----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:53:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Immm (71) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.485684045000000 3.424369090000000 4.298806439999999 b 2.485684045000000 -3.424369090000000 4.298806439999999 c 2.485684045000000 3.424369090000000 -4.298806439999999 Atomic positions (fractional): *1 Rb 0.77495646000326 0.77495646000326 0.00000000000000 85.468 2 Rb 0.22504353999674 0.22504353999674 0.00000000000000 85.468 *3 S 0.15440853134810 0.50000000000000 0.65440853134810 32.065 4 S 0.84559146865190 0.50000000000000 0.34559146865190 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.971368090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.848738180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.597612879999998 Atomic positions (fractional): *1 Rb 0.50000000000000 0.50000000000000 0.27495646000326 85.468 > 1 2 Rb 0.50000000000000 0.50000000000000 0.72504353999674 85.468 > 2 3 Rb 0.00000000000000 0.00000000000000 0.77495646000326 85.468 > 1 4 Rb 0.00000000000000 0.00000000000000 0.22504353999674 85.468 > 2 *5 S 0.50000000000000 0.15440853134810 0.00000000000000 32.065 > 3 6 S 0.50000000000000 0.84559146865190 0.00000000000000 32.065 > 4 7 S 0.00000000000000 0.65440853134810 0.50000000000000 32.065 > 3 8 S 0.00000000000000 0.34559146865190 0.50000000000000 32.065 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.914104270000001 0.000000000000000 0.000000000000000 b 0.000000000000000 20.546214540000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.195225759999996 Atomic positions (fractional): *1 Rb 0.16666666666667 0.16666666666667 0.13747823000163 85.468 > 1 2 Rb 0.50000000000000 0.16666666666667 0.13747823000163 85.468 > 1 3 Rb 0.83333333333333 0.16666666666667 0.13747823000163 85.468 > 1 4 Rb 0.16666666666667 0.50000000000000 0.13747823000163 85.468 > 1 5 Rb 0.50000000000000 0.50000000000000 0.13747823000163 85.468 > 1 6 Rb 0.83333333333333 0.50000000000000 0.13747823000163 85.468 > 1 7 Rb 0.16666666666667 0.83333333333333 0.13747823000163 85.468 > 1 8 Rb 0.50000000000000 0.83333333333333 0.13747823000163 85.468 > 1 9 Rb 0.83333333333333 0.83333333333333 0.13747823000163 85.468 > 1 10 Rb 0.16666666666667 0.16666666666667 0.63747823000163 85.468 > 1 11 Rb 0.50000000000000 0.16666666666667 0.63747823000163 85.468 > 1 12 Rb 0.83333333333333 0.16666666666667 0.63747823000163 85.468 > 1 13 Rb 0.16666666666667 0.50000000000000 0.63747823000163 85.468 > 1 14 Rb 0.50000000000000 0.50000000000000 0.63747823000163 85.468 > 1 15 Rb 0.83333333333333 0.50000000000000 0.63747823000163 85.468 > 1 16 Rb 0.16666666666667 0.83333333333333 0.63747823000163 85.468 > 1 17 Rb 0.50000000000000 0.83333333333333 0.63747823000163 85.468 > 1 18 Rb 0.83333333333333 0.83333333333333 0.63747823000163 85.468 > 1 19 Rb 0.16666666666667 0.16666666666667 0.36252176999837 85.468 > 2 20 Rb 0.50000000000000 0.16666666666667 0.36252176999837 85.468 > 2 21 Rb 0.83333333333333 0.16666666666667 0.36252176999837 85.468 > 2 22 Rb 0.16666666666667 0.50000000000000 0.36252176999837 85.468 > 2 23 Rb 0.50000000000000 0.50000000000000 0.36252176999837 85.468 > 2 24 Rb 0.83333333333333 0.50000000000000 0.36252176999837 85.468 > 2 25 Rb 0.16666666666667 0.83333333333333 0.36252176999837 85.468 > 2 26 Rb 0.50000000000000 0.83333333333333 0.36252176999837 85.468 > 2 27 Rb 0.83333333333333 0.83333333333333 0.36252176999837 85.468 > 2 28 Rb 0.16666666666667 0.16666666666667 0.86252176999837 85.468 > 2 29 Rb 0.50000000000000 0.16666666666667 0.86252176999837 85.468 > 2 30 Rb 0.83333333333333 0.16666666666667 0.86252176999837 85.468 > 2 31 Rb 0.16666666666667 0.50000000000000 0.86252176999837 85.468 > 2 32 Rb 0.50000000000000 0.50000000000000 0.86252176999837 85.468 > 2 33 Rb 0.83333333333333 0.50000000000000 0.86252176999837 85.468 > 2 34 Rb 0.16666666666667 0.83333333333333 0.86252176999837 85.468 > 2 35 Rb 0.50000000000000 0.83333333333333 0.86252176999837 85.468 > 2 36 Rb 0.83333333333333 0.83333333333333 0.86252176999837 85.468 > 2 37 Rb 0.00000000000000 0.00000000000000 0.38747823000163 85.468 > 1 38 Rb 0.33333333333333 0.00000000000000 0.38747823000163 85.468 > 1 39 Rb 0.66666666666667 0.00000000000000 0.38747823000163 85.468 > 1 40 Rb 0.00000000000000 0.33333333333333 0.38747823000163 85.468 > 1 41 Rb 0.33333333333333 0.33333333333333 0.38747823000163 85.468 > 1 42 Rb 0.66666666666667 0.33333333333333 0.38747823000163 85.468 > 1 43 Rb 0.00000000000000 0.66666666666667 0.38747823000163 85.468 > 1 44 Rb 0.33333333333333 0.66666666666667 0.38747823000163 85.468 > 1 45 Rb 0.66666666666667 0.66666666666667 0.38747823000163 85.468 > 1 46 Rb 0.00000000000000 0.00000000000000 0.88747823000163 85.468 > 1 47 Rb 0.33333333333333 0.00000000000000 0.88747823000163 85.468 > 1 48 Rb 0.66666666666667 0.00000000000000 0.88747823000163 85.468 > 1 49 Rb 0.00000000000000 0.33333333333333 0.88747823000163 85.468 > 1 50 Rb 0.33333333333333 0.33333333333333 0.88747823000163 85.468 > 1 51 Rb 0.66666666666667 0.33333333333333 0.88747823000163 85.468 > 1 52 Rb 0.00000000000000 0.66666666666667 0.88747823000163 85.468 > 1 53 Rb 0.33333333333333 0.66666666666667 0.88747823000163 85.468 > 1 54 Rb 0.66666666666667 0.66666666666667 0.88747823000163 85.468 > 1 55 Rb 0.00000000000000 0.00000000000000 0.11252176999837 85.468 > 2 56 Rb 0.33333333333333 0.00000000000000 0.11252176999837 85.468 > 2 57 Rb 0.66666666666667 0.00000000000000 0.11252176999837 85.468 > 2 58 Rb 0.00000000000000 0.33333333333333 0.11252176999837 85.468 > 2 59 Rb 0.33333333333333 0.33333333333333 0.11252176999837 85.468 > 2 60 Rb 0.66666666666667 0.33333333333333 0.11252176999837 85.468 > 2 61 Rb 0.00000000000000 0.66666666666667 0.11252176999837 85.468 > 2 62 Rb 0.33333333333333 0.66666666666667 0.11252176999837 85.468 > 2 63 Rb 0.66666666666667 0.66666666666667 0.11252176999837 85.468 > 2 64 Rb 0.00000000000000 0.00000000000000 0.61252176999837 85.468 > 2 65 Rb 0.33333333333333 0.00000000000000 0.61252176999837 85.468 > 2 66 Rb 0.66666666666667 0.00000000000000 0.61252176999837 85.468 > 2 67 Rb 0.00000000000000 0.33333333333333 0.61252176999837 85.468 > 2 68 Rb 0.33333333333333 0.33333333333333 0.61252176999837 85.468 > 2 69 Rb 0.66666666666667 0.33333333333333 0.61252176999837 85.468 > 2 70 Rb 0.00000000000000 0.66666666666667 0.61252176999837 85.468 > 2 71 Rb 0.33333333333333 0.66666666666667 0.61252176999837 85.468 > 2 72 Rb 0.66666666666667 0.66666666666667 0.61252176999837 85.468 > 2 *73 S 0.16666666666667 0.05146951044937 0.00000000000000 32.065 > 3 74 S 0.50000000000000 0.05146951044937 0.00000000000000 32.065 > 3 75 S 0.83333333333333 0.05146951044937 0.00000000000000 32.065 > 3 76 S 0.16666666666667 0.38480284378270 0.00000000000000 32.065 > 3 77 S 0.50000000000000 0.38480284378270 0.00000000000000 32.065 > 3 78 S 0.83333333333333 0.38480284378270 0.00000000000000 32.065 > 3 79 S 0.16666666666667 0.71813617711603 0.00000000000000 32.065 > 3 80 S 0.50000000000000 0.71813617711603 0.00000000000000 32.065 > 3 81 S 0.83333333333333 0.71813617711603 0.00000000000000 32.065 > 3 82 S 0.16666666666667 0.05146951044937 0.50000000000000 32.065 > 3 83 S 0.50000000000000 0.05146951044937 0.50000000000000 32.065 > 3 84 S 0.83333333333333 0.05146951044937 0.50000000000000 32.065 > 3 85 S 0.16666666666667 0.38480284378270 0.50000000000000 32.065 > 3 86 S 0.50000000000000 0.38480284378270 0.50000000000000 32.065 > 3 87 S 0.83333333333333 0.38480284378270 0.50000000000000 32.065 > 3 88 S 0.16666666666667 0.71813617711603 0.50000000000000 32.065 > 3 89 S 0.50000000000000 0.71813617711603 0.50000000000000 32.065 > 3 90 S 0.83333333333333 0.71813617711603 0.50000000000000 32.065 > 3 91 S 0.16666666666667 0.28186382288397 0.00000000000000 32.065 > 4 92 S 0.50000000000000 0.28186382288397 0.00000000000000 32.065 > 4 93 S 0.83333333333333 0.28186382288397 0.00000000000000 32.065 > 4 94 S 0.16666666666667 0.61519715621730 0.00000000000000 32.065 > 4 95 S 0.50000000000000 0.61519715621730 0.00000000000000 32.065 > 4 96 S 0.83333333333333 0.61519715621730 0.00000000000000 32.065 > 4 97 S 0.16666666666667 0.94853048955063 0.00000000000000 32.065 > 4 98 S 0.50000000000000 0.94853048955063 0.00000000000000 32.065 > 4 99 S 0.83333333333333 0.94853048955063 0.00000000000000 32.065 > 4 100 S 0.16666666666667 0.28186382288397 0.50000000000000 32.065 > 4 101 S 0.50000000000000 0.28186382288397 0.50000000000000 32.065 > 4 102 S 0.83333333333333 0.28186382288397 0.50000000000000 32.065 > 4 103 S 0.16666666666667 0.61519715621730 0.50000000000000 32.065 > 4 104 S 0.50000000000000 0.61519715621730 0.50000000000000 32.065 > 4 105 S 0.83333333333333 0.61519715621730 0.50000000000000 32.065 > 4 106 S 0.16666666666667 0.94853048955063 0.50000000000000 32.065 > 4 107 S 0.50000000000000 0.94853048955063 0.50000000000000 32.065 > 4 108 S 0.83333333333333 0.94853048955063 0.50000000000000 32.065 > 4 109 S 0.00000000000000 0.21813617711603 0.25000000000000 32.065 > 3 110 S 0.33333333333333 0.21813617711603 0.25000000000000 32.065 > 3 111 S 0.66666666666667 0.21813617711603 0.25000000000000 32.065 > 3 112 S 0.00000000000000 0.55146951044937 0.25000000000000 32.065 > 3 113 S 0.33333333333333 0.55146951044937 0.25000000000000 32.065 > 3 114 S 0.66666666666667 0.55146951044937 0.25000000000000 32.065 > 3 115 S 0.00000000000000 0.88480284378270 0.25000000000000 32.065 > 3 116 S 0.33333333333333 0.88480284378270 0.25000000000000 32.065 > 3 117 S 0.66666666666667 0.88480284378270 0.25000000000000 32.065 > 3 118 S 0.00000000000000 0.21813617711603 0.75000000000000 32.065 > 3 119 S 0.33333333333333 0.21813617711603 0.75000000000000 32.065 > 3 120 S 0.66666666666667 0.21813617711603 0.75000000000000 32.065 > 3 121 S 0.00000000000000 0.55146951044937 0.75000000000000 32.065 > 3 122 S 0.33333333333333 0.55146951044937 0.75000000000000 32.065 > 3 123 S 0.66666666666667 0.55146951044937 0.75000000000000 32.065 > 3 124 S 0.00000000000000 0.88480284378270 0.75000000000000 32.065 > 3 125 S 0.33333333333333 0.88480284378270 0.75000000000000 32.065 > 3 126 S 0.66666666666667 0.88480284378270 0.75000000000000 32.065 > 3 127 S 0.00000000000000 0.11519715621730 0.25000000000000 32.065 > 4 128 S 0.33333333333333 0.11519715621730 0.25000000000000 32.065 > 4 129 S 0.66666666666667 0.11519715621730 0.25000000000000 32.065 > 4 130 S 0.00000000000000 0.44853048955063 0.25000000000000 32.065 > 4 131 S 0.33333333333333 0.44853048955063 0.25000000000000 32.065 > 4 132 S 0.66666666666667 0.44853048955063 0.25000000000000 32.065 > 4 133 S 0.00000000000000 0.78186382288397 0.25000000000000 32.065 > 4 134 S 0.33333333333333 0.78186382288397 0.25000000000000 32.065 > 4 135 S 0.66666666666667 0.78186382288397 0.25000000000000 32.065 > 4 136 S 0.00000000000000 0.11519715621730 0.75000000000000 32.065 > 4 137 S 0.33333333333333 0.11519715621730 0.75000000000000 32.065 > 4 138 S 0.66666666666667 0.11519715621730 0.75000000000000 32.065 > 4 139 S 0.00000000000000 0.44853048955063 0.75000000000000 32.065 > 4 140 S 0.33333333333333 0.44853048955063 0.75000000000000 32.065 > 4 141 S 0.66666666666667 0.44853048955063 0.75000000000000 32.065 > 4 142 S 0.00000000000000 0.78186382288397 0.75000000000000 32.065 > 4 143 S 0.33333333333333 0.78186382288397 0.75000000000000 32.065 > 4 144 S 0.66666666666667 0.78186382288397 0.75000000000000 32.065 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8702937 0.0000000 0.0000000 0.0000000 3.1625588 0.0000000 0.0000000 0.0000000 2.8630439 -------------------------- Born effective charges -------------------------- 1 Rb 1.1466658 0.0000000 0.0000000 0.0000000 1.0349541 0.0000000 0.0000000 0.0000000 1.1087780 2 Rb 1.1466658 0.0000000 0.0000000 0.0000000 1.0349541 0.0000000 0.0000000 0.0000000 1.1087780 3 S -1.1466658 0.0000000 0.0000000 0.0000000 -1.0349541 0.0000000 0.0000000 0.0000000 -1.1087780 4 S -1.1466658 0.0000000 0.0000000 0.0000000 -1.0349541 0.0000000 0.0000000 0.0000000 -1.1087780 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 3540/3540 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 418 Number of blocks in projector: 418 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 82 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 82 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 82 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 50 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 46 Use standard eigh solver. Tree of FC basis block matrices: - (418, 412), data: False |-- (46, 46), data: True |-- (50, 50), data: True |-- (76, 76), data: True |-- (82, 80), data: True |-- (82, 80), data: True |-- (82, 80), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.330 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.341 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 3540/3540 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 418 Number of blocks in projector: 418 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 82 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 82 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 82 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 50 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 46 Use standard eigh solver. Tree of FC basis block matrices: - (418, 412), data: False |-- (46, 46), data: True |-- (50, 50), data: True |-- (76, 76), data: True |-- (82, 80), data: True |-- (82, 80), data: True |-- (82, 80), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 13:53:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:53:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Immm (71) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.485684045000000 3.424369090000000 4.298806439999999 b 2.485684045000000 -3.424369090000000 4.298806439999999 c 2.485684045000000 3.424369090000000 -4.298806439999999 Atomic positions (fractional): 1 Rb 0.77495646000326 0.77495646000326 0.00000000000000 85.468 2 Rb 0.22504353999674 0.22504353999674 0.00000000000000 85.468 3 S 0.15440853134810 0.50000000000000 0.65440853134810 32.065 4 S 0.84559146865190 0.50000000000000 0.34559146865190 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.914104270000001 0.000000000000000 0.000000000000000 b 0.000000000000000 20.546214540000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.195225759999996 Atomic positions (fractional): 1 Rb 0.16666666666667 0.16666666666667 0.13747823000163 85.468 > 1 2 Rb 0.50000000000000 0.16666666666667 0.13747823000163 85.468 > 1 3 Rb 0.83333333333333 0.16666666666667 0.13747823000163 85.468 > 1 4 Rb 0.16666666666667 0.50000000000000 0.13747823000163 85.468 > 1 5 Rb 0.50000000000000 0.50000000000000 0.13747823000163 85.468 > 1 6 Rb 0.83333333333333 0.50000000000000 0.13747823000163 85.468 > 1 7 Rb 0.16666666666667 0.83333333333333 0.13747823000163 85.468 > 1 8 Rb 0.50000000000000 0.83333333333333 0.13747823000163 85.468 > 1 9 Rb 0.83333333333333 0.83333333333333 0.13747823000163 85.468 > 1 10 Rb 0.16666666666667 0.16666666666667 0.63747823000163 85.468 > 1 11 Rb 0.50000000000000 0.16666666666667 0.63747823000163 85.468 > 1 12 Rb 0.83333333333333 0.16666666666667 0.63747823000163 85.468 > 1 13 Rb 0.16666666666667 0.50000000000000 0.63747823000163 85.468 > 1 14 Rb 0.50000000000000 0.50000000000000 0.63747823000163 85.468 > 1 15 Rb 0.83333333333333 0.50000000000000 0.63747823000163 85.468 > 1 16 Rb 0.16666666666667 0.83333333333333 0.63747823000163 85.468 > 1 17 Rb 0.50000000000000 0.83333333333333 0.63747823000163 85.468 > 1 18 Rb 0.83333333333333 0.83333333333333 0.63747823000163 85.468 > 1 19 Rb 0.16666666666667 0.16666666666667 0.36252176999837 85.468 > 19 20 Rb 0.50000000000000 0.16666666666667 0.36252176999837 85.468 > 19 21 Rb 0.83333333333333 0.16666666666667 0.36252176999837 85.468 > 19 22 Rb 0.16666666666667 0.50000000000000 0.36252176999837 85.468 > 19 23 Rb 0.50000000000000 0.50000000000000 0.36252176999837 85.468 > 19 24 Rb 0.83333333333333 0.50000000000000 0.36252176999837 85.468 > 19 25 Rb 0.16666666666667 0.83333333333333 0.36252176999837 