----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:35:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 -2.107097945000000 2.984410350000000 3.545239420000000 b 2.107097945000000 -2.984410350000000 3.545239420000000 c 2.107097945000000 2.984410350000000 -3.545239420000000 Atomic positions (fractional): *1 O 0.87404773627365 0.00000000000000 0.87404773627365 15.999 2 O 0.12595226372634 0.00000000000000 0.12595226372634 15.999 *3 Rb 0.75694339384346 0.25694339384346 0.50000000000000 85.468 4 Rb 0.24305660615654 0.74305660615654 0.50000000000000 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.214195890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.968820699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.090478839999999 Atomic positions (fractional): *1 O 0.00000000000000 0.87404773627365 0.00000000000000 15.999 > 1 2 O 0.00000000000000 0.12595226372634 0.00000000000000 15.999 > 2 3 O 0.50000000000000 0.37404773627366 0.50000000000000 15.999 > 1 4 O 0.50000000000000 0.62595226372635 0.50000000000000 15.999 > 2 *5 Rb 0.00000000000000 0.50000000000000 0.25694339384346 85.468 > 3 6 Rb 0.00000000000000 0.50000000000000 0.74305660615654 85.468 > 4 7 Rb 0.50000000000000 0.00000000000000 0.75694339384346 85.468 > 3 8 Rb 0.50000000000000 0.00000000000000 0.24305660615654 85.468 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.642587670000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.906462099999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.180957679999999 Atomic positions (fractional): *1 O 0.00000000000000 0.29134924542455 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.29134924542455 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.29134924542455 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.62468257875788 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.62468257875788 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.62468257875788 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.95801591209122 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.95801591209122 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.95801591209122 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.29134924542455 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.29134924542455 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.29134924542455 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.62468257875788 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.62468257875788 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.62468257875788 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.95801591209122 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.95801591209122 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.95801591209122 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.04198408790878 0.00000000000000 15.999 > 2 20 O 0.33333333333333 0.04198408790878 0.00000000000000 15.999 > 2 21 O 0.66666666666667 0.04198408790878 0.00000000000000 15.999 > 2 22 O 0.00000000000000 0.37531742124211 0.00000000000000 15.999 > 2 23 O 0.33333333333333 0.37531742124211 0.00000000000000 15.999 > 2 24 O 0.66666666666667 0.37531742124211 0.00000000000000 15.999 > 2 25 O 0.00000000000000 0.70865075457545 0.00000000000000 15.999 > 2 26 O 0.33333333333333 0.70865075457545 0.00000000000000 15.999 > 2 27 O 0.66666666666667 0.70865075457545 0.00000000000000 15.999 > 2 28 O 0.00000000000000 0.04198408790878 0.50000000000000 15.999 > 2 29 O 0.33333333333333 0.04198408790878 0.50000000000000 15.999 > 2 30 O 0.66666666666667 0.04198408790878 0.50000000000000 15.999 > 2 31 O 0.00000000000000 0.37531742124211 0.50000000000000 15.999 > 2 32 O 0.33333333333333 0.37531742124211 0.50000000000000 15.999 > 2 33 O 0.66666666666667 0.37531742124211 0.50000000000000 15.999 > 2 34 O 0.00000000000000 0.70865075457545 0.50000000000000 15.999 > 2 35 O 0.33333333333333 0.70865075457545 0.50000000000000 15.999 > 2 36 O 0.66666666666667 0.70865075457545 0.50000000000000 15.999 > 2 37 O 0.16666666666667 0.12468257875788 0.25000000000000 15.999 > 1 38 O 0.50000000000000 0.12468257875788 0.25000000000000 15.999 > 1 39 O 0.83333333333333 0.12468257875788 0.25000000000000 15.999 > 1 40 O 0.16666666666667 0.45801591209122 0.25000000000000 15.999 > 1 41 O 0.50000000000000 0.45801591209122 0.25000000000000 15.999 > 1 42 O 0.83333333333333 0.45801591209122 0.25000000000000 15.999 > 1 43 O 0.16666666666667 0.79134924542455 0.25000000000000 15.999 > 1 44 O 0.50000000000000 0.79134924542455 0.25000000000000 15.999 > 1 45 O 0.83333333333333 0.79134924542455 0.25000000000000 15.999 > 1 46 O 0.16666666666667 0.12468257875788 0.75000000000000 15.999 > 1 47 O 0.50000000000000 0.12468257875788 0.75000000000000 15.999 > 1 48 O 0.83333333333333 0.12468257875788 0.75000000000000 15.999 > 1 49 O 0.16666666666667 0.45801591209122 0.75000000000000 15.999 > 1 50 O 0.50000000000000 0.45801591209122 0.75000000000000 15.999 > 1 51 O 0.83333333333333 0.45801591209122 0.75000000000000 15.999 > 1 52 O 0.16666666666667 0.79134924542455 0.75000000000000 15.999 > 1 53 O 0.50000000000000 0.79134924542455 0.75000000000000 15.999 > 1 54 O 0.83333333333333 0.79134924542455 0.75000000000000 15.999 > 1 55 O 0.16666666666667 0.20865075457545 0.25000000000000 15.999 > 2 56 O 0.50000000000000 0.20865075457545 0.25000000000000 15.999 > 2 57 O 0.83333333333333 0.20865075457545 0.25000000000000 15.999 > 2 58 O 0.16666666666667 0.54198408790878 0.25000000000000 15.999 > 2 59 O 0.50000000000000 0.54198408790878 0.25000000000000 15.999 > 2 60 O 0.83333333333333 0.54198408790878 0.25000000000000 15.999 > 2 61 O 0.16666666666667 0.87531742124211 0.25000000000000 15.999 > 2 62 O 0.50000000000000 0.87531742124211 0.25000000000000 15.999 > 2 63 O 0.83333333333333 0.87531742124211 0.25000000000000 15.999 > 2 64 O 0.16666666666667 0.20865075457545 0.75000000000000 15.999 > 2 65 O 0.50000000000000 0.20865075457545 0.75000000000000 15.999 > 2 66 O 0.83333333333333 0.20865075457545 0.75000000000000 15.999 > 2 67 O 0.16666666666667 0.54198408790878 0.75000000000000 15.999 > 2 68 O 0.50000000000000 0.54198408790878 0.75000000000000 15.999 > 2 69 O 0.83333333333333 0.54198408790878 0.75000000000000 15.999 > 2 70 O 0.16666666666667 0.87531742124211 0.75000000000000 15.999 > 2 71 O 0.50000000000000 0.87531742124211 0.75000000000000 15.999 > 2 72 O 0.83333333333333 0.87531742124211 0.75000000000000 15.999 > 2 *73 Rb 0.00000000000000 0.16666666666667 0.12847169692173 85.468 > 3 74 Rb 0.33333333333333 0.16666666666667 0.12847169692173 85.468 > 3 75 Rb 0.66666666666667 0.16666666666667 0.12847169692173 85.468 > 3 76 Rb 0.00000000000000 0.50000000000000 0.12847169692173 85.468 > 3 77 Rb 0.33333333333333 0.50000000000000 0.12847169692173 85.468 > 3 78 Rb 0.66666666666667 0.50000000000000 0.12847169692173 85.468 > 3 79 Rb 0.00000000000000 0.83333333333333 0.12847169692173 85.468 > 3 80 Rb 0.33333333333333 0.83333333333333 0.12847169692173 85.468 > 3 81 Rb 0.66666666666667 0.83333333333333 0.12847169692173 85.468 > 3 82 Rb 0.00000000000000 0.16666666666667 0.62847169692173 85.468 > 3 83 Rb 0.33333333333333 0.16666666666667 0.62847169692173 85.468 > 3 84 Rb 0.66666666666667 0.16666666666667 0.62847169692173 85.468 > 3 85 Rb 0.00000000000000 0.50000000000000 0.62847169692173 85.468 > 3 86 Rb 0.33333333333333 0.50000000000000 0.62847169692173 85.468 > 3 87 Rb 0.66666666666667 0.50000000000000 0.62847169692173 85.468 > 3 88 Rb 0.00000000000000 0.83333333333333 0.62847169692173 85.468 > 3 89 Rb 0.33333333333333 0.83333333333333 0.62847169692173 85.468 > 3 90 Rb 0.66666666666667 0.83333333333333 0.62847169692173 85.468 > 3 91 Rb 0.00000000000000 0.16666666666667 0.37152830307827 85.468 > 4 92 Rb 0.33333333333333 0.16666666666667 0.37152830307827 85.468 > 4 93 Rb 0.66666666666667 0.16666666666667 0.37152830307827 85.468 > 4 94 Rb 0.00000000000000 0.50000000000000 0.37152830307827 85.468 > 4 95 Rb 0.33333333333333 0.50000000000000 0.37152830307827 85.468 > 4 96 Rb 0.66666666666667 0.50000000000000 0.37152830307827 85.468 > 4 97 Rb 0.00000000000000 0.83333333333333 0.37152830307827 85.468 > 4 98 Rb 0.33333333333333 0.83333333333333 0.37152830307827 85.468 > 4 99 Rb 0.66666666666667 0.83333333333333 0.37152830307827 85.468 > 4 100 Rb 0.00000000000000 0.16666666666667 0.87152830307827 85.468 > 4 101 Rb 0.33333333333333 0.16666666666667 0.87152830307827 85.468 > 4 102 Rb 0.66666666666667 0.16666666666667 0.87152830307827 85.468 > 4 103 Rb 0.00000000000000 0.50000000000000 0.87152830307827 85.468 > 4 104 Rb 0.33333333333333 0.50000000000000 0.87152830307827 85.468 > 4 105 Rb 0.66666666666667 0.50000000000000 0.87152830307827 85.468 > 4 106 Rb 0.00000000000000 0.83333333333333 0.87152830307827 85.468 > 4 107 Rb 0.33333333333333 0.83333333333333 0.87152830307827 85.468 > 4 108 Rb 0.66666666666667 0.83333333333333 0.87152830307827 85.468 > 4 109 Rb 0.16666666666667 0.00000000000000 0.37847169692173 85.468 > 3 110 Rb 0.50000000000000 0.00000000000000 0.37847169692173 85.468 > 3 111 Rb 0.83333333333333 0.00000000000000 0.37847169692173 85.468 > 3 112 Rb 0.16666666666667 0.33333333333333 0.37847169692173 85.468 > 3 113 Rb 0.50000000000000 0.33333333333333 0.37847169692173 85.468 > 3 114 Rb 0.83333333333333 0.33333333333333 0.37847169692173 85.468 > 3 115 Rb 0.16666666666667 0.66666666666667 0.37847169692173 85.468 > 3 116 Rb 0.50000000000000 0.66666666666667 0.37847169692173 85.468 > 3 117 Rb 0.83333333333333 0.66666666666667 0.37847169692173 85.468 > 3 118 Rb 0.16666666666667 0.00000000000000 0.87847169692173 85.468 > 3 119 Rb 0.50000000000000 0.00000000000000 0.87847169692173 85.468 > 3 120 Rb 0.83333333333333 0.00000000000000 0.87847169692173 85.468 > 3 121 Rb 0.16666666666667 0.33333333333333 0.87847169692173 85.468 > 3 122 Rb 0.50000000000000 0.33333333333333 0.87847169692173 85.468 > 3 123 Rb 0.83333333333333 0.33333333333333 0.87847169692173 85.468 > 3 124 Rb 0.16666666666667 0.66666666666667 0.87847169692173 85.468 > 3 125 Rb 0.50000000000000 0.66666666666667 0.87847169692173 85.468 > 3 126 Rb 0.83333333333333 0.66666666666667 0.87847169692173 85.468 > 3 127 Rb 0.16666666666667 0.00000000000000 0.12152830307827 85.468 > 4 128 Rb 0.50000000000000 0.00000000000000 0.12152830307827 85.468 > 4 129 Rb 0.83333333333333 0.00000000000000 0.12152830307827 85.468 > 4 130 Rb 0.16666666666667 0.33333333333333 0.12152830307827 85.468 > 4 131 Rb 0.50000000000000 0.33333333333333 0.12152830307827 85.468 > 4 132 Rb 0.83333333333333 0.33333333333333 0.12152830307827 85.468 > 4 133 Rb 0.16666666666667 0.66666666666667 0.12152830307827 85.468 > 4 134 Rb 0.50000000000000 0.66666666666667 0.12152830307827 85.468 > 4 135 Rb 0.83333333333333 0.66666666666667 0.12152830307827 85.468 > 4 136 Rb 0.16666666666667 0.00000000000000 0.62152830307827 85.468 > 4 137 Rb 0.50000000000000 0.00000000000000 0.62152830307827 85.468 > 4 138 Rb 0.83333333333333 0.00000000000000 0.62152830307827 85.468 > 4 139 Rb 0.16666666666667 0.33333333333333 0.62152830307827 85.468 > 4 140 Rb 0.50000000000000 0.33333333333333 0.62152830307827 85.468 > 4 141 Rb 0.83333333333333 0.33333333333333 0.62152830307827 85.468 > 4 142 Rb 0.16666666666667 0.66666666666667 0.62152830307827 85.468 > 4 143 Rb 0.50000000000000 0.66666666666667 0.62152830307827 85.468 > 4 144 Rb 0.83333333333333 0.66666666666667 0.62152830307827 85.468 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7611157 0.0000000 0.0000000 0.0000000 2.9110356 0.0000000 0.0000000 0.0000000 2.6791555 -------------------------- Born effective charges -------------------------- 1 O -1.2325558 0.0000000 0.0000000 0.0000000 -1.1541708 0.0000000 0.0000000 0.0000000 -1.1586209 2 O -1.2325558 0.0000000 0.0000000 0.0000000 -1.1541708 0.0000000 0.0000000 0.0000000 -1.1586209 3 Rb 1.2325558 0.0000000 0.0000000 0.0000000 1.1541708 0.0000000 0.0000000 0.0000000 1.1586209 4 Rb 1.2325558 0.0000000 0.0000000 0.0000000 1.1541708 0.0000000 0.0000000 0.0000000 1.1586209 ---------------------------------------------------------------------------- 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): 0.005 Solver_block: 80 / 80 - Time: 0.330 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.339 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:35:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:35:09]------------------------- 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 -2.107097945000000 2.984410350000000 3.545239420000000 b 2.107097945000000 -2.984410350000000 3.545239420000000 c 2.107097945000000 2.984410350000000 -3.545239420000000 Atomic positions (fractional): 1 O 0.87404773627365 0.00000000000000 0.87404773627365 15.999 2 O 0.12595226372634 0.00000000000000 0.12595226372634 15.999 3 Rb 0.75694339384346 0.25694339384346 0.50000000000000 85.468 4 Rb 0.24305660615654 0.74305660615654 0.50000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.642587670000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.906462099999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.180957679999999 Atomic positions (fractional): 1 O 0.00000000000000 0.29134924542455 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.29134924542455 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.29134924542455 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.62468257875788 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.62468257875788 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.62468257875788 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.95801591209122 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.95801591209122 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.95801591209122 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.29134924542455 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.29134924542455 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.29134924542455 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.62468257875788 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.62468257875788 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.62468257875788 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.95801591209122 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.95801591209122 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.95801591209122 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.04198408790878 0.00000000000000 15.999 > 19 20 O 0.33333333333333 0.04198408790878 0.00000000000000 15.999 > 19 21 O 0.66666666666667 0.04198408790878 0.00000000000000 15.999 > 19 22 O 0.00000000000000 0.37531742124211 0.00000000000000 15.999 > 19 23 O 0.33333333333333 0.37531742124211 0.00000000000000 15.999 > 19 24 O 0.66666666666667 0.37531742124211 0.00000000000000 15.999 > 19 25 O 0.00000000000000 0.70865075457545 0.00000000000000 15.999 > 19 26 O 0.33333333333333 0.70865075457545 0.00000000000000 15.999 > 19 27 O 0.66666666666667 0.70865075457545 0.00000000000000 15.999 > 19 28 O 0.00000000000000 0.04198408790878 0.50000000000000 15.999 > 19 29 O 0.33333333333333 0.04198408790878 0.50000000000000 15.999 > 19 30 O 0.66666666666667 0.04198408790878 0.50000000000000 15.999 > 19 31 O 0.00000000000000 0.37531742124211 0.50000000000000 15.999 > 19 32 O 0.33333333333333 0.37531742124211 0.50000000000000 15.999 > 19 33 O 0.66666666666667 0.37531742124211 0.50000000000000 15.999 > 19 34 O 0.00000000000000 0.70865075457545 0.50000000000000 15.999 > 19 35 O 0.33333333333333 0.70865075457545 0.50000000000000 15.999 > 19 36 O 0.66666666666667 0.70865075457545 0.50000000000000 15.999 > 19 37 O 0.16666666666667 0.12468257875788 0.25000000000000 15.999 > 1 38 O 0.50000000000000 0.12468257875788 0.25000000000000 15.999 > 1 39 O 0.83333333333333 0.12468257875788 0.25000000000000 15.999 > 1 40 O 0.16666666666667 0.45801591209122 0.25000000000000 15.999 > 1 41 O 0.50000000000000 0.45801591209122 0.25000000000000 15.999 > 1 42 O 0.83333333333333 0.45801591209122 0.25000000000000 15.999 > 1 43 O 0.16666666666667 0.79134924542455 0.25000000000000 15.999 > 1 44 O 0.50000000000000 0.79134924542455 0.25000000000000 15.999 > 1 45 O 0.83333333333333 0.79134924542455 0.25000000000000 15.999 > 1 46 O 0.16666666666667 0.12468257875788 0.75000000000000 15.999 > 1 47 O 0.50000000000000 0.12468257875788 0.75000000000000 15.999 > 1 48 O 0.83333333333333 0.12468257875788 0.75000000000000 15.999 > 1 49 O 0.16666666666667 0.45801591209122 0.75000000000000 15.999 > 1 50 O 0.50000000000000 0.45801591209122 0.75000000000000 15.999 > 1 51 O 0.83333333333333 0.45801591209122 0.75000000000000 15.999 > 1 52 O 0.16666666666667 0.79134924542455 0.75000000000000 15.999 > 1 53 O 0.50000000000000 0.79134924542455 0.75000000000000 15.999 > 1 54 O 0.83333333333333 0.79134924542455 0.75000000000000 15.999 > 1 55 O 0.16666666666667 0.20865075457545 0.25000000000000 15.999 > 19 56 O 0.50000000000000 0.20865075457545 0.25000000000000 15.999 > 19 57 O 0.83333333333333 0.20865075457545 0.25000000000000 15.999 > 19 58 O 0.16666666666667 0.54198408790878 0.25000000000000 15.999 > 19 59 O 0.50000000000000 0.54198408790878 0.25000000000000 15.999 > 19 60 O 0.83333333333333 0.54198408790878 0.25000000000000 15.999 > 19 61 O 0.16666666666667 0.87531742124211 0.25000000000000 15.999 > 19 62 O 0.50000000000000 0.87531742124211 0.25000000000000 15.999 > 19 63 O 0.83333333333333 0.87531742124211 0.25000000000000 15.999 > 19 64 O 0.16666666666667 0.20865075457545 0.75000000000000 15.999 > 19 65 O 0.50000000000000 0.20865075457545 0.75000000000000 15.999 > 19 66 O 0.83333333333333 0.20865075457545 0.75000000000000 15.999 > 19 67 O 0.16666666666667 0.54198408790878 0.75000000000000 15.999 > 19 68 O 0.50000000000000 0.54198408790878 0.75000000000000 15.999 > 19 69 O 0.83333333333333 0.54198408790878 0.75000000000000 15.999 > 19 70 O 0.16666666666667 0.87531742124211 0.75000000000000 15.999 > 19 71 O 0.50000000000000 0.87531742124211 0.75000000000000 15.999 > 19 72 O 0.83333333333333 0.87531742124211 0.75000000000000 15.999 > 19 73 Rb 0.00000000000000 0.16666666666667 0.12847169692173 85.468 > 73 74 Rb 0.33333333333333 0.16666666666667 0.12847169692173 85.468 > 73 75 Rb 0.66666666666667 0.16666666666667 0.12847169692173 85.468 > 73 76 Rb 0.00000000000000 0.50000000000000 0.12847169692173 85.468 > 73 77 Rb 0.33333333333333 0.50000000000000 0.12847169692173 85.468 > 73 78 Rb 0.66666666666667 0.50000000000000 0.12847169692173 85.468 > 73 79 Rb 0.00000000000000 0.83333333333333 0.12847169692173 85.468 > 73 80 Rb 0.33333333333333 0.83333333333333 0.12847169692173 85.468 > 73 81 Rb 0.66666666666667 0.83333333333333 0.12847169692173 85.468 > 73 82 Rb 0.00000000000000 0.16666666666667 0.62847169692173 85.468 > 73 83 Rb 0.33333333333333 0.16666666666667 0.62847169692173 85.468 > 73 84 Rb 0.66666666666667 0.16666666666667 0.62847169692173 85.468 > 73 85 Rb 0.00000000000000 0.50000000000000 0.62847169692173 85.468 > 73 86 Rb 0.33333333333333 0.50000000000000 0.62847169692173 85.468 > 73 87 Rb 0.66666666666667 0.50000000000000 0.62847169692173 85.468 > 73 88 Rb 0.00000000000000 0.83333333333333 0.62847169692173 85.468 > 73 89 Rb 0.33333333333333 0.83333333333333 0.62847169692173 85.468 > 73 90 Rb 0.66666666666667 0.83333333333333 0.62847169692173 85.468 > 73 91 Rb 0.00000000000000 0.16666666666667 0.37152830307827 85.468 > 91 92 Rb 0.33333333333333 0.16666666666667 0.37152830307827 85.468 > 91 93 Rb 0.66666666666667 0.16666666666667 0.37152830307827 85.468 > 91 94 Rb 0.00000000000000 0.50000000000000 0.37152830307827 85.468 > 91 95 Rb 0.33333333333333 0.50000000000000 0.37152830307827 85.468 > 91 96 Rb 0.66666666666667 0.50000000000000 0.37152830307827 85.468 > 91 97 Rb 0.00000000000000 0.83333333333333 0.37152830307827 85.468 > 91 98 Rb 0.33333333333333 0.83333333333333 0.37152830307827 85.468 > 91 99 Rb 0.66666666666667 0.83333333333333 0.37152830307827 85.468 > 91 100 Rb 0.00000000000000 0.16666666666667 0.87152830307827 85.468 > 91 101 Rb 0.33333333333333 0.16666666666667 0.87152830307827 85.468 > 91 102 Rb 0.66666666666667 0.16666666666667 0.87152830307827 85.468 > 91 103 Rb 0.00000000000000 0.50000000000000 0.87152830307827 85.468 > 91 104 Rb 0.33333333333333 0.50000000000000 0.87152830307827 85.468 > 91 105 Rb 0.66666666666667 0.50000000000000 0.87152830307827 85.468 > 91 106 Rb 0.00000000000000 0.83333333333333 0.87152830307827 85.468 > 91 107 Rb 0.33333333333333 0.83333333333333 0.87152830307827 85.468 > 91 108 Rb 0.66666666666667 0.83333333333333 0.87152830307827 85.468 > 91 109 Rb 0.16666666666667 0.00000000000000 0.37847169692173 85.468 > 73 110 Rb 0.50000000000000 0.00000000000000 0.37847169692173 85.468 > 73 111 Rb 0.83333333333333 0.00000000000000 0.37847169692173 85.468 > 73 112 Rb 0.16666666666667 0.33333333333333 0.37847169692173 85.468 > 73 113 Rb 0.50000000000000 0.33333333333333 0.37847169692173 85.468 > 73 114 Rb 0.83333333333333 0.33333333333333 0.37847169692173 85.468 > 73 115 Rb 0.16666666666667 0.66666666666667 0.37847169692173 85.468 > 73 116 Rb 0.50000000000000 0.66666666666667 0.37847169692173 85.468 > 73 117 Rb 0.83333333333333 0.66666666666667 0.37847169692173 85.468 > 73 118 Rb 0.16666666666667 0.00000000000000 0.87847169692173 85.468 > 73 119 Rb 0.50000000000000 0.00000000000000 0.87847169692173 85.468 > 73 120 Rb 0.83333333333333 0.00000000000000 0.87847169692173 85.468 > 73 121 Rb 0.16666666666667 0.33333333333333 0.87847169692173 85.468 > 73 122 Rb 0.50000000000000 0.33333333333333 0.87847169692173 85.468 > 73 123 Rb 0.83333333333333 0.33333333333333 0.87847169692173 85.468 > 73 124 Rb 0.16666666666667 0.66666666666667 0.87847169692173 85.468 > 73 125 Rb 0.50000000000000 0.66666666666667 0.87847169692173 85.468 > 73 126 Rb 0.83333333333333 0.66666666666667 0.87847169692173 85.468 > 73 127 Rb 0.16666666666667 0.00000000000000 0.12152830307827 85.468 > 91 128 Rb 0.50000000000000 0.00000000000000 0.12152830307827 85.468 > 91 129 Rb 0.83333333333333 0.00000000000000 0.12152830307827 85.468 > 91 130 Rb 0.16666666666667 0.33333333333333 0.12152830307827 85.468 > 91 131 Rb 0.50000000000000 0.33333333333333 0.12152830307827 85.468 > 91 132 Rb 0.83333333333333 0.33333333333333 0.12152830307827 85.468 > 91 133 Rb 0.16666666666667 0.66666666666667 0.12152830307827 85.468 > 91 134 Rb 0.50000000000000 0.66666666666667 0.12152830307827 85.468 > 91 135 Rb 0.83333333333333 0.66666666666667 0.12152830307827 85.468 > 91 136 Rb 0.16666666666667 0.00000000000000 0.62152830307827 85.468 > 91 137 Rb 0.50000000000000 0.00000000000000 0.62152830307827 85.468 > 91 138 Rb 0.83333333333333 0.00000000000000 0.62152830307827 85.468 > 91 139 Rb 0.16666666666667 0.33333333333333 0.62152830307827 85.468 > 91 140 Rb 0.50000000000000 0.33333333333333 0.62152830307827 85.468 > 91 141 Rb 0.83333333333333 0.33333333333333 0.62152830307827 85.468 > 91 142 Rb 0.16666666666667 0.66666666666667 0.62152830307827 85.468 > 91 143 Rb 0.50000000000000 0.66666666666667 0.62152830307827 85.468 > 91 144 Rb 0.83333333333333 0.66666666666667 0.62152830307827 85.468 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7611157 0.0000000 0.0000000 0.0000000 2.9110356 0.0000000 0.0000000 0.0000000 2.6791555 -------------------------- Born effective charges -------------------------- 1 O -1.2325558 0.0000000 0.0000000 0.0000000 -1.1541708 0.0000000 0.0000000 0.0000000 -1.1586209 2 O -1.2325558 0.0000000 0.0000000 0.0000000 -1.1541708 0.0000000 0.0000000 0.0000000 -1.1586209 3 Rb 1.2325558 0.0000000 0.0000000 0.0000000 1.1541708 0.0000000 0.0000000 0.0000000 1.1586209 4 Rb 1.2325558 0.0000000 0.0000000 0.0000000 1.1541708 0.0000000 0.0000000 0.0000000 1.1586209 ---------------------------------------------------------------------------- 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 2026-01-07 22:35:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:35:17]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 -2.107097945000000 2.984410350000000 3.545239420000000 b 2.107097945000000 -2.984410350000000 3.545239420000000 c 2.107097945000000 2.984410350000000 -3.545239420000000 Atomic positions (fractional): 1 O 0.87404773627365 0.00000000000000 0.87404773627365 15.999 2 O 0.12595226372634 0.00000000000000 0.12595226372634 15.999 3 Rb 0.75694339384346 0.25694339384346 0.50000000000000 85.468 4 Rb 0.24305660615654 0.74305660615654 0.50000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.642587670000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.906462099999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.180957679999999 Atomic positions (fractional): 1 O 0.00000000000000 0.29134924542455 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.29134924542455 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.29134924542455 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.62468257875788 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.62468257875788 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.62468257875788 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.95801591209122 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.95801591209122 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.95801591209122 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.29134924542455 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.29134924542455 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.29134924542455 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.62468257875788 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.62468257875788 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.62468257875788 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.95801591209122 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.95801591209122 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.95801591209122 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.04198408790878 0.00000000000000 15.999 > 19 20 O 0.33333333333333 0.04198408790878 0.00000000000000 15.999 > 19 21 O 0.66666666666667 0.04198408790878 0.00000000000000 15.999 > 19 22 O 0.00000000000000 0.37531742124211 0.00000000000000 15.999 > 19 23 O 0.33333333333333 0.37531742124211 0.00000000000000 15.999 > 19 24 O 0.66666666666667 0.37531742124211 0.00000000000000 15.999 > 19 25 O 0.00000000000000 0.70865075457545 0.00000000000000 15.999 > 19 26 O 0.33333333333333 0.70865075457545 0.00000000000000 15.999 > 19 27 O 0.66666666666667 0.70865075457545 0.00000000000000 15.999 > 19 28 O 0.00000000000000 0.04198408790878 0.50000000000000 15.999 > 19 29 O 0.33333333333333 0.04198408790878 0.50000000000000 15.999 > 19 30 O 0.66666666666667 0.04198408790878 0.50000000000000 15.999 > 19 31 O 0.00000000000000 0.37531742124211 0.50000000000000 15.999 > 19 32 O 0.33333333333333 0.37531742124211 0.50000000000000 15.999 > 19 33 O 0.66666666666667 0.37531742124211 0.50000000000000 15.999 > 19 34 O 0.00000000000000 0.70865075457545 0.50000000000000 15.999 > 19 35 O 0.33333333333333 0.70865075457545 0.50000000000000 15.999 > 19 36 O 0.66666666666667 0.70865075457545 0.50000000000000 15.999 > 19 37 O 0.16666666666667 0.12468257875788 0.25000000000000 15.999 > 1 38 O 0.50000000000000 0.12468257875788 0.25000000000000 15.999 > 1 39 O 0.83333333333333 0.12468257875788 0.25000000000000 15.999 > 1 40 O 0.16666666666667 0.45801591209122 0.25000000000000 15.999 > 1 41 O 0.50000000000000 0.45801591209122 0.25000000000000 15.999 > 1 42 O 0.83333333333333 0.45801591209122 0.25000000000000 15.999 > 1 43 O 0.16666666666667 0.79134924542455 0.25000000000000 15.999 > 1 44 O 0.50000000000000 0.79134924542455 0.25000000000000 15.999 > 1 45 O 0.83333333333333 0.79134924542455 0.25000000000000 15.999 > 1 46 O 0.16666666666667 0.12468257875788 0.75000000000000 15.999 > 1 47 O 0.50000000000000 0.12468257875788 0.75000000000000 15.999 > 1 48 O 0.83333333333333 0.12468257875788 0.75000000000000 15.999 > 1 49 O 0.16666666666667 0.45801591209122 0.75000000000000 15.999 > 1 50 O 0.50000000000000 0.45801591209122 0.75000000000000 15.999 > 1 51 O 0.83333333333333 0.45801591209122 0.75000000000000 15.999 > 1 52 O 0.16666666666667 0.79134924542455 0.75000000000000 15.999 > 1 53 O 0.50000000000000 0.79134924542455 0.75000000000000 15.999 > 1 54 O 0.83333333333333 0.79134924542455 0.75000000000000 15.999 > 1 55 O 0.16666666666667 0.20865075457545 0.25000000000000 15.999 > 19 56 O 0.50000000000000 0.20865075457545 0.25000000000000 15.999 > 19 57 O 0.83333333333333 0.20865075457545 0.25000000000000 15.999 > 19 58 O 0.16666666666667 0.54198408790878 0.25000000000000 15.999 > 19 59 O 0.50000000000000 0.54198408790878 0.25000000000000 15.999 > 19 60 O 0.83333333333333 0.54198408790878 0.25000000000000 15.999 > 19 61 O 0.16666666666667 0.87531742124211 0.25000000000000 15.999 > 19 62 O 0.50000000000000 0.87531742124211 0.25000000000000 15.999 > 19 63 O 0.83333333333333 0.87531742124211 0.25000000000000 15.999 > 19 64 O 0.16666666666667 0.20865075457545 0.75000000000000 15.999 > 19 65 O 0.50000000000000 0.20865075457545 0.75000000000000 15.999 > 19 66 O 0.83333333333333 0.20865075457545 0.75000000000000 15.999 > 19 67 O 0.16666666666667 0.54198408790878 0.75000000000000 15.999 > 19 68 O 0.50000000000000 0.54198408790878 0.75000000000000 15.999 > 19 69 O 0.83333333333333 0.54198408790878 0.75000000000000 15.999 > 19 70 O 0.16666666666667 0.87531742124211 0.75000000000000 15.999 > 19 71 O 0.50000000000000 0.87531742124211 0.75000000000000 15.999 > 19 72 O 0.83333333333333 0.87531742124211 0.75000000000000 15.999 > 19 73 Rb 0.00000000000000 0.16666666666667 0.12847169692173 85.468 > 73 74 Rb 0.33333333333333 0.16666666666667 0.12847169692173 85.468 > 73 75 Rb 0.66666666666667 0.16666666666667 0.12847169692173 85.468 > 73 76 Rb 0.00000000000000 0.50000000000000 0.12847169692173 85.468 > 73 77 Rb 0.33333333333333 0.50000000000000 0.12847169692173 85.468 > 73 78 Rb 0.66666666666667 0.50000000000000 0.12847169692173 85.468 > 73 79 Rb 0.00000000000000 0.83333333333333 0.12847169692173 85.468 > 73 80 Rb 0.33333333333333 0.83333333333333 0.12847169692173 85.468 > 73 81 Rb 0.66666666666667 0.83333333333333 0.12847169692173 85.468 > 73 82 Rb 0.00000000000000 0.16666666666667 0.62847169692173 85.468 > 73 83 Rb 0.33333333333333 0.16666666666667 0.62847169692173 85.468 > 73 84 Rb 0.66666666666667 0.16666666666667 0.62847169692173 85.468 > 73 85 Rb 0.00000000000000 0.50000000000000 0.62847169692173 85.468 > 73 86 Rb 0.33333333333333 0.50000000000000 0.62847169692173 85.468 > 73 87 Rb 0.66666666666667 0.50000000000000 0.62847169692173 85.468 > 73 88 Rb 0.00000000000000 0.83333333333333 0.62847169692173 85.468 > 73 89 Rb 0.33333333333333 0.83333333333333 0.62847169692173 85.468 > 73 90 Rb 0.66666666666667 0.83333333333333 0.62847169692173 85.468 > 73 91 Rb 0.00000000000000 0.16666666666667 0.37152830307827 85.468 > 91 92 Rb 0.33333333333333 0.16666666666667 0.37152830307827 85.468 > 91 93 Rb 0.66666666666667 0.16666666666667 0.37152830307827 85.468 > 91 94 Rb 0.00000000000000 0.50000000000000 0.37152830307827 85.468 > 91 95 Rb 0.33333333333333 0.50000000000000 0.37152830307827 85.468 > 91 96 Rb 0.66666666666667 0.50000000000000 0.37152830307827 85.468 > 91 97 Rb 0.00000000000000 0.83333333333333 0.37152830307827 85.468 > 91 98 Rb 0.33333333333333 0.83333333333333 0.37152830307827 85.468 > 91 99 Rb 0.66666666666667 0.83333333333333 0.37152830307827 85.468 > 91 100 Rb 0.00000000000000 0.16666666666667 0.87152830307827 85.468 > 91 101 Rb 0.33333333333333 0.16666666666667 0.87152830307827 85.468 > 91 102 Rb 0.66666666666667 0.16666666666667 0.87152830307827 85.468 > 91 103 Rb 0.00000000000000 0.50000000000000 0.87152830307827 85.468 > 91 104 Rb 0.33333333333333 0.50000000000000 0.87152830307827 85.468 > 91 105 Rb 0.66666666666667 0.50000000000000 0.87152830307827 85.468 > 91 106 Rb 0.00000000000000 0.83333333333333 0.87152830307827 85.468 > 91 107 Rb 0.33333333333333 0.83333333333333 0.87152830307827 85.468 > 91 108 Rb 0.66666666666667 0.83333333333333 0.87152830307827 85.468 > 91 109 Rb 0.16666666666667 0.00000000000000 0.37847169692173 85.468 > 73 110 Rb 0.50000000000000 0.00000000000000 0.37847169692173 85.468 > 73 111 Rb 0.83333333333333 0.00000000000000 0.37847169692173 85.468 > 73 112 Rb 0.16666666666667 0.33333333333333 0.37847169692173 85.468 > 73 113 Rb 0.50000000000000 0.33333333333333 0.37847169692173 85.468 > 73 114 Rb 0.83333333333333 0.33333333333333 0.37847169692173 85.468 > 73 115 Rb 0.16666666666667 0.66666666666667 0.37847169692173 85.468 > 73 116 Rb 0.50000000000000 0.66666666666667 0.37847169692173 85.468 > 73 117 Rb 0.83333333333333 0.66666666666667 0.37847169692173 85.468 > 73 118 Rb 0.16666666666667 0.00000000000000 0.87847169692173 85.468 > 73 119 Rb 0.50000000000000 0.00000000000000 0.87847169692173 85.468 > 73 120 Rb 0.83333333333333 0.00000000000000 0.87847169692173 85.468 > 73 121 Rb 0.16666666666667 0.33333333333333 0.87847169692173 85.468 > 73 122 Rb 0.50000000000000 0.33333333333333 0.87847169692173 85.468 > 73 123 Rb 0.83333333333333 0.33333333333333 0.87847169692173 85.468 > 73 124 Rb 0.16666666666667 0.66666666666667 0.87847169692173 85.468 > 73 125 Rb 0.50000000000000 0.66666666666667 0.87847169692173 85.468 > 73 126 Rb 0.83333333333333 0.66666666666667 0.87847169692173 85.468 > 73 127 Rb 0.16666666666667 0.00000000000000 0.12152830307827 85.468 > 91 128 Rb 0.50000000000000 0.00000000000000 0.12152830307827 85.468 > 91 129 Rb 0.83333333333333 0.00000000000000 0.12152830307827 85.468 > 91 130 Rb 0.16666666666667 0.33333333333333 0.12152830307827 85.468 > 91 131 Rb 0.50000000000000 0.33333333333333 0.12152830307827 85.468 > 91 132 Rb 0.83333333333333 0.33333333333333 0.12152830307827 85.468 > 91 133 Rb 0.16666666666667 0.66666666666667 0.12152830307827 85.468 > 91 134 Rb 0.50000000000000 0.66666666666667 0.12152830307827 85.468 > 91 135 Rb 0.83333333333333 0.66666666666667 0.12152830307827 85.468 > 91 136 Rb 0.16666666666667 0.00000000000000 0.62152830307827 85.468 > 91 137 Rb 0.50000000000000 0.00000000000000 0.62152830307827 85.468 > 91 138 Rb 0.83333333333333 0.00000000000000 0.62152830307827 85.468 > 91 139 Rb 0.16666666666667 0.33333333333333 0.62152830307827 85.468 > 91 140 Rb 0.50000000000000 0.33333333333333 0.62152830307827 85.468 > 91 141 Rb 0.83333333333333 0.33333333333333 0.62152830307827 85.468 > 91 142 Rb 0.16666666666667 0.66666666666667 0.62152830307827 85.468 > 91 143 Rb 0.50000000000000 0.66666666666667 0.62152830307827 85.468 > 91 144 Rb 0.83333333333333 0.66666666666667 0.62152830307827 85.468 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.7611157 0.0000000 0.0000000 0.0000000 2.9110356 0.0000000 0.0000000 0.0000000 2.6791555 -------------------------- Born effective charges -------------------------- 1 O -1.2325558 0.0000000 0.0000000 0.0000000 -1.1541708 0.0000000 0.0000000 0.0000000 -1.1586209 2 O -1.2325558 0.0000000 0.0000000 0.0000000 -1.1541708 0.0000000 0.0000000 0.0000000 -1.1586209 3 Rb 1.2325558 0.0000000 0.0000000 0.0000000 1.1541708 0.0000000 0.0000000 0.0000000 1.1586209 4 Rb 1.2325558 0.0000000 0.0000000 0.0000000 1.1541708 0.0000000 0.0000000 0.0000000 1.1586209 ---------------------------------------------------------------------------- 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 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 4 336 ] Grid generation matrix: [ 0 12 12 ] [ 8 0 8 ] [ 7 7 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: 0.93, Number of G-points: 309, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/236) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 3.088 ( 0.000 0.000 0.000) 0.000 3.465 ( 0.000 0.000 0.000) 0.000 5.193 ( 0.000 0.000 0.000) 0.000 5.383 ( 0.000 0.000 0.000) 0.000 5.818 ( 0.000 0.000 0.000) 0.000 6.149 ( 0.000 0.000 0.000) 0.000 7.732 ( 0.000 0.000 0.000) 0.000 25.129 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/236) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 15.084 -7.379 -0.000) 16.793 1.344 ( 13.089 -12.316 -0.000) 17.972 2.399 ( 22.912 -17.815 -0.000) 29.024 2.545 ( -4.587 8.407 0.000) 9.577 3.047 ( -1.899 -0.376 0.000) 1.936 3.371 ( -1.721 0.313 0.000) 1.749 5.343 ( 4.368 -0.091 -0.000) 4.369 5.437 ( -8.246 -4.302 0.000) 9.301 5.633 ( -7.372 -3.653 0.000) 8.227 7.889 ( 3.516 -1.084 -0.000) 3.679 8.190 ( -0.617 14.275 -0.000) 14.288 25.088 ( -0.709 0.338 0.000) 0.785 ======================= Grid point 2 (3/236) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( -0.000 0.000 0.000) 0.000 2.210 ( -0.000 0.000 0.000) 0.000 2.258 ( -0.000 0.000 0.000) 0.000 2.725 ( -0.000 0.000 0.000) 0.000 2.993 ( -0.000 0.000 0.000) 0.000 3.829 ( -0.000 0.000 0.000) 0.000 5.157 ( -0.000 0.000 0.000) 0.000 5.409 ( -0.000 0.000 0.000) 0.000 5.573 ( -0.000 0.000 0.000) 0.000 7.802 ( -0.000 0.000 0.000) 0.000 8.002 ( -0.000 0.000 0.000) 0.000 25.054 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/236) ======================= q-point: ( 0.37 -0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -14.554 9.163 3.314) 17.515 1.361 ( -2.381 9.091 10.988) 14.458 2.370 ( 2.465 17.805 4.025) 18.420 2.680 ( -0.646 -0.097 4.513) 4.560 2.953 ( -2.835 -7.239 2.388) 8.133 3.448 ( 0.940 4.135 -4.104) 5.901 5.184 ( -2.054 -1.689 0.226) 2.669 5.495 ( 5.176 2.046 -13.135) 14.265 6.166 ( -5.844 2.355 0.622) 6.331 7.467 ( 3.028 -14.804 0.024) 15.110 7.834 ( -1.944 0.483 0.497) 2.064 25.099 ( 0.372 -0.226 -0.275) 0.515 ======================= Grid point 6 (5/236) ======================= q-point: ( 0.12 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 12.368 10.464 10.834) 19.490 1.187 ( 10.711 4.234 14.378) 18.422 1.812 ( 18.384 7.683 15.184) 25.051 2.870 ( 1.073 -5.371 3.046) 6.268 3.172 ( 0.037 -0.628 4.453) 4.497 3.297 ( -1.035 0.460 -4.703) 4.838 5.181 ( 1.765 2.449 -4.154) 5.135 5.343 ( -2.025 2.967 -2.384) 4.311 6.032 ( -7.145 1.456 8.033) 10.849 7.820 ( 2.694 -0.963 0.598) 2.923 8.086 ( -2.872 -8.938 -14.628) 17.382 25.097 ( -0.572 -0.216 -0.553) 0.825 ======================= Grid point 7 (6/236) ======================= q-point: (-0.13 0.41 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 13.618 0.954 2.886) 13.953 2.069 ( 17.049 -5.761 3.552) 18.343 2.613 ( -6.405 8.161 4.963) 11.500 2.912 ( -9.420 -5.068 5.260) 11.921 3.029 ( 12.296 -0.890 1.024) 12.370 3.365 ( 4.586 0.099 -0.514) 4.615 5.108 ( -2.165 -4.378 -0.828) 4.954 5.415 ( -0.535 -1.189 -0.065) 1.306 5.522 ( -1.684 -0.132 1.938) 2.571 7.721 ( -9.387 1.702 -11.572) 14.997 7.991 ( 1.756 0.009 0.105) 1.759 25.060 ( -0.513 0.036 -0.206) 0.554 ======================= Grid point 8 (7/236) ======================= q-point: ( 0.62 -0.34 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( -2.030 1.612 2.927) 3.910 2.207 ( -9.412 0.202 4.570) 10.465 2.425 ( -2.137 12.628 -0.744) 12.829 2.656 ( 2.054 -6.046 -3.445) 7.256 3.356 ( 1.506 2.730 1.342) 3.395 3.608 ( -4.323 1.061 -4.160) 6.093 5.221 ( -0.315 -3.886 0.518) 3.933 5.378 ( -2.840 -2.085 2.362) 4.242 6.010 ( 19.325 4.547 4.094) 20.270 7.181 ( -12.840 -7.436 -6.150) 16.062 7.979 ( -1.369 0.576 -0.526) 1.576 25.057 ( 0.312 -0.262 0.131) 0.428 ======================= Grid point 9 (8/236) ======================= q-point: (-0.26 -0.17 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 674 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( -13.507 -6.071 -8.783) 17.218 1.580 ( -6.705 -7.744 -12.464) 16.133 2.171 ( -7.660 -5.728 -3.532) 10.197 2.798 ( -0.024 4.478 -0.490) 4.505 3.208 ( -2.811 2.719 -6.153) 7.291 3.318 ( 0.988 -2.928 -0.589) 3.146 5.150 ( -2.176 -2.959 4.406) 5.737 5.333 ( 0.422 -0.269 1.505) 1.586 6.218 ( -0.467 -4.672 -5.257) 7.049 7.513 ( 7.148 13.419 12.429) 19.638 7.882 ( -1.834 0.017 -0.401) 1.877 25.084 ( 0.486 -0.007 0.492) 0.692 ======================= Grid point 10 (9/236) ======================= q-point: (-0.51 0.08 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 15.602 -2.281 0.381) 15.773 1.655 ( 1.929 -4.670 -2.030) 5.445 2.491 ( -8.727 2.688 -1.677) 9.285 2.822 ( -0.984 5.540 -1.120) 5.738 2.947 ( 6.923 -9.012 -0.084) 11.365 3.456 ( -0.767 -0.920 1.214) 1.705 5.156 ( 2.077 2.734 -2.111) 4.031 5.300 ( -1.074 -2.300 8.340) 8.718 6.199 ( 12.774 -0.431 0.417) 12.788 7.274 ( -11.195 3.338 -1.994) 11.851 7.851 ( 1.552 -0.331 0.015) 1.586 25.092 ( -0.328 0.145 -0.005) 0.359 ======================= Grid point 11 (10/236) ======================= q-point: ( 0.24 0.33 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 674 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 4.212 -0.501 3.349) 5.404 2.147 ( 10.425 4.625 6.896) 13.328 2.619 ( 7.452 -5.030 -1.414) 9.101 2.655 ( -3.686 -4.669 -4.724) 7.596 3.345 ( -1.753 3.069 3.221) 4.782 3.460 ( 2.933 1.675 7.163) 7.919 5.152 ( 1.242 4.770 -1.760) 5.234 5.378 ( 3.263 2.656 -2.333) 4.811 5.999 ( -18.087 2.391 6.502) 19.368 7.183 ( 6.513 -3.953 -9.269) 11.998 7.975 ( 1.604 -0.239 0.758) 1.790 25.057 ( -0.341 0.112 -0.298) 0.466 ======================= Grid point 12 (11/236) ======================= q-point: (-0.01 -0.42 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( -6.751 0.000 -6.260) 9.206 2.055 ( -14.715 0.000 -4.221) 15.309 2.817 ( 10.095 0.000 -0.568) 10.111 2.903 ( 3.185 -0.000 0.139) 3.188 2.996 ( -6.400 0.000 -0.378) 6.411 3.424 ( -6.405 0.000 -5.022) 8.139 5.023 ( 1.394 -0.000 1.600) 2.122 5.394 ( -1.944 -0.000 0.730) 2.076 5.579 ( 7.462 0.000 -3.929) 8.433 7.511 ( 4.371 -0.000 10.388) 11.270 7.997 ( -1.390 0.000 -0.383) 1.442 25.055 ( 0.346 -0.000 0.244) 0.424 ======================= Grid point 13 (12/236) ======================= q-point: ( 0.12 -0.26 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -14.722 3.484 -11.012) 18.712 1.216 ( -17.499 6.405 -6.177) 19.632 2.107 ( -25.991 10.724 -4.369) 28.454 2.751 ( 3.391 -6.669 -4.581) 8.773 3.063 ( 2.910 1.997 -3.517) 4.982 3.373 ( 0.182 -2.218 3.358) 4.029 5.271 ( 2.081 3.721 3.541) 5.543 5.341 ( -1.063 1.848 -0.175) 2.139 5.672 ( 8.186 1.386 -7.277) 11.040 7.875 ( -3.533 0.407 -0.351) 3.574 8.313 ( 6.006 -8.146 11.813) 15.555 25.092 ( 0.761 -0.256 0.256) 0.843 ======================= Grid point 14 (13/236) ======================= q-point: (-0.13 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 0.000 -13.049 -7.920) 15.264 0.598 ( 0.000 -13.317 -15.217) 20.221 1.001 ( 0.000 -24.663 -22.445) 33.347 2.767 ( -0.000 1.497 0.143) 1.504 3.094 ( -0.000 2.651 -3.041) 4.034 3.426 ( 0.000 -1.393 4.671) 4.874 5.188 ( 0.000 -0.616 1.142) 1.297 5.597 ( 0.000 -11.291 12.809) 17.075 6.133 ( -0.000 0.535 0.892) 1.040 7.750 ( 0.000 -0.747 -0.844) 1.127 8.072 ( -0.000 18.196 -9.924) 20.726 25.121 ( -0.000 0.213 0.461) 0.508 ======================= Grid point 15 (14/236) ======================= q-point: (-0.38 0.24 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 9.989 -8.565 -8.847) 15.856 1.682 ( 9.903 -14.384 -3.800) 17.872 2.367 ( -3.591 8.336 -0.568) 9.094 2.766 ( 13.958 -13.965 0.404) 19.749 3.048 ( 1.185 1.466 -1.196) 2.232 3.406 ( -2.774 -3.863 -0.352) 4.768 5.327 ( 4.716 1.893 -0.380) 5.096 5.422 ( -6.590 -1.424 5.127) 8.470 5.851 ( -11.195 -7.208 -8.150) 15.611 7.762 ( 5.807 16.428 9.032) 19.626 7.914 ( 2.341 -0.836 -0.084) 2.487 25.080 ( -0.631 0.342 0.088) 0.723 ======================= Grid point 16 (15/236) ======================= q-point: ( 0.37 -0.51 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( -0.599 -4.728 -0.205) 4.770 2.226 ( -6.892 0.912 -0.666) 6.984 2.320 ( -2.352 -1.860 -6.672) 7.315 2.762 ( 3.183 0.151 -2.728) 4.195 3.061 ( -1.638 -3.782 -1.637) 4.434 3.739 ( -4.664 5.987 2.074) 7.867 5.180 ( 1.574 1.610 -3.319) 4.011 5.402 ( 1.032 0.842 -0.241) 1.353 5.581 ( -3.193 -0.611 0.102) 3.253 7.707 ( 6.623 1.692 6.642) 9.531 8.006 ( -0.157 -0.369 0.168) 0.435 25.054 ( 0.186 0.031 0.030) 