----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:58:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [-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 -2.561314045000000 3.627289705000000 4.402301085000001 b 2.561314045000000 -3.627289705000000 4.402301085000001 c 2.561314045000000 3.627289705000000 -4.402301085000001 Atomic positions (fractional): *1 S 0.14497784807551 0.00000000000000 0.14497784807551 32.065 2 S 0.85502215192449 0.00000000000000 0.85502215192449 32.065 *3 Cs 0.23160479821618 0.73160479821618 0.50000000000000 132.905 4 Cs 0.76839520178382 0.26839520178382 0.50000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.122628090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.254579410000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.804602170000003 Atomic positions (fractional): *1 S 0.00000000000000 0.14497784807551 0.00000000000000 32.065 > 1 2 S 0.00000000000000 0.85502215192449 0.00000000000000 32.065 > 2 3 S 0.50000000000000 0.64497784807551 0.50000000000000 32.065 > 1 4 S 0.50000000000000 0.35502215192449 0.50000000000000 32.065 > 2 *5 Cs 0.00000000000000 0.50000000000000 0.73160479821618 132.905 > 3 6 Cs 0.00000000000000 0.50000000000000 0.26839520178382 132.905 > 4 7 Cs 0.50000000000000 0.00000000000000 0.23160479821618 132.905 > 3 8 Cs 0.50000000000000 0.00000000000000 0.76839520178382 132.905 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.367884270000001 0.000000000000000 0.000000000000000 b 0.000000000000000 21.763738230000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.609204340000005 Atomic positions (fractional): *1 S 0.00000000000000 0.04832594935850 0.00000000000000 32.065 > 1 2 S 0.33333333333333 0.04832594935850 0.00000000000000 32.065 > 1 3 S 0.66666666666667 0.04832594935850 0.00000000000000 32.065 > 1 4 S 0.00000000000000 0.38165928269184 0.00000000000000 32.065 > 1 5 S 0.33333333333333 0.38165928269184 0.00000000000000 32.065 > 1 6 S 0.66666666666667 0.38165928269184 0.00000000000000 32.065 > 1 7 S 0.00000000000000 0.71499261602517 0.00000000000000 32.065 > 1 8 S 0.33333333333333 0.71499261602517 0.00000000000000 32.065 > 1 9 S 0.66666666666667 0.71499261602517 0.00000000000000 32.065 > 1 10 S 0.00000000000000 0.04832594935850 0.50000000000000 32.065 > 1 11 S 0.33333333333333 0.04832594935850 0.50000000000000 32.065 > 1 12 S 0.66666666666667 0.04832594935850 0.50000000000000 32.065 > 1 13 S 0.00000000000000 0.38165928269184 0.50000000000000 32.065 > 1 14 S 0.33333333333333 0.38165928269184 0.50000000000000 32.065 > 1 15 S 0.66666666666667 0.38165928269184 0.50000000000000 32.065 > 1 16 S 0.00000000000000 0.71499261602517 0.50000000000000 32.065 > 1 17 S 0.33333333333333 0.71499261602517 0.50000000000000 32.065 > 1 18 S 0.66666666666667 0.71499261602517 0.50000000000000 32.065 > 1 19 S 0.00000000000000 0.28500738397483 0.00000000000000 32.065 > 2 20 S 0.33333333333333 0.28500738397483 0.00000000000000 32.065 > 2 21 S 0.66666666666667 0.28500738397483 0.00000000000000 32.065 > 2 22 S 0.00000000000000 0.61834071730816 0.00000000000000 32.065 > 2 23 S 0.33333333333333 0.61834071730816 0.00000000000000 32.065 > 2 24 S 0.66666666666667 0.61834071730816 0.00000000000000 32.065 > 2 25 S 0.00000000000000 0.95167405064150 0.00000000000000 32.065 > 2 26 S 0.33333333333333 