85.468 > 19 26 Rb 0.50000000000000 0.83333333333333 0.36252176999837 85.468 > 19 27 Rb 0.83333333333333 0.83333333333333 0.36252176999837 85.468 > 19 28 Rb 0.16666666666667 0.16666666666667 0.86252176999837 85.468 > 19 29 Rb 0.50000000000000 0.16666666666667 0.86252176999837 85.468 > 19 30 Rb 0.83333333333333 0.16666666666667 0.86252176999837 85.468 > 19 31 Rb 0.16666666666667 0.50000000000000 0.86252176999837 85.468 > 19 32 Rb 0.50000000000000 0.50000000000000 0.86252176999837 85.468 > 19 33 Rb 0.83333333333333 0.50000000000000 0.86252176999837 85.468 > 19 34 Rb 0.16666666666667 0.83333333333333 0.86252176999837 85.468 > 19 35 Rb 0.50000000000000 0.83333333333333 0.86252176999837 85.468 > 19 36 Rb 0.83333333333333 0.83333333333333 0.86252176999837 85.468 > 19 37 Rb 0.00000000000000 0.00000000000000 0.38747823000163 85.468 > 1 38 Rb 0.33333333333333 0.00000000000000 0.38747823000163 85.468 > 1 39 Rb 0.66666666666667 0.00000000000000 0.38747823000163 85.468 > 1 40 Rb 0.00000000000000 0.33333333333333 0.38747823000163 85.468 > 1 41 Rb 0.33333333333333 0.33333333333333 0.38747823000163 85.468 > 1 42 Rb 0.66666666666667 0.33333333333333 0.38747823000163 85.468 > 1 43 Rb 0.00000000000000 0.66666666666667 0.38747823000163 85.468 > 1 44 Rb 0.33333333333333 0.66666666666667 0.38747823000163 85.468 > 1 45 Rb 0.66666666666667 0.66666666666667 0.38747823000163 85.468 > 1 46 Rb 0.00000000000000 0.00000000000000 0.88747823000163 85.468 > 1 47 Rb 0.33333333333333 0.00000000000000 0.88747823000163 85.468 > 1 48 Rb 0.66666666666667 0.00000000000000 0.88747823000163 85.468 > 1 49 Rb 0.00000000000000 0.33333333333333 0.88747823000163 85.468 > 1 50 Rb 0.33333333333333 0.33333333333333 0.88747823000163 85.468 > 1 51 Rb 0.66666666666667 0.33333333333333 0.88747823000163 85.468 > 1 52 Rb 0.00000000000000 0.66666666666667 0.88747823000163 85.468 > 1 53 Rb 0.33333333333333 0.66666666666667 0.88747823000163 85.468 > 1 54 Rb 0.66666666666667 0.66666666666667 0.88747823000163 85.468 > 1 55 Rb 0.00000000000000 0.00000000000000 0.11252176999837 85.468 > 19 56 Rb 0.33333333333333 0.00000000000000 0.11252176999837 85.468 > 19 57 Rb 0.66666666666667 0.00000000000000 0.11252176999837 85.468 > 19 58 Rb 0.00000000000000 0.33333333333333 0.11252176999837 85.468 > 19 59 Rb 0.33333333333333 0.33333333333333 0.11252176999837 85.468 > 19 60 Rb 0.66666666666667 0.33333333333333 0.11252176999837 85.468 > 19 61 Rb 0.00000000000000 0.66666666666667 0.11252176999837 85.468 > 19 62 Rb 0.33333333333333 0.66666666666667 0.11252176999837 85.468 > 19 63 Rb 0.66666666666667 0.66666666666667 0.11252176999837 85.468 > 19 64 Rb 0.00000000000000 0.00000000000000 0.61252176999837 85.468 > 19 65 Rb 0.33333333333333 0.00000000000000 0.61252176999837 85.468 > 19 66 Rb 0.66666666666667 0.00000000000000 0.61252176999837 85.468 > 19 67 Rb 0.00000000000000 0.33333333333333 0.61252176999837 85.468 > 19 68 Rb 0.33333333333333 0.33333333333333 0.61252176999837 85.468 > 19 69 Rb 0.66666666666667 0.33333333333333 0.61252176999837 85.468 > 19 70 Rb 0.00000000000000 0.66666666666667 0.61252176999837 85.468 > 19 71 Rb 0.33333333333333 0.66666666666667 0.61252176999837 85.468 > 19 72 Rb 0.66666666666667 0.66666666666667 0.61252176999837 85.468 > 19 73 S 0.16666666666667 0.05146951044937 0.00000000000000 32.065 > 73 74 S 0.50000000000000 0.05146951044937 0.00000000000000 32.065 > 73 75 S 0.83333333333333 0.05146951044937 0.00000000000000 32.065 > 73 76 S 0.16666666666667 0.38480284378270 0.00000000000000 32.065 > 73 77 S 0.50000000000000 0.38480284378270 0.00000000000000 32.065 > 73 78 S 0.83333333333333 0.38480284378270 0.00000000000000 32.065 > 73 79 S 0.16666666666667 0.71813617711603 0.00000000000000 32.065 > 73 80 S 0.50000000000000 0.71813617711603 0.00000000000000 32.065 > 73 81 S 0.83333333333333 0.71813617711603 0.00000000000000 32.065 > 73 82 S 0.16666666666667 0.05146951044937 0.50000000000000 32.065 > 73 83 S 0.50000000000000 0.05146951044937 0.50000000000000 32.065 > 73 84 S 0.83333333333333 0.05146951044937 0.50000000000000 32.065 > 73 85 S 0.16666666666667 0.38480284378270 0.50000000000000 32.065 > 73 86 S 0.50000000000000 0.38480284378270 0.50000000000000 32.065 > 73 87 S 0.83333333333333 0.38480284378270 0.50000000000000 32.065 > 73 88 S 0.16666666666667 0.71813617711603 0.50000000000000 32.065 > 73 89 S 0.50000000000000 0.71813617711603 0.50000000000000 32.065 > 73 90 S 0.83333333333333 0.71813617711603 0.50000000000000 32.065 > 73 91 S 0.16666666666667 0.28186382288397 0.00000000000000 32.065 > 91 92 S 0.50000000000000 0.28186382288397 0.00000000000000 32.065 > 91 93 S 0.83333333333333 0.28186382288397 0.00000000000000 32.065 > 91 94 S 0.16666666666667 0.61519715621730 0.00000000000000 32.065 > 91 95 S 0.50000000000000 0.61519715621730 0.00000000000000 32.065 > 91 96 S 0.83333333333333 0.61519715621730 0.00000000000000 32.065 > 91 97 S 0.16666666666667 0.94853048955063 0.00000000000000 32.065 > 91 98 S 0.50000000000000 0.94853048955063 0.00000000000000 32.065 > 91 99 S 0.83333333333333 0.94853048955063 0.00000000000000 32.065 > 91 100 S 0.16666666666667 0.28186382288397 0.50000000000000 32.065 > 91 101 S 0.50000000000000 0.28186382288397 0.50000000000000 32.065 > 91 102 S 0.83333333333333 0.28186382288397 0.50000000000000 32.065 > 91 103 S 0.16666666666667 0.61519715621730 0.50000000000000 32.065 > 91 104 S 0.50000000000000 0.61519715621730 0.50000000000000 32.065 > 91 105 S 0.83333333333333 0.61519715621730 0.50000000000000 32.065 > 91 106 S 0.16666666666667 0.94853048955063 0.50000000000000 32.065 > 91 107 S 0.50000000000000 0.94853048955063 0.50000000000000 32.065 > 91 108 S 0.83333333333333 0.94853048955063 0.50000000000000 32.065 > 91 109 S 0.00000000000000 0.21813617711603 0.25000000000000 32.065 > 73 110 S 0.33333333333333 0.21813617711603 0.25000000000000 32.065 > 73 111 S 0.66666666666667 0.21813617711603 0.25000000000000 32.065 > 73 112 S 0.00000000000000 0.55146951044937 0.25000000000000 32.065 > 73 113 S 0.33333333333333 0.55146951044937 0.25000000000000 32.065 > 73 114 S 0.66666666666667 0.55146951044937 0.25000000000000 32.065 > 73 115 S 0.00000000000000 0.88480284378270 0.25000000000000 32.065 > 73 116 S 0.33333333333333 0.88480284378270 0.25000000000000 32.065 > 73 117 S 0.66666666666667 0.88480284378270 0.25000000000000 32.065 > 73 118 S 0.00000000000000 0.21813617711603 0.75000000000000 32.065 > 73 119 S 0.33333333333333 0.21813617711603 0.75000000000000 32.065 > 73 120 S 0.66666666666667 0.21813617711603 0.75000000000000 32.065 > 73 121 S 0.00000000000000 0.55146951044937 0.75000000000000 32.065 > 73 122 S 0.33333333333333 0.55146951044937 0.75000000000000 32.065 > 73 123 S 0.66666666666667 0.55146951044937 0.75000000000000 32.065 > 73 124 S 0.00000000000000 0.88480284378270 0.75000000000000 32.065 > 73 125 S 0.33333333333333 0.88480284378270 0.75000000000000 32.065 > 73 126 S 0.66666666666667 0.88480284378270 0.75000000000000 32.065 > 73 127 S 0.00000000000000 0.11519715621730 0.25000000000000 32.065 > 91 128 S 0.33333333333333 0.11519715621730 0.25000000000000 32.065 > 91 129 S 0.66666666666667 0.11519715621730 0.25000000000000 32.065 > 91 130 S 0.00000000000000 0.44853048955063 0.25000000000000 32.065 > 91 131 S 0.33333333333333 0.44853048955063 0.25000000000000 32.065 > 91 132 S 0.66666666666667 0.44853048955063 0.25000000000000 32.065 > 91 133 S 0.00000000000000 0.78186382288397 0.25000000000000 32.065 > 91 134 S 0.33333333333333 0.78186382288397 0.25000000000000 32.065 > 91 135 S 0.66666666666667 0.78186382288397 0.25000000000000 32.065 > 91 136 S 0.00000000000000 0.11519715621730 0.75000000000000 32.065 > 91 137 S 0.33333333333333 0.11519715621730 0.75000000000000 32.065 > 91 138 S 0.66666666666667 0.11519715621730 0.75000000000000 32.065 > 91 139 S 0.00000000000000 0.44853048955063 0.75000000000000 32.065 > 91 140 S 0.33333333333333 0.44853048955063 0.75000000000000 32.065 > 91 141 S 0.66666666666667 0.44853048955063 0.75000000000000 32.065 > 91 142 S 0.00000000000000 0.78186382288397 0.75000000000000 32.065 > 91 143 S 0.33333333333333 0.78186382288397 0.75000000000000 32.065 > 91 144 S 0.66666666666667 0.78186382288397 0.75000000000000 32.065 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8702937 0.0000000 0.0000000 0.0000000 3.1625588 0.0000000 0.0000000 0.0000000 2.8630439 -------------------------- Born effective charges -------------------------- 1 Rb 1.1466658 0.0000000 0.0000000 0.0000000 1.0349541 0.0000000 0.0000000 0.0000000 1.1087780 2 Rb 1.1466658 0.0000000 0.0000000 0.0000000 1.0349541 0.0000000 0.0000000 0.0000000 1.1087780 3 S -1.1466658 0.0000000 0.0000000 0.0000000 -1.0349541 0.0000000 0.0000000 0.0000000 -1.1087780 4 S -1.1466658 0.0000000 0.0000000 0.0000000 -1.0349541 0.0000000 0.0000000 0.0000000 -1.1087780 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:53:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:53:46]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Immm (71) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.485684045000000 3.424369090000000 4.298806439999999 b 2.485684045000000 -3.424369090000000 4.298806439999999 c 2.485684045000000 3.424369090000000 -4.298806439999999 Atomic positions (fractional): 1 Rb 0.77495646000326 0.77495646000326 0.00000000000000 85.468 2 Rb 0.22504353999674 0.22504353999674 0.00000000000000 85.468 3 S 0.15440853134810 0.50000000000000 0.65440853134810 32.065 4 S 0.84559146865190 0.50000000000000 0.34559146865190 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.914104270000001 0.000000000000000 0.000000000000000 b 0.000000000000000 20.546214540000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.195225759999996 Atomic positions (fractional): 1 Rb 0.16666666666667 0.16666666666667 0.13747823000163 85.468 > 1 2 Rb 0.50000000000000 0.16666666666667 0.13747823000163 85.468 > 1 3 Rb 0.83333333333333 0.16666666666667 0.13747823000163 85.468 > 1 4 Rb 0.16666666666667 0.50000000000000 0.13747823000163 85.468 > 1 5 Rb 0.50000000000000 0.50000000000000 0.13747823000163 85.468 > 1 6 Rb 0.83333333333333 0.50000000000000 0.13747823000163 85.468 > 1 7 Rb 0.16666666666667 0.83333333333333 0.13747823000163 85.468 > 1 8 Rb 0.50000000000000 0.83333333333333 0.13747823000163 85.468 > 1 9 Rb 0.83333333333333 0.83333333333333 0.13747823000163 85.468 > 1 10 Rb 0.16666666666667 0.16666666666667 0.63747823000163 85.468 > 1 11 Rb 0.50000000000000 0.16666666666667 0.63747823000163 85.468 > 1 12 Rb 0.83333333333333 0.16666666666667 0.63747823000163 85.468 > 1 13 Rb 0.16666666666667 0.50000000000000 0.63747823000163 85.468 > 1 14 Rb 0.50000000000000 0.50000000000000 0.63747823000163 85.468 > 1 15 Rb 0.83333333333333 0.50000000000000 0.63747823000163 85.468 > 1 16 Rb 0.16666666666667 0.83333333333333 0.63747823000163 85.468 > 1 17 Rb 0.50000000000000 0.83333333333333 0.63747823000163 85.468 > 1 18 Rb 0.83333333333333 0.83333333333333 0.63747823000163 85.468 > 1 19 Rb 0.16666666666667 0.16666666666667 0.36252176999837 85.468 > 19 20 Rb 0.50000000000000 0.16666666666667 0.36252176999837 85.468 > 19 21 Rb 0.83333333333333 0.16666666666667 0.36252176999837 85.468 > 19 22 Rb 0.16666666666667 0.50000000000000 0.36252176999837 85.468 > 19 23 Rb 0.50000000000000 0.50000000000000 0.36252176999837 85.468 > 19 24 Rb 0.83333333333333 0.50000000000000 0.36252176999837 85.468 > 19 25 Rb 0.16666666666667 0.83333333333333 0.36252176999837 85.468 > 19 26 Rb 0.50000000000000 0.83333333333333 0.36252176999837 85.468 > 19 27 Rb 0.83333333333333 0.83333333333333 0.36252176999837 85.468 > 19 28 Rb 0.16666666666667 0.16666666666667 0.86252176999837 85.468 > 19 29 Rb 0.50000000000000 0.16666666666667 0.86252176999837 85.468 > 19 30 Rb 0.83333333333333 0.16666666666667 0.86252176999837 85.468 > 19 31 Rb 0.16666666666667 0.50000000000000 0.86252176999837 85.468 > 19 32 Rb 0.50000000000000 0.50000000000000 0.86252176999837 85.468 > 19 33 Rb 0.83333333333333 0.50000000000000 0.86252176999837 85.468 > 19 34 Rb 0.16666666666667 0.83333333333333 0.86252176999837 85.468 > 19 35 Rb 0.50000000000000 0.83333333333333 0.86252176999837 85.468 > 19 36 Rb 0.83333333333333 0.83333333333333 0.86252176999837 85.468 > 19 37 Rb 0.00000000000000 0.00000000000000 0.38747823000163 85.468 > 1 38 Rb 0.33333333333333 0.00000000000000 0.38747823000163 85.468 > 1 39 Rb 0.66666666666667 0.00000000000000 0.38747823000163 85.468 > 1 40 Rb 0.00000000000000 0.33333333333333 0.38747823000163 85.468 > 1 41 Rb 0.33333333333333 0.33333333333333 0.38747823000163 85.468 > 1 42 Rb 0.66666666666667 0.33333333333333 0.38747823000163 85.468 > 1 43 Rb 0.00000000000000 0.66666666666667 0.38747823000163 85.468 > 1 44 Rb 0.33333333333333 0.66666666666667 0.38747823000163 85.468 > 1 45 Rb 0.66666666666667 0.66666666666667 0.38747823000163 85.468 > 1 46 Rb 0.00000000000000 0.00000000000000 0.88747823000163 85.468 > 1 47 Rb 0.33333333333333 0.00000000000000 0.88747823000163 85.468 > 1 48 Rb 0.66666666666667 0.00000000000000 0.88747823000163 85.468 > 1 49 Rb 0.00000000000000 0.33333333333333 0.88747823000163 85.468 > 1 50 Rb 0.33333333333333 0.33333333333333 0.88747823000163 85.468 > 1 51 Rb 0.66666666666667 0.33333333333333 0.88747823000163 85.468 > 1 52 Rb 0.00000000000000 0.66666666666667 0.88747823000163 85.468 > 1 53 Rb 0.33333333333333 0.66666666666667 0.88747823000163 85.468 > 1 54 Rb 0.66666666666667 0.66666666666667 0.88747823000163 85.468 > 1 55 Rb 0.00000000000000 0.00000000000000 0.11252176999837 85.468 > 19 56 Rb 0.33333333333333 0.00000000000000 0.11252176999837 85.468 > 19 57 Rb 0.66666666666667 0.00000000000000 0.11252176999837 85.468 > 19 58 Rb 0.00000000000000 0.33333333333333 0.11252176999837 85.468 > 19 59 Rb 0.33333333333333 0.33333333333333 0.11252176999837 85.468 > 19 60 Rb 0.66666666666667 0.33333333333333 0.11252176999837 85.468 > 19 61 Rb 0.00000000000000 0.66666666666667 0.11252176999837 85.468 > 19 62 Rb 0.33333333333333 0.66666666666667 0.11252176999837 85.468 > 19 63 Rb 0.66666666666667 0.66666666666667 0.11252176999837 85.468 > 19 64 Rb 0.00000000000000 0.00000000000000 0.61252176999837 85.468 > 19 65 Rb 0.33333333333333 0.00000000000000 0.61252176999837 85.468 > 19 66 Rb 0.66666666666667 0.00000000000000 0.61252176999837 85.468 > 19 67 Rb 0.00000000000000 0.33333333333333 0.61252176999837 85.468 > 19 68 Rb 0.33333333333333 0.33333333333333 0.61252176999837 85.468 > 19 69 Rb 0.66666666666667 0.33333333333333 0.61252176999837 85.468 > 19 70 Rb 0.00000000000000 0.66666666666667 0.61252176999837 85.468 > 19 71 Rb 0.33333333333333 0.66666666666667 0.61252176999837 85.468 > 19 72 Rb 0.66666666666667 0.66666666666667 0.61252176999837 85.468 > 19 73 S 0.16666666666667 0.05146951044937 0.00000000000000 32.065 > 73 74 S 0.50000000000000 0.05146951044937 0.00000000000000 32.065 > 73 75 S 0.83333333333333 0.05146951044937 0.00000000000000 32.065 > 73 76 S 0.16666666666667 0.38480284378270 0.00000000000000 32.065 > 73 77 S 0.50000000000000 0.38480284378270 0.00000000000000 32.065 > 73 78 S 0.83333333333333 0.38480284378270 0.00000000000000 32.065 > 73 79 S 0.16666666666667 0.71813617711603 0.00000000000000 32.065 > 73 80 S 0.50000000000000 0.71813617711603 0.00000000000000 32.065 > 73 81 S 0.83333333333333 0.71813617711603 0.00000000000000 32.065 > 73 82 S 0.16666666666667 0.05146951044937 0.50000000000000 32.065 > 73 83 S 0.50000000000000 0.05146951044937 0.50000000000000 32.065 > 73 84 S 0.83333333333333 0.05146951044937 0.50000000000000 32.065 > 73 85 S 0.16666666666667 0.38480284378270 0.50000000000000 32.065 > 73 86 S 0.50000000000000 0.38480284378270 0.50000000000000 32.065 > 73 87 S 0.83333333333333 0.38480284378270 0.50000000000000 32.065 > 73 88 S 0.16666666666667 0.71813617711603 0.50000000000000 32.065 > 73 89 S 0.50000000000000 0.71813617711603 0.50000000000000 32.065 > 73 90 S 0.83333333333333 0.71813617711603 0.50000000000000 32.065 > 73 91 S 0.16666666666667 0.28186382288397 0.00000000000000 32.065 > 91 92 S 0.50000000000000 0.28186382288397 0.00000000000000 32.065 > 91 93 S 0.83333333333333 0.28186382288397 