370 -0.050 -0.443) 0.580 39.267 ( -0.222 -0.399 0.004) 0.457 62.818 ( -13.484 -18.208 -0.043) 22.657 ======================= Grid point 37 (19/162) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( 15.227 15.469 -0.978) 21.728 2.597 ( 8.339 22.186 -0.019) 23.702 3.741 ( 4.813 6.881 0.591) 8.418 4.265 ( 2.477 11.459 -6.939) 13.624 5.075 ( 17.637 10.694 6.133) 21.518 5.215 ( 6.465 5.600 1.108) 8.624 6.158 ( 2.116 3.101 0.598) 3.801 6.920 ( -2.584 -2.010 1.018) 3.429 7.094 ( -0.993 3.141 9.108) 9.686 7.158 ( 6.006 6.056 -1.794) 8.716 7.776 ( -0.876 -3.662 -7.826) 8.685 11.798 ( -5.083 -9.554 3.107) 11.259 12.314 ( -11.852 -8.313 0.248) 14.479 12.976 ( -11.137 -16.597 -1.173) 20.021 15.185 ( 4.311 4.760 0.059) 6.422 16.657 ( -4.139 12.022 5.336) 13.789 17.266 ( 8.725 -5.265 -6.201) 11.929 18.995 ( 0.464 2.044 -0.006) 2.096 19.338 ( 0.900 -0.166 -0.559) 1.072 39.262 ( -0.017 -0.285 0.012) 0.286 62.428 ( -12.471 -14.623 -0.086) 19.219 ======================= Grid point 38 (20/162) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.878 ( 7.212 14.936 -1.504) 16.654 2.938 ( 9.882 16.391 0.680) 19.152 3.828 ( 1.290 -0.941 0.301) 1.625 4.323 ( -6.112 12.323 -4.089) 14.350 5.373 ( 9.135 4.178 4.227) 10.898 5.507 ( 16.002 7.327 0.636) 17.611 6.218 ( 1.789 2.201 0.627) 2.905 6.782 ( -5.785 -6.477 4.693) 9.871 7.135 ( -0.766 6.995 1.692) 7.237 7.348 ( 7.519 5.344 6.458) 11.260 7.745 ( 0.317 -1.868 -12.978) 13.116 11.657 ( -1.978 -6.910 4.259) 8.355 12.038 ( -11.236 -6.263 0.103) 12.864 12.645 ( -9.016 -14.588 -2.317) 17.305 15.312 ( 3.404 6.687 0.188) 7.506 16.656 ( -6.019 6.975 3.194) 9.751 17.372 ( 8.788 -4.805 -3.768) 10.701 19.021 ( -0.020 2.315 -0.012) 2.315 19.354 ( 1.220 -0.547 -0.453) 1.412 39.261 ( 0.148 -0.300 0.016) 0.335 62.114 ( -9.272 -10.330 -0.096) 13.881 ======================= Grid point 39 (21/162) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.078 ( -1.053 15.180 -0.848) 15.240 3.236 ( 9.872 8.063 0.302) 12.750 3.773 ( -3.294 -4.685 0.121) 5.729 4.349 ( -7.516 16.082 -1.429) 17.809 5.522 ( 5.056 1.248 1.461) 5.409 5.788 ( 10.971 0.869 0.738) 11.030 6.261 ( 1.160 1.261 0.483) 1.781 6.643 ( -2.993 -5.204 3.283) 6.843 7.181 ( -1.953 6.628 0.551) 6.932 7.503 ( 5.536 2.499 8.009) 10.052 7.739 ( -0.032 -0.483 -12.364) 12.374 11.590 ( 0.548 -4.411 3.530) 5.676 11.828 ( -7.185 -3.131 -0.071) 7.837 12.398 ( -4.051 -11.413 -2.158) 12.301 15.419 ( 0.391 7.466 0.156) 7.478 16.615 ( -4.433 3.908 1.329) 6.057 17.456 ( 6.418 -5.057 -1.587) 8.324 19.039 ( -0.638 2.374 -0.010) 2.458 19.367 ( 1.189 -1.047 -0.241) 1.603 39.261 ( 0.233 -0.373 0.012) 0.440 61.914 ( -4.517 -5.993 -0.062) 7.505 ======================= Grid point 40 (22/162) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.144 ( -7.281 12.612 -0.000) 14.563 3.386 ( 0.975 -1.688 0.000) 1.950 3.694 ( -0.178 0.309 0.000) 0.356 4.367 ( -9.124 15.803 0.000) 18.247 5.571 ( 0.844 -1.462 -0.000) 1.688 5.887 ( 2.821 -4.885 0.000) 5.641 6.279 ( -0.200 0.347 0.000) 0.400 6.590 ( 1.653 -2.863 0.000) 3.306 7.198 ( -3.357 5.814 -0.000) 6.713 7.568 ( 0.740 -1.281 0.000) 1.480 7.734 ( -0.226 0.392 -0.000) 0.453 11.576 ( 1.748 -3.027 -0.000) 3.496 11.748 ( -0.484 0.838 -0.000) 0.968 12.303 ( 3.936 -6.817 0.000) 7.872 15.461 ( -3.624 6.277 -0.000) 7.248 16.595 ( -2.117 3.666 0.000) 4.234 17.487 ( 3.625 -6.278 -0.000) 7.250 19.045 ( -1.254 2.173 0.000) 2.509 19.372 ( 0.832 -1.441 0.000) 1.663 39.261 ( 0.242 -0.419 0.000) 0.484 61.845 ( 1.227 -2.125 -0.000) 2.454 ======================= Grid point 53 (23/162) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.469 ( 10.914 18.904 0.000) 21.829 2.645 ( 12.410 21.494 0.000) 24.820 3.730 ( 3.766 6.523 0.000) 7.533 4.309 ( 8.478 14.684 0.000) 16.955 4.964 ( 8.770 15.190 0.000) 17.540 5.189 ( 3.227 5.590 0.000) 6.455 6.155 ( 1.840 3.188 0.000) 3.681 6.936 ( -1.369 -2.371 0.000) 2.738 7.104 ( 4.952 8.577 0.000) 9.904 7.151 ( 0.450 0.779 0.000) 0.899 7.763 ( -1.960 -3.395 0.000) 3.920 11.793 ( -5.826 -10.090 0.000) 11.651 12.381 ( -6.675 -11.561 0.000) 13.349 12.987 ( -10.365 -17.953 0.000) 20.731 15.170 ( 3.498 6.059 0.000) 6.996 16.801 ( 6.011 10.411 0.000) 12.022 17.119 ( -1.903 -3.297 0.000) 3.807 19.002 ( 1.113 1.927 0.000) 2.225 19.329 ( 0.073 0.127 0.000) 0.146 39.261 ( -0.159 -0.275 0.000) 0.318 62.463 ( -9.884 -17.120 0.000) 19.768 ======================= Grid point 54 (24/162) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.819 ( 10.637 13.952 -0.517) 17.552 3.034 ( 7.764 21.377 0.489) 22.749 3.795 ( 0.840 -1.125 -0.090) 1.407 4.516 ( 0.520 13.732 -2.810) 14.026 5.248 ( 10.411 7.425 3.649) 13.298 5.372 ( 8.496 8.679 -0.618) 12.161 6.210 ( 1.512 2.049 0.273) 2.561 6.813 ( -5.334 -7.260 1.867) 9.200 7.210 ( 0.508 7.184 2.689) 7.687 7.281 ( 6.576 5.711 0.202) 8.712 7.722 ( 0.054 -1.519 -4.821) 5.055 11.629 ( -3.195 -7.168 1.598) 8.009 12.141 ( -8.800 -9.051 0.042) 12.624 12.643 ( -9.289 -16.831 -0.807) 19.241 15.313 ( 4.713 7.934 0.095) 9.229 16.872 ( -8.957 9.236 3.686) 13.383 17.143 ( 10.653 -6.686 -3.953) 13.184 19.040 ( 0.724 2.465 0.002) 2.569 19.332 ( 0.485 -0.446 -0.187) 0.685 39.256 ( -0.032 -0.292 0.006) 0.294 62.154 ( -8.522 -12.640 -0.037) 15.245 ======================= Grid point 55 (25/162) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.104 ( 8.868 9.661 -1.399) 13.189 3.315 ( 0.951 18.926 2.015) 19.057 3.759 ( -0.646 -4.694 -0.682) 4.787 4.631 ( -4.736 17.222 -2.212) 17.998 5.441 ( 6.370 2.677 2.196) 7.250 5.607 ( 10.831 2.681 0.329) 11.163 6.249 ( 1.380 0.969 0.411) 1.735 6.651 ( -4.633 -6.715 2.501) 8.533 7.278 ( -1.120 7.169 1.443) 7.398 7.435 ( 5.759 3.534 3.282) 7.512 7.725 ( 0.875 -0.423 -7.671) 7.732 11.544 ( -0.292 -3.946 2.490) 4.675 11.919 ( -7.943 -5.639 -0.060) 9.741 12.349 ( -5.898 -15.038 -1.446) 16.218 15.470 ( 3.221 8.878 0.156) 9.445 16.776 ( -8.818 5.018 1.739) 10.294 17.264 ( 9.373 -5.895 -1.977) 11.248 19.073 ( -0.083 2.902 0.004) 2.903 19.336 ( 0.885 -1.249 -0.181) 1.542 39.254 ( 0.100 -0.375 0.008) 0.388 61.930 ( -5.427 -8.106 -0.044) 9.756 ======================= Grid point 56 (26/162) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.311 ( 5.477 6.871 -2.657) 9.180 3.413 ( -6.229 9.403 3.551) 11.825 3.716 ( -1.162 0.278 -0.880) 1.484 4.693 ( -8.456 17.931 -0.790) 19.841 5.528 ( 2.721 -0.491 0.625) 2.835 5.758 ( 6.779 -3.748 0.284) 7.751 6.277 ( 0.806 0.458 0.241) 0.958 6.543 ( -0.716 -4.948 1.040) 5.107 7.312 ( -2.760 6.434 0.480) 7.017 7.536 ( 2.726 1.154 2.587) 3.931 7.731 ( 0.467 -0.771 -4.432) 4.523 11.530 ( 0.991 -1.242 1.450) 2.152 11.778 ( -3.529 -1.991 -0.162) 4.056 12.167 ( 0.891 -11.714 -0.846) 11.779 15.577 ( -1.095 7.936 0.077) 8.012 16.699 ( -5.284 4.715 0.489) 7.099 17.333 ( 6.247 -7.244 -0.579) 9.584 19.092 ( -1.119 2.968 0.002) 3.172 19.338 ( 1.134 -1.872 -0.071) 2.190 39.252 ( 0.209 -0.429 0.004) 0.477 61.813 ( -1.077 -4.134 -0.019) 4.272 ======================= Grid point 70 (27/162) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.073 ( 6.675 11.562 0.000) 13.350 3.420 ( 9.727 16.848 0.000) 19.454 3.729 ( -2.668 -4.620 0.000) 5.335 4.779 ( 6.919 11.984 0.000) 13.838 5.383 ( 3.512 6.083 0.000) 7.023 5.521 ( 3.521 6.098 0.000) 7.042 6.241 ( 0.696 1.206 0.000) 1.393 6.660 ( -4.519 -7.826 0.000) 9.037 7.345 ( 3.227 5.588 0.000) 6.453 7.384 ( 2.961 5.129 0.000) 5.922 7.713 ( 0.092 0.160 0.000) 0.184 11.527 ( -1.684 -2.918 0.000) 3.369 11.965 ( -4.858 -8.414 0.000) 9.716 12.321 ( -8.818 -15.272 0.000) 17.635 15.485 ( 5.169 8.953 0.000) 10.338 16.959 ( -2.122 -3.675 0.000) 4.244 17.072 ( 1.758 3.045 0.000) 3.516 19.090 ( 1.424 2.467 0.000) 2.849 19.320 ( -0.439 -0.760 0.000) 0.878 39.251 ( -0.150 -0.259 0.000) 0.300 61.937 ( -5.268 -9.125 0.000) 10.537 ======================= Grid point 71 (28/162) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.275 ( 5.737 7.625 -0.665) 9.565 3.593 ( -5.743 2.510 2.677) 6.815 3.719 ( 5.006 6.678 -1.962) 8.574 4.966 ( -1.605 15.900 -0.934) 16.008 5.478 ( 3.112 1.070 0.975) 3.432 5.613 ( 4.890 -2.053 -0.011) 5.303 6.266 ( 1.087 1.084 0.150) 1.542 6.518 ( -3.099 -6.589 0.576) 7.304 7.415 ( -1.505 6.605 0.508) 6.793 7.493 ( 4.559 2.361 1.201) 5.273 7.710 ( 0.120 -1.481 -2.498) 2.906 11.515 ( 0.984 1.217 0.883) 1.797 11.820 ( -4.427 -4.178 -0.100) 6.088 12.058 ( -3.976 -14.106 -0.528) 14.666 15.643 ( 2.656 8.001 0.050) 8.431 16.858 ( -7.176 3.504 0.615) 8.009 17.147 ( 6.617 -5.745 -0.672) 8.789 19.134 ( 0.238 3.130 0.007) 3.139 19.304 ( 0.214 -1.955 -0.043) 1.967 39.247 ( 0.002 -0.319 0.002) 0.319 61.798 ( -2.540 -5.088 -0.010) 5.687 ======================= Grid point 72 (29/162) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.391 ( -1.134 1.964 -0.000) 2.268 3.515 ( -0.905 1.567 0.000) 1.809 3.808 ( -3.904 6.763 0.000) 7.809 5.032 ( -8.926 15.459 0.000) 17.851 5.509 ( 0.711 -1.231 0.000) 1.422 5.646 ( 4.145 -7.179 -0.000) 8.289 6.288 ( -0.487 0.844 0.000) 0.975 6.450 ( 2.414 -4.180 -0.000) 4.827 7.434 ( -3.349 5.801 -0.000) 6.698 7.553 ( -0.272 0.471 0.000) 0.543 7.697 ( 1.485 -2.573 0.000) 2.971 11.546 ( -1.515 2.624 -0.000) 3.030 11.750 ( 0.356 -0.617 -0.000) 0.713 11.945 ( 5.892 -10.206 0.000) 11.784 15.710 ( -2.886 4.998 -0.000) 5.771 16.811 ( -3.837 6.645 -0.000) 7.674 17.175 ( 4.886 -8.463 0.000) 9.772 19.153 ( -1.720 2.979 0.000) 3.439 19.295 ( 1.362 -2.359 -0.000) 2.724 39.245 ( 0.165 -0.286 -0.000) 0.330 61.751 ( 1.198 -2.074 -0.000) 2.395 ======================= Grid point 88 (30/162) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.407 ( 3.256 5.640 0.000) 6.512 3.528 ( -2.688 -4.655 0.000) 5.375 3.887 ( 3.055 5.291 0.000) 6.110 5.228 ( 5.317 9.210 0.000) 10.634 5.489 ( 0.201 0.348 0.000) 0.402 5.538 ( -2.589 -4.484 0.000) 5.177 6.303 ( 1.512 2.619 0.000) 3.024 6.400 ( -2.856 -4.947 0.000) 5.713 7.518 ( 0.967 1.674 0.000) 1.933 7.546 ( 2.666 4.618 0.000) 5.333 7.658 ( -2.075 -3.594 0.000) 4.150 11.592 ( 3.501 6.063 0.000) 7.001 11.760 ( -1.123 -1.944 0.000) 2.245 11.807 ( -5.900 -10.219 0.000) 11.799 15.761 ( 1.907 3.302 0.000) 3.813 16.923 ( 1.667 2.888 0.000) 3.335 17.044 ( -2.350 -4.071 0.000) 4.700 19.193 ( 1.539 2.665 0.000) 3.078 19.261 ( -1.293 -2.240 0.000) 2.586 39.242 ( -0.073 -0.126 0.000) 0.145 61.731 ( -0.996 -1.725 0.000) 1.992 ======================= Grid point 271 (31/162) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 153 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.243 ( 0.000 0.000 10.827) 10.827 0.243 ( 0.000 -0.000 10.827) 10.827 1.234 ( 0.000 0.000 58.616) 58.616 2.844 ( 0.000 0.000 -1.280) 1.280 2.844 ( 0.000 0.000 -1.280) 1.280 5.502 ( -0.000 -0.000 -23.191) 23.191 5.888 ( 0.000 -0.000 -0.325) 0.325 5.888 ( 0.000 0.000 -0.325) 0.325 6.538 ( 0.000 -0.000 0.077) 0.077 6.538 ( 0.000 -0.000 0.077) 0.077 9.806 ( 0.000 -0.000 5.724) 5.724 13.175 ( 0.000 -0.000 0.747) 0.747 13.175 ( 0.000 -0.000 0.747) 0.747 14.680 ( 0.000 -0.000 0.588) 0.588 15.101 ( 0.000 0.000 -0.295) 0.295 15.101 ( 0.000 -0.000 -0.295) 0.295 16.811 ( 0.000 0.000 0.646) 0.646 18.890 ( 0.000 0.000 -0.099) 0.099 18.890 ( 0.000 -0.000 -0.099) 0.099 39.327 ( -0.000 0.000 0.070) 0.070 66.972 ( 0.000 0.000 0.015) 0.015 ======================= Grid point 272 (32/162) ======================= q-point: ( 0.06 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 19.531 11.276 4.720) 23.041 0.860 ( 22.556 13.023 16.068) 30.603 1.394 ( 19.657 11.349 39.188) 45.287 2.893 ( 3.690 2.130 -1.019) 4.381 3.031 ( 15.663 9.043 0.042) 18.086 5.467 ( -2.869 -1.657 -22.105) 22.352 5.909 ( 1.272 0.734 -0.071) 1.470 6.191 ( 13.593 7.848 -20.112) 25.512 6.546 ( 1.395 0.805 -0.206) 1.624 6.797 ( 21.736 12.549 -4.280) 25.461 9.134 ( -38.521 -22.240 32.856) 55.299 13.157 ( -2.267 -1.309 0.988) 2.798 13.302 ( -1.484 -0.857 -2.755) 3.244 14.693 ( -11.879 -6.858 5.353) 14.724 15.083 ( -0.973 -0.562 -0.470) 1.218 15.196 ( 22.293 12.871 -9.429) 27.415 16.763 ( -3.177 -1.834 -0.274) 3.678 18.894 ( 0.348 0.201 -0.079) 0.410 19.063 ( 9.063 5.233 -9.837) 14.362 39.299 ( -1.679 -0.969 -0.585) 2.025 65.807 ( -65.600 -37.874 62.293) 98.072 ======================= Grid point 273 (33/162) ======================= q-point: ( 0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 21.236 12.261 3.391) 24.755 1.197 ( 13.281 7.668 28.854) 32.676 2.108 ( 36.035 20.805 7.386) 42.260 3.011 ( 6.538 3.774 -0.936) 7.607 3.493 ( 23.465 13.548 2.666) 27.226 5.381 ( -4.287 -2.475 -18.432) 19.085 5.945 ( 1.920 1.108 -0.037) 2.217 6.407 ( 7.776 4.489 -15.918) 18.275 6.599 ( 3.163 1.826 -0.156) 3.655 7.290 ( 17.237 9.952 -3.650) 20.236 8.420 ( -23.565 -13.605 24.827) 36.835 13.053 ( -16.866 -9.737 7.830) 20.990 13.066 ( -5.805 -3.352 0.822) 6.753 14.324 ( -17.549 -10.132 -1.858) 20.349 15.063 ( -0.572 -0.330 -0.315) 0.732 15.798 ( 25.047 14.461 1.492) 28.960 16.735 ( 1.182 0.682 -9.262) 9.362 18.906 ( 0.621 0.358 -0.059) 0.719 19.202 ( 3.636 2.099 -8.076) 9.102 39.269 ( -0.915 -0.528 -2.113) 2.363 64.609 ( -41.029 -23.688 51.130) 69.705 ======================= Grid point 274 (34/162) ======================= q-point: ( 0.19 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 20.428 11.794 2.914) 23.768 1.560 ( 18.175 10.493 18.691) 28.103 2.906 ( 32.520 18.775 -2.833) 37.657 3.187 ( 8.772 5.065 -0.824) 10.163 4.060 ( 25.371 14.648 4.090) 29.580 5.289 ( -3.304 -1.907 -11.515) 12.130 5.996 ( 2.481 1.432 -0.189) 2.871 6.591 ( 8.435 4.870 -12.743) 16.039 6.686 ( 4.254 2.456 0.093) 4.913 7.509 ( 1.105 0.638 11.011) 11.084 8.045 ( -9.111 -5.260 5.835) 12.030 12.637 ( -18.030 -10.410 9.102) 22.722 12.889 ( -9.668 -5.582 0.428) 11.172 13.914 ( -18.160 -10.485 -5.325) 21.635 15.064 ( 0.758 0.437 0.021) 0.875 16.266 ( 15.210 8.781 15.666) 23.535 16.822 ( 6.511 3.759 -18.966) 20.402 18.922 ( 0.812 0.469 -0.051) 0.939 19.259 ( 1.765 1.019 -4.497) 4.937 39.255 ( -0.283 -0.164 -2.232) 2.256 63.802 ( -31.101 -17.956 28.542) 45.873 ======================= Grid point 275 (35/162) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 18.370 10.606 1.997) 21.306 2.002 ( 19.792 11.427 9.375) 24.703 3.403 ( 9.838 5.680 -0.525) 11.372 3.549 ( 22.656 13.081 -9.731) 27.913 4.625 ( 23.366 13.490 3.373) 27.191 5.260 ( 1.635 0.944 -1.276) 2.278 6.058 ( 2.896 1.672 -0.388) 3.367 6.786 ( 8.074 4.662 -12.498) 15.592 6.788 ( 4.529 2.615 0.318) 5.239 7.412 ( -6.044 -3.490 11.258) 13.246 7.928 ( -4.050 -2.338 4.718) 6.643 12.267 ( -13.924 -8.039 5.648) 17.041 12.630 ( -12.724 -7.346 0.142) 14.693 13.498 ( -18.076 -10.436 -4.710) 21.397 15.100 ( 2.295 1.325 0.248) 2.661 16.493 ( 5.534 3.195 14.473) 15.821 17.023 ( 10.254 5.920 -15.571) 19.561 18.942 ( 0.898 0.519 -0.059) 1.039 19.295 ( 1.566 0.904 -2.102) 2.772 39.255 ( 0.186 0.107 -1.438) 1.454 63.152 ( -25.953 -14.984 14.369) 33.235 ======================= Grid point 276 (36/162) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( 15.158 8.751 0.724) 17.518 2.443 ( 18.395 10.620 2.821) 21.427 3.626 ( 9.343 5.394 -0.084) 10.788 3.906 ( 8.313 4.800 -11.608) 15.063 5.100 ( 17.421 10.058 -0.537) 20.124 5.399 ( 10.786 6.227 8.839) 15.273 6.126 ( 2.987 1.724 -0.517) 3.487 6.888 ( 4.087 2.360 0.389) 4.735 6.909 ( 1.470 0.849 -13.221) 13.329 7.356 ( 2.648 1.529 6.337) 7.036 7.799 ( -7.120 -4.111 9.323) 12.430 12.004 ( -9.252 -5.342 2.019) 10.873 12.323 ( -13.663 -7.888 0.174) 15.777 13.098 ( -16.538 -9.548 -2.494) 19.258 15.164 ( 3.169 1.830 0.192) 3.664 16.565 ( 1.460 0.843 7.747) 7.928 17.249 ( 8.890 5.133 -8.237) 13.161 18.962 ( 0.861 0.497 -0.080) 0.997 19.333 ( 1.691 0.976 -0.564) 2.033 39.262 ( 0.425 0.245 -0.424) 0.648 62.617 ( -20.610 -11.899 6.323) 24.624 ======================= Grid point 277 (37/162) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.572 ( 10.883 6.283 -0.492) 12.576 2.833 ( 15.614 9.015 -1.985) 18.139 3.819 ( 7.288 4.207 0.320) 8.421 3.962 ( -2.197 -1.269 -6.998) 7.444 5.415 ( 10.562 6.098 -0.698) 12.216 5.704 ( 13.827 7.983 9.256) 18.455 6.190 ( 2.508 1.448 -0.578) 2.953 6.872 ( -3.442 -1.987 -7.794) 8.749 6.971 ( 3.141 1.813 0.360) 3.644 7.476 ( 3.080 1.778 -3.543) 5.020 7.658 ( -1.446 -0.835 12.471) 12.582 11.828 ( -6.525 -3.767 -0.778) 7.574 12.027 ( -11.681 -6.744 0.463) 13.496 12.760 ( -12.450 -7.188 0.494) 14.385 15.236 ( 2.951 1.704 -0.081) 3.408 16.579 ( -0.011 -0.006 4.440) 4.440 17.420 ( 6.073 3.506 -5.079) 8.658 18.980 ( 0.690 0.398 -0.103) 0.804 19.371 ( 1.546 0.893 0.382) 1.826 39.272 ( 0.415 0.240 0.406) 0.628 62.216 ( -14.287 -8.249 2.066) 16.626 ======================= Grid point 278 (38/162) ======================= q-point: ( 0.44 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( 5.813 3.356 -1.268) 6.831 3.154 ( 12.259 7.078 -6.062) 