0.95167405064150 0.00000000000000 32.065 > 2 27 S 0.66666666666667 0.95167405064150 0.00000000000000 32.065 > 2 28 S 0.00000000000000 0.28500738397483 0.50000000000000 32.065 > 2 29 S 0.33333333333333 0.28500738397483 0.50000000000000 32.065 > 2 30 S 0.66666666666667 0.28500738397483 0.50000000000000 32.065 > 2 31 S 0.00000000000000 0.61834071730816 0.50000000000000 32.065 > 2 32 S 0.33333333333333 0.61834071730816 0.50000000000000 32.065 > 2 33 S 0.66666666666667 0.61834071730816 0.50000000000000 32.065 > 2 34 S 0.00000000000000 0.95167405064150 0.50000000000000 32.065 > 2 35 S 0.33333333333333 0.95167405064150 0.50000000000000 32.065 > 2 36 S 0.66666666666667 0.95167405064150 0.50000000000000 32.065 > 2 37 S 0.16666666666667 0.21499261602517 0.25000000000000 32.065 > 1 38 S 0.50000000000000 0.21499261602517 0.25000000000000 32.065 > 1 39 S 0.83333333333333 0.21499261602517 0.25000000000000 32.065 > 1 40 S 0.16666666666667 0.54832594935850 0.25000000000000 32.065 > 1 41 S 0.50000000000000 0.54832594935850 0.25000000000000 32.065 > 1 42 S 0.83333333333333 0.54832594935850 0.25000000000000 32.065 > 1 43 S 0.16666666666667 0.88165928269184 0.25000000000000 32.065 > 1 44 S 0.50000000000000 0.88165928269184 0.25000000000000 32.065 > 1 45 S 0.83333333333333 0.88165928269184 0.25000000000000 32.065 > 1 46 S 0.16666666666667 0.21499261602517 0.75000000000000 32.065 > 1 47 S 0.50000000000000 0.21499261602517 0.75000000000000 32.065 > 1 48 S 0.83333333333333 0.21499261602517 0.75000000000000 32.065 > 1 49 S 0.16666666666667 0.54832594935850 0.75000000000000 32.065 > 1 50 S 0.50000000000000 0.54832594935850 0.75000000000000 32.065 > 1 51 S 0.83333333333333 0.54832594935850 0.75000000000000 32.065 > 1 52 S 0.16666666666667 0.88165928269184 0.75000000000000 32.065 > 1 53 S 0.50000000000000 0.88165928269184 0.75000000000000 32.065 > 1 54 S 0.83333333333333 0.88165928269184 0.75000000000000 32.065 > 1 55 S 0.16666666666667 0.11834071730816 0.25000000000000 32.065 > 2 56 S 0.50000000000000 0.11834071730816 0.25000000000000 32.065 > 2 57 S 0.83333333333333 0.11834071730816 0.25000000000000 32.065 > 2 58 S 0.16666666666667 0.45167405064150 0.25000000000000 32.065 > 2 59 S 0.50000000000000 0.45167405064150 0.25000000000000 32.065 > 2 60 S 0.83333333333333 0.45167405064150 0.25000000000000 32.065 > 2 61 S 0.16666666666667 0.78500738397483 0.25000000000000 32.065 > 2 62 S 0.50000000000000 0.78500738397483 0.25000000000000 32.065 > 2 63 S 0.83333333333333 0.78500738397483 0.25000000000000 32.065 > 2 64 S 0.16666666666667 0.11834071730816 0.75000000000000 32.065 > 2 65 S 0.50000000000000 0.11834071730816 0.75000000000000 32.065 > 2 66 S 0.83333333333333 0.11834071730816 0.75000000000000 32.065 > 2 67 S 0.16666666666667 0.45167405064150 0.75000000000000 32.065 > 2 68 S 0.50000000000000 0.45167405064150 0.75000000000000 32.065 > 2 69 S 0.83333333333333 0.45167405064150 0.75000000000000 32.065 > 2 70 S 0.16666666666667 0.78500738397483 0.75000000000000 32.065 > 2 71 S 0.50000000000000 0.78500738397483 0.75000000000000 32.065 > 2 72 S 0.83333333333333 0.78500738397483 0.75000000000000 32.065 > 2 *73 Cs 0.00000000000000 0.16666666666667 0.36580239910809 132.905 > 3 74 Cs 0.33333333333333 0.16666666666667 0.36580239910809 132.905 > 3 75 Cs 0.66666666666667 