0.00000000000000 32.065 > 91 94 S 0.16666666666667 0.61519715621730 0.00000000000000 32.065 > 91 95 S 0.50000000000000 0.61519715621730 0.00000000000000 32.065 > 91 96 S 0.83333333333333 0.61519715621730 0.00000000000000 32.065 > 91 97 S 0.16666666666667 0.94853048955063 0.00000000000000 32.065 > 91 98 S 0.50000000000000 0.94853048955063 0.00000000000000 32.065 > 91 99 S 0.83333333333333 0.94853048955063 0.00000000000000 32.065 > 91 100 S 0.16666666666667 0.28186382288397 0.50000000000000 32.065 > 91 101 S 0.50000000000000 0.28186382288397 0.50000000000000 32.065 > 91 102 S 0.83333333333333 0.28186382288397 0.50000000000000 32.065 > 91 103 S 0.16666666666667 0.61519715621730 0.50000000000000 32.065 > 91 104 S 0.50000000000000 0.61519715621730 0.50000000000000 32.065 > 91 105 S 0.83333333333333 0.61519715621730 0.50000000000000 32.065 > 91 106 S 0.16666666666667 0.94853048955063 0.50000000000000 32.065 > 91 107 S 0.50000000000000 0.94853048955063 0.50000000000000 32.065 > 91 108 S 0.83333333333333 0.94853048955063 0.50000000000000 32.065 > 91 109 S 0.00000000000000 0.21813617711603 0.25000000000000 32.065 > 73 110 S 0.33333333333333 0.21813617711603 0.25000000000000 32.065 > 73 111 S 0.66666666666667 0.21813617711603 0.25000000000000 32.065 > 73 112 S 0.00000000000000 0.55146951044937 0.25000000000000 32.065 > 73 113 S 0.33333333333333 0.55146951044937 0.25000000000000 32.065 > 73 114 S 0.66666666666667 0.55146951044937 0.25000000000000 32.065 > 73 115 S 0.00000000000000 0.88480284378270 0.25000000000000 32.065 > 73 116 S 0.33333333333333 0.88480284378270 0.25000000000000 32.065 > 73 117 S 0.66666666666667 0.88480284378270 0.25000000000000 32.065 > 73 118 S 0.00000000000000 0.21813617711603 0.75000000000000 32.065 > 73 119 S 0.33333333333333 0.21813617711603 0.75000000000000 32.065 > 73 120 S 0.66666666666667 0.21813617711603 0.75000000000000 32.065 > 73 121 S 0.00000000000000 0.55146951044937 0.75000000000000 32.065 > 73 122 S 0.33333333333333 0.55146951044937 0.75000000000000 32.065 > 73 123 S 0.66666666666667 0.55146951044937 0.75000000000000 32.065 > 73 124 S 0.00000000000000 0.88480284378270 0.75000000000000 32.065 > 73 125 S 0.33333333333333 0.88480284378270 0.75000000000000 32.065 > 73 126 S 0.66666666666667 0.88480284378270 0.75000000000000 32.065 > 73 127 S 0.00000000000000 0.11519715621730 0.25000000000000 32.065 > 91 128 S 0.33333333333333 0.11519715621730 0.25000000000000 32.065 > 91 129 S 0.66666666666667 0.11519715621730 0.25000000000000 32.065 > 91 130 S 0.00000000000000 0.44853048955063 0.25000000000000 32.065 > 91 131 S 0.33333333333333 0.44853048955063 0.25000000000000 32.065 > 91 132 S 0.66666666666667 0.44853048955063 0.25000000000000 32.065 > 91 133 S 0.00000000000000 0.78186382288397 0.25000000000000 32.065 > 91 134 S 0.33333333333333 0.78186382288397 0.25000000000000 32.065 > 91 135 S 0.66666666666667 0.78186382288397 0.25000000000000 32.065 > 91 136 S 0.00000000000000 0.11519715621730 0.75000000000000 32.065 > 91 137 S 0.33333333333333 0.11519715621730 0.75000000000000 32.065 > 91 138 S 0.66666666666667 0.11519715621730 0.75000000000000 32.065 > 91 139 S 0.00000000000000 0.44853048955063 0.75000000000000 32.065 > 91 140 S 0.33333333333333 0.44853048955063 0.75000000000000 32.065 > 91 141 S 0.66666666666667 0.44853048955063 0.75000000000000 32.065 > 91 142 S 0.00000000000000 0.78186382288397 0.75000000000000 32.065 > 91 143 S 0.33333333333333 0.78186382288397 0.75000000000000 32.065 > 91 144 S 0.66666666666667 0.78186382288397 0.75000000000000 32.065 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8702937 0.0000000 0.0000000 0.0000000 3.1625588 0.0000000 0.0000000 0.0000000 2.8630439 -------------------------- Born effective charges -------------------------- 1 Rb 1.1466658 0.0000000 0.0000000 0.0000000 1.0349541 0.0000000 0.0000000 0.0000000 1.1087780 2 Rb 1.1466658 0.0000000 0.0000000 0.0000000 1.0349541 0.0000000 0.0000000 0.0000000 1.1087780 3 S -1.1466658 0.0000000 0.0000000 0.0000000 -1.0349541 0.0000000 0.0000000 0.0000000 -1.1087780 4 S -1.1466658 0.0000000 0.0000000 0.0000000 -1.0349541 0.0000000 0.0000000 0.0000000 -1.1087780 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 2 420 ] Grid generation matrix: [ 0 10 10 ] [ 7 0 7 ] [ 6 6 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.79, Number of G-points: 301, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/156) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 156 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 1.996 ( 0.000 0.000 0.000) 0.000 2.335 ( 0.000 0.000 0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 3.959 ( 0.000 0.000 0.000) 0.000 4.036 ( 0.000 0.000 0.000) 0.000 14.349 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/156) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 -0.000 -0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 2.231 ( -0.000 0.000 0.000) 0.000 2.307 ( 0.000 0.000 0.000) 0.000 2.808 ( 0.000 0.000 0.000) 0.000 3.180 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 3.927 ( 0.000 0.000 0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 4.365 ( 0.000 0.000 0.000) 0.000 14.314 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 3 (3/156) ======================= q-point: (-0.43 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 14.912 -4.222 -2.575) 15.711 0.997 ( 5.358 -10.230 2.768) 11.875 2.019 ( -4.339 0.154 -6.379) 7.716 2.081 ( -2.268 -8.720 -1.229) 9.094 2.288 ( 4.316 -0.853 -4.709) 6.445 2.590 ( -1.195 -3.057 -0.246) 3.292 3.628 ( -3.219 1.732 6.539) 7.492 3.779 ( -0.732 -0.738 1.374) 1.723 3.833 ( 2.447 -0.185 -0.780) 2.575 4.024 ( 3.932 -1.602 0.705) 4.304 4.268 ( -0.913 10.828 0.929) 10.906 14.350 ( -0.278 -0.085 0.016) 0.291 ======================= Grid point 4 (4/156) ======================= q-point: ( 0.57 -0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( -9.261 6.128 -1.743) 11.241 1.784 ( -1.820 6.897 1.285) 7.248 1.851 ( -2.768 1.150 -0.966) 3.149 1.966 ( 6.675 -2.336 -2.024) 7.356 2.183 ( 10.737 -0.236 6.163) 12.382 2.795 ( -8.171 3.782 0.609) 9.024 3.342 ( 3.463 -4.568 -1.733) 5.988 3.698 ( -0.784 -3.130 0.541) 3.272 3.873 ( 1.940 1.594 -1.375) 2.863 4.108 ( -2.655 -0.200 1.286) 2.957 4.347 ( -1.759 -3.382 -1.248) 4.011 14.328 ( 0.157 -0.186 -0.011) 0.244 ======================= Grid point 5 (5/156) ======================= q-point: ( 0.14 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 9.131 0.691 12.941) 15.853 1.036 ( 10.583 5.912 11.904) 16.989 1.599 ( 14.433 7.535 13.666) 21.257 2.116 ( -1.766 -2.469 4.504) 5.431 2.403 ( 0.688 0.857 1.454) 1.822 2.442 ( -0.301 -1.956 -0.252) 1.995 3.401 ( -3.707 6.619 -5.479) 9.358 3.693 ( -1.657 1.268 -3.898) 4.421 3.888 ( 4.569 0.402 0.785) 4.653 4.030 ( -0.108 0.023 0.909) 0.915 4.769 ( -5.133 -9.355 -8.183) 13.447 14.336 ( -0.402 0.092 -0.130) 0.433 ======================= Grid point 6 (6/156) ======================= q-point: ( 0.14 -0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -15.877 5.303 -5.468) 17.609 1.022 ( -11.919 6.725 -5.568) 14.774 1.797 ( -19.997 6.295 -6.016) 21.811 2.028 ( 1.021 -1.949 -1.734) 2.802 2.325 ( 2.931 -0.165 -2.438) 3.816 2.465 ( -1.415 -4.640 0.428) 4.870 3.389 ( 4.924 6.063 2.368) 8.161 3.716 ( 2.605 1.068 2.471) 3.746 3.933 ( 0.349 -1.291 -0.757) 1.537 3.988 ( -2.681 1.607 -2.007) 3.715 4.820 ( 6.470 -6.632 6.430) 11.277 14.329 ( 0.431 0.101 0.066) 0.448 ======================= Grid point 7 (7/156) ======================= q-point: (-0.29 0.29 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 10.781 -11.123 -0.000) 15.490 1.153 ( 12.657 -10.161 -0.000) 16.231 1.948 ( 16.669 -11.434 -0.000) 20.214 1.959 ( -1.109 2.936 0.000) 3.139 2.271 ( -2.918 1.301 0.000) 3.195 2.392 ( 0.418 1.929 0.000) 1.974 3.525 ( -6.685 -3.519 0.000) 7.555 3.754 ( -1.893 -0.249 0.000) 1.910 3.917 ( -2.143 0.499 0.000) 2.201 3.989 ( 4.588 -1.230 -0.000) 4.750 4.701 ( -2.657 9.887 0.000) 10.238 14.333 ( -0.368 -0.170 0.000) 0.405 ======================= Grid point 8 (8/156) ======================= q-point: (-0.29 -0.21 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -7.577 0.010 -10.909) 13.282 1.320 ( -15.327 -1.504 -8.941) 17.808 1.888 ( -1.416 -3.141 -1.079) 3.611 2.115 ( 3.864 3.963 -3.405) 6.499 2.456 ( -2.214 -0.948 -1.217) 2.699 2.532 ( -0.356 -3.883 -6.924) 7.947 3.404 ( 3.160 -4.974 5.667) 8.175 3.673 ( 1.026 -3.457 2.828) 4.582 3.908 ( -3.815 -0.089 -0.537) 3.853 4.048 ( -1.266 -0.831 -0.505) 1.597 4.400 ( 3.127 10.530 6.808) 12.923 14.338 ( 0.387 -0.268 0.090) 0.479 ======================= Grid point 9 (9/156) ======================= q-point: ( 0.28 0.39 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 2.746 3.097 7.360) 8.444 1.760 ( 3.712 1.348 4.449) 5.949 1.940 ( -4.565 -4.250 -0.099) 6.238 2.039 ( 3.073 -4.334 -2.848) 6.028 2.294 ( -7.817 -0.672 -3.004) 8.402 2.794 ( 2.881 1.666 2.676) 4.270 3.247 ( 0.438 3.149 -1.533) 3.530 3.625 ( 0.754 4.222 -0.496) 4.317 3.905 ( -2.884 -2.901 0.389) 4.109 4.113 ( 2.195 1.326 -0.730) 2.667 4.303 ( 2.675 0.261 -0.934) 2.845 14.323 ( -0.171 0.293 -0.027) 0.340 ======================= Grid point 10 (10/156) ======================= q-point: ( 0.28 -0.11 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -10.347 10.519 3.013) 15.060 0.780 ( -10.202 13.137 -1.132) 16.672 1.450 ( -4.890 21.612 15.147) 26.841 2.030 ( 1.231 -1.199 2.503) 3.036 2.293 ( -1.329 -2.069 -0.013) 2.459 2.539 ( 4.085 2.567 -0.600) 4.862 3.752 ( 5.787 2.377 -5.659) 8.436 3.790 ( -0.630 2.087 -2.081) 3.014 3.816 ( -0.640 0.000 0.030) 0.640 4.011 ( -0.931 0.363 -0.045) 1.000 4.557 ( -5.517 -14.904 1.038) 15.927 14.348 ( 0.322 0.174 -0.099) 0.379 ======================= Grid point 11 (11/156) ======================= q-point: (-0.15 0.49 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 7.543 -3.162 -3.933) 9.075 1.670 ( 10.346 -5.229 1.256) 11.660 1.922 ( -2.658 1.517 -1.447) 3.385 2.178 ( -4.187 2.179 2.137) 5.182 2.274 ( 2.513 3.380 0.815) 4.290 2.752 ( 5.010 0.325 3.031) 5.864 3.219 ( -2.113 -3.401 0.329) 4.017 3.576 ( -1.723 -2.598 -1.127) 3.315 3.908 ( 0.650 1.357 0.295) 1.533 4.104 ( 0.190 -1.315 0.627) 1.469 4.397 ( -5.848 1.066 -3.566) 6.932 14.316 ( -0.069 -0.207 -0.017) 0.219 ======================= Grid point 12 (12/156) ======================= q-point: (-0.15 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 0.000 -7.793 -7.907) 11.102 0.397 ( 0.000 -9.600 -10.127) 13.954 0.933 ( 0.000 -21.407 -23.580) 31.848 2.046 ( -0.000 -0.113 -4.118) 4.119 2.311 ( -0.000 1.162 1.015) 1.543 2.548 ( 0.000 -1.149 2.231) 2.510 3.715 ( 0.000 -12.788 14.313) 19.193 3.729 ( 0.000 -1.322 -0.472) 1.404 3.820 ( 0.000 0.101 2.204) 2.206 3.961 ( 0.000 -0.160 0.010) 0.161 4.838 ( -0.000 20.584 -11.739) 23.696 14.348 ( 0.000 -0.100 0.166) 0.194 ======================= Grid point 13 (13/156) ======================= q-point: ( 0.41 -0.41 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( -9.689 10.297 0.000) 14.138 1.582 ( -10.621 7.764 0.000) 13.156 1.882 ( 0.150 -2.054 -0.000) 2.060 2.084 ( 7.189 -3.333 -0.000) 7.924 2.135 ( 7.042 -2.453 -0.000) 7.457 2.659 ( -13.574 7.486 0.000) 15.501 3.424 ( 5.609 -0.946 -0.000) 5.688 3.729 ( 0.565 -0.409 -0.000) 0.697 3.875 ( 1.422 0.046 -0.000) 1.422 4.086 ( -3.005 0.698 0.000) 3.084 4.470 ( 2.707 -6.170 -0.000) 6.738 14.330 ( 0.198 0.069 -0.000) 0.210 ======================= Grid point 14 (14/156) ======================= q-point: ( 0.41 0.09 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 16.148 1.055 1.503) 16.252 1.035 ( 4.120 -1.538 6.897) 8.180 2.042 ( -4.088 4.856 -4.025) 7.516 2.126 ( -4.838 -2.947 4.620) 7.309 2.376 ( 5.555 0.305 2.638) 6.157 2.618 ( -0.728 2.245 2.073) 3.142 3.528 ( -1.693 1.635 -2.667) 3.557 3.757 ( -0.505 2.422 -1.017) 2.675 3.842 ( 2.698 0.164 0.097) 2.704 4.017 ( 4.765 1.318 0.228) 4.949 4.237 ( -3.631 -7.996 -2.192) 9.051 14.350 ( -0.269 0.152 -0.032) 0.311 ======================= Grid point 15 (15/156) ======================= q-point: (-0.02 -0.32 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -7.648 -0.000 -10.379) 12.893 1.111 ( -11.636 -0.000 -11.584) 16.419 1.910 ( -18.663 -0.000 -9.718) 21.042 2.098 ( 3.025 -0.000 -3.030) 4.282 2.343 ( 2.455 0.000 0.290) 2.472 2.522 ( -2.398 -0.000 -0.872) 2.552 3.261 ( 2.574 0.000 3.004) 3.956 3.637 ( 2.254 0.000 3.871) 4.479 3.981 ( -4.603 -0.000 -0.892) 4.689 3.998 ( 2.572 0.000 -2.064) 3.298 4.720 ( 7.881 0.000 10.295) 12.965 14.326 ( 0.447 0.000 0.138) 0.468 ======================= Grid point 16 (16/156) ======================= q-point: (-0.02 0.18 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 12.157 0.000 11.366) 16.643 0.686 ( 10.977 0.000 11.747) 16.078 1.251 ( 24.872 0.000 10.256) 26.903 2.053 ( 0.135 0.000 3.410) 3.413 2.364 ( -0.956 0.000 1.971) 2.190 2.523 ( 0.019 -0.000 -2.176) 2.176 3.378 ( -3.153 -0.000 -2.315) 3.911 3.752 ( -1.621 -0.000 -3.225) 3.610 3.862 ( 4.494 0.000 1.329) 4.687 4.003 ( -1.884 0.000 1.824) 2.622 5.042 ( -6.127 -0.000 -7.290) 9.523 14.338 ( -0.451 -0.000 -0.103) 0.463 ======================= Grid point 17 (17/156) ======================= q-point: ( 0.55 -0.22 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -8.635 5.868 -5.543) 11.820 1.418 ( -16.023 5.752 -4.691) 17.658 1.881 ( 3.378 -2.257 3.179) 5.159 2.123 ( 4.596 2.692 -4.571) 7.019 2.421 ( -2.287 2.548 4.302) 5.499 2.642 ( -0.182 3.051 0.850) 3.172 3.476 ( 3.990 -5.898 -2.162) 7.442 3.723 ( 0.746 -4.398 1.322) 4.653 3.898 ( -2.343 1.401 -0.045) 2.730 4.091 ( 3.382 0.215 0.788) 3.480 4.170 ( -5.877 -0.281 -0.459) 5.902 14.342 ( 0.398 -0.192 0.054) 0.445 ======================= Grid point 18 (18/156) ======================= q-point: (-0.45 0.28 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 11.255 -9.815 0.989) 14.967 1.453 ( 7.483 -11.840 -4.743) 14.788 1.889 ( -0.867 3.533 0.542) 3.678 2.098 ( 0.521 -2.891 4.179) 5.109 2.318 ( -0.199 -1.380 -5.226) 5.408 2.457 ( 4.174 -5.637 -4.369) 8.264 3.518 ( -5.982 1.461 2.804) 6.766 3.747 ( -0.833 1.173 -0.539) 1.536 3.889 ( -1.621 -0.328 1.855) 2.486 4.041 ( 3.080 -0.536 -2.392) 3.936 4.454 ( 1.173 8.764 3.768) 9.612 14.335 ( -0.343 -0.040 0.011) 0.345 ======================= Grid point 19 (19/156) ======================= q-point: ( 0.12 -0.12 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( -10.349 11.721 0.000) 15.636 0.467 ( -7.003 15.961 0.000) 17.429 0.801 ( -19.757 18.838 0.000) 27.298 2.007 ( -0.187 0.237 0.000) 0.302 2.326 ( -0.354 -1.154 -0.000) 1.207 2.516 ( 3.303 -0.478 -0.000) 3.337 3.690 ( 10.895 11.421 0.000) 15.784 3.764 ( -3.538 1.541 0.000) 3.859 3.828 ( 1.195 -0.309 -0.000) 1.234 4.014 ( 1.524 -0.463 -0.000) 1.593 4.874 ( -13.125 -19.484 -0.000) 23.493 14.346 ( 0.339 0.079 -0.000) 0.348 ======================= Grid point 20 (20/156) ======================= q-point: ( 0.12 0.38 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 3.158 3.407 7.435) 8.767 1.568 ( 7.931 3.992 8.257) 12.125 2.001 ( -6.343 -1.705 -0.170) 6.570 2.171 ( 3.168 -2.819 -2.190) 4.772 2.314 ( -2.492 -0.197 1.122) 2.740 2.700 ( 7.215 -0.442 5.018) 8.800 3.226 ( -0.467 3.375 -2.267) 4.093 3.570 ( -0.636 2.634 -1.821) 3.265 3.949 ( -3.078 -2.010 1.034) 3.818 4.086 ( 2.282 1.546 0.158) 2.761 4.386 ( -2.775 -1.446 -6.201) 6.946 14.319 ( -0.232 0.195 -0.072) 0.312 ======================= Grid point 21 (21/156) ======================= q-point: (-0.31 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 0.000 -5.169 -5.932) 7.868 0.771 ( 0.000 -6.461 -10.108) 11.997 1.758 ( 0.000 -18.455 -16.108) 24.496 2.122 ( -0.000 2.004 -5.600) 5.947 2.257 ( -0.000 1.436 1.458) 2.046 2.549 ( 0.000 -2.456 0.999) 2.651 3.653 ( 0.000 -3.926 10.251) 10.977 3.772 ( 0.000 -0.857 2.916) 3.039 3.775 ( 0.000 -1.684 -0.712) 1.828 3.962 ( 0.000 -0.109 0.136) 0.174 4.565 ( -0.000 15.951 -0.577) 15.961 14.349 ( 0.000 -0.236 0.113) 0.262 ======================= Grid point 22 (22/156) ======================= q-point: (-0.31 0.48 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 11.420 -4.532 -1.673) 12.400 1.744 ( 12.042 -3.261 1.718) 12.594 1.912 ( -0.599 1.612 -1.255) 2.130 2.078 ( -7.036 3.467 