15.399 3.853 ( -6.485 -3.744 -1.115) 7.571 3.949 ( 3.936 2.273 0.540) 4.577 5.590 ( 4.707 2.717 1.234) 5.573 5.964 ( 7.982 4.608 6.293) 11.160 6.235 ( 1.346 0.777 -0.656) 1.687 6.784 ( -3.934 -2.272 -0.806) 4.614 7.029 ( 1.878 1.084 0.380) 2.201 7.400 ( -5.375 -3.103 -9.009) 10.940 7.803 ( 9.362 5.405 9.977) 14.711 11.690 ( -5.718 -3.301 -3.654) 7.546 11.811 ( -6.797 -3.924 0.781) 7.887 12.552 ( -5.322 -3.073 3.838) 7.245 15.291 ( 1.720 0.993 -0.387) 2.024 16.571 ( -0.658 -0.380 3.059) 3.152 17.529 ( 3.457 1.996 -4.012) 5.659 18.993 ( 0.398 0.230 -0.115) 0.473 19.401 ( 1.017 0.587 0.917) 1.490 39.280 ( 0.235 0.135 0.898) 0.938 61.968 ( -7.260 -4.191 0.108) 8.383 ======================= Grid point 279 (39/162) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.834 ( 0.333 0.192 -1.399) 1.451 3.356 ( 2.953 1.705 -9.242) 9.851 3.727 ( -1.737 -1.003 3.159) 3.742 3.993 ( -0.224 -0.129 0.523) 0.583 5.633 ( -0.850 -0.491 2.176) 2.387 6.044 ( -1.202 -0.694 4.172) 4.397 6.248 ( -0.284 -0.164 -0.798) 0.863 6.706 ( -2.562 -1.479 2.672) 3.986 7.056 ( 0.440 0.254 0.561) 0.757 7.287 ( -4.659 -2.690 -14.195) 15.180 8.004 ( 7.672 4.430 11.996) 14.913 11.574 ( -3.932 -2.270 -6.521) 7.946 11.730 ( -0.057 -0.033 0.897) 0.900 12.521 ( 2.416 1.395 6.047) 6.660 15.311 ( -0.075 -0.043 -0.549) 0.556 16.550 ( -1.207 -0.697 2.153) 2.565 17.583 ( 1.387 0.801 -3.186) 3.566 18.998 ( 0.023 0.013 -0.108) 0.112 19.415 ( 0.268 0.155 1.186) 1.226 39.282 ( -0.014 -0.008 1.049) 1.049 61.886 ( 0.074 0.042 -0.413) 0.422 ======================= Grid point 281 (40/162) ======================= q-point: (-0.44 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.779 ( -5.183 -2.993 -0.839) 6.044 3.231 ( -11.331 -6.542 -2.724) 13.364 3.839 ( 8.971 5.179 -3.122) 10.819 3.939 ( -4.392 -2.536 0.247) 5.077 5.555 ( -5.947 -3.434 1.938) 7.135 5.910 ( -10.391 -5.999 3.119) 12.397 6.223 ( -1.879 -1.085 -0.994) 2.387 6.674 ( -0.039 -0.022 1.233) 1.234 7.049 ( -1.026 -0.593 0.927) 1.505 7.177 ( -5.010 -2.892 -15.580) 16.619 8.140 ( 4.071 2.350 15.841) 16.524 11.531 ( 0.561 0.324 -8.238) 8.263 11.807 ( 6.616 3.820 0.691) 7.671 12.646 ( 8.085 4.668 5.887) 11.037 15.288 ( -1.787 -1.032 -0.469) 2.116 16.513 ( -2.121 -1.224 1.134) 2.699 17.597 ( -0.094 -0.054 -1.770) 1.774 18.994 ( -0.366 -0.211 -0.087) 0.432 19.413 ( -0.463 -0.267 1.262) 1.371 39.279 ( -0.254 -0.147 0.881) 0.929 61.972 ( 7.379 4.260 0.200) 8.523 ======================= Grid point 282 (41/162) ======================= q-point: (-0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.600 ( -10.337 -5.968 0.340) 11.941 2.915 ( -15.735 -9.085 2.236) 18.306 3.798 ( -7.692 -4.441 -0.279) 8.886 4.049 ( 8.222 4.747 -8.586) 12.801 5.355 ( -11.654 -6.729 1.647) 13.558 5.581 ( -17.638 -10.183 3.730) 20.705 6.166 ( -2.984 -1.723 -1.218) 3.654 6.714 ( 3.361 1.940 -4.304) 5.795 7.010 ( -2.383 -1.376 1.417) 3.095 7.065 ( -4.206 -2.428 -12.363) 13.282 8.187 ( 0.037 0.022 17.766) 17.766 11.609 ( 6.299 3.637 -7.515) 10.459 12.018 ( 11.316 6.533 0.194) 13.068 12.873 ( 11.418 6.592 3.419) 13.620 15.234 ( -2.787 -1.609 -0.137) 3.221 16.447 ( -3.794 -2.190 0.094) 4.381 17.582 ( -1.176 -0.679 0.150) 1.366 18.982 ( -0.693 -0.400 -0.065) 0.802 19.396 ( -0.990 -0.571 1.077) 1.570 39.271 ( -0.415 -0.240 0.383) 0.614 62.221 ( 14.334 8.276 2.214) 16.699 ======================= Grid point 283 (42/162) ======================= q-point: (-0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( -14.604 -8.432 1.939) 16.974 2.522 ( -18.444 -10.649 6.698) 22.326 3.598 ( -9.604 -5.545 -0.946) 11.130 4.134 ( -3.964 -2.288 -12.165) 12.998 5.025 ( -16.860 -9.734 4.356) 19.949 5.177 ( -14.643 -8.454 1.026) 16.939 6.091 ( -3.412 -1.970 -1.421) 4.188 6.755 ( -2.159 -1.247 -12.492) 12.739 6.942 ( -3.517 -2.030 1.863) 4.468 7.066 ( 6.649 3.839 -2.780) 8.165 8.145 ( -3.667 -2.117 15.370) 15.942 11.819 ( 11.992 6.924 -3.574) 14.301 12.303 ( 13.081 7.552 -0.415) 15.110 13.156 ( 13.055 7.537 -0.782) 15.095 15.169 ( -2.716 -1.568 0.343) 3.154 16.332 ( -6.409 -3.701 -0.467) 7.416 17.541 ( -2.441 -1.410 1.728) 3.306 18.963 ( -0.896 -0.517 -0.055) 1.036 19.370 ( -1.266 -0.731 0.394) 1.514 39.261 ( -0.411 -0.237 -0.440) 0.647 62.622 ( 20.572 11.877 6.471) 24.620 ======================= Grid point 284 (43/162) ======================= q-point: (-0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( -17.546 -10.130 3.670) 20.590 2.081 ( -19.758 -11.407 12.323) 25.930 3.371 ( -9.987 -5.766 -1.565) 11.638 3.751 ( -28.188 -16.274 -6.966) 33.286 4.578 ( -22.080 -12.748 5.315) 26.044 5.054 ( 2.963 1.711 -8.145) 8.835 6.015 ( -3.177 -1.834 -1.513) 3.968 6.643 ( -6.172 -3.563 -12.990) 14.816 6.851 ( -4.284 -2.473 2.049) 5.354 7.331 ( 14.646 8.456 5.037) 17.646 8.022 ( -6.911 -3.990 7.876) 11.212 12.157 ( 17.454 10.077 3.129) 20.395 12.595 ( 12.098 6.985 -0.863) 13.996 13.465 ( 13.891 8.020 -5.835) 17.068 15.117 ( -1.697 -0.980 0.760) 2.102 16.147 ( -9.880 -5.704 -0.366) 11.414 17.463 ( -4.552 -2.628 1.960) 5.609 18.942 ( -0.945 -0.546 -0.063) 1.093 19.338 ( -1.491 -0.861 -1.168) 2.080 39.254 ( -0.171 -0.099 -1.444) 1.458 63.155 ( 25.860 14.930 14.471) 33.183 ======================= Grid point 285 (44/162) ======================= q-point: (-0.19 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -19.176 -11.071 5.224) 22.750 1.637 ( -18.566 -10.719 19.913) 29.260 2.973 ( -37.802 -21.825 -0.354) 43.652 3.152 ( -8.821 -5.093 -1.965) 10.373 4.038 ( -24.495 -14.142 4.089) 28.578 5.192 ( 7.371 4.255 -15.128) 17.358 5.950 ( -2.423 -1.399 -1.412) 3.134 6.501 ( -6.083 -3.512 -13.144) 14.903 6.750 ( -4.480 -2.586 1.848) 5.493 7.602 ( 0.371 0.214 11.702) 11.710 7.924 ( 6.626 3.825 2.594) 8.078 12.608 ( 21.468 12.394 10.508) 26.924 12.843 ( 9.389 5.421 -0.900) 10.879 13.795 ( 15.151 8.747 -9.867) 20.085 15.094 ( -0.389 -0.225 0.877) 0.986 15.874 ( -14.110 -8.146 -0.594) 16.303 17.327 ( -7.470 -4.313 0.403) 8.635 18.921 ( -0.844 -0.487 -0.083) 0.978 19.298 ( -2.208 -1.275 -4.040) 4.777 39.255 ( 0.289 0.167 -2.234) 2.259 63.804 ( 31.013 17.905 28.587) 45.822 ======================= Grid point 286 (45/162) ======================= q-point: (-0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( -19.906 -11.493 6.340) 23.844 1.252 ( -15.040 -8.684 26.846) 31.974 2.082 ( -38.585 -22.277 8.979) 45.450 2.977 ( -6.275 -3.623 -2.011) 7.520 3.487 ( -22.861 -13.199 2.739) 26.539 5.352 ( 6.200 3.580 -19.588) 20.856 5.906 ( -1.401 -0.809 -1.118) 1.966 6.367 ( -5.780 -3.337 -15.438) 16.819 6.652 ( -3.925 -2.266 1.315) 4.719 7.311 ( -20.124 -11.619 -6.191) 24.048 8.364 ( 26.763 15.452 25.738) 40.218 13.022 ( 6.209 3.585 -0.482) 7.186 13.088 ( 18.598 10.738 11.588) 24.402 14.180 ( 19.273 11.127 -6.917) 23.305 15.095 ( 0.372 0.215 0.618) 0.752 15.497 ( -18.814 -10.863 -3.414) 21.992 17.124 ( -10.039 -5.796 -2.345) 11.826 18.904 ( -0.619 -0.357 -0.102) 0.722 19.226 ( -4.515 -2.606 -8.347) 9.841 39.269 ( 0.915 0.528 -2.115) 2.364 64.609 ( 40.995 23.668 51.146) 69.690 ======================= Grid point 287 (46/162) ======================= q-point: (-0.06 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( -19.624 -11.330 7.327) 23.815 0.829 ( -27.779 -16.038 9.328) 33.405 1.374 ( -16.953 -9.788 43.363) 47.577 2.871 ( -2.923 -1.688 -1.702) 3.781 3.038 ( -15.235 -8.796 0.669) 17.605 5.463 ( 3.353 1.936 -22.255) 22.590 5.886 ( -0.371 -0.214 -0.715) 0.834 6.192 ( -12.155 -7.018 -19.152) 23.744 6.576 ( -2.591 -1.496 0.645) 3.060 6.781 ( -22.304 -12.877 -5.455) 26.326 9.126 ( 39.576 22.849 33.178) 56.472 13.130 ( 3.308 1.910 0.174) 3.823 13.335 ( -0.079 -0.046 -1.617) 1.619 14.667 ( 18.898 10.910 6.195) 22.683 15.054 ( -15.446 -8.918 -8.409) 19.718 15.104 ( 0.219 0.126 0.139) 0.288 16.896 ( -8.508 -4.912 -2.653) 10.176 18.893 ( -0.313 -0.181 -0.109) 0.378 19.067 ( -9.634 -5.562 -10.103) 15.028 39.299 ( 1.679 0.969 -0.585) 2.025 65.807 ( 65.613 37.882 62.303) 98.090 ======================= Grid point 289 (47/162) ======================= q-point: ( 0.06 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 8.172 24.537 5.007) 26.343 1.137 ( 6.284 14.444 28.033) 32.156 1.862 ( 21.711 34.242 13.155) 42.625 2.969 ( 4.920 5.753 -1.673) 7.752 3.341 ( 12.264 21.107 2.440) 24.533 5.398 ( -2.058 -5.235 -20.092) 20.864 5.917 ( 2.239 0.746 -0.528) 2.418 6.343 ( 5.061 6.324 -16.805) 18.655 6.608 ( 0.242 4.536 0.432) 4.563 7.176 ( 12.100 21.464 -7.301) 25.699 8.557 ( -15.223 -29.664 29.733) 44.674 13.074 ( -1.954 -6.639 0.242) 6.925 13.179 ( -9.511 -13.060 7.440) 17.787 14.366 ( -6.509 -22.593 -1.472) 23.558 15.049 ( -1.436 -0.636 -0.443) 1.631 15.529 ( 22.944 18.219 -4.046) 29.576 16.908 ( -9.122 12.711 -4.185) 16.195 18.902 ( 0.400 0.568 -0.084) 0.700 19.185 ( 2.286 5.513 -9.322) 11.069 39.275 ( -0.648 -1.121 -1.826) 2.239 64.875 ( -26.604 -46.096 57.814) 78.581 ======================= Grid point 290 (48/162) ======================= q-point: ( 0.12 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 12.920 22.888 3.781) 26.554 1.430 ( 11.641 15.423 22.865) 29.936 2.617 ( 26.842 29.366 0.379) 39.787 3.136 ( 6.092 8.666 -1.321) 10.675 3.832 ( 19.815 20.116 4.129) 28.537 5.303 ( -2.378 -5.218 -14.990) 16.050 5.969 ( 2.464 1.523 -0.399) 2.924 6.501 ( 7.075 5.042 -13.358) 15.934 6.678 ( 1.903 5.508 0.323) 5.837 7.487 ( 4.880 7.822 5.304) 10.636 8.114 ( -9.381 -14.883 11.949) 21.267 12.779 ( -14.124 -17.177 9.545) 24.200 12.968 ( -6.082 -6.746 0.907) 9.129 14.015 ( -10.452 -18.836 -5.806) 22.310 15.034 ( 0.953 -1.294 -0.145) 1.613 16.075 ( 20.618 13.387 5.857) 25.271 16.891 ( -6.110 11.515 -9.768) 16.289 18.918 ( 0.585 0.842 -0.059) 1.027 19.249 ( 1.115 2.326 -5.609) 6.174 39.258 ( -0.373 -0.451 -2.343) 2.415 64.064 ( -25.371 -29.259 35.601) 52.604 ======================= Grid point 291 (49/162) ======================= q-point: ( 0.19 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 13.401 20.725 3.189) 24.886 1.830 ( 15.517 16.555 13.101) 26.201 3.299 ( 20.478 17.433 -5.973) 27.549 3.354 ( 9.779 14.042 -2.394) 17.279 4.383 ( 21.757 17.490 4.614) 28.294 5.236 ( 0.175 -3.159 -6.510) 7.238 6.031 ( 2.592 2.222 -0.469) 3.446 6.683 ( 8.063 4.604 -11.243) 14.582 6.778 ( 2.917 6.278 -0.295) 6.929 7.466 ( -5.625 -5.480 12.405) 14.682 7.954 ( -1.891 -3.088 2.915) 4.648 12.382 ( -12.569 -14.836 7.054) 20.684 12.757 ( -10.176 -7.715 0.090) 12.770 13.636 ( -13.230 -16.352 -5.460) 21.732 15.059 ( 2.757 -0.073 0.119) 2.761 16.463 ( 9.507 11.044 14.290) 20.410 16.944 ( 2.622 6.532 -15.567) 17.084 18.938 ( 0.633 1.117 -0.051) 1.285 19.283 ( 1.008 1.301 -2.870) 3.308 39.253 ( 0.027 -0.060 -1.826) 1.827 63.395 ( -23.220 -22.264 19.101) 37.413 ======================= Grid point 292 (50/162) ======================= q-point: ( 0.25 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( 11.173 19.767 1.972) 22.791 2.261 ( 16.456 14.228 5.930) 22.548 3.564 ( 7.287 9.694 -0.558) 12.140 3.797 ( 12.791 11.795 -12.100) 21.193 4.898 ( 19.274 13.742 2.173) 23.770 5.281 ( 7.193 1.413 4.227) 8.462 6.101 ( 2.622 2.655 -0.540) 3.771 6.835 ( 4.735 2.399 -7.049) 8.824 6.901 ( 3.414 6.158 -5.634) 9.018 7.331 ( -1.343 -4.358 7.318) 8.623 7.873 ( -5.265 -2.784 8.528) 10.402 12.072 ( -8.369 -11.273 3.148) 14.389 12.476 ( -12.933 -8.133 -0.146) 15.278 13.246 ( -14.168 -14.235 -3.342) 20.360 15.125 ( 3.690 1.826 0.250) 4.124 16.616 ( -1.565 8.422 10.614) 13.640 17.112 ( 10.441 2.481 -11.022) 15.384 18.960 ( 0.539 1.347 -0.059) 1.452 19.314 ( 1.412 0.925 -1.098) 2.014 39.257 ( 0.352 0.106 -0.879) 0.952 62.826 ( -20.080 -17.313 9.178) 28.057 ======================= Grid point 293 (51/162) ======================= q-point: ( 0.31 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.538 ( 7.139 17.347 1.060) 18.788 2.666 ( 15.456 11.779 0.374) 19.437 3.764 ( 5.885 6.800 -0.259) 8.997 3.990 ( 1.177 5.290 -9.906) 11.292 5.283 ( 12.632 8.129 -1.309) 15.078 5.519 ( 15.026 5.674 10.164) 19.008 6.170 ( 2.305 2.654 -0.522) 3.553 6.875 ( -0.314 -2.765 -7.899) 8.375 6.982 ( 0.437 5.460 -2.612) 6.069 7.388 ( 7.923 1.491 1.659) 8.231 7.728 ( -7.281 -2.512 10.844) 13.301 11.865 ( -4.857 -8.368 0.259) 9.678 12.171 ( -12.930 -7.326 0.012) 14.861 12.883 ( -12.579 -11.817 -0.664) 17.272 15.214 ( 3.231 3.601 0.126) 4.840 16.629 ( -3.572 4.766 5.358) 8.011 17.306 ( 9.599 0.725 -5.851) 11.265 18.982 ( 0.303 1.482 -0.077) 1.515 19.349 ( 1.691 0.589 0.024) 1.791 39.265 ( 0.495 0.062 0.022) 0.499 62.371 ( -15.427 -12.507 3.660) 20.194 ======================= Grid point 294 (52/162) ======================= q-point: ( 0.38 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.778 ( 2.791 13.759 -0.132) 14.039 3.016 ( 12.799 9.440 -3.492) 16.282 3.854 ( 0.482 -2.685 -0.955) 2.890 4.026 ( -2.945 9.854 -3.209) 10.774 5.512 ( 7.673 3.576 0.415) 8.476 5.822 ( 12.821 3.751 7.283) 15.215 6.228 ( 1.475 2.191 -0.422) 2.674 6.806 ( -2.611 -4.354 -2.917) 5.855 7.039 ( 0.141 4.377 -1.440) 4.609 7.470 ( -3.131 -0.640 -5.325) 6.210 7.694 ( 6.649 2.995 10.492) 12.777 11.723 ( -3.643 -6.431 -2.054) 7.671 11.910 ( -9.727 -5.006 0.394) 10.946 12.604 ( -7.432 -8.549 2.341) 11.567 15.297 ( 1.413 4.625 -0.165) 4.839 16.605 ( -2.884 2.145 3.289) 4.872 17.448 ( 6.787 -0.635 -4.166) 7.989 18.999 ( -0.049 1.486 -0.091) 1.490 19.381 ( 1.557 0.120 0.690) 1.708 39.274 ( 0.457 -0.107 0.639) 0.793 62.055 ( -9.535 -7.709 0.897) 12.294 ======================= Grid point 295 (53/162) ======================= q-point: ( 0.44 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.904 ( -2.032 10.218 -0.823) 10.451 3.278 ( 8.380 5.040 -6.970) 12.009 3.765 ( -4.232 -3.810 1.904) 6.004 4.080 ( -3.654 10.148 -0.712) 10.809 5.617 ( 2.415 0.001 1.758) 2.987 5.995 ( 5.332 -1.331 4.745) 7.261 6.260 ( -0.022 1.367 -0.323) 1.405 6.719 ( -2.187 -4.003 2.199) 5.064 7.069 ( -0.620 2.570 -2.289) 3.497 7.376 ( -6.167 0.911 -8.945) 10.903 7.887 ( 9.892 2.837 9.478) 13.991 11.604 ( -3.523 -4.893 -4.696) 7.642 11.758 ( -3.867 -1.388 0.696) 4.167 12.478 ( 0.579 -4.490 5.094) 6.815 15.346 ( -1.135 4.463 -0.431) 4.625 16.577 ( -2.097 0.906 2.369) 3.292 17.529 ( 4.247 -1.903 -3.497) 5.821 19.009 ( -0.470 1.349 -0.093) 1.431 19.403 ( 1.046 -0.417 1.047) 1.537 39.278 ( 0.298 -0.293 0.929) 1.019 61.895 ( -2.844 -3.148 -0.186) 4.247 ======================= Grid point 296 (54/162) ======================= q-point: (-0.50 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.909 ( -7.314 7.035 -0.717) 10.174 3.320 ( -5.201 -4.595 -5.602) 8.918 3.743 ( 4.213 1.800 1.183) 4.731 4.085 ( -6.814 9.347 -0.785) 11.594 5.599 ( -2.747 -2.852 2.037) 4.453 5.971 ( -3.778 -6.255 3.282) 8.010 6.251 ( -1.758 0.191 -0.618) 1.873 6.664 ( -0.266 -2.533 2.862) 3.831 7.067 ( -1.572 0.796 -3.614) 4.021 7.281 ( -6.753 1.928 -10.754) 12.844 8.057 ( 7.351 0.828 13.076) 15.023 11.522 ( -0.958 -2.721 -6.992) 7.563 11.757 ( 3.017 2.652 0.626) 4.065 12.528 ( 7.755 -0.808 6.147) 9.929 15.343 ( -3.445 3.067 -0.495) 4.639 16.551 ( -2.195 1.050 1.487) 2.851 17.560 ( 2.400 -3.161 -2.473) 4.676 19.009 ( -0.893 1.093 -0.080) 1.414 19.408 ( 0.359 -0.889 1.202) 1.537 39.278 ( 0.079 -0.416 0.920) 1.013 61.896 ( 4.285 0.949 -0.142) 4.391 ======================= Grid point 297 (55/162) ======================= q-point: (-0.44 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.793 ( -12.711 4.139 0.098) 13.368 3.083 ( -13.334 -7.804 -0.067) 15.450 3.833 ( 1.739 -1.923 -1.891) 3.209 4.074 ( -3.853 11.270 -3.897) 12.532 5.465 ( -8.143 -5.523 1.694) 9.984 5.746 ( -12.697 -10.044 3.273) 16.516 6.208 ( -2.983 -0.444 -0.943) 3.160 6.670 ( 2.772 -0.109 -0.863) 2.906 7.029 ( -2.837 -0.931 -5.177) 5.976 7.182 ( -7.241 2.572 -8.170) 11.216 8.147 ( 3.582 -1.685 16.647) 17.112 11.535 ( 4.263 0.140 -7.731) 8.830 11.906 ( 8.906 5.919 0.250) 10.697 12.709 ( 12.322 1.646 4.901) 13.363 15.292 ( -4.644 0.956 -0.297) 4.751 16.517 ( -3.782 2.185 0.407) 4.387 17.553 ( 1.303 -4.470 -0.751) 4.716 19.000 ( -1.238 0.771 -0.062) 1.460 19.398 ( -0.280 -1.194 1.158) 1.687 39.273 ( -0.148 -0.448 0.620) 0.779 62.059 ( 11.544 4.408 1.011) 12.398 ======================= Grid point 298 (56/162) ======================= q-point: (-0.38 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.559 ( -17.601 1.545 1.426) 17.726 2.735 ( -17.339 -8.642 4.099) 19.802 3.733 ( -8.938 -1.925 -1.258) 9.229 4.159 ( 0.326 5.111 -10.171) 11.387 5.207 ( -14.083 -7.795 2.750) 16.330 5.370 ( -17.407 -10.202 3.360) 20.454 6.143 ( -3.882 -0.589 -1.199) 4.106 6.747 ( 3.651 1.436 -7.779) 8.712 6.962 ( -2.641 -1.462 -3.368) 4.523 7.099 ( -4.833 3.582 -3.676) 7.050 8.149 ( -0.098 -3.749 16.982) 17.391 11.675 ( 10.182 2.962 -5.688) 12.033 12.160 ( 12.276 7.573 -0.286) 