0.191 ======================= Grid point 17 (16/236) ======================= q-point: ( 0.49 -0.35 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 674 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( -7.992 4.955 6.110) 11.214 2.136 ( -5.170 12.281 1.151) 13.375 2.165 ( -0.811 -2.956 2.711) 4.093 2.875 ( 3.557 -3.707 -5.665) 7.648 3.211 ( 1.912 4.211 4.657) 6.563 3.558 ( -7.965 7.338 -0.630) 10.848 5.289 ( 3.851 -2.196 -0.845) 4.513 5.381 ( -2.951 -2.194 1.558) 3.993 5.774 ( 11.738 7.193 4.240) 14.405 7.574 ( -7.485 -12.788 -7.379) 16.553 7.975 ( -1.633 0.571 -0.387) 1.773 25.062 ( 0.395 -0.329 0.002) 0.515 ======================= Grid point 18 (17/236) ======================= q-point: ( 0.24 -0.10 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -5.271 11.671 11.952) 17.517 0.907 ( -11.409 13.161 6.507) 18.593 1.702 ( -8.801 28.674 7.800) 30.992 2.708 ( 1.441 -4.588 1.566) 5.057 3.028 ( -1.909 -4.297 2.101) 5.150 3.453 ( 2.633 3.570 -4.131) 6.061 5.207 ( -1.826 -0.470 -0.198) 1.895 5.671 ( 7.945 5.506 -11.543) 15.056 6.063 ( 5.351 2.697 5.438) 8.092 7.736 ( -2.465 -4.414 0.624) 5.093 7.900 ( -9.196 -13.305 -0.530) 16.182 25.111 ( 0.476 -0.287 -0.355) 0.659 ======================= Grid point 19 (18/236) ======================= q-point: (-0.01 0.15 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 17.228 -0.000 6.695) 18.483 0.803 ( 11.138 -0.000 18.107) 21.259 1.419 ( 29.199 -0.000 10.268) 30.952 2.855 ( 0.262 -0.000 4.763) 4.770 3.089 ( -2.074 -0.000 2.753) 3.447 3.410 ( -0.384 0.000 -4.069) 4.087 5.221 ( 1.943 0.000 -2.854) 3.453 5.321 ( -1.874 0.000 -0.232) 1.888 5.819 ( -8.287 -0.000 10.227) 13.163 7.807 ( 2.963 -0.000 0.728) 3.051 8.528 ( -3.824 0.000 -15.484) 15.949 25.110 ( -0.675 0.000 -0.351) 0.761 ======================= Grid point 20 (19/236) ======================= q-point: (-0.26 0.40 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 15.283 -1.112 0.132) 15.324 2.030 ( 16.585 -1.653 6.529) 17.901 2.360 ( -5.426 6.798 3.800) 9.492 2.877 ( -7.568 -0.935 3.894) 8.562 3.072 ( 6.851 -2.331 -0.840) 7.285 3.425 ( 7.441 -4.844 -0.870) 8.922 5.191 ( -3.608 -2.850 0.545) 4.630 5.434 ( -3.905 -1.321 1.190) 4.291 5.508 ( 3.560 -0.569 0.178) 3.609 7.872 ( -8.376 2.795 -7.032) 11.288 7.998 ( 0.935 -0.144 -0.823) 1.254 25.061 ( -0.517 0.094 -0.096) 0.534 ======================= Grid point 21 (20/236) ======================= q-point: (-0.14 -0.43 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( -3.030 3.319 -7.159) 8.453 2.207 ( -7.646 -4.477 -4.482) 9.930 2.712 ( -3.825 0.947 10.879) 11.571 2.762 ( 6.261 3.978 -0.468) 7.433 3.176 ( 2.921 -4.536 -5.272) 7.544 3.500 ( -2.568 0.212 -3.078) 4.014 5.060 ( -0.892 -5.607 1.583) 5.894 5.385 ( -1.888 -0.961 1.266) 2.468 5.677 ( 11.933 -0.116 -5.125) 12.987 7.333 ( -4.176 1.128 4.924) 6.554 8.005 ( -0.882 0.175 -0.529) 1.043 25.051 ( 0.123 -0.034 0.189) 0.228 ======================= Grid point 22 (21/236) ======================= q-point: (-0.39 -0.18 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( -12.402 -0.771 -3.607) 12.939 1.858 ( -8.727 2.262 -5.824) 10.733 2.233 ( 1.751 -5.788 4.850) 7.752 2.743 ( 1.375 -0.296 -0.300) 1.438 3.224 ( -4.192 6.563 -1.708) 7.973 3.437 ( 0.184 -1.371 -5.591) 5.760 5.146 ( -3.297 -3.395 2.175) 5.208 5.330 ( 0.470 1.152 -3.009) 3.257 6.463 ( -14.268 -7.195 -4.900) 16.714 7.010 ( 17.217 9.506 9.789) 21.968 7.894 ( -1.999 0.292 -0.590) 2.105 25.079 ( 0.484 -0.257 0.276) 0.614 ======================= Grid point 23 (22/236) ======================= q-point: ( 0.36 0.07 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 15.582 5.138 4.198) 16.936 1.584 ( 2.221 2.528 10.834) 11.345 2.405 ( -6.767 12.029 -1.167) 13.851 2.738 ( 3.137 2.458 0.307) 3.997 3.035 ( 2.879 -7.901 6.332) 10.526 3.408 ( -0.851 3.352 0.100) 3.460 5.166 ( 1.542 1.898 -3.093) 3.943 5.307 ( -0.611 -2.718 -3.425) 4.415 6.173 ( 9.365 1.738 0.232) 9.528 7.426 ( -9.223 -10.391 -4.032) 14.467 7.845 ( 1.716 0.180 0.577) 1.819 25.093 ( -0.322 0.035 -0.290) 0.434 ======================= Grid point 24 (23/236) ======================= q-point: ( 0.11 0.32 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 8.959 0.967 9.374) 13.002 1.863 ( 12.764 6.095 8.326) 16.413 2.727 ( 11.738 -3.551 1.773) 12.391 2.838 ( -2.643 -5.673 -1.064) 6.348 3.148 ( -4.157 6.549 2.934) 8.293 3.318 ( 3.111 -0.182 5.178) 6.044 5.100 ( -0.873 3.958 -2.625) 4.829 5.363 ( 3.110 2.145 -1.560) 4.088 5.794 ( -12.915 0.926 8.329) 15.396 7.555 ( -3.170 -4.057 -16.101) 16.904 7.961 ( 2.138 0.039 0.784) 2.278 25.064 ( -0.498 -0.022 -0.412) 0.647 ======================= Grid point 25 (24/236) ======================= q-point: ( 0.23 -0.52 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 674 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( -6.063 -3.693 1.473) 7.250 2.270 ( -2.337 -2.534 -1.642) 3.818 2.522 ( -4.601 -0.461 -8.752) 9.899 2.788 ( 9.398 2.198 -2.519) 9.975 3.152 ( -6.344 -2.917 1.107) 7.070 3.555 ( -5.305 6.081 1.190) 8.157 5.183 ( 2.015 5.637 -3.505) 6.937 5.390 ( 0.863 0.320 -0.039) 0.921 5.577 ( -4.520 0.269 0.957) 4.628 7.523 ( 8.841 0.464 7.808) 11.805 8.009 ( -0.428 -0.331 0.200) 0.577 25.052 ( 0.234 0.035 0.042) 0.240 ======================= Grid point 26 (25/236) ======================= q-point: (-0.02 -0.27 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -16.942 0.000 -7.743) 18.627 1.346 ( -10.085 0.000 -14.854) 17.954 2.184 ( -24.216 0.000 -11.698) 26.894 2.959 ( 0.860 0.000 -5.197) 5.268 3.089 ( 5.085 0.000 -3.653) 6.262 3.305 ( -0.459 -0.000 5.215) 5.235 5.154 ( 1.243 -0.000 3.793) 3.991 5.312 ( -1.905 -0.000 1.007) 2.155 5.835 ( 10.413 0.000 -9.457) 14.067 7.887 ( -3.085 0.000 -0.992) 3.241 8.079 ( 6.478 -0.000 18.167) 19.288 25.087 ( 0.724 -0.000 0.525) 0.894 ======================= Grid point 27 (26/236) ======================= q-point: (-0.27 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 0.000 -10.393 -6.691) 12.360 1.152 ( 0.000 -9.376 -15.489) 18.106 1.897 ( 0.000 -23.483 -15.090) 27.914 2.718 ( -0.000 2.375 0.489) 2.424 3.078 ( -0.000 5.910 -3.892) 7.076 3.376 ( 0.000 -3.373 4.140) 5.340 5.173 ( 0.000 -0.934 1.928) 2.142 5.507 ( 0.000 -2.592 11.007) 11.308 6.098 ( -0.000 0.637 1.180) 1.341 7.789 ( 0.000 -0.919 -1.136) 1.462 7.821 ( -0.000 15.573 -1.218) 15.620 25.106 ( 0.000 0.149 0.541) 0.561 ======================= Grid point 28 (27/236) ======================= q-point: (-0.52 0.23 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 7.118 -6.116 -8.022) 12.346 2.028 ( 10.320 -10.965 -2.268) 15.228 2.221 ( -2.314 6.339 -1.084) 6.835 2.800 ( -0.834 2.159 5.083) 5.585 3.170 ( 7.969 -6.797 -2.830) 10.850 3.498 ( -0.015 -3.891 1.450) 4.153 5.272 ( 2.763 3.403 0.298) 4.394 5.360 ( -0.650 -0.977 2.676) 2.922 6.228 ( -15.044 -9.511 -11.449) 21.163 7.187 ( 9.528 15.754 12.551) 22.282 7.931 ( 2.078 -0.719 0.195) 2.208 25.072 ( -0.550 0.308 -0.026) 0.631 ======================= Grid point 29 (28/236) ======================= q-point: (-0.40 0.40 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( 12.262 0.323 -0.000) 12.266 2.046 ( 11.024 -6.843 -0.000) 12.975 2.202 ( -2.096 3.993 0.000) 4.510 2.838 ( -7.707 0.446 0.000) 7.720 3.076 ( -1.674 2.035 0.000) 2.635 3.597 ( 10.842 -8.941 -0.000) 14.054 5.211 ( -4.664 -0.177 0.000) 4.668 5.430 ( -1.713 0.297 0.000) 1.739 5.535 ( 1.229 -2.249 -0.000) 2.563 7.872 ( -2.658 3.944 0.000) 4.756 8.008 ( 0.118 0.571 -0.000) 0.583 25.060 ( -0.382 0.146 0.000) 0.409 ======================= Grid point 30 (29/236) ======================= q-point: ( 0.35 -0.35 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -13.905 5.311 0.000) 14.885 1.837 ( -10.059 12.368 0.000) 15.942 2.270 ( 4.208 -7.704 -0.000) 8.778 2.977 ( 5.528 -0.253 -0.000) 5.534 3.044 ( -7.553 7.240 0.000) 10.462 3.402 ( -5.758 5.766 0.000) 8.149 5.328 ( 7.024 0.169 -0.000) 7.026 5.410 ( -3.618 -1.928 0.000) 4.099 5.589 ( 6.530 5.732 -0.000) 8.689 7.896 ( 0.015 -8.453 0.000) 8.453 7.985 ( -2.693 -2.192 0.000) 3.472 25.069 ( 0.528 -0.293 -0.000) 0.604 ======================= Grid point 31 (30/236) ======================= q-point: ( 0.10 -0.10 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( -8.000 12.733 0.000) 15.038 0.541 ( -13.163 13.807 0.000) 19.076 1.005 ( -21.696 26.588 0.000) 34.316 2.764 ( 0.419 -2.394 0.000) 2.430 3.065 ( -0.197 -1.769 0.000) 1.780 3.449 ( 2.197 0.797 -0.000) 2.337 5.212 ( -1.690 0.164 0.000) 1.698 5.708 ( 19.886 16.532 -0.000) 25.860 5.806 ( 3.529 2.221 -0.000) 4.170 7.746 ( -1.968 -0.205 0.000) 1.979 8.340 ( -20.460 -26.239 0.000) 33.273 25.121 ( 0.492 -0.245 -0.000) 0.549 ======================= Grid point 32 (31/236) ======================= q-point: (-0.15 0.15 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 14.512 -7.317 -0.000) 16.252 0.823 ( 15.400 -10.123 -0.000) 18.429 1.517 ( 27.989 -16.942 -0.000) 32.717 2.746 ( -1.522 4.234 -0.000) 4.499 3.062 ( -0.753 0.050 0.000) 0.755 3.419 ( -0.934 1.690 0.000) 1.931 5.260 ( 3.058 -0.479 -0.000) 3.095 5.456 ( -8.251 -9.861 0.000) 12.857 5.710 ( -5.824 -1.680 0.000) 6.062 7.801 ( 3.376 -0.243 -0.000) 3.385 8.513 ( 0.483 16.110 -0.000) 16.118 25.109 ( -0.673 0.340 0.000) 0.755 ======================= Grid point 33 (32/236) ======================= q-point: (-0.02 0.31 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 12.902 -0.000 9.103) 15.790 1.621 ( 18.152 -0.000 5.558) 18.984 2.641 ( 20.951 -0.000 7.768) 22.344 2.905 ( -4.250 -0.000 6.966) 8.160 2.963 ( -7.535 -0.000 2.420) 7.914 3.325 ( 1.594 0.000 -4.069) 4.370 5.111 ( -2.716 0.000 -2.717) 3.842 5.364 ( 2.719 0.000 -0.814) 2.838 5.639 ( -8.656 -0.000 6.411) 10.772 7.930 ( -8.647 0.000 -15.763) 17.979 7.945 ( 2.740 -0.000 0.584) 2.801 25.073 ( -0.696 0.000 -0.385) 0.795 ======================= Grid point 34 (33/236) ======================= q-point: (-0.27 -0.44 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( -3.636 6.322 -0.830) 7.340 2.384 ( 4.593 -1.434 -5.580) 7.369 2.453 ( -6.089 0.587 12.118) 13.575 2.713 ( -0.585 4.560 -2.655) 5.309 3.285 ( 6.219 -0.181 1.316) 6.360 3.609 ( 0.352 -4.656 -3.739) 5.982 5.140 ( -1.774 -5.474 2.746) 6.376 5.380 ( -1.519 -1.450 1.691) 2.696 5.744 ( 13.209 1.699 -2.008) 13.468 7.323 ( -11.274 -2.436 -3.460) 12.042 8.009 ( -0.497 0.451 -0.454) 0.810 25.050 ( -0.007 -0.119 0.095) 0.153 ======================= Grid point 35 (34/236) ======================= q-point: ( 0.48 -0.19 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 674 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( -5.361 7.750 6.707) 11.566 1.755 ( -16.000 9.003 1.283) 18.404 2.306 ( 5.967 -6.636 1.349) 9.025 2.822 ( 1.166 0.738 -3.265) 3.545 3.012 ( -7.712 7.763 4.692) 11.906 3.509 ( 0.938 3.508 -3.746) 5.217 5.192 ( -4.153 -3.327 0.858) 5.390 5.424 ( 4.981 1.128 -8.359) 9.796 6.390 ( -1.350 9.898 6.313) 11.817 7.081 ( 1.190 -16.944 -5.348) 17.808 7.889 ( -2.095 0.818 -0.085) 2.251 25.083 ( 0.541 -0.374 0.023) 0.658 ======================= Grid point 36 (35/236) ======================= q-point: ( 0.23 0.06 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 15.062 9.609 7.242) 19.278 1.187 ( 3.584 8.289 15.346) 17.806 1.916 ( 2.964 21.776 12.146) 25.110 2.742 ( 1.485 -3.699 1.471) 4.248 3.085 ( 0.899 -5.292 3.375) 6.341 3.366 ( -0.929 3.361 -3.608) 5.018 5.187 ( 1.474 1.173 -2.156) 2.863 5.462 ( -3.733 1.861 -8.506) 9.473 6.128 ( 1.359 1.309 1.469) 2.391 7.740 ( -1.954 -7.287 -0.728) 7.579 7.872 ( 2.451 -7.722 -2.040) 8.355 25.102 ( -0.358 -0.165 -0.489) 0.629 ======================= Grid point 37 (36/236) ======================= q-point: ( 0.35 0.22 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 4.950 0.580 1.245) 5.137 2.035 ( 7.627 4.411 4.501) 9.894 2.308 ( 7.842 -6.198 -2.159) 10.226 2.691 ( -2.596 0.662 -0.409) 2.710 3.310 ( 3.760 -3.619 0.607) 5.254 3.449 ( 1.625 1.315 6.209) 6.552 5.203 ( 2.115 3.339 -1.087) 4.099 5.348 ( 2.532 -0.195 0.118) 2.542 6.472 ( -18.134 7.416 5.804) 20.433 6.894 ( 10.354 -7.447 -9.288) 15.778 7.934 ( 1.974 -0.274 0.563) 2.071 25.069 ( -0.511 0.191 -0.231) 0.592 ======================= Grid point 38 (37/236) ======================= q-point: ( 0.10 -0.53 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( -4.374 -1.321 1.448) 4.793 2.299 ( -1.163 1.715 0.394) 2.109 2.644 ( -2.426 -1.505 -2.054) 3.517 2.834 ( 7.629 1.932 -6.586) 10.262 3.102 ( -4.199 0.608 5.360) 6.836 3.510 ( -2.304 -0.415 -1.495) 2.778 5.080 ( 0.805 6.859 -0.513) 6.925 5.397 ( 0.246 -0.809 -0.036) 0.846 5.540 ( -2.149 1.066 0.809) 2.532 7.416 ( 4.067 -0.807 2.957) 5.093 8.012 ( -0.224 -0.167 0.093) 0.294 25.051 ( 0.108 0.019 0.021) 0.112 ======================= Grid point 39 (38/236) ======================= q-point: (-0.15 -0.28 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( -12.348 -7.636 -8.591) 16.870 1.666 ( -8.744 -1.904 -13.640) 16.313 2.404 ( -17.646 -0.240 -6.043) 18.654 2.902 ( 1.991 6.770 0.135) 7.058 3.214 ( 2.666 -3.072 -1.340) 4.283 3.277 ( -1.478 -0.899 -4.904) 5.200 5.112 ( -0.069 -3.069 3.820) 4.901 5.307 ( -2.074 -2.277 1.996) 3.670 6.037 ( 10.234 -1.736 -9.173) 13.852 7.630 ( 4.912 7.114 17.576) 19.587 7.916 ( -2.236 -0.341 -0.919) 2.442 25.074 ( 0.553 0.045 0.575) 0.798 ======================= Grid point 40 (39/236) ======================= q-point: (-0.40 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 0.000 -5.121 -4.333) 6.709 1.564 ( -0.000 -2.847 -10.839) 11.207 2.515 ( 0.000 -19.215 -0.229) 19.216 2.658 ( -0.000 1.694 0.844) 1.892 3.015 ( -0.000 9.234 -6.258) 11.155 3.417 ( 0.000 -3.360 -0.470) 3.393 5.152 ( 0.000 -1.640 2.878) 3.312 5.315 ( -0.000 2.620 4.969) 5.618 6.068 ( 0.000 0.267 0.735) 0.782 7.526 ( -0.000 9.764 2.298) 10.031 7.825 ( 0.000 -0.427 -0.770) 0.880 25.096 ( 0.000 -0.047 0.308) 0.312 ======================= Grid point 41 (40/236) ======================= q-point: (-0.28 0.14 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 674 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 8.413 -9.005 -13.121) 18.001 1.162 ( 12.336 -13.836 -6.103) 19.515 1.980 ( 18.751 -21.631 -2.786) 28.762 2.664 ( -2.979 7.007 -3.408) 8.342 3.068 ( 1.705 2.263 -1.835) 3.376 3.398 ( -2.667 -2.441 2.286) 4.278 5.260 ( 3.447 -0.048 0.463) 3.478 5.511 ( -7.548 -4.005 7.348) 11.270 5.918 ( -8.858 -4.979 -9.154) 13.677 7.807 ( 4.237 0.571 0.723) 4.336 8.047 ( 4.739 16.491 7.456) 18.709 25.100 ( -0.658 0.312 0.240) 0.767 ======================= Grid point 42 (41/236) ======================= q-point: (-0.53 0.39 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 4.185 -0.975 -2.784) 5.121 2.201 ( 3.526 -4.470 -2.316) 6.146 2.239 ( 4.155 -3.781 -3.856) 6.814 2.799 ( -3.387 3.382 1.544) 5.029 3.104 ( -6.870 -1.959 -4.582) 8.487 3.729 ( 7.259 -4.563 1.974) 8.798 5.222 ( -2.492 1.368 -2.499) 3.785 5.422 ( 0.311 1.728 -1.306) 2.188 5.607 ( -4.560 -3.819 -0.734) 5.993 7.687 ( 3.953 6.453 7.056) 10.347 7.997 ( 0.572 -0.146 0.295) 0.660 25.056 ( -0.204 0.177 0.020) 0.271 ======================= Grid point 43 (42/236) ======================= q-point: ( 0.22 -0.36 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 674 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( -15.041 4.474 -5.547) 16.643 1.695 ( -16.266 6.505 -6.414) 18.656 2.468 ( 4.776 -8.574 -2.222) 10.063 2.820 ( -16.581 10.524 -0.417) 19.643 3.019 ( 4.823 1.325 -4.496) 6.725 3.342 ( -1.088 -0.019 1.667) 1.991 5.270 ( 4.475 2.846 1.969) 5.657 5.430 ( -4.103 0.881 -0.084) 4.197 5.553 ( 7.782 2.443 -4.696) 9.412 7.946 ( -1.630 -0.097 -0.011) 1.633 8.026 ( 4.328 -7.225 9.493) 12.691 25.073 ( 0.636 -0.213 0.141) 0.685 ======================= Grid point 44 (43/236) ======================= q-point: (-0.03 -0.11 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( -13.415 0.000 -10.639) 17.121 0.580 ( -15.066 0.000 -13.647) 20.328 0.903 ( -18.578 0.000 -25.487) 31.539 2.828 ( -2.451 0.000 -1.791) 3.036 3.115 ( 0.701 0.000 -3.089) 3.168 3.418 ( 0.386 -0.000 4.073) 4.091 5.184 ( -1.466 -0.000 2.423) 2.832 5.358 ( 1.431 -0.000 0.929) 1.706 5.989 ( 9.234 0.000 -10.625) 14.077 7.759 ( -1.735 0.000 -0.876) 1.943 8.526 ( -5.152 -0.000 16.595) 17.377 25.121 ( 0.381 -0.000 0.388) 0.544 ======================= Grid point 45 (44/236) ======================= q-point: ( 0.09 0.05 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 12.506 11.395 9.068) 19.196 0.684 ( 8.030 8.068 16.376) 19.944 1.144 ( 15.707 22.059 15.111) 31.010 2.789 ( 1.329 -3.153 1.684) 3.814 3.094 ( 0.127 -2.046 2.865) 3.523 3.408 ( -1.369 0.462 -3.743) 4.012 5.202 ( 1.444 0.795 -1.329) 2.117 5.516 ( -6.292 9.866 -8.395) 14.401 6.012 ( -8.631 2.038 8.592) 12.348 7.756 ( 1.515 -0.178 0.974) 1.810 8.263 ( 10.989 -18.594 -6.169) 22.462 25.117 ( -0.409 -0.274 -0.380) 0.622 ======================= Grid point 46 (45/236) ======================= q-point: (-0.16 0.30 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 17.975 -1.048 4.165) 18.481 1.587 ( 19.760 -4.171 5.748) 20.998 2.574 ( 17.375 -4.807 2.444) 18.193 2.673 ( -1.120 3.936 5.484) 6.842 2.974 ( -6.057 -3.089 3.531) 7.662 3.379 ( 0.783 2.572 -3.128) 4.124 5.199 ( -4.050 -3.439 -1.825) 5.618 5.394 ( 2.704 -1.810 -0.116) 3.256 5.533 ( -5.282 -0.077 3.947) 6.595 7.940 ( 2.902 -0.309 0.227) 2.927 8.152 ( -9.986 4.338 -9.911) 14.722 25.077 ( -0.752 0.158 -0.197) 0.794 ======================= Grid point 47 (46/236) ======================= q-point: ( 0.59 -0.45 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( -3.571 4.206 1.682) 5.768 2.233 ( -6.243 1.013 7.073) 9.488 2.400 ( 6.009 7.891 -2.101) 10.139 2.744 ( 0.710 -1.345 -4.271) 4.534 3.156 ( 6.892 2.776 6.532) 9.893 3.760 ( -2.351 -1.676 -2.540) 3.846 5.174 ( 1.055 -3.149 2.441) 4.121 5.384 ( -1.650 -1.689 1.030) 2.577 5.690 ( 8.729 3.995 0.378) 9.607 7.540 ( -10.210 -7.190 -5.740) 13.743 8.004 ( -0.367 0.541 -0.233) 0.695 25.052 ( 0.027 -0.195 0.017) 0.197 ======================= Grid point 48 (47/236) ======================= q-point: ( 0.34 -0.20 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -5.842 11.153 9.139) 15.557 1.458 ( -13.169 14.016 3.385) 19.527 2.388 ( -3.967 8.374 -2.429) 9.579 2.558 ( -2.860 5.159 6.123) 8.502 3.003 ( -3.561 -3.868 0.269) 5.265 3.474 ( 3.833 4.551 -2.035) 6.289 5.239 ( -3.993 -2.109 0.323) 4.527 5.576 ( 8.986 2.227 -9.025) 12.929 6.051 ( 8.127 7.969 7.989) 13.906 7.605 ( -9.270 -19.052 -5.895) 21.993 7.871 ( -2.251 0.010 0.171) 2.257 25.092 ( 0.645 -0.393 -0.130) 0.766 ======================= Grid point 49 (48/236) ======================= q-point: ( 0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -0.000 2.602 -0.919) 2.759 1.638 ( -0.000 4.583 2.113) 5.047 2.631 ( 0.000 -0.829 0.701) 1.086 2.751 ( 0.000 -10.893 6.804) 12.843 2.909 ( -0.000 12.640 -4.543) 13.432 3.465 ( -0.000 0.832 -0.662) 1.063 5.136 ( 0.000 -2.826 2.456) 3.744 5.314 ( -0.000 2.589 -10.657) 10.967 6.061 ( 0.000 -0.324 -0.084) 0.334 7.390 ( 0.000 -2.782 2.964) 4.065 7.834 ( -0.000 0.409 -0.050) 0.412 25.095 ( 0.000 -0.151 -0.000) 0.151 ======================= Grid point 50 (49/236) ======================= q-point: ( 0.21 0.21 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 6.462 5.295 8.709) 12.068 1.755 ( 10.976 6.949 10.185) 16.507 2.408 ( 13.915 -0.459 1.012) 13.960 2.767 ( -2.167 -5.083 0.333) 5.535 3.261 ( 2.330 -0.151 6.024) 6.461 3.304 ( -0.618 3.089 1.538) 3.506 5.182 ( 0.759 3.262 -3.447) 4.806 5.350 ( 2.382 1.132 -0.982) 2.814 6.112 ( -10.863 5.795 9.960) 15.836 7.434 ( -0.987 -11.142 -17.606) 20.859 7.921 ( 2.061 0.158 0.697) 2.181 25.074 ( -0.545 -0.013 -0.409) 0.682 ======================= Grid point 51 (50/236) ======================= q-point: (-0.04 0.46 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( 4.765 0.000 -2.577) 5.417 2.267 ( 3.274 0.000 -0.415) 3.301 2.673 ( -0.999 -0.000 0.831) 1.300 2.808 ( -5.254 -0.000 9.178) 10.576 3.092 ( 3.246 0.000 -6.806) 7.541 3.522 ( 2.306 -0.000 2.313) 3.266 5.001 ( -0.723 0.000 -0.222) 0.756 5.410 ( -0.459 -0.000 0.129) 0.476 5.525 ( 2.449 0.000 -0.905) 2.611 7.425 ( -4.277 0.000 -2.684) 5.049 8.013 ( 0.247 0.000 -0.098) 0.266 25.051 ( -0.117 0.000 -0.022) 0.119 ======================= Grid point 52 (51/236) ======================= q-point: (-0.29 -0.29 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( -4.831 -4.257 -4.425) 7.813 1.948 ( -9.162 -2.949 -8.269) 12.689 2.395 ( -13.534 2.118 2.576) 13.938 2.744 ( 3.687 5.515 1.147) 6.732 3.349 ( -0.393 -0.806 -2.587) 2.738 3.417 ( -1.712 -0.899 -8.693) 8.905 5.126 ( -1.846 -3.970 2.007) 4.817 5.321 ( -1.881 -2.726 1.900) 3.819 6.305 ( 9.567 -6.596 -8.944) 14.664 7.104 ( 1.023 10.694 14.566) 18.099 7.938 ( -2.005 0.147 -0.977) 2.235 25.065 ( 0.439 -0.167 0.426) 0.634 ======================= Grid point 53 (52/236) ======================= q-point: (-0.16 -0.12 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -14.290 -7.473 -11.494) 19.803 0.959 ( -8.898 -13.148 -11.882) 19.830 1.578 ( -5.470 -8.888 -24.492) 26.623 2.812 ( -4.142 2.731 -0.361) 4.974 3.172 ( 0.162 2.910 -4.424) 5.298 3.317 ( 0.826 -1.181 4.495) 4.721 5.149 ( -1.211 -2.217 3.920) 4.663 5.391 ( 2.361 -4.644 4.613) 6.959 6.111 ( 0.992 -0.403 -1.989) 2.259 7.782 ( -1.019 0.283 -1.555) 1.880 8.127 ( 1.360 12.068 7.152) 14.094 25.107 ( 0.334 0.227 0.624) 0.743 ======================= Grid point 54 (53/236) ======================= q-point: (-0.41 0.13 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 6.015 -7.303 -11.583) 14.956 1.546 ( 14.868 -10.616 -4.891) 18.913 2.351 ( 0.827 -6.545 1.493) 6.764 2.683 ( 0.641 -3.510 -5.275) 6.368 3.027 ( 4.079 4.492 -2.814) 6.688 3.427 ( -1.081 -4.191 2.414) 4.956 5.244 ( 3.956 1.086 -0.003) 4.102 5.396 ( -4.506 -0.862 8.033) 9.250 6.210 ( -3.057 -7.123 -7.483) 10.774 7.442 ( 1.373 16.637 9.902) 19.409 7.876 ( 2.108 -0.243 -0.302) 2.144 25.089 ( -0.576 0.221 0.205) 0.650 ======================= Grid point 55 (54/236) ======================= q-point: (-0.66 0.38 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 