1.808) 8.049 2.126 ( 0.019 6.918 2.495) 7.354 2.759 ( 7.789 -4.802 0.881) 9.193 3.289 ( -4.129 -2.811 -0.502) 5.020 3.660 ( -2.129 -3.157 -0.612) 3.856 3.876 ( 0.688 1.377 -0.371) 1.583 4.115 ( 0.401 -1.225 1.025) 1.647 4.425 ( -6.788 2.244 -2.489) 7.570 14.322 ( -0.086 -0.285 -0.025) 0.299 ======================= Grid point 23 (23/156) ======================= q-point: ( 0.26 0.07 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 4.682 6.674 8.137) 11.519 0.821 ( 16.698 4.068 6.763) 18.469 1.750 ( 0.002 16.767 13.677) 21.638 2.096 ( -2.060 -2.645 4.362) 5.502 2.301 ( 3.534 -1.462 1.256) 4.025 2.528 ( -1.952 2.803 -0.207) 3.423 3.607 ( -3.771 3.955 -8.253) 9.898 3.750 ( -1.001 1.532 -2.462) 3.067 3.822 ( 3.198 0.889 0.403) 3.344 4.005 ( 2.826 0.407 -0.479) 2.895 4.550 ( -1.091 -15.216 -2.047) 15.392 14.346 ( -0.267 0.226 -0.091) 0.361 ======================= Grid point 24 (24/156) ======================= q-point: ( 0.26 -0.43 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( -10.738 7.700 -4.072) 13.827 1.446 ( -15.632 6.319 -1.352) 16.915 1.938 ( 1.528 -3.191 -0.110) 3.540 2.121 ( -2.061 -2.048 0.381) 2.930 2.222 ( 6.503 -1.227 -2.947) 7.245 2.547 ( -11.577 4.020 -2.549) 12.517 3.384 ( 5.157 2.989 1.593) 6.170 3.703 ( 2.071 2.155 1.118) 3.191 3.880 ( 0.926 -1.395 0.179) 1.684 4.083 ( -2.579 1.258 -1.416) 3.200 4.559 ( 5.973 -5.586 4.241) 9.212 14.326 ( 0.261 0.233 0.041) 0.352 ======================= Grid point 25 (25/156) ======================= q-point: (-0.17 0.17 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 11.596 -10.631 -0.000) 15.732 0.672 ( 13.079 -10.496 -0.000) 16.770 1.269 ( 24.436 -10.911 -0.000) 26.762 2.011 ( 0.147 0.808 0.000) 0.821 2.327 ( -0.533 0.988 0.000) 1.122 2.475 ( -1.009 3.996 0.000) 4.122 3.530 ( -6.308 -8.791 -0.000) 10.820 3.794 ( -2.206 -0.080 0.000) 2.208 3.857 ( 5.245 -1.411 -0.000) 5.431 3.974 ( -2.283 0.507 0.000) 2.339 4.972 ( -1.050 12.250 0.000) 12.295 14.339 ( -0.422 -0.028 0.000) 0.423 ======================= Grid point 26 (26/156) ======================= q-point: (-0.17 -0.33 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( -7.396 0.561 -12.167) 14.250 1.437 ( -5.726 -5.059 -11.963) 14.195 2.036 ( -10.094 2.031 -2.477) 10.590 2.118 ( 4.563 3.247 -1.912) 5.918 2.360 ( 2.301 -3.355 0.137) 4.070 2.570 ( -4.710 0.090 -6.075) 7.687 3.247 ( 1.633 -4.232 4.384) 6.308 3.588 ( 1.090 -2.384 3.281) 4.199 3.981 ( -1.928 1.140 -1.028) 2.465 4.044 ( -0.281 -0.981 -0.844) 1.324 4.469 ( 5.461 4.196 9.507) 11.739 14.325 ( 0.380 -0.176 0.126) 0.437 ======================= Grid point 27 (27/156) ======================= q-point: (-0.60 0.27 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 11.306 -4.253 4.293) 12.819 1.703 ( 10.488 -3.796 2.277) 11.384 1.827 ( -1.914 -1.132 -2.355) 3.239 2.024 ( -4.827 -0.833 3.680) 6.127 2.427 ( -3.050 -0.460 -2.976) 4.286 2.680 ( 4.565 -3.965 -2.068) 6.391 3.387 ( -4.525 5.037 1.440) 6.923 3.711 ( -0.379 4.042 -1.142) 4.217 3.893 ( -2.390 -3.154 1.067) 4.099 4.081 ( 2.244 0.536 -1.384) 2.690 4.272 ( 3.789 2.444 0.797) 4.579 14.334 ( -0.353 0.179 -0.031) 0.397 ======================= Grid point 28 (28/156) ======================= q-point: ( 0.40 -0.23 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( -9.213 11.443 -2.283) 14.867 1.262 ( -11.417 11.341 1.294) 16.144 1.897 ( -0.702 1.149 0.467) 1.425 2.018 ( -3.815 10.679 4.221) 12.100 2.279 ( -1.121 -1.099 1.327) 2.055 2.510 ( 4.734 3.324 2.641) 6.359 3.639 ( 5.819 -2.014 -4.072) 7.382 3.768 ( 1.270 -1.755 0.694) 2.275 3.886 ( -2.542 0.807 -1.409) 3.017 4.017 ( 1.080 1.157 2.585) 3.031 4.389 ( -5.127 -11.209 -3.747) 12.883 14.343 ( 0.404 0.026 -0.002) 0.405 ======================= Grid point 29 (29/156) ======================= q-point: (-0.03 0.37 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 9.339 0.000 2.301) 9.618 1.361 ( 12.873 0.000 7.596) 14.947 2.022 ( -4.381 -0.000 -0.009) 4.381 2.195 ( 8.495 0.000 3.376) 9.141 2.286 ( -3.016 -0.000 1.590) 3.410 2.618 ( 7.547 0.000 3.813) 8.455 3.213 ( -2.153 -0.000 -1.294) 2.512 3.591 ( -2.316 -0.000 -2.808) 3.640 3.944 ( -2.381 -0.000 1.500) 2.814 4.057 ( 2.805 0.000 0.745) 2.902 4.559 ( -8.017 -0.000 -8.430) 11.633 14.318 ( -0.311 -0.000 -0.082) 0.322 ======================= Grid point 30 (30/156) ======================= q-point: (-0.03 -0.13 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( -7.211 -0.000 -15.942) 17.497 0.482 ( -11.777 -0.000 -12.228) 16.977 0.786 ( -17.966 -0.000 -21.050) 27.675 2.047 ( -0.306 -0.000 -4.405) 4.416 2.361 ( -1.506 -0.000 -0.713) 1.666 2.529 ( 0.736 0.000 2.400) 2.511 3.430 ( 1.974 0.000 2.605) 3.269 3.743 ( -2.320 -0.000 0.646) 2.408 3.816 ( 0.067 0.000 1.319) 1.320 4.012 ( -1.647 -0.000 0.601) 1.753 5.145 ( 4.287 0.000 5.405) 6.899 14.345 ( 0.271 0.000 0.114) 0.294 ======================= Grid point 31 (31/156) ======================= q-point: (-0.46 0.46 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 10.163 -5.308 -0.000) 11.465 1.762 ( 4.696 -1.321 -0.000) 4.878 1.917 ( 5.070 -0.945 -0.000) 5.157 1.939 ( -6.029 6.834 0.000) 9.113 1.980 ( -7.407 3.621 0.000) 8.245 2.852 ( 4.024 -3.108 -0.000) 5.085 3.337 ( -2.205 -0.905 0.000) 2.383 3.713 ( -0.967 -1.400 -0.000) 1.702 3.864 ( 0.345 0.580 0.000) 0.674 4.122 ( 0.329 -0.551 -0.000) 0.641 4.406 ( -3.016 1.299 0.000) 3.284 14.327 ( -0.037 -0.136 -0.000) 0.141 ======================= Grid point 32 (32/156) ======================= q-point: (-0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -0.000 -0.511 -2.435) 2.488 1.002 ( -0.000 1.179 -6.553) 6.658 2.087 ( 0.000 -3.715 2.819) 4.663 2.213 ( 0.000 0.194 0.826) 0.848 2.280 ( -0.000 0.355 -7.234) 7.243 2.627 ( 0.000 -2.153 -1.802) 2.808 3.545 ( 0.000 -1.476 2.954) 3.302 3.764 ( 0.000 -2.066 1.107) 2.344 3.811 ( 0.000 -0.697 -0.116) 0.706 3.962 ( -0.000 0.048 -0.125) 0.134 4.280 ( -0.000 7.330 1.660) 7.516 14.352 ( 0.000 -0.158 0.033) 0.162 ======================= Grid point 33 (33/156) ======================= q-point: ( 0.10 -0.44 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( -8.914 4.774 -2.589) 10.438 1.413 ( -13.214 4.490 -7.245) 15.725 2.001 ( 3.994 -2.008 -0.151) 4.473 2.178 ( -6.758 -1.783 -1.779) 7.212 2.283 ( 4.317 -0.193 -1.832) 4.693 2.598 ( -8.458 -0.925 -4.690) 9.716 3.265 ( 2.658 4.121 1.830) 5.234 3.614 ( 2.038 2.156 2.533) 3.902 3.926 ( 1.970 -1.596 -1.197) 2.804 4.076 ( -2.462 1.510 -0.869) 3.016 4.528 ( 6.807 -2.780 7.754) 10.686 14.320 ( 0.288 0.181 0.075) 0.348 ======================= Grid point 34 (34/156) ======================= q-point: ( 0.10 0.06 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 7.568 7.289 9.771) 14.348 0.581 ( 15.310 6.934 6.830) 18.142 1.019 ( 10.208 18.427 18.945) 28.331 2.045 ( -0.120 -0.335 3.783) 3.799 2.337 ( 1.814 -1.967 0.501) 2.723 2.507 ( -2.946 0.012 -0.979) 3.104 3.609 ( -6.504 10.765 -6.674) 14.238 3.758 ( 2.134 1.230 -0.796) 2.589 3.817 ( 0.208 0.009 -0.997) 1.018 4.010 ( 1.370 -0.125 -0.395) 1.431 4.899 ( 3.249 -17.425 0.704) 17.740 14.345 ( -0.287 0.057 -0.108) 0.312 ======================= Grid point 35 (35/156) ======================= q-point: (-0.33 -0.34 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( -7.727 2.665 -10.661) 13.434 1.693 ( -5.117 -2.025 -6.537) 8.545 1.934 ( -5.569 6.082 2.601) 8.647 2.065 ( 5.944 3.055 -1.578) 6.867 2.417 ( 3.612 -1.849 2.058) 4.550 2.715 ( -3.512 -0.236 -3.952) 5.293 3.268 ( 2.273 -5.760 2.041) 6.520 3.616 ( -0.110 -4.601 1.671) 4.897 3.962 ( 0.998 2.748 -0.679) 3.002 4.066 ( -1.131 -0.627 0.582) 1.419 4.260 ( -1.466 1.111 3.824) 4.244 14.328 ( 0.339 -0.302 0.074) 0.460 ======================= Grid point 36 (36/156) ======================= q-point: (-0.33 0.16 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 10.462 -11.616 -0.729) 15.649 1.031 ( 10.694 -10.823 -6.099) 16.392 1.643 ( 14.395 -15.511 -7.309) 22.389 2.001 ( -1.454 2.349 -1.933) 3.372 2.316 ( 0.740 2.310 -1.456) 2.829 2.454 ( -3.899 -1.757 -1.306) 4.472 3.623 ( -6.459 -3.685 4.234) 8.557 3.775 ( -1.386 -0.538 1.733) 2.283 3.879 ( 3.492 -0.184 0.058) 3.497 4.001 ( -0.972 -0.380 -2.433) 2.647 4.647 ( 2.522 13.052 4.479) 14.027 14.340 ( -0.409 -0.166 0.045) 0.444 ======================= Grid point 37 (37/156) ======================= q-point: ( 0.24 -0.24 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -9.959 12.829 0.000) 16.241 0.941 ( -8.268 14.343 0.000) 16.555 1.566 ( -18.938 16.622 0.000) 25.198 1.982 ( 1.167 -2.054 -0.000) 2.362 2.303 ( 0.316 -1.189 -0.000) 1.231 2.440 ( 4.220 0.513 -0.000) 4.251 3.668 ( 7.501 3.786 -0.000) 8.403 3.789 ( 1.484 -0.784 -0.000) 1.678 3.890 ( -5.003 1.530 0.000) 5.232 3.965 ( 2.465 -0.151 -0.000) 2.470 4.693 ( -3.855 -13.463 -0.000) 14.004 14.341 ( 0.425 0.150 -0.000) 0.450 ======================= Grid point 38 (38/156) ======================= q-point: ( 0.24 0.26 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 10.649 2.152 8.231) 13.630 1.541 ( 6.554 4.883 8.849) 12.046 1.969 ( 4.413 -4.280 -0.708) 6.188 2.042 ( -2.261 -3.632 0.931) 4.378 2.432 ( -3.704 2.607 0.398) 4.546 2.593 ( 5.008 2.701 7.737) 9.604 3.338 ( -3.078 3.901 -4.578) 6.757 3.654 ( -0.792 3.742 -2.256) 4.440 3.942 ( -1.178 -2.683 1.368) 3.234 4.071 ( 2.105 1.403 0.082) 2.531 4.366 ( -0.766 -5.005 -6.901) 8.559 14.330 ( -0.367 0.261 -0.080) 0.458 ======================= Grid point 39 (39/156) ======================= q-point: (-0.19 -0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( -11.746 -2.542 -10.467) 15.937 0.767 ( -9.446 -0.756 -15.778) 18.405 1.423 ( -3.598 -13.168 -20.877) 24.944 2.144 ( 1.071 1.775 -6.092) 6.435 2.335 ( -4.251 1.425 0.515) 4.513 2.483 ( 2.189 -1.084 1.115) 2.685 3.470 ( 3.002 -8.186 7.349) 11.403 3.721 ( 1.218 -1.089 3.094) 3.499 3.803 ( -3.513 -0.742 0.251) 3.600 4.001 ( -2.725 -0.042 0.489) 2.769 4.864 ( 4.042 13.480 4.210) 14.690 14.343 ( 0.253 -0.077 0.145) 0.301 ======================= Grid point 40 (40/156) ======================= q-point: (-0.19 0.35 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 14.007 -3.505 3.379) 14.829 1.330 ( 17.212 -4.670 0.313) 17.837 1.997 ( -2.012 2.145 0.227) 2.950 2.115 ( 10.640 -1.789 3.760) 11.425 2.246 ( -4.813 0.915 1.850) 5.237 2.538 ( 6.408 2.429 1.459) 7.007 3.295 ( -4.344 -4.779 -1.162) 6.561 3.659 ( -2.960 -1.689 -1.863) 3.884 3.906 ( -1.170 0.975 0.759) 1.701 4.055 ( 2.820 -1.218 1.038) 3.242 4.660 ( -9.065 3.784 -5.299) 11.162 14.321 ( -0.324 -0.172 -0.048) 0.370 ======================= Grid point 41 (41/156) ======================= q-point: ( 0.38 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -0.000 4.889 1.468) 5.105 0.957 ( -0.000 10.523 -2.100) 10.731 2.072 ( 0.000 -2.415 6.136) 6.595 2.117 ( -0.000 14.659 7.700) 16.558 2.224 ( 0.000 -1.590 -0.325) 1.622 2.603 ( -0.000 2.605 -0.616) 2.676 3.666 ( -0.000 -2.283 -7.760) 8.089 3.792 ( -0.000 0.483 -2.431) 2.479 3.803 ( -0.000 0.836 0.696) 1.088 3.966 ( -0.000 0.230 -0.483) 0.535 4.286 ( 0.000 -9.556 1.226) 9.634 14.353 ( -0.000 0.085 -0.027) 0.089 ======================= Grid point 42 (42/156) ======================= q-point: ( 0.38 -0.55 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( -6.365 5.082 0.447) 8.158 1.791 ( -5.177 1.290 -1.848) 5.646 1.898 ( 0.386 0.455 0.853) 1.041 1.976 ( -0.173 -6.520 -2.247) 6.898 2.010 ( 5.762 -2.454 -3.059) 6.970 2.851 ( -3.644 2.907 0.150) 4.664 3.325 ( 2.110 0.683 1.138) 2.492 3.716 ( 0.909 1.794 -0.209) 2.022 3.849 ( -0.379 -0.986 1.271) 1.653 4.134 ( -0.226 0.548 -1.124) 1.271 4.388 ( 2.583 -1.045 1.707) 3.268 14.327 ( 0.032 0.134 0.032) 0.141 ======================= Grid point 43 (43/156) ======================= q-point: (-0.05 0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( 12.632 0.000 -0.000) 12.632 0.250 ( 13.435 0.000 -0.000) 13.435 0.589 ( 28.810 0.000 -0.000) 28.810 2.003 ( 0.657 0.000 -0.000) 0.657 2.339 ( 0.282 0.000 -0.000) 0.282 2.558 ( -0.477 -0.000 0.000) 0.477 3.456 ( -2.071 -0.000 0.000) 2.071 3.748 ( 3.595 0.000 -0.000) 3.595 3.831 ( -1.336 -0.000 0.000) 1.336 4.020 ( -1.513 -0.000 0.000) 1.513 5.216 ( -3.157 -0.000 0.000) 3.157 14.347 ( -0.274 -0.000 0.000) 0.274 ======================= Grid point 44 (44/156) ======================= q-point: (-0.05 -0.45 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( -1.044 -0.000 -9.147) 9.206 1.518 ( -8.307 -0.000 -8.320) 11.757 2.018 ( 7.153 0.000 0.474) 7.169 2.201 ( -3.106 -0.000 2.118) 3.759 2.318 ( 0.318 -0.000 -1.452) 1.486 2.710 ( -7.944 -0.000 -4.749) 9.255 3.183 ( 0.314 0.000 1.802) 1.829 3.541 ( 0.752 0.000 2.061) 2.194 3.972 ( 3.592 0.000 -1.280) 3.813 4.067 ( -2.646 -0.000 -0.170) 2.651 4.403 ( 3.748 0.000 6.964) 7.909 14.317 ( 0.243 0.000 0.081) 0.256 ======================= Grid point 45 (45/156) ======================= q-point: (-0.48 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 8.791 -7.484 -0.335) 11.550 1.288 ( 16.747 -6.286 -1.673) 17.966 1.935 ( -3.527 1.329 -2.963) 4.794 2.039 ( -1.612 -4.831 1.646) 5.352 2.370 ( 3.845 -1.615 -6.998) 8.147 2.560 ( -1.728 -4.235 -2.306) 5.122 3.550 ( -4.427 1.110 4.691) 6.545 3.764 ( -0.776 -0.767 0.835) 1.374 3.880 ( 1.422 0.333 -0.656) 1.601 4.058 ( -0.105 -1.482 -1.559) 2.153 4.297 ( 3.629 9.789 5.220) 11.672 14.343 ( -0.403 -0.081 0.007) 0.411 ======================= Grid point 46 (46/156) ======================= q-point: ( 0.52 -0.35 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -8.869 9.451 -4.821) 13.828 1.689 ( -7.863 10.469 3.223) 13.484 1.825 ( 0.219 -2.421 -1.602) 2.911 2.113 ( 6.555 -0.364 -5.368) 8.481 2.347 ( 4.322 1.010 5.177) 6.819 2.608 ( -7.400 7.547 4.109) 11.340 3.434 ( 5.195 -6.485 -2.698) 8.736 3.688 ( -0.170 -4.186 1.140) 4.342 3.921 ( 2.305 2.450 -1.816) 3.823 4.044 ( -2.870 -0.169 2.175) 3.605 4.299 ( -3.407 -5.779 -1.508) 6.875 14.333 ( 0.321 -0.216 0.021) 0.387 ======================= Grid point 47 (47/156) ======================= q-point: ( 0.09 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 12.046 2.475 8.069) 14.709 1.203 ( 7.786 6.631 11.612) 15.473 1.935 ( 16.368 2.201 7.225) 18.027 2.071 ( -2.699 -2.436 2.575) 4.456 2.361 ( -3.190 1.624 0.577) 3.626 2.481 ( 3.147 -2.896 2.784) 5.103 3.327 ( -3.462 5.204 -3.801) 7.315 3.656 ( -1.998 1.663 -3.516) 4.373 3.956 ( 0.586 -1.680 1.422) 2.278 4.023 ( 1.305 1.643 1.438) 2.543 4.658 ( -5.998 -5.535 -9.605) 12.604 14.327 ( -0.413 0.135 -0.112) 0.449 ======================= Grid point 48 (48/156) ======================= q-point: ( 0.09 -0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( -13.022 5.905 -6.700) 15.790 0.816 ( -9.382 9.348 -10.448) 16.870 1.363 ( -21.621 10.258 -9.336) 25.688 2.041 ( 0.362 -1.245 -2.930) 3.204 2.358 ( 0.165 -0.983 -2.612) 2.796 2.463 ( 1.107 -3.123 1.156) 3.509 3.492 ( 5.339 8.042 3.669) 10.326 3.760 ( 1.603 0.678 2.926) 3.405 3.870 ( -4.404 0.591 -0.979) 4.550 4.000 ( 1.696 -0.201 -1.994) 2.626 4.910 ( 2.202 -11.104 5.849) 12.742 14.338 ( 0.415 0.043 0.076) 0.424 ======================= Grid point 49 (49/156) ======================= q-point: (-0.34 0.34 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 13.501 -7.391 -0.000) 15.392 1.435 ( 14.857 -6.063 -0.000) 16.046 1.937 ( -1.027 2.995 0.000) 3.166 2.129 ( 1.298 -0.027 -0.000) 1.299 2.186 ( -5.455 2.263 0.000) 5.906 2.523 ( 11.838 -3.947 -0.000) 12.479 3.400 ( -5.727 -3.149 0.000) 6.535 3.713 ( -2.213 -1.554 0.000) 2.704 3.884 ( -0.972 0.745 0.000) 1.225 4.067 ( 2.946 -1.077 -0.000) 3.137 4.602 ( -6.694 6.196 0.000) 9.121 14.326 ( -0.263 -0.230 -0.000) 0.349 ======================= Grid point 50 (50/156) ======================= q-point: (-0.34 -0.16 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -14.930 -1.105 -6.445) 16.299 1.077 ( -4.572 2.014 -15.369) 16.161 1.908 ( 2.523 -7.591 -2.373) 8.344 2.184 ( 2.872 2.714 -3.139) 5.046 2.366 ( -5.356 -0.594 -5.555) 7.739 2.553 ( 1.281 -3.331 -3.585) 5.058 3.457 ( 1.964 -5.145 6.637) 8.624 3.694 ( 1.061 -3.008 3.177) 4.502 3.828 ( -3.559 -1.148 -0.138) 3.742 3.999 ( -2.968 -0.412 -0.050) 2.997 4.480 ( 3.874 13.583 4.940) 14.963 14.344 ( 0.252 -0.285 0.094) 0.392 ======================= Grid point 51 (51/156) ======================= q-point: ( 0.23 