14.427 12.967 ( 14.763 2.889 1.680) 15.136 15.212 ( -4.350 -1.042 0.083) 4.474 16.455 ( -7.038 3.552 -0.452) 7.897 17.518 ( 0.606 -5.878 1.101) 6.011 18.983 ( -1.439 0.445 -0.049) 1.507 19.377 ( -0.725 -1.317 0.768) 1.688 39.265 ( -0.297 -0.386 0.003) 0.487 62.376 ( 18.576 7.049 3.799) 20.228 ======================= Grid point 299 (57/162) ======================= q-point: (-0.31 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( -21.281 -0.623 3.003) 21.501 2.325 ( -20.114 -8.743 8.731) 23.606 3.531 ( -12.065 -1.397 -1.614) 12.253 4.027 ( -17.561 -8.308 -11.005) 22.328 4.837 ( -20.072 -8.717 6.451) 22.814 5.074 ( -5.715 -1.498 -3.081) 6.663 6.068 ( -4.137 -0.417 -1.365) 4.377 6.727 ( -5.631 -1.015 -13.196) 14.383 6.913 ( -3.968 -0.425 1.916) 4.427 7.179 ( 9.825 6.052 0.663) 11.558 8.074 ( -3.640 -4.591 12.551) 13.851 11.941 ( 16.007 5.276 -0.639) 16.866 12.455 ( 12.745 7.428 -0.712) 14.769 13.264 ( 15.981 3.444 -2.821) 16.589 15.132 ( -2.777 -2.347 0.463) 3.665 16.338 ( -11.546 4.586 -0.475) 12.433 17.453 ( -0.574 -7.518 1.915) 7.779 18.961 ( -1.465 0.178 -0.051) 1.476 19.348 ( -0.996 -1.338 -0.258) 1.688 39.256 ( -0.255 -0.239 -0.889) 0.955 62.830 ( 25.000 8.633 9.290) 28.032 ======================= Grid point 300 (58/162) ======================= q-point: (-0.25 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( -23.475 -2.242 4.451) 23.998 1.885 ( -21.066 -7.944 14.886) 26.991 3.300 ( -13.879 -2.820 -2.508) 14.383 3.443 ( -33.245 -12.055 -4.272) 35.620 4.354 ( -25.146 -8.925 5.288) 27.202 5.115 ( 5.574 3.818 -10.771) 12.715 5.998 ( -3.715 0.047 -1.336) 3.948 6.597 ( -7.501 -0.921 -12.632) 14.720 6.819 ( -5.634 -1.057 1.938) 6.051 7.470 ( 14.665 4.579 9.871) 18.261 7.947 ( -5.466 -2.604 3.285) 6.888 12.323 ( 21.459 6.393 6.216) 23.238 12.728 ( 11.001 5.948 -0.661) 12.523 13.583 ( 16.942 4.169 -7.388) 18.947 15.076 ( -0.652 -2.923 0.607) 3.056 16.145 ( -16.733 5.451 0.181) 17.600 17.341 ( -2.886 -9.693 0.784) 10.143 18.937 ( -1.321 0.013 -0.064) 1.323 19.315 ( -1.399 -1.400 -2.271) 3.013 39.253 ( 0.047 -0.047 -1.829) 1.830 63.397 ( 30.831 8.880 19.159) 37.370 ======================= Grid point 301 (59/162) ======================= q-point: (-0.19 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( -24.659 -3.827 5.449) 25.543 1.468 ( -18.829 -5.847 22.717) 30.080 2.631 ( -41.303 -10.365 1.377) 42.606 3.118 ( -10.990 0.685 -1.889) 11.172 3.824 ( -26.969 -6.271 4.073) 27.986 5.267 ( 7.089 3.018 -16.379) 18.100 5.945 ( -2.835 0.769 -1.046) 3.118 6.464 ( -7.295 -0.019 -13.562) 15.399 6.709 ( -5.281 -1.769 1.375) 5.737 7.529 ( -11.004 -4.444 4.142) 12.570 8.054 ( 18.769 6.357 11.884) 23.106 12.776 ( 23.614 4.146 10.593) 26.211 12.945 ( 8.650 4.102 0.640) 9.595 13.939 ( 19.090 6.038 -8.820) 21.879 15.050 ( 0.972 -2.925 0.338) 3.101 15.872 ( -22.349 7.118 -0.096) 23.455 17.156 ( -5.748 -12.606 -2.164) 14.023 18.917 ( -1.046 -0.026 -0.080) 1.049 19.268 ( -2.641 -1.515 -5.504) 6.290 39.258 ( 0.579 0.097 -2.344) 2.416 64.065 ( 37.987 7.298 35.617) 52.582 ======================= Grid point 306 (60/162) ======================= q-point: ( 0.12 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 9.432 20.309 11.904) 25.360 1.810 ( 12.179 23.048 7.872) 27.231 3.212 ( 13.417 26.736 -5.311) 30.382 3.356 ( 8.600 15.922 -2.112) 18.219 4.265 ( 14.159 22.887 5.510) 27.471 5.187 ( 0.185 -5.996 -9.997) 11.659 6.010 ( 2.642 2.615 -0.873) 3.819 6.611 ( 6.125 5.966 -12.149) 14.856 6.799 ( 2.369 6.354 1.285) 6.902 7.500 ( -5.681 -8.014 11.966) 15.482 7.938 ( 0.596 -1.186 2.124) 2.505 12.402 ( -9.756 -19.879 7.336) 23.328 12.802 ( -4.796 -9.993 -0.096) 11.085 13.642 ( -8.311 -18.100 -6.743) 21.027 15.034 ( 0.185 1.348 0.159) 1.370 16.319 ( 18.097 10.909 3.833) 21.476 17.105 ( -9.215 9.242 -4.163) 13.699 18.939 ( 0.742 1.251 -0.052) 1.456 19.290 ( -0.029 1.802 -2.985) 3.487 39.252 ( -0.071 -0.127 -1.960) 1.965 63.488 ( -16.508 -28.487 21.096) 39.103 ======================= Grid point 307 (61/162) ======================= q-point: ( 0.19 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( 12.542 18.267 7.504) 23.394 2.245 ( 10.843 23.391 4.792) 26.224 3.533 ( 7.700 10.004 -2.710) 12.912 3.758 ( 10.211 21.505 -10.565) 26.045 4.738 ( 16.602 17.924 5.374) 25.015 5.181 ( 4.358 -1.779 -1.023) 4.817 6.084 ( 2.659 3.066 -0.732) 4.124 6.773 ( 5.869 4.053 -11.507) 13.538 6.913 ( 3.278 6.942 0.256) 7.681 7.313 ( -3.845 -8.663 5.504) 10.960 7.926 ( -2.855 -0.130 8.648) 9.108 12.074 ( -7.547 -15.645 3.158) 17.655 12.582 ( -9.102 -9.921 -0.610) 13.477 13.303 ( -10.772 -16.695 -3.682) 20.207 15.084 ( 3.120 2.828 0.230) 4.218 16.676 ( 10.322 9.607 8.280) 16.352 17.046 ( -3.849 3.698 -8.095) 9.697 18.966 ( 0.718 1.668 -0.034) 1.816 19.308 ( 0.465 1.140 -1.295) 1.787 39.253 ( 0.161 0.065 -1.162) 1.175 62.948 ( -16.670 -22.315 11.099) 29.984 ======================= Grid point 308 (62/162) ======================= q-point: ( 0.25 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( 12.821 14.513 3.026) 19.600 2.634 ( 7.342 23.502 3.382) 24.854 3.725 ( 5.592 5.044 -2.531) 7.945 4.049 ( 3.158 14.721 -11.130) 18.723 5.157 ( 13.301 12.080 0.631) 17.979 5.323 ( 12.072 2.871 8.171) 14.857 6.159 ( 2.398 3.016 -0.504) 3.886 6.846 ( 0.884 -2.007 -9.308) 9.563 7.035 ( 1.593 7.181 -2.383) 7.731 7.265 ( 5.473 -1.664 1.667) 5.959 7.832 ( -6.700 -1.112 12.119) 13.893 11.839 ( -4.090 -11.732 0.248) 12.427 12.307 ( -11.524 -8.916 -0.774) 14.591 12.954 ( -11.259 -14.995 -0.797) 18.768 15.189 ( 4.342 4.878 0.285) 6.537 16.794 ( -6.557 8.910 6.821) 12.996 17.118 ( 10.647 -1.769 -6.993) 12.861 18.995 ( 0.440 2.079 -0.027) 2.125 19.329 ( 1.087 0.542 -0.209) 1.232 39.258 ( 0.344 0.008 -0.329) 0.476 62.486 ( -14.393 -16.566 5.083) 22.526 ======================= Grid point 309 (63/162) ======================= q-point: ( 0.31 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.861 ( 7.951 11.994 -0.104) 14.391 2.967 ( 5.807 20.818 1.863) 21.693 3.808 ( 2.175 -2.001 -2.280) 3.733 4.197 ( -2.101 15.176 -6.313) 16.570 5.414 ( 8.183 5.082 -0.124) 9.633 5.616 ( 15.049 3.872 8.036) 17.494 6.223 ( 1.843 2.366 -0.188) 3.005 6.794 ( -1.634 -5.242 -4.704) 7.230 7.103 ( -1.046 6.343 -2.737) 6.987 7.414 ( 8.962 1.391 -2.061) 9.301 7.711 ( -5.494 0.636 10.491) 11.860 11.692 ( -1.728 -8.423 -1.189) 8.680 12.032 ( -10.757 -6.739 -0.502) 12.704 12.638 ( -8.864 -12.852 1.678) 15.703 15.316 ( 3.255 6.747 0.152) 7.492 16.728 ( -7.515 4.730 2.990) 9.369 17.285 ( 10.115 -2.603 -3.809) 11.117 19.020 ( -0.055 2.370 -0.027) 2.371 19.354 ( 1.459 -0.164 0.463) 1.540 39.264 ( 0.424 -0.212 0.291) 0.556 62.135 ( -10.319 -11.055 1.862) 15.237 ======================= Grid point 310 (64/162) ======================= q-point: ( 0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.057 ( 0.947 12.266 -1.153) 12.357 3.229 ( 4.469 13.084 -0.989) 13.862 3.776 ( -1.431 -4.159 0.272) 4.407 4.292 ( -4.992 15.997 -3.318) 17.083 5.556 ( 4.794 0.919 1.194) 5.025 5.852 ( 9.758 -0.718 5.014) 10.995 6.267 ( 0.934 1.506 0.180) 1.781 6.706 ( -1.890 -5.544 1.005) 5.943 7.130 ( -2.135 4.688 -4.706) 6.977 7.486 ( -3.245 2.284 -2.547) 4.715 7.743 ( 7.913 1.653 6.393) 10.306 11.597 ( -1.747 -5.640 -2.507) 6.414 11.827 ( -6.654 -3.425 0.022) 7.484 12.421 ( -2.457 -9.924 3.884) 10.936 15.419 ( 0.113 7.495 -0.122) 7.497 16.653 ( -5.087 2.576 1.985) 6.038 17.401 ( 7.160 -3.897 -3.287) 8.789 19.038 ( -0.669 2.437 -0.027) 2.528 19.374 ( 1.432 -0.879 0.846) 1.881 39.268 ( 0.412 -0.449 0.629) 0.876 61.918 ( -5.002 -6.061 0.407) 7.869 ======================= Grid point 311 (65/162) ======================= q-point: ( 0.44 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.137 ( -5.931 12.292 -0.716) 13.667 3.340 ( -1.205 1.119 -3.990) 4.315 3.727 ( -0.316 0.347 2.920) 2.958 4.338 ( -7.807 15.355 -2.425) 17.395 5.594 ( 0.319 -2.161 1.709) 2.773 5.924 ( 2.140 -5.622 3.394) 6.907 6.278 ( -0.839 0.404 0.168) 0.946 6.636 ( -0.324 -4.162 3.455) 5.419 7.125 ( -2.879 3.230 -7.035) 8.259 7.424 ( -6.395 3.219 -4.337) 8.371 7.913 ( 9.419 -0.173 8.271) 12.536 11.515 ( -2.050 -3.569 -4.430) 6.047 11.752 ( -0.296 0.571 0.216) 0.679 12.372 ( 6.041 -6.167 5.535) 10.255 15.457 ( -3.834 6.330 -0.326) 7.407 16.610 ( -2.837 2.687 1.379) 4.144 17.456 ( 4.653 -5.405 -2.769) 7.651 19.045 ( -1.276 2.230 -0.022) 2.569 19.384 ( 1.058 -1.418 1.036) 2.051 39.269 ( 0.325 -0.586 0.726) 0.988 61.845 ( 1.151 -1.878 0.028) 2.203 ======================= Grid point 313 (66/162) ======================= q-point: (-0.50 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.093 ( -12.602 10.873 0.620) 16.656 3.213 ( -9.531 -5.480 -2.081) 11.190 3.773 ( 3.184 0.922 0.279) 3.326 4.332 ( -9.710 14.369 -2.827) 17.571 5.525 ( -4.588 -4.365 1.685) 6.553 5.813 ( -6.309 -9.254 2.866) 11.561 6.251 ( -2.187 -0.164 -0.232) 2.205 6.621 ( 2.035 -1.464 1.565) 2.955 7.094 ( -3.920 2.220 -8.412) 9.543 7.336 ( -7.212 2.864 -4.635) 9.039 8.038 ( 6.405 -2.650 12.922) 14.663 11.478 ( 1.236 -1.485 -6.000) 6.303 11.827 ( 6.146 4.109 -0.125) 7.394 12.490 ( 12.246 -2.871 5.604) 13.770 15.414 ( -6.693 3.520 -0.279) 7.567 16.606 ( -2.294 4.820 0.439) 5.356 17.457 ( 2.888 -7.121 -1.461) 7.822 19.039 ( -1.752 1.779 -0.016) 2.496 19.382 ( 0.494 -1.661 1.073) 2.038 39.267 ( 0.165 -0.581 0.617) 0.864 61.920 ( 7.854 1.301 0.469) 7.975 ======================= Grid point 314 (67/162) ======================= q-point: (-0.44 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.920 ( -17.644 6.606 2.353) 18.987 2.942 ( -15.577 -4.709 0.900) 16.298 3.800 ( -0.626 -1.643 -2.280) 2.879 4.302 ( -8.158 10.693 -5.914) 14.693 5.348 ( -10.135 -5.650 2.348) 11.838 5.541 ( -13.481 -9.670 3.284) 16.912 6.203 ( -3.222 -0.103 -0.597) 3.279 6.681 ( 4.854 1.307 -3.381) 6.059 7.035 ( -5.195 1.781 -7.825) 9.560 7.238 ( -7.021 2.391 -2.983) 7.994 8.079 ( 2.953 -4.959 16.082) 17.086 11.543 ( 6.886 0.819 -5.911) 9.112 12.029 ( 10.929 6.037 -0.597) 12.500 12.714 ( 15.567 -0.908 3.749) 16.038 15.310 ( -7.360 0.559 -0.033) 7.382 16.614 ( -4.376 7.698 -0.652) 8.879 17.418 ( 1.997 -9.057 0.434) 9.285 19.021 ( -2.009 1.196 -0.014) 2.338 19.369 ( -0.090 -1.618 0.885) 1.846 39.263 ( -0.034 -0.460 0.275) 0.537 62.138 ( 14.799 3.337 1.957) 15.297 ======================= Grid point 315 (68/162) ======================= q-point: (-0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( -18.950 -5.699 4.885) 20.382 2.633 ( -22.466 4.709 3.255) 23.183 3.708 ( -8.171 -1.039 -2.636) 8.648 4.215 ( -11.077 -0.143 -11.391) 15.889 5.082 ( -15.372 -3.700 6.940) 17.267 5.213 ( -13.254 -4.935 0.590) 14.155 6.140 ( -4.095 0.180 -0.926) 4.202 6.775 ( 1.781 1.482 -10.438) 10.693 6.972 ( -3.528 2.380 -1.712) 4.587 7.164 ( -2.655 2.468 -1.296) 3.850 8.051 ( 0.276 -5.703 15.351) 16.378 11.730 ( 12.721 2.708 -3.186) 13.390 12.300 ( 13.079 5.840 -0.928) 14.354 12.994 ( 17.209 0.053 0.350) 17.213 15.187 ( -6.062 -1.277 0.235) 6.199 16.592 ( -8.805 9.837 -0.937) 13.235 17.350 ( 1.570 -10.863 1.643) 11.098 18.995 ( -2.020 0.631 -0.020) 2.116 19.348 ( -0.574 -1.413 0.287) 1.552 39.258 ( -0.175 -0.276 -0.339) 0.470 62.489 ( 21.557 4.053 5.166) 22.535 ======================= Grid point 316 (69/162) ======================= q-point: (-0.31 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.187 ( -21.585 -4.260 8.772) 23.685 2.253 ( -25.077 1.337 4.788) 25.565 3.520 ( -12.599 -0.175 -2.742) 12.895 3.855 ( -25.227 -7.538 -10.102) 28.200 4.712 ( -23.075 -2.978 7.025) 24.304 5.100 ( -0.254 3.260 -4.034) 5.193 6.071 ( -4.236 0.533 -1.063) 4.399 6.728 ( -6.874 1.254 -12.689) 14.485 6.916 ( -5.884 0.293 1.899) 6.190 7.275 ( 11.098 3.260 3.162) 11.991 7.985 ( -2.058 -3.888 9.955) 10.884 12.027 ( 18.098 3.376 1.851) 18.503 12.573 ( 12.779 3.776 -0.811) 13.350 13.303 ( 18.308 0.839 -3.734) 18.704 15.087 ( -3.684 -1.591 0.333) 4.027 16.497 ( -14.029 10.429 0.704) 17.495 17.253 ( 0.113 -12.039 0.310) 12.043 18.966 ( -1.814 0.211 -0.035) 1.826 19.322 ( -0.982 -1.185 -0.958) 1.813 39.253 ( -0.132 -0.094 -1.165) 1.176 62.949 ( 27.646 3.135 11.140) 29.971 ======================= Grid point 324 (70/162) ======================= q-point: ( 0.19 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.518 ( 8.890 17.529 4.625) 20.191 2.695 ( 12.656 21.434 4.523) 25.299 3.695 ( 3.666 5.885 -3.721) 7.869 4.155 ( 4.318 17.796 -11.774) 21.771 5.075 ( 11.729 15.327 7.306) 20.637 5.194 ( 5.997 4.059 1.305) 7.358 6.148 ( 2.435 3.155 -0.614) 4.032 6.808 ( 1.233 -1.622 -10.849) 11.038 7.033 ( 5.675 4.527 -0.381) 7.270 7.196 ( 1.000 -1.124 -0.538) 1.598 7.937 ( -5.710 1.162 13.711) 14.898 11.785 ( -4.201 -13.012 -0.986) 13.709 12.365 ( -6.638 -11.898 -1.237) 13.680 12.982 ( -10.126 -15.649 -0.374) 18.643 15.173 ( 3.557 6.034 0.302) 7.011 16.812 ( 14.250 3.409 0.833) 14.676 17.112 ( -11.110 3.765 -0.484) 11.740 19.002 ( 1.127 1.950 0.003) 2.252 19.327 ( -0.111 0.848 -0.126) 0.864 39.255 ( 0.071 0.103 -0.472) 0.488 62.529 ( -11.385 -19.563 5.683) 23.338 ======================= Grid point 325 (71/162) ======================= q-point: ( 0.25 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.824 ( 8.618 13.252 1.053) 15.843 3.096 ( 8.243 22.323 5.085) 24.333 3.755 ( 1.135 -1.320 -3.857) 4.232 4.375 ( 1.243 17.211 -8.573) 19.268 5.350 ( 5.855 6.260 0.780) 8.607 5.409 ( 13.544 6.591 7.531) 16.841 6.212 ( 1.930 2.254 0.014) 2.967 6.761 ( -1.047 -5.872 -6.082) 8.519 7.175 ( 2.090 6.588 -2.162) 7.241 7.270 ( 7.393 1.909 -3.476) 8.390 7.832 ( -7.085 0.868 12.769) 14.629 11.629 ( -1.329 -8.890 -1.796) 9.167 12.124 ( -8.543 -9.448 -1.427) 12.818 12.658 ( -9.710 -14.813 2.120) 17.838 15.318 ( 4.787 7.889 0.310) 9.233 16.947 ( -11.398 5.517 2.202) 12.853 17.059 ( 12.489 -3.126 -2.813) 13.178 19.041 ( 0.722 2.514 0.043) 2.616 19.335 ( 0.460 -0.040 0.379) 0.597 39.257 ( 0.157 -0.140 0.045) 0.215 62.183 ( -9.431 -13.678 2.537) 16.807 ======================= Grid point 326 (72/162) ======================= q-point: ( 0.31 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.069 ( 6.663 9.567 -1.719) 11.785 3.397 ( 0.732 21.039 5.411) 21.736 3.733 ( 0.874 -4.772 -1.762) 5.162 4.537 ( -2.846 18.192 -5.801) 19.306 5.487 ( 4.734 2.416 1.317) 5.476 5.663 ( 11.344 0.562 4.738) 12.307 6.259 ( 1.469 1.366 0.661) 2.112 6.676 ( -1.560 -6.443 -0.860) 6.684 7.227 ( -2.441 6.211 -4.169) 7.868 7.449 ( 9.164 2.069 -2.384) 9.692 7.735 ( -4.626 1.173 7.380) 8.789 11.556 ( 0.264 -4.727 -1.397) 4.936 11.905 ( -7.370 -6.002 -1.107) 9.569 12.375 ( -6.068 -13.584 3.598) 15.306 15.474 ( 3.118 8.846 0.200) 9.381 16.807 ( -9.093 3.206 0.901) 9.683 17.214 ( 9.438 -4.341 -2.348) 10.650 19.074 ( -0.111 2.979 0.074) 2.982 19.342 ( 0.980 -1.076 0.674) 1.604 39.257 ( 0.242 -0.415 0.325) 0.580 61.941 ( -5.914 -8.341 1.021) 10.275 ======================= Grid point 327 (73/162) ======================= q-point: ( 0.38 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.241 ( 3.540 7.119 -3.721) 8.778 3.485 ( -7.570 8.425 2.623) 11.626 3.740 ( 0.933 3.309 3.412) 4.844 4.635 ( -6.764 18.060 -4.357) 19.771 5.553 ( 2.127 -1.059 1.353) 2.734 5.795 ( 6.393 -4.949 3.079) 8.652 6.287 ( 0.338 0.763 0.987) 1.292 6.593 ( -0.479 -5.760 2.778) 6.413 7.228 ( -3.916 5.487 -6.809) 9.582 7.543 ( -2.622 2.730 0.839) 3.877 7.752 ( 7.279 -0.902 2.563) 7.769 11.522 ( -1.413 -1.476 -1.683) 2.647 11.772 ( -2.867 -2.164 -0.475) 3.624 12.212 ( 2.179 -11.022 4.564) 12.127 15.578 ( -1.326 7.973 0.003) 8.082 16.712 ( -5.538 3.635 0.713) 6.662 17.298 ( 6.666 -6.412 -2.559) 9.596 19.093 ( -1.165 3.051 0.091) 3.267 19.347 ( 1.289 -1.854 0.835) 2.408 39.257 ( 0.316 -0.577 0.425) 0.783 61.818 ( -1.293 -3.982 0.473) 4.214 ======================= Grid point 328 (74/162) ======================= q-point: (-0.56 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.298 ( -4.102 -0.033 -3.982) 5.717 3.395 ( -8.788 8.380 1.810) 12.277 3.773 ( -1.751 3.517 4.463) 5.946 4.660 ( -10.201 16.189 -3.771) 19.503 5.538 ( -1.443 -3.181 1.386) 3.758 5.781 ( -0.266 -8.322 2.351) 8.651 6.280 ( -1.452 -0.000 0.848) 1.681 6.564 ( 2.314 -2.843 2.790) 4.607 7.206 ( -4.784 5.039 -8.498) 10.977 7.475 ( -6.271 1.280 -1.366) 6.544 7.883 ( 8.295 -2.735 6.896) 11.129 11.475 ( -2.212 -0.425 -2.979) 3.735 11.774 ( 3.348 1.477 -0.639) 3.715 12.241 ( 10.933 -6.801 5.377) 13.954 15.575 ( -6.483 5.066 -0.079) 8.228 16.695 ( -2.110 5.983 0.149) 6.346 17.318 ( 4.268 -8.279 -1.895) 9.505 19.093 ( -2.059 2.520 0.089) 3.255 19.349 ( 1.210 -2.010 0.901) 2.514 39.257 ( 0.328 -0.564 0.422) 0.777 61.819 ( 4.162 -0.865 0.492) 4.280 ======================= Grid point 329 (75/162) ======================= q-point: (-0.50 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.118 ( -11.772 -3.794 -0.202) 12.370 3.316 ( -14.987 10.802 1.765) 18.558 3.768 ( 0.845 -1.681 0.504) 1.947 4.601 ( -12.554 11.142 -4.788) 17.455 5.442 ( -5.927 -3.284 2.129) 7.102 5.632 ( -7.194 -7.970 2.475) 11.018 6.247 ( -2.133 -0.136 0.486) 2.192 6.612 ( 4.430 0.557 -0.519) 4.495 7.163 ( -5.842 4.838 -8.485) 11.381 7.369 ( -6.538 0.049 -2.313) 6.935 7.959 ( 4.981 -5.062 12.020) 13.961 11.470 ( 2.134 0.737 -4.079) 4.662 11.906 ( 8.768 3.362 -1.196) 9.466 12.424 ( 15.524 -3.456 4.964) 16.661 15.469 ( -9.319 1.874 0.038) 9.505 16.746 ( -1.165 9.119 -0.950) 9.242 17.283 ( 2.335 -10.239 -0.240) 10.504 19.074 ( -2.513 1.568 0.071) 2.963 19.348 ( 0.711 -1.606 0.845) 1.949 39.257 ( 0.229 -0.406 0.317) 0.564 61.943 ( 10.236 0.891 1.064) 10.330 ======================= Grid point 330 (76/162) ======================= q-point: (-0.44 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.845 ( -15.903 -2.989 1.980) 16.302 3.074 ( -22.078 5.707 3.960) 23.145 3.762 ( -0.324 -1.884 -3.224) 3.748 4.442 ( -13.896 1.972 -8.452) 16.384 5.286 ( -10.000 0.742 5.439) 11.408 5.396 ( -12.622 -4.491 2.174) 13.572 6.204 ( -3.018 0.233 -0.122) 3.029 6.717 ( 5.677 2.211 -5.572) 8.256 7.103 ( -6.663 4.989 -5.911) 10.209 7.258 ( -5.871 -0.528 -1.974) 6.217 7.962 ( 2.589 -6.469 14.771) 16.332 11.573 ( 8.094 2.239 -3.625) 9.147 12.123 ( 12.347 2.790 -1.446) 12.740 12.685 ( 17.493 -1.715 2.887) 17.813 15.314 ( -9.173 0.094 0.215) 9.176 16.813 ( -3.939 11.813 -1.908) 12.598 17.202 ( 1.649 -12.414 1.574) 12.622 19.041 ( -2.532 0.629 0.041) 2.609 19.341 ( -0.000 -1.016 0.554) 1.158 39.257 ( 0.041 -0.185 0.040) 0.194 62.184 ( 16.583 1.206 2.574) 16.825 ======================= Grid point 341 (77/162) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.068 ( 5.174 11.281 -0.359) 12.416 3.481 ( 12.795 14.567 5.268) 20.092 3.711 ( -3.731 -1.212 -1.415) 4.170 4.696 ( 5.313 14.469 -6.873) 16.876 5.435 ( 4.931 3.327 3.539) 6.922 5.542 ( 3.628 5.741 2.375) 7.195 6.249 ( 1.294 1.573 0.936) 2.241 6.638 ( -1.457 -6.134 -1.639) 6.514 7.278 ( 7.728 3.447 -4.958) 9.807 7.340 ( 1.571 5.312 -3.696) 6.659 7.847 ( -6.869 0.058 10.357) 12.428 11.503 ( 0.802 -3.502 -2.148) 4.186 11.942 ( -4.913 -8.504 -1.839) 9.992 12.371 ( -9.583 -13.845 4.342) 17.389 15.488 ( 5.307 8.854 0.257) 10.326 16.928 ( 3.353 -4.833 -2.414) 6.359 17.088 ( -4.228 3.828 1.026) 5.795 19.092 ( 1.464 2.513 0.129) 2.911 19.328 ( -0.560 -0.611 0.659) 1.059 39.253 ( -0.121 -0.226 0.196) 0.322 61.952 ( -5.564 -9.554 1.294) 11.131 ======================= Grid point 342 (78/162) ======================= q-point: ( 0.31 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.244 ( 4.113 8.097 -2.021) 9.304 3.613 ( -3.261 -4.604 -1.137) 5.755 3.786 ( 4.119 14.903 8.388) 17.590 4.890 ( -1.119 16.789 -5.930) 17.841 5.515 ( 2.049 0.466 1.916) 2.843 5.633 ( 5.608 -3.477 1.989) 6.892 6.285 ( 1.145 1.575 1.790) 2.645 6.547 ( -1.546 -6.380 1.734) 6.790 7.354 ( -2.905 6.744 -4.636) 8.683 7.489 ( 9.366 1.726 -2.198) 9.774 7.734 ( -5.127 -1.744 3.854) 6.647 11.522 ( 1.783 1.482 -0.172) 2.325 11.800 ( -3.803 -4.388 -1.644) 6.035 12.104 ( -4.700 -13.500 4.500) 14.986 15.647 ( 2.634 7.987 0.250) 8.414 16.859 ( -6.471 2.361 -0.538) 6.910 17.121 ( 5.757 -4.907 -1.608) 7.733 19.136 ( 0.235 3.215 0.213) 3.230 19.311 ( 0.224 -1.947 0.684) 2.076 39.249 ( 0.037 -0.404 0.205) 0.455 61.808 ( -2.688 -5.081 0.832) 5.809 ======================= Grid point 343 (79/162) ======================= q-point: ( 0.38 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.354 ( -0.276 4.100 -3.019) 5.100 3.517 ( -2.448 -1.380 -0.105) 2.812 3.908 ( -4.219 9.080 9.049) 13.496 4.979 ( -7.730 15.664 -5.024) 18.176 5.522 ( -0.024 -1.848 1.086) 2.144 5.663 ( 4.331 -7.859 1.505) 9.099 6.307 ( -0.977 1.407 1.949) 2.595 6.487 ( 2.018 -4.639 3.076) 5.921 7.353 ( -5.008 7.097 -6.303) 10.732 7.570 ( -3.972 -0.554 1.553) 4.300 7.710 ( 7.876 -2.943 0.091) 8.408 11.544 ( -3.640 3.458 0.110) 5.022 11.742 ( 0.656 -0.855 -1.076) 1.523 11.995 ( 7.055 -10.352 4.407) 13.280 15.712 ( -3.016 5.092 0.200) 5.922 16.805 ( -4.025 5.839 -0.471) 7.107 17.153 ( 5.292 -7.895 -1.914) 9.696 19.156 ( -1.786 3.069 0.245) 3.559 19.303 ( 1.468 -2.437 0.703) 2.931 39.247 ( 0.226 -0.397 0.188) 0.495 61.760 ( 1.128 -1.929 0.743) 2.354 ======================= Grid point 345 (80/162) ======================= q-point: (-0.56 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.267 ( -8.768 -1.698 -1.417) 9.043 3.549 ( 0.514 5.976 -1.495) 6.181 3.826 ( -10.176 0.762 8.025) 12.982 4.919 ( -12.913 7.582 -5.313) 15.889 5.489 ( -2.095 -0.703 1.848) 2.881 5.629 ( -0.342 -5.562 1.481) 5.766 6.281 ( -2.142 0.141 1.772) 2.783 6.531 ( 5.248 -0.410 1.689) 5.528 7.327 ( -6.141 7.001 -6.737) 11.494 7.459 ( -5.548 -2.841 -1.909) 6.519 7.814 ( 6.587 -4.006 5.908) 9.713 11.492 ( -3.348 1.739 -1.034) 3.912 11.801 ( 5.657 0.990 -1.745) 6.002 12.123 ( 14.655 -4.254 5.101) 16.090 15.645 ( -8.333 1.863 0.195) 8.541 16.838 ( -0.208 7.514 -1.154) 7.605 17.144 ( 2.903 -8.342 -0.928) 8.881 19.136 ( -2.902 1.415 0.207) 3.236 19.313 ( 1.664 -1.289 0.725) 2.226 39.249 ( 0.327 -0.228 0.203) 0.447 61.808 ( 5.768 -0.244 0.842) 5.835 ======================= Grid point 359 (81/162) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.387 ( 2.691 6.013 -1.768) 6.821 3.511 ( -1.805 -4.954 -1.420) 5.460 4.004 ( 3.184 5.906 10.697) 12.627 5.166 ( 4.646 9.351 -5.997) 12.041 5.509 ( 1.327 -0.953 1.619) 2.300 5.546 ( -3.336 -3.802 0.749) 5.113 6.331 ( 1.740 2.977 2.668) 4.360 6.432 ( -2.575 -4.799 2.835) 6.139 7.492 ( 1.947 5.855 -4.287) 7.513 7.515 ( 4.723 2.086 -1.013) 5.262 7.657 ( -5.711 -5.827 0.168) 8.160 11.612 ( 4.741 6.909 1.782) 8.566 11.738 ( -1.127 -1.782 -1.927) 2.857 11.855 ( -6.779 -10.797 4.113) 13.396 15.765 ( 1.946 3.334 0.328) 3.874 16.909 ( 2.011 2.593 -1.211) 3.498 17.028 ( -2.809 -3.937 -1.434) 5.044 19.197 ( 1.598 2.745 0.367) 3.198 19.267 ( -1.358 -2.309 0.573) 2.739 39.243 ( -0.095 -0.167 0.086) 0.210 61.741 ( -0.983 -1.697 0.877) 2.148 ======================= Grid point 542 (82/162) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 0.000 0.000 6.565) 6.565 0.427 ( 0.000 -0.000 6.565) 6.565 2.382 ( -0.000 -0.000 50.595) 50.595 2.814 ( 0.000 0.000 -1.356) 1.356 2.814 ( -0.000 -0.000 -1.356) 1.356 4.872 ( -0.000 0.000 -34.945) 34.945 5.881 ( -0.000 0.000 -0.323) 0.323 5.881 ( 0.000 0.000 -0.323) 0.323 6.540 ( 0.000 0.000 0.075) 0.075 6.540 ( 0.000 -0.000 0.075) 0.075 9.929 ( -0.000 0.000 5.092) 5.092 13.192 ( 0.000 -0.000 0.752) 0.752 13.192 ( 0.000 -0.000 0.752) 0.752 14.693 ( 0.000 0.000 0.595) 0.595 15.094 ( 0.000 0.000 -0.301) 0.301 15.094 ( -0.000 -0.000 -0.301) 0.301 16.825 ( 0.000 0.000 0.644) 0.644 18.888 ( 0.000 0.000 -0.099) 0.099 18.888 ( 0.000 -0.000 -0.099) 0.099 39.329 ( 0.000 0.000 0.070) 0.070 66.973 ( 0.000 -0.000 0.015) 0.015 ======================= Grid point 543 (83/162) ======================= q-point: ( 0.06 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 17.301 9.989 7.372) 21.295 1.020 ( 33.236 19.189 3.307) 38.520 2.276 ( -4.332 -2.501 36.405) 36.747 2.862 ( 3.580 2.067 -1.741) 4.486 3.092 ( 20.046 11.574 8.870) 24.789 4.867 ( -0.141 -0.081 -33.259) 33.260 5.899 ( 1.101 0.636 -0.752) 1.477 5.965 ( 6.598 3.809 -5.005) 9.116 6.552 ( 1.704 0.984 0.681) 2.082 6.775 ( 18.481 10.670 -0.174) 21.341 9.527 ( -29.669 -17.129 10.306) 35.775 13.171 ( -2.591 -1.496 0.174) 2.997 13.298 ( 4.410 2.546 1.442) 5.293 14.760 ( -15.795 -9.119 1.659) 18.314 15.039 ( 18.350 10.595 -5.711) 21.945 15.079 ( -0.719 -0.415 0.139) 0.841 16.795 ( -2.698 -1.557 2.179) 3.802 18.892 ( 0.358 0.207 -0.108) 0.428 18.960 ( 5.321 3.072 -2.051) 6.478 39.296 ( -2.437 -1.407 0.092) 2.815 66.466 ( -39.599 -22.862 13.369) 47.639 ======================= Grid point 544 (84/162) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 20.461 11.813 6.399) 24.478 1.698 ( 22.723 13.119 15.306) 30.377 2.327 ( 11.505 6.643 13.015) 18.598 2.977 ( 6.500 3.753 -2.030) 7.775 3.618 ( 24.805 14.321 10.833) 30.622 4.881 ( 1.744 1.007 -27.765) 27.838 5.931 ( 1.660 0.958 -1.221) 2.273 6.139 ( 8.302 4.793 -8.913) 13.090 6.614 ( 3.611 2.085 1.413) 4.402 7.274 ( 22.586 13.040 0.348) 26.083 8.793 ( -31.747 -18.329 11.404) 38.391 13.070 ( -6.270 -3.620 -0.499) 7.258 13.241 ( -9.892 -5.711 9.914) 15.124 14.214 ( -25.403 -14.667 -8.331) 30.493 15.067 ( -0.215 -0.124 0.636) 0.683 15.692 ( 31.373 18.113 -8.295) 37.165 16.734 ( -2.017 -1.165 6.073) 6.504 18.904 ( 0.635 0.367 -0.102) 0.741 19.085 ( 5.041 2.911 -3.249) 6.667 39.242 ( -1.861 -1.075 -0.525) 2.213 65.411 ( -48.507 -28.006 24.171) 61.004 ======================= Grid point 545 (85/162) ======================= q-point: ( 0.19 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 19.398 11.199 5.237) 23.002 2.039 ( 10.701 6.178 25.515) 28.349 2.792 ( 24.743 14.286 -9.294) 30.045 3.156 ( 8.989 5.190 -1.982) 10.567 4.188 ( 24.296 14.027 8.776) 29.395 4.965 ( 6.018 3.475 -18.411) 19.679 5.976 ( 2.270 1.311 -1.546) 3.044 6.337 ( 8.858 5.114 -10.030) 14.325 6.710 ( 4.589 2.650 1.973) 5.655 7.710 ( 12.608 7.279 7.144) 16.216 8.150 ( -21.985 -12.693 3.571) 25.636 12.868 ( -21.107 -12.186 12.868) 27.561 12.883 ( -9.962 -5.751 -0.914) 11.539 13.715 ( -17.804 -10.279 -13.512) 24.601 15.075 ( 0.956 0.552 0.896) 1.422 16.332 ( 22.527 13.006 -12.902) 29.036 16.722 ( 1.868 1.078 13.215) 13.390 18.921 ( 0.823 0.475 -0.083) 0.954 19.186 ( 3.825 2.208 -2.230) 4.947 39.218 ( -0.227 -0.131 -1.115) 1.146 64.350 ( -43.216 -24.951 20.204) 53.836 ======================= Grid point 546 (86/162) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 16.946 9.784 3.672) 19.909 2.287 ( 11.385 6.573 17.204) 21.652 3.320 ( 20.059 11.581 -12.464) 26.303 3.380 ( 10.306 5.950 -1.563) 12.003 4.699 ( 19.865 11.469 4.254) 23.329 5.173 ( 12.256 7.076 -6.896) 15.743 6.034 ( 2.831 1.634 -1.630) 3.652 6.530 ( 7.470 4.313 -10.508) 13.595 6.817 ( 4.587 2.648 2.154) 5.718 7.568 ( -15.246 -8.802 2.705) 17.811 8.068 ( 5.388 3.111 7.860) 10.024 12.376 ( -20.152 -11.634 4.296) 23.662 12.622 ( -12.650 -7.304 -0.863) 14.633 13.362 ( -13.951 -8.054 -7.460) 17.752 15.111 ( 2.185 1.262 0.766) 2.637 16.602 ( 2.756 1.591 -10.480) 10.952 16.921 ( 13.810 7.973 12.080) 20.005 18.941 ( 0.898 0.519 -0.063) 1.039 19.265 ( 3.171 1.831 -0.694) 3.727 39.228 ( 0.920 0.531 -0.933) 1.414 63.454 ( -34.901 -20.150 12.252) 42.122 ======================= Grid point 547 (87/162) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( 13.648 7.880 1.925) 15.876 2.556 ( 11.786 6.805 8.015) 15.795 3.614 ( 9.900 5.716 -0.922) 11.469 3.680 ( 11.154 6.440 -10.027) 16.322 5.098 ( 15.312 8.841 0.733) 17.696 5.502 ( 15.495 8.946 0.748) 17.907 6.103 ( 3.054 1.763 -1.500) 3.832 6.651 ( 2.643 1.526 -9.994) 10.449 6.915 ( 3.889 2.245 1.934) 4.889 7.334 ( -4.277 -2.469 -6.074) 7.828 8.110 ( -1.840 -1.062 16.506) 16.642 11.986 ( -13.680 -7.898 -3.646) 16.211 12.320 ( -13.281 -7.668 -0.412) 15.341 13.061 ( -12.324 -7.115 -0.749) 14.250 15.170 ( 2.828 1.633 0.344) 3.284 16.625 ( 0.289 0.167 -3.248) 3.265 17.198 ( 9.696 5.598 4.515) 12.071 18.961 ( 0.848 0.490 -0.055) 0.981 19.332 ( 2.706 1.562 0.465) 3.159 39.254 ( 1.277 0.737 -0.254) 1.496 62.756 ( -26.013 -15.018 5.931) 30.617 ======================= Grid point 548 (88/162) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( 9.661 5.578 0.330) 11.160 2.814 ( 10.557 6.095 0.877) 12.222 3.819 ( 7.745 4.472 -0.266) 8.947 3.836 ( 2.891 1.669 -5.186) 6.167 5.405 ( 11.312 6.531 0.071) 13.062 5.840 ( 13.359 7.713 2.871) 15.691 6.169 ( 2.620 1.513 -1.255) 3.276 6.670 ( 0.042 0.024 -8.260) 8.261 6.992 ( 2.850 1.645 1.452) 3.597 7.331 ( 1.829 1.056 -10.053) 10.272 8.021 ( -4.433 -2.560 19.009) 19.686 11.740 ( -8.341 -4.816 -7.066) 11.946 12.034 ( -11.215 -6.475 0.195) 12.951 12.808 ( -9.340 -5.393 3.617) 11.376 15.234 ( 2.574 1.486 -0.137) 2.976 16.628 ( -0.043 -0.025 -0.428) 0.431 17.368 ( 5.438 3.140 0.698) 6.318 18.979 ( 0.672 0.388 -0.065) 0.778 19.387 ( 2.064 1.192 1.056) 2.607 39.282 ( 1.047 0.604 0.443) 1.288 62.263 ( -17.111 -9.879 2.089) 19.869 ======================= Grid point 549 (89/162) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.740 ( 5.141 2.968 -0.830) 5.995 3.028 ( 7.848 4.531 -4.686) 10.202 3.840 ( -1.767 -1.020 -0.487) 2.098 3.958 ( 4.183 2.415 0.235) 4.835 5.602 ( 5.746 3.317 0.316) 6.642 6.087 ( 7.557 4.363 4.114) 9.647 6.217 ( 1.424 0.822 -0.990) 1.919 6.675 ( 0.411 0.237 -6.369) 6.387 7.044 ( 1.674 0.967 0.923) 2.142 7.319 ( -4.063 -2.346 -3.476) 5.839 7.990 ( 2.921 1.686 9.788) 10.353 11.581 ( -5.910 -3.412 -6.067) 9.131 11.827 ( -6.487 -3.745 0.693) 7.522 12.652 ( -3.995 -2.307 4.929) 6.752 15.281 ( 1.484 0.857 -0.472) 1.777 16.622 ( -0.511 -0.295 1.340) 1.464 17.460 ( 2.863 1.653 -1.938) 3.833 18.991 ( 0.384 0.222 -0.087) 0.452 19.425 ( 1.209 0.698 1.215) 1.851 39.300 ( 0.547 0.316 0.903) 1.102 61.972 ( -8.417 -4.860 0.169) 9.721 ======================= Grid point 550 (90/162) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.803 ( 0.328 0.189 -1.387) 1.437 3.153 ( 2.457 1.419 -8.638) 9.093 3.794 ( -1.372 -0.792 2.728) 3.154 4.004 ( -0.217 -0.125 0.505) 0.564 5.666 ( -0.155 -0.090 0.900) 0.918 6.154 ( -2.080 -1.201 5.383) 5.895 6.230 ( -0.268 -0.154 -0.763) 0.823 6.688 ( 0.726 0.419 -4.565) 4.641 7.068 ( 0.423 0.244 0.524) 0.716 7.167 ( -8.058 -4.652 2.272) 9.578 8.136 ( 8.554 4.939 1.274) 9.960 11.465 ( -4.026 -2.324 -3.312) 5.708 11.751 ( -0.056 -0.032 0.903) 0.906 12.632 ( 2.134 1.232 3.920) 4.630 15.298 ( -0.075 -0.043 -0.555) 0.562 16.601 ( -1.349 -0.779 2.396) 2.858 17.508 ( 1.541 0.890 -3.376) 3.817 18.996 ( 0.023 0.013 -0.108) 0.112 19.442 ( 0.259 0.150 1.123) 1.163 39.306 ( -0.014 -0.008 1.062) 1.063 61.876 ( 0.073 0.042 -0.428) 0.437 ======================= Grid point 552 (91/162) ======================= q-point: (-0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.755 ( -4.514 -2.606 -1.270) 5.365 3.121 ( -5.117 -2.955 -7.012) 9.170 3.801 ( 1.746 1.008 -0.058) 2.017 3.948 ( -4.636 -2.677 0.540) 5.381 5.597 ( -5.795 -3.346 1.449) 6.847 6.003 ( -10.529 -6.079 5.455) 13.325 6.205 ( -1.924 -1.111 -0.608) 2.304 6.697 ( -0.363 -0.209 -2.762) 2.793 6.992 ( -6.383 -3.685 1.620) 7.546 7.063 ( -0.856 -0.494 0.330) 1.042 8.328 ( 7.217 4.167 1.385) 8.448 11.418 ( 0.501 0.289 -1.681) 1.778 11.824 ( 6.306 3.641 0.786) 7.324 12.736 ( 6.550 3.782 2.212) 7.880 15.279 ( -1.550 -0.895 -0.391) 1.832 16.558 ( -2.476 -1.430 2.919) 4.086 17.534 ( 0.727 0.420 -3.801) 3.893 18.992 ( -0.352 -0.203 -0.115) 0.423 19.437 ( -0.673 -0.389 0.846) 1.149 39.300 ( -0.566 -0.327 0.920) 1.128 61.975 ( 8.536 4.928 0.077) 9.857 ======================= Grid point 553 (92/162) ======================= q-point: (-0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.598 ( -9.096 -5.251 -0.501) 10.515 2.942 ( -10.006 -5.777 -0.618) 11.570 3.799 ( -8.176 -4.720 0.330) 9.446 3.837 ( 0.376 0.217 -8.758) 8.768 5.405 ( -10.738 -6.200 1.758) 12.523 5.692 ( -16.407 -9.472 6.505) 20.030 6.146 ( -3.061 -1.768 -0.526) 3.574 6.662 ( -2.789 -1.610 -3.545) 4.790 6.916 ( 0.712 0.411 1.400) 1.624 7.029 ( -2.124 -1.226 0.307) 2.472 8.433 ( 1.524 0.880 4.547) 4.876 11.511 ( 8.054 4.650 -0.881) 9.341 12.025 ( 10.847 6.263 0.464) 12.534 12.914 ( 8.654 4.996 0.229) 9.995 15.232 ( -2.410 -1.391 -0.082) 2.784 16.486 ( -3.884 -2.243 3.417) 5.638 17.539 ( -0.421 -0.243 -3.984) 4.013 18.980 ( -0.674 -0.389 -0.103) 0.785 19.411 ( -1.547 -0.893 0.303) 1.811 39.281 ( -1.046 -0.604 0.468) 1.295 62.268 ( 17.157 9.905 1.939) 19.905 ======================= Grid point 554 (93/162) ======================= q-point: (-0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( -13.064 -7.543 0.746) 15.103 2.682 ( -12.385 -7.151 7.267) 16.042 3.585 ( -10.211 -5.895 -0.116) 11.791 3.767 ( -7.647 -4.415 -18.416) 20.424 5.132 ( -12.086 -6.978 1.765) 14.067 5.266 ( -20.488 -11.829 8.525) 25.147 6.070 ( -3.445 -1.989 -0.458) 4.005 6.570 ( -5.149 -2.973 -5.462) 8.074 6.966 ( -3.350 -1.934 0.329) 3.882 7.056 ( 11.667 6.736 2.673) 13.735 8.385 ( -5.863 -3.385 6.353) 9.284 11.796 ( 16.882 9.747 1.650) 19.564 12.300 ( 12.701 7.333 0.177) 14.667 13.119 ( 9.107 5.258 -2.426) 10.792 15.175 ( -2.379 -1.373 0.191) 2.754 16.376 ( -5.903 -3.408 4.384) 8.104 17.507 ( -2.621 -1.513 -4.849) 5.716 18.962 ( -0.883 -0.510 -0.080) 1.023 19.366 ( -2.395 -1.383 -0.647) 2.841 39.254 ( -1.262 -0.729 -0.235) 1.477 62.762 ( 25.973 14.996 5.778) 30.543 ======================= Grid point 555 (94/162) ======================= q-point: (-0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( -16.123 -9.309 2.061) 