0.16666666666667 0.36580239910809 132.905 > 3 76 Cs 0.00000000000000 0.50000000000000 0.36580239910809 132.905 > 3 77 Cs 0.33333333333333 0.50000000000000 0.36580239910809 132.905 > 3 78 Cs 0.66666666666667 0.50000000000000 0.36580239910809 132.905 > 3 79 Cs 0.00000000000000 0.83333333333333 0.36580239910809 132.905 > 3 80 Cs 0.33333333333333 0.83333333333333 0.36580239910809 132.905 > 3 81 Cs 0.66666666666667 0.83333333333333 0.36580239910809 132.905 > 3 82 Cs 0.00000000000000 0.16666666666667 0.86580239910809 132.905 > 3 83 Cs 0.33333333333333 0.16666666666667 0.86580239910809 132.905 > 3 84 Cs 0.66666666666667 0.16666666666667 0.86580239910809 132.905 > 3 85 Cs 0.00000000000000 0.50000000000000 0.86580239910809 132.905 > 3 86 Cs 0.33333333333333 0.50000000000000 0.86580239910809 132.905 > 3 87 Cs 0.66666666666667 0.50000000000000 0.86580239910809 132.905 > 3 88 Cs 0.00000000000000 0.83333333333333 0.86580239910809 132.905 > 3 89 Cs 0.33333333333333 0.83333333333333 0.86580239910809 132.905 > 3 90 Cs 0.66666666666667 0.83333333333333 0.86580239910809 132.905 > 3 91 Cs 0.00000000000000 0.16666666666667 0.13419760089191 132.905 > 4 92 Cs 0.33333333333333 0.16666666666667 0.13419760089191 132.905 > 4 93 Cs 0.66666666666667 0.16666666666667 0.13419760089191 132.905 > 4 94 Cs 0.00000000000000 0.50000000000000 0.13419760089191 132.905 > 4 95 Cs 0.33333333333333 0.50000000000000 0.13419760089191 132.905 > 4 96 Cs 0.66666666666667 0.50000000000000 0.13419760089191 132.905 > 4 97 Cs 0.00000000000000 0.83333333333333 0.13419760089191 132.905 > 4 98 Cs 0.33333333333333 0.83333333333333 0.13419760089191 132.905 > 4 99 Cs 0.66666666666667 0.83333333333333 0.13419760089191 132.905 > 4 100 Cs 0.00000000000000 0.16666666666667 0.63419760089191 132.905 > 4 101 Cs 0.33333333333333 0.16666666666667 0.63419760089191 132.905 > 4 102 Cs 0.66666666666667 0.16666666666667 0.63419760089191 132.905 > 4 103 Cs 0.00000000000000 0.50000000000000 0.63419760089191 132.905 > 4 104 Cs 0.33333333333333 0.50000000000000 0.63419760089191 132.905 > 4 105 Cs 0.66666666666667 0.50000000000000 0.63419760089191 132.905 > 4 106 Cs 0.00000000000000 0.83333333333333 0.63419760089191 132.905 > 4 107 Cs 0.33333333333333 0.83333333333333 0.63419760089191 132.905 > 4 108 Cs 0.66666666666667 0.83333333333333 0.63419760089191 132.905 > 4 109 Cs 0.16666666666667 0.00000000000000 0.11580239910809 132.905 > 3 110 Cs 0.50000000000000 0.00000000000000 0.11580239910809 132.905 > 3 111 Cs 0.83333333333333 0.00000000000000 0.11580239910809 132.905 > 3 112 Cs 0.16666666666667 0.33333333333333 0.11580239910809 132.905 > 3 113 Cs 0.50000000000000 0.33333333333333 0.11580239910809 132.905 > 3 114 Cs 0.83333333333333 0.33333333333333 0.11580239910809 132.905 > 3 115 Cs 0.16666666666667 0.66666666666667 0.11580239910809 132.905 > 3 116 Cs 0.50000000000000 0.66666666666667 0.11580239910809 132.905 > 3 117 Cs 0.83333333333333 0.66666666666667 0.11580239910809 132.905 > 3 118 Cs 0.16666666666667 0.00000000000000 0.61580239910809 132.905 > 3 119 Cs 0.50000000000000 0.00000000000000 0.61580239910809 132.905 > 3 120 Cs 0.83333333333333 0.00000000000000 0.61580239910809 132.905 > 3 121 Cs 0.16666666666667 0.33333333333333 0.61580239910809 132.905 > 3 122 Cs 0.50000000000000 0.33333333333333 