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( -5.430 6.719 0.951) 8.691 1.773 ( -8.515 3.860 -1.210) 9.427 1.887 ( 1.983 -1.487 1.217) 2.761 2.121 ( 5.661 -2.950 -2.173) 6.743 2.171 ( -2.806 -6.300 -1.710) 7.105 2.779 ( -4.774 2.973 -1.041) 5.719 3.281 ( 2.608 2.079 0.273) 3.347 3.645 ( 1.238 3.761 0.733) 4.027 3.871 ( -0.420 -2.093 0.178) 2.142 4.134 ( -0.154 1.420 -0.809) 1.641 4.371 ( 4.030 -1.245 2.602) 4.956 14.322 ( 0.049 0.276 0.025) 0.281 ======================= Grid point 52 (52/156) ======================= q-point: ( 0.23 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( -0.000 9.037 3.519) 9.698 0.702 ( -0.000 17.096 -3.060) 17.368 1.408 ( -0.000 23.177 17.882) 29.274 2.044 ( 0.000 -0.490 2.796) 2.839 2.277 ( 0.000 -2.092 -0.660) 2.194 2.588 ( -0.000 2.417 -2.356) 3.375 3.762 ( -0.000 1.627 0.543) 1.715 3.803 ( 0.000 -1.170 -2.178) 2.472 3.876 ( -0.000 3.519 -10.504) 11.077 3.966 ( -0.000 0.395 -0.212) 0.448 4.487 ( 0.000 -14.191 7.255) 15.938 14.352 ( -0.000 0.168 -0.150) 0.225 ======================= Grid point 53 (53/156) ======================= q-point: (-0.20 -0.46 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 2.411 -0.648 -10.763) 11.049 1.718 ( -3.445 -2.766 -6.933) 8.221 1.994 ( 8.110 1.005 0.496) 8.187 2.112 ( -2.424 2.613 3.453) 4.962 2.315 ( 1.527 1.257 1.261) 2.345 2.771 ( -2.633 -0.262 -2.123) 3.393 3.181 ( -1.478 -2.969 2.209) 3.984 3.547 ( -1.085 -2.898 0.579) 3.149 3.960 ( 4.130 2.205 -0.014) 4.682 4.083 ( -2.125 -1.416 0.449) 2.593 4.306 ( -2.897 0.342 1.920) 3.492 14.318 ( 0.168 -0.211 0.049) 0.274 ======================= Grid point 55 (54/156) ======================= q-point: ( 0.36 -0.36 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( -8.560 12.611 0.000) 15.242 1.383 ( -8.680 11.436 0.000) 14.357 1.896 ( 1.148 -2.878 -0.000) 3.099 2.160 ( -4.441 7.387 0.000) 8.619 2.245 ( 3.620 -1.212 -0.000) 3.817 2.411 ( -5.198 4.397 0.000) 6.808 3.548 ( 6.616 -1.372 -0.000) 6.757 3.739 ( 0.552 -1.919 -0.000) 1.997 3.917 ( 2.710 0.734 -0.000) 2.807 4.009 ( -4.458 0.599 0.000) 4.498 4.493 ( -0.812 -9.647 -0.000) 9.681 14.335 ( 0.333 0.025 -0.000) 0.334 ======================= Grid point 56 (55/156) ======================= q-point: ( 0.36 0.14 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 8.450 0.511 4.028) 9.375 1.337 ( 18.340 0.252 3.423) 18.658 1.950 ( -4.471 2.599 -3.020) 5.989 2.038 ( -3.823 -3.043 3.549) 6.039 2.463 ( 2.499 0.030 0.945) 2.672 2.612 ( 0.576 2.589 3.210) 4.164 3.477 ( -3.410 1.812 -2.311) 4.500 3.745 ( -0.673 2.835 -1.041) 3.095 3.895 ( 1.555 -1.103 0.503) 1.972 4.081 ( -0.226 2.355 1.047) 2.587 4.207 ( 2.909 -6.952 -3.732) 8.410 14.342 ( -0.405 0.139 -0.031) 0.429 ======================= Grid point 57 (56/156) ======================= q-point: (-0.07 -0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( -8.608 -0.000 -15.009) 17.302 0.940 ( -8.511 -0.000 -13.696) 16.125 1.517 ( -18.152 -0.000 -16.002) 24.199 2.143 ( 1.549 -0.000 -5.615) 5.825 2.383 ( 1.062 0.000 0.631) 1.236 2.484 ( -1.666 -0.000 1.173) 2.038 3.314 ( 2.542 0.000 4.178) 4.891 3.679 ( 1.811 0.000 4.259) 4.628 3.882 ( -4.928 -0.000 -0.729) 4.982 4.030 ( 0.203 -0.000 -0.800) 0.825 4.876 ( 7.694 0.000 9.267) 12.045 14.335 ( 0.430 0.000 0.176) 0.465 ======================= Grid point 58 (57/156) ======================= q-point: (-0.07 0.23 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 15.148 0.000 7.689) 16.988 0.949 ( 14.996 0.000 4.207) 15.575 1.727 ( 21.684 0.000 7.921) 23.085 2.048 ( -0.736 0.000 1.908) 2.045 2.327 ( -2.727 -0.000 1.477) 3.101 2.530 ( 0.967 -0.000 -1.108) 1.471 3.308 ( -3.684 -0.000 -1.727) 4.069 3.704 ( -2.906 -0.000 -2.759) 4.007 3.957 ( -2.391 -0.000 1.970) 3.098 3.960 ( 4.774 0.000 1.088) 4.896 4.894 ( -8.542 -0.000 -6.999) 11.043 14.328 ( -0.482 -0.000 -0.083) 0.489 ======================= Grid point 59 (58/156) ======================= q-point: ( 0.50 -0.17 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( -15.078 3.540 -2.379) 15.669 1.211 ( -3.905 9.640 -10.193) 14.563 1.957 ( 3.832 -3.500 4.136) 6.637 2.190 ( 1.500 1.029 -1.855) 2.598 2.374 ( -1.759 5.894 2.992) 6.840 2.646 ( 0.343 1.964 -1.107) 2.280 3.542 ( 2.500 -6.449 -3.553) 7.776 3.738 ( 0.696 -4.625 0.959) 4.774 3.838 ( -2.771 0.004 0.437) 2.806 4.035 ( -5.635 -1.697 -1.501) 6.073 4.188 ( 3.996 4.862 2.746) 6.867 14.349 ( 0.270 -0.208 0.058) 0.346 ======================= Grid point 60 (59/156) ======================= q-point: (-0.50 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 11.155 -8.089 -2.898) 14.081 1.601 ( 8.874 -8.814 -1.842) 12.642 1.876 ( -0.162 2.482 0.571) 2.552 2.045 ( -4.352 4.401 2.223) 6.576 2.197 ( -8.990 1.052 -4.367) 10.050 2.676 ( 12.238 -6.975 -1.721) 14.190 3.405 ( -5.144 1.094 1.879) 5.585 3.732 ( -0.718 -0.158 -0.262) 0.781 3.857 ( -1.156 0.386 1.444) 1.890 4.103 ( 2.604 -0.634 -1.537) 3.089 4.441 ( -2.141 5.393 2.770) 6.430 14.330 ( -0.206 -0.076 0.030) 0.221 ======================= Grid point 61 (60/156) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.246 ( -0.000 11.621 0.000) 11.621 0.397 ( -0.000 18.983 0.000) 18.983 0.598 ( -0.000 28.498 0.000) 28.498 2.005 ( -0.000 0.706 0.000) 0.706 2.321 ( 0.000 -1.269 -0.000) 1.269 2.577 ( -0.000 1.291 0.000) 1.291 3.724 ( -0.000 1.293 0.000) 1.293 3.840 ( 0.000 -0.441 -0.000) 0.441 3.961 ( -0.000 0.231 0.000) 0.231 4.030 ( 0.000 -0.441 -0.000) 0.441 4.518 ( 0.000 -4.885 -0.000) 4.885 14.351 ( -0.000 0.123 0.000) 0.123 ======================= Grid point 62 (61/156) ======================= q-point: ( 0.07 -0.57 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 0.000 4.829 0.000) 4.829 1.686 ( 0.000 4.958 -0.000) 4.958 1.905 ( 0.000 -1.433 0.000) 1.433 2.203 ( -0.000 -2.418 0.000) 2.418 2.278 ( 0.000 -2.819 0.000) 2.819 2.786 ( 0.000 -1.218 0.000) 1.218 3.223 ( 0.000 3.201 0.000) 3.201 3.564 ( 0.000 2.735 0.000) 2.735 3.911 ( 0.000 -1.508 0.000) 1.508 4.110 ( 0.000 1.380 0.000) 1.380 4.358 ( 0.000 -0.647 0.000) 0.647 14.316 ( 0.000 0.204 0.000) 0.204 ======================= Grid point 65 (62/156) ======================= q-point: (-0.36 0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 2.216 1.174 -6.462) 6.931 1.833 ( -2.706 0.009 -4.491) 5.243 1.937 ( 5.115 4.292 0.191) 6.680 1.992 ( -2.144 3.768 1.491) 4.585 2.195 ( 7.552 1.771 7.128) 10.534 2.821 ( -1.798 -0.979 -0.453) 2.096 3.237 ( -0.432 -4.963 -0.302) 4.991 3.620 ( -1.806 -4.047 0.139) 4.433 3.912 ( 2.917 2.042 -0.379) 3.581 4.095 ( -2.377 -1.038 0.987) 2.775 4.304 ( -5.051 -0.847 -0.603) 5.157 14.323 ( 0.125 -0.315 0.009) 0.339 ======================= Grid point 66 (63/156) ======================= q-point: ( 0.21 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 9.611 5.861 7.152) 13.337 1.161 ( 14.244 6.012 7.426) 17.152 1.802 ( 6.143 10.707 7.534) 14.461 2.051 ( -2.314 -3.398 3.008) 5.094 2.370 ( 3.048 -1.547 4.490) 5.643 2.480 ( -2.731 3.369 1.101) 4.475 3.521 ( -4.630 3.929 -5.967) 8.514 3.728 ( -1.199 1.997 -2.793) 3.637 3.891 ( 3.127 -0.228 1.006) 3.292 4.036 ( 0.377 0.638 1.083) 1.313 4.534 ( -0.537 -12.136 -6.728) 13.887 14.339 ( -0.391 0.210 -0.068) 0.449 ======================= Grid point 67 (64/156) ======================= q-point: ( 0.21 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -14.283 8.620 -2.318) 16.843 1.211 ( -8.540 10.873 -5.902) 15.033 1.948 ( -8.489 2.922 -0.434) 8.989 1.984 ( -4.205 2.184 -1.964) 5.129 2.315 ( 1.823 -0.829 -4.137) 4.596 2.402 ( -0.696 -0.365 -1.143) 1.387 3.497 ( 6.008 3.441 2.769) 7.456 3.742 ( 1.833 1.167 1.426) 2.598 3.904 ( 0.949 -1.346 0.338) 1.681 4.021 ( -3.042 1.379 -2.298) 4.055 4.647 ( 2.425 -9.272 5.281) 10.943 14.332 ( 0.370 0.182 0.039) 0.415 ======================= Grid point 68 (65/156) ======================= q-point: (-0.22 0.22 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 14.772 -6.619 -0.000) 16.187 0.979 ( 17.002 -6.121 -0.000) 18.070 1.734 ( 20.880 -8.127 -0.000) 22.406 2.010 ( -0.350 1.783 0.000) 1.817 2.297 ( -2.526 1.033 0.000) 2.729 2.472 ( 0.846 5.065 0.000) 5.135 3.413 ( -5.528 -6.458 -0.000) 8.501 3.742 ( -2.910 -0.701 0.000) 2.994 3.929 ( -2.014 0.532 0.000) 2.083 3.962 ( 4.873 -1.220 -0.000) 5.023 4.886 ( -6.826 7.147 0.000) 9.883 14.330 ( -0.436 -0.088 0.000) 0.445 ======================= Grid point 69 (66/156) ======================= q-point: (-0.22 -0.28 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -7.238 1.759 -14.448) 16.254 1.271 ( -11.574 -3.120 -12.156) 17.072 1.830 ( -7.444 -2.059 -8.664) 11.607 2.198 ( 3.292 3.955 -3.385) 6.160 2.403 ( 0.886 -3.807 0.429) 3.933 2.494 ( -2.812 0.029 -5.806) 6.452 3.287 ( 2.230 -5.426 6.018) 8.404 3.613 ( 1.389 -2.095 4.212) 4.905 3.898 ( -4.980 -0.591 -0.270) 5.023 4.039 ( -1.326 -0.173 -0.303) 1.371 4.603 ( 7.510 7.849 8.870) 14.024 14.333 ( 0.387 -0.158 0.157) 0.446 ======================= Grid point 70 (67/156) ======================= q-point: (-0.65 0.32 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 12.127 0.038 1.478) 12.216 1.786 ( -0.345 0.639 1.411) 1.587 1.837 ( 1.364 -4.849 0.119) 5.039 1.958 ( -0.552 -1.552 -0.794) 1.829 2.282 ( -10.773 -0.530 -3.575) 11.363 2.804 ( 5.844 -1.612 0.115) 6.063 3.312 ( -2.471 3.070 0.894) 4.041 3.710 ( 0.223 3.469 -0.594) 3.527 3.846 ( -1.793 -2.471 1.165) 3.268 4.133 ( 2.235 0.509 -1.061) 2.526 4.323 ( 1.593 1.743 0.865) 2.515 14.328 ( -0.191 0.160 0.004) 0.249 ======================= Grid point 71 (68/156) ======================= q-point: ( 0.35 -0.18 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -14.310 8.128 0.763) 16.475 1.094 ( -4.102 15.374 -6.048) 17.022 1.870 ( -1.011 15.373 8.582) 17.636 2.008 ( 1.367 1.671 3.870) 4.432 2.251 ( -1.753 -2.006 0.046) 2.664 2.602 ( 3.926 3.359 -0.947) 5.253 3.733 ( 2.698 -3.275 -3.313) 5.384 3.812 ( 1.937 -1.164 -0.196) 2.268 3.826 ( -0.497 0.879 -2.113) 2.342 4.035 ( -0.892 2.108 -0.178) 2.296 4.274 ( -5.056 -11.920 0.161) 12.949 14.350 ( 0.302 0.003 -0.022) 0.302 ======================= Grid point 72 (69/156) ======================= q-point: (-0.08 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 8.812 0.000 -6.166) 10.755 1.604 ( 10.042 0.000 1.951) 10.229 1.939 ( -2.697 -0.000 -1.526) 3.099 2.202 ( -3.546 -0.000 2.326) 4.241 2.309 ( 2.674 0.000 0.447) 2.711 2.764 ( 4.784 0.000 3.839) 6.134 3.174 ( -1.709 -0.000 0.543) 1.794 3.547 ( -1.932 -0.000 -1.263) 2.308 3.923 ( 0.806 0.000 0.475) 0.935 4.088 ( 0.187 0.000 0.531) 0.563 4.409 ( -6.520 -0.000 -3.984) 7.641 14.314 ( -0.077 -0.000 -0.014) 0.078 ======================= Grid point 73 (70/156) ======================= q-point: (-0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.238 ( -0.000 -0.000 -12.255) 12.255 0.366 ( -0.000 -0.000 -18.805) 18.805 0.629 ( -0.000 -0.000 -31.925) 31.925 2.044 ( -0.000 -0.000 -4.757) 4.757 2.324 ( 0.000 0.000 1.128) 1.128 2.544 ( 0.000 0.000 1.898) 1.898 3.451 ( 0.000 0.000 2.721) 2.721 3.714 ( -0.000 -0.000 -0.447) 0.447 3.821 ( 0.000 0.000 2.387) 2.387 3.959 ( -0.000 -0.000 -0.060) 0.060 5.202 ( 0.000 0.000 3.467) 3.467 14.348 ( 0.000 0.000 0.117) 0.117 ======================= Grid point 74 (71/156) ======================= q-point: ( 0.49 -0.49 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( -5.615 6.730 0.000) 8.765 1.759 ( -6.186 11.138 0.000) 12.741 1.862 ( -2.353 0.507 0.000) 2.407 2.018 ( 11.507 -2.506 -0.000) 11.776 2.087 ( 8.512 -2.142 -0.000) 8.777 2.789 ( -9.314 4.273 0.000) 10.248 3.362 ( 4.068 -4.849 -0.000) 6.330 3.692 ( -1.050 -2.918 -0.000) 3.102 3.888 ( 2.115 1.145 -0.000) 2.405 4.094 ( -2.974 -0.014 0.000) 2.974 4.360 ( -1.762 -3.952 -0.000) 4.327 14.329 ( 0.142 -0.196 -0.000) 0.242 ======================= Grid point 78 (72/156) ======================= q-point: (-0.38 -0.29 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -9.816 4.269 -10.172) 14.766 1.502 ( -11.431 1.811 -9.620) 15.050 1.866 ( -0.430 1.040 2.570) 2.805 2.170 ( 3.717 2.185 -2.111) 4.801 2.451 ( 0.562 -0.029 0.553) 0.788 2.673 ( -0.951 0.012 -5.261) 5.347 3.323 ( 2.910 -7.902 1.952) 8.644 3.620 ( 0.415 -4.893 2.619) 5.566 3.910 ( -4.405 -0.247 0.217) 4.417 4.064 ( -1.494 -1.174 -1.145) 2.218 4.276 ( 3.741 7.674 5.891) 10.372 14.336 ( 0.378 -0.317 0.100) 0.503 ======================= Grid point 80 (73/156) ======================= q-point: ( 0.19 -0.19 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( -13.345 10.485 0.000) 16.971 0.822 ( -3.626 17.306 0.000) 17.681 1.269 ( -9.332 24.137 0.000) 25.878 2.004 ( 0.977 -0.741 -0.000) 1.227 2.294 ( -0.834 -1.821 -0.000) 2.003 2.545 ( 5.614 2.633 -0.000) 6.201 3.790 ( -1.886 1.403 0.000) 2.351 3.812 ( 0.828 -1.413 -0.000) 1.638 3.841 ( 7.022 3.339 -0.000) 7.776 4.008 ( 1.665 0.187 -0.000) 1.675 4.539 ( -10.941 -13.755 -0.000) 17.576 14.349 ( 0.371 0.142 -0.000) 0.397 ======================= Grid point 81 (74/156) ======================= q-point: ( 0.19 0.31 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 7.160 6.693 4.451) 10.764 1.652 ( 6.891 3.794 6.466) 10.183 1.941 ( -3.709 -4.032 -0.005) 5.478 2.089 ( 3.182 -4.927 -2.015) 6.202 2.315 ( -7.598 0.132 0.666) 7.628 2.718 ( 6.321 2.435 4.886) 8.352 3.291 ( -1.417 2.392 -2.747) 3.909 3.642 ( -0.436 3.934 -1.282) 4.161 3.895 ( -2.354 -2.980 0.612) 3.847 4.120 ( 2.099 1.559 0.044) 2.615 4.352 ( -0.715 -1.630 -4.148) 4.514 14.324 ( -0.219 0.267 -0.050) 0.348 ======================= Grid point 82 (75/156) ======================= q-point: (-0.24 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 0.000 -3.622 -10.096) 10.726 0.707 ( -0.000 0.132 -18.812) 18.813 1.397 ( 0.000 -14.677 -23.114) 27.381 2.157 ( -0.000 1.232 -7.042) 7.149 2.281 ( -0.000 0.848 2.134) 2.296 2.508 ( 0.000 -1.249 1.590) 2.021 3.506 ( 0.000 -9.210 8.886) 12.798 3.741 ( 0.000 -1.351 -0.717) 1.529 3.759 ( 0.000 -0.459 4.086) 4.112 3.961 ( -0.000 -0.012 -0.098) 0.099 4.910 ( -0.000 15.588 2.095) 15.729 14.345 ( 0.000 -0.080 0.156) 0.175 ======================= Grid point 83 (76/156) ======================= q-point: (-0.24 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 14.130 -0.897 -2.553) 14.387 1.661 ( 14.815 -4.369 -0.993) 15.478 1.950 ( -2.351 1.605 -1.198) 3.088 2.138 ( -5.365 2.065 1.630) 5.975 2.239 ( 2.789 3.514 2.482) 5.127 2.693 ( 7.285 -1.001 2.438) 7.747 3.214 ( -3.765 -3.903 0.124) 5.425 3.600 ( -2.938 -2.312 -1.082) 3.891 3.901 ( 0.937 0.918 0.296) 1.345 4.089 ( 0.400 -1.079 0.742) 1.369 4.470 ( -9.373 1.813 -3.341) 10.115 14.317 ( -0.120 -0.213 -0.017) 0.245 ======================= Grid point 86 (77/156) ======================= q-point: (-0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 14.924 0.000 -0.000) 14.924 0.551 ( 16.603 0.000 -0.000) 16.603 1.149 ( 26.581 0.000 -0.000) 26.581 2.019 ( 0.771 0.000 -0.000) 0.771 2.338 ( -0.566 -0.000 0.000) 0.566 2.547 ( -0.542 -0.000 0.000) 0.542 3.400 ( -3.345 -0.000 0.000) 3.345 3.792 ( -2.483 -0.000 0.000) 2.483 3.841 ( 5.289 0.000 -0.000) 5.289 3.980 ( -2.277 -0.000 0.000) 2.277 5.121 ( -6.259 -0.000 0.000) 6.259 14.339 ( -0.459 -0.000 0.000) 0.459 ======================= Grid point 87 (78/156) ======================= q-point: (-0.10 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -3.198 -0.000 -14.500) 14.848 1.346 ( -8.273 -0.000 -12.280) 14.807 2.056 ( -11.903 -0.000 -4.310) 12.659 2.157 ( 6.188 0.000 -2.811) 6.796 2.320 ( 0.680 0.000 1.526) 1.670 2.575 ( -4.645 -0.000 -4.636) 6.562 3.196 ( 0.959 0.000 3.635) 3.759 3.562 ( 1.256 0.000 3.711) 3.918 3.992 ( -4.583 -0.000 -0.262) 4.590 4.034 ( 1.896 -0.000 -1.669) 2.526 4.516 ( 7.439 0.000 10.345) 12.742 14.323 ( 0.395 0.000 0.150) 0.422 ======================= Grid point 88 (79/156) ======================= q-point: (-0.53 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 13.457 -6.152 -1.213) 14.846 1.547 ( 8.407 -8.929 -4.742) 13.149 1.883 ( -1.738 4.351 -0.024) 4.685 2.022 ( -0.337 0.170 3.473) 3.494 2.414 ( -2.221 -0.605 -4.039) 4.649 2.561 ( 4.651 -6.631 -5.860) 9.997 3.453 ( -5.006 1.005 3.544) 6.215 3.748 ( -0.813 -1.107 0.540) 1.476 3.869 ( -1.946 1.403 0.132) 2.403 4.081 ( 2.483 -0.571 -1.465) 2.939 4.364 ( 2.160 6.199 4.976) 8.237 14.335 ( -0.364 -0.079 0.020) 0.373 ======================= Grid point 