1.620 -2.836 -1.201) 3.480 2.341 ( -3.927 -5.660 2.935) 7.489 2.431 ( 7.200 -1.500 -11.119) 13.331 2.683 ( 4.170 2.682 1.675) 5.233 3.252 ( -8.264 -2.986 -2.226) 9.064 3.691 ( 2.743 2.174 4.113) 5.400 5.238 ( 1.756 3.580 -3.406) 5.244 5.418 ( 0.395 2.019 -2.358) 3.129 5.700 ( -11.074 -2.562 -0.509) 11.378 7.398 ( 8.977 4.525 7.331) 12.442 7.998 ( 0.575 -0.463 0.326) 0.807 25.053 ( -0.101 0.148 -0.043) 0.185 ======================= Grid point 56 (55/236) ======================= q-point: ( 0.09 -0.37 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( -11.810 1.378 -8.776) 14.778 1.717 ( -17.764 6.468 -6.779) 20.083 2.649 ( -13.265 -1.289 -4.512) 14.071 2.791 ( -1.148 -3.784 -5.287) 6.602 3.070 ( 6.242 5.080 -5.337) 9.656 3.303 ( -1.835 -1.568 3.356) 4.133 5.153 ( 2.408 3.499 2.554) 4.956 5.386 ( -2.778 2.028 0.715) 3.513 5.642 ( 9.236 0.527 -6.620) 11.376 7.884 ( 6.795 -4.144 15.641) 17.550 7.948 ( -2.319 0.156 -0.425) 2.363 25.071 ( 0.654 -0.099 0.345) 0.746 ======================= Grid point 57 (56/236) ======================= q-point: ( 0.21 -0.21 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -9.473 11.921 0.000) 15.227 1.098 ( -12.245 15.075 0.000) 19.421 1.953 ( -20.918 23.268 0.000) 31.288 2.626 ( 3.689 -7.042 -0.000) 7.950 3.049 ( -1.411 -1.316 0.000) 1.930 3.422 ( 3.456 2.091 -0.000) 4.039 5.263 ( -3.564 -0.433 0.000) 3.590 5.631 ( 11.742 5.872 -0.000) 13.128 5.778 ( 6.917 5.164 -0.000) 8.632 7.812 ( -4.141 0.570 0.000) 4.180 8.130 ( -7.235 -19.307 0.000) 20.618 25.102 ( 0.709 -0.352 -0.000) 0.791 ======================= Grid point 58 (57/236) ======================= q-point: (-0.04 0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.254 ( 13.887 0.000 -0.000) 13.887 0.350 ( 17.922 0.000 -0.000) 17.922 0.674 ( 33.640 0.000 -0.000) 33.640 2.789 ( 0.424 0.000 -0.000) 0.424 3.083 ( -0.583 -0.000 0.000) 0.583 3.461 ( -0.352 -0.000 0.000) 0.352 5.209 ( 1.567 0.000 -0.000) 1.567 5.367 ( -1.620 -0.000 0.000) 1.620 5.785 ( -3.331 -0.000 0.000) 3.331 7.750 ( 1.790 0.000 -0.000) 1.790 8.814 ( -3.547 -0.000 0.000) 3.547 25.125 ( -0.394 -0.000 0.000) 0.394 ======================= Grid point 59 (58/236) ======================= q-point: (-0.29 0.29 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 18.768 -3.039 -0.000) 19.013 1.624 ( 15.198 -7.704 -0.000) 17.039 2.443 ( -5.712 8.474 0.000) 10.219 2.818 ( 18.441 -13.206 -0.000) 22.682 2.971 ( -5.643 -0.917 0.000) 5.717 3.359 ( 0.924 1.118 -0.000) 1.450 5.294 ( -6.297 -2.920 0.000) 6.940 5.429 ( 4.183 -0.642 -0.000) 4.232 5.502 ( -5.534 -2.083 0.000) 5.913 7.945 ( 2.027 -0.179 -0.000) 2.035 8.126 ( -5.438 7.685 0.000) 9.415 25.074 ( -0.655 0.244 0.000) 0.699 ======================= Grid point 60 (59/236) ======================= q-point: ( 0.46 -0.46 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( -6.251 1.462 0.000) 6.420 2.156 ( -3.057 -0.618 0.000) 3.119 2.220 ( -3.559 9.438 -0.000) 10.087 2.827 ( 7.909 -0.521 -0.000) 7.927 3.041 ( 4.419 -0.684 -0.000) 4.472 3.750 ( -7.599 4.907 0.000) 9.045 5.196 ( 3.787 -1.571 -0.000) 4.100 5.409 ( -0.771 -1.551 0.000) 1.732 5.600 ( 3.486 3.767 -0.000) 5.133 7.761 ( -3.939 -6.746 0.000) 7.811 8.000 ( -0.412 -0.026 0.000) 0.413 25.056 ( 0.194 -0.197 -0.000) 0.276 ======================= Grid point 61 (60/236) ======================= q-point: ( 0.58 -0.29 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( -3.612 4.009 4.555) 7.062 2.069 ( -4.626 -4.063 0.607) 6.187 2.277 ( -11.048 8.311 0.357) 13.830 2.732 ( 3.860 -2.689 -4.398) 6.440 3.313 ( -4.512 5.687 0.108) 7.260 3.561 ( -0.452 2.155 -4.348) 4.874 5.195 ( -3.018 -3.981 -0.084) 4.996 5.350 ( 1.037 -2.103 -0.199) 2.353 6.423 ( 21.307 7.758 7.854) 23.998 6.895 ( -15.814 -10.200 -6.507) 19.912 7.946 ( -1.933 0.693 -0.611) 2.143 25.064 ( 0.450 -0.375 0.204) 0.620 ======================= Grid point 62 (61/236) ======================= q-point: ( 0.33 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( -0.000 9.746 2.239) 10.000 1.340 ( -0.000 9.367 11.161) 14.571 2.407 ( -0.000 23.188 8.632) 24.743 2.663 ( 0.000 -2.826 0.284) 2.841 2.926 ( 0.000 -8.466 3.760) 9.263 3.458 ( -0.000 4.174 -4.909) 6.443 5.163 ( 0.000 -1.957 0.368) 1.991 5.561 ( -0.000 3.372 -16.974) 17.305 6.083 ( 0.000 -0.824 -0.710) 1.087 7.508 ( 0.000 -13.993 4.355) 14.655 7.811 ( -0.000 1.126 0.549) 1.253 25.103 ( 0.000 -0.230 -0.313) 0.388 ======================= Grid point 63 (62/236) ======================= q-point: ( 0.08 0.21 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 11.600 5.706 10.671) 16.763 1.395 ( 13.358 5.107 12.200) 18.798 2.240 ( 23.028 5.393 8.473) 25.123 2.850 ( -2.819 -7.465 4.536) 9.179 3.155 ( -2.339 3.216 5.151) 6.507 3.285 ( 0.065 -1.146 -4.715) 4.853 5.193 ( -1.067 3.130 -4.081) 5.252 5.335 ( 1.620 1.830 -0.835) 2.582 5.847 ( -10.693 1.485 9.454) 14.350 7.881 ( 3.242 -0.795 -0.579) 3.388 8.010 ( -4.861 -6.048 -16.297) 18.050 25.085 ( -0.681 -0.167 -0.460) 0.839 ======================= Grid point 64 (63/236) ======================= q-point: (-0.17 0.46 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( 12.156 3.266 -3.370) 13.030 2.311 ( 3.343 -0.025 -0.678) 3.411 2.530 ( 0.575 1.658 8.947) 9.117 2.725 ( -7.283 -4.022 3.015) 8.849 3.198 ( 5.213 1.374 -2.846) 6.096 3.469 ( 4.938 -1.904 1.713) 5.563 5.065 ( -2.122 -4.890 0.698) 5.376 5.396 ( -0.881 0.647 0.111) 1.099 5.565 ( 5.742 -0.796 -1.405) 5.965 7.518 ( -10.955 -0.015 -6.453) 12.714 8.015 ( 0.618 0.180 -0.212) 0.677 25.052 ( -0.303 -0.015 -0.047) 0.307 ======================= Grid point 65 (64/236) ======================= q-point: (-0.05 -0.38 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( -15.826 0.000 -6.789) 17.221 1.793 ( -6.807 0.000 -12.590) 14.312 2.751 ( -15.462 0.000 -0.587) 15.473 2.981 ( 1.740 0.000 -1.436) 2.256 3.012 ( 9.093 0.000 -2.187) 9.352 3.320 ( -3.722 0.000 -4.387) 5.754 5.053 ( 1.554 -0.000 2.850) 3.246 5.340 ( -3.277 -0.000 1.524) 3.614 5.787 ( 12.421 0.000 -8.198) 14.882 7.599 ( 4.690 -0.000 16.231) 16.895 7.960 ( -2.271 0.000 -0.871) 2.432 25.064 ( 0.513 -0.000 0.456) 0.686 ======================= Grid point 66 (65/236) ======================= q-point: (-0.30 -0.13 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -15.395 -5.562 -8.650) 18.514 1.487 ( -2.885 -9.118 -13.878) 16.854 2.118 ( 0.995 -11.055 -6.161) 12.695 2.752 ( -4.078 2.135 0.947) 4.700 3.172 ( -0.667 4.798 -6.055) 7.754 3.338 ( 0.874 -2.724 -1.087) 3.060 5.112 ( -1.342 -2.834 4.865) 5.787 5.349 ( 0.924 0.266 2.694) 2.861 6.139 ( -5.537 -1.325 0.062) 5.694 7.678 ( 7.968 12.514 5.686) 15.888 7.848 ( -1.675 0.902 -0.084) 1.904 25.092 ( 0.292 -0.037 0.555) 0.628 ======================= Grid point 67 (66/236) ======================= q-point: (-0.55 0.12 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 674 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 8.641 -0.912 -4.059) 9.591 1.762 ( 15.217 -5.747 1.198) 16.310 2.333 ( -6.945 2.785 -1.050) 7.556 2.760 ( -3.382 -0.127 2.120) 3.993 3.108 ( 7.875 -2.774 -3.647) 9.111 3.442 ( -0.452 -1.163 2.396) 2.702 5.216 ( 3.627 3.089 -1.679) 5.051 5.284 ( -0.189 -2.432 4.966) 5.532 6.497 ( 14.711 -4.946 -3.468) 15.903 6.983 ( -16.379 7.617 3.344) 18.370 7.888 ( 2.031 -0.271 0.025) 2.050 25.083 ( -0.530 0.130 -0.013) 0.546 ======================= Grid point 68 (67/236) ======================= q-point: ( 0.20 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( 3.037 -3.203 2.928) 5.297 2.296 ( 2.579 2.844 3.352) 5.097 2.633 ( 3.777 -4.640 1.927) 6.285 2.721 ( 3.125 -0.687 -10.423) 10.903 3.253 ( -7.211 1.661 4.200) 8.509 3.527 ( 2.939 3.179 4.233) 6.055 5.191 ( 2.964 6.028 -1.990) 7.006 5.421 ( 0.264 2.475 -2.228) 3.340 5.682 ( -12.197 0.457 4.156) 12.894 7.308 ( 5.588 -1.062 -2.695) 6.294 7.999 ( 0.838 -0.325 0.419) 0.992 25.052 ( -0.150 0.071 -0.144) 0.220 ======================= Grid point 69 (68/236) ======================= q-point: ( 0.32 -0.47 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( -9.544 0.999 -2.508) 9.919 2.082 ( -9.408 4.101 -3.099) 10.721 2.253 ( -0.698 -3.121 -4.980) 5.919 2.864 ( 5.635 -2.229 -2.448) 6.536 3.082 ( 2.669 0.086 -0.517) 2.720 3.584 ( -10.261 8.541 1.167) 13.401 5.229 ( 3.232 0.722 -1.680) 3.713 5.447 ( 2.662 -0.427 -1.748) 3.213 5.537 ( -0.528 2.548 -0.226) 2.612 7.800 ( 2.781 -4.273 7.286) 8.892 7.998 ( -0.819 -0.142 0.638) 1.048 25.059 ( 0.372 -0.127 0.060) 0.398 ======================= Grid point 70 (69/236) ======================= q-point: ( 0.07 -0.22 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( -10.779 4.868 -16.752) 20.506 0.902 ( -14.030 10.148 -7.569) 18.898 1.583 ( -26.063 14.764 -6.966) 30.753 2.795 ( 0.944 -5.144 -3.912) 6.531 3.094 ( 0.494 -0.122 -3.017) 3.060 3.385 ( 0.914 -1.160 3.328) 3.641 5.244 ( -2.639 1.280 1.832) 3.458 5.400 ( 5.090 6.126 3.516) 8.706 5.841 ( 8.666 2.269 -9.953) 13.391 7.806 ( -3.247 0.030 -0.526) 3.289 8.373 ( -0.493 -13.153 12.405) 18.087 25.106 ( 0.643 -0.313 0.308) 0.778 ======================= Grid point 72 (70/236) ======================= q-point: (-0.43 0.28 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 12.130 -5.453 -6.962) 15.011 1.876 ( 10.221 -10.868 -3.672) 15.364 2.293 ( -3.503 7.670 -2.180) 8.709 2.933 ( 0.261 0.904 2.847) 2.998 3.096 ( 3.111 -6.499 -3.568) 8.040 3.405 ( 4.831 -6.044 -0.255) 7.742 5.307 ( -4.694 -0.522 1.567) 4.976 5.421 ( 3.993 1.451 -0.725) 4.310 5.640 ( -9.325 -5.482 -4.906) 11.877 7.822 ( 0.597 10.490 8.105) 13.270 7.966 ( 2.448 -0.249 0.841) 2.600 25.068 ( -0.524 0.257 0.073) 0.588 ======================= Grid point 73 (71/236) ======================= q-point: (-0.30 0.45 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 674 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( 6.881 6.077 -2.168) 9.432 2.232 ( 2.539 2.158 1.998) 3.885 2.351 ( 6.822 0.858 6.782) 9.658 2.748 ( -3.517 -1.547 1.761) 4.226 3.152 ( 2.720 4.294 0.549) 5.112 3.582 ( 6.890 -7.974 -1.201) 10.607 5.128 ( -2.622 -3.269 1.829) 4.573 5.389 ( -1.161 -0.229 0.036) 1.184 5.591 ( 5.638 0.177 -0.374) 5.653 7.669 ( -11.943 -1.724 -5.787) 13.383 8.014 ( 0.506 0.332 -0.189) 0.634 25.053 ( -0.339 -0.030 -0.033) 0.341 ======================= Grid point 74 (72/236) ======================= q-point: ( 0.45 -0.30 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( -7.014 8.266 7.098) 12.958 1.989 ( -9.902 14.383 1.337) 17.513 2.193 ( 3.088 -7.557 1.344) 8.274 2.914 ( -0.041 -1.431 -5.705) 5.882 3.122 ( -9.140 9.459 2.297) 13.353 3.505 ( 2.099 5.398 0.407) 5.806 5.271 ( -4.648 -3.220 0.212) 5.658 5.426 ( 6.804 -1.331 -3.305) 7.680 6.036 ( 13.692 10.444 7.178) 18.657 7.393 ( -10.714 -18.298 -7.291) 22.423 7.935 ( -2.234 1.055 -0.243) 2.482 25.071 ( 0.539 -0.452 0.018) 0.704 ======================= Grid point 75 (73/236) ======================= q-point: ( 0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -0.000 14.345 3.495) 14.765 0.851 ( -0.000 12.448 13.795) 18.581 1.620 ( -0.000 31.169 10.575) 32.914 2.721 ( 0.000 -2.783 0.058) 2.784 3.007 ( 0.000 -5.677 2.849) 6.352 3.483 ( -0.000 3.846 -5.411) 6.639 5.189 ( 0.000 -0.671 -0.051) 0.673 5.766 ( -0.000 6.633 -13.267) 14.833 6.118 ( 0.000 -0.957 -0.701) 1.186 7.723 ( 0.000 -16.384 7.827) 18.158 7.772 ( -0.000 1.316 0.610) 1.451 25.116 ( 0.000 -0.285 -0.439) 0.523 ======================= Grid point 76 (74/236) ======================= q-point: (-0.05 0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 16.161 -0.000 11.356) 19.752 1.144 ( 19.020 -0.000 4.631) 19.575 1.988 ( 27.640 -0.000 6.961) 28.503 2.836 ( -2.395 -0.000 5.915) 6.381 3.028 ( -4.185 -0.000 2.225) 4.739 3.406 ( -0.008 0.000 -3.899) 3.899 5.221 ( -2.400 0.000 -2.759) 3.657 5.321 ( 2.210 -0.000 0.137) 2.214 5.660 ( -7.591 -0.000 7.097) 10.392 7.871 ( 3.410 -0.000 0.517) 3.449 8.402 ( -8.543 0.000 -12.621) 15.240 25.095 ( -0.823 0.000 -0.294) 0.874 ======================= Grid point 77 (75/236) ======================= q-point: ( 0.07 0.36 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 7.113 -0.757 6.147) 9.432 2.134 ( 13.029 5.837 3.146) 14.619 2.698 ( -5.640 -7.488 3.448) 9.988 2.934 ( 2.225 0.307 -7.416) 7.749 3.057 ( -2.824 4.684 5.807) 7.978 3.416 ( 6.154 -0.240 4.628) 7.704 5.088 ( -0.326 5.574 -1.185) 5.708 5.407 ( 0.649 1.387 -0.810) 1.732 5.582 ( -7.087 0.178 3.995) 8.137 7.491 ( -3.479 -1.850 -10.326) 11.053 7.996 ( 1.343 -0.101 0.343) 1.389 25.055 ( -0.334 0.000 -0.225) 0.403 ======================= Grid point 78 (76/236) ======================= q-point: (-0.18 -0.39 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( -10.421 -0.884 -5.635) 11.880 2.066 ( -6.477 -1.988 -10.803) 12.752 2.627 ( -6.607 0.001 9.727) 11.758 2.854 ( 2.682 9.687 -2.654) 10.396 3.222 ( 2.495 -7.643 -3.632) 8.822 3.445 ( -2.426 -0.233 -6.499) 6.941 5.050 ( -0.115 -4.287 2.259) 4.847 5.325 ( -3.774 -1.979 2.215) 4.803 5.969 ( 15.778 -0.648 -8.682) 18.021 7.264 ( -2.087 3.238 12.224) 12.817 7.978 ( -1.724 0.107 -0.956) 1.974 25.055 ( 0.304 -0.051 0.393) 0.500 ======================= Grid point 79 (77/236) ======================= q-point: (-0.43 -0.14 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( -14.765 -0.464 -5.467) 15.752 1.761 ( -2.282 4.190 -5.266) 7.105 2.330 ( 6.802 -11.918 5.279) 14.703 2.710 ( -4.672 -2.500 2.181) 5.730 3.173 ( -0.790 9.874 -5.562) 11.361 3.447 ( 0.588 -1.465 -4.373) 4.649 5.090 ( -2.065 -3.274 2.984) 4.887 5.352 ( 1.402 1.506 -6.357) 6.682 6.182 ( -11.884 -1.955 -0.851) 12.074 7.309 ( 11.386 6.773 7.371) 15.161 7.858 ( -1.493 0.332 -0.693) 1.679 25.087 ( 0.298 -0.312 0.301) 0.526 ======================= Grid point 80 (78/236) ======================= q-point: ( 0.32 0.11 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 11.465 6.179 4.750) 13.863 1.681 ( 10.730 2.513 10.344) 15.115 2.313 ( -1.656 5.306 -2.723) 6.190 2.740 ( -1.784 -0.290 0.672) 1.929 3.132 ( 5.857 -3.707 6.642) 9.600 3.390 ( -0.728 3.442 -0.685) 3.584 5.211 ( 2.601 2.748 -3.751) 5.328 5.300 ( 0.328 -2.831 -0.597) 2.911 6.349 ( 5.272 7.438 6.316) 11.091 7.225 ( -8.589 -13.560 -11.133) 19.534 7.883 ( 2.038 0.130 0.445) 2.090 25.084 ( -0.522 0.008 -0.250) 0.579 ======================= Grid point 81 (79/236) ======================= q-point: (-0.56 0.27 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 674 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( 4.744 -2.500 -6.488) 8.417 2.165 ( 4.107 -10.335 -1.376) 11.206 2.238 ( 4.789 2.304 -4.101) 6.713 2.785 ( -0.719 5.889 2.818) 6.568 3.272 ( 0.122 -4.903 -1.445) 5.113 3.541 ( 5.583 -5.155 1.177) 7.690 5.278 ( -0.521 1.428 0.247) 1.540 5.410 ( 3.810 1.161 -1.140) 4.143 5.900 ( -16.321 -5.747 -7.920) 19.030 7.374 ( 8.358 10.237 11.575) 17.568 7.968 ( 1.583 -0.499 0.287) 1.684 25.062 ( -0.423 0.227 -0.003) 0.480 ======================= Grid point 82 (80/236) ======================= q-point: ( 0.19 -0.48 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( -10.257 1.961 -3.185) 10.918 2.153 ( -12.788 1.554 -5.114) 13.860 2.458 ( 1.743 -5.900 -5.351) 8.154 2.987 ( 7.261 0.914 -6.647) 9.886 3.037 ( -4.538 0.505 3.041) 5.486 3.413 ( -7.950 5.284 -0.207) 9.548 5.205 ( 0.665 4.222 -0.769) 4.342 5.463 ( 4.801 3.428 -1.203) 6.020 5.520 ( -0.423 -0.502 -1.547) 1.680 7.671 ( 6.128 -2.955 11.870) 13.682 7.991 ( -1.480 -0.051 0.064) 1.482 25.059 ( 0.436 -0.049 0.159) 0.467 ======================= Grid point 83 (81/236) ======================= q-point: (-0.06 -0.23 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -14.333 0.000 -10.186) 17.583 1.139 ( -12.511 0.000 -14.549) 19.189 1.737 ( -18.875 0.000 -19.824) 27.372 2.936 ( -3.163 0.000 -2.665) 4.136 3.165 ( 2.729 0.000 -4.656) 5.397 3.303 ( 0.214 -0.000 5.847) 5.851 5.148 ( -1.504 -0.000 4.185) 4.447 5.304 ( 0.885 -0.000 1.517) 1.756 6.019 ( 7.412 0.000 -8.315) 11.139 7.828 ( -2.701 0.000 -1.351) 3.020 8.189 ( 4.794 -0.000 16.587) 17.266 25.100 ( 0.602 -0.000 0.637) 0.876 ======================= Grid point 85 (82/236) ======================= q-point: (-0.19 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 19.367 -3.470 -0.000) 19.676 1.151 ( 17.714 -5.778 -0.000) 18.632 2.064 ( 26.694 -12.898 -0.000) 29.647 2.698 ( -3.449 5.890 0.000) 6.826 3.026 ( -3.051 -1.435 0.000) 3.372 3.408 ( -0.193 2.738 -0.000) 2.745 5.324 ( -5.737 -5.617 0.000) 8.029 5.328 ( 3.642 -0.991 -0.000) 3.774 5.590 ( -5.976 -0.867 0.000) 6.039 7.872 ( 3.604 -0.553 -0.000) 3.646 8.439 ( -7.049 8.952 0.000) 11.395 25.095 ( -0.789 0.289 0.000) 0.840 ======================= Grid point 86 (83/236) ======================= q-point: (-0.44 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( 0.284 5.578 -0.000) 5.585 2.206 ( 1.036 -0.261 -0.000) 1.069 2.262 ( 10.259 0.453 -0.000) 10.269 2.732 ( -0.958 0.434 0.000) 1.052 3.041 ( -1.040 4.236 -0.000) 4.361 3.761 ( 5.015 -6.215 -0.000) 7.986 5.147 ( -1.706 -1.061 0.000) 2.009 5.400 ( -0.992 -0.694 0.000) 1.210 5.582 ( 3.236 0.661 -0.000) 3.303 7.778 ( -7.011 -2.044 0.000) 7.303 8.008 ( 0.034 0.408 -0.000) 0.409 25.054 ( -0.207 -0.030 0.000) 0.209 ======================= Grid point 87 (84/236) ======================= q-point: ( 0.31 -0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -10.475 9.671 0.000) 14.257 1.642 ( -10.006 15.550 0.000) 18.491 2.359 ( 4.784 -9.035 -0.000) 10.224 2.771 ( -17.258 16.980 0.000) 24.211 3.038 ( 0.514 -1.227 0.000) 1.330 3.401 ( 3.628 3.100 -0.000) 4.772 5.323 ( -4.718 -1.938 0.000) 5.101 5.489 ( 9.351 0.649 -0.000) 9.374 5.753 ( 9.398 7.877 -0.000) 12.262 7.855 ( -5.912 -17.456 0.000) 18.431 7.914 ( -2.819 1.183 0.000) 3.057 25.081 ( 0.644 -0.392 -0.000) 0.754 ======================= Grid point 88 (85/236) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.336 ( -0.000 16.292 -0.000) 16.292 0.361 ( -0.000 17.021 -0.000) 17.021 0.772 ( -0.000 36.344 -0.000) 36.344 2.768 ( 0.000 -1.555 0.000) 1.555 3.062 ( 0.000 -2.560 0.000) 2.560 3.486 ( -0.000 1.981 -0.000) 1.981 5.195 ( -0.000 0.054 -0.000) 0.054 5.842 ( -0.000 2.415 -0.000) 2.415 6.143 ( 0.000 -0.602 0.000) 0.602 7.741 ( -0.000 0.829 -0.000) 0.829 7.838 ( 0.000 -7.355 0.000) 7.355 25.127 ( 0.000 -0.175 0.000) 0.175 ======================= Grid point 89 (86/236) ======================= q-point: ( 0.18 0.10 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 674 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 7.486 5.958 14.610) 17.464 1.321 ( 13.036 10.868 9.212) 19.311 2.067 ( 12.961 15.638 5.561) 21.059 2.745 ( -1.365 -5.965 4.091) 7.361 3.119 ( 2.295 -3.896 3.184) 5.530 3.343 ( -1.364 3.493 -2.622) 4.576 5.230 ( 2.658 1.938 -2.890) 4.379 5.387 ( -3.344 0.804 -4.417) 5.598 6.090 ( -5.798 4.264 7.532) 10.418 7.739 ( 1.728 -9.686 -8.073) 12.727 7.904 ( 0.842 -4.766 -3.955) 6.251 25.093 ( -0.566 -0.190 -0.397) 0.717 ======================= Grid point 90 (87/236) ======================= q-point: (-0.07 0.35 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( 14.772 -0.000 1.840) 14.886 1.980 ( 17.778 -0.000 3.159) 18.056 2.764 ( -7.405 -0.000 8.419) 11.212 2.796 ( -9.079 -0.000 1.312) 9.173 3.018 ( 14.027 -0.000 3.162) 14.379 3.374 ( 3.473 0.000 -1.244) 3.689 5.056 ( -2.665 0.000 -1.619) 3.118 5.405 ( 1.220 0.000 -0.343) 1.267 5.520 ( -2.701 -0.000 2.075) 3.406 7.739 ( -10.521 0.000 -11.417) 15.525 7.991 ( 1.853 -0.000 0.172) 1.861 25.060 ( -0.546 0.000 -0.225) 0.590 ======================= Grid point 91 (88/236) ======================= q-point: (-0.32 -0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 674 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( -4.266 3.102 0.284) 5.282 2.211 ( -10.667 -0.133 2.986) 11.078 2.545 ( 0.798 -4.085 -2.939) 5.095 2.685 ( 0.263 11.726 -2.191) 11.932 3.368 ( 1.997 -2.096 1.317) 3.181 3.595 ( -0.970 -1.678 -5.951) 6.258 5.121 ( -0.354 -5.425 1.209) 5.569 5.325 ( -3.521 -2.677 2.713) 5.189 6.086 ( 20.198 2.699 -2.062) 20.482 7.082 ( -12.811 -2.043 1.080) 13.018 7.990 ( -1.318 0.455 -0.743) 1.580 25.052 ( 0.197 -0.211 0.234) 0.372 ======================= Grid point 92 (89/236) ======================= q-point: ( 0.43 -0.15 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( -13.658 7.046 -1.078) 15.406 1.565 ( -2.490 9.881 6.886) 12.298 2.447 ( 8.135 -6.179 2.097) 10.428 2.791 ( -6.481 -7.563 1.645) 10.095 2.908 ( -0.876 16.752 3.753) 17.190 3.530 ( 1.056 3.652 -6.138) 7.220 5.126 ( -2.393 -3.467 1.068) 4.346 5.545 ( 6.867 1.837 -14.484) 16.134 6.220 ( -11.943 2.212 -1.905) 12.295 7.192 ( 6.751 -9.855 6.268) 13.490 7.852 ( -1.510 0.984 -0.059) 1.803 25.092 ( 0.346 -0.427 -0.001) 0.549 ======================= Grid point 94 (90/236) ======================= q-point: ( 0.31 0.26 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 1.225 1.616 -0.051) 2.028 2.218 ( 9.826 1.652 3.633) 10.605 2.413 ( 2.890 -9.702 0.508) 10.136 2.685 ( 1.958 3.263 -5.351) 6.566 3.340 ( -1.525 -2.375 2.501) 3.771 3.511 ( 4.735 2.027 5.045) 7.209 5.236 ( 1.745 3.157 -0.927) 3.724 5.417 ( 3.784 0.901 -1.379) 4.127 6.055 ( -20.983 2.073 1.031) 21.111 7.127 ( 10.833 -0.722 -2.424) 11.125 7.969 ( 1.529 -0.290 0.460) 1.623 25.060 ( -0.398 0.131 -0.162) 0.449 ======================= Grid point 96 (91/236) ======================= q-point: (-0.19 -0.24 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( -9.934 -10.922 -10.623) 18.189 1.446 ( -14.448 -3.357 -12.111) 19.150 2.113 ( -10.095 -0.490 -12.000) 15.689 2.895 ( -3.018 4.109 1.221) 5.242 3.231 ( -0.678 -0.057 -1.862) 1.982 3.280 ( 1.816 -0.884 -4.418) 4.858 5.090 ( -1.879 -2.533 4.562) 5.546 5.294 ( 0.571 -2.652 2.659) 3.798 6.156 ( 1.464 -1.496 -4.494) 4.957 7.758 ( 7.240 9.104 10.516) 15.681 7.883 ( -0.287 0.049 1.441) 1.470 25.085 ( 0.476 0.059 0.702) 0.850 ======================= Grid point 97 (92/236) ======================= q-point: (-0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 212 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( -0.000 0.000 -13.883) 13.883 0.317 ( -0.000 0.000 -15.595) 15.595 0.756 ( -0.000 0.000 -36.715) 36.715 2.783 ( 0.000 -0.000 0.200) 