0.61580239910809 132.905 > 3 123 Cs 0.83333333333333 0.33333333333333 0.61580239910809 132.905 > 3 124 Cs 0.16666666666667 0.66666666666667 0.61580239910809 132.905 > 3 125 Cs 0.50000000000000 0.66666666666667 0.61580239910809 132.905 > 3 126 Cs 0.83333333333333 0.66666666666667 0.61580239910809 132.905 > 3 127 Cs 0.16666666666667 0.00000000000000 0.38419760089191 132.905 > 4 128 Cs 0.50000000000000 0.00000000000000 0.38419760089191 132.905 > 4 129 Cs 0.83333333333333 0.00000000000000 0.38419760089191 132.905 > 4 130 Cs 0.16666666666667 0.33333333333333 0.38419760089191 132.905 > 4 131 Cs 0.50000000000000 0.33333333333333 0.38419760089191 132.905 > 4 132 Cs 0.83333333333333 0.33333333333333 0.38419760089191 132.905 > 4 133 Cs 0.16666666666667 0.66666666666667 0.38419760089191 132.905 > 4 134 Cs 0.50000000000000 0.66666666666667 0.38419760089191 132.905 > 4 135 Cs 0.83333333333333 0.66666666666667 0.38419760089191 132.905 > 4 136 Cs 0.16666666666667 0.00000000000000 0.88419760089191 132.905 > 4 137 Cs 0.50000000000000 0.00000000000000 0.88419760089191 132.905 > 4 138 Cs 0.83333333333333 0.00000000000000 0.88419760089191 132.905 > 4 139 Cs 0.16666666666667 0.33333333333333 0.88419760089191 132.905 > 4 140 Cs 0.50000000000000 0.33333333333333 0.88419760089191 132.905 > 4 141 Cs 0.83333333333333 0.33333333333333 0.88419760089191 132.905 > 4 142 Cs 0.16666666666667 0.66666666666667 0.88419760089191 132.905 > 4 143 Cs 0.50000000000000 0.66666666666667 0.88419760089191 132.905 > 4 144 Cs 0.83333333333333 0.66666666666667 0.88419760089191 132.905 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1104543 0.0000000 0.0000000 0.0000000 3.3488496 0.0000000 0.0000000 0.0000000 3.1362280 -------------------------- Born effective charges -------------------------- 1 S -1.2732116 0.0000000 0.0000000 0.0000000 -1.1267852 0.0000000 0.0000000 0.0000000 -1.1730343 2 S -1.2732116 0.0000000 0.0000000 0.0000000 -1.1267852 0.0000000 0.0000000 0.0000000 -1.1730343 3 Cs 1.2732116 0.0000000 0.0000000 0.0000000 1.1267852 0.0000000 0.0000000 0.0000000 1.1730343 4 Cs 1.2732116 0.0000000 0.0000000 0.0000000 1.1267852 0.0000000 0.0000000 0.0000000 1.1730343 ---------------------------------------------------------------------------- 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): 0.009 Solver_block: 80 / 80 - Time: 0.361 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.373 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 3540/3540 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 418 Number of blocks in projector: 418 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 82 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 82 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 82 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 50 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 46 Use standard eigh solver. Tree of FC basis block matrices: - (418, 412), data: False |-- (46, 46), data: True |-- (50, 50), data: True |-- (76, 76), data: True |-- (82, 80), data: True |-- (82, 80), data: True |-- (82, 80), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:58:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:58:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [-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 -2.561314045000000 