89 (80/156) ======================= q-point: ( 0.47 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -11.903 9.161 -3.999) 15.544 1.495 ( -8.986 10.479 -2.513) 14.031 1.849 ( 2.074 -2.860 -0.105) 3.534 2.205 ( 2.322 1.731 -3.555) 4.586 2.325 ( -3.871 7.522 4.902) 9.777 2.592 ( 3.837 4.693 3.333) 6.917 3.539 ( 5.016 -7.638 -3.644) 9.837 3.692 ( 0.646 -5.200 1.811) 5.544 3.906 ( -3.606 0.622 -0.746) 3.735 4.057 ( 3.757 2.844 2.046) 5.137 4.203 ( -6.048 -6.066 -1.954) 8.786 14.341 ( 0.385 -0.235 0.042) 0.453 ======================= Grid point 92 (81/156) ======================= q-point: (-0.39 0.39 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 15.253 -4.044 -0.000) 15.780 1.721 ( 12.085 -2.147 -0.000) 12.274 1.927 ( 0.820 1.502 0.000) 1.711 2.061 ( -6.655 3.690 0.000) 7.609 2.096 ( -3.162 7.141 0.000) 7.809 2.750 ( 8.740 -5.615 -0.000) 10.388 3.295 ( -4.542 -3.158 0.000) 5.531 3.666 ( -2.432 -2.799 -0.000) 3.708 3.881 ( 0.729 0.934 0.000) 1.185 4.103 ( 0.543 -1.102 -0.000) 1.228 4.451 ( -7.728 2.709 0.000) 8.189 14.323 ( -0.099 -0.290 -0.000) 0.306 ======================= Grid point 93 (82/156) ======================= q-point: (-0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( -0.000 -1.165 -6.910) 7.008 1.041 ( -0.000 2.202 -16.186) 16.335 1.945 ( 0.000 -9.000 -2.691) 9.394 2.220 ( 0.000 0.432 2.274) 2.314 2.294 ( -0.000 1.001 -11.548) 11.592 2.567 ( 0.000 -2.972 -3.064) 4.269 3.478 ( 0.000 -5.075 7.216) 8.822 3.709 ( 0.000 -2.620 3.589) 4.444 3.786 ( 0.000 -1.561 -0.394) 1.610 3.963 ( -0.000 0.092 -0.277) 0.292 4.523 ( -0.000 14.286 4.293) 14.917 14.347 ( 0.000 -0.295 0.096) 0.311 ======================= Grid point 94 (83/156) ======================= q-point: ( 0.18 -0.51 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -8.758 8.392 -2.502) 12.386 1.522 ( -12.403 5.504 -6.434) 15.017 1.940 ( 2.607 -3.647 -0.074) 4.484 2.114 ( -2.926 -4.384 0.613) 5.306 2.280 ( 7.489 -0.173 -2.671) 7.953 2.620 ( -9.822 3.460 -4.756) 11.448 3.343 ( 3.605 2.626 2.479) 5.103 3.673 ( 1.432 3.187 1.766) 3.915 3.883 ( 1.458 -2.382 -0.500) 2.837 4.109 ( -2.177 1.510 -1.062) 2.854 4.454 ( 3.892 -3.920 5.950) 8.119 14.325 ( 0.249 0.246 0.059) 0.355 ======================= Grid point 96 (84/156) ======================= q-point: (-0.25 -0.41 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( -5.046 1.854 -13.286) 14.332 1.651 ( -4.215 -1.877 -9.979) 10.994 2.036 ( -6.322 3.455 1.747) 7.413 2.142 ( 5.958 3.861 -0.626) 7.127 2.349 ( 2.568 -4.094 1.450) 5.046 2.700 ( -3.158 -0.711 -6.585) 7.338 3.166 ( 0.064 -3.696 3.602) 5.161 3.533 ( -0.325 -3.054 2.317) 3.847 3.992 ( -3.326 0.316 -0.074) 3.342 4.062 ( 1.117 0.212 -0.998) 1.513 4.302 ( 3.300 2.265 7.464) 8.469 14.323 ( 0.335 -0.207 0.107) 0.408 ======================= Grid point 98 (85/156) ======================= q-point: ( 0.31 -0.31 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -12.011 11.518 0.000) 16.641 1.243 ( -5.253 14.122 0.000) 15.067 1.927 ( 1.919 -3.067 -0.000) 3.618 1.929 ( -12.094 17.438 0.000) 21.221 2.279 ( -0.142 -1.158 -0.000) 1.166 2.478 ( 6.842 2.804 -0.000) 7.395 3.688 ( 7.197 -1.816 -0.000) 7.422 3.751 ( 0.588 -2.966 -0.000) 3.023 3.914 ( -4.681 0.652 0.000) 4.726 3.978 ( 3.128 1.595 -0.000) 3.511 4.428 ( -5.741 -11.667 -0.000) 13.004 14.343 ( 0.408 0.001 -0.000) 0.408 ======================= Grid point 99 (86/156) ======================= q-point: ( 0.31 0.19 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 13.399 1.639 2.855) 13.797 1.634 ( 9.951 3.399 4.226) 11.333 1.876 ( -2.712 -3.651 -1.580) 4.815 1.982 ( -1.487 -1.727 0.102) 2.281 2.456 ( -3.558 0.201 0.220) 3.570 2.662 ( 4.655 2.575 3.787) 6.530 3.394 ( -4.421 1.370 -2.105) 5.085 3.732 ( -0.629 3.117 -1.006) 3.335 3.877 ( -2.592 -2.924 0.691) 3.968 4.095 ( 2.315 0.716 -0.037) 2.423 4.286 ( 3.349 -2.153 -2.524) 4.714 14.334 ( -0.372 0.130 -0.028) 0.395 ======================= Grid point 100 (87/156) ======================= q-point: (-0.12 -0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -15.698 -0.000 -10.642) 18.965 0.772 ( -4.473 -0.000 -17.457) 18.021 1.269 ( -5.912 -0.000 -25.730) 26.401 2.164 ( 0.576 -0.000 -7.238) 7.261 2.349 ( -4.096 -0.000 1.764) 4.460 2.481 ( 1.274 0.000 2.185) 2.529 3.358 ( 1.682 0.000 4.791) 5.078 3.709 ( 1.209 0.000 3.188) 3.409 3.795 ( -3.492 -0.000 0.573) 3.539 4.001 ( -2.766 -0.000 0.523) 2.815 5.025 ( 6.636 0.000 7.127) 9.738 14.342 ( 0.262 0.000 0.196) 0.328 ======================= Grid point 101 (88/156) ======================= q-point: (-0.12 0.28 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 16.436 0.000 4.708) 17.097 1.272 ( 16.520 0.000 -2.277) 16.676 2.020 ( -2.063 -0.000 0.132) 2.067 2.090 ( 13.630 0.000 6.020) 14.900 2.256 ( -4.230 -0.000 1.411) 4.459 2.579 ( 4.367 0.000 0.495) 4.395 3.233 ( -3.652 -0.000 -0.748) 3.728 3.641 ( -3.314 -0.000 -2.077) 3.911 3.917 ( -1.361 -0.000 1.183) 1.803 4.041 ( 3.040 0.000 0.800) 3.144 4.702 ( -10.338 -0.000 -5.726) 11.818 14.320 ( -0.360 -0.000 -0.053) 0.364 ======================= Grid point 102 (89/156) ======================= q-point: ( 0.45 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -0.000 3.645 -2.730) 4.554 1.179 ( -0.000 10.125 -10.611) 14.667 2.006 ( 0.000 -3.760 4.579) 5.925 2.193 ( 0.000 -1.307 1.145) 1.738 2.359 ( -0.000 8.316 0.494) 8.331 2.650 ( -0.000 1.659 -1.873) 2.502 3.569 ( 0.000 -6.872 -4.451) 8.187 3.747 ( 0.000 -4.897 0.415) 4.915 3.807 ( 0.000 -0.396 0.481) 0.623 3.971 ( -0.000 0.170 -0.686) 0.707 4.232 ( -0.000 4.732 3.035) 5.621 14.351 ( 0.000 -0.217 0.056) 0.224 ======================= Grid point 107 (90/156) ======================= q-point: (-0.41 -0.42 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( -6.805 7.161 -8.785) 13.220 1.788 ( -2.255 -0.750 -3.199) 3.985 1.884 ( -7.380 7.709 2.233) 10.903 2.110 ( 7.695 0.454 -3.360) 8.409 2.348 ( 6.372 -1.230 5.089) 8.247 2.737 ( -4.367 4.451 0.913) 6.302 3.269 ( 2.943 -8.438 -1.562) 9.072 3.590 ( -1.141 -4.887 1.050) 5.128 3.975 ( 0.739 2.082 -0.929) 2.396 4.043 ( -0.162 0.410 1.828) 1.880 4.217 ( -3.846 -2.244 0.860) 4.535 14.327 ( 0.303 -0.329 0.045) 0.449 ======================= Grid point 109 (91/156) ======================= q-point: ( 0.16 0.17 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 13.860 5.989 4.743) 15.826 1.363 ( 6.946 8.439 9.097) 14.221 1.963 ( 4.655 -1.686 0.900) 5.032 2.021 ( 2.184 -0.697 1.524) 2.753 2.401 ( -3.874 1.299 3.213) 5.198 2.454 ( 4.904 1.973 5.316) 7.497 3.426 ( -4.564 3.449 -4.270) 7.138 3.702 ( -1.401 2.569 -2.488) 3.841 3.915 ( -0.962 -2.288 1.206) 2.760 4.058 ( 2.363 1.520 1.316) 3.103 4.514 ( -1.853 -7.654 -7.860) 11.127 14.331 ( -0.374 0.216 -0.067) 0.437 ======================= Grid point 111 (92/156) ======================= q-point: (-0.27 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 16.732 -3.656 -0.000) 17.126 1.337 ( 18.130 -3.200 -0.000) 18.411 1.994 ( -1.224 2.195 0.000) 2.513 2.072 ( 11.797 -4.084 -0.000) 12.484 2.225 ( -4.506 1.405 0.000) 4.720 2.527 ( 5.202 3.230 -0.000) 6.123 3.307 ( -4.974 -5.062 -0.000) 7.096 3.679 ( -3.297 -1.447 0.000) 3.601 3.899 ( -0.901 0.535 0.000) 1.047 4.044 ( 3.082 -0.986 -0.000) 3.236 4.714 ( -9.836 4.174 0.000) 10.685 14.322 ( -0.336 -0.168 0.000) 0.376 ======================= Grid point 112 (93/156) ======================= q-point: (-0.27 -0.23 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -15.657 -0.541 -9.853) 18.507 1.104 ( -3.528 0.393 -17.331) 17.691 1.764 ( -0.165 -5.161 -12.667) 13.679 2.242 ( 0.582 2.868 -1.369) 3.231 2.351 ( -3.865 -1.181 -4.501) 6.049 2.495 ( 1.542 -1.893 -3.760) 4.483 3.328 ( 1.650 -6.274 7.143) 9.649 3.643 ( 1.551 -1.763 4.750) 5.299 3.803 ( -4.076 -0.978 -0.160) 4.195 3.995 ( -2.497 -0.091 0.086) 2.500 4.746 ( 5.873 10.505 7.745) 14.312 14.340 ( 0.243 -0.151 0.170) 0.333 ======================= Grid point 113 (94/156) ======================= q-point: ( 0.30 -0.63 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( -2.926 4.834 -0.244) 5.656 1.819 ( -2.532 0.763 -0.933) 2.804 1.888 ( 0.889 2.884 0.202) 3.025 2.017 ( 0.095 -7.768 -1.856) 7.987 2.075 ( 1.309 -1.353 -2.993) 3.536 2.848 ( -2.317 2.470 0.143) 3.389 3.302 ( 1.482 0.174 1.011) 1.802 3.719 ( 0.614 2.731 -0.000) 2.800 3.825 ( -0.301 -1.961 0.980) 2.213 4.156 ( -0.063 0.578 -0.930) 1.097 4.351 ( 1.444 -0.533 1.777) 2.351 14.326 ( 0.019 0.129 0.032) 0.134 ======================= Grid point 114 (95/156) ======================= q-point: ( 0.30 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( -0.000 8.222 0.564) 8.241 1.058 ( -0.000 16.413 -6.978) 17.835 1.862 ( -0.000 18.484 11.554) 21.798 2.028 ( 0.000 0.146 3.161) 3.164 2.227 ( 0.000 -2.590 -0.030) 2.590 2.646 ( -0.000 3.107 -2.716) 4.127 3.755 ( 0.000 -3.620 -1.415) 3.887 3.789 ( -0.000 0.881 0.581) 1.056 3.910 ( -0.000 -0.833 -8.981) 9.019 3.976 ( -0.000 0.487 -0.456) 0.667 4.226 ( 0.000 -9.848 5.016) 11.052 14.354 ( 0.000 -0.016 -0.040) 0.043 ======================= Grid point 115 (96/156) ======================= q-point: (-0.13 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 4.913 -0.000 -12.605) 13.528 1.673 ( -3.073 -0.000 -7.502) 8.107 2.002 ( 8.792 0.000 1.241) 8.879 2.141 ( -2.403 0.000 3.552) 4.288 2.332 ( -0.765 -0.000 0.189) 0.788 2.772 ( -3.317 -0.000 -1.397) 3.599 3.144 ( -1.274 0.000 2.130) 2.482 3.515 ( -1.206 -0.000 0.643) 1.366 3.986 ( 5.027 0.000 0.054) 5.027 4.064 ( -2.498 -0.000 0.337) 2.521 4.310 ( -2.834 -0.000 2.259) 3.624 14.315 ( 0.171 0.000 0.058) 0.180 ======================= Grid point 117 (97/156) ======================= q-point: ( 0.44 -0.44 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -6.014 10.167 0.000) 11.813 1.613 ( -8.728 12.273 0.000) 15.060 1.846 ( 0.109 -1.825 -0.000) 1.828 2.219 ( 4.141 -1.407 -0.000) 4.373 2.242 ( 9.074 1.605 -0.000) 9.215 2.563 ( -10.183 8.539 0.000) 13.289 3.465 ( 5.738 -6.589 -0.000) 8.738 3.675 ( -0.635 -4.095 -0.000) 4.144 3.948 ( 3.735 2.097 -0.000) 4.284 4.014 ( -4.634 -0.084 0.000) 4.635 4.316 ( -3.159 -6.945 -0.000) 7.630 14.333 ( 0.305 -0.230 -0.000) 0.382 ======================= Grid point 121 (98/156) ======================= q-point: (-0.43 -0.24 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -15.622 2.524 -6.339) 17.047 1.373 ( -2.603 5.163 -14.260) 15.387 1.893 ( 2.415 -2.057 2.579) 4.089 2.196 ( -1.047 0.124 1.204) 1.600 2.463 ( 0.776 2.261 -3.525) 4.259 2.667 ( 0.198 0.246 -6.713) 6.720 3.374 ( 1.886 -8.936 1.491) 9.253 3.630 ( 0.534 -4.962 3.340) 6.006 3.826 ( -3.394 -0.938 0.219) 3.528 4.007 ( -3.046 -0.757 -0.717) 3.220 4.371 ( 4.343 10.661 5.915) 12.942 14.342 ( 0.250 -0.339 0.108) 0.435 ======================= Grid point 123 (99/156) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -0.000 10.797 0.000) 10.797 0.787 ( -0.000 18.284 0.000) 18.284 1.182 ( -0.000 27.337 0.000) 27.337 2.015 ( -0.000 0.004 0.000) 0.004 2.283 ( 0.000 -2.322 -0.000) 2.322 2.616 ( -0.000 2.364 0.000) 2.364 3.756 ( -0.000 1.585 0.000) 1.585 3.821 ( 0.000 -1.625 -0.000) 1.625 3.969 ( -0.000 0.518 0.000) 0.518 4.026 ( -0.000 0.331 0.000) 0.331 4.366 ( 0.000 -9.586 -0.000) 9.586 14.354 ( -0.000 0.107 0.000) 0.107 ======================= Grid point 124 (100/156) ======================= q-point: ( 0.14 -0.64 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 0.000 8.056 0.000) 8.056 1.786 ( 0.000 3.702 -0.000) 3.702 1.873 ( 0.000 -1.265 0.000) 1.265 2.146 ( -0.000 -2.661 0.000) 2.661 2.187 ( 0.000 -5.885 0.000) 5.885 2.791 ( 0.000 1.959 0.000) 1.959 3.279 ( 0.000 1.683 0.000) 1.683 3.637 ( 0.000 4.016 0.000) 4.016 3.869 ( 0.000 -2.384 0.000) 2.384 4.142 ( 0.000 1.508 0.000) 1.508 4.343 ( 0.000 -0.706 0.000) 0.706 14.322 ( 0.000 0.271 0.000) 0.271 ======================= Grid point 127 (101/156) ======================= q-point: (-0.29 0.45 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 8.014 0.449 -9.842) 12.700 1.828 ( -0.522 -0.105 -4.211) 4.244 1.984 ( 8.043 -0.460 0.513) 8.072 2.052 ( -2.127 2.336 2.404) 3.970 2.262 ( -0.168 3.791 4.053) 5.553 2.788 ( 1.908 -1.436 -0.010) 2.388 3.147 ( -2.552 -3.470 1.104) 4.446 3.544 ( -2.538 -2.865 -0.071) 3.829 3.952 ( 4.133 1.601 0.608) 4.474 4.070 ( -2.173 -1.128 0.683) 2.542 4.301 ( -7.140 0.264 -0.773) 7.186 14.317 ( 0.116 -0.223 0.023) 0.253 ======================= Grid point 130 (102/156) ======================= q-point: (-0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 16.929 0.000 -0.000) 16.929 0.913 ( 19.062 0.000 -0.000) 19.062 1.644 ( 22.186 0.000 -0.000) 22.186 2.029 ( 0.100 0.000 -0.000) 0.100 2.309 ( -2.434 -0.000 0.000) 2.434 2.544 ( 0.463 0.000 -0.000) 0.463 3.325 ( -4.065 -0.000 0.000) 4.065 3.733 ( -3.292 -0.000 0.000) 3.292 3.935 ( -2.022 -0.000 0.000) 2.022 3.948 ( 5.018 0.000 -0.000) 5.018 4.966 ( -9.099 -0.000 0.000) 9.099 14.329 ( -0.495 -0.000 0.000) 0.495 ======================= Grid point 131 (103/156) ======================= q-point: (-0.15 -0.35 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -6.170 -0.000 -14.920) 16.146 1.206 ( -11.230 -0.000 -13.536) 17.588 1.809 ( -9.646 -0.000 -12.228) 15.575 2.258 ( 3.871 -0.000 -5.934) 7.085 2.342 ( 0.504 0.000 3.150) 3.190 2.500 ( -3.077 -0.000 -3.649) 4.773 3.221 ( 1.515 0.000 5.160) 5.378 3.591 ( 1.554 0.000 4.737) 4.985 3.891 ( -5.236 -0.000 -0.210) 5.240 4.038 ( -1.385 -0.000 -0.189) 1.397 4.690 ( 9.365 0.000 9.844) 13.587 14.331 ( 0.398 0.000 0.198) 0.444 ======================= Grid point 132 (104/156) ======================= q-point: (-0.58 0.25 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 14.979 -5.345 -2.358) 16.078 1.657 ( 3.837 -8.666 -3.977) 10.278 1.861 ( -0.349 3.597 0.918) 3.728 2.009 ( -1.034 4.971 1.541) 5.306 2.276 ( -10.029 0.040 -3.352) 10.574 2.723 ( 8.899 -5.412 -2.996) 10.838 3.360 ( -4.009 1.041 2.488) 4.832 3.732 ( -0.750 -1.844 0.344) 2.020 3.834 ( -1.178 1.814 0.723) 2.280 4.132 ( 2.147 -0.596 -1.194) 2.528 4.376 ( -0.697 3.319 3.425) 4.820 14.329 ( -0.218 -0.096 0.036) 0.241 ======================= Grid point 133 (105/156) ======================= q-point: ( 0.42 -0.25 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -15.200 6.806 -1.819) 16.753 1.390 ( -2.449 12.572 -7.212) 14.699 1.903 ( 2.916 -3.207 1.121) 4.477 2.205 ( -1.983 -1.537 -0.085) 2.510 2.274 ( -0.836 13.824 6.157) 15.156 2.677 ( 3.665 3.846 -1.812) 5.613 3.623 ( 2.794 -7.806 -3.751) 9.100 3.721 ( 2.447 -7.498 0.790) 7.927 3.832 ( -3.060 -0.200 0.073) 3.068 4.068 ( -6.496 -2.620 -1.586) 7.182 4.137 ( 3.192 3.149 2.277) 5.029 14.348 ( 0.272 -0.260 0.046) 0.379 ======================= Grid point 136 (106/156) ======================= q-point: (-0.44 0.44 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( -0.161 2.124 0.000) 2.130 1.925 ( -6.144 4.690 0.000) 7.729 1.931 ( 10.719 1.487 -0.000) 10.822 2.031 ( -0.408 7.099 0.000) 7.111 2.046 ( 8.767 -1.846 -0.000) 8.960 2.824 ( -1.941 -0.753 0.000) 2.082 3.243 ( 0.137 -5.865 -0.000) 5.867 3.618 ( -2.240 -3.858 -0.000) 4.461 3.917 ( 2.920 1.469 -0.000) 3.269 4.083 ( -2.556 -0.892 0.000) 2.707 4.312 ( -5.855 -0.832 0.000) 5.914 14.323 ( 0.106 -0.324 -0.000) 0.340 ======================= Grid point 140 (107/156) ======================= q-point: (-0.30 -0.36 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( -11.120 2.767 -12.567) 17.007 1.499 ( -8.017 -1.476 -11.202) 13.854 1.911 ( -3.841 2.546 -0.374) 4.623 2.223 ( 1.610 2.833 0.989) 3.405 2.414 ( 3.379 -3.189 -1.668) 4.937 2.661 ( -0.685 -0.681 -10.231) 10.277 3.180 ( 1.174 -5.239 4.557) 7.042 3.534 ( 0.374 -3.070 3.837) 4.928 3.899 ( -5.066 -0.578 0.146) 5.101 4.048 ( -2.249 -0.437 -0.683) 2.391 4.429 ( 7.994 5.988 8.893) 13.373 14.330 ( 0.363 -0.209 0.143) 0.443 ======================= Grid point 142 (108/156) ======================= q-point: ( 0.26 -0.26 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( -14.487 9.355 0.000) 17.245 1.169 ( -2.192 15.617 0.000) 15.770 1.765 ( -4.378 22.789 0.000) 23.205 1.970 ( 2.123 -2.578 -0.000) 3.340 2.253 ( -1.933 -2.129 -0.000) 2.875 2.613 ( 5.712 3.731 -0.000) 6.822 3.761 ( 0.370 -3.613 -0.000) 3.632 3.806 ( 0.120 -0.186 -0.000) 0.221 3.865 ( 4.493 -1.027 -0.000) 4.609 4.034 ( 2.140 2.424 0.000) 3.234 