0.200 3.121 ( -0.000 0.000 -3.204) 3.204 3.423 ( 0.000 -0.000 4.037) 4.037 5.169 ( 0.000 -0.000 2.364) 2.364 5.372 ( 0.000 -0.000 1.073) 1.073 6.139 ( 0.000 -0.000 0.962) 0.962 7.742 ( -0.000 0.000 -0.930) 0.930 8.385 ( 0.000 -0.000 2.472) 2.472 25.125 ( 0.000 -0.000 0.401) 0.401 ======================= Grid point 98 (93/236) ======================= q-point: (-0.32 0.18 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 12.771 -6.653 -10.676) 17.926 1.406 ( 13.005 -11.524 -5.796) 18.317 2.384 ( 19.431 -12.985 0.775) 23.383 2.602 ( -1.925 5.592 -4.808) 7.622 3.078 ( -1.054 0.676 -2.973) 3.226 3.353 ( -1.707 -0.844 1.663) 2.528 5.334 ( 2.859 -1.614 1.730) 3.711 5.383 ( -4.398 -1.896 2.833) 5.564 5.730 ( -9.686 -4.309 -7.868) 13.202 7.889 ( 3.751 -0.789 0.213) 3.839 8.083 ( -0.879 13.262 10.008) 16.637 25.086 ( -0.686 0.297 0.180) 0.769 ======================= Grid point 99 (94/236) ======================= q-point: ( 0.43 -0.57 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 0.000 -0.000 -0.975) 0.975 2.244 ( 0.000 -0.000 1.208) 1.208 2.292 ( -0.000 0.000 -7.803) 7.803 2.763 ( 0.000 -0.000 -3.582) 3.582 3.017 ( 0.000 -0.000 -1.862) 1.862 3.805 ( 0.000 -0.000 2.287) 2.287 5.196 ( 0.000 -0.000 -3.912) 3.912 5.414 ( 0.000 -0.000 -0.431) 0.431 5.573 ( 0.000 -0.000 0.071) 0.071 7.727 ( 0.000 -0.000 7.049) 7.049 8.001 ( 0.000 -0.000 0.112) 0.112 25.054 ( 0.000 -0.000 0.029) 0.029 ======================= Grid point 102 (95/236) ======================= q-point: ( 0.30 -0.16 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -3.131 12.586 8.168) 15.327 1.186 ( -11.993 13.035 2.888) 17.947 2.285 ( -3.875 25.626 3.498) 26.152 2.600 ( 3.941 -5.179 2.929) 7.137 2.915 ( -4.846 -6.435 1.426) 8.181 3.547 ( 3.104 5.167 -4.691) 7.638 5.176 ( -2.195 -2.480 0.383) 3.334 5.773 ( 10.557 4.115 -13.147) 17.356 6.138 ( 0.107 5.201 2.485) 5.765 7.433 ( -7.065 -19.368 2.695) 20.792 7.826 ( -2.057 0.837 0.327) 2.245 25.104 ( 0.449 -0.446 -0.205) 0.666 ======================= Grid point 104 (96/236) ======================= q-point: (-0.20 0.34 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 18.750 1.563 -0.809) 18.832 1.984 ( 19.798 -3.046 4.822) 20.603 2.515 ( -7.732 7.351 4.020) 11.401 2.830 ( -8.158 -3.388 2.729) 9.246 2.974 ( 15.745 -5.383 3.006) 16.909 3.406 ( 2.014 1.585 -2.304) 3.446 5.122 ( -3.684 -3.186 -0.543) 4.901 5.413 ( -0.815 -0.508 0.219) 0.985 5.498 ( 1.908 -0.501 0.688) 2.089 7.919 ( -12.419 1.639 -7.124) 14.411 7.993 ( 1.416 -0.280 -0.435) 1.507 25.063 ( -0.631 0.064 -0.125) 0.647 ======================= Grid point 105 (97/236) ======================= q-point: ( 0.55 -0.41 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( -4.864 4.102 4.309) 7.685 2.109 ( -5.129 -0.849 3.713) 6.389 2.437 ( -3.066 14.258 -0.398) 14.589 2.792 ( 3.701 -4.118 -8.609) 10.236 3.277 ( 4.235 2.110 6.190) 7.791 3.673 ( -5.127 3.176 -2.300) 6.455 5.218 ( 2.858 -4.521 -0.255) 5.354 5.330 ( -3.150 -2.653 2.145) 4.644 5.936 ( 15.724 8.098 2.660) 17.885 7.308 ( -13.140 -11.934 -5.232) 18.506 7.989 ( -1.236 0.720 -0.382) 1.480 25.055 ( 0.239 -0.351 0.073) 0.431 ======================= Grid point 106 (98/236) ======================= q-point: (-0.33 -0.24 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 674 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( -12.126 -3.003 -8.198) 14.942 1.791 ( -5.764 -8.188 -8.322) 13.020 2.170 ( -6.910 0.678 3.869) 7.948 2.771 ( -1.307 2.707 2.277) 3.771 3.338 ( -0.593 3.787 -3.958) 5.510 3.400 ( 0.229 -1.686 -9.485) 9.637 5.074 ( -3.037 -3.416 2.858) 5.390 5.312 ( 0.775 -2.861 0.619) 3.028 6.309 ( -7.226 -6.051 -3.878) 10.191 7.272 ( 13.681 13.626 11.232) 22.338 7.899 ( -1.944 0.145 -1.062) 2.221 25.074 ( 0.410 -0.233 0.520) 0.702 ======================= Grid point 108 (99/236) ======================= q-point: ( 0.17 0.26 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 674 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( 5.465 2.901 7.045) 9.376 2.002 ( 13.381 6.220 7.272) 16.451 2.574 ( 0.550 -9.128 2.713) 9.538 2.797 ( 6.603 0.105 -4.904) 8.226 3.264 ( -4.127 2.914 4.742) 6.930 3.325 ( 4.889 2.589 4.989) 7.450 5.189 ( 0.426 3.934 -1.876) 4.379 5.414 ( 3.543 2.066 -1.246) 4.287 5.842 ( -14.856 3.978 8.516) 17.580 7.441 ( 0.714 -6.571 -15.432) 16.788 7.961 ( 1.907 0.009 0.576) 1.992 25.063 ( -0.476 -0.010 -0.304) 0.565 ======================= Grid point 109 (100/236) ======================= q-point: (-0.08 -0.49 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 0.146 0.000 -10.180) 10.182 2.146 ( -11.815 0.000 -4.763) 12.739 2.717 ( -3.855 -0.000 12.699) 13.271 2.815 ( 11.614 -0.000 0.856) 11.645 3.118 ( -1.055 0.000 -6.936) 7.016 3.508 ( -3.001 0.000 -2.442) 3.869 4.995 ( 0.042 -0.000 1.127) 1.128 5.376 ( -2.866 -0.000 1.042) 3.050 5.676 ( 12.253 0.000 -5.406) 13.393 7.346 ( -3.539 -0.000 5.608) 6.631 8.007 ( -0.897 0.000 -0.569) 1.062 25.051 ( 0.116 -0.000 0.205) 0.235 ======================= Grid point 111 (101/236) ======================= q-point: (-0.21 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 0.000 -7.713 -11.485) 13.835 0.877 ( 0.000 -17.163 -13.327) 21.730 1.536 ( -0.000 -9.258 -27.317) 28.843 2.758 ( -0.000 1.334 0.854) 1.584 3.175 ( -0.000 3.299 -4.591) 5.653 3.326 ( 0.000 -1.345 4.595) 4.788 5.137 ( 0.000 -2.244 3.920) 4.516 5.418 ( 0.000 -5.701 6.027) 8.297 6.109 ( 0.000 0.351 1.512) 1.552 7.774 ( -0.000 -0.522 -1.546) 1.632 8.141 ( -0.000 13.852 1.477) 13.931 25.110 ( 0.000 0.221 0.657) 0.693 ======================= Grid point 112 (102/236) ======================= q-point: (-0.46 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 9.090 -6.179 -11.152) 15.658 1.783 ( 9.533 -11.562 -5.822) 16.077 2.370 ( -0.151 6.384 0.494) 6.405 2.754 ( 6.706 -6.162 0.940) 9.156 3.104 ( 3.913 1.050 -4.756) 6.248 3.405 ( -1.090 -4.714 0.623) 4.878 5.319 ( -2.208 -2.114 4.582) 5.508 5.336 ( 4.173 2.052 -0.406) 4.668 6.046 ( -12.299 -7.702 -10.831) 18.108 7.511 ( 4.562 14.593 15.233) 21.583 7.917 ( 2.129 -0.490 -0.239) 2.198 25.077 ( -0.600 0.206 0.157) 0.654 ======================= Grid point 113 (103/236) ======================= q-point: ( 0.29 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.935 ( -0.596 -3.097 -0.483) 3.191 2.231 ( -4.854 -1.281 -0.058) 5.020 2.505 ( -2.225 -0.676 -10.575) 10.828 2.828 ( 9.478 1.750 -3.549) 10.271 3.081 ( -6.945 -3.539 0.336) 7.802 3.686 ( -3.513 5.301 2.930) 7.002 5.279 ( 1.095 3.161 -6.172) 7.021 5.408 ( 1.252 1.176 -0.300) 1.743 5.575 ( -3.029 -0.411 0.632) 3.121 7.536 ( 5.045 0.681 9.370) 10.664 8.002 ( -0.205 -0.313 0.172) 0.412 25.053 ( 0.129 0.033 0.038) 0.138 ======================= Grid point 114 (104/236) ======================= q-point: ( 0.42 -0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( -9.098 5.716 0.000) 10.744 2.126 ( -5.954 14.824 -0.000) 15.975 2.135 ( 0.832 -4.844 0.000) 4.915 2.961 ( 4.667 -1.307 -0.000) 4.846 3.133 ( 3.303 2.429 -0.000) 4.100 3.566 ( -9.214 8.167 0.000) 12.312 5.302 ( 6.890 -2.519 -0.000) 7.336 5.361 ( -3.907 -2.638 0.000) 4.714 5.732 ( 9.608 7.763 -0.000) 12.352 7.650 ( -7.289 -13.426 0.000) 15.277 7.980 ( -1.684 0.442 0.000) 1.741 25.062 ( 0.383 -0.367 -0.000) 0.530 ======================= Grid point 115 (105/236) ======================= q-point: ( 0.17 -0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( -4.001 15.308 -0.000) 15.823 0.852 ( -11.957 15.241 0.000) 19.372 1.623 ( -11.443 30.644 -0.000) 32.711 2.690 ( 2.676 -4.648 -0.000) 5.363 3.006 ( -2.438 -3.910 0.000) 4.608 3.501 ( 3.967 3.805 -0.000) 5.497 5.207 ( -1.967 -0.816 0.000) 2.130 5.891 ( 4.148 6.274 -0.000) 7.521 5.910 ( 15.881 4.479 -0.000) 16.500 7.727 ( -4.975 -4.358 0.000) 6.614 7.902 ( -13.914 -14.829 0.000) 20.335 25.115 ( 0.561 -0.340 -0.000) 0.657 ======================= Grid point 116 (106/236) ======================= q-point: (-0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 17.461 0.000 -0.000) 17.461 0.712 ( 18.825 0.000 -0.000) 18.825 1.322 ( 31.670 0.000 -0.000) 31.670 2.793 ( -0.318 -0.000 0.000) 0.318 3.060 ( -1.848 -0.000 0.000) 1.848 3.453 ( -0.446 -0.000 0.000) 0.446 5.253 ( 2.823 0.000 -0.000) 2.823 5.321 ( -2.939 -0.000 0.000) 2.939 5.695 ( -5.463 -0.000 0.000) 5.463 7.799 ( 3.061 0.000 -0.000) 3.061 8.709 ( -7.017 -0.000 0.000) 7.017 25.114 ( -0.699 -0.000 0.000) 0.699 ======================= Grid point 117 (107/236) ======================= q-point: (-0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.810 ( 18.278 0.858 -0.000) 18.298 1.942 ( 16.850 -3.051 -0.000) 17.124 2.320 ( -6.604 6.961 0.000) 9.595 2.837 ( -7.241 -0.705 0.000) 7.275 3.080 ( 7.322 -3.301 -0.000) 8.032 3.435 ( 7.160 -4.388 -0.000) 8.398 5.185 ( -4.712 -2.261 0.000) 5.227 5.421 ( -2.592 -0.791 0.000) 2.710 5.506 ( 3.736 -0.802 -0.000) 3.821 7.937 ( -6.106 2.430 0.000) 6.571 8.016 ( -2.255 0.101 0.000) 2.257 25.062 ( -0.544 0.110 0.000) 0.555 ======================= Grid point 118 (108/236) ======================= q-point: (-0.21 -0.50 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( -6.261 6.575 -3.161) 9.614 2.335 ( 1.186 -2.339 -8.140) 8.552 2.457 ( -3.834 -0.059 12.176) 12.766 2.787 ( 8.673 1.202 -0.574) 8.775 3.255 ( 0.837 -1.718 -2.325) 3.010 3.536 ( 2.014 -1.881 -0.824) 2.877 5.029 ( -1.398 -4.484 1.314) 4.878 5.360 ( -3.078 -0.556 1.177) 3.342 5.772 ( 15.135 0.900 -3.920) 15.660 7.293 ( -11.620 -0.643 -0.544) 11.651 8.016 ( -0.474 0.250 -0.553) 0.770 25.048 ( -0.077 -0.059 0.126) 0.159 ======================= Grid point 119 (109/236) ======================= q-point: ( 0.54 -0.25 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( -5.870 5.780 1.794) 8.432 1.901 ( -13.422 4.160 -0.656) 14.068 2.153 ( 1.231 -7.144 2.739) 7.750 2.759 ( -1.857 -3.327 -1.110) 3.969 3.238 ( -2.225 10.349 -0.504) 10.598 3.572 ( 1.202 2.542 -6.906) 7.457 5.117 ( -4.156 -3.810 1.021) 5.730 5.414 ( 4.897 -2.647 -5.051) 7.517 6.539 ( -16.576 -1.860 -2.416) 16.854 6.845 ( 17.415 1.194 6.254) 18.542 7.906 ( -1.973 0.808 -0.622) 2.221 25.074 ( 0.452 -0.486 0.248) 0.708 ======================= Grid point 122 (110/236) ======================= q-point: ( 0.16 -0.59 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 674 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( -2.221 -2.300 0.394) 3.221 2.295 ( -0.612 -2.208 -0.667) 2.387 2.640 ( -4.268 1.213 -2.410) 5.049 2.874 ( 10.652 1.553 -5.182) 11.947 3.097 ( -6.827 -1.431 3.676) 7.885 3.540 ( -2.093 3.657 0.300) 4.224 5.250 ( 0.881 8.481 -2.345) 8.844 5.391 ( 0.364 0.396 -0.015) 0.538 5.556 ( -1.991 0.317 0.870) 2.196 7.396 ( 3.355 -0.939 3.736) 5.108 8.006 ( -0.165 -0.318 0.083) 0.368 25.051 ( 0.084 0.038 0.019) 0.094 ======================= Grid point 123 (111/236) ======================= q-point: (-0.09 -0.34 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( -14.730 0.000 -8.899) 17.209 1.649 ( -8.517 0.000 -14.938) 17.195 2.402 ( -18.014 0.000 -7.941) 19.687 2.995 ( -0.561 -0.000 1.897) 1.978 3.167 ( 6.487 0.000 -3.883) 7.560 3.264 ( -2.286 0.000 -2.677) 3.520 5.075 ( 0.338 -0.000 3.864) 3.879 5.280 ( -2.330 -0.000 2.210) 3.211 6.022 ( 10.018 0.000 -8.917) 13.412 7.710 ( 6.901 -0.000 17.854) 19.141 7.910 ( -2.645 0.000 -1.344) 2.967 25.075 ( 0.567 -0.000 0.646) 0.860 ======================= Grid point 124 (112/236) ======================= q-point: (-0.34 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 0.000 -5.901 -9.172) 10.907 1.459 ( 0.000 -9.662 -14.395) 17.337 2.142 ( 0.000 -13.527 -7.217) 15.332 2.696 ( -0.000 1.759 1.865) 2.564 3.169 ( -0.000 5.292 -5.996) 7.998 3.347 ( 0.000 -2.694 -1.335) 3.007 5.099 ( 0.000 -2.862 5.104) 5.851 5.360 ( 0.000 0.460 3.390) 3.421 6.072 ( 0.000 0.189 1.305) 1.319 7.779 ( -0.000 13.701 4.937) 14.563 7.816 ( -0.000 -0.363 -1.482) 1.526 25.095 ( 0.000 -0.053 0.581) 0.584 ======================= Grid point 125 (113/236) ======================= q-point: (-0.59 0.16 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( 7.533 -1.990 -3.880) 8.704 2.060 ( 11.079 -5.084 -0.563) 12.203 2.233 ( -2.277 2.955 -0.266) 3.740 2.725 ( 0.336 1.216 2.042) 2.400 3.238 ( 5.021 -2.289 -3.175) 6.367 3.449 ( 1.439 -1.560 2.652) 3.397 5.260 ( 0.639 1.541 0.601) 1.773 5.329 ( 4.646 -0.788 0.543) 4.743 6.468 ( -19.129 -7.650 -10.584) 23.162 6.926 ( 12.181 10.007 11.251) 19.368 7.928 ( 1.994 -0.247 0.066) 2.011 25.072 ( -0.560 0.109 -0.013) 0.571 ======================= Grid point 130 (114/236) ======================= q-point: (-0.10 0.24 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 19.867 -0.000 4.648) 20.403 1.531 ( 20.040 -0.000 3.155) 20.287 2.495 ( 23.310 -0.000 5.818) 24.025 2.758 ( -5.376 -0.000 6.269) 8.259 2.921 ( -6.551 -0.000 1.583) 6.739 3.412 ( 0.679 0.000 -3.572) 3.636 5.157 ( -3.687 0.000 -1.710) 4.065 5.374 ( 2.561 0.000 -0.246) 2.572 5.534 ( -4.724 -0.000 3.776) 6.048 7.937 ( 3.082 -0.000 0.280) 3.094 8.198 ( -11.885 0.000 -10.021) 15.546 25.079 ( -0.814 0.000 -0.221) 0.844 ======================= Grid point 131 (115/236) ======================= q-point: (-0.35 0.49 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( -5.883 7.305 1.211) 9.458 2.252 ( -5.018 0.822 6.946) 8.608 2.511 ( 11.077 2.188 -6.296) 12.928 2.755 ( 1.340 1.942 -1.410) 2.748 3.214 ( 3.739 2.753 4.742) 6.636 3.672 ( 2.225 -6.055 -2.309) 6.852 5.094 ( -0.621 -4.251 1.587) 4.580 5.355 ( -2.834 -1.048 0.813) 3.129 5.769 ( 12.997 3.468 -0.650) 13.467 7.406 ( -14.494 -5.222 -3.790) 15.866 8.016 ( -0.250 0.545 -0.296) 0.668 25.048 ( -0.125 -0.149 0.045) 0.200 ======================= Grid point 132 (116/236) ======================= q-point: ( 0.40 -0.26 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 674 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( -4.114 10.107 7.135) 13.038 1.737 ( -15.169 12.376 0.386) 19.581 2.280 ( 5.601 -8.769 1.199) 10.474 2.875 ( -3.272 4.014 -1.956) 5.536 2.942 ( -8.403 8.876 2.264) 12.431 3.579 ( 4.566 5.341 -2.903) 7.603 5.178 ( -4.361 -3.487 0.549) 5.611 5.592 ( 9.864 -1.128 -7.379) 12.370 6.266 ( 8.100 12.688 5.386) 15.988 7.172 ( -10.566 -21.299 -3.290) 24.002 7.891 ( -2.189 1.276 -0.112) 2.536 25.082 ( 0.561 -0.560 0.012) 0.793 ======================= Grid point 134 (117/236) ======================= q-point: ( 0.28 0.15 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 7.203 4.086 7.045) 10.872 1.909 ( 9.261 7.494 6.796) 13.716 2.347 ( 3.602 -5.420 -1.648) 6.713 2.724 ( 1.465 0.465 -1.997) 2.520 3.232 ( 3.960 -1.383 7.025) 8.182 3.387 ( 0.592 3.978 -0.454) 4.047 5.243 ( 0.590 2.426 -2.900) 3.827 5.344 ( 4.038 -1.356 0.285) 4.270 6.275 ( -12.510 9.273 11.522) 19.371 7.180 ( 3.901 -12.744 -16.666) 21.340 7.924 ( 2.034 0.150 0.406) 2.079 25.073 ( -0.562 -0.016 -0.207) 0.599 ======================= Grid point 136 (118/236) ======================= q-point: (-0.22 -0.35 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -10.612 -6.129 -6.913) 14.071 1.927 ( -8.404 0.290 -11.660) 14.375 2.422 ( -12.773 0.793 4.214) 13.474 2.879 ( -0.180 6.384 0.709) 6.425 3.292 ( 4.212 -3.668 -4.246) 7.017 3.405 ( -1.749 -0.682 -8.396) 8.603 5.044 ( -0.889 -3.422 2.780) 4.497 5.256 ( -2.614 -2.731 2.974) 4.810 6.215 ( 6.995 -2.284 -8.544) 11.276 7.298 ( 6.748 7.061 15.072) 17.960 7.940 ( -2.109 -0.014 -1.302) 2.479 25.062 ( 0.390 -0.076 0.576) 0.700 ======================= Grid point 137 (119/236) ======================= q-point: (-0.47 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( -0.000 -0.235 -6.115) 6.119 1.741 ( -0.000 4.107 -5.255) 6.670 2.433 ( 0.000 -16.967 6.274) 18.090 2.626 ( 0.000 0.302 2.418) 2.436 3.171 ( -0.000 10.598 -7.043) 12.725 3.453 ( -0.000 -1.513 -3.867) 4.153 5.069 ( 0.000 -3.256 3.348) 4.670 5.369 ( -0.000 1.489 -8.464) 8.594 6.054 ( 0.000 -0.338 0.557) 0.652 7.427 ( -0.000 6.452 7.304) 9.746 7.841 ( -0.000 0.334 -0.862) 0.924 25.090 ( 0.000 -0.335 0.308) 0.455 ======================= Grid point 139 (120/236) ======================= q-point: (-0.60 0.32 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 0.755 -0.018 -2.577) 2.685 2.208 ( 0.962 -5.544 0.401) 5.641 2.398 ( 9.057 -1.431 -9.816) 13.432 2.788 ( 1.904 6.306 -0.385) 6.599 3.175 ( -8.463 -4.068 -1.831) 9.566 3.678 ( 6.298 -3.427 2.791) 7.694 5.284 ( 1.266 0.737 -3.077) 3.408 5.460 ( 0.194 1.968 -2.335) 3.060 5.636 ( -8.949 -3.591 -2.344) 9.923 7.501 ( 4.372 5.028 10.427) 12.374 7.991 ( 0.767 -0.213 0.230) 0.828 25.056 ( -0.226 0.122 0.025) 0.258 ======================= Grid point 140 (121/236) ======================= q-point: ( 0.15 -0.43 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 674 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( -9.195 5.226 -8.206) 13.387 1.848 ( -16.037 5.770 -8.044) 18.846 2.520 ( 2.128 -8.576 -2.704) 9.240 2.833 ( -12.329 4.668 -0.380) 13.188 3.137 ( 3.966 1.096 -6.810) 7.957 3.303 ( -2.099 2.781 1.580) 3.826 5.228 ( 1.713 3.176 2.067) 4.158 5.429 ( -3.855 1.366 0.307) 4.101 5.678 ( 11.457 3.302 -7.411) 14.039 7.763 ( 2.991 -7.287 15.459) 17.350 7.952 ( -2.256 0.264 -0.302) 2.292 25.069 ( 0.576 -0.128 0.250) 0.641 ======================= Grid point 141 (122/236) ======================= q-point: (-0.10 -0.18 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -9.185 0.000 -13.065) 15.970 0.809 ( -19.179 0.000 -11.387) 22.305 1.502 ( -5.503 0.000 -29.773) 30.278 2.843 ( -5.561 -0.000 0.212) 5.565 3.201 ( 1.040 0.000 -5.293) 5.394 3.311 ( 0.416 -0.000 5.988) 6.003 5.116 ( -1.368 -0.000 4.131) 4.351 5.327 ( 1.072 -0.000 2.094) 2.352 6.107 ( 1.578 0.000 -2.203) 2.710 7.785 ( -1.586 0.000 -1.603) 2.255 8.272 ( 3.456 -0.000 9.825) 10.415 25.110 ( 0.343 -0.000 0.710) 0.788 ======================= Grid point 143 (123/236) ======================= q-point: (-0.23 0.23 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 22.020 -0.947 -0.000) 22.040 1.519 ( 19.378 -2.477 -0.000) 19.535 2.554 ( 22.457 -10.547 -0.000) 24.811 2.607 ( -5.774 6.720 0.000) 8.860 2.938 ( -5.818 -2.133 0.000) 6.196 3.412 ( 0.572 3.006 -0.000) 3.060 5.219 ( -4.951 -3.631 0.000) 6.140 5.394 ( 2.715 -1.686 -0.000) 3.195 5.492 ( -3.325 0.186 0.000) 3.330 7.938 ( 2.985 -0.352 -0.000) 3.006 8.256 ( -11.159 4.459 0.000) 12.017 25.079 ( -0.786 0.180 0.000) 0.806 ======================= Grid point 144 (124/236) ======================= q-point: ( 0.52 -0.52 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( -5.000 4.628 0.000) 6.813 2.161 ( -4.805 0.807 0.000) 4.872 2.422 ( 5.055 9.259 -0.000) 10.549 2.812 ( 6.828 -1.078 -0.000) 6.913 3.061 ( 3.569 2.706 -0.000) 4.479 3.786 ( -2.269 -1.533 0.000) 2.738 5.149 ( 1.953 -2.858 -0.000) 3.462 5.374 ( -2.192 -1.578 0.000) 2.701 5.686 ( 8.036 4.317 -0.000) 9.122 7.601 ( -10.619 -8.016 0.000) 13.305 8.007 ( -0.271 0.552 0.000) 0.615 25.052 ( -0.002 -0.211 0.000) 0.211 ======================= Grid point 145 (125/236) ======================= q-point: ( 0.27 -0.27 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -5.990 12.800 0.000) 14.132 1.423 ( -12.530 15.499 0.000) 19.931 2.448 ( -13.939 23.294 0.000) 27.146 2.459 ( 5.347 -8.753 -0.000) 10.257 3.002 ( -3.920 -3.281 0.000) 5.112 3.497 ( 5.524 4.725 -0.000) 7.269 5.235 ( -3.999 -2.266 0.000) 4.596 5.699 ( 11.941 0.940 -0.000) 11.977 5.938 ( 8.771 10.235 -0.000) 13.479 7.666 ( -12.306 -19.974 0.000) 23.460 7.869 ( -2.357 -0.223 0.000) 2.367 25.094 ( 0.681 -0.460 -0.000) 0.822 ======================= Grid point 146 (126/236) ======================= q-point: ( 0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( -0.000 7.353 -2.106) 7.648 1.546 ( -0.000 9.864 7.108) 12.158 2.606 ( 0.000 -2.471 1.634) 2.962 2.639 ( 0.000 -9.873 3.806) 10.581 2.912 ( -0.000 15.455 4.064) 15.981 3.542 ( -0.000 3.766 -7.219) 8.142 5.102 ( 0.000 -3.577 1.151) 3.758 5.640 ( -0.000 2.948 -20.452) 20.664 6.064 ( 0.000 -0.903 -0.188) 0.922 7.267 ( 0.000 -7.712 9.378) 12.142 7.835 ( -0.000 1.144 -0.113) 1.149 25.096 ( 0.000 -0.449 -0.016) 0.450 ======================= Grid point 147 (127/236) ======================= q-point: ( 0.14 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 8.680 5.688 12.767) 16.452 1.559 ( 12.716 9.642 8.973) 18.308 2.384 ( 16.169 6.168 0.836) 17.325 2.707 ( -1.042 -4.390 4.933) 6.685 3.157 ( 1.077 -2.602 4.561) 5.361 3.313 ( -1.669 3.700 -1.910) 4.486 5.261 ( -0.684 3.118 -4.285) 5.343 5.362 ( 1.830 0.130 -0.368) 1.871 5.912 ( -11.369 4.861 9.742) 15.742 7.780 ( 1.314 -10.385 -15.158) 18.421 7.917 ( 0.981 -0.938 -1.030) 1.704 25.081 ( -0.627 -0.181 -0.322) 0.728 ======================= Grid point 148 (128/236) ======================= q-point: (-0.11 0.39 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( 13.073 0.000 -4.952) 13.980 2.283 ( 9.924 0.000 -1.129) 9.988 2.594 ( -8.985 -0.000 10.255) 13.634 2.642 ( -3.551 -0.000 2.054) 4.102 3.211 ( 5.366 0.000 -3.352) 6.327 3.456 ( 4.237 -0.000 2.904) 5.136 5.009 ( -2.022 0.000 -0.496) 2.082 5.405 ( -1.278 -0.000 0.294) 1.312 5.554 ( 6.563 0.000 -1.724) 6.785 7.519 ( -11.602 0.000 -5.946) 13.036 8.017 ( 0.691 0.000 -0.221) 0.726 25.051 ( -0.328 0.000 -0.050) 0.331 ======================= Grid point 149 (129/236) ======================= q-point: (-0.36 -0.36 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( -2.870 -1.233 0.137) 3.127 2.025 ( -7.967 0.247 1.869) 8.187 2.378 ( -14.242 0.949 -3.590) 14.718 2.747 ( 2.229 4.463 -1.106) 5.110 3.382 ( 0.298 0.623 -0.532) 0.872 3.591 ( 0.710 0.807 -7.958) 8.030 5.103 ( -2.193 -4.760 0.207) 5.245 5.275 ( -0.600 -4.584 2.607) 5.307 6.457 ( 11.938 -3.802 -5.524) 13.692 6.868 ( -4.249 6.724 8.305) 11.499 7.958 ( -1.849 0.470 -0.944) 2.128 25.057 ( 0.325 -0.318 0.355) 0.577 ======================= Grid point 150 (130/236) ======================= q-point: (-0.24 -0.19 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -15.091 -4.063 -12.238) 19.850 1.194 ( -6.415 -15.386 -11.335) 20.159 2.010 ( -1.493 -0.853 -15.834) 15.927 2.797 ( -5.776 1.822 2.113) 6.414 3.226 ( 0.173 0.633 -1.960) 2.067 3.312 ( 1.168 0.204 -4.756) 4.901 5.055 ( -1.402 -2.474 5.015) 5.765 