3.627289705000000 4.402301085000001 b 2.561314045000000 -3.627289705000000 4.402301085000001 c 2.561314045000000 3.627289705000000 -4.402301085000001 Atomic positions (fractional): 1 S 0.14497784807551 0.00000000000000 0.14497784807551 32.065 2 S 0.85502215192449 0.00000000000000 0.85502215192449 32.065 3 Cs 0.23160479821618 0.73160479821618 0.50000000000000 132.905 4 Cs 0.76839520178382 0.26839520178382 0.50000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.367884270000001 0.000000000000000 0.000000000000000 b 0.000000000000000 21.763738230000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.609204340000005 Atomic positions (fractional): 1 S 0.00000000000000 0.04832594935850 0.00000000000000 32.065 > 1 2 S 0.33333333333333 0.04832594935850 0.00000000000000 32.065 > 1 3 S 0.66666666666667 0.04832594935850 0.00000000000000 32.065 > 1 4 S 0.00000000000000 0.38165928269184 0.00000000000000 32.065 > 1 5 S 0.33333333333333 0.38165928269184 0.00000000000000 32.065 > 1 6 S 0.66666666666667 0.38165928269184 0.00000000000000 32.065 > 1 7 S 0.00000000000000 0.71499261602517 0.00000000000000 32.065 > 1 8 S 0.33333333333333 0.71499261602517 0.00000000000000 32.065 > 1 9 S 0.66666666666667 0.71499261602517 0.00000000000000 32.065 > 1 10 S 0.00000000000000 0.04832594935850 0.50000000000000 32.065 > 1 11 S 0.33333333333333 0.04832594935850 0.50000000000000 32.065 > 1 12 S 0.66666666666667 0.04832594935850 0.50000000000000 32.065 > 1 13 S 0.00000000000000 0.38165928269184 0.50000000000000 32.065 > 1 14 S 0.33333333333333 0.38165928269184 0.50000000000000 32.065 > 1 15 S 0.66666666666667 0.38165928269184 0.50000000000000 32.065 > 1 16 S 0.00000000000000 0.71499261602517 0.50000000000000 32.065 > 1 17 S 0.33333333333333 0.71499261602517 0.50000000000000 32.065 > 1 18 S 0.66666666666667 0.71499261602517 0.50000000000000 32.065 > 1 19 S 0.00000000000000 0.28500738397483 0.00000000000000 32.065 > 19 20 S 0.33333333333333 0.28500738397483 0.00000000000000 32.065 > 19 21 S 0.66666666666667 0.28500738397483 0.00000000000000 32.065 > 19 22 S 0.00000000000000 0.61834071730816 0.00000000000000 32.065 > 19 23 S 0.33333333333333 0.61834071730816 0.00000000000000 32.065 > 19 24 S 0.66666666666667 0.61834071730816 0.00000000000000 32.065 > 19 25 S 0.00000000000000 0.95167405064150 0.00000000000000 32.065 > 19 26 S 0.33333333333333 0.95167405064150 0.00000000000000 32.065 > 19 27 S 0.66666666666667 0.95167405064150 0.00000000000000 32.065 > 19 28 S 0.00000000000000 0.28500738397483 0.50000000000000 32.065 > 19 29 S 0.33333333333333 0.28500738397483 0.50000000000000 32.065 > 19 30 S 0.66666666666667 0.28500738397483 0.50000000000000 32.065 > 19 31 S 0.00000000000000 0.61834071730816 0.50000000000000 32.065 > 19 32 S 0.33333333333333 0.61834071730816 0.50000000000000 32.065 > 19 33 S 0.66666666666667 0.61834071730816 0.50000000000000 32.065 > 19 34 S 0.00000000000000 0.95167405064150 0.50000000000000 32.065 > 19 35 S 0.33333333333333 0.95167405064150 0.50000000000000 32.065 > 19 36 S 0.66666666666667 0.95167405064150 0.50000000000000 32.065 > 19 37 S 0.16666666666667 0.21499261602517 0.25000000000000 32.065 > 1 38 S 0.50000000000000 0.21499261602517 0.25000000000000 32.065 > 1 39 S 0.83333333333333 0.21499261602517 0.25000000000000 32.065 > 1 40 S 