18.731 2.388 ( -13.052 -7.535 15.848) 21.870 3.345 ( -10.502 -6.063 -0.646) 12.144 3.447 ( -20.446 -11.805 -19.889) 30.870 4.757 ( -23.488 -13.561 10.820) 29.200 4.915 ( -6.503 -3.755 -5.503) 9.310 5.994 ( -3.100 -1.790 -0.334) 3.595 6.434 ( -6.559 -3.787 -6.490) 9.974 6.877 ( -4.354 -2.514 0.260) 5.034 7.441 ( 21.486 12.405 5.479) 25.407 8.167 ( -13.019 -7.517 4.932) 15.822 12.280 ( 25.161 14.527 7.689) 30.054 12.587 ( 12.033 6.947 0.149) 13.895 13.325 ( 8.899 5.138 -6.539) 12.180 15.129 ( -1.596 -0.921 0.244) 1.858 16.205 ( -9.378 -5.414 5.533) 12.160 17.410 ( -5.934 -3.426 -6.692) 9.578 18.941 ( -0.945 -0.546 -0.059) 1.093 19.301 ( -3.327 -1.921 -2.019) 4.340 39.228 ( -0.907 -0.524 -0.924) 1.397 63.457 ( 34.811 20.098 12.145) 41.991 ======================= Grid point 556 (95/162) ======================= q-point: (-0.19 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( -18.261 -10.543 2.924) 21.288 2.087 ( -13.810 -7.973 22.011) 27.180 2.882 ( -26.698 -15.414 -9.932) 32.389 3.118 ( -9.052 -5.226 -1.009) 10.501 4.193 ( -25.457 -14.698 11.218) 31.463 4.837 ( -1.022 -0.590 -17.480) 17.520 5.932 ( -2.244 -1.295 -0.165) 2.596 6.277 ( -6.998 -4.041 -7.461) 10.999 6.771 ( -4.787 -2.764 0.064) 5.528 7.762 ( -17.209 -9.936 3.839) 20.239 8.051 ( 26.419 15.253 7.858) 31.502 12.838 ( 9.682 5.590 0.427) 11.188 12.912 ( 27.972 16.150 17.304) 36.642 13.546 ( 11.853 6.843 -13.387) 19.145 15.104 ( -0.585 -0.338 0.026) 0.676 15.926 ( -15.496 -8.946 5.120) 18.611 17.236 ( -9.022 -5.209 -8.209) 13.263 18.920 ( -0.855 -0.493 -0.051) 0.988 19.212 ( -4.463 -2.577 -3.423) 6.187 39.218 ( 0.231 0.134 -1.114) 1.146 64.351 ( 43.136 24.904 20.163) 53.735 ======================= Grid point 557 (96/162) ======================= q-point: (-0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -19.513 -11.266 3.133) 22.748 1.664 ( -25.760 -14.872 12.458) 32.248 2.385 ( -12.918 -7.458 15.614) 21.593 2.942 ( -6.199 -3.579 -1.106) 7.243 3.613 ( -24.607 -14.207 11.074) 30.496 4.840 ( 0.862 0.498 -27.513) 27.531 5.893 ( -1.196 -0.691 -0.044) 1.382 6.120 ( -6.642 -3.835 -7.822) 10.954 6.665 ( -4.320 -2.494 -0.153) 4.991 7.264 ( -23.787 -13.733 0.057) 27.467 8.764 ( 33.626 19.414 12.795) 40.882 13.025 ( 6.661 3.846 0.808) 7.734 13.346 ( 7.310 4.220 10.852) 13.748 14.031 ( 31.340 18.094 -6.043) 36.690 15.099 ( 0.028 0.016 -0.299) 0.300 15.481 ( -23.079 -13.325 1.401) 26.686 17.021 ( -9.089 -5.247 -6.295) 12.238 18.902 ( -0.633 -0.366 -0.059) 0.734 19.096 ( -5.692 -3.286 -3.864) 7.624 39.242 ( 1.862 1.075 -0.526) 2.213 65.411 ( 48.478 27.989 24.171) 60.973 ======================= Grid point 558 (97/162) ======================= q-point: (-0.06 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -18.454 -10.654 3.491) 21.592 0.949 ( -33.572 -19.383 4.977) 39.084 2.294 ( 2.752 1.589 36.997) 37.133 2.839 ( -2.753 -1.590 -1.137) 3.376 3.098 ( -19.555 -11.290 8.116) 23.994 4.862 ( 0.825 0.476 -33.226) 33.240 5.877 ( -0.236 -0.136 -0.077) 0.283 5.974 ( -6.029 -3.481 -5.150) 8.659 6.581 ( -2.864 -1.654 -0.202) 3.313 6.754 ( -18.268 -10.547 0.384) 21.098 9.524 ( 30.153 17.409 10.476) 36.359 13.143 ( 3.631 2.096 0.979) 4.305 13.335 ( -6.689 -3.862 0.511) 7.741 14.752 ( 25.446 14.692 2.226) 29.467 14.952 ( -18.753 -10.827 -2.036) 21.750 15.100 ( -0.035 -0.020 -0.461) 0.462 16.859 ( -4.272 -2.467 -1.161) 5.068 18.891 ( -0.323 -0.186 -0.079) 0.381 18.962 ( -5.476 -3.161 -2.125) 6.670 39.296 ( 2.437 1.407 0.092) 2.816 66.466 ( 39.600 22.863 13.373) 47.642 ======================= Grid point 560 (98/162) ======================= q-point: ( 0.06 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 8.134 23.944 4.987) 25.775 1.512 ( 18.182 26.803 8.863) 33.578 2.294 ( 1.626 6.999 22.452) 23.574 2.932 ( 4.840 5.494 -1.646) 7.505 3.461 ( 13.707 23.482 10.993) 29.328 4.859 ( 1.017 -0.586 -29.569) 29.592 5.905 ( 2.084 0.581 -0.545) 2.231 6.083 ( 4.451 6.900 -7.918) 11.406 6.619 ( 0.514 4.944 0.531) 4.999 7.124 ( 13.956 22.741 -0.207) 26.683 8.981 ( -18.537 -33.779 12.524) 40.515 13.082 ( -1.751 -6.548 0.451) 6.793 13.336 ( -5.525 -2.163 6.707) 8.955 14.306 ( -11.750 -32.945 -3.654) 35.168 15.041 ( -1.004 0.126 -0.283) 1.051 15.453 ( 21.822 24.548 -2.803) 32.964 16.860 ( -6.563 7.819 -0.705) 10.232 18.900 ( 0.409 0.583 -0.084) 0.717 19.056 ( 2.952 5.742 -3.423) 7.307 39.255 ( -1.287 -2.230 -0.306) 2.592 65.708 ( -27.907 -48.331 23.060) 60.386 ======================= Grid point 561 (99/162) ======================= q-point: ( 0.12 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 12.337 22.530 5.236) 26.215 1.945 ( 10.260 11.514 24.088) 28.602 2.589 ( 16.612 19.280 -4.181) 25.791 3.099 ( 6.401 8.475 -2.003) 10.808 3.976 ( 19.356 20.918 10.409) 30.341 4.901 ( 4.082 1.217 -22.071) 22.478 5.952 ( 2.228 1.380 -1.118) 2.849 6.252 ( 7.238 6.306 -9.250) 13.331 6.698 ( 2.174 5.890 1.408) 6.434 7.579 ( 14.051 16.073 3.145) 21.579 8.337 ( -19.952 -25.553 8.060) 33.407 12.931 ( -7.065 -10.946 1.561) 13.121 13.076 ( -14.963 -11.755 12.534) 22.785 13.817 ( -11.534 -21.892 -13.121) 28.008 15.037 ( 1.467 -1.360 0.349) 2.031 16.091 ( 24.267 19.225 -4.053) 31.224 16.817 ( -7.191 8.485 2.790) 11.467 18.916 ( 0.595 0.859 -0.080) 1.048 19.156 ( 2.923 3.909 -2.960) 5.708 39.222 ( -0.605 -0.732 -0.989) 1.371 64.711 ( -34.560 -39.846 22.594) 57.382 ======================= Grid point 562 (100/162) ======================= q-point: ( 0.19 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( 11.881 20.874 4.396) 24.417 2.197 ( 8.654 9.865 20.778) 24.575 3.103 ( 19.617 16.006 -12.602) 28.281 3.315 ( 7.522 10.820 -1.883) 13.311 4.500 ( 18.885 16.918 6.980) 26.298 5.041 ( 9.480 4.311 -11.513) 15.524 6.009 ( 2.441 2.190 -1.419) 3.573 6.443 ( 7.833 5.365 -9.834) 13.670 6.802 ( 2.660 6.302 1.912) 7.103 7.694 ( -11.776 -13.067 7.634) 19.175 8.013 ( 4.447 3.413 2.745) 6.242 12.540 ( -16.836 -19.531 7.094) 26.744 12.759 ( -11.545 -7.820 0.593) 13.957 13.467 ( -10.231 -13.446 -10.033) 19.650 15.067 ( 3.051 -0.267 0.605) 3.122 16.595 ( 12.764 12.459 -11.853) 21.416 16.809 ( 0.585 6.384 12.816) 14.330 18.937 ( 0.634 1.135 -0.064) 1.301 19.235 ( 2.652 2.628 -1.464) 4.010 39.220 ( 0.480 0.329 -1.107) 1.251 63.785 ( -31.901 -30.542 15.364) 46.761 ======================= Grid point 563 (101/162) ======================= q-point: ( 0.25 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( 9.525 19.603 2.833) 21.978 2.452 ( 9.426 9.890 11.918) 18.130 3.506 ( 12.474 7.325 -8.239) 16.647 3.579 ( 9.491 13.336 -5.174) 17.167 4.936 ( 15.069 12.074 2.119) 19.426 5.315 ( 15.127 7.051 -1.437) 16.751 6.078 ( 2.605 2.796 -1.421) 4.077 6.604 ( 5.205 2.950 -9.944) 11.605 6.906 ( 2.113 6.085 1.899) 6.716 7.373 ( -7.113 -9.887 -2.216) 12.379 8.120 ( 0.938 1.820 12.620) 12.785 12.100 ( -12.929 -15.409 -0.701) 20.127 12.469 ( -12.842 -8.212 -0.395) 15.249 13.171 ( -10.529 -10.693 -3.292) 15.363 15.133 ( 3.606 1.624 0.454) 3.981 16.695 ( -4.621 6.745 -6.230) 10.279 17.044 ( 13.431 4.191 7.634) 16.008 18.959 ( 0.524 1.364 -0.051) 1.462 19.302 ( 2.588 1.763 -0.078) 3.133 39.240 ( 1.124 0.664 -0.598) 1.436 63.025 ( -26.040 -22.296 8.306) 35.273 ======================= Grid point 564 (102/162) ======================= q-point: ( 0.31 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( 5.246 18.513 1.370) 19.291 2.708 ( 9.744 8.287 4.117) 13.438 3.726 ( 7.672 3.344 -4.074) 9.308 3.831 ( 5.061 10.818 -4.346) 12.709 5.270 ( 12.340 8.177 0.223) 14.805 5.656 ( 15.658 6.260 2.463) 17.042 6.150 ( 2.357 3.035 -1.183) 4.021 6.664 ( 0.775 -0.115 -8.632) 8.668 6.989 ( 1.105 4.784 1.417) 5.110 7.292 ( 2.888 -1.323 -8.584) 9.153 8.075 ( -4.773 -2.448 18.083) 18.862 11.802 ( -7.392 -10.139 -5.898) 13.864 12.170 ( -12.347 -7.456 -0.126) 14.424 12.898 ( -9.418 -9.142 1.946) 13.269 15.216 ( 2.882 3.455 0.072) 4.500 16.673 ( -3.645 3.763 -1.871) 5.563 17.264 ( 9.091 1.211 2.532) 9.515 18.981 ( 0.274 1.504 -0.050) 1.530 19.358 ( 2.399 1.000 0.777) 2.713 39.267 ( 1.222 0.457 0.102) 1.308 62.453 ( -18.934 -15.031 3.562) 24.436 ======================= Grid point 565 (103/162) ======================= q-point: ( 0.38 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.785 ( 0.583 15.179 0.679) 15.206 2.945 ( 8.386 7.392 -2.304) 11.414 3.822 ( 2.322 -1.352 -1.926) 3.306 3.985 ( 0.970 10.525 -1.001) 10.617 5.514 ( 8.561 4.263 0.169) 9.566 5.945 ( 12.111 2.651 3.302) 12.829 6.215 ( 1.577 3.081 -0.660) 3.523 6.666 ( 0.455 -0.448 -6.912) 6.941 7.038 ( 0.397 2.380 0.730) 2.521 7.358 ( 1.261 2.452 -7.950) 8.414 7.968 ( -2.051 -3.036 15.513) 15.940 11.625 ( -4.492 -6.215 -6.643) 10.145 11.919 ( -9.089 -5.220 0.312) 10.486 12.684 ( -5.428 -7.185 4.656) 10.137 15.291 ( 1.035 4.563 -0.309) 4.689 16.649 ( -2.311 1.642 0.346) 2.856 17.391 ( 5.720 -0.692 -0.661) 5.799 18.997 ( -0.085 1.519 -0.062) 1.522 19.402 ( 1.908 0.244 1.125) 2.229 39.288 ( 0.963 0.016 0.652) 1.163 62.076 ( -11.333 -8.671 0.956) 14.301 ======================= Grid point 566 (104/162) ======================= q-point: ( 0.44 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.892 ( -3.410 11.487 -0.081) 11.983 3.121 ( 4.265 4.933 -6.857) 9.463 3.807 ( -1.126 -1.722 1.636) 2.629 4.070 ( -2.282 8.545 -0.263) 8.848 5.640 ( 3.288 0.455 0.618) 3.376 6.097 ( 5.080 -2.677 3.784) 6.877 6.259 ( -0.258 2.626 0.471) 2.680 6.673 ( 0.937 -0.464 -5.262) 5.365 7.045 ( -0.479 -1.214 0.571) 1.424 7.322 ( -8.089 3.246 0.494) 8.730 8.010 ( 8.428 0.075 3.837) 9.261 11.504 ( -3.955 -3.886 -4.287) 7.008 11.773 ( -3.450 -1.785 0.598) 3.930 12.587 ( 1.049 -4.300 4.633) 6.408 15.335 ( -1.333 4.509 -0.509) 4.730 16.625 ( -1.744 0.443 1.748) 2.508 17.458 ( 3.786 -1.781 -2.697) 4.978 19.007 ( -0.503 1.394 -0.079) 1.484 19.428 ( 1.172 -0.454 1.150) 1.704 39.299 ( 0.548 -0.403 0.934) 1.156 61.891 ( -3.494 -3.190 -0.159) 4.734 ======================= Grid point 567 (105/162) ======================= q-point: (-0.50 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( -7.867 8.558 -0.403) 11.631 3.165 ( -2.231 -0.250 -7.970) 8.281 3.785 ( 0.097 -0.141 2.331) 2.338 4.072 ( -6.404 6.894 -0.418) 9.419 5.636 ( -2.288 -2.787 1.204) 3.802 6.061 ( -3.725 -7.031 4.643) 9.213 6.246 ( -2.792 0.878 0.380) 2.952 6.688 ( 0.987 -0.504 -3.130) 3.321 6.989 ( -2.528 -4.680 0.943) 5.402 7.207 ( -8.728 5.083 1.241) 10.176 8.198 ( 10.863 1.332 0.330) 10.949 11.420 ( -1.829 -1.973 -2.048) 3.381 11.772 ( 3.150 2.058 0.640) 3.817 12.632 ( 6.910 -1.256 3.223) 7.727 15.333 ( -3.387 3.261 -0.445) 4.723 16.595 ( -2.227 0.393 2.454) 3.337 17.492 ( 2.804 -2.571 -3.530) 5.189 19.007 ( -0.915 1.145 -0.092) 1.468 19.433 ( 0.312 -1.023 0.985) 1.454 39.299 ( 0.050 -0.687 0.943) 1.168 61.892 ( 4.645 1.490 -0.203) 4.882 ======================= Grid point 568 (106/162) ======================= q-point: (-0.44 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.791 ( -12.564 5.914 -0.106) 13.887 3.048 ( -8.153 -4.254 -3.599) 9.876 3.788 ( -0.022 -1.995 -1.712) 2.629 3.998 ( -9.428 6.779 -2.398) 11.857 5.509 ( -7.751 -5.304 1.612) 9.529 5.840 ( -11.671 -9.775 5.492) 16.184 6.196 ( -3.568 0.003 -0.163) 3.572 6.682 ( -0.944 -1.190 -1.871) 2.410 6.900 ( -1.787 -3.055 0.111) 3.542 7.130 ( -6.294 4.520 0.067) 7.749 8.363 ( 6.875 -0.452 3.021) 7.523 11.429 ( 4.290 0.858 -1.393) 4.592 11.914 ( 8.794 5.229 0.440) 10.241 12.781 ( 10.136 0.808 1.545) 10.285 15.287 ( -4.398 1.255 -0.176) 4.578 16.553 ( -3.792 1.436 2.817) 4.937 17.504 ( 2.060 -3.578 -3.628) 5.496 18.998 ( -1.248 0.819 -0.091) 1.496 19.418 ( -0.588 -1.441 0.624) 1.677 39.288 ( -0.508 -0.825 0.672) 1.179 62.080 ( 13.274 5.484 0.840) 14.387 ======================= Grid point 569 (107/162) ======================= q-point: (-0.38 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( -16.893 3.353 0.746) 17.239 2.823 ( -11.607 -5.937 3.182) 13.420 3.697 ( -7.031 -4.270 -2.835) 8.701 3.895 ( -9.463 3.497 -10.861) 14.823 5.278 ( -11.832 -6.051 1.963) 13.434 5.484 ( -17.496 -10.825 7.361) 21.852 6.126 ( -4.235 -0.367 -0.355) 4.265 6.628 ( -3.873 -1.577 -4.418) 6.083 6.914 ( 5.154 0.703 1.446) 5.399 7.074 ( -4.544 3.887 -0.076) 5.980 8.404 ( -0.140 -3.527 6.181) 7.118 11.603 ( 13.158 4.403 -0.465) 13.882 12.159 ( 12.112 7.003 0.171) 13.992 12.979 ( 11.171 1.712 -0.576) 11.317 15.214 ( -4.050 -0.806 0.120) 4.131 16.489 ( -6.461 3.089 3.474) 7.960 17.486 ( 0.755 -5.189 -3.925) 6.550 18.981 ( -1.444 0.481 -0.076) 1.524 19.385 ( -1.504 -1.730 -0.044) 2.292 39.266 ( -1.001 -0.818 0.123) 1.299 62.458 ( 22.513 8.824 3.420) 24.422 ======================= Grid point 570 (108/162) ======================= q-point: (-0.31 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( -20.316 0.983 1.935) 20.431 2.545 ( -13.323 -6.361 11.099) 18.471 3.491 ( -11.477 -4.132 -3.282) 12.632 3.680 ( -16.408 -4.349 -17.311) 24.245 5.025 ( -13.681 -4.327 4.274) 14.972 5.040 ( -18.926 -9.185 4.503) 21.514 6.048 ( -4.259 -0.326 -0.426) 4.293 6.521 ( -6.472 -1.697 -6.230) 9.142 6.945 ( -4.253 0.086 0.918) 4.352 7.207 ( 15.594 7.399 2.551) 17.447 8.286 ( -8.014 -5.924 6.591) 11.948 11.969 ( 22.557 7.378 3.124) 23.937 12.448 ( 12.800 7.357 0.180) 14.765 13.189 ( 11.044 1.975 -3.739) 11.826 15.140 ( -2.568 -2.365 0.247) 3.500 16.385 ( -10.490 4.677 4.678) 12.402 17.418 ( -1.673 -7.552 -5.129) 9.281 18.959 ( -1.473 0.199 -0.059) 1.487 19.332 ( -2.485 -1.923 -1.114) 3.334 39.240 ( -1.125 -0.630 -0.586) 1.416 63.028 ( 32.294 11.304 8.189) 35.182 ======================= Grid point 571 (109/162) ======================= q-point: (-0.25 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( -22.693 -1.158 3.049) 22.926 2.252 ( -13.597 -5.811 19.172) 24.212 3.177 ( -21.461 -11.180 -13.439) 27.680 3.308 ( -16.704 -1.246 -3.986) 17.219 4.522 ( -26.020 -9.319 10.598) 29.600 4.887 ( -4.977 0.831 -10.526) 11.673 5.978 ( -3.616 0.089 -0.408) 3.640 6.380 ( -7.938 -1.444 -7.296) 10.878 6.847 ( -6.090 -0.842 0.586) 6.176 7.654 ( 25.046 7.965 7.185) 27.246 8.024 ( -14.331 -5.623 3.427) 15.771 12.501 ( 29.251 7.160 9.116) 31.464 12.735 ( 12.429 7.477 1.810) 14.617 13.400 ( 11.273 2.873 -9.033) 14.729 15.084 ( -0.639 -3.256 0.121) 3.320 16.207 ( -16.704 5.677 5.362) 18.439 17.274 ( -4.765 -10.311 -6.734) 13.205 18.936 ( -1.336 0.021 -0.051) 1.337 19.261 ( -3.648 -1.984 -2.454) 4.823 39.220 ( -0.518 -0.246 -1.104) 1.243 63.787 ( 42.345 12.261 15.304) 46.665 ======================= Grid point 572 (110/162) ======================= q-point: (-0.19 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( -24.195 -3.496 3.821) 24.743 1.952 ( -16.992 -4.424 21.614) 27.847 2.631 ( -25.185 -8.498 -3.080) 26.758 3.080 ( -11.023 0.431 -1.488) 11.131 3.975 ( -28.156 -6.239 11.212) 30.941 4.852 ( -1.349 1.878 -21.739) 21.861 5.929 ( -2.607 0.782 -0.396) 2.750 6.227 ( -8.365 -0.751 -8.175) 11.721 6.730 ( -5.849 -1.763 0.450) 6.126 7.589 ( -22.681 -5.428 2.063) 23.413 8.301 ( 33.568 8.063 9.751) 35.874 12.911 ( 11.723 2.440 1.323) 12.047 13.123 ( 22.043 3.534 16.600) 27.820 13.700 ( 21.127 8.653 -13.836) 26.696 15.053 ( 0.780 -3.397 -0.121) 3.487 15.904 ( -25.803 5.950 2.825) 26.631 17.062 ( -6.284 -11.942 -5.964) 14.753 18.915 ( -1.065 -0.026 -0.059) 1.067 19.167 ( -5.093 -1.672 -3.517) 6.411 39.222 ( 0.937 0.159 -0.988) 1.371 64.712 ( 51.757 9.957 22.582) 57.340 ======================= Grid point 577 (111/162) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 11.337 23.026 4.386) 26.037 2.181 ( 6.122 12.745 20.880) 25.217 3.025 ( 10.456 22.653 -13.104) 28.182 3.307 ( 7.631 12.648 -2.180) 14.932 4.420 ( 12.873 23.226 9.424) 28.177 4.939 ( 6.406 2.855 -13.024) 14.792 5.990 ( 2.521 2.559 -0.857) 3.693 6.382 ( 5.855 6.698 -8.574) 12.356 6.828 ( 2.478 6.870 1.336) 7.424 7.727 ( -8.834 -15.446 8.509) 19.724 7.982 ( 3.528 4.481 1.883) 6.006 12.576 ( -12.933 -24.172 7.627) 28.456 12.825 ( -6.684 -12.464 3.190) 14.499 13.455 ( -5.425 -14.343 -10.470) 18.568 15.038 ( 0.260 1.501 0.146) 1.530 16.394 ( 19.963 11.148 2.702) 23.024 17.021 ( -9.938 10.873 -3.108) 15.055 18.937 ( 0.756 1.272 -0.052) 1.481 19.232 ( 1.276 3.642 -2.181) 4.433 39.218 ( 0.161 0.274 -1.151) 1.194 63.913 ( -22.770 -39.333 16.512) 48.355 ======================= Grid point 578 (112/162) ======================= q-point: ( 0.19 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( 9.461 21.672 4.857) 24.141 2.434 ( 7.639 14.553 13.080) 21.006 3.382 ( 10.589 11.341 -12.334) 19.821 3.589 ( 7.941 16.704 -4.171) 18.960 4.841 ( 12.105 17.053 4.774) 21.450 5.140 ( 12.137 5.713 -3.162) 13.782 6.064 ( 2.633 3.303 -1.019) 4.345 6.543 ( 5.724 4.554 -8.912) 11.529 6.942 ( 2.278 7.284 1.795) 7.840 7.376 ( -7.902 -15.827 0.665) 17.702 8.127 ( 2.059 5.698 9.094) 10.928 12.128 ( -11.439 -20.913 1.585) 23.890 12.575 ( -9.559 -10.612 0.099) 14.283 13.210 ( -7.732 -12.302 -4.550) 15.226 15.090 ( 3.219 2.822 0.314) 4.292 16.777 ( 13.615 5.387 -3.018) 14.950 16.956 ( -7.013 8.173 3.912) 11.458 18.965 ( 0.717 1.704 -0.035) 1.849 19.285 ( 1.530 2.321 -0.719) 2.871 39.231 ( 0.706 0.719 -0.799) 1.286 63.185 ( -21.851 -29.165 9.788) 37.734 ======================= Grid point 579 (113/162) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( 8.824 13.339 4.608) 16.644 2.725 ( 4.458 22.474 5.212) 23.497 3.615 ( 8.368 3.459 -7.616) 11.832 3.880 ( 5.730 16.790 -4.555) 18.317 5.166 ( 10.078 10.901 0.857) 14.871 5.445 ( 15.328 5.894 2.628) 16.632 6.143 ( 2.460 3.675 -0.795) 4.493 6.641 ( 2.115 0.733 -7.946) 8.255 7.040 ( 0.424 6.974 1.321) 7.110 7.209 ( 2.034 -6.118 -5.555) 8.510 8.137 ( -3.906 -0.074 14.484) 15.001 11.797 ( -6.519 -14.356 -3.957) 16.256 12.294 ( -11.167 -9.484 -0.411) 14.657 12.950 ( -8.623 -11.506 0.440) 14.386 15.195 ( 4.199 4.844 0.213) 6.415 16.829 ( -7.888 5.941 -4.834) 10.995 17.089 ( 11.462 0.603 5.514) 12.734 18.994 ( 0.415 2.135 -0.021) 2.175 19.331 ( 1.823 1.140 0.331) 2.175 39.252 ( 0.956 0.497 -0.202) 1.096 62.598 ( -17.827 -20.179 4.810) 27.351 ======================= Grid point 580 (114/162) ======================= q-point: ( 0.31 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.876 ( 6.721 8.593 1.492) 11.011 3.005 ( 0.254 24.549 1.540) 24.598 3.744 ( 5.307 -0.977 -3.317) 6.334 4.101 ( 1.231 15.579 -2.808) 15.878 5.411 ( 8.613 5.944 0.210) 10.466 5.743 ( 13.852 2.486 3.217) 14.436 6.218 ( 1.978 3.552 -0.136) 4.068 6.652 ( 0.369 -0.958 -6.175) 6.260 7.083 ( -1.607 4.330 -0.518) 4.648 7.296 ( 8.133 1.880 -7.863) 11.468 8.016 ( -6.972 -3.436 15.964) 17.756 11.612 ( -2.568 -8.307 -5.949) 10.535 12.024 ( -9.958 -7.334 -0.290) 12.371 12.701 ( -6.967 -10.787 3.806) 13.394 15.317 ( 2.899 6.769 -0.057) 7.364 16.748 ( -6.454 3.465 -1.311) 7.441 17.252 ( 8.499 -2.175 1.106) 8.843 19.020 ( -0.099 2.448 -0.015) 2.450 19.369 ( 1.898 0.028 0.874) 2.090 39.271 ( 0.933 -0.059 0.322) 0.989 62.177 ( -12.306 -12.518 1.869) 17.653 ======================= Grid point 581 (115/162) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.037 ( 2.614 7.852 -0.433) 8.287 3.199 ( -3.470 19.107 -1.791) 19.502 3.788 ( 1.725 -1.425 0.796) 2.375 4.234 ( -2.917 14.294 -1.967) 14.721 5.571 ( 5.445 1.483 0.468) 5.663 5.947 ( 9.212 -2.231 3.133) 9.983 6.279 ( 1.097 2.959 1.023) 3.317 6.649 ( 0.737 -1.375 -4.819) 5.065 7.076 ( -2.774 1.722 -0.751) 3.351 7.443 ( 1.685 5.836 -4.030) 7.289 7.894 ( 0.312 -4.540 9.200) 10.264 11.518 ( -2.089 -3.966 -4.539) 6.379 11.827 ( -5.902 -4.079 -0.091) 7.175 12.521 ( -1.559 -9.311 4.951) 10.660 15.414 ( -0.255 7.608 -0.306) 7.619 16.683 ( -4.126 1.755 0.552) 4.518 17.345 ( 6.006 -3.780 -1.557) 7.265 19.038 ( -0.724 2.534 -0.015) 2.635 19.395 ( 1.658 -0.920 1.040) 2.163 39.282 ( 0.769 -0.597 0.633) 1.161 61.927 ( -6.007 -6.269 0.447) 8.694 ======================= Grid point 582 (116/162) ======================= q-point: ( 0.44 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.117 ( -2.765 8.198 -1.028) 8.713 3.252 ( -6.973 9.584 -3.748) 12.431 3.793 ( -0.562 1.094 2.909) 3.158 4.286 ( -6.684 12.898 -2.140) 14.684 5.623 ( 0.908 -2.014 0.966) 2.411 6.004 ( 2.270 -6.592 3.511) 7.806 6.298 ( -1.603 1.274 1.806) 2.730 6.655 ( 1.629 -1.494 -2.958) 3.693 7.023 ( -4.205 -0.109 -0.450) 4.230 7.415 ( -9.054 4.859 2.008) 10.470 7.992 ( 12.440 -1.800 -0.343) 12.575 11.444 ( -3.144 -1.876 -2.032) 4.187 11.754 ( 0.125 -0.264 -0.007) 0.293 12.481 ( 5.970 -6.347 4.161) 9.656 15.449 ( -3.980 6.580 -0.356) 7.699 16.644 ( -2.426 1.730 1.544) 3.356 17.391 ( 4.509 -4.888 -2.911) 7.259 19.044 ( -1.335 2.334 -0.020) 2.689 19.407 ( 1.139 -1.571 0.991) 2.179 39.286 ( 0.512 -0.910 0.736) 1.277 61.846 ( 0.897 -1.438 0.017) 1.695 ======================= Grid point 584 (117/162) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.095 ( -9.168 7.533 -1.038) 11.911 3.162 ( -10.347 3.362 -1.787) 11.025 3.788 ( -1.296 0.347 0.970) 1.655 4.261 ( -10.271 11.359 -3.269) 15.659 5.564 ( -4.126 -4.238 1.447) 6.089 5.892 ( -5.581 -9.671 4.312) 11.969 6.261 ( -3.350 0.650 1.188) 3.614 6.666 ( 1.121 -1.710 -0.272) 2.063 6.941 ( -4.748 0.288 -1.810) 5.090 7.301 ( -8.311 3.685 0.100) 9.092 8.193 ( 11.433 -1.653 1.294) 11.624 11.395 ( -0.315 -0.452 -1.265) 1.380 11.825 ( 6.366 3.090 -0.043) 7.076 12.586 ( 11.051 -3.195 2.927) 11.870 15.409 ( -6.603 3.892 -0.150) 7.666 16.631 ( -2.237 3.586 1.853) 4.615 17.406 ( 3.551 -6.070 -3.114) 7.691 19.038 ( -1.807 1.876 -0.025) 2.605 19.403 ( 0.401 -1.877 0.799) 2.080 39.282 ( 0.115 -0.964 0.645) 1.166 61.930 ( 8.536 2.067 0.385) 8.791 ======================= Grid point 585 (118/162) ======================= q-point: (-0.44 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.946 ( -13.646 2.071 -0.235) 13.804 2.981 ( -15.110 4.518 2.478) 15.965 3.741 ( -3.106 -2.827 -3.052) 5.192 4.157 ( -13.231 7.890 -6.229) 16.617 5.405 ( -8.861 -4.440 1.910) 10.094 5.638 ( -12.183 -9.906 5.663) 16.692 6.201 ( -4.217 0.466 0.404) 4.262 6.655 ( -0.668 -1.396 -1.066) 1.880 6.894 ( -1.441 2.451 -2.291) 3.651 7.207 ( -6.532 2.715 -0.799) 7.119 8.318 ( 5.771 -3.790 5.623) 8.905 11.454 ( 7.143 1.693 -1.735) 7.543 12.020 ( 11.081 5.068 -0.216) 12.187 12.774 ( 12.885 -1.288 1.508) 13.037 15.311 ( -7.194 0.877 0.131) 7.248 16.630 ( -3.922 6.446 2.084) 7.828 17.391 ( 2.544 -7.757 -2.863) 8.651 19.020 ( -2.055 1.273 -0.027) 2.417 19.384 ( -0.501 -1.893 0.422) 2.003 39.270 ( -0.421 -0.825 0.338) 0.986 62.181 ( 17.058 4.326 1.773) 17.687 ======================= Grid point 586 (119/162) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.683 ( -19.263 2.034 2.855) 19.579 2.733 ( -16.226 0.509 6.239) 17.391 3.617 ( -7.448 -4.038 -6.575) 10.724 3.949 ( -16.726 1.422 -10.373) 19.733 5.196 ( -11.121 -1.719 1.123) 11.309 5.292 ( -17.750 -7.613 7.728) 20.803 6.127 ( -4.723 0.387 -0.197) 4.743 6.607 ( -4.092 -0.407 -5.408) 6.794 6.962 ( 4.412 3.974 1.180) 6.054 7.138 ( -2.453 1.989 -1.134) 3.356 8.311 ( -1.239 -5.298 8.241) 9.875 11.683 ( 16.447 3.727 -0.812) 16.883 12.286 ( 13.413 5.265 -0.246) 14.412 12.989 ( 12.994 -0.430 -0.728) 13.022 15.193 ( -5.956 -1.174 0.272) 6.077 16.614 ( -7.314 9.186 2.911) 12.098 17.333 ( 0.841 -10.076 -3.097) 10.575 18.994 ( -2.057 0.679 -0.027) 2.166 19.348 ( -1.522 -1.715 -0.226) 2.304 39.252 ( -0.904 -0.562 -0.190) 1.081 62.601 ( 26.401 5.221 4.724) 27.324 ======================= Grid point 587 (120/162) ======================= q-point: (-0.31 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( -23.828 1.215 3.894) 24.175 2.451 ( -15.172 -2.305 13.245) 20.271 3.399 ( -13.736 -4.382 -11.028) 18.152 3.619 ( -20.047 -1.756 -8.270) 21.757 4.874 ( -22.484 -5.301 7.695) 24.349 5.029 ( -9.433 3.091 -2.827) 10.321 6.052 ( -4.440 0.536 -0.593) 4.512 6.509 ( -7.150 0.595 -7.501) 10.380 6.955 ( -6.330 0.324 1.558) 6.527 7.325 ( 18.636 4.224 1.892) 19.202 8.178 ( -8.364 -4.305 7.301) 11.908 12.082 ( 24.969 3.999 2.986) 25.463 12.567 ( 13.684 3.782 0.340) 14.201 13.209 ( 12.820 0.400 -4.517) 13.598 15.094 ( -3.726 -1.690 0.220) 4.097 16.549 ( -12.331 11.111 4.017) 17.078 17.213 ( -1.893 -12.693 -3.962) 13.431 18.965 ( -1.845 0.230 -0.034) 1.859 19.298 ( -2.630 -1.368 -1.153) 3.181 39.231 ( -0.971 -0.240 -0.794) 1.278 63.187 ( 36.168 4.199 9.745) 37.693 ======================= Grid point 595 (121/162) ======================= q-point: ( 0.19 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.640 ( 5.833 13.705 6.236) 16.148 2.808 ( 12.972 20.853 5.769) 25.227 3.557 ( 3.179 6.794 -9.250) 11.910 3.941 ( 7.840 17.797 -7.074) 20.694 5.156 ( 5.462 13.859 1.567) 14.979 5.274 ( 11.586 8.329 4.448) 14.946 6.136 ( 2.720 3.849 -0.341) 4.726 6.614 ( 2.528 2.325 -6.749) 7.573 7.050 ( 4.105 -0.135 1.445) 4.354 7.149 ( -1.491 -2.733 -3.165) 4.440 8.212 ( -3.542 2.710 10.955) 11.828 11.750 ( -6.014 -16.408 -2.062) 17.597 12.344 ( -6.957 -12.426 -0.524) 14.251 12.974 ( -7.876 -11.751 -0.383) 14.151 15.180 ( 3.559 6.049 0.284) 7.024 16.825 ( 12.550 0.045 0.307) 12.554 17.106 ( -9.803 6.455 -0.008) 11.737 19.002 ( 1.154 1.997 0.003) 2.306 19.325 ( 0.407 1.685 -0.088) 1.736 39.246 ( 0.436 0.737 -0.318) 0.914 62.654 ( -13.984 -24.066 5.272) 28.329 ======================= Grid point 596 (122/162) ======================= q-point: ( 0.25 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.861 ( 5.757 10.674 2.299) 12.344 3.216 ( 7.143 24.716 5.448) 26.298 3.646 ( 3.571 -0.040 -5.765) 6.782 4.224 ( 4.377 17.289 -5.257) 18.593 5.358 ( 5.472 8.253 0.610) 9.921 5.544 ( 11.965 4.089 4.135) 13.303 6.217 ( 2.273 3.615 0.494) 4.299 6.637 ( 0.157 -0.869 -4.370) 4.458 7.140 ( 7.295 -0.745 -7.882) 10.766 7.169 ( 0.475 5.602 0.823) 5.682 8.118 ( -7.482 -1.901 12.731) 14.888 11.559 ( -1.663 -9.157 -4.445) 10.314 12.098 ( -8.235 -10.063 -0.864) 13.031 12.715 ( -8.133 -12.229 2.884) 14.968 15.323 ( 4.649 7.906 0.195) 9.174 16.905 ( -4.928 1.247 -4.142) 6.557 17.089 ( 5.397 0.131 3.807) 6.606 19.042 ( 0.717 2.606 0.041) 2.703 19.345 ( 0.818 0.285 0.555) 1.029 39.258 ( 0.484 0.130 0.097) 0.510 62.240 ( -11.069 -15.716 2.461) 19.379 ======================= Grid point 597 (123/162) ======================= q-point: ( 0.31 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.044 ( 4.458 8.371 -0.472) 9.496 3.490 ( -4.200 21.237 1.675) 21.713 3.715 ( 6.278 0.519 1.374) 6.447 4.425 ( -0.563 16.619 -4.374) 17.194 5.503 ( 4.557 3.299 0.545) 5.652 5.752 ( 10.502 -1.641 2.861) 11.007 6.285 ( 1.655 3.117 1.784) 3.954 6.624 ( 0.136 -2.035 -3.022) 3.646 7.165 ( -3.628 4.477 -2.900) 6.451 7.352 ( 12.010 3.139 -5.442) 13.554 7.939 ( -8.886 -4.425 10.770) 14.647 11.497 ( 0.579 -2.814 -3.905) 4.848 11.883 ( -6.539 -6.746 -0.871) 9.435 12.470 ( -5.387 -12.496 4.716) 14.402 15.476 ( 2.824 8.950 0.016) 9.385 16.804 ( -7.181 2.137 -1.195) 7.587 17.187 ( 7.148 -4.242 0.007) 8.312 19.076 ( -0.156 3.114 0.070) 3.119 19.359 ( 1.211 -1.072 0.830) 1.818 39.265 ( 0.508 -0.496 0.337) 0.786 61.965 ( -6.839 -8.859 1.035) 11.240 ======================= Grid point 598 (124/162) ======================= q-point: ( 0.38 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.174 ( 1.775 6.421 -2.375) 7.073 3.505 ( -7.258 6.713 -0.530) 9.901 3.849 ( -0.345 11.191 6.163) 12.780 4.536 ( -5.157 15.736 -4.539) 17.170 5.576 ( 2.446 -0.874 0.780) 2.712 5.860 ( 6.527 -6.558 2.497) 9.583 6.327 ( -0.070 2.065 2.842) 3.513 6.608 ( 1.161 -2.846 -1.763) 3.543 7.126 ( -5.461 3.855 -2.347) 7.085 7.563 ( 2.113 5.475 -0.517) 5.891 7.786 ( 2.505 -6.265 2.176) 7.090 11.486 ( -1.923 0.974 -1.630) 2.703 11.757 ( -2.170 -2.954 -0.841) 3.760 12.317 ( 2.355 -11.119 4.729) 12.311 15.577 ( -1.615 8.225 -0.107) 8.382 16.723 ( -4.565 2.605 0.257) 5.262 17.246 ( 5.815 -6.131 -2.004) 8.685 19.096 ( -1.242 3.208 0.090) 3.442 19.366 ( 1.434 -2.010 0.874) 2.619 39.267 ( 0.537 -0.866 0.429) 1.105 61.829 ( -1.760 -3.728 0.483) 4.151 ======================= Grid point 599 (125/162) ======================= q-point: (-0.56 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.209 ( -3.635 2.336 -3.889) 5.814 3.437 ( -7.389 6.878 2.045) 10.299 3.881 ( -6.895 7.622 5.125) 11.485 4.558 ( -9.412 13.626 -5.303) 17.389 5.569 ( -0.886 -3.041 1.265) 3.411 5.841 ( 0.511 -9.432 2.904) 9.882 6.318 ( -2.456 1.027 2.776) 3.846 6.614 ( 2.402 -2.481 0.291) 3.466 7.063 ( -6.444 4.425 -2.923) 8.346 7.473 ( -9.052 0.150 0.818) 9.091 7.951 ( 14.252 -2.048 -0.679) 14.414 11.438 ( -4.259 1.216 -0.364) 4.444 11.757 ( 3.622 0.406 -0.818) 3.735 12.345 ( 10.818 -6.941 3.887) 13.428 15.574 ( -6.561 5.437 -0.030) 8.521 16.705 ( -1.843 4.606 0.732) 5.015 17.268 ( 4.604 -7.375 -2.569) 9.066 19.095 ( -2.155 2.666 0.092) 3.429 19.368 ( 1.264 -2.214 0.804) 2.674 39.267 ( 0.468 -0.899 0.433) 1.102 61.829 ( 4.176 -0.333 0.464) 4.215 ======================= Grid point 600 (126/162) ======================= q-point: (-0.50 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.095 ( -8.943 -1.869 -1.874) 9.326 3.373 ( -12.802 11.765 3.529) 17.741 3.786 ( -6.676 -1.117 0.919) 6.831 4.473 ( -13.496 8.522 -6.383) 17.190 5.491 ( -4.943 -2.305 1.840) 5.757 5.702 ( -5.816 -8.630 3.828) 11.088 6.274 ( -3.571 0.652 1.928) 4.110 6.629 ( 1.609 -1.639 0.925) 2.477 7.003 ( -6.034 5.759 -4.566) 9.509 7.333 ( -6.631 -0.741 -1.495) 6.837 8.140 ( 10.333 -3.596 4.377) 11.784 11.406 ( 0.122 1.541 -1.498) 2.153 11.882 ( 9.053 2.330 -0.858) 9.387 12.517 ( 14.164 -3.384 3.262) 14.924 15.471 ( -9.256 2.181 0.172) 9.512 16.742 ( -1.096 7.352 0.598) 7.458 17.257 ( 3.298 -8.638 -2.023) 9.465 19.076 ( -2.608 1.674 0.075) 3.100 19.365 ( 0.584 -1.798 0.649) 1.999 39.265 ( 0.167 -0.677 0.345) 0.778 61.966 ( 11.147 1.434 0.991) 11.283 ======================= Grid point 601 (127/162) ======================= q-point: (-0.44 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.891 ( -11.928 -2.579 1.921) 12.354 3.175 ( -22.307 8.633 5.208) 24.480 3.670 ( -3.702 -3.999 -5.196) 7.530 4.261 ( -16.987 1.762 -7.366) 18.599 5.361 ( -8.801 -0.144 1.500) 8.930 5.486 ( -11.486 -3.874 5.486) 13.305 6.211 ( -4.356 0.449 0.730) 4.440 6.635 ( 0.145 -0.451 -2.285) 2.333 6.988 ( -2.261 6.726 -4.115) 8.203 7.223 ( -5.377 -1.234 -1.337) 5.677 8.226 ( 4.866 -5.243 9.060) 11.543 11.498 ( 8.504 2.756 -2.847) 9.382 12.097 ( 12.739 2.228 -0.846) 12.960 12.741 ( 14.490 -1.696 2.072) 14.735 15.320 ( -9.113 0.219 0.290) 9.120 16.797 ( -2.724 9.642 0.429) 10.029 17.207 ( 1.620 -10.227 -1.031) 10.406 19.042 ( -2.609 0.678 0.042) 2.696 19.351 ( -0.472 -1.144 0.368) 1.291 39.258 ( -0.355 -0.335 0.103) 0.499 62.241 ( 19.167 1.606 2.424) 19.386 ======================= Grid point 612 (128/162) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.061 ( 3.857 9.434 -0.272) 10.196 3.578 ( 10.929 1.660 1.999) 11.233 3.711 ( 0.981 16.215 2.775) 16.480 4.543 ( 6.064 14.372 -6.897) 17.055 5.485 ( 3.032 4.307 1.373) 5.444 5.611 ( 3.729 2.971 3.272) 5.783 6.283 ( 2.087 3.077 2.237) 4.339 6.611 ( -1.076 -1.721 -0.687) 2.143 7.156 ( 11.641 1.913 -6.260) 13.355 7.276 ( -1.887 5.670 -1.902) 6.271 8.052 ( -9.004 -5.048 8.085) 13.112 11.449 ( 2.010 -1.735 -2.620) 3.730 11.907 ( -5.073 -8.812 -1.277) 10.248 12.467 ( -8.844 -12.629 4.049) 15.941 15.494 ( 5.295 8.826 0.241) 10.295 16.881 ( 2.498 -2.964 -1.839) 4.291 17.103 ( -3.968 0.949 0.455) 4.105 19.094 ( 1.523 2.615 0.128) 3.029 19.343 ( -0.489 -0.499 0.647) 0.952 39.258 ( -0.088 -0.169 0.218) 0.289 61.981 ( -6.062 -10.416 1.261) 12.118 ======================= Grid point 613 (129/162) ======================= q-point: ( 0.31 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.205 ( 2.778 7.812 -1.433) 8.414 3.577 ( -1.601 -4.160 -1.960) 4.870 4.002 ( 3.725 19.243 11.020) 22.486 4.743 ( 0.102 15.043 -7.523) 16.819 5.544 ( 0.858 0.953 0.947) 1.594 5.679 ( 5.731 -5.570 1.854) 8.204 6.343 ( 1.217 2.879 3.512) 4.702 6.569 ( -0.628 -3.465 0.115) 3.523 7.273 ( -5.124 6.462 -3.213) 8.851 7.407 ( 14.417 2.378 -4.554) 15.305 7.832 ( -9.478 -6.615 4.943) 12.571 11.511 ( 2.546 4.299 -0.832) 5.065 11.764 ( -3.162 -4.969 -1.481) 6.073 12.209 ( -4.914 -13.606 4.716) 15.216 15.652 ( 2.504 8.124 0.180) 8.503 16.840 ( -4.836 1.738 -1.204) 5.278 17.092 ( 3.888 -5.109 -0.892) 6.482 19.141 ( 0.221 3.389 0.204) 3.403 19.327 ( 0.300 -2.067 0.710) 2.206 39.254 ( 0.101 -0.574 0.211) 0.620 61.827 ( -2.964 -5.095 0.833) 5.953 ======================= Grid point 614 (130/162) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.292 ( -1.537 5.179 -2.520) 5.961 3.510 ( -0.813 -2.556 -0.449) 2.720 4.140 ( -7.196 13.465 12.064) 19.458 4.835 ( -6.463 13.439 -8.328) 17.080 5.545 ( 0.301 -1.782 0.981) 2.057 5.697 ( 4.834 -9.086 1.501) 10.400 6.369 ( -1.577 2.260 3.772) 4.672 6.542 ( 2.184 -3.492 1.336) 4.330 7.238 ( -6.708 7.508 -3.698) 10.726 7.605 ( -8.824 -4.793 1.464) 10.148 7.681 ( 14.863 -0.992 -2.462) 15.098 11.557 ( -4.945 5.762 0.917) 7.648 11.711 ( 0.926 -1.607 -1.523) 2.400 12.093 ( 7.454 -10.932 4.155) 13.868 15.717 ( -3.173 5.357 0.180) 6.229 16.795 ( -3.431 4.728 -0.435) 5.858 17.109 ( 5.028 -7.344 -1.966) 9.115 19.161 ( -1.894 3.258 0.244) 3.776 19.319 ( 1.582 -2.638 0.685) 3.151 39.251 ( 0.354 -0.619 0.193) 0.739 61.776 ( 0.966 -1.648 0.738) 2.048 ======================= Grid point 616 (131/162) ======================= q-point: (-0.56 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.226 ( -7.649 -0.374 -2.094) 7.939 3.531 ( 1.623 3.406 -0.199) 3.779 4.023 ( -16.222 4.404 9.905) 19.510 4.769 ( -12.302 5.730 -8.299) 15.907 5.531 ( -1.183 0.184 1.740) 2.112 5.667 ( 0.908 -6.503 1.935) 6.845 6.338 ( -3.227 