5.313 ( 1.007 -2.965 3.410) 4.629 6.121 ( -3.553 -0.434 0.457) 3.609 7.816 ( -0.328 0.919 -1.683) 1.946 7.975 ( 7.225 9.651 7.900) 14.414 25.092 ( 0.276 0.062 0.786) 0.836 ======================= Grid point 152 (131/236) ======================= q-point: ( 0.26 0.31 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 0.939 -0.910 -0.179) 1.320 2.278 ( -2.359 -4.099 3.079) 5.643 2.592 ( 14.533 0.093 -0.647) 14.547 2.721 ( 0.950 1.477 -8.043) 8.232 3.239 ( -8.492 -2.423 3.221) 9.400 3.608 ( 3.964 3.303 3.710) 6.355 5.290 ( 4.034 3.285 -1.490) 5.412 5.472 ( 1.013 1.876 -2.596) 3.360 5.697 ( -14.066 0.767 1.332) 14.150 7.298 ( 6.402 0.341 1.160) 6.516 7.992 ( 0.798 -0.314 0.262) 0.897 25.054 ( -0.195 0.079 -0.075) 0.224 ======================= Grid point 158 (132/236) ======================= q-point: ( 0.51 -0.37 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( -4.707 5.851 6.228) 9.756 2.047 ( -1.225 -5.150 1.023) 5.392 2.287 ( -11.530 12.683 -0.877) 17.163 2.840 ( 0.064 -4.339 -5.366) 6.901 3.297 ( -1.943 6.150 1.472) 6.616 3.623 ( 1.094 5.549 -1.935) 5.977 5.198 ( -4.718 -3.665 -0.148) 5.976 5.357 ( 6.047 -5.268 -0.438) 8.032 6.279 ( 17.905 12.334 5.326) 22.384 7.025 ( -15.223 -15.834 -5.138) 22.557 7.957 ( -1.915 0.960 -0.430) 2.185 25.061 ( 0.397 -0.503 0.120) 0.652 ======================= Grid point 159 (133/236) ======================= q-point: ( 0.26 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -0.000 13.093 0.751) 13.115 1.124 ( -0.000 13.126 9.572) 16.246 2.248 ( -0.000 28.157 5.879) 28.764 2.653 ( 0.000 -3.645 0.505) 3.680 2.852 ( 0.000 -9.150 3.110) 9.664 3.580 ( -0.000 5.274 -5.827) 7.859 5.154 ( 0.000 -2.648 0.441) 2.685 5.925 ( -0.000 8.805 -17.217) 19.338 6.095 ( 0.000 -1.212 -0.437) 1.288 7.359 ( 0.000 -18.209 9.347) 20.468 7.803 ( -0.000 1.617 0.278) 1.641 25.108 ( 0.000 -0.480 -0.248) 0.540 ======================= Grid point 161 (134/236) ======================= q-point: (-0.24 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( 15.597 3.342 -2.490) 16.144 2.319 ( 5.938 2.880 0.042) 6.600 2.360 ( -1.298 2.662 6.202) 6.872 2.684 ( -4.470 -4.617 1.525) 6.605 3.208 ( 7.648 0.486 0.984) 7.726 3.461 ( 3.598 -2.595 -0.600) 4.476 5.056 ( -2.937 -3.148 0.270) 4.314 5.393 ( -1.443 0.438 0.109) 1.512 5.589 ( 7.851 -0.277 -0.860) 7.903 7.642 ( -15.137 -0.823 -4.999) 15.962 8.019 ( 0.864 0.185 -0.177) 0.901 25.052 ( -0.438 -0.010 -0.038) 0.440 ======================= Grid point 162 (135/236) ======================= q-point: (-0.12 -0.45 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( -13.748 0.000 -6.780) 15.329 2.056 ( -4.163 0.000 -12.519) 13.193 2.627 ( -6.601 -0.000 10.228) 12.173 3.046 ( 11.054 0.000 -1.145) 11.113 3.048 ( -5.029 0.000 -4.441) 6.710 3.443 ( -2.937 0.000 -6.486) 7.120 5.001 ( 0.460 -0.000 2.253) 2.299 5.303 ( -4.197 -0.000 2.031) 4.662 5.964 ( 15.124 0.000 -9.118) 17.659 7.301 ( -0.338 -0.000 12.976) 12.981 7.979 ( -1.786 0.000 -1.029) 2.061 25.055 ( 0.294 -0.000 0.429) 0.520 ======================= Grid point 163 (136/236) ======================= q-point: (-0.37 -0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( -14.570 -1.707 -9.939) 17.720 1.722 ( -1.885 -10.995 -8.911) 14.277 2.127 ( 1.079 -3.360 5.031) 6.146 2.701 ( -4.811 0.818 3.709) 6.129 3.337 ( 0.473 5.626 -7.970) 9.767 3.413 ( 0.725 -1.277 -7.925) 8.059 5.022 ( -1.979 -3.208 3.649) 5.246 5.336 ( 1.206 -3.117 -0.942) 3.472 6.135 ( -8.069 -2.035 0.108) 8.323 7.530 ( 10.557 13.031 8.380) 18.748 7.864 ( -1.446 0.262 -1.201) 1.898 25.080 ( 0.249 -0.291 0.578) 0.693 ======================= Grid point 165 (137/236) ======================= q-point: ( 0.13 0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 5.553 0.337 3.973) 6.837 2.234 ( 7.954 2.424 3.191) 8.907 2.558 ( 1.191 -4.824 4.468) 6.682 2.924 ( 5.002 -1.069 -8.149) 9.621 3.134 ( -8.450 1.977 7.132) 11.233 3.448 ( 6.555 3.850 3.202) 8.249 5.213 ( 2.239 5.418 -0.213) 5.867 5.460 ( -0.612 3.487 -1.336) 3.784 5.588 ( -8.461 0.627 4.705) 9.701 7.440 ( -1.035 -2.875 -9.951) 10.410 7.993 ( 1.198 -0.194 0.233) 1.236 25.055 ( -0.308 0.010 -0.173) 0.353 ======================= Grid point 166 (138/236) ======================= q-point: ( 0.25 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( -4.723 1.974 -2.746) 5.809 2.151 ( -5.194 -0.116 -3.465) 6.245 2.387 ( -6.409 -0.940 -7.660) 10.031 2.919 ( -0.844 -5.632 -1.989) 6.032 3.093 ( 6.914 3.630 -0.875) 7.857 3.559 ( -8.608 7.340 1.065) 11.362 5.270 ( -0.591 1.918 -2.049) 2.868 5.497 ( 0.826 -1.415 -2.434) 2.934 5.551 ( 5.841 4.330 -1.891) 7.513 7.598 ( 1.206 -4.080 11.781) 12.526 7.990 ( -1.103 -0.032 0.188) 1.119 25.058 ( 0.340 -0.074 0.096) 0.361 ======================= Grid point 169 (139/236) ======================= q-point: (-0.50 0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 7.514 -5.720 -7.836) 12.271 1.975 ( 10.625 -7.119 -5.906) 14.088 2.347 ( -1.132 7.295 -2.838) 7.909 2.876 ( 3.997 1.784 3.004) 5.309 3.174 ( 0.923 -3.678 -4.231) 5.682 3.411 ( 3.752 -6.547 -0.399) 7.556 5.277 ( -1.323 -1.371 1.273) 2.292 5.432 ( 4.585 0.801 -0.364) 4.669 5.777 ( -13.676 -5.729 -8.362) 17.022 7.585 ( 2.422 9.525 14.346) 17.390 7.959 ( 1.942 -0.363 0.024) 1.976 25.066 ( -0.506 0.159 0.130) 0.546 ======================= Grid point 170 (140/236) ======================= q-point: (-0.37 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( 4.401 7.929 -0.000) 9.069 2.207 ( -2.278 0.880 0.000) 2.442 2.280 ( 16.935 1.257 -0.000) 16.981 2.727 ( -2.356 -1.313 0.000) 2.697 3.145 ( 0.855 4.878 -0.000) 4.952 3.595 ( 7.353 -8.544 -0.000) 11.272 5.110 ( -2.821 -2.456 0.000) 3.740 5.389 ( -1.269 -0.193 0.000) 1.284 5.594 ( 5.974 0.393 -0.000) 5.987 7.730 ( -12.861 -2.150 0.000) 13.040 8.016 ( 0.457 0.320 -0.000) 0.558 25.053 ( -0.376 -0.028 0.000) 0.377 ======================= Grid point 171 (141/236) ======================= q-point: ( 0.38 -0.37 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( -7.207 8.861 0.000) 11.422 1.976 ( -9.634 15.955 0.000) 18.638 2.178 ( 3.350 -7.978 0.000) 8.653 2.993 ( -1.498 -3.151 0.000) 3.488 3.082 ( -8.496 12.225 0.000) 14.888 3.498 ( 3.210 6.105 -0.000) 6.897 5.268 ( -5.064 -3.109 0.000) 5.943 5.465 ( 9.507 -2.945 -0.000) 9.953 5.958 ( 12.648 11.543 -0.000) 17.124 7.467 ( -11.317 -19.159 0.000) 22.252 7.938 ( -2.341 1.144 0.000) 2.605 25.071 ( 0.536 -0.505 -0.000) 0.736 ======================= Grid point 172 (142/236) ======================= q-point: ( 0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( -0.000 16.464 -0.000) 16.464 0.708 ( -0.000 15.989 -0.000) 15.989 1.512 ( -0.000 34.081 -0.000) 34.081 2.720 ( 0.000 -2.931 0.000) 2.931 2.977 ( 0.000 -5.687 0.000) 5.687 3.547 ( -0.000 3.870 -0.000) 3.870 5.188 ( 0.000 -0.959 0.000) 0.959 5.933 ( -0.000 6.679 -0.000) 6.679 6.125 ( 0.000 -1.073 0.000) 1.073 7.608 ( 0.000 -14.560 0.000) 14.560 7.765 ( -0.000 1.460 -0.000) 1.460 25.121 ( 0.000 -0.374 0.000) 0.374 ======================= Grid point 173 (143/236) ======================= q-point: (-0.12 0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 21.065 0.000 -0.000) 21.065 1.096 ( 19.921 0.000 -0.000) 19.921 1.917 ( 28.318 0.000 -0.000) 28.318 2.767 ( -2.495 -0.000 0.000) 2.495 3.005 ( -3.875 -0.000 0.000) 3.875 3.446 ( -0.131 -0.000 0.000) 0.131 5.253 ( -3.781 -0.000 0.000) 3.781 5.315 ( 3.301 0.000 -0.000) 3.301 5.582 ( -5.486 -0.000 0.000) 5.486 7.866 ( 3.529 0.000 -0.000) 3.529 8.538 ( -10.306 -0.000 0.000) 10.306 25.098 ( -0.857 -0.000 0.000) 0.857 ======================= Grid point 175 (144/236) ======================= q-point: (-0.25 -0.46 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( -9.447 2.085 -2.860) 10.088 2.202 ( -8.684 -0.317 1.224) 8.776 2.491 ( -0.032 -1.137 -1.149) 1.617 2.906 ( 2.024 9.281 -2.276) 9.768 3.263 ( 1.601 -7.313 -0.156) 7.487 3.566 ( 1.426 -0.765 -5.361) 5.600 5.013 ( -0.332 -4.271 1.424) 4.515 5.278 ( -4.787 -1.592 2.241) 5.520 6.126 ( 18.858 1.227 -6.464) 19.973 7.076 ( -9.291 0.758 6.334) 11.270 7.997 ( -1.353 0.224 -0.888) 1.634 25.048 ( 0.113 -0.108 0.301) 0.339 ======================= Grid point 176 (145/236) ======================= q-point: ( 0.50 -0.21 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -13.527 4.264 -5.950) 15.381 1.752 ( -2.429 7.494 5.850) 9.812 2.240 ( 6.172 -13.148 3.218) 14.877 2.664 ( -6.822 -4.152 2.385) 8.335 3.226 ( 0.420 12.905 -0.603) 12.926 3.600 ( 1.372 3.034 -9.788) 10.339 5.048 ( -2.516 -3.848 1.512) 4.840 5.531 ( 6.490 -3.952 -10.473) 12.939 6.216 ( -14.453 -2.990 -2.877) 15.037 7.134 ( 10.588 5.252 9.961) 15.457 7.872 ( -1.340 0.934 -0.677) 1.769 25.081 ( 0.287 -0.575 0.265) 0.695 ======================= Grid point 178 (146/236) ======================= q-point: (-0.63 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 674 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 1.178 -0.201 -2.634) 2.892 2.184 ( 2.465 -4.558 -0.437) 5.200 2.303 ( 10.098 0.658 -1.833) 10.284 2.760 ( 2.260 3.219 0.103) 3.934 3.285 ( -1.171 -2.202 -0.186) 2.501 3.514 ( 5.381 -1.983 1.116) 5.843 5.277 ( 1.451 0.488 -0.036) 1.531 5.425 ( 4.609 0.307 -0.368) 4.634 6.052 ( -20.657 -2.732 -5.344) 21.511 7.168 ( 10.497 4.477 6.838) 13.303 7.964 ( 1.561 -0.186 0.096) 1.575 25.062 ( -0.447 0.081 -0.002) 0.454 ======================= Grid point 180 (147/236) ======================= q-point: (-0.13 -0.30 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -12.014 0.000 -10.818) 16.167 1.413 ( -16.025 0.000 -13.244) 20.790 2.113 ( -9.796 0.000 -14.578) 17.564 2.943 ( -4.905 -0.000 2.346) 5.437 3.231 ( -0.814 0.000 -0.770) 1.120 3.267 ( 3.744 0.000 -5.253) 6.451 5.059 ( -1.704 -0.000 4.463) 4.777 5.260 ( 0.207 -0.000 2.856) 2.864 6.142 ( 1.844 0.000 -4.229) 4.613 7.860 ( -2.349 0.000 -1.756) 2.933 7.883 ( 10.483 -0.000 13.726) 17.271 25.085 ( 0.486 -0.000 0.801) 0.937 ======================= Grid point 187 (148/236) ======================= q-point: (-0.14 0.28 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 20.151 0.000 0.082) 20.152 1.930 ( 20.122 -0.000 1.685) 20.192 2.618 ( -7.921 -0.000 5.379) 9.575 2.771 ( -8.539 -0.000 1.033) 8.601 2.910 ( 17.808 -0.000 5.422) 18.615 3.431 ( 1.073 0.000 -2.908) 3.100 5.084 ( -3.581 0.000 -1.031) 3.726 5.409 ( 0.795 0.000 -0.085) 0.800 5.491 ( 0.838 -0.000 0.893) 1.224 7.937 ( -14.416 0.000 -7.459) 16.232 7.989 ( 2.183 0.000 0.044) 2.184 25.064 ( -0.679 0.000 -0.136) 0.693 ======================= Grid point 188 (149/236) ======================= q-point: (-0.39 -0.47 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 674 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( -5.651 4.700 3.199) 8.016 2.109 ( -7.844 0.414 4.148) 8.883 2.703 ( 1.090 -4.094 -9.640) 10.530 2.720 ( 0.093 12.272 -1.238) 12.335 3.292 ( 3.958 -0.904 5.626) 6.938 3.690 ( 0.461 -1.188 -3.339) 3.574 5.106 ( 1.612 -5.894 0.327) 6.119 5.277 ( -4.712 -2.249 1.871) 5.547 6.099 ( 19.732 7.099 0.132) 20.970 7.102 ( -16.125 -7.356 -1.899) 17.825 8.003 ( -1.106 0.589 -0.467) 1.338 25.048 ( 0.084 -0.275 0.128) 0.315 ======================= Grid point 190 (150/236) ======================= q-point: ( 0.36 -0.22 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( -2.803 10.790 5.734) 12.536 1.440 ( -12.162 11.015 0.814) 16.429 2.413 ( 7.766 -8.503 1.348) 11.594 2.763 ( -8.739 -6.651 1.028) 11.030 2.832 ( -1.951 20.860 2.996) 21.164 3.663 ( 3.404 5.788 -5.758) 8.846 5.109 ( -2.495 -3.815 0.641) 4.603 5.815 ( 12.642 -0.686 -10.408) 16.390 6.293 ( -5.996 8.291 -5.673) 11.700 7.029 ( -3.149 -17.005 9.153) 19.567 7.853 ( -1.482 1.495 -0.073) 2.106 25.092 ( 0.375 -0.658 -0.013) 0.757 ======================= Grid point 192 (151/236) ======================= q-point: ( 0.24 0.19 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 2.900 4.647 3.689) 6.604 2.105 ( 10.229 3.663 6.670) 12.749 2.394 ( 2.129 -7.296 1.593) 7.765 2.799 ( 4.749 -0.463 -4.903) 6.841 3.266 ( -1.762 -0.364 4.613) 4.951 3.432 ( 4.855 5.416 2.258) 7.616 5.255 ( 1.093 2.313 -0.970) 2.736 5.433 ( 4.487 -0.129 -0.314) 4.499 5.953 ( -17.689 5.910 8.125) 20.343 7.294 ( 5.843 -7.014 -13.002) 15.887 7.961 ( 1.702 0.045 0.271) 1.724 25.063 ( -0.467 -0.019 -0.160) 0.494 ======================= Grid point 194 (152/236) ======================= q-point: (-0.26 -0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( -8.067 -10.162 -8.386) 15.449 1.691 ( -15.804 -1.301 -12.230) 20.026 2.211 ( -6.953 2.050 2.672) 7.725 2.835 ( -4.417 2.822 3.774) 6.459 3.369 ( 3.063 -0.323 -6.965) 7.616 3.383 ( 0.029 -0.065 -9.593) 9.593 5.008 ( -2.553 -2.685 3.416) 5.040 5.234 ( 0.188 -3.676 3.272) 4.925 6.225 ( -4.628 -2.178 -2.640) 5.756 7.526 ( 14.520 9.541 11.062) 20.597 7.899 ( -1.897 -0.107 -1.482) 2.410 25.070 ( 0.357 -0.107 0.722) 0.812 ======================= Grid point 195 (153/236) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( -0.000 0.000 -14.300) 14.300 0.625 ( -0.000 0.000 -14.805) 14.805 1.458 ( -0.000 0.000 -32.242) 32.242 2.772 ( 0.000 -0.000 0.959) 0.959 3.211 ( -0.000 0.000 -5.509) 5.509 3.316 ( 0.000 -0.000 5.997) 5.997 5.102 ( 0.000 -0.000 4.135) 4.135 5.339 ( 0.000 -0.000 2.258) 2.258 6.112 ( 0.000 -0.000 1.633) 1.633 7.769 ( -0.000 0.000 -1.694) 1.694 8.310 ( 0.000 -0.000 4.949) 4.949 25.113 ( 0.000 -0.000 0.736) 0.736 ======================= Grid point 197 (154/236) ======================= q-point: ( 0.36 -0.64 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( 0.000 -0.000 -1.288) 1.288 2.216 ( 0.000 -0.000 1.385) 1.385 2.499 ( 0.000 -0.000 -11.978) 11.978 2.852 ( 0.000 -0.000 -4.733) 4.733 3.035 ( 0.000 -0.000 0.978) 0.978 3.745 ( 0.000 -0.000 3.338) 3.338 5.312 ( 0.000 -0.000 -7.160) 7.160 5.424 ( -0.000 -0.000 -0.535) 0.535 5.569 ( 0.000 -0.000 0.473) 0.473 7.545 ( 0.000 -0.000 10.087) 10.087 7.998 ( 0.000 -0.000 0.140) 0.140 25.053 ( 0.000 -0.000 0.037) 0.037 ======================= Grid point 200 (155/236) ======================= q-point: ( 0.23 -0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -2.383 14.399 -0.000) 14.594 1.164 ( -12.122 14.334 0.000) 18.772 2.248 ( -6.272 28.527 -0.000) 29.209 2.570 ( 5.648 -6.909 -0.000) 8.924 2.900 ( -5.823 -6.201 0.000) 8.506 3.600 ( 4.313 5.505 -0.000) 6.993 5.172 ( -2.248 -2.598 0.000) 3.436 5.949 ( 12.328 -0.036 -0.000) 12.329 6.081 ( 5.218 11.963 -0.000) 13.051 7.397 ( -13.584 -21.741 0.000) 25.636 7.822 ( -2.057 1.046 0.000) 2.308 25.106 ( 0.493 -0.544 -0.000) 0.735 ======================= Grid point 202 (156/236) ======================= q-point: (-0.27 0.27 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( 20.968 0.685 -0.000) 20.979 1.911 ( 20.153 -0.231 -0.000) 20.154 2.472 ( -7.768 6.903 0.000) 10.393 2.802 ( -7.531 -2.547 0.000) 7.950 2.941 ( 16.435 -7.587 -0.000) 18.102 3.432 ( 1.431 2.182 -0.000) 2.610 5.128 ( -4.250 -2.745 0.000) 5.059 5.410 ( -0.604 -0.198 0.000) 0.635 5.491 ( 2.946 -0.692 -0.000) 3.026 7.976 ( -3.494 1.288 0.000) 3.724 8.015 ( -8.665 -0.057 0.000) 8.665 25.064 ( -0.672 0.075 0.000) 0.676 ======================= Grid point 203 (157/236) ======================= q-point: ( 0.48 -0.48 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( -6.259 4.803 0.000) 7.889 2.072 ( -3.437 -1.284 0.000) 3.669 2.441 ( -3.145 14.889 -0.000) 15.218 2.917 ( 2.676 -3.049 -0.000) 4.057 3.176 ( 7.064 1.890 -0.000) 7.312 3.697 ( -5.510 3.880 0.000) 6.739 5.224 ( 5.515 -4.948 -0.000) 7.410 5.305 ( -4.669 -2.565 0.000) 5.327 5.909 ( 14.244 9.012 -0.000) 16.855 7.364 ( -13.264 -13.222 0.000) 18.728 7.993 ( -1.182 0.740 0.000) 1.395 25.054 ( 0.211 -0.383 -0.000) 0.437 ======================= Grid point 204 (158/236) ======================= q-point: (-0.40 -0.32 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 674 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( -5.167 -3.006 -3.699) 7.029 1.896 ( -5.288 -1.768 -0.048) 5.576 2.073 ( -13.337 -0.044 1.416) 13.412 2.725 ( -4.196 0.161 2.392) 4.832 3.402 ( 1.689 5.014 -2.761) 5.968 3.619 ( 1.994 2.076 -10.886) 11.260 5.035 ( -3.996 -3.911 1.189) 5.716 5.306 ( 3.181 -7.090 -0.008) 7.771 6.378 ( -12.554 -7.723 -3.028) 15.047 7.070 ( 16.934 13.951 8.615) 23.572 7.921 ( -1.845 0.555 -1.062) 2.200 25.064 ( 0.334 -0.432 0.444) 0.704 ======================= Grid point 207 (159/236) ======================= q-point: (-0.15 -0.57 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( -10.013 0.000 -4.674) 11.050 2.308 ( 1.041 0.000 -9.145) 9.204 2.456 ( -1.585 -0.000 11.566) 11.674 2.783 ( 13.701 -0.000 2.170) 13.872 3.238 ( -2.545 0.000 -4.771) 5.407 3.520 ( 2.299 -0.000 0.803) 2.435 4.978 ( -1.108 -0.000 0.555) 1.239 5.354 ( -3.796 -0.000 1.058) 3.941 5.781 ( 15.954 0.000 -4.626) 16.611 7.288 ( -11.492 -0.000 0.478) 11.502 8.019 ( -0.471 0.000 -0.591) 0.756 25.047 ( -0.101 -0.000 0.136) 0.169 ======================= Grid point 209 (160/236) ======================= q-point: (-0.28 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -0.000 -4.093 -13.063) 13.689 1.137 ( 0.000 -17.799 -12.178) 21.566 2.004 ( -0.000 -1.417 -16.768) 16.828 2.727 ( -0.000 1.079 2.384) 2.617 3.230 ( -0.000 0.756 -1.916) 2.060 3.324 ( -0.000 0.411 -4.995) 5.011 5.041 ( 0.000 -2.554 5.234) 5.824 5.324 ( 0.000 -3.104 3.776) 4.888 6.075 ( 0.000 0.099 1.700) 1.703 7.810 ( -0.000 -0.212 -1.971) 1.983 8.056 ( -0.000 11.344 6.247) 12.950 25.095 ( 0.000 0.061 0.816) 0.819 ======================= Grid point 211 (161/236) ======================= q-point: ( 0.22 -0.65 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( -0.204 -2.032 -0.284) 2.062 2.231 ( -1.510 -3.054 0.013) 3.407 2.691 ( -4.042 3.264 -6.159) 8.057 2.898 ( 14.116 1.087 -3.197) 14.514 3.037 ( -9.981 -4.071 3.396) 11.301 3.637 ( -1.370 4.446 1.473) 4.879 5.399 ( -2.787 4.869 -4.415) 7.139 5.413 ( 4.468 1.741 -0.309) 4.805 5.553 ( -2.068 -0.463 1.387) 2.533 7.381 ( 1.971 -0.513 4.722) 5.142 8.000 ( -0.087 -0.285 0.071) 0.307 25.052 ( 0.046 0.035 0.017) 0.060 ======================= Grid point 216 (162/236) ======================= q-point: (-0.28 0.43 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( -8.967 5.859 3.625) 11.308 2.278 ( -4.988 2.228 3.476) 6.475 2.515 ( 8.760 -0.855 -8.842) 12.476 2.770 ( 10.536 -1.380 2.618) 10.944 3.273 ( -0.758 2.655 0.159) 2.766 3.548 ( 5.045 -4.737 -0.490) 6.937 5.010 ( -1.625 -3.391 0.602) 3.808 5.340 ( -3.992 -0.411 0.694) 4.073 5.829 ( 16.475 2.102 -1.810) 16.707 7.328 ( -16.463 -2.308 -2.104) 16.757 8.026 ( -0.196 0.309 -0.356) 0.510 25.046 ( -0.222 -0.073 0.060) 0.241 ======================= Grid point 217 (163/236) ======================= q-point: ( 0.47 -0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( -3.169 7.087 6.844) 10.349 1.956 ( -14.802 6.688 -3.706) 16.660 2.104 ( 0.673 -6.148 2.385) 6.629 2.776 ( -6.315 -5.856 -0.436) 8.623 3.251 ( -1.794 12.852 -0.620) 12.991 3.694 ( 4.925 5.553 -4.783) 8.830 5.099 ( -4.751 -3.908 0.690) 6.190 5.512 ( 9.305 -6.808 -4.054) 12.221 6.554 ( 1.728 11.350 0.630) 11.498 6.768 ( -3.245 -13.359 1.629) 13.843 7.917 ( -1.974 1.184 -0.421) 2.340 25.070 ( 0.428 -0.651 0.148) 0.793 ======================= Grid point 221 (164/236) ======================= q-point: (-0.16 -0.41 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( -12.992 0.000 -8.341) 15.439 1.934 ( -8.679 0.000 -12.704) 15.386 2.430 ( -12.090 -0.000 4.875) 13.035 2.962 ( -3.828 -0.000 0.447) 3.854 3.238 ( 8.207 0.000 -3.060) 8.759 3.395 ( -1.858 0.000 -9.431) 9.612 5.004 ( -0.411 -0.000 3.002) 3.030 5.226 ( -3.186 -0.000 3.087) 4.437 6.194 ( 6.367 0.000 -8.248) 10.419 7.375 ( 8.799 -0.000 15.156) 17.525 7.939 ( -2.199 0.000 -1.462) 2.640 25.062 ( 0.376 -0.000 0.637) 0.740 ======================= Grid point 222 (165/236) ======================= q-point: (-0.41 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -0.000 -1.878 -10.563) 10.728 1.704 ( 0.000 -11.157 -9.283) 14.514 2.150 ( 0.000 -6.061 5.739) 8.347 2.640 ( 0.000 0.906 3.765) 3.873 3.344 ( -0.000 5.842 -9.281) 10.967 3.421 ( -0.000 -1.056 -7.390) 7.466 5.002 ( 0.000 -3.171 3.987) 5.094 5.349 ( 0.000 -3.372 -1.801) 3.823 6.048 ( 0.000 -0.286 1.104) 1.141 7.642 ( -0.000 12.993 8.170) 15.348 7.847 ( -0.000 0.230 -1.551) 1.568 25.083 ( 0.000 -0.315 0.597) 0.675 ======================= Grid point 228 (166/236) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 23.075 0.000 -0.000) 23.075 1.499 ( 20.778 0.000 -0.000) 20.778 2.433 ( 23.690 0.000 -0.000) 23.690 2.690 ( -5.326 -0.000 0.000) 5.326 2.905 ( -6.217 -0.000 0.000) 6.217 3.450 ( 0.465 0.000 -0.000) 0.465 5.175 ( -4.105 -0.000 0.000) 4.105 5.376 ( 2.588 0.000 -0.000) 2.588 5.495 ( -2.975 -0.000 0.000) 2.975 7.934 ( 3.207 0.000 -0.000) 3.207 8.304 ( -13.278 -0.000 0.000) 13.278 25.081 ( -0.855 -0.000 0.000) 0.855 ======================= Grid point 229 (167/236) ======================= q-point: (-0.42 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( -7.297 6.803 0.000) 9.977 2.185 ( -4.105 1.643 0.000) 4.421 2.588 ( 13.249 6.348 -0.000) 14.691 2.768 ( 4.749 -3.395 -0.000) 5.838 3.152 ( 0.484 5.593 -0.000) 5.614 3.696 ( 2.794 -6.505 0.000) 7.080 5.078 ( -0.246 -3.730 0.000) 3.738 5.347 ( -3.329 -0.974 0.000) 3.469 5.775 ( 12.803 4.045 -0.000) 13.427 7.448 ( -15.495 -6.167 0.000) 16.677 8.020 ( -0.158 0.579 -0.000) 0.600 25.048 ( -0.168 -0.160 0.000) 0.232 ======================= Grid point 230 (168/236) ======================= q-point: ( 0.33 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -4.240 10.561 -0.000) 11.380 1.735 ( -14.501 14.121 0.000) 20.240 2.266 ( 5.554 -9.525 -0.000) 11.026 2.904 ( -7.625 19.757 -0.000) 21.177 2.910 ( -6.499 -5.413 0.000) 8.459 3.611 ( 6.617 6.050 -0.000) 8.966 5.172 ( -4.427 -3.577 0.000) 5.691 5.676 ( 11.783 -3.175 -0.000) 12.203 6.204 ( 11.447 14.841 -0.000) 18.743 7.206 ( -14.883 -22.698 0.000) 27.142 7.892 ( -2.242 1.453 0.000) 2.671 25.082 ( 0.572 -0.632 -0.000) 0.853 ======================= Grid point 234 (169/236) ======================= q-point: (-0.29 -0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( -9.174 -3.025 -4.325) 10.584 2.052 ( -6.543 1.551 2.528) 7.184 2.367 ( -12.263 -0.884 -3.734) 12.850 2.871 ( -4.568 5.979 0.794) 7.566 3.343 ( 5.637 -3.675 -1.119) 6.822 3.603 ( 2.343 0.404 -10.041) 10.319 5.005 ( -0.989 -4.075 1.071) 4.328 5.190 ( -3.408 -2.917 3.422) 5.642 6.380 ( 2.566 -2.505 -7.805) 8.590 7.029 ( 7.993 6.555 11.604) 15.541 7.965 ( -1.828 0.197 -1.171) 2.180 25.052 ( 0.226 -0.170 0.463) 0.542 ======================= Grid point 235 (170/236) ======================= q-point: ( 0.46 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( -0.000 4.236 -6.503) 7.761 1.732 ( -0.000 7.448 5.902) 9.503 2.331 ( 0.000 -17.360 3.374) 17.684 2.564 ( 0.000 -1.425 3.498) 3.778 3.233 ( -0.000 13.289 -0.171) 13.290 3.615 ( -0.000 3.233 -10.999) 11.464 5.023 ( 0.000 -3.886 1.668) 4.229 5.619 ( -0.000 -5.881 -15.500) 16.578 6.046 ( 0.000 -0.864 0.313) 0.919 7.241 ( -0.000 5.796 10.889) 12.335 7.858 ( -0.000 1.004 -0.755) 1.257 25.084 ( 0.000 -0.610 0.267) 0.666 ======================= Grid point 237 (171/236) ======================= q-point: (-0.67 0.24 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( -1.078 0.207 -1.036) 1.509 2.198 ( -0.158 -1.969 0.371) 2.010 2.573 ( 14.858 -2.047 -5.899) 16.117 2.797 ( 1.980 4.841 -0.103) 5.231 3.181 ( -9.114 -2.507 0.536) 9.468 3.632 ( 5.308 -1.331 1.426) 5.655 5.327 ( 3.903 0.171 -1.073) 4.051 5.498 ( 2.366 0.859 -1.014) 2.714 5.694 ( -14.784 -1.560 -2.467) 15.069 7.324 ( 5.242 2.026 5.534) 7.887 7.988 ( 0.841 -0.089 0.084) 0.850 25.055 ( -0.244 0.044 0.011) 0.248 ======================= Grid point 239 (172/236) ======================= q-point: (-0.17 -0.26 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -7.135 0.000 -12.474) 14.371 1.057 ( -17.445 0.000 -13.086) 21.808 2.010 ( -1.775 0.000 -18.417) 18.502 2.817 ( -6.693 -0.000 2.587) 7.176 3.229 ( 0.279 0.000 -0.019) 0.279 3.319 ( 1.565 0.000 -6.125) 6.322 5.024 ( -1.480 -0.000 4.777) 5.001 5.273 ( 0.760 -0.000 3.282) 3.368 6.117 ( -3.098 -0.000 0.615) 3.159 7.822 ( -1.388 0.000 -2.042) 2.469 8.090 ( 9.007 -0.000 8.775) 12.575 25.093 ( 0.280 -0.000 0.903) 0.946 ======================= Grid point 244 (173/236) ======================= q-point: ( 0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -0.000 10.787 -1.740) 10.926 1.380 ( -0.000 10.931 7.947) 13.514 2.573 ( 0.000 -3.877 1.377) 4.115 2.591 ( 0.000 -11.113 1.319) 11.191 2.815 ( -0.000 21.041 4.070) 21.432 3.699 ( -0.000 5.895 -6.729) 8.946 5.083 ( 0.000 -3.956 0.680) 4.014 6.068 ( 0.000 -1.297 -0.149) 1.306 6.092 ( -0.000 4.188 -23.286) 23.660 7.011 ( 0.000 -12.047 15.817) 19.882 7.838 ( -0.000 1.651 -0.091) 1.653 25.096 ( 0.000 -0.702 -0.029) 0.702 ======================= Grid point 246 (174/236) ======================= q-point: (-0.18 0.32 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( 14.244 0.000 0.111) 14.244 2.309 ( 16.587 0.000 -1.224) 16.632 2.456 ( -7.116 -0.000 2.370) 7.501 2.599 ( -7.379 -0.000 1.957) 7.634 3.202 ( 11.342 -0.000 2.958) 11.722 3.447 ( 0.563 0.000 -1.347) 1.460 5.019 ( -2.920 0.000 -0.396) 2.946 5.399 ( -1.834 -0.000 0.240) 1.850 5.585 ( 9.004 0.000 -1.148) 9.077 7.634 ( -16.151 0.000 -4.683) 16.816 8.021 ( 0.998 0.000 -0.177) 1.014 25.052 ( -0.474 0.000 -0.040) 0.475 ======================= Grid point 247 (175/236) ======================= q-point: (-0.43 -0.43 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( -3.848 3.169 5.093) 7.127 1.969 ( -5.980 -2.377 1.641) 6.641 2.502 ( -14.755 6.295 -6.362) 17.257 2.770 ( -1.700 -0.913 -0.874) 2.118 3.372 ( 4.132 1.047 1.158) 4.417 3.721 ( 3.086 3.550 -4.632) 6.602 5.115 ( -3.129 -4.666 -1.160) 5.737 5.221 ( 1.647 -6.700 2.570) 7.363 6.508 ( 19.489 7.331 0.070) 20.822 6.782 ( -14.829 -5.407 0.795) 15.804 7.974 ( -1.724 0.673 -0.586) 1.941 25.051 ( 0.234 -0.417 0.202) 0.519 ======================= Grid point 249 (176/236) ======================= q-point: (-0.31 -0.26 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -13.333 -2.550 -12.438) 18.412 1.405 ( -6.309 -13.970 -9.527) 18.048 2.142 ( -0.932 2.061 2.584) 3.434 2.724 ( -5.723 1.088 4.799) 7.547 3.386 ( 0.553 -0.178 -13.832) 13.845 3.424 ( 1.765 1.635 -5.563) 6.060 4.961 ( -1.881 -2.433 4.081) 5.110 5.247 ( 0.804 -4.245 3.152) 5.348 6.106 ( -5.757 -0.809 0.823) 5.871 7.789 ( 10.172 9.904 7.624) 16.114 7.870 ( -0.742 0.411 -0.770) 1.146 25.076 ( 0.213 -0.134 0.816) 0.854 ======================= Grid point 251 (177/236) ======================= q-point: ( 0.19 0.24 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 1.743 0.986 1.342) 2.411 2.217 ( 1.072 -2.741 3.091) 4.268 2.529 ( 10.832 1.422 5.647) 12.298 2.884 ( 4.534 -3.009 -5.829) 7.975 3.150 ( -9.599 0.485 4.643) 10.674 3.556 ( 6.235 5.326 1.147) 8.280 5.298 ( 3.541 2.749 0.560) 4.518 5.508 ( 2.887 0.368 -0.864) 3.036 5.632 ( -13.955 3.617 4.774) 15.186 7.377 ( 2.282 -2.926 -8.610) 9.376 7.989 ( 0.998 -0.149 0.084) 1.012 25.056 ( -0.280 -0.000 -0.098) 0.297 ======================= Grid point 257 (178/236) ======================= q-point: ( 0.44 -0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( -5.306 6.112 0.000) 8.094 2.036 ( -0.154 -5.383 0.000) 5.386 2.298 ( -11.310 14.550 0.000) 18.429 2.905 ( -3.838 -5.276 0.000) 6.525 3.275 ( 1.443 6.328 -0.000) 6.491 3.643 ( 1.760 7.072 -0.000) 7.288 5.200 ( -5.685 -3.319 0.000) 6.583 5.363 ( 8.479 -6.864 -0.000) 10.910 6.225 ( 16.826 13.451 -0.000) 21.542 7.079 ( -15.497 -17.108 0.000) 23.083 7.961 ( -1.914 1.036 0.000) 2.177 25.060 ( 0.377 -0.549 -0.000) 0.666 ======================= Grid point 258 (179/236) ======================= q-point: ( 0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -0.000 14.819 -0.000) 14.819 1.026 ( -0.000 14.313 -0.000) 14.313 2.189 ( -0.000 30.358 -0.000) 30.358 2.647 ( 0.000 -3.957 0.000) 3.957 2.818 ( 0.000 -9.499 0.000) 9.499 3.646 ( -0.000 5.459 -0.000) 5.459 5.149 ( 0.000 -2.734 0.000) 2.734 6.099 ( 0.000 -1.351 0.000) 1.351 6.134 ( -0.000 12.586 -0.000) 12.586 7.232 ( 0.000 -21.273 0.000) 21.273 7.800 ( -0.000 1.794 -0.000) 1.794 25.111 ( 0.000 -0.600 0.000) 0.600 ======================= Grid point 260 (180/236) ======================= q-point: (-0.31 0.31 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( 10.469 0.759 -0.000) 10.496 2.309 ( 19.782 1.263 -0.000) 19.822 2.314 ( -6.978 8.626 0.000) 11.096 2.666 ( -4.919 -4.506 0.000) 6.671 3.194 ( 8.768 -1.074 -0.000) 8.834 3.470 ( 2.692 -2.081 -0.000) 3.403 5.053 ( -3.216 -2.549 0.000) 4.104 5.392 ( -1.652 0.346 0.000) 1.688 5.598 ( 8.520 -0.023 -0.000) 8.520 7.695 ( -16.488 -1.116 0.000) 16.525 8.021 ( 0.934 0.181 -0.000) 0.952 25.053 ( -0.487 -0.008 0.000) 0.487 ======================= Grid point 261 (181/236) ======================= q-point: (-0.19 -0.52 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( -12.378 0.000 -5.581) 13.578 2.203 ( -7.171 -0.000 2.187) 7.497 2.484 ( -0.840 0.000 -0.805) 1.163 3.057 ( 13.126 0.000 -0.030) 13.126 3.123 ( -8.300 0.000 -2.714) 8.733 3.559 ( 1.990 0.000 -4.940) 5.326 4.965 ( -0.301 -0.000 1.318) 1.352 5.262 ( -5.312 -0.000 2.016) 5.682 6.139 ( 18.055 0.000 -7.796) 19.666 7.088 ( -7.390 -0.000 7.993) 10.886 8.000 ( -1.380 0.000 -0.938) 1.669 25.047 ( 0.083 -0.000 0.325) 0.336 ======================= Grid point 262 (182/236) ======================= q-point: (-0.44 -0.27 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -13.524 1.599 -9.981) 16.884 1.828 ( -1.928 -5.943 -0.589) 6.276 1.968 ( 0.303 -6.176 8.174) 10.249 2.614 ( -5.823 -0.918 4.769) 7.582 3.436 ( 1.460 7.051 -3.528) 8.019 3.660 ( 1.784 2.693 -13.552) 13.932 4.967 ( -2.539 -3.778 1.952) 4.953 5.377 ( 3.479 -9.719 -2.942) 10.734 6.138 ( -10.083 -3.302 -0.403) 10.617 7.357 ( 10.764 13.701 8.385) 19.337 7.889 ( -1.220 0.683 -1.184) 1.832 25.069 ( 0.211 -0.525 0.496) 0.753 ======================= Grid point 274 (183/236) ======================= q-point: (-0.32 -0.53 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( -8.020 4.595 3.533) 9.895 2.113 ( -9.496 -0.181 2.276) 9.766 2.623 ( 0.726 -3.093 -7.653) 8.286 2.942 ( 3.012 8.459 -1.146) 9.052 3.234 ( 0.246 -4.382 2.495) 5.049 3.654 ( 5.687 -1.491 -3.185) 6.687 4.993 ( -0.018 -4.234 0.521) 4.266 5.240 ( -5.896 -1.217 1.445) 6.191 6.218 ( 21.723 3.976 -2.713) 22.250 7.001 ( -15.996 -2.539 1.591) 16.275 8.012 ( -1.102 0.296 -0.539) 1.262 25.044 ( -0.029 -0.141 0.162) 0.217 ======================= Grid point 275 (184/236) ======================= q-point: ( 0.43 -0.28 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -2.310 7.475 5.630) 9.639 1.641 ( -13.214 8.027 -2.305) 15.632 2.189 ( 6.073 -12.614 2.057) 14.150 2.618 ( -8.785 -6.131 1.978) 10.894 3.232 ( -0.281 16.171 -0.302) 16.177 3.784 ( 3.608 5.698 -7.353) 9.978 5.023 ( -2.766 -4.231 0.974) 5.148 5.722 ( 11.947 -8.964 -7.277) 16.614 6.312 ( -16.229 -8.144 -6.631) 19.330 6.918 ( 8.371 8.897 10.807) 16.310 7.884 ( -1.283 1.373 -0.426) 1.926 25.077 ( 0.282 -0.772 0.156) 0.837 ======================= Grid point 279 (185/236) ======================= q-point: (-0.20 -0.37 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( -10.563 0.000 -9.553) 14.242 1.680 ( -16.905 0.000 -13.200) 21.448 2.234 ( -6.444 -0.000 2.794) 7.023 2.868 ( -6.029 -0.000 4.245) 7.373 3.368 ( 5.000 0.000 -4.593) 6.789 3.375 ( -0.124 0.000 -12.717) 12.718 4.976 ( -2.244 -0.000 3.574) 4.221 5.191 ( -0.347 -0.000 3.883) 3.898 6.204 ( -4.061 0.000 -2.244) 4.640 7.632 ( 15.450 -0.000 11.301) 19.141 7.897 ( -1.995 0.000 -1.833) 2.710 25.069 ( 0.342 -0.000 0.808) 0.877 ======================= Grid point 286 (186/236) ======================= q-point: (-0.21 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 21.549 0.000 -0.000) 21.549 1.913 ( 21.006 0.000 -0.000) 21.006 2.563 ( -7.171 -0.000 0.000) 7.171 2.760 ( -8.380 -0.000 0.000) 8.380 2.849 ( 18.387 0.000 -0.000) 18.387 3.462 ( 0.648 0.000 -0.000) 0.648 5.095 ( -3.919 -0.000 0.000) 3.919 5.410 ( 0.663 0.000 -0.000) 0.663 5.482 ( 2.158 0.000 -0.000) 2.158 7.989 ( 2.303 0.000 -0.000) 2.303 8.016 ( -15.775 -0.000 0.000) 15.775 25.065 ( -0.726 -0.000 0.000) 0.726 ======================= Grid point 287 (187/236) ======================= q-point: ( 0.54 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( -6.695 4.715 0.000) 8.188 2.070 ( -6.394 0.854 0.000) 6.451 2.733 ( -0.496 12.580 -0.000) 12.589 2.830 ( 0.447 -5.197 0.000) 5.217 3.208 ( 6.140 0.848 -0.000) 6.198 3.724 ( 0.939 -0.951 -0.000) 1.336 5.103 ( 2.782 -6.134 -0.000) 6.735 5.257 ( -5.613 -1.964 0.000) 5.946 6.096 ( 19.102 8.431 -0.000) 20.879 7.125 ( -16.978 -9.102 0.000) 19.264 8.008 ( -1.027 0.630 0.000) 1.205 25.047 ( 0.042 -0.297 0.000) 0.300 ======================= Grid point 288 (188/236) ======================= q-point: ( 0.29 -0.29 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -1.793 11.201 -0.000) 11.344 1.446 ( -12.888 12.446 0.000) 17.917 2.398 ( 7.728 -9.608 -0.000) 12.331 2.752 ( -9.046 -7.593 0.000) 11.810 2.801 ( -3.024 23.916 -0.000) 24.106 3.726 ( 4.439 6.418 -0.000) 7.804 5.102 ( -2.535 -3.965 0.000) 4.706 5.919 ( 11.980 -2.952 -0.000) 12.338 6.388 ( 6.685 17.025 -0.000) 18.290 6.904 ( -14.481 -24.670 0.000) 28.606 7.854 ( -1.481 1.684 0.000) 2.243 25.092 ( 0.390 -0.752 -0.000) 0.847 ======================= Grid point 292 (189/236) ======================= q-point: (-0.34 -0.38 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( -7.030 -7.916 -5.326) 11.851 1.909 ( -10.806 1.011 -5.894) 12.351 2.088 ( -11.615 0.775 4.145) 12.357 2.750 ( -7.236 1.598 4.945) 8.908 3.452 ( 4.832 0.267 -3.210) 5.808 3.657 ( 2.936 1.369 -13.895) 14.268 4.959 ( -3.364 -3.103 1.408) 4.789 5.164 ( 0.517 -5.327 3.533) 6.413 6.270 ( -9.637 -2.877 -1.917) 10.238 7.326 ( 17.547 9.320 8.646) 21.669 7.929 ( -1.741 0.230 -1.383) 2.235 25.057 ( 0.237 -0.239 0.593) 0.682 ======================= Grid point 293 (190/236) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 212 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -0.000 0.000 -14.693) 14.693 0.909 ( -0.000 0.000 -13.225) 13.225 2.000 ( -0.000 0.000 -19.356) 19.356 2.738 ( 0.000 -0.000 2.537) 2.537 3.233 ( 0.000 -0.000 0.061) 0.061 3.333 ( -0.000 0.000 -6.422) 6.422 5.009 ( 0.000 -0.000 4.898) 4.898 5.281 ( 0.000 -0.000 3.403) 3.403 6.077 ( 0.000 -0.000 1.842) 1.842 7.808 ( -0.000 0.000 -2.146) 2.146 8.187 ( 0.000 -0.000 7.225) 7.225 25.096 ( 0.000 -0.000 0.939) 0.939 ======================= Grid point 295 (191/236) ======================= q-point: ( 0.29 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 0.000 -0.000 -0.616) 0.616 2.195 ( 0.000 -0.000 0.616) 0.616 2.737 ( 0.000 0.000 -10.339) 10.339 2.930 ( 0.000 -0.000 -2.327) 2.327 2.962 ( 0.000 -0.000 5.819) 5.819 3.689 ( 0.000 -0.000 1.758) 1.758 5.433 ( 0.000 -0.000 -0.237) 0.237 5.453 ( -0.000 -0.000 -5.782) 5.782 5.547 ( 0.000 -0.000 1.861) 1.861 7.375 ( 0.000 -0.000 5.203) 5.203 7.996 ( 0.000 -0.000 0.062) 0.062 25.053 ( 0.000 -0.000 0.016) 0.016 ======================= Grid point 302 (192/236) ======================= q-point: (-0.47 -0.39 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 674 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( -2.344 3.568 6.901) 8.115 1.882 ( -2.630 -7.422 -0.613) 7.898 2.156 ( -18.972 4.971 -5.856) 20.468 2.670 ( -7.391 -3.729 2.895) 8.770 3.446 ( 3.127 5.717 -1.549) 6.698 3.807 ( 5.075 5.008 -7.060) 10.034 5.019 ( -5.058 -3.663 0.527) 6.267 5.311 ( 6.093 -11.471 -0.342) 12.993 6.428 ( -15.491 -9.305 -1.842) 18.164 6.932 ( 17.444 14.464 4.857) 23.175 7.939 ( -1.764 0.836 -0.653) 2.058 25.056 ( 0.274 -0.565 0.257) 0.679 ======================= Grid point 306 (193/236) ======================= q-point: (-0.22 0.36 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( -7.862 -0.000 8.241) 11.390 2.327 ( -10.184 0.000 -3.407) 10.739 2.503 ( 7.891 0.000 -6.488) 10.216 2.735 ( 16.512 -0.000 2.253) 16.665 3.305 ( -2.380 0.000 -1.863) 3.023 3.497 ( 5.950 -0.000 1.009) 6.035 4.971 ( -1.851 -0.000 0.174) 1.859 5.336 ( -4.498 -0.000 0.674) 4.548 5.852 ( 17.819 0.000 -2.321) 17.970 7.305 ( -16.935 0.000 -1.452) 16.998 8.029 ( -0.186 0.000 -0.380) 0.423 25.045 ( -0.255 -0.000 0.065) 0.263 ======================= Grid point 308 (194/236) ======================= q-point: (-0.35 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -0.000 -1.633 -13.621) 13.719 1.356 ( 0.000 -17.004 -9.321) 19.391 2.139 ( -0.000 1.661 3.024) 3.450 2.658 ( 0.000 0.707 4.521) 4.576 3.393 ( -0.000 -0.072 -14.389) 14.390 3.441 ( -0.000 1.936 -5.881) 6.191 4.941 ( 0.000 -2.404 4.356) 4.975 5.256 ( 0.000 -4.434 3.048) 5.380 6.043 ( 0.000 -0.165 1.476) 1.485 7.851 ( -0.000 0.115 -2.017) 2.021 7.906 ( -0.000 10.514 8.359) 13.432 25.078 ( 0.000 -0.145 0.848) 0.861 ======================= Grid point 315 (195/236) ======================= q-point: (-0.35 0.35 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( -8.636 2.925 0.000) 9.117 2.260 ( -5.323 6.093 0.000) 8.090 2.668 ( 3.820 -5.956 -0.000) 7.076 2.683 ( 17.628 2.701 -0.000) 17.833 3.268 ( -1.289 4.712 -0.000) 4.885 3.554 ( 5.867 -5.894 -0.000) 8.316 5.004 ( -1.698 -3.007 0.000) 3.453 5.333 ( -4.335 -0.393 0.000) 4.352 5.847 ( 16.730 2.573 -0.000) 16.926 7.352 ( -18.035 -2.923 0.000) 18.270 8.029 ( -0.097 0.332 -0.000) 0.345 25.045 ( -0.275 -0.077 0.000) 0.286 ======================= Grid point 316 (196/236) ======================= q-point: ( 0.40 -0.40 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( -3.422 7.013 0.000) 7.804 2.008 ( -17.083 11.873 0.000) 20.803 2.067 ( 3.351 -9.240 0.000) 9.829 2.779 ( -8.364 -6.911 0.000) 10.849 3.258 ( -1.609 13.584 -0.000) 13.679 3.745 ( 6.768 6.656 -0.000) 9.493 5.092 ( -4.971 -3.949 0.000) 6.348 5.556 ( 11.009 -8.685 -0.000) 14.022 6.542 ( 14.492 16.883 -0.000) 22.250 6.756 ( -16.976 -19.072 0.000) 25.533 7.922 ( -1.983 1.312 0.000) 2.378 25.068 ( 0.420 -0.712 -0.000) 0.827 ======================= Grid point 320 (197/236) ======================= q-point: (-0.23 -0.48 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( -11.925 0.000 -6.421) 13.544 2.071 ( -6.157 -0.000 2.967) 6.835 2.358 ( -11.772 0.000 -3.246) 12.211 2.946 ( -9.020 -0.000 1.713) 9.181 3.287 ( 9.931 0.000 -1.781) 10.090 3.607 ( 2.939 0.000 -10.627) 11.026 4.958 ( -0.693 -0.000 1.507) 1.659 5.160 ( -4.436 -0.000 3.316) 5.539 6.355 ( 0.837 0.000 -7.761) 7.806 7.102 ( 10.991 -0.000 11.994) 16.268 7.967 ( -1.833 0.000 -1.257) 2.223 25.050 ( 0.189 -0.000 0.504) 0.538 ======================= Grid point 321 (198/236) ======================= q-point: (-0.48 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( -0.000 1.576 -10.417) 10.536 1.809 ( 0.000 -5.245 0.053) 5.246 1.983 ( 0.000 -9.932 7.973) 12.736 2.546 ( 0.000 -0.346 5.340) 5.351 3.452 ( -0.000 7.472 -3.546) 8.271 3.679 ( -0.000 2.850 -14.566) 14.842 4.941 ( 0.000 -3.773 2.206) 4.371 5.418 ( 0.000 -11.652 -4.651) 12.546 6.029 ( 0.000 -0.690 0.731) 1.005 7.467 ( -0.000 13.755 8.715) 16.283 7.877 ( -0.000 0.743 -1.292) 1.491 25.071 ( 0.000 -0.561 0.513) 0.760 ======================= Grid point 333 (199/236) ======================= q-point: (-0.37 -0.49 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( -6.937 1.777 1.502) 7.317 1.936 ( -7.915 -1.073 3.721) 8.811 2.527 ( -10.706 -1.749 -8.994) 14.091 2.832 ( -10.319 4.786 3.170) 11.808 3.350 ( 8.515 -2.572 0.158) 8.897 3.773 ( 6.195 1.542 -6.234) 8.923 5.001 ( 0.049 -5.133 -0.526) 5.160 5.124 ( -4.925 -2.535 2.926) 6.264 6.527 ( -2.340 -2.120 -6.736) 7.439 6.828 ( 9.671 5.449 8.368) 13.901 7.984 ( -1.629 0.310 -0.692) 1.797 25.044 ( 0.102 -0.226 0.257) 0.357 ======================= Grid point 334 (200/236) ======================= q-point: ( 0.38 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( -0.000 7.830 -4.522) 9.041 1.572 ( -0.000 7.335 7.839) 10.735 2.282 ( 0.000 -16.722 1.789) 16.817 2.496 ( 0.000 -3.341 2.866) 4.402 3.231 ( -0.000 17.023 -0.016) 17.023 3.822 ( -0.000 5.732 -8.167) 9.977 4.995 ( 0.000 -4.359 1.067) 4.487 5.947 ( 0.000 -17.524 -15.450) 23.362 6.041 ( 0.000 -1.215 0.122) 1.221 7.005 ( -0.000 10.855 11.667) 15.936 7.870 ( -0.000 1.459 -0.443) 1.525 25.080 ( 0.000 -0.821 0.156) 0.836 ======================= Grid point 338 (201/236) ======================= q-point: (-0.24 -0.33 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -6.163 0.000 -10.395) 12.085 1.330 ( -16.032 0.000 -13.891) 21.213 2.167 ( -1.147 -0.000 2.545) 2.792 2.737 ( -6.287 -0.000 5.156) 8.131 3.384 ( 0.663 0.000 -14.771) 14.786 3.439 ( 2.222 0.000 -5.587) 6.012 4.932 ( -1.828 -0.000 4.142) 4.527 5.197 ( 0.562 -0.000 4.160) 4.198 6.098 ( -5.186 -0.000 1.039) 5.289 7.864 ( -1.189 0.000 -2.090) 2.404 7.910 ( 11.020 -0.000 9.058) 14.265 25.074 ( 0.203 -0.000 0.922) 0.944 ======================= Grid point 343 (202/236) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( -0.000 11.323 -0.000) 11.323 1.304 ( -0.000 12.074 -0.000) 12.074 2.558 ( 0.000 -4.474 0.000) 4.474 2.578 ( 0.000 -13.454 0.000) 13.454 2.773 ( -0.000 25.173 -0.000) 25.173 3.772 ( -0.000 6.426 -0.000) 6.426 5.076 ( 0.000 -4.117 0.000) 4.117 6.070 ( 0.000 -1.436 0.000) 1.436 6.455 ( -0.000 17.781 -0.000) 17.781 6.726 ( 0.000 -26.652 0.000) 26.652 7.839 ( -0.000 1.831 -0.000) 1.831 25.096 ( 0.000 -0.808 0.000) 0.808 ======================= Grid point 345 (203/236) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( 8.778 0.000 -0.000) 8.778 2.323 ( 20.306 0.000 -0.000) 20.306 2.452 ( -0.722 -0.000 0.000) 0.722 2.576 ( -10.086 -0.000 0.000) 10.086 3.162 ( 13.246 0.000 -0.000) 13.246 3.466 ( -0.501 -0.000 0.000) 0.501 5.023 ( -3.240 -0.000 0.000) 3.240 5.397 ( -2.029 -0.000 0.000) 2.029 5.597 ( 9.779 0.000 -0.000) 9.779 7.684 ( -17.651 -0.000 0.000) 17.651 8.023 ( 1.108 0.000 -0.000) 1.108 25.053 ( -0.526 -0.000 0.000) 0.526 ======================= Grid point 346 (204/236) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( -4.821 3.755 -0.000) 6.111 1.955 ( -4.890 -2.446 -0.000) 5.468 2.574 ( -14.155 11.566 -0.000) 18.279 2.778 ( -5.452 -6.513 -0.000) 8.494 3.356 ( 7.128 1.536 -0.000) 7.292 3.769 ( 4.154 4.660 -0.000) 6.243 5.135 ( -6.448 -2.759 -0.000) 7.014 5.186 ( 5.498 -9.345 -0.000) 10.842 6.499 ( 20.742 12.158 0.000) 24.043 6.783 ( -17.379 -10.656 -0.000) 20.386 7.980 ( -1.679 0.737 -0.000) 1.834 25.049 ( 0.199 -0.450 0.000) 0.492 ======================= Grid point 347 (205/236) ======================= q-point: (-0.38 -0.34 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( -4.169 -10.836 -6.349) 13.233 1.613 ( -14.331 -1.653 -11.898) 18.700 1.983 ( -1.660 1.838 10.898) 11.176 2.610 ( -6.014 0.237 6.463) 8.831 3.524 ( 2.450 1.759 -4.292) 5.246 3.709 ( 2.078 1.827 -16.271) 16.505 4.896 ( -2.455 -2.739 2.241) 4.307 5.187 ( 1.251 -7.123 2.783) 7.749 6.092 ( -7.142 -1.232 0.501) 7.265 7.621 ( 11.074 9.968 8.051) 16.935 7.900 ( -1.093 0.326 -1.535) 1.912 25.060 ( 0.149 -0.297 0.677) 0.754 ======================= Grid point 359 (206/236) ======================= q-point: (-0.26 -0.60 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( -7.750 -0.000 7.585) 10.844 2.103 ( -11.821 0.000 -3.226) 12.253 2.589 ( 0.175 0.000 -5.452) 5.455 3.052 ( 14.843 0.000 0.392) 14.848 3.158 ( -11.293 0.000 -0.909) 11.330 3.639 ( 7.601 0.000 -2.855) 8.120 4.947 ( -0.610 -0.000 0.513) 0.797 5.227 ( -6.317 -0.000 1.291) 6.447 6.260 ( 21.973 0.000 -4.019) 22.337 6.978 ( -15.231 -0.000 3.121) 15.548 8.015 ( -1.118 0.000 -0.564) 1.252 25.042 ( -0.070 -0.000 0.173) 0.187 ======================= Grid point 360 (207/236) ======================= q-point: ( 0.49 -0.35 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( -1.869 4.215 6.474) 7.948 1.770 ( -12.700 3.528 -6.234) 14.581 1.906 ( -0.755 -12.950 0.626) 12.987 2.517 ( -7.033 -3.431 4.422) 8.989 3.493 ( 1.596 8.487 -2.013) 8.867 3.897 ( 3.558 4.995 -9.037) 10.921 4.937 ( -2.999 -3.863 1.123) 5.018 5.438 ( 6.207 -16.350 -2.613) 17.683 6.150 ( -11.697 -5.161 -0.638) 12.801 7.211 ( 10.055 15.355 5.594) 19.188 7.909 ( -1.125 1.010 -0.704) 1.668 25.061 ( 0.183 -0.685 0.289) 0.766 ======================= Grid point 373 (208/236) ======================= q-point: (-0.40 0.40 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( -7.857 3.278 0.000) 8.513 2.103 ( -9.179 2.188 0.000) 9.437 2.713 ( -0.354 -5.349 0.000) 5.361 2.952 ( 4.936 8.008 -0.000) 9.407 3.199 ( -0.832 -1.683 0.000) 1.877 3.688 ( 7.329 -1.739 -0.000) 7.533 4.989 ( 0.221 -4.264 0.000) 4.270 5.225 ( -6.423 -1.060 0.000) 6.510 6.244 ( 22.655 5.193 -0.000) 23.243 6.989 ( -18.478 -3.987 0.000) 18.903 8.018 ( -1.014 0.320 0.000) 1.064 25.042 ( -0.082 -0.152 0.000) 0.172 ======================= Grid point 374 (209/236) ======================= q-point: ( 0.35 -0.35 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( -1.614 7.302 -0.000) 7.478 1.682 ( -14.037 9.980 0.000) 17.224 2.165 ( 6.229 -12.496 -0.000) 13.962 2.595 ( -9.535 -7.081 0.000) 11.877 3.236 ( -0.524 17.336 -0.000) 17.344 3.863 ( 4.478 6.532 -0.000) 7.920 5.012 ( -2.866 -4.402 0.000) 5.253 5.797 ( 13.260 -10.196 -0.000) 16.727 6.418 ( -16.887 -19.474 0.000) 25.776 6.772 ( 8.268 19.008 -0.000) 20.728 7.888 ( -1.275 1.527 0.000) 1.990 25.075 ( 0.282 -0.848 0.000) 0.893 ======================= Grid point 378 (210/236) ======================= q-point: (-0.27 -0.44 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( -9.828 0.000 -7.003) 12.068 1.920 ( -12.157 0.000 -7.529) 14.299 2.097 ( -10.137 -0.000 5.630) 11.595 2.770 ( -8.767 -0.000 5.799) 10.511 3.447 ( 6.270 0.000 -3.141) 7.013 3.672 ( 3.349 0.000 -14.920) 15.291 4.922 ( -2.888 -0.000 1.655) 3.328 5.107 ( -0.789 -0.000 4.323) 4.395 6.242 ( -8.917 0.000 -1.629) 9.064 7.428 ( 18.172 -0.000 8.901) 20.235 7.931 ( -1.709 0.000 -1.526) 2.291 25.054 ( 0.200 -0.000 0.652) 0.682 ======================= Grid point 392 (211/236) ======================= q-point: (-0.41 -0.45 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( -6.112 -4.873 -1.799) 8.021 1.816 ( -4.177 1.055 6.984) 8.206 2.218 ( -18.962 1.202 -10.283) 21.604 2.630 ( -9.472 -0.385 6.865) 11.704 3.501 ( 6.241 0.166 -1.621) 6.450 3.893 ( 5.678 2.939 -8.698) 10.795 4.949 ( -4.623 -2.924 -0.272) 5.477 5.097 ( 1.637 -7.410 2.863) 8.111 6.302 ( -13.046 -3.305 -1.156) 13.508 7.186 ( 18.673 8.914 4.977) 21.282 7.952 ( -1.596 0.403 -0.809) 1.834 25.047 ( 0.146 -0.321 0.334) 0.486 ======================= Grid point 393 (212/236) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -0.000 0.000 -14.732) 14.732 1.151 ( -0.000 0.000 -10.720) 10.720 2.161 ( 0.000 -0.000 2.893) 2.893 2.666 ( 0.000 -0.000 4.752) 4.752 3.391 ( -0.000 0.000 -15.365) 15.365 3.460 ( -0.000 0.000 -5.931) 5.931 4.913 ( 0.000 -0.000 4.373) 4.373 5.204 ( 0.000 -0.000 4.213) 4.213 6.041 ( 0.000 -0.000 1.608) 1.608 7.852 ( -0.000 0.000 -2.182) 2.182 8.024 ( 0.000 -0.000 8.735) 8.735 25.077 ( 0.000 -0.000 0.962) 0.962 ======================= Grid point 402 (213/236) ======================= q-point: ( 0.46 -0.46 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( -2.948 3.764 0.000) 4.781 1.888 ( -1.664 -7.599 0.000) 7.779 2.226 ( -19.686 8.789 0.000) 21.559 2.633 ( -8.618 -6.680 0.000) 10.904 3.462 ( 3.725 5.890 -0.000) 6.969 3.881 ( 6.457 6.022 -0.000) 8.829 5.013 ( -5.563 -3.381 0.000) 6.510 5.315 ( 7.367 -13.361 -0.000) 15.257 6.448 ( -16.279 -10.098 0.000) 19.157 6.882 ( 17.155 14.839 -0.000) 22.682 7.945 ( -1.737 0.930 0.000) 1.970 25.054 ( 0.251 -0.611 0.000) 0.661 ======================= Grid point 405 (214/236) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( -7.529 -0.000 0.000) 7.529 2.365 ( -11.233 -0.000 0.000) 11.233 2.572 ( 7.248 0.000 -0.000) 7.248 2.709 ( 18.493 0.000 -0.000) 18.493 3.321 ( -0.986 -0.000 0.000) 0.986 3.487 ( 6.346 0.000 -0.000) 6.346 4.969 ( -2.103 -0.000 0.000) 2.103 5.329 ( -4.761 -0.000 0.000) 4.761 5.875 ( 18.259 0.000 -0.000) 18.259 7.323 ( -18.750 -0.000 0.000) 18.750 8.033 ( -0.086 -0.000 0.000) 0.086 25.045 ( -0.311 -0.000 0.000) 0.311 ======================= Grid point 407 (215/236) ======================= q-point: (-0.42 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -0.000 0.242 -13.048) 13.050 1.507 ( 0.000 -14.765 -5.636) 15.804 1.971 ( 0.000 1.645 11.326) 11.445 2.545 ( 0.000 0.113 6.548) 6.549 3.548 ( -0.000 2.124 -4.602) 5.068 3.731 ( -0.000 1.910 -17.053) 17.159 4.871 ( 0.000 -2.692 2.555) 3.711 5.201 ( 0.000 -7.855 2.421) 8.220 6.018 ( 0.000 -0.386 1.010) 1.081 7.734 ( -0.000 10.165 8.247) 13.090 7.889 ( -0.000 0.395 -1.650) 1.697 25.062 ( 0.000 -0.319 0.706) 0.775 ======================= Grid point 419 (216/236) ======================= q-point: (-0.30 -0.55 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( -11.454 0.000 -3.493) 11.975 1.922 ( -5.811 -0.000 7.594) 9.562 2.502 ( -9.122 0.000 -7.611) 11.880 2.892 ( -14.590 -0.000 3.360) 14.972 3.311 ( 11.235 0.000 -0.702) 11.257 3.789 ( 7.395 0.000 -6.706) 9.983 4.943 ( -0.092 -0.000 0.164) 0.188 5.099 ( -6.115 -0.000 2.468) 6.594 6.502 ( -6.539 0.000 -6.626) 9.309 6.893 ( 15.014 -0.000 8.582) 17.294 7.988 ( -1.601 0.000 -0.730) 1.760 25.042 ( 0.051 -0.000 0.277) 0.282 ======================= Grid point 420 (217/236) ======================= q-point: ( 0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( -0.000 4.673 -7.552) 8.881 1.689 ( -0.000 3.905 7.859) 8.776 1.918 ( 0.000 -17.253 0.639) 17.265 2.438 ( 0.000 -2.171 4.876) 5.338 3.509 ( -0.000 9.280 -2.058) 9.505 3.934 ( -0.000 4.902 -9.684) 10.854 4.906 ( 0.000 -3.960 1.305) 4.169 5.514 ( 0.000 -20.762 -4.155) 21.174 6.018 ( 0.000 -0.956 0.344) 1.016 7.313 ( -0.000 15.722 5.999) 16.828 7.897 ( -0.000 1.087 -0.735) 1.312 25.063 ( 0.000 -0.733 0.299) 0.791 ======================= Grid point 433 (218/236) ======================= q-point: (-0.44 -0.56 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( -5.898 2.739 0.000) 6.503 1.922 ( -8.854 -1.100 0.000) 8.923 2.651 ( -5.536 -5.027 0.000) 7.478 2.770 ( -17.471 6.800 0.000) 18.748 3.347 ( 10.136 -1.870 -0.000) 10.307 3.838 ( 7.700 2.052 -0.000) 7.969 5.012 ( 2.043 -6.360 0.000) 6.680 5.088 ( -7.084 -1.572 0.000) 7.256 6.631 ( -17.434 -4.240 0.000) 17.942 6.708 ( 23.403 7.249 -0.000) 24.500 7.992 ( -1.560 0.344 0.000) 1.598 25.042 ( 0.056 -0.245 0.000) 0.251 ======================= Grid point 435 (219/236) ======================= q-point: ( 0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( -0.000 7.324 -0.000) 7.324 1.529 ( -0.000 9.391 -0.000) 9.391 2.262 ( 0.000 -16.366 0.000) 16.366 2.464 ( 0.000 -4.344 0.000) 4.344 3.232 ( -0.000 18.381 -0.000) 18.381 3.909 ( -0.000 6.488 -0.000) 6.488 4.983 ( 0.000 -4.570 0.000) 4.570 6.040 ( 0.000 -1.337 0.000) 1.337 6.137 ( 0.000 -28.881 0.000) 28.881 6.855 ( -0.000 19.727 -0.000) 19.727 7.875 ( -0.000 1.619 -0.000) 1.619 25.078 ( 0.000 -0.903 0.000) 0.903 ======================= Grid point 439 (220/236) ======================= q-point: (-0.32 -0.40 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -5.764 0.000 -7.323) 9.319 1.609 ( -15.053 0.000 -13.511) 20.227 2.003 ( -1.712 -0.000 11.170) 11.301 2.614 ( -6.331 -0.000 7.022) 9.454 3.537 ( 2.907 0.000 -4.044) 4.981 3.729 ( 2.203 0.000 -17.291) 17.431 4.865 ( -2.366 -0.000 2.377) 3.354 5.110 ( 0.535 -0.000 4.346) 4.379 6.080 ( -6.424 -0.000 0.690) 6.461 7.731 ( 11.329 -0.000 8.362) 14.081 7.903 ( -1.029 0.000 -1.710) 1.995 25.057 ( 0.126 -0.000 0.751) 0.762 ======================= Grid point 449 (221/236) ======================= q-point: (-0.45 -0.41 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 672 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( -3.469 -10.091 -2.534) 10.967 1.761 ( -1.752 1.807 7.030) 7.467 1.856 ( -15.329 1.753 -8.625) 17.676 2.471 ( -6.183 -1.186 6.931) 9.364 3.592 ( 2.999 1.536 -2.297) 4.078 3.986 ( 3.447 3.169 -10.231) 11.252 4.867 ( -3.105 -2.594 0.788) 4.122 5.139 ( 1.998 -10.413 1.774) 10.750 6.086 ( -8.087 -1.567 0.170) 8.239 7.484 ( 10.735 9.676 5.111) 15.329 7.925 ( -0.988 0.524 -0.891) 1.430 25.050 ( 0.101 -0.398 0.384) 0.563 ======================= Grid point 461 (222/236) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( -7.659 -0.000 0.000) 7.659 2.136 ( -11.735 -0.000 0.000) 11.735 2.647 ( 0.211 0.000 -0.000) 0.211 3.047 ( 15.547 0.000 -0.000) 15.547 3.166 ( -12.657 -0.000 0.000) 12.657 3.669 ( 9.946 0.000 -0.000) 9.946 4.942 ( -0.650 -0.000 0.000) 0.650 5.214 ( -6.744 -0.000 0.000) 6.744 6.300 ( 23.935 0.000 -0.000) 23.935 6.949 ( -18.796 -0.000 0.000) 18.796 8.021 ( -1.027 -0.000 0.000) 1.027 25.040 ( -0.127 -0.000 0.000) 0.127 ======================= Grid point 462 (223/236) ======================= q-point: ( 0.42 -0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -1.540 4.016 -0.000) 4.301 1.861 ( -15.364 7.038 0.000) 16.899 1.889 ( 1.386 -13.231 0.000) 13.304 2.465 ( -7.471 -5.216 0.000) 9.111 3.514 ( 1.671 8.926 -0.000) 9.081 3.993 ( 4.258 5.727 -0.000) 7.136 4.925 ( -3.203 -3.801 0.000) 4.971 5.467 ( 7.438 -19.094 0.000) 20.491 6.157 ( -12.350 -6.307 0.000) 13.867 7.152 ( 9.618 16.454 -0.000) 19.059 7.916 ( -1.102 1.124 0.000) 1.575 25.058 ( 0.172 -0.742 0.000) 0.762 ======================= Grid point 479 (224/236) ======================= q-point: (-0.35 -0.51 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 383 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( -9.570 0.000 -3.670) 10.250 1.829 ( -3.526 -0.000 7.804) 8.563 2.227 ( -17.832 0.000 -11.090) 20.999 2.631 ( -11.057 -0.000 8.013) 13.656 3.494 ( 7.228 0.000 -1.508) 7.384 3.924 ( 6.070 0.000 -9.236) 11.052 4.912 ( -3.592 0.000 -0.627) 3.646 5.023 ( -0.867 -0.000 3.902) 3.997 6.270 ( -12.311 0.000 -1.031) 12.354 7.282 ( 19.261 -0.000 5.238) 19.960 7.956 ( -1.529 0.000 -0.868) 1.758 25.044 ( 0.095 -0.000 0.364) 0.376 ======================= Grid point 493 (225/236) ======================= q-point: (-0.48 -0.52 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( -3.633 0.720 0.000) 3.704 1.764 ( -6.776 -3.643 0.000) 7.693 2.370 ( -21.699 4.750 0.000) 22.213 2.516 ( -7.492 -4.151 0.000) 8.565 3.517 ( 6.791 0.087 -0.000) 6.792 3.983 ( 6.768 3.454 -0.000) 7.598 4.956 ( -6.033 -1.961 0.000) 6.344 5.064 ( 3.009 -9.105 0.000) 9.589 6.314 ( -14.293 -3.435 0.000) 14.700 7.134 ( 18.916 8.684 -0.000) 20.814 7.960 ( -1.545 0.456 0.000) 1.611 25.044 ( 0.112 -0.348 0.000) 0.365 ======================= Grid point 495 (226/236) ======================= q-point: (-0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 212 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -0.000 0.000 -7.425) 7.425 1.442 ( -0.000 0.000 -13.959) 13.959 1.989 ( 0.000 -0.000 11.514) 11.514 2.547 ( 0.000 -0.000 6.944) 6.944 3.565 ( -0.000 0.000 -4.367) 4.367 3.752 ( -0.000 0.000 -18.028) 18.028 4.841 ( 0.000 -0.000 2.692) 2.692 5.117 ( 0.000 -0.000 4.291) 4.291 6.013 ( 0.000 -0.000 1.108) 1.108 7.847 ( 0.000 -0.000 8.516) 8.516 7.893 ( -0.000 0.000 -1.776) 1.776 25.059 ( 0.000 -0.000 0.786) 0.786 ======================= Grid point 510 (227/236) ======================= q-point: (-0.49 -0.37 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 0.000 -12.168 -2.400) 12.402 1.680 ( -0.000 1.983 -10.038) 10.232 1.754 ( 0.000 1.506 8.766) 8.895 2.406 ( 0.000 -0.923 6.683) 6.747 3.621 ( -0.000 1.970 -2.494) 3.178 4.021 ( -0.000 3.133 -10.739) 11.187 4.836 ( 0.000 -2.609 1.078) 2.823 5.161 ( 0.000 -11.718 1.412) 11.803 6.003 ( 0.000 -0.530 0.491) 0.723 7.592 ( -0.000 9.933 5.346) 11.280 7.915 ( -0.000 0.581 -0.928) 1.095 25.051 ( 0.000 -0.429 0.402) 0.587 ======================= Grid point 522 (228/236) ======================= q-point: (-0.37 -0.62 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( -5.916 -0.000 0.000) 5.916 1.906 ( -11.344 -0.000 0.000) 11.344 2.594 ( -5.054 -0.000 0.000) 5.054 2.844 ( -19.497 -0.000 0.000) 19.497 3.318 ( 11.726 0.000 -0.000) 11.726 3.859 ( 9.067 0.000 -0.000) 9.067 4.943 ( 0.741 0.000 -0.000) 0.741 5.072 ( -7.331 -0.000 0.000) 7.331 6.590 ( -17.272 -0.000 0.000) 17.272 6.786 ( 24.331 0.000 -0.000) 24.331 7.995 ( -1.523 -0.000 0.000) 1.523 25.039 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 524 (229/236) ======================= q-point: ( 0.38 -0.37 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( -0.000 4.013 -0.000) 4.013 1.695 ( -0.000 6.403 -0.000) 6.403 1.912 ( 0.000 -16.416 0.000) 16.416 2.381 ( 0.000 -3.486 0.000) 3.486 3.530 ( -0.000 9.836 -0.000) 9.836 4.037 ( -0.000 5.566 -0.000) 5.566 4.892 ( 0.000 -3.952 0.000) 3.952 5.560 ( 0.000 -24.958 0.000) 24.958 6.015 ( 0.000 -1.047 0.000) 1.047 7.248 ( -0.000 16.997 -0.000) 16.997 7.905 ( -0.000 1.208 -0.000) 1.208 25.060 ( 0.000 -0.793 0.000) 0.793 ======================= Grid point 543 (230/236) ======================= q-point: (-0.39 -0.47 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -5.666 0.000 -3.729) 6.783 1.780 ( -1.736 -0.000 7.192) 7.399 1.874 ( -15.283 0.000 -9.892) 18.205 2.460 ( -6.152 -0.000 7.908) 10.019 3.599 ( 3.442 0.000 -2.049) 4.006 4.020 ( 3.463 0.000 -10.627) 11.177 4.838 ( -3.054 -0.000 0.460) 3.089 5.031 ( 0.796 -0.000 3.241) 3.338 6.071 ( -7.263 -0.000 0.280) 7.268 7.589 ( 11.020 -0.000 5.326) 12.240 7.931 ( -0.928 0.000 -0.962) 1.337 25.045 ( 0.069 -0.000 0.421) 0.427 ======================= Grid point 552 (231/236) ======================= q-point: ( 0.48 0.52 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( -3.207 -8.910 0.000) 9.469 1.675 ( -1.884 1.481 0.000) 2.396 1.973 ( -16.475 3.663 0.000) 16.877 2.381 ( -5.464 -2.759 0.000) 6.121 3.615 ( 3.211 1.403 -0.000) 3.504 4.093 ( 3.995 3.515 -0.000) 5.321 4.860 ( -3.461 -2.217 0.000) 4.110 5.121 ( 2.405 -12.024 0.000) 12.262 6.084 ( -8.441 -1.698 0.000) 8.610 7.430 ( 10.507 9.544 -0.000) 14.195 7.934 ( -0.956 0.588 0.000) 1.122 25.046 ( 0.083 -0.432 0.000) 0.440 ======================= Grid point 584 (232/236) ======================= q-point: (-0.42 -0.58 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( -9.526 -0.000 0.000) 9.526 1.743 ( -3.690 -0.000 0.000) 3.690 2.420 ( -22.473 -0.000 0.000) 22.473 2.471 ( -6.729 -0.000 0.000) 6.729 3.509 ( 7.584 0.000 -0.000) 7.584 4.020 ( 7.069 0.000 -0.000) 7.069 4.935 ( -6.212 -0.000 0.000) 6.212 4.967 ( 1.473 0.000 -0.000) 1.473 6.281 ( -13.583 -0.000 0.000) 13.583 7.228 ( 19.527 0.000 -0.000) 19.527 7.965 ( -1.468 -0.000 0.000) 1.468 25.040 ( 0.057 0.000 -0.000) 0.057 ======================= Grid point 599 (233/236) ======================= q-point: (-0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( -0.000 0.000 -3.737) 3.737 1.699 ( -0.000 0.000 -10.990) 10.990 1.771 ( 0.000 -0.000 8.788) 8.788 2.397 ( 0.000 -0.000 7.393) 7.393 3.632 ( -0.000 0.000 -2.247) 2.247 4.055 ( -0.000 0.000 -11.076) 11.076 4.806 ( 0.000 -0.000 0.808) 0.808 5.040 ( 0.000 -0.000 3.049) 3.049 5.997 ( 0.000 -0.000 0.543) 0.543 7.700 ( 0.000 -0.000 5.538) 5.538 7.921 ( -0.000 0.000 -0.995) 0.995 25.046 ( 0.000 -0.000 0.442) 0.442 ======================= Grid point 616 (234/236) ======================= q-point: ( 0.44 0.56 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 0.000 -10.891 0.000) 10.891 1.660 ( -0.000 1.380 -0.000) 1.380 1.796 ( -0.000 3.239 -0.000) 3.239 2.323 ( 0.000 -1.953 0.000) 1.953 3.646 ( -0.000 1.859 -0.000) 1.859 4.133 ( -0.000 3.421 -0.000) 3.421 4.825 ( 0.000 -2.307 0.000) 2.307 5.147 ( 0.000 -13.524 0.000) 13.524 5.998 ( 0.000 -0.580 0.000) 0.580 7.536 ( -0.000 9.835 -0.000) 9.835 7.925 ( -0.000 0.646 -0.000) 0.646 25.046 ( 0.000 -0.465 0.000) 0.465 ======================= Grid point 648 (235/236) ======================= q-point: (-0.46 -0.54 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( -5.663 -0.000 0.000) 5.663 1.692 ( -1.596 -0.000 0.000) 1.596 2.012 ( -16.914 -0.000 0.000) 16.914 2.352 ( -4.724 -0.000 0.000) 4.724 3.619 ( 3.645 0.000 -0.000) 3.645 4.131 ( 3.939 0.000 -0.000) 3.939 4.836 ( -3.558 -0.000 0.000) 3.558 4.994 ( 1.142 0.000 -0.000) 1.142 6.068 ( -7.579 -0.000 0.000) 7.579 7.533 ( 10.817 0.000 -0.000) 10.817 7.941 ( -0.895 -0.000 0.000) 0.895 25.041 ( 0.048 0.000 -0.000) 0.048 ======================= Grid point 707 (236/236) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( -0.000 0.000 -0.000) 0.000 1.676 ( -0.000 0.000 -0.000) 0.000 1.830 ( 0.000 -0.000 0.000) 0.000 2.302 ( -0.000 0.000 -0.000) 0.000 3.655 ( -0.000 0.000 -0.000) 0.000 4.171 ( -0.000 0.000 -0.000) 0.000 4.800 ( -0.000 0.000 -0.000) 0.000 5.006 ( -0.000 0.000 -0.000) 0.000 5.991 ( -0.000 0.000 -0.000) 0.000 7.641 ( -0.000 0.000 -0.000) 0.000 7.931 ( -0.000 0.000 -0.000) 0.000 25.041 ( -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 3/16128 10.0 457.691 489.925 376.182 -0.000 0.000 -0.000 3/16128 20.0 140.381 102.325 101.108 -0.000 0.000 -0.000 3/16128 30.0 71.832 43.902 44.778 -0.000 0.000 -0.000 3/16128 40.0 46.285 26.578 26.918 -0.000 0.000 -0.000 3/16128 50.0 32.786 18.589 18.622 -0.000 0.000 -0.000 3/16128 60.0 24.800 14.131 14.024 -0.000 0.000 -0.000 3/16128 70.0 19.719 11.351 11.179 -0.000 0.000 -0.000 3/16128 80.0 16.287 9.476 9.274 -0.000 0.000 -0.000 3/16128 90.0 13.847 8.135 7.922 -0.000 0.000 -0.000 3/16128 100.0 12.040 7.132 6.916 -0.000 0.000 -0.000 3/16128 110.0 10.653 6.354 6.141 -0.000 0.000 -0.000 3/16128 120.0 9.561 5.733 5.525 -0.000 0.000 -0.000 3/16128 130.0 8.680 5.226 5.025 -0.000 0.000 -0.000 3/16128 140.0 7.957 4.804 4.610 -0.000 0.000 -0.000 3/16128 150.0 7.355 4.446 4.261 -0.000 0.000 -0.000 3/16128 160.0 6.848 4.140 3.962 -0.000 0.000 -0.000 3/16128 170.0 6.417 3.875 3.703 -0.000 0.000 -0.000 3/16128 180.0 6.048 3.642 3.477 -0.000 0.000 -0.000 3/16128 190.0 5.730 3.436 3.278 -0.000 0.000 -0.000 3/16128 200.0 5.453 3.253 3.101 -0.000 0.000 -0.000 3/16128 210.0 5.212 3.089 2.943 -0.000 0.000 -0.000 3/16128 220.0 5.001 2.941 2.800 -0.000 0.000 -0.000 3/16128 230.0 4.816 2.807 2.671 -0.000 0.000 -0.000 3/16128 240.0 4.652 2.684 2.553 -0.000 0.000 -0.000 3/16128 250.0 4.506 2.572 2.446 -0.000 0.000 -0.000 3/16128 260.0 4.376 2.470 2.347 -0.000 0.000 -0.000 3/16128 270.0 4.261 2.375 2.256 -0.000 0.000 -0.000 3/16128 280.0 4.157 2.287 2.173 -0.000 0.000 -0.000 3/16128 290.0 4.063 2.206 2.095 -0.000 0.000 -0.000 3/16128 300.0 3.978 2.130 2.022 -0.000 0.000 -0.000 3/16128 310.0 3.901 2.060 1.955 -0.000 0.000 -0.000 3/16128 320.0 3.831 1.994 1.892 -0.000 0.000 -0.000 3/16128 330.0 3.767 1.932 1.833 -0.000 0.000 -0.000 3/16128 340.0 3.709 1.874 1.778 -0.000 0.000 -0.000 3/16128 350.0 3.655 1.819 1.725 -0.000 0.000 -0.000 3/16128 360.0 3.605 1.768 1.676 -0.000 0.000 -0.000 3/16128 370.0 3.558 1.719 1.630 -0.000 0.000 -0.000 3/16128 380.0 3.516 1.673 1.586 -0.000 0.000 -0.000 3/16128 390.0 3.475 1.629 1.545 -0.000 0.000 -0.000 3/16128 400.0 3.438 1.588 1.505 -0.000 0.000 -0.000 3/16128 410.0 3.403 1.549 1.468 -0.000 0.000 -0.000 3/16128 420.0 3.370 1.511 1.432 -0.000 0.000 -0.000 3/16128 430.0 3.339 1.476 1.398 -0.000 0.000 -0.000 3/16128 440.0 3.309 1.442 1.366 -0.000 0.000 -0.000 3/16128 450.0 3.281 1.409 1.335 -0.000 0.000 -0.000 3/16128 460.0 3.255 1.378 1.306 -0.000 0.000 -0.000 3/16128 470.0 3.230 1.349 1.278 -0.000 0.000 -0.000 3/16128 480.0 3.206 1.320 1.251 -0.000 0.000 -0.000 3/16128 490.0 3.183 1.293 1.225 -0.000 0.000 -0.000 3/16128 500.0 3.161 1.267 1.200 -0.000 0.000 -0.000 3/16128 510.0 3.140 1.242 1.176 -0.000 0.000 -0.000 3/16128 520.0 3.120 1.218 1.153 -0.000 0.000 -0.000 3/16128 530.0 3.101 1.195 1.131 -0.000 0.000 -0.000 3/16128 540.0 3.082 1.172 1.110 -0.000 0.000 -0.000 3/16128 550.0 3.064 1.151 1.090 -0.000 0.000 -0.000 3/16128 560.0 3.047 1.130 1.070 -0.000 0.000 -0.000 3/16128 570.0 3.030 1.110 1.051 -0.000 0.000 -0.000 3/16128 580.0 3.014 1.091 1.033 -0.000 0.000 -0.000 3/16128 590.0 2.998 1.072 1.015 -0.000 0.000 -0.000 3/16128 600.0 2.983 1.054 0.998 -0.000 0.000 -0.000 3/16128 610.0 2.968 1.037 0.982 -0.000 0.000 -0.000 3/16128 620.0 2.954 1.020 0.966 -0.000 0.000 -0.000 3/16128 630.0 2.940 1.004 0.950 -0.000 0.000 -0.000 3/16128 640.0 2.926 0.988 0.935 -0.000 0.000 -0.000 3/16128 650.0 2.913 0.973 0.921 -0.000 0.000 -0.000 3/16128 660.0 2.900 0.958 0.907 -0.000 0.000 -0.000 3/16128 670.0 2.888 0.943 0.893 -0.000 0.000 -0.000 3/16128 680.0 2.876 0.930 0.880 -0.000 0.000 -0.000 3/16128 690.0 2.864 0.916 0.867 -0.000 0.000 -0.000 3/16128 700.0 2.852 0.903 0.855 -0.000 0.000 -0.000 3/16128 710.0 2.841 0.890 0.843 -0.000 0.000 -0.000 3/16128 720.0 2.830 0.878 0.831 -0.000 0.000 -0.000 3/16128 730.0 2.819 0.866 0.819 -0.000 0.000 -0.000 3/16128 740.0 2.809 0.854 0.808 -0.000 0.000 -0.000 3/16128 750.0 2.798 0.842 0.797 -0.000 0.000 -0.000 3/16128 760.0 2.788 0.831 0.787 -0.000 0.000 -0.000 3/16128 770.0 2.778 0.820 0.777 -0.000 0.000 -0.000 3/16128 780.0 2.769 0.810 0.767 -0.000 0.000 -0.000 3/16128 790.0 2.759 0.800 0.757 -0.000 0.000 -0.000 3/16128 800.0 2.750 0.790 0.747 -0.000 0.000 -0.000 3/16128 810.0 2.741 0.780 0.738 -0.000 0.000 -0.000 3/16128 820.0 2.732 0.770 0.729 -0.000 0.000 -0.000 3/16128 830.0 2.723 0.761 0.720 -0.000 0.000 -0.000 3/16128 840.0 2.715 0.752 0.712 -0.000 0.000 -0.000 3/16128 850.0 2.706 0.743 0.703 -0.000 0.000 -0.000 3/16128 860.0 2.698 0.734 0.695 -0.000 0.000 -0.000 3/16128 870.0 2.690 0.726 0.687 -0.000 0.000 -0.000 3/16128 880.0 2.682 0.718 0.679 -0.000 0.000 -0.000 3/16128 890.0 2.674 0.710 0.671 -0.000 0.000 -0.000 3/16128 900.0 2.666 0.702 0.664 -0.000 0.000 -0.000 3/16128 910.0 2.659 0.694 0.657 -0.000 0.000 -0.000 3/16128 920.0 2.651 0.686 0.649 -0.000 0.000 -0.000 3/16128 930.0 2.644 0.679 0.642 -0.000 0.000 -0.000 3/16128 940.0 2.637 0.672 0.636 -0.000 0.000 -0.000 3/16128 950.0 2.630 0.665 0.629 -0.000 0.000 -0.000 3/16128 960.0 2.623 0.658 0.622 -0.000 0.000 -0.000 3/16128 970.0 2.616 0.651 0.616 -0.000 0.000 -0.000 3/16128 980.0 2.609 0.644 0.610 -0.000 0.000 -0.000 3/16128 990.0 2.603 0.638 0.603 -0.000 0.000 -0.000 3/16128 1000.0 2.596 0.631 0.597 -0.000 0.000 -0.000 3/16128 Thermal conductivity related properties were written into "kappa-m14336.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:35:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|