0.16666666666667 0.54832594935850 0.25000000000000 32.065 > 1 41 S 0.50000000000000 0.54832594935850 0.25000000000000 32.065 > 1 42 S 0.83333333333333 0.54832594935850 0.25000000000000 32.065 > 1 43 S 0.16666666666667 0.88165928269184 0.25000000000000 32.065 > 1 44 S 0.50000000000000 0.88165928269184 0.25000000000000 32.065 > 1 45 S 0.83333333333333 0.88165928269184 0.25000000000000 32.065 > 1 46 S 0.16666666666667 0.21499261602517 0.75000000000000 32.065 > 1 47 S 0.50000000000000 0.21499261602517 0.75000000000000 32.065 > 1 48 S 0.83333333333333 0.21499261602517 0.75000000000000 32.065 > 1 49 S 0.16666666666667 0.54832594935850 0.75000000000000 32.065 > 1 50 S 0.50000000000000 0.54832594935850 0.75000000000000 32.065 > 1 51 S 0.83333333333333 0.54832594935850 0.75000000000000 32.065 > 1 52 S 0.16666666666667 0.88165928269184 0.75000000000000 32.065 > 1 53 S 0.50000000000000 0.88165928269184 0.75000000000000 32.065 > 1 54 S 0.83333333333333 0.88165928269184 0.75000000000000 32.065 > 1 55 S 0.16666666666667 0.11834071730816 0.25000000000000 32.065 > 19 56 S 0.50000000000000 0.11834071730816 0.25000000000000 32.065 > 19 57 S 0.83333333333333 0.11834071730816 0.25000000000000 32.065 > 19 58 S 0.16666666666667 0.45167405064150 0.25000000000000 32.065 > 19 59 S 0.50000000000000 0.45167405064150 0.25000000000000 32.065 > 19 60 S 0.83333333333333 0.45167405064150 0.25000000000000 32.065 > 19 61 S 0.16666666666667 0.78500738397483 0.25000000000000 32.065 > 19 62 S 0.50000000000000 0.78500738397483 0.25000000000000 32.065 > 19 63 S 0.83333333333333 0.78500738397483 0.25000000000000 32.065 > 19 64 S 0.16666666666667 0.11834071730816 0.75000000000000 32.065 > 19 65 S 0.50000000000000 0.11834071730816 0.75000000000000 32.065 > 19 66 S 0.83333333333333 0.11834071730816 0.75000000000000 32.065 > 19 67 S 0.16666666666667 0.45167405064150 0.75000000000000 32.065 > 19 68 S 0.50000000000000 0.45167405064150 0.75000000000000 32.065 > 19 69 S 0.83333333333333 0.45167405064150 0.75000000000000 32.065 > 19 70 S 0.16666666666667 0.78500738397483 0.75000000000000 32.065 > 19 71 S 0.50000000000000 0.78500738397483 0.75000000000000 32.065 > 19 72 S 0.83333333333333 0.78500738397483 0.75000000000000 32.065 > 19 73 Cs 0.00000000000000 0.16666666666667 0.36580239910809 132.905 > 73 74 Cs 0.33333333333333 0.16666666666667 0.36580239910809 132.905 > 73 75 Cs 0.66666666666667 0.16666666666667 0.36580239910809 132.905 > 73 76 Cs 0.00000000000000 0.50000000000000 0.36580239910809 132.905 > 73 77 Cs 0.33333333333333 0.50000000000000 0.36580239910809 132.905 > 73 78 Cs 0.66666666666667 0.50000000000000 0.36580239910809 132.905 > 73 79 Cs 0.00000000000000 0.83333333333333 0.36580239910809 132.905 > 73 80 Cs 0.33333333333333 0.83333333333333 0.36580239910809 132.905 > 73 81 Cs 0.66666666666667 0.83333333333333 0.36580239910809 132.905 > 73 82 Cs 0.00000000000000 0.16666666666667 0.86580239910809 132.905 > 73 83 Cs 0.33333333333333 0.16666666666667 0.86580239910809 132.905 > 73 84 Cs 0.66666666666667 0.16666666666667 0.86580239910809 132.905 > 73 85 Cs 0.00000000000000 0.50000000000000 0.86580239910809 132.905 > 73 86 Cs 0.33333333333333 0.50000000000000 0.86580239910809 132.905 > 73 87 Cs 0.66666666666667 0.50000000000000 0.86580239910809 132.905 > 73 88 Cs 0.00000000000000 0.