0.796 3.399) 4.754 6.571 ( 3.342 -1.420 1.407) 3.894 7.197 ( -7.553 8.941 -4.243) 12.449 7.414 ( -6.506 -5.620 -2.425) 8.932 7.908 ( 12.604 -2.670 2.601) 13.143 11.481 ( -6.283 2.555 -0.015) 6.783 11.764 ( 5.881 0.258 -1.468) 6.067 12.228 ( 14.802 -4.135 4.142) 15.918 15.650 ( -8.388 2.050 0.230) 8.638 16.819 ( -0.378 5.990 -0.583) 6.030 17.115 ( 3.909 -7.039 -1.570) 8.203 19.141 ( -3.046 1.513 0.212) 3.408 19.329 ( 1.728 -1.412 0.667) 2.329 39.254 ( 0.442 -0.369 0.213) 0.614 61.827 ( 5.918 -0.012 0.823) 5.975 ======================= Grid point 630 (132/162) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.347 ( 2.832 6.110 -1.717) 6.950 3.480 ( -1.947 -4.930 -1.271) 5.451 4.285 ( 4.459 7.877 15.153) 17.650 4.988 ( 3.967 7.949 -10.804) 13.988 5.543 ( 1.028 -1.554 1.401) 2.331 5.565 ( -3.398 -3.479 0.864) 4.940 6.403 ( 1.912 3.123 3.837) 5.304 6.494 ( -2.166 -3.617 2.519) 4.911 7.400 ( 4.550 4.216 -3.681) 7.213 7.466 ( 2.722 5.281 -3.386) 6.839 7.675 ( -6.989 -8.845 1.256) 11.343 11.655 ( 6.017 9.166 1.924) 11.132 11.695 ( -1.066 -1.853 -1.846) 2.824 11.945 ( -7.583 -12.092 3.841) 14.780 15.772 ( 1.996 3.417 0.318) 3.970 16.881 ( 1.928 2.441 -1.220) 3.342 16.995 ( -2.929 -4.132 -1.450) 5.269 19.206 ( 1.695 2.914 0.362) 3.390 19.280 ( -1.447 -2.465 0.562) 2.913 39.245 ( -0.143 -0.249 0.090) 0.301 61.760 ( -0.952 -1.642 0.873) 2.089 ======================= Grid point 813 (133/162) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.000 0.000 0.000) 0.000 0.498 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 -0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 4.352 ( -0.000 -0.000 0.000) 0.000 5.877 ( 0.000 0.000 0.000) 0.000 5.877 ( 0.000 -0.000 0.000) 0.000 6.541 ( 0.000 0.000 0.000) 0.000 6.541 ( 0.000 -0.000 0.000) 0.000 9.985 ( 0.000 -0.000 0.000) 0.000 13.201 ( 0.000 -0.000 0.000) 0.000 13.201 ( 0.000 0.000 0.000) 0.000 14.700 ( -0.000 0.000 0.000) 0.000 15.091 ( -0.000 0.000 0.000) 0.000 15.091 ( 0.000 -0.000 0.000) 0.000 16.833 ( 0.000 0.000 0.000) 0.000 18.887 ( 0.000 0.000 0.000) 0.000 18.887 ( 0.000 0.000 0.000) 0.000 39.330 ( 0.000 0.000 0.000) 0.000 66.973 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 815 (134/162) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 17.438 10.068 3.015) 20.360 1.029 ( 33.696 19.454 -2.172) 38.969 2.643 ( -7.436 -4.293 0.941) 8.638 2.834 ( 3.094 1.787 -0.689) 3.639 3.352 ( 19.191 11.080 -0.040) 22.160 4.369 ( 1.735 1.002 -0.241) 2.018 5.883 ( 0.579 0.334 -0.643) 0.928 5.921 ( 3.806 2.197 0.294) 4.405 6.569 ( 2.442 1.410 0.851) 2.945 6.767 ( 18.222 10.520 -0.610) 21.049 9.629 ( -27.417 -15.829 -0.085) 31.658 13.163 ( -3.279 -1.893 -0.814) 3.873 13.330 ( 7.395 4.270 1.121) 8.612 14.774 ( -24.350 -14.058 -0.183) 28.117 14.957 ( 19.816 11.441 -2.245) 22.991 15.088 ( -0.208 -0.120 0.610) 0.655 16.834 ( 0.610 0.352 1.474) 1.633 18.891 ( 0.346 0.200 -0.030) 0.400 18.942 ( 4.310 2.489 0.036) 4.977 39.297 ( -2.487 -1.436 -0.000) 2.872 66.586 ( -31.908 -18.422 -0.000) 36.844 ======================= Grid point 817 (135/162) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 19.760 11.408 3.025) 23.016 1.815 ( 33.680 19.445 -2.136) 38.949 2.524 ( -2.828 -1.633 3.020) 4.448 2.941 ( 6.314 3.645 -1.090) 7.372 3.849 ( 23.396 13.507 0.367) 27.017 4.445 ( 5.179 2.990 -2.015) 6.311 5.905 ( 1.307 0.755 -1.080) 1.856 6.044 ( 6.668 3.850 -0.418) 7.711 6.647 ( 4.180 2.413 1.470) 5.045 7.275 ( 24.032 13.875 -0.452) 27.753 8.902 ( -33.590 -19.393 -0.716) 38.793 13.049 ( -6.696 -3.866 -1.304) 7.841 13.418 ( -0.316 -0.182 4.862) 4.876 14.032 ( -36.664 -21.168 -6.866) 42.889 15.085 ( 0.055 0.032 0.932) 0.935 15.548 ( 27.335 15.782 -5.103) 31.973 16.881 ( 3.803 2.196 7.189) 8.425 18.902 ( 0.641 0.370 -0.043) 0.742 19.056 ( 5.186 2.994 0.240) 5.993 39.238 ( -2.221 -1.282 -0.000) 2.565 65.648 ( -46.811 -27.026 0.008) 54.053 ======================= Grid point 819 (136/162) ======================= q-point: ( 0.19 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 18.367 10.604 2.340) 21.337 2.499 ( 6.941 4.007 -12.164) 14.567 2.552 ( 23.809 13.746 16.151) 31.885 3.120 ( 9.139 5.276 -1.158) 10.616 4.387 ( 22.521 13.003 4.131) 26.332 4.620 ( 10.716 6.187 -7.846) 14.652 5.944 ( 2.166 1.251 -1.227) 2.786 6.214 ( 7.905 4.564 -1.553) 9.259 6.752 ( 4.841 2.795 1.759) 5.860 7.791 ( 19.384 11.191 0.947) 22.403 8.166 ( -29.093 -16.797 -2.450) 33.683 12.858 ( -9.963 -5.752 -1.327) 11.581 13.123 ( -32.542 -18.788 7.169) 38.254 13.415 ( -7.998 -4.618 -10.564) 14.032 15.095 ( 0.864 0.499 0.856) 1.315 16.080 ( 17.827 10.293 -9.896) 22.840 17.014 ( 7.666 4.426 12.975) 15.707 18.919 ( 0.844 0.487 -0.032) 0.975 19.170 ( 4.670 2.696 0.668) 5.434 39.208 ( -0.370 -0.213 -0.001) 0.427 64.563 ( -46.167 -26.654 0.044) 53.309 ======================= Grid point 821 (137/162) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( 15.816 9.131 1.686) 18.340 2.584 ( 4.927 2.845 4.053) 6.985 3.137 ( 22.276 12.861 1.929) 25.794 3.350 ( 10.673 6.162 -1.051) 12.369 4.803 ( 14.484 8.362 5.459) 17.593 4.987 ( 20.133 11.624 -10.666) 25.578 6.003 ( 2.938 1.696 -1.134) 3.577 6.391 ( 7.271 4.198 -2.474) 8.753 6.861 ( 4.495 2.595 1.740) 5.475 7.544 ( -21.837 -12.607 -3.928) 25.519 8.191 ( 12.450 7.188 2.837) 14.653 12.404 ( -27.851 -16.080 -2.608) 32.265 12.600 ( -12.305 -7.105 -1.005) 14.245 13.256 ( -7.420 -4.284 -1.111) 8.640 15.126 ( 1.835 1.060 0.512) 2.180 16.366 ( 8.178 4.722 -10.027) 13.774 17.205 ( 8.166 4.715 12.706) 15.823 18.940 ( 0.922 0.532 -0.004) 1.064 19.268 ( 3.920 2.263 0.984) 4.633 39.218 ( 1.132 0.653 -0.007) 1.307 63.589 ( -38.314 -22.120 0.102) 44.241 ======================= Grid point 823 (138/162) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( 12.583 7.265 1.217) 14.580 2.721 ( 6.740 3.892 5.052) 9.279 3.549 ( 13.583 7.842 0.378) 15.689 3.594 ( 10.362 5.982 -0.864) 11.996 5.126 ( 13.790 7.961 1.472) 15.991 5.436 ( 18.369 10.605 -6.559) 22.202 6.075 ( 3.280 1.894 -0.913) 3.896 6.529 ( 4.383 2.531 -1.741) 5.352 6.953 ( 3.524 2.035 1.482) 4.331 7.175 ( -9.797 -5.657 -7.972) 13.840 8.373 ( 3.332 1.924 7.456) 8.390 11.879 ( -17.842 -10.301 -5.659) 21.365 12.309 ( -12.802 -7.391 -0.590) 14.794 13.072 ( -8.417 -4.860 1.730) 9.872 15.176 ( 2.435 1.406 0.151) 2.815 16.498 ( 4.064 2.346 -7.030) 8.452 17.359 ( 5.037 2.908 8.776) 10.528 18.961 ( 0.860 0.496 0.025) 0.993 19.348 ( 3.048 1.760 0.967) 3.650 39.252 ( 1.625 0.938 -0.016) 1.876 62.824 ( -28.416 -16.406 0.149) 32.812 ======================= Grid point 825 (139/162) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 8.764 5.060 0.832) 10.154 2.878 ( 6.569 3.792 4.518) 8.829 3.761 ( 5.308 3.064 -1.124) 6.231 3.810 ( 8.193 4.730 -0.599) 9.479 5.415 ( 10.957 6.326 0.489) 12.661 5.816 ( 14.727 8.503 -4.551) 17.604 6.148 ( 2.894 1.671 -0.644) 3.403 6.592 ( 1.627 0.939 0.789) 2.038 7.020 ( 2.345 1.354 1.062) 2.908 7.088 ( 1.118 0.645 -12.085) 12.154 8.355 ( -4.363 -2.519 11.447) 12.506 11.581 ( -8.569 -4.948 -6.862) 12.042 12.034 ( -10.797 -6.234 -0.269) 12.470 12.883 ( -7.810 -4.509 2.986) 9.500 15.231 ( 2.303 1.329 -0.056) 2.660 16.571 ( 2.467 1.425 -4.219) 5.091 17.438 ( 2.057 1.187 5.100) 5.626 18.978 ( 0.664 0.383 0.038) 0.767 19.407 ( 2.068 1.194 0.697) 2.488 39.287 ( 1.337 0.772 -0.023) 1.544 62.288 ( -18.478 -10.668 0.148) 21.337 ======================= Grid point 827 (140/162) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.735 ( 4.498 2.597 0.430) 5.212 3.005 ( 4.214 2.433 2.822) 5.625 3.821 ( 0.695 0.401 -1.340) 1.562 3.957 ( 4.525 2.612 -0.293) 5.233 5.609 ( 5.731 3.309 0.144) 6.620 6.100 ( 9.559 5.519 -2.816) 11.391 6.202 ( 1.710 0.987 -0.340) 2.004 6.619 ( 0.618 0.357 1.515) 1.675 7.061 ( 1.166 0.673 0.550) 1.454 7.163 ( 4.211 2.431 -10.523) 11.592 8.217 ( -6.435 -3.715 10.393) 12.776 11.461 ( -2.645 -1.527 -4.923) 5.793 11.834 ( -6.240 -3.603 -0.090) 7.206 12.732 ( -4.959 -2.863 2.389) 6.205 15.275 ( 1.397 0.807 -0.082) 1.616 16.614 ( 1.316 0.760 -1.975) 2.492 17.464 ( 0.507 0.293 2.291) 2.364 18.990 ( 0.361 0.209 0.028) 0.418 19.442 ( 1.039 0.600 0.346) 1.249 39.310 ( 0.705 0.407 -0.017) 0.814 61.974 ( -9.041 -5.220 0.092) 10.440 ======================= Grid point 829 (141/162) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.824 ( 0.000 0.000 -0.000) 0.000 4.010 ( 0.000 0.000 0.000) 0.000 5.674 ( 0.000 0.000 0.000) 0.000 6.218 ( 0.000 0.000 -0.000) 0.000 6.222 ( 0.000 0.000 0.000) 0.000 6.622 ( 0.000 0.000 0.000) 0.000 7.074 ( 0.000 0.000 -0.000) 0.000 7.224 ( 0.000 0.000 0.000) 0.000 8.129 ( 0.000 0.000 -0.000) 0.000 11.434 ( 0.000 0.000 0.000) 0.000 11.761 ( 0.000 0.000 0.000) 0.000 12.673 ( 0.000 0.000 0.000) 0.000 15.292 ( 0.000 0.000 0.000) 0.000 16.630 ( 0.000 0.000 0.000) 0.000 17.469 ( 0.000 0.000 -0.000) 0.000 18.994 ( 0.000 0.000 0.000) 0.000 19.454 ( 0.000 0.000 0.000) 0.000 39.318 ( 0.000 0.000 0.000) 0.000 61.871 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 849 (142/162) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 12.231 21.184 0.000) 24.461 1.594 ( 19.305 33.437 0.000) 38.610 2.542 ( -2.487 -4.308 0.000) 4.975 2.912 ( 3.497 6.058 0.000) 6.995 3.704 ( 12.946 22.423 0.000) 25.892 4.416 ( 2.334 4.042 0.000) 4.667 5.899 ( 0.697 1.208 0.000) 1.394 6.003 ( 3.428 5.938 0.000) 6.857 6.626 ( 2.384 4.129 0.000) 4.768 7.125 ( 13.515 23.408 0.000) 27.030 9.107 ( -19.241 -33.327 0.000) 38.482 13.088 ( -3.342 -5.788 0.000) 6.683 13.414 ( 1.290 2.234 0.000) 2.579 14.259 ( -20.604 -35.688 -0.000) 41.208 15.038 ( -0.040 -0.068 0.000) 0.079 15.423 ( 16.388 28.384 0.000) 32.775 16.856 ( 1.251 2.166 0.000) 2.502 18.899 ( 0.359 0.622 0.000) 0.718 19.024 ( 2.960 5.127 0.000) 5.920 39.253 ( -1.473 -2.551 0.000) 2.945 65.929 ( -25.788 -44.667 0.000) 51.576 ======================= Grid point 851 (143/162) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 13.394 20.776 1.485) 24.764 2.267 ( 24.147 24.651 -2.254) 34.581 2.499 ( 0.367 -0.224 3.672) 3.697 3.068 ( 5.881 8.941 -0.579) 10.718 4.191 ( 18.133 20.039 1.101) 27.047 4.540 ( 6.155 6.653 -2.708) 9.459 5.931 ( 1.330 1.945 -0.650) 2.444 6.147 ( 5.883 6.439 -0.607) 8.743 6.725 ( 3.451 5.253 0.916) 6.351 7.612 ( 16.933 18.537 0.097) 25.107 8.414 ( -24.053 -27.831 -0.883) 36.795 12.930 ( -6.997 -8.535 -0.714) 11.060 13.376 ( -10.266 -6.826 13.461) 18.253 13.500 ( -20.487 -27.819 -15.176) 37.735 15.046 ( 2.262 -1.921 0.483) 3.007 15.984 ( 14.957 24.550 -4.943) 29.169 16.930 ( 4.939 2.599 6.572) 8.622 18.915 ( 0.580 0.893 -0.021) 1.065 19.129 ( 3.718 4.048 0.275) 5.503 39.213 ( -0.808 -0.971 -0.000) 1.263 64.944 ( -35.991 -41.522 0.015) 54.950 ======================= Grid point 853 (144/162) ======================= q-point: ( 0.19 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 11.429 19.890 1.497) 22.988 2.543 ( 3.315 3.049 1.525) 4.755 2.886 ( 22.787 16.925 2.328) 28.480 3.285 ( 7.533 11.186 -0.649) 13.501 4.667 ( 14.298 14.429 7.813) 21.764 4.788 ( 15.046 10.826 -11.442) 21.783 5.983 ( 2.027 2.693 -0.872) 3.482 6.320 ( 6.642 5.897 -1.648) 9.033 6.839 ( 3.254 5.772 1.307) 6.754 7.750 ( -19.852 -19.837 -1.671) 28.114 8.056 ( 12.336 10.508 0.674) 16.218 12.611 ( -18.510 -22.432 -0.891) 29.097 12.782 ( -18.227 -10.970 -0.281) 21.275 13.305 ( -4.637 -6.559 -2.436) 8.393 15.080 ( 3.239 -0.772 0.487) 3.365 16.360 ( 5.264 16.082 -9.463) 19.388 17.080 ( 9.359 2.049 11.689) 15.113 18.936 ( 0.643 1.160 -0.014) 1.326 19.227 ( 3.648 2.916 0.669) 4.718 39.209 ( 0.556 0.381 -0.003) 0.674 63.952 ( -34.837 -33.382 0.059) 48.249 ======================= Grid point 855 (145/162) ======================= q-point: ( 0.25 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( 8.460 18.731 1.075) 20.581 2.660 ( 5.372 5.006 3.744) 8.243 3.362 ( 16.794 9.420 0.687) 19.268 3.542 ( 8.098 13.120 -0.028) 15.418 4.989 ( 11.895 10.114 2.659) 15.838 5.221 ( 18.844 11.421 -7.317) 23.218 6.053 ( 2.491 3.289 -0.829) 4.208 6.477 ( 5.359 4.265 -2.037) 7.146 6.942 ( 2.119 5.341 1.185) 5.866 7.289 ( -12.981 -12.181 -4.889) 18.460 8.310 ( 6.999 4.278 4.538) 9.375 12.048 ( -18.030 -18.447 -3.830) 26.077 12.459 ( -13.082 -7.741 -0.631) 15.214 13.139 ( -6.450 -7.392 0.590) 9.828 15.140 ( 3.427 1.230 0.213) 3.647 16.520 ( 0.018 9.592 -8.219) 12.631 17.256 ( 8.687 0.449 10.061) 13.300 18.959 ( 0.537 1.378 0.008) 1.479 19.310 ( 3.273 1.887 0.857) 3.874 39.234 ( 1.413 0.864 -0.010) 1.657 63.118 ( -28.544 -24.430 0.113) 37.571 ======================= Grid point 857 (146/162) ======================= q-point: ( 0.31 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.586 ( 4.643 17.429 0.424) 18.042 2.813 ( 5.999 5.392 4.310) 9.146 3.649 ( 9.752 3.686 -0.919) 10.466 3.798 ( 5.615 12.862 0.442) 14.041 5.285 ( 11.677 7.690 0.752) 14.002 5.623 ( 16.661 7.907 -5.011) 19.111 6.130 ( 2.390 3.575 -0.686) 4.355 6.573 ( 2.203 1.852 -0.157) 2.882 6.997 ( 0.343 0.659 -2.375) 2.489 7.109 ( -1.116 0.961 -6.181) 6.354 8.372 ( -0.695 -2.210 9.036) 9.329 11.665 ( -9.894 -10.554 -5.952) 15.643 12.165 ( -12.046 -7.221 -0.348) 14.048 12.947 ( -6.802 -7.739 2.334) 10.564 15.216 ( 2.630 3.201 -0.043) 4.143 16.585 ( -0.660 5.528 -5.303) 7.689 17.373 ( 5.453 -1.349 6.444) 8.549 18.980 ( 0.276 1.509 0.027) 1.534 19.376 ( 2.670 0.936 0.747) 2.926 39.268 ( 1.542 0.625 -0.019) 1.664 62.495 ( -20.556 -16.228 0.139) 26.190 ======================= Grid point 859 (147/162) ======================= q-point: ( 0.38 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.792 ( 0.069 15.589 -0.084) 15.590 2.959 ( 4.938 4.421 3.616) 7.550 3.785 ( 3.950 0.553 -1.281) 4.189 3.976 ( 1.626 10.741 0.118) 10.864 5.521 ( 8.459 4.169 0.222) 9.433 5.941 ( 13.241 3.734 -3.314) 14.151 6.202 ( 1.689 3.806 -0.622) 4.210 6.607 ( 0.909 0.476 1.625) 1.922 7.018 ( 2.285 -0.568 -4.763) 5.313 7.174 ( 2.073 7.066 -6.417) 9.767 8.266 ( -5.479 -6.465 11.340) 14.157 11.484 ( -3.347 -4.383 -5.893) 8.071 11.921 ( -8.730 -5.218 -0.137) 10.172 12.767 ( -5.026 -7.223 2.737) 9.215 15.286 ( 0.886 4.460 -0.132) 4.549 16.618 ( -0.198 2.797 -2.884) 4.023 17.424 ( 3.019 -2.395 3.417) 5.151 18.997 ( -0.103 1.521 0.029) 1.525 19.420 ( 1.898 0.085 0.469) 1.957 39.296 ( 1.207 0.074 -0.019) 1.210 62.089 ( -12.232 -9.172 0.114) 15.289 ======================= Grid point 861 (148/162) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( -4.518 13.042 -0.076) 13.803 3.054 ( 1.611 2.463 1.432) 3.273 3.819 ( 0.599 -0.215 -0.637) 0.900 4.068 ( -1.881 8.056 0.009) 8.273 5.647 ( 3.375 0.554 0.043) 3.420 6.125 ( 6.409 -2.048 -1.009) 6.804 6.263 ( 0.596 4.001 -0.645) 4.096 6.615 ( 0.261 -0.745 1.023) 1.292 7.045 ( 1.458 -1.046 -1.520) 2.352 7.282 ( -0.048 8.278 -4.632) 9.486 8.114 ( -2.472 -6.611 6.325) 9.478 11.432 ( -0.379 -1.070 -2.549) 2.790 11.779 ( -3.185 -1.989 -0.026) 3.755 12.651 ( -0.653 -5.288 1.274) 5.478 15.328 ( -1.328 4.553 -0.064) 4.743 16.634 ( -0.146 1.129 -0.916) 1.462 17.439 ( 1.910 -2.775 1.058) 3.531 19.006 ( -0.535 1.402 0.013) 1.501 19.442 ( 1.014 -0.630 0.155) 1.204 39.310 ( 0.681 -0.453 -0.008) 0.818 61.889 ( -3.873 -3.251 0.044) 5.057 ======================= Grid point 883 (149/162) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( 12.744 22.072 0.000) 25.487 2.531 ( 2.090 3.620 0.000) 4.180 2.757 ( 13.855 23.997 -0.000) 27.709 3.282 ( 7.131 12.351 0.000) 14.261 4.612 ( 12.493 21.639 -0.000) 24.986 4.710 ( 6.125 10.608 0.000) 12.249 5.981 ( 1.731 2.998 0.000) 3.461 6.290 ( 4.426 7.666 0.000) 8.852 6.844 ( 3.727 6.456 0.000) 7.455 7.817 ( -12.022 -20.823 0.000) 24.044 8.004 ( 5.659 9.801 0.000) 11.318 12.653 ( -13.031 -22.571 0.000) 26.063 12.902 ( -12.455 -21.573 0.000) 24.910 13.304 ( -3.683 -6.380 -0.000) 7.367 15.039 ( 0.756 1.309 0.000) 1.512 16.421 ( 10.306 17.851 0.000) 20.612 16.989 ( 2.200 3.811 0.000) 4.401 18.937 ( 0.746 1.293 0.000) 1.493 19.209 ( 2.257 3.910 0.000) 4.515 39.206 ( 0.170 0.295 0.000) 0.341 64.090 ( -24.757 -42.880 0.000) 49.514 ======================= Grid point 885 (150/162) ======================= q-point: ( 0.19 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( 9.421 22.452 0.668) 24.358 2.639 ( 4.190 7.056 0.770) 8.242 3.193 ( 14.511 13.682 0.767) 19.959 3.551 ( 8.038 15.320 0.113) 17.301 4.936 ( 7.438 12.712 3.708) 15.188 5.043 ( 15.505 14.176 -5.694) 21.767 6.049 ( 2.226 3.881 -0.330) 4.487 6.439 ( 4.698 5.915 -0.883) 7.605 6.968 ( 2.690 6.859 0.429) 7.380 7.361 ( -12.498 -17.863 -1.541) 21.856 8.244 ( 6.663 7.430 1.422) 10.081 12.130 ( -15.892 -23.578 -1.306) 28.464 12.578 ( -10.553 -11.014 -0.245) 15.255 13.155 ( -5.046 -8.510 -0.027) 9.893 15.095 ( 3.325 2.593 0.103) 4.218 16.655 ( -0.334 12.642 -6.121) 14.050 17.098 ( 7.974 0.049 6.947) 10.575 18.965 ( 0.719 