4.271 ( -9.294 -11.790 -0.000) 15.013 14.351 ( 0.318 -0.041 -0.000) 0.321 ======================= Grid point 143 (109/156) ======================= q-point: ( 0.26 0.24 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 13.941 4.774 1.505) 14.812 1.735 ( 2.190 4.640 3.598) 6.267 1.844 ( -0.583 -4.919 -0.717) 5.005 1.981 ( 1.088 -4.320 -1.395) 4.668 2.314 ( -10.355 -0.155 0.262) 10.359 2.779 ( 5.823 2.334 2.383) 6.711 3.318 ( -2.725 0.391 -1.503) 3.136 3.722 ( -0.360 3.227 -0.653) 3.312 3.831 ( -1.583 -2.808 0.360) 3.244 4.144 ( 2.034 0.636 -0.009) 2.131 4.326 ( 0.819 -0.672 -1.429) 1.779 14.328 ( -0.216 0.127 -0.018) 0.251 ======================= Grid point 144 (110/156) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( -0.000 -0.000 -12.063) 12.063 0.727 ( -0.000 -0.000 -18.344) 18.344 1.224 ( -0.000 -0.000 -28.879) 28.879 2.169 ( -0.000 -0.000 -7.783) 7.783 2.290 ( 0.000 0.000 2.354) 2.354 2.499 ( 0.000 0.000 2.308) 2.308 3.376 ( 0.000 0.000 4.996) 4.996 3.726 ( -0.000 -0.000 -0.727) 0.727 3.754 ( 0.000 0.000 4.514) 4.514 3.961 ( -0.000 -0.000 -0.171) 0.171 5.102 ( 0.000 0.000 6.820) 6.820 14.345 ( 0.000 0.000 0.203) 0.203 ======================= Grid point 145 (111/156) ======================= q-point: (-0.17 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 15.762 0.000 1.632) 15.846 1.591 ( 14.602 0.000 -7.116) 16.243 1.968 ( -2.887 -0.000 -1.195) 3.124 2.160 ( -4.683 -0.000 1.654) 4.967 2.273 ( 4.865 0.000 3.050) 5.742 2.694 ( 5.787 0.000 2.709) 6.390 3.164 ( -3.189 -0.000 0.455) 3.221 3.574 ( -3.257 -0.000 -1.227) 3.481 3.911 ( 1.082 0.000 0.580) 1.228 4.076 ( 0.398 0.000 0.570) 0.695 4.491 ( -10.280 -0.000 -3.705) 10.927 14.315 ( -0.133 -0.000 -0.014) 0.133 ======================= Grid point 151 (112/156) ======================= q-point: (-0.46 -0.37 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( -15.137 6.925 -6.074) 17.719 1.668 ( -5.973 4.862 -6.349) 9.982 1.816 ( 0.290 0.829 1.881) 2.076 2.197 ( 0.747 -0.918 -0.863) 1.465 2.447 ( 3.738 2.727 -0.104) 4.628 2.707 ( 1.534 5.993 1.048) 6.274 3.335 ( 3.373 -10.834 -2.427) 11.603 3.574 ( -0.460 -5.692 2.017) 6.056 3.906 ( -4.704 -0.417 0.075) 4.723 4.089 ( -1.094 -1.154 -1.318) 2.065 4.177 ( 2.658 3.981 4.221) 6.382 14.334 ( 0.361 -0.346 0.069) 0.505 ======================= Grid point 155 (113/156) ======================= q-point: (-0.32 0.32 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 17.224 -2.112 -0.000) 17.353 1.684 ( 15.608 -1.191 -0.000) 15.653 1.962 ( -1.761 1.553 0.000) 2.348 2.123 ( -5.445 2.088 0.000) 5.831 2.206 ( 2.531 2.934 0.000) 3.875 2.669 ( 7.550 -1.375 -0.000) 7.675 3.213 ( -4.374 -4.197 -0.000) 6.062 3.611 ( -3.376 -2.153 0.000) 4.004 3.898 ( 0.992 0.627 -0.000) 1.173 4.081 ( 0.511 -0.913 -0.000) 1.046 4.506 ( -10.470 2.154 0.000) 10.689 14.317 ( -0.138 -0.216 -0.000) 0.256 ======================= Grid point 156 (114/156) ======================= q-point: (-0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -0.000 -0.953 -10.166) 10.210 1.072 ( -0.000 0.435 -18.166) 18.171 1.773 ( 0.000 -6.129 -13.878) 15.172 2.229 ( 0.000 0.342 3.217) 3.235 2.318 ( -0.000 1.119 -9.721) 9.786 2.513 ( 0.000 -2.016 -3.264) 3.836 3.346 ( 0.000 -6.586 7.626) 10.076 3.665 ( 0.000 -1.453 5.427) 5.618 3.755 ( 0.000 -1.253 -0.660) 1.416 3.965 ( -0.000 0.065 -0.304) 0.311 4.809 ( -0.000 11.518 7.565) 13.780 14.342 ( 0.000 -0.151 0.174) 0.231 ======================= Grid point 159 (115/156) ======================= q-point: (-0.18 -0.48 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( -5.580 -0.000 -10.960) 12.299 1.626 ( -2.476 -0.000 -14.511) 14.720 2.073 ( -5.925 -0.000 1.625) 6.144 2.198 ( 9.429 0.000 -1.205) 9.505 2.288 ( -1.949 0.000 2.146) 2.899 2.692 ( -3.352 -0.000 -6.868) 7.643 3.125 ( -0.569 0.000 3.482) 3.529 3.500 ( -0.359 0.000 2.633) 2.657 3.992 ( -4.511 -0.000 0.194) 4.516 4.066 ( 1.228 -0.000 -1.584) 2.004 4.329 ( 5.523 0.000 8.694) 10.300 14.321 ( 0.338 0.000 0.121) 0.359 ======================= Grid point 161 (116/156) ======================= q-point: ( 0.39 -0.39 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -14.955 9.953 0.000) 17.965 1.514 ( -3.691 11.648 0.000) 12.219 1.861 ( 1.434 -3.078 -0.000) 3.396 2.250 ( -0.808 -1.688 -0.000) 1.871 2.262 ( -4.741 13.594 0.000) 14.397 2.552 ( 7.415 4.456 -0.000) 8.651 3.586 ( 6.179 -8.168 -0.000) 10.242 3.666 ( -0.257 -5.030 -0.000) 5.037 3.917 ( -4.815 -0.318 0.000) 4.825 4.032 ( 4.375 3.505 -0.000) 5.606 4.224 ( -5.917 -7.390 -0.000) 9.467 14.340 ( 0.378 -0.253 -0.000) 0.455 ======================= Grid point 165 (117/156) ======================= q-point: (-0.48 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -0.000 2.162 -6.311) 6.671 1.350 ( -0.000 5.525 -14.689) 15.694 1.927 ( 0.000 -3.053 2.888) 4.203 2.171 ( 0.000 -0.794 2.637) 2.754 2.474 ( -0.000 2.937 -5.447) 6.189 2.671 ( -0.000 0.505 -7.197) 7.215 3.393 ( 0.000 -9.257 1.183) 9.332 3.637 ( 0.000 -4.901 3.718) 6.152 3.789 ( 0.000 -1.160 0.019) 1.160 3.973 ( -0.000 0.029 -0.607) 0.607 4.418 ( -0.000 11.242 6.036) 12.759 14.345 ( 0.000 -0.350 0.109) 0.366 ======================= Grid point 170 (118/156) ======================= q-point: (-0.34 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -3.923 -0.283 -7.013) 8.041 1.832 ( -3.946 3.617 -8.734) 10.244 2.004 ( -6.134 3.625 0.390) 7.135 2.144 ( 5.448 2.833 0.244) 6.146 2.293 ( 5.630 -3.710 4.327) 8.012 2.797 ( 0.228 1.661 -3.065) 3.494 3.122 ( -0.040 -5.069 0.815) 5.134 3.499 ( -1.839 -3.380 1.156) 4.018 3.991 ( -3.856 -0.145 0.013) 3.859 4.069 ( 4.436 1.487 0.738) 4.736 4.195 ( -2.492 -0.154 3.076) 3.962 14.321 ( 0.295 -0.224 0.060) 0.375 ======================= Grid point 173 (119/156) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 17.879 0.000 -0.000) 17.879 1.304 ( 19.375 0.000 -0.000) 19.375 2.019 ( -1.190 -0.000 0.000) 1.190 2.021 ( 14.798 0.000 -0.000) 14.798 2.240 ( -4.251 -0.000 0.000) 4.251 2.578 ( 3.194 0.000 -0.000) 3.194 3.241 ( -4.220 -0.000 0.000) 4.220 3.662 ( -3.700 -0.000 0.000) 3.700 3.904 ( -0.896 -0.000 0.000) 0.896 4.032 ( 3.194 0.000 -0.000) 3.194 4.761 ( -11.142 -0.000 0.000) 11.142 14.320 ( -0.377 -0.000 0.000) 0.377 ======================= Grid point 174 (120/156) ======================= q-point: (-0.20 -0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( -16.234 -0.000 -10.996) 19.608 1.103 ( -3.215 -0.000 -16.461) 16.772 1.711 ( -1.085 -0.000 -17.968) 18.001 2.296 ( -4.631 -0.000 3.743) 5.955 2.314 ( 1.737 -0.000 -7.918) 8.106 2.478 ( 0.752 -0.000 -3.558) 3.637 3.251 ( 1.217 0.000 6.047) 6.168 3.624 ( 1.767 0.000 5.278) 5.566 3.792 ( -4.255 -0.000 -0.163) 4.258 3.994 ( -2.389 -0.000 0.142) 2.394 4.864 ( 7.034 0.000 9.478) 11.803 14.338 ( 0.247 0.000 0.225) 0.335 ======================= Grid point 176 (121/156) ======================= q-point: ( 0.37 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -0.000 6.584 -1.842) 6.837 1.368 ( -0.000 12.935 -7.755) 15.081 1.940 ( 0.000 -3.235 1.670) 3.641 2.173 ( 0.000 -2.535 0.868) 2.680 2.270 ( -0.000 15.168 6.598) 16.541 2.717 ( -0.000 3.684 -3.793) 5.288 3.648 ( 0.000 -7.052 -2.174) 7.379 3.765 ( 0.000 -11.647 -2.553) 11.923 3.797 ( 0.000 -0.100 0.446) 0.457 3.984 ( -0.000 0.187 -0.563) 0.593 4.172 ( -0.000 4.149 2.776) 4.992 14.350 ( 0.000 -0.276 0.043) 0.279 ======================= Grid point 179 (122/156) ======================= q-point: ( 0.51 -0.51 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( -3.389 6.517 0.000) 7.345 1.825 ( -2.611 0.430 0.000) 2.646 1.854 ( -10.205 10.566 0.000) 14.689 2.183 ( 4.080 -2.014 -0.000) 4.550 2.253 ( 12.912 -0.497 -0.000) 12.921 2.721 ( -5.702 6.263 0.000) 8.470 3.291 ( 3.703 -9.247 -0.000) 9.961 3.578 ( -1.679 -4.836 -0.000) 5.119 4.000 ( 5.222 2.703 -0.000) 5.880 4.007 ( -4.745 -0.599 0.000) 4.782 4.212 ( -4.518 -3.153 0.000) 5.510 14.327 ( 0.286 -0.338 -0.000) 0.443 ======================= Grid point 183 (123/156) ======================= q-point: (-0.35 -0.31 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( -16.467 1.334 -8.924) 18.778 1.414 ( -2.167 -0.566 -14.226) 14.401 1.889 ( 0.805 1.331 -1.312) 2.035 2.202 ( -2.886 0.511 3.600) 4.642 2.473 ( 2.219 -0.853 -5.929) 6.388 2.667 ( 0.884 -0.088 -12.647) 12.678 3.205 ( 1.117 -6.409 5.073) 8.250 3.546 ( 0.709 -2.917 5.065) 5.887 3.806 ( -3.733 -0.824 -0.110) 3.825 3.998 ( -2.274 -0.265 -0.333) 2.314 4.576 ( 5.757 7.858 9.395) 13.533 14.336 ( 0.234 -0.218 0.161) 0.358 ======================= Grid point 185 (124/156) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -0.000 9.461 0.000) 9.461 1.148 ( -0.000 16.055 0.000) 16.055 1.726 ( -0.000 24.428 0.000) 24.428 1.996 ( 0.000 -1.990 -0.000) 1.990 2.227 ( 0.000 -2.958 -0.000) 2.958 2.676 ( -0.000 3.459 0.000) 3.459 3.765 ( 0.000 -3.838 -0.000) 3.838 3.783 ( -0.000 0.896 0.000) 0.896 3.981 ( -0.000 0.582 0.000) 0.582 4.056 ( -0.000 2.768 0.000) 2.768 4.121 ( 0.000 -13.770 -0.000) 13.770 14.354 ( 0.000 -0.076 -0.000) 0.076 ======================= Grid point 186 (125/156) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 0.000 4.419 0.000) 4.419 1.828 ( 0.000 0.613 0.000) 0.613 1.887 ( 0.000 4.203 0.000) 4.203 2.037 ( -0.000 -8.167 0.000) 8.167 2.107 ( 0.000 -0.930 0.000) 0.930 2.846 ( 0.000 2.235 0.000) 2.235 3.291 ( 0.000 -0.124 0.000) 0.124 3.718 ( 0.000 3.245 0.000) 3.245 3.815 ( 0.000 -2.498 0.000) 2.498 4.166 ( 0.000 0.621 0.000) 0.621 4.332 ( 0.000 -0.283 0.000) 0.283 14.326 ( 0.000 0.127 0.000) 0.127 ======================= Grid point 189 (126/156) ======================= q-point: (-0.22 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 3.003 -0.000 -5.886) 6.607 1.829 ( 7.937 -0.000 -10.509) 13.169 1.967 ( 7.599 0.000 2.419) 7.975 2.079 ( -2.690 0.000 2.500) 3.672 2.308 ( -1.607 0.000 2.152) 2.686 2.774 ( 2.217 0.000 0.708) 2.328 3.107 ( -2.422 -0.000 1.524) 2.862 3.512 ( -2.828 -0.000 -0.131) 2.831 3.971 ( 4.899 0.000 1.176) 5.038 4.057 ( -2.333 -0.000 0.394) 2.366 4.305 ( -7.844 -0.000 -0.939) 7.900 14.314 ( 0.116 0.000 0.028) 0.119 ======================= Grid point 195 (127/156) ======================= q-point: ( 0.49 -0.32 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -16.226 5.059 -4.080) 17.479 1.596 ( -1.932 6.399 -8.033) 10.450 1.844 ( 2.095 -1.333 1.805) 3.070 2.165 ( -2.917 -1.838 1.450) 3.741 2.503 ( 1.814 7.117 -0.786) 7.387 2.764 ( 3.059 4.733 -3.082) 6.423 3.395 ( 2.328 -12.580 -2.869) 13.111 3.569 ( -0.034 -6.401 2.798) 6.986 3.822 ( -3.253 -0.674 0.166) 3.326 4.022 ( -3.435 -1.251 -0.699) 3.721 4.266 ( 4.052 7.230 4.401) 9.384 14.341 ( 0.247 -0.371 0.078) 0.453 ======================= Grid point 199 (128/156) ======================= q-point: (-0.37 0.37 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( -0.220 2.386 0.000) 2.396 1.911 ( 16.128 -1.614 -0.000) 16.209 1.983 ( 2.684 -0.964 -0.000) 2.852 2.029 ( 0.285 1.567 0.000) 1.593 2.200 ( -3.246 6.736 0.000) 7.478 2.785 ( 3.552 -1.987 -0.000) 4.070 3.137 ( -2.740 -4.002 -0.000) 4.850 3.545 ( -3.104 -2.785 -0.000) 4.170 3.945 ( 3.795 1.081 -0.000) 3.946 4.063 ( -2.295 -0.908 0.000) 2.468 4.312 ( -8.408 0.450 0.000) 8.420 14.317 ( 0.096 -0.228 -0.000) 0.247 ======================= Grid point 203 (129/156) ======================= q-point: (-0.23 -0.43 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -14.734 -0.000 -11.998) 19.001 1.470 ( -4.517 -0.000 -12.747) 13.523 1.942 ( -4.438 -0.000 -1.842) 4.805 2.269 ( -1.331 0.000 4.287) 4.489 2.360 ( 6.518 0.000 -4.237) 7.774 2.653 ( -0.492 -0.000 -11.604) 11.614 3.123 ( 0.319 0.000 4.721) 4.732 3.501 ( 0.429 0.000 4.383) 4.404 3.892 ( -5.186 -0.000 0.058) 5.186 4.044 ( -2.389 -0.000 -0.491) 2.439 4.496 ( 9.416 0.000 10.098) 13.807 14.328 ( 0.361 0.000 0.167) 0.398 ======================= Grid point 205 (130/156) ======================= q-point: ( 0.34 -0.34 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -15.327 7.966 0.000) 17.273 1.462 ( -1.578 12.258 0.000) 12.359 1.902 ( 2.385 -3.722 -0.000) 4.420 2.198 ( -1.406 18.371 0.000) 18.425 2.204 ( -3.068 -2.515 -0.000) 3.968 2.697 ( 5.743 4.320 -0.000) 7.186 3.663 ( -0.084 -5.655 -0.000) 5.656 3.711 ( 6.133 -10.608 -0.000) 12.253 3.832 ( -3.231 -0.734 0.000) 3.313 4.088 ( -7.113 -5.025 0.000) 8.709 4.110 ( 2.980 4.741 0.000) 5.600 14.347 ( 0.274 -0.285 -0.000) 0.395 ======================= Grid point 214 (131/156) ======================= q-point: (-0.39 -0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( -17.313 3.823 -7.817) 19.377 1.689 ( -3.443 -0.890 -7.653) 8.439 1.887 ( -2.598 3.886 2.019) 5.092 2.184 ( -0.895 -0.209 2.213) 2.396 2.446 ( 7.612 -1.969 -1.141) 7.945 2.823 ( 2.311 4.811 -5.064) 7.357 3.137 ( 1.275 -7.428 -0.514) 7.554 3.471 ( -1.017 -3.812 2.497) 4.669 3.895 ( -4.949 -0.462 0.124) 4.972 4.065 ( -3.135 -0.823 -0.897) 3.363 4.271 ( 7.280 3.886 6.854) 10.727 14.328 ( 0.340 -0.234 0.086) 0.422 ======================= Grid point 217 (132/156) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 17.591 0.000 -0.000) 17.591 1.672 ( 16.679 0.000 -0.000) 16.679 1.980 ( -2.636 -0.000 0.000) 2.636 2.145 ( -5.021 -0.000 0.000) 5.021 2.230 ( 6.222 0.000 -0.000) 6.222 2.668 ( 5.164 0.000 -0.000) 5.164 3.159 ( -3.798 -0.000 0.000) 3.798 3.587 ( -3.730 -0.000 0.000) 3.730 3.905 ( 1.123 0.000 -0.000) 1.123 4.070 ( 0.509 0.000 -0.000) 0.509 4.530 ( -11.415 -0.000 0.000) 11.415 14.315 ( -0.153 -0.000 0.000) 0.153 ======================= Grid point 218 (133/156) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( -0.000 -0.000 -11.382) 11.382 1.071 ( -0.000 -0.000 -16.953) 16.953 1.711 ( -0.000 -0.000 -19.629) 19.629 2.233 ( 0.000 0.000 3.538) 3.538 2.331 ( -0.000 -0.000 -8.570) 8.570 2.491 ( -0.000 -0.000 -3.218) 3.218 3.264 ( 0.000 0.000 6.320) 6.320 3.650 ( 0.000 0.000 6.056) 6.056 3.741 ( -0.000 -0.000 -0.768) 0.768 3.966 ( -0.000 -0.000 -0.299) 0.299 4.940 ( 0.000 0.000 9.776) 9.776 14.341 ( 0.000 0.000 0.234) 0.234 ======================= Grid point 223 (134/156) ======================= q-point: ( 0.46 -0.46 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( -17.801 7.999 0.000) 19.516 1.720 ( -3.215 7.727 0.000) 8.369 1.807 ( 0.273 -1.662 -0.000) 1.684 2.207 ( -1.390 -2.379 -0.000) 2.756 2.449 ( 5.555 3.832 -0.000) 6.748 2.685 ( 3.220 8.366 0.000) 8.964 3.369 ( 3.818 -11.369 -0.000) 11.993 3.551 ( -1.074 -5.706 -0.000) 5.806 3.906 ( -4.935 -0.591 0.000) 4.971 4.116 ( 5.946 4.259 -0.000) 7.314 4.119 ( -4.722 -3.132 0.000) 5.667 14.333 ( 0.353 -0.355 -0.000) 0.501 ======================= Grid point 227 (135/156) ======================= q-point: (-0.40 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -0.000 0.925 -8.771) 8.820 1.393 ( -0.000 -0.790 -14.525) 14.546 1.907 ( -0.000 0.900 -1.208) 1.507 2.160 ( 0.000 -0.327 3.735) 3.749 2.496 ( -0.000 -0.273 -7.304) 7.309 2.679 ( -0.000 0.293 -13.147) 13.150 3.218 ( 0.000 -6.793 5.210) 8.561 3.555 ( 0.000 -2.765 5.714) 6.348 3.765 ( 0.000 -0.986 -0.428) 1.074 3.973 ( -0.000 -0.017 -0.425) 0.426 4.637 ( -0.000 8.448 9.749) 12.901 14.339 ( 0.000 -0.223 0.165) 0.278 ======================= Grid point 232 (136/156) ======================= q-point: (-0.27 -0.57 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( -4.096 -0.000 -7.436) 8.489 1.871 ( -3.325 -0.000 -9.684) 10.239 2.040 ( -4.451 -0.000 0.310) 4.462 2.201 ( 12.080 0.000 0.677) 12.099 2.226 ( -3.987 0.000 4.412) 5.947 2.814 ( 2.585 -0.000 -5.061) 5.683 3.068 ( -1.433 0.000 2.217) 2.640 3.462 ( -2.104 -0.000 1.242) 2.444 3.987 ( -4.373 -0.000 0.253) 4.380 4.085 ( 3.942 0.000 0.040) 3.942 4.196 ( -0.894 0.000 4.296) 4.388 14.319 ( 0.294 0.000 0.066) 0.301 ======================= Grid point 238 (137/156) ======================= q-point: ( 0.44 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -0.000 4.511 -3.912) 5.971 1.578 ( -0.000 6.454 -8.108) 10.363 1.873 ( 0.000 -2.045 2.017) 2.872 2.125 ( 0.000 -1.955 1.910) 2.733 2.521 ( -0.000 8.329 -0.492) 8.343 2.799 ( -0.000 4.308 -5.032) 6.624 3.420 ( 0.000 -13.352 -3.039) 13.694 3.570 ( 0.000 -6.785 3.078) 7.451 3.787 ( 0.000 -0.733 0.132) 0.745 3.984 ( -0.000 -0.142 -0.474) 0.495 4.310 ( -0.000 7.718 4.610) 8.990 14.343 ( 0.000 -0.385 0.079) 0.393 ======================= Grid point 242 (138/156) ======================= q-point: (-0.42 -0.58 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( -2.962 0.693 0.000) 3.042 1.914 ( -3.768 3.589 0.000) 5.204 2.039 ( -12.025 6.736 0.000) 13.784 2.140 ( 3.819 -1.838 -0.000) 4.238 2.221 ( 13.207 -2.250 -0.000) 13.397 2.823 ( 1.169 3.635 0.000) 3.818 3.119 ( 0.947 -6.447 -0.000) 6.516 3.488 ( -2.527 -3.417 -0.000) 4.250 3.992 ( -4.483 -0.655 0.000) 4.530 4.051 ( 6.605 1.981 -0.000) 6.896 4.172 ( -5.616 -0.901 0.000) 5.687 14.321 ( 0.278 -0.229 -0.000) 0.361 ======================= Grid point 247 (139/156) ======================= q-point: (-0.28 -0.38 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -16.889 -0.000 -9.814) 19.534 1.399 ( -2.453 -0.000 -13.693) 13.911 1.911 ( 0.481 -0.000 -3.240) 3.276 2.210 ( -3.988 0.000 4.754) 6.205 2.457 ( 3.130 -0.000 -6.465) 7.183 2.666 ( 1.260 -0.000 -14.889) 14.942 3.134 ( 0.631 0.000 5.629) 5.664 3.515 ( 0.849 0.000 5.777) 5.839 3.797 ( -3.873 -0.000 -0.248) 3.881 3.995 ( -2.079 -0.000 -0.206) 2.089 4.663 ( 6.423 0.000 10.993) 12.732 14.334 ( 0.230 0.000 0.193) 0.301 ======================= Grid point 249 (140/156) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -0.000 7.652 0.000) 7.652 1.447 ( -0.000 12.379 0.000) 12.379 1.934 ( 0.000 -3.784 -0.000) 3.784 2.164 ( 0.000 -3.026 -0.000) 3.026 2.188 ( -0.000 19.528 0.000) 19.528 2.758 ( -0.000 4.285 0.000) 4.285 3.662 ( 0.000 -5.876 -0.000) 5.876 3.792 ( -0.000 0.017 0.000) 0.017 3.802 ( 0.000 -16.404 -0.000) 16.404 3.990 ( -0.000 0.187 0.000) 0.187 4.141 ( -0.000 5.217 0.000) 5.217 14.350 ( 0.000 -0.304 -0.000) 0.304 ======================= Grid point 260 (141/156) ======================= q-point: (-0.44 -0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -17.299 2.732 -5.721) 18.424 1.637 ( -1.792 -1.107 -8.263) 8.528 1.875 ( 0.726 3.079 1.561) 3.528 2.135 ( -3.198 -0.961 2.890) 4.416 2.566 ( 4.033 -0.205 -3.475) 5.328 2.876 ( 2.418 5.576 -6.484) 8.887 3.163 ( 1.160 -8.814 -1.541) 9.023 3.458 ( -0.328 -4.043 3.703) 5.492 3.808 ( -3.416 -0.594 -0.053) 3.467 4.005 ( -2.355 -0.503 -0.371) 2.436 4.403 ( 5.045 5.141 7.666) 10.519 14.334 ( 0.226 -0.251 0.099) 0.352 ======================= Grid point 263 (142/156) ======================= q-point: (-0.30 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 16.093 0.000 -0.000) 16.093 1.915 ( -3.714 -0.000 0.000) 3.714 1.947 ( 9.172 0.000 -0.000) 9.172 2.054 ( -2.821 -0.000 0.000) 2.821 2.275 ( -2.241 -0.000 0.000) 2.241 2.764 ( 4.463 0.000 -0.000) 4.463 3.091 ( -2.878 -0.000 0.000) 2.878 3.514 ( -3.443 -0.000 0.000) 3.443 3.957 ( 4.189 0.000 -0.000) 4.189 4.052 ( -2.250 -0.000 0.000) 2.250 4.318 ( -9.250 -0.000 0.000) 9.250 14.314 ( 0.096 0.000 -0.000) 0.096 ======================= Grid point 269 (143/156) ======================= q-point: ( 0.41 -0.41 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -16.523 6.047 0.000) 17.595 1.671 ( -1.655 7.183 0.000) 7.372 1.831 ( 1.822 -2.289 -0.000) 2.926 2.150 ( -3.493 -2.560 0.000) 4.331 2.507 ( 1.444 10.283 0.000) 10.384 2.793 ( 5.203 5.102 0.000) 7.288 3.436 ( 2.663 -13.570 -0.000) 13.828 3.535 ( -0.530 -6.306 -0.000) 6.328 3.820 ( -3.265 -0.586 0.000) 3.318 4.030 ( -3.719 -1.469 0.000) 3.998 4.220 ( 3.926 5.443 0.000) 6.711 14.340 ( 0.245 -0.382 -0.000) 0.454 ======================= Grid point 278 (144/156) ======================= q-point: (-0.32 -0.52 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -18.000 -0.000 -8.456) 19.888 1.676 ( -3.639 -0.000 -8.037) 8.822 1.931 ( -2.807 -0.000 1.852) 3.363 2.184 ( -2.027 0.000 4.011) 4.494 2.415 ( 8.885 0.000 -1.421) 8.998 2.885 ( 4.136 -0.000 -10.431) 11.221 3.049 ( -0.421 0.000 2.611) 2.644 3.429 ( -1.200 0.000 2.798) 3.045 3.890 ( -4.982 -0.000 0.094) 4.983 4.056 ( -3.272 -0.000 -0.677) 3.341 4.314 ( 8.288 0.000 7.904) 11.453 14.325 ( 0.332 0.000 0.094) 0.345 ======================= Grid point 288 (145/156) ======================= q-point: (-0.47 -0.53 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( -20.132 4.693 0.000) 20.672 1.766 ( -2.798 -0.688 0.000) 2.881 1.861 ( -1.388 4.069 0.000) 4.300 2.159 ( -1.482 -1.888 -0.000) 2.400 2.456 ( 9.591 -1.920 -0.000) 9.781 2.862 ( 2.787 7.870 0.000) 8.349 3.159 ( 2.509 -8.276 -0.000) 8.648 3.445 ( -1.771 -4.013 -0.000) 4.387 3.895 ( -4.912 -0.468 0.000) 4.934 4.077 ( -4.067 -1.179 0.000) 4.235 4.195 ( 7.203 2.966 -0.000) 7.789 14.327 ( 0.331 -0.240 -0.000) 0.408 ======================= Grid point 293 (146/156) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -0.000 -0.000 -9.651) 9.651 1.374 ( -0.000 -0.000 -13.979) 13.979 1.925 ( -0.000 -0.000 -3.213) 3.213 2.157 ( 0.000 0.000 4.134) 4.134 2.488 ( -0.000 -0.000 -7.266) 7.266 2.682 ( -0.000 -0.000 -15.637) 15.637 3.141 ( 0.000 0.000 5.942) 5.942 3.526 ( 0.000 0.000 6.518) 6.518 3.754 ( -0.000 -0.000 -0.604) 0.604 3.972 ( -0.000 -0.000 -0.344) 0.344 4.731 ( 0.000 0.000 11.525) 11.525 14.336 ( 0.000 0.000 0.202) 0.202 ======================= Grid point 305 (147/156) ======================= q-point: (-0.49 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -0.000 2.262 -5.424) 5.877 1.619 ( -0.000 -1.270 -8.305) 8.401 1.889 ( -0.000 2.652 1.690) 3.145 2.094 ( 0.000 -1.038 2.794) 2.980 2.606 ( -0.000 0.476 -4.113) 4.140 2.903 ( -0.000 5.443 -7.034) 8.894 3.176 ( 0.000 -9.203 -1.875) 9.392 3.455 ( 0.000 -4.086 4.245) 5.892 3.771 ( 0.000 -0.693 -0.190) 0.718 3.980 ( 0.000 -0.169 -0.309) 0.352 4.456 ( -0.000 5.512 8.073) 9.776 14.336 ( 0.000 -0.260 0.103) 0.280 ======================= Grid point 308 (148/156) ======================= q-point: (-0.35 -0.65 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( -4.041 -0.000 0.000) 4.041 1.950 ( -3.032 -0.000 0.000) 3.032 2.115 ( -13.709 -0.000 0.000) 13.709 2.119 ( 3.681 0.000 -0.000) 3.681 2.189 ( 13.477 0.000 -0.000) 13.477 2.867 ( 6.012 0.000 -0.000) 6.012 3.045 ( -1.649 -0.000 0.000) 1.649 3.450 ( -2.877 -0.000 0.000) 2.877 3.985 ( -4.298 -0.000 0.000) 4.298 4.073 ( 7.160 0.000 -0.000) 7.160 4.164 ( -6.127 -0.000 0.000) 6.127 14.318 ( 0.277 0.000 -0.000) 0.277 ======================= Grid point 315 (149/156) ======================= q-point: ( 0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( -0.000 5.410 0.000) 5.410 1.654 ( -0.000 6.900 0.000) 6.900 1.857 ( 0.000 -2.658 -0.000) 2.658 2.105 ( 0.000 -2.475 -0.000) 2.475 2.522 ( -0.000 11.804 0.000) 11.804 2.849 ( -0.000 4.419 0.000) 4.419 3.466 ( 0.000 -14.890 -0.000) 14.890 3.529 ( 0.000 -6.517 -0.000) 6.517 3.786 ( 0.000 -0.561 -0.000) 0.561 3.989 ( 0.000 -0.220 -0.000) 0.220 4.261 ( -0.000 5.871 0.000) 5.871 14.342 ( 0.000 -0.396 -0.000) 0.396 ======================= Grid point 325 (150/156) ======================= q-point: (-0.37 -0.47 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( -17.771 -0.000 -6.331) 18.865 1.618 ( -2.077 -0.000 -8.378) 8.631 1.913 ( 0.432 0.000 1.304) 1.374 2.125 ( -3.353 0.000 3.581) 4.905 2.552 ( 4.628 0.000 -3.105) 5.573 2.962 ( 3.100 -0.000 -13.320) 13.676 3.048 ( 0.147 0.000 2.916) 2.920 3.413 ( -0.380 0.000 4.250) 4.267 3.801 ( -3.511 -0.000 -0.149) 3.514 4.000 ( -2.083 -0.000 -0.258) 2.099 4.459 ( 5.452 0.000 9.111) 10.618 14.331 ( 0.217 0.000 0.111) 0.243 ======================= Grid point 335 (151/156) ======================= q-point: ( 0.48 0.52 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( -17.769 3.337 0.000) 18.080 1.719 ( -1.716 -1.098 0.000) 2.037 1.857 ( 0.695 3.392 0.000) 3.462 2.105 ( -3.218 -1.619 0.000) 3.602 2.600 ( 4.749 -0.349 -0.000) 4.762 2.922 ( 2.689 6.733 0.000) 7.250 3.206 ( 1.905 -7.941 -0.000) 8.166 3.418 ( -0.913 -4.434 -0.000) 4.527 3.808 ( -3.321 -0.511 0.000) 3.360 4.009 ( -2.479 -0.618 0.000) 2.555 4.319 ( 4.628 3.658 -0.000) 5.899 14.333 ( 0.222 -0.260 -0.000) 0.341 ======================= Grid point 355 (152/156) ======================= q-point: (-0.40 -0.60 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( -21.103 -0.000 0.000) 21.103 1.759 ( -3.451 -0.000 0.000) 3.451 1.904 ( -1.341 -0.000 0.000) 1.341 2.139 ( -1.380 -0.000 0.000) 1.380 2.425 ( 9.860 0.000 -0.000) 9.860 2.996 ( 6.396 0.000 -0.000) 6.396 3.024 ( -0.492 -0.000 0.000) 0.492 3.400 ( -2.066 -0.000 0.000) 2.066 3.889 ( -4.879 -0.000 0.000) 4.879 4.065 ( -3.948 -0.000 0.000) 3.948 4.228 ( 7.670 0.000 -0.000) 7.670 14.324 ( 0.321 0.000 -0.000) 0.321 ======================= Grid point 372 (153/156) ======================= q-point: (-0.42 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( -0.000 -0.000 -5.992) 5.992 1.596 ( -0.000 -0.000 -8.473) 8.473 1.924 ( 0.000 0.000 1.439) 1.439 2.083 ( 0.000 0.000 3.147) 3.147 2.599 ( -0.000 -0.000 -3.826) 3.826 2.995 ( -0.000 -0.000 -14.134) 14.134 3.050 ( 0.000 0.000 3.068) 3.068 3.410 ( 0.000 0.000 4.924) 4.924 3.763 ( -0.000 -0.000 -0.323) 0.323 3.978 ( -0.000 -0.000 -0.233) 0.233 4.516 ( 0.000 0.000 9.636) 9.636 14.333 ( 0.000 0.000 0.116) 0.116 ======================= Grid point 383 (154/156) ======================= q-point: ( 0.43 0.57 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -0.000 2.811 0.000) 2.811 1.701 ( 0.000 -1.169 -0.000) 1.169 1.870 ( -0.000 2.910 0.000) 2.910 2.064 ( 0.000 -1.391 -0.000) 1.391 2.648 ( -0.000 0.625 0.000) 0.625 2.952 ( -0.000 5.279 0.000) 5.279 3.227 ( 0.000 -7.431 -0.000) 7.431 3.408 ( 0.000 -4.583 -0.000) 4.583 3.773 ( 0.000 -0.568 -0.000) 0.568 3.983 ( 0.000 -0.240 -0.000) 0.240 4.368 ( -0.000 3.902 0.000) 3.902 14.335 ( 0.000 -0.270 -0.000) 0.270 ======================= Grid point 404 (155/156) ======================= q-point: (-0.45 -0.55 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -18.316 -0.000 0.000) 18.316 1.703 ( -1.998 -0.000 0.000) 1.998 1.897 ( 0.442 0.000 -0.000) 0.442 2.087 ( -3.006 -0.000 0.000) 3.006 2.580 ( 5.318 0.000 -0.000) 5.318 3.022 ( 0.094 0.000 -0.000) 0.094 3.105 ( 4.042 0.000 -0.000) 4.042 3.368 ( -1.077 -0.000 0.000) 1.077 3.802 ( -3.377 -0.000 0.000) 3.377 4.003 ( -2.165 -0.000 0.000) 2.165 4.359 ( 4.882 0.000 -0.000) 4.882 14.330 ( 0.211 0.000 -0.000) 0.211 ======================= Grid point 451 (156/156) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 0.000 0.000 0.000) 0.000 1.682 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 2.049 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.766 ( 0.000 0.000 0.000) 0.000 3.981 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 14.332 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/10080 10.0 210.592 186.477 208.980 0.000 -0.000 -0.000 3/10080 20.0 91.193 50.639 60.289 0.000 -0.000 -0.000 3/10080 30.0 44.627 22.369 26.346 0.000 -0.000 -0.000 3/10080 40.0 27.395 13.312 15.452 0.000 -0.000 -0.000 3/10080 50.0 19.395 9.647 10.701 0.000 -0.000 -0.000 3/10080 60.0 14.968 9.480 8.160 0.000 -0.000 -0.000 3/10080 70.0 12.199 14.612 6.604 0.000 -0.000 -0.000 3/10080 80.0 10.314 27.931 5.558 0.000 -0.000 -0.000 3/10080 90.0 8.947 51.608 4.807 0.000 -0.000 -0.000 3/10080 100.0 7.911 86.287 4.241 0.000 -0.000 -0.000 3/10080 110.0 7.096 131.160 3.799 0.000 -0.000 -0.000 3/10080 120.0 6.439 184.470 3.443 0.000 -0.000 -0.000 3/10080 130.0 5.896 244.042 3.150 0.000 -0.000 -0.000 3/10080 140.0 5.440 307.696 2.904 0.000 -0.000 -0.000 3/10080 150.0 5.051 373.481 2.695 0.000 -0.000 -0.000 3/10080 160.0 4.716 439.785 2.515 0.000 -0.000 -0.000 3/10080 170.0 4.423 505.349 2.358 0.000 -0.000 -0.000 3/10080 180.0 4.165 569.249 2.219 0.000 -0.000 -0.000 3/10080 190.0 3.936 630.838 2.097 0.000 -0.000 -0.000 3/10080 200.0 3.732 689.697 1.987 0.000 -0.000 -0.000 3/10080 210.0 3.548 745.583 1.889 0.000 -0.000 -0.000 3/10080 220.0 3.381 798.386 1.800 0.000 -0.000 -0.000 3/10080 230.0 3.230 848.091 1.719 0.000 -0.000 -0.000 3/10080 240.0 3.092 894.751 1.645 0.000 -0.000 -0.000 3/10080 250.0 2.965 938.466 1.578 0.000 -0.000 -0.000 3/10080 260.0 2.848 979.365 1.515 0.000 -0.000 -0.000 3/10080 270.0 2.741 1017.596 1.458 0.000 -0.000 -0.000 3/10080 280.0 2.641 1053.313 1.405 0.000 -0.000 -0.000 3/10080 290.0 2.548 1086.676 1.355 0.000 -0.000 -0.000 3/10080 300.0 2.462 1117.839 1.309 0.000 -0.000 -0.000 3/10080 310.0 2.381 1146.955 1.266 0.000 -0.000 -0.000 3/10080 320.0 2.306 1174.169 1.226 0.000 -0.000 -0.000 3/10080 330.0 2.235 1199.617 1.188 0.000 -0.000 -0.000 3/10080 340.0 2.168 1223.428 1.153 0.000 -0.000 -0.000 3/10080 350.0 2.106 1245.723 1.119 0.000 -0.000 -0.000 3/10080 360.0 2.046 1266.613 1.088 0.000 -0.000 -0.000 3/10080 370.0 1.991 1286.202 1.058 0.000 -0.000 -0.000 3/10080 380.0 1.938 1304.586 1.030 0.000 -0.000 -0.000 3/10080 390.0 1.888 1321.853 1.003 0.000 -0.000 -0.000 3/10080 400.0 1.840 1338.085 0.978 0.000 -0.000 -0.000 3/10080 410.0 1.795 1353.357 0.954 0.000 -0.000 -0.000 3/10080 420.0 1.752 1367.738 0.931 0.000 -0.000 -0.000 3/10080 430.0 1.711 1381.292 0.909 0.000 -0.000 -0.000 3/10080 440.0 1.671 1394.077 0.888 0.000 -0.000 -0.000 3/10080 450.0 1.634 1406.147 0.868 0.000 -0.000 -0.000 3/10080 460.0 1.598 1417.551 0.849 0.000 -0.000 -0.000 3/10080 470.0 1.564 1428.335 0.831 0.000 -0.000 -0.000 3/10080 480.0 1.531 1438.542 0.814 0.000 -0.000 -0.000 3/10080 490.0 1.500 1448.209 0.797 0.000 -0.000 -0.000 3/10080 500.0 1.470 1457.374 0.781 0.000 -0.000 -0.000 3/10080 510.0 1.441 1466.068 0.766 0.000 -0.000 -0.000 3/10080 520.0 1.413 1474.321 0.751 0.000 -0.000 -0.000 3/10080 530.0 1.386 1482.163 0.737 0.000 -0.000 -0.000 3/10080 540.0 1.360 1489.620 0.723 0.000 -0.000 -0.000 3/10080 550.0 1.336 1496.714 0.710 0.000 -0.000 -0.000 3/10080 560.0 1.312 1503.469 0.697 0.000 -0.000 -0.000 3/10080 570.0 1.289 1509.905 0.685 0.000 -0.000 -0.000 3/10080 580.0 1.266 1516.042 0.673 0.000 -0.000 -0.000 3/10080 590.0 1.245 1521.897 0.661 0.000 -0.000 -0.000 3/10080 600.0 1.224 1527.486 0.650 0.000 -0.000 -0.000 3/10080 610.0 1.204 1532.826 0.640 0.000 -0.000 -0.000 3/10080 620.0 1.184 1537.930 0.629 0.000 -0.000 -0.000 3/10080 630.0 1.165 1542.812 0.619 0.000 -0.000 -0.000 3/10080 640.0 1.147 1547.484 0.609 0.000 -0.000 -0.000 3/10080 650.0 1.130 1551.957 0.600 0.000 -0.000 -0.000 3/10080 660.0 1.112 1556.244 0.591 0.000 -0.000 -0.000 3/10080 670.0 1.096 1560.353 0.582 0.000 -0.000 -0.000 3/10080 680.0 1.080 1564.294 0.573 0.000 -0.000 -0.000 3/10080 690.0 1.064 1568.076 0.565 0.000 -0.000 -0.000 3/10080 700.0 1.049 1571.707 0.557 0.000 -0.000 -0.000 3/10080 710.0 1.034 1575.196 0.549 0.000 -0.000 -0.000 3/10080 720.0 1.020 1578.549 0.542 0.000 -0.000 -0.000 3/10080 730.0 1.006 1581.773 0.534 0.000 -0.000 -0.000 3/10080 740.0 0.992 1584.874 0.527 0.000 -0.000 -0.000 3/10080 750.0 0.979 1587.859 0.520 0.000 -0.000 -0.000 3/10080 760.0 0.966 1590.733 0.513 0.000 -0.000 -0.000 3/10080 770.0 0.953 1593.502 0.506 0.000 -0.000 -0.000 3/10080 780.0 0.941 1596.170 0.500 0.000 -0.000 -0.000 3/10080 790.0 0.929 1598.743 0.493 0.000 -0.000 -0.000 3/10080 800.0 0.917 1601.225 0.487 0.000 -0.000 -0.000 3/10080 810.0 0.906 1603.619 0.481 0.000 -0.000 -0.000 3/10080 820.0 0.895 1605.931 0.475 0.000 -0.000 -0.000 3/10080 830.0 0.884 1608.163 0.470 0.000 -0.000 -0.000 3/10080 840.0 0.874 1610.319 0.464 0.000 -0.000 -0.000 3/10080 850.0 0.863 1612.403 0.459 0.000 -0.000 -0.000 3/10080 860.0 0.853 1614.418 0.453 0.000 -0.000 -0.000 3/10080 870.0 0.844 1616.366 0.448 0.000 -0.000 -0.000 3/10080 880.0 0.834 1618.251 0.443 0.000 -0.000 -0.000 3/10080 890.0 0.825 1620.075 0.438 0.000 -0.000 -0.000 3/10080 900.0 0.815 1621.842 0.433 0.000 -0.000 -0.000 3/10080 910.0 0.806 1623.552 0.428 0.000 -0.000 -0.000 3/10080 920.0 0.798 1625.209 0.424 0.000 -0.000 -0.000 3/10080 930.0 0.789 1626.815 0.419 0.000 -0.000 -0.000 3/10080 940.0 0.781 1628.371 0.415 0.000 -0.000 -0.000 3/10080 950.0 0.772 1629.880 0.410 0.000 -0.000 -0.000 3/10080 960.0 0.764 1631.344 0.406 0.000 -0.000 -0.000 3/10080 970.0 0.757 1632.765 0.402 0.000 -0.000 -0.000 3/10080 980.0 0.749 1634.143 0.398 0.000 -0.000 -0.000 3/10080 990.0 0.741 1635.481 0.394 0.000 -0.000 -0.000 3/10080 1000.0 0.734 1636.781 0.390 0.000 -0.000 -0.000 3/10080 Thermal conductivity related properties were written into "kappa-m12420.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:53:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|