1.726 -0.002) 1.870 19.281 ( 2.437 2.486 0.347) 3.499 39.223 ( 0.890 0.937 -0.003) 1.292 63.294 ( -23.930 -32.018 0.042) 39.972 ======================= Grid point 887 (151/162) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.700 ( 6.137 17.662 1.240) 18.739 2.808 ( 3.514 13.749 0.784) 14.213 3.510 ( 11.332 5.632 0.272) 12.657 3.844 ( 6.720 16.634 0.890) 17.962 5.191 ( 8.818 9.912 1.115) 13.314 5.424 ( 15.330 8.871 -4.237) 18.211 6.131 ( 2.316 4.459 -0.422) 5.042 6.554 ( 2.920 3.324 -0.506) 4.453 7.028 ( -3.390 -0.380 -3.879) 5.165 7.123 ( 0.030 -0.750 -0.547) 0.929 8.349 ( 1.332 -0.430 4.808) 5.007 11.711 ( -10.174 -14.848 -3.396) 18.317 12.288 ( -11.213 -9.493 -0.238) 14.693 12.968 ( -5.986 -9.719 1.152) 11.473 15.197 ( 4.025 4.686 -0.050) 6.178 16.705 ( -4.601 8.290 -5.685) 11.055 17.230 ( 8.169 -2.722 6.561) 10.825 18.994 ( 0.415 2.156 0.006) 2.196 19.340 ( 2.374 1.103 0.499) 2.665 39.250 ( 1.212 0.697 -0.010) 1.398 62.653 ( -19.350 -21.860 0.084) 29.194 ======================= Grid point 889 (152/162) ======================= q-point: ( 0.31 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.917 ( 5.401 7.629 2.172) 9.596 3.017 ( -1.602 22.430 -0.645) 22.496 3.703 ( 7.018 1.962 -0.034) 7.287 4.082 ( 2.071 15.347 1.063) 15.523 5.420 ( 8.337 5.745 0.238) 10.127 5.739 ( 13.940 3.635 -3.235) 14.765 6.213 ( 1.950 4.659 -0.499) 5.075 6.602 ( 0.588 1.031 1.523) 1.931 6.990 ( 0.877 0.408 -8.274) 8.330 7.199 ( 2.923 5.992 -0.617) 6.695 8.285 ( -4.382 -6.482 8.466) 11.528 11.489 ( -3.676 -6.630 -4.767) 8.955 12.020 ( -9.691 -7.471 -0.124) 12.237 12.767 ( -5.409 -10.352 2.088) 11.865 15.314 ( 2.689 6.724 -0.185) 7.244 16.691 ( -4.064 4.800 -3.445) 7.171 17.314 ( 5.734 -4.308 4.046) 8.235 19.020 ( -0.109 2.471 0.013) 2.473 19.384 ( 2.104 -0.138 0.422) 2.150 39.274 ( 1.168 0.007 -0.015) 1.168 62.199 ( -13.245 -13.255 0.095) 18.739 ======================= Grid point 891 (153/162) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.052 ( 2.846 5.051 1.940) 6.113 3.164 ( -6.152 20.297 -1.314) 21.250 3.799 ( 2.372 1.659 0.060) 2.896 4.218 ( -2.563 13.352 0.619) 13.610 5.577 ( 5.527 1.526 0.007) 5.733 5.961 ( 10.201 -1.581 -1.706) 10.463 6.288 ( 1.332 4.461 -0.751) 4.716 6.606 ( -0.188 -0.753 1.814) 1.973 7.025 ( 0.974 1.563 -5.253) 5.566 7.338 ( 4.339 8.953 -4.036) 10.736 8.101 ( -6.085 -10.102 9.025) 14.850 11.427 ( -0.192 -1.025 -3.745) 3.887 11.825 ( -5.604 -4.415 -0.028) 7.134 12.597 ( -2.054 -9.885 1.852) 10.265 15.409 ( -0.345 7.687 -0.158) 7.697 16.670 ( -2.378 2.456 -1.575) 3.764 17.349 ( 3.968 -5.023 1.855) 6.664 19.038 ( -0.750 2.567 0.011) 2.674 19.410 ( 1.650 -1.116 0.227) 2.005 39.289 ( 0.947 -0.668 -0.012) 1.159 61.933 ( -6.526 -6.408 0.062) 9.147 ======================= Grid point 893 (154/162) ======================= q-point: ( 0.44 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.104 ( -1.531 2.652 0.000) 3.062 3.210 ( -9.855 17.069 -0.000) 19.710 3.826 ( -0.973 1.685 -0.000) 1.946 4.262 ( -6.430 11.137 0.000) 12.860 5.633 ( 1.060 -1.836 0.000) 2.120 6.043 ( 3.603 -6.240 0.000) 7.205 6.328 ( -1.453 2.517 0.000) 2.906 6.595 ( 0.607 -1.051 -0.000) 1.214 7.041 ( -0.502 0.869 0.000) 1.004 7.451 ( -4.379 7.584 0.000) 8.757 7.967 ( 4.344 -7.525 0.000) 8.689 11.426 ( -0.316 0.548 0.000) 0.632 11.753 ( 0.418 -0.724 0.000) 0.836 12.526 ( 4.150 -7.188 0.000) 8.300 15.445 ( -3.915 6.780 0.000) 7.829 16.662 ( -1.079 1.868 -0.000) 2.157 17.357 ( 3.101 -5.371 0.000) 6.202 19.044 ( -1.375 2.381 0.000) 2.749 19.418 ( 1.005 -1.740 -0.000) 2.010 39.294 ( 0.616 -1.067 0.000) 1.232 61.846 ( 0.719 -1.245 0.000) 1.438 ======================= Grid point 919 (155/162) ======================= q-point: ( 0.19 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.717 ( 6.445 11.163 0.000) 12.890 2.888 ( 11.126 19.270 0.000) 22.252 3.422 ( 5.496 9.519 0.000) 10.992 3.873 ( 9.503 16.459 0.000) 19.005 5.174 ( 6.460 11.189 0.000) 12.920 5.320 ( 7.731 13.391 0.000) 15.463 6.134 ( 2.609 4.519 0.000) 5.219 6.544 ( 2.545 4.408 0.000) 5.090 7.081 ( -5.503 -9.531 0.000) 11.005 7.096 ( 3.281 5.682 -0.000) 6.561 8.333 ( 0.766 1.326 0.000) 1.532 11.724 ( -9.642 -16.700 0.000) 19.284 12.340 ( -7.327 -12.690 0.000) 14.653 12.969 ( -5.867 -10.161 0.000) 11.733 15.183 ( 3.512 6.083 0.000) 7.025 16.827 ( 2.334 4.042 0.000) 4.667 17.108 ( 0.991 1.716 0.000) 1.981 19.002 ( 1.166 2.020 0.000) 2.333 19.324 ( 1.059 1.835 0.000) 2.118 39.243 ( 0.577 0.999 0.000) 1.154 62.713 ( -15.094 -26.143 0.000) 30.188 ======================= Grid point 921 (156/162) ======================= q-point: ( 0.25 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.902 ( 5.138 8.069 1.067) 9.625 3.261 ( 3.477 25.567 -1.930) 25.874 3.587 ( 7.973 2.196 1.368) 8.382 4.175 ( 6.125 16.098 0.775) 17.241 5.371 ( 5.202 8.011 0.299) 9.557 5.567 ( 9.959 5.485 -1.741) 11.502 6.223 ( 2.381 4.767 -0.175) 5.332 6.603 ( 0.811 1.480 0.707) 1.830 6.991 ( -0.039 0.655 -4.782) 4.827 7.196 ( 2.841 4.169 1.393) 5.234 8.292 ( -3.274 -5.327 3.035) 6.951 11.484 ( -4.149 -7.553 -1.828) 8.809 12.089 ( -8.211 -10.282 -0.044) 13.158 12.756 ( -6.221 -11.615 0.762) 13.198 15.325 ( 4.437 7.962 -0.094) 9.115 16.830 ( -5.178 4.095 -2.745) 7.149 17.163 ( 5.644 -3.577 3.021) 7.333 19.042 ( 0.714 2.648 -0.001) 2.742 19.353 ( 1.190 0.225 0.175) 1.224 39.260 ( 0.624 0.247 -0.006) 0.671 62.268 ( -11.801 -16.717 0.037) 20.463 ======================= Grid point 923 (157/162) ======================= q-point: ( 0.31 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.055 ( 3.784 7.015 1.514) 8.113 3.453 ( -4.704 15.964 -3.797) 17.070 3.776 ( 6.582 9.447 2.484) 11.778 4.386 ( 0.469 14.814 1.211) 14.871 5.510 ( 4.364 3.315 -0.101) 5.481 5.764 ( 10.225 -1.166 -1.611) 10.417 6.306 ( 1.777 4.573 -0.463) 4.928 6.605 ( -0.619 -0.887 1.707) 2.021 7.045 ( 0.808 5.373 -7.072) 8.918 7.307 ( 6.352 4.482 0.646) 7.801 8.122 ( -7.374 -9.700 5.756) 13.476 11.420 ( 0.278 0.010 -2.764) 2.778 11.873 ( -6.341 -7.081 -0.016) 9.506 12.538 ( -4.542 -12.713 1.358) 13.568 15.475 ( 2.629 9.082 -0.162) 9.456 16.769 ( -5.470 3.048 -1.797) 6.515 17.211 ( 5.274 -5.871 2.054) 8.155 19.076 ( -0.172 3.172 -0.003) 3.177 19.370 ( 1.347 -1.232 0.171) 1.833 39.269 ( 0.632 -0.538 -0.008) 0.830 61.977 ( -7.279 -9.143 0.044) 11.687 ======================= Grid point 925 (158/162) ======================= q-point: ( 0.38 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.157 ( 0.247 5.473 0.912) 5.554 3.478 ( -4.533 7.641 -1.814) 9.068 3.936 ( -3.290 14.831 0.889) 15.217 4.486 ( -4.769 13.078 0.612) 13.934 5.584 ( 2.688 -0.788 -0.108) 2.803 5.881 ( 7.422 -6.532 -0.604) 9.906 6.367 ( 0.247 3.488 -0.516) 3.534 6.578 ( -0.350 -1.832 1.047) 2.139 7.086 ( -1.737 4.584 -2.675) 5.585 7.511 ( 8.290 8.027 -3.001) 11.924 7.875 ( -6.835 -12.324 5.434) 15.104 11.453 ( -0.129 3.770 -1.473) 4.050 11.747 ( -1.961 -3.422 0.013) 3.944 12.379 ( 1.372 -11.898 0.818) 12.005 15.574 ( -1.667 8.441 -0.081) 8.605 16.720 ( -3.227 2.774 -0.578) 4.294 17.231 ( 4.421 -6.812 0.679) 8.149 19.097 ( -1.275 3.282 -0.001) 3.521 19.377 ( 1.428 -2.177 0.066) 2.605 39.272 ( 0.650 -1.007 -0.004) 1.199 61.834 ( -2.012 -3.625 0.019) 4.146 ======================= Grid point 953 (159/162) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.058 ( 4.402 7.625 0.000) 8.804 3.583 ( -0.251 -0.434 0.000) 0.502 3.766 ( 12.936 22.405 -0.000) 25.871 4.460 ( 7.102 12.301 0.000) 14.204 5.499 ( 2.708 4.690 0.000) 5.415 5.648 ( 1.716 2.972 0.000) 3.431 6.314 ( 2.478 4.292 -0.000) 4.956 6.606 ( -0.638 -1.105 -0.000) 1.276 7.077 ( 4.222 7.312 0.000) 8.444 7.258 ( 1.467 2.541 0.000) 2.934 8.141 ( -5.653 -9.792 0.000) 11.306 11.418 ( 0.413 0.716 0.000) 0.827 11.894 ( -5.187 -8.984 0.000) 10.373 12.512 ( -7.368 -12.762 0.000) 14.736 15.497 ( 5.139 8.900 0.000) 10.277 16.861 ( -0.525 -0.910 0.000) 1.051 17.108 ( -1.011 -1.750 0.000) 2.021 19.096 ( 1.542 2.671 0.000) 3.085 19.350 ( -0.307 -0.531 0.000) 0.613 39.260 ( -0.084 -0.145 0.000) 0.168 61.995 ( -6.265 -10.851 0.000) 12.530 ======================= Grid point 955 (160/162) ======================= q-point: ( 0.31 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.196 ( 2.728 7.044 0.607) 7.578 3.542 ( -2.006 -2.134 -1.235) 3.179 4.150 ( 4.142 22.499 0.433) 22.881 4.648 ( 0.972 11.142 0.787) 11.211 5.552 ( 0.398 1.094 -0.251) 1.190 5.695 ( 5.345 -5.615 -0.414) 7.763 6.389 ( 1.455 3.735 -0.326) 4.022 6.570 ( -1.137 -2.443 0.713) 2.787 7.194 ( -2.747 9.183 -3.541) 10.218 7.370 ( 11.243 2.049 1.148) 11.486 7.911 ( -8.633 -11.323 2.183) 14.405 11.491 ( 2.467 6.918 -0.929) 7.403 11.749 ( -3.140 -5.247 0.007) 6.115 12.268 ( -4.446 -14.288 0.558) 14.975 15.653 ( 2.391 8.280 -0.055) 8.618 16.819 ( -4.161 2.270 -0.611) 4.779 17.090 ( 3.144 -6.171 0.675) 6.958 19.143 ( 0.211 3.478 -0.006) 3.484 19.336 ( 0.364 -2.192 0.041) 2.222 39.256 ( 0.130 -0.659 -0.002) 0.671 61.836 ( -3.091 -5.116 0.010) 5.977 ======================= Grid point 957 (161/162) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.264 ( -2.916 5.051 0.000) 5.832 3.504 ( 1.223 -2.118 0.000) 2.445 4.306 ( -10.504 18.193 -0.000) 21.007 4.711 ( -5.154 8.927 0.000) 10.308 5.556 ( 0.842 -1.459 -0.000) 1.684 5.714 ( 5.454 -9.446 0.000) 10.908 6.426 ( -1.372 2.377 -0.000) 2.745 6.541 ( 1.015 -1.758 0.000) 2.030 7.206 ( -4.374 7.576 0.000) 8.748 7.619 ( 5.008 -8.675 -0.000) 10.017 7.648 ( -0.586 1.014 0.000) 1.171 11.569 ( -4.229 7.325 0.000) 8.458 11.693 ( 1.096 -1.899 0.000) 2.193 12.139 ( 6.703 -11.611 0.000) 13.407 15.719 ( -3.193 5.531 0.000) 6.387 16.790 ( -2.575 4.460 0.000) 5.150 17.087 ( 4.273 -7.401 0.000) 8.546 19.164 ( -1.938 3.356 0.000) 3.875 19.326 ( 1.593 -2.759 0.000) 3.186 39.254 ( 0.421 -0.729 0.000) 0.841 61.785 ( 0.874 -1.513 0.000) 1.747 ======================= Grid point 989 (162/162) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.328 ( 3.408 5.903 0.000) 6.816 3.466 ( -2.677 -4.636 0.000) 5.353 4.515 ( 6.675 11.561 -0.000) 13.350 4.806 ( 2.482 4.299 0.000) 4.964 5.558 ( -0.467 -0.808 0.000) 0.933 5.575 ( -2.392 -4.142 -0.000) 4.783 6.454 ( 1.573 2.725 -0.000) 3.147 6.519 ( -1.420 -2.460 0.000) 2.840 7.362 ( 2.269 3.929 0.000) 4.537 7.419 ( 3.339 5.783 0.000) 6.678 7.691 ( -5.716 -9.900 0.000) 11.431 11.668 ( 2.200 3.810 0.000) 4.399 11.683 ( 2.774 4.804 0.000) 5.548 11.988 ( -7.455 -12.912 0.000) 14.910 15.776 ( 2.004 3.471 0.000) 4.008 16.867 ( 1.494 2.588 0.000) 2.989 16.979 ( -2.580 -4.468 0.000) 5.159 19.210 ( 1.733 3.002 0.000) 3.466 19.286 ( -1.473 -2.552 0.000) 2.946 39.246 ( -0.168 -0.291 0.000) 0.336 61.770 ( -0.933 -1.616 0.000) 1.866 =================== 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 3/32256 10.0 761.017 761.017 127.655 -0.000 0.000 -0.000 3/32256 20.0 615.927 615.927 238.761 -0.000 0.000 -0.000 3/32256 30.0 386.364 386.364 169.544 -0.000 0.000 -0.000 3/32256 40.0 221.806 221.806 97.329 -0.000 0.000 -0.000 3/32256 50.0 136.465 136.465 59.768 -0.000 0.000 -0.000 3/32256 60.0 92.898 92.898 40.886 -0.000 0.000 -0.000 3/32256 70.0 68.734 68.734 30.447 -0.000 0.000 -0.000 3/32256 80.0 54.034 54.034 24.071 -0.000 0.000 -0.000 3/32256 90.0 44.359 44.359 19.850 -0.000 0.000 -0.000 3/32256 100.0 37.597 37.597 16.874 -0.000 0.000 -0.000 3/32256 110.0 32.692 32.692 14.673 -0.000 0.000 -0.000 3/32256 120.0 29.147 29.147 12.983 -0.000 0.000 -0.000 3/32256 130.0 26.839 26.839 11.646 -0.000 0.000 -0.000 3/32256 140.0 25.945 25.945 10.563 -0.000 0.000 -0.000 3/32256 150.0 26.905 26.905 9.669 -0.000 0.000 -0.000 3/32256 160.0 30.380 30.380 8.917 -0.000 0.000 -0.000 3/32256 170.0 37.202 37.202 8.277 -0.000 0.000 -0.000 3/32256 180.0 48.298 48.298 7.725 -0.000 0.000 -0.000 3/32256 190.0 64.626 64.626 7.244 -0.000 0.000 -0.000 3/32256 200.0 87.099 87.099 6.821 -0.000 0.000 -0.000 3/32256 210.0 116.533 116.533 6.447 -0.000 0.000 -0.000 3/32256 220.0 153.601 153.601 6.113 -0.000 0.000 -0.000 3/32256 230.0 198.807 198.807 5.813 -0.000 0.000 -0.000 3/32256 240.0 252.476 252.476 5.542 -0.000 0.000 -0.000 3/32256 250.0 314.752 314.752 5.296 -0.000 0.000 -0.000 3/32256 260.0 385.610 385.610 5.072 -0.000 0.000 -0.000 3/32256 270.0 464.871 464.871 4.867 -0.000 0.000 -0.000 3/32256 280.0 552.226 552.226 4.678 -0.000 0.000 -0.000 3/32256 290.0 647.258 647.258 4.504 -0.000 0.000 -0.000 3/32256 300.0 749.463 749.463 4.343 -0.000 0.000 -0.000 3/32256 310.0 858.276 858.276 4.193 -0.000 0.000 -0.000 3/32256 320.0 973.089 973.089 4.054 -0.000 0.000 -0.000 3/32256 330.0 1093.270 1093.270 3.925 -0.000 0.000 -0.000 3/32256 340.0 1218.178 1218.178 3.804 -0.000 0.000 -0.000 3/32256 350.0 1347.174 1347.174 3.690 -0.000 0.000 -0.000 3/32256 360.0 1479.637 1479.637 3.584 -0.000 0.000 -0.000 3/32256 370.0 1614.966 1614.966 3.483 -0.000 0.000 -0.000 3/32256 380.0 1752.590 1752.590 3.389 -0.000 0.000 -0.000 3/32256 390.0 1891.969 1891.969 3.300 -0.000 0.000 -0.000 3/32256 400.0 2032.602 2032.602 3.216 -0.000 0.000 -0.000 3/32256 410.0 2174.023 2174.023 3.137 -0.000 0.000 -0.000 3/32256 420.0 2315.806 2315.806 3.062 -0.000 0.000 -0.000 3/32256 430.0 2457.562 2457.562 2.990 -0.000 0.000 -0.000 3/32256 440.0 2598.940 2598.940 2.923 -0.000 0.000 -0.000 3/32256 450.0 2739.622 2739.622 2.858 -0.000 0.000 -0.000 3/32256 460.0 2879.329 2879.329 2.797 -0.000 0.000 -0.000 3/32256 470.0 3017.811 3017.811 2.739 -0.000 0.000 -0.000 3/32256 480.0 3154.849 3154.849 2.683 -0.000 0.000 -0.000 3/32256 490.0 3290.252 3290.252 2.630 -0.000 0.000 -0.000 3/32256 500.0 3423.856 3423.856 2.579 -0.000 0.000 -0.000 3/32256 510.0 3555.521 3555.521 2.530 -0.000 0.000 -0.000 3/32256 520.0 3685.127 3685.127 2.484 -0.000 0.000 -0.000 3/32256 530.0 3812.576 3812.576 2.439 -0.000 0.000 -0.000 3/32256 540.0 3937.788 3937.788 2.397 -0.000 0.000 -0.000 3/32256 550.0 4060.698 4060.698 2.356 -0.000 0.000 -0.000 3/32256 560.0 4181.257 4181.257 2.316 -0.000 0.000 -0.000 3/32256 570.0 4299.428 4299.428 2.279 -0.000 0.000 -0.000 3/32256 580.0 4415.188 4415.188 2.242 -0.000 0.000 -0.000 3/32256 590.0 4528.521 4528.521 2.207 -0.000 0.000 -0.000 3/32256 600.0 4639.423 4639.423 2.173 -0.000 0.000 -0.000 3/32256 610.0 4747.897 4747.897 2.141 -0.000 0.000 -0.000 3/32256 620.0 4853.953 4853.953 2.109 -0.000 0.000 -0.000 3/32256 630.0 4957.607 4957.607 2.079 -0.000 0.000 -0.000 3/32256 640.0 5058.882 5058.882 2.050 -0.000 0.000 -0.000 3/32256 650.0 5157.803 5157.803 2.021 -0.000 0.000 -0.000 3/32256 660.0 5254.400 5254.400 1.994 -0.000 0.000 -0.000 3/32256 670.0 5348.708 5348.708 1.967 -0.000 0.000 -0.000 3/32256 680.0 5440.763 5440.763 1.941 -0.000 0.000 -0.000 3/32256 690.0 5530.604 5530.604 1.917 -0.000 0.000 -0.000 3/32256 700.0 5618.270 5618.270 1.892 -0.000 0.000 -0.000 3/32256 710.0 5703.805 5703.805 1.869 -0.000 0.000 -0.000 3/32256 720.0 5787.252 5787.252 1.846 -0.000 0.000 -0.000 3/32256 730.0 5868.654 5868.654 1.824 -0.000 0.000 -0.000 3/32256 740.0 5948.058 5948.058 1.802 -0.000 0.000 -0.000 3/32256 750.0 6025.507 6025.507 1.781 -0.000 0.000 -0.000 3/32256 760.0 6101.048 6101.048 1.761 -0.000 0.000 -0.000 3/32256 770.0 6174.725 6174.725 1.741 -0.000 0.000 -0.000 3/32256 780.0 6246.585 6246.585 1.722 -0.000 0.000 -0.000 3/32256 790.0 6316.671 6316.671 1.703 -0.000 0.000 -0.000 3/32256 800.0 6385.029 6385.029 1.685 -0.000 0.000 -0.000 3/32256 810.0 6451.703 6451.703 1.667 -0.000 0.000 -0.000 3/32256 820.0 6516.735 6516.735 1.649 -0.000 0.000 -0.000 3/32256 830.0 6580.170 6580.170 1.632 -0.000 0.000 -0.000 3/32256 840.0 6642.048 6642.048 1.616 -0.000 0.000 -0.000 3/32256 850.0 6702.412 6702.412 1.599 -0.000 0.000 -0.000 3/32256 860.0 6761.302 6761.302 1.584 -0.000 0.000 -0.000 3/32256 870.0 6818.757 6818.757 1.568 -0.000 0.000 -0.000 3/32256 880.0 6874.817 6874.817 1.553 -0.000 0.000 -0.000 3/32256 890.0 6929.519 6929.519 1.538 -0.000 0.000 -0.000 3/32256 900.0 6982.901 6982.901 1.523 -0.000 0.000 -0.000 3/32256 910.0 7034.999 7034.999 1.509 -0.000 0.000 -0.000 3/32256 920.0 7085.848 7085.848 1.495 -0.000 0.000 -0.000 3/32256 930.0 7135.482 7135.482 1.482 -0.000 0.000 -0.000 3/32256 940.0 7183.935 7183.935 1.468 -0.000 0.000 -0.000 3/32256 950.0 7231.241 7231.241 1.455 -0.000 0.000 -0.000 3/32256 960.0 7277.429 7277.429 1.442 -0.000 0.000 -0.000 3/32256 970.0 7322.532 7322.532 1.430 -0.000 0.000 -0.000 3/32256 980.0 7366.580 7366.580 1.417 -0.000 0.000 -0.000 3/32256 990.0 7409.601 7409.601 1.405 -0.000 0.000 -0.000 3/32256 1000.0 7451.625 7451.625 1.393 -0.000 0.000 -0.000 3/32256 Thermal conductivity related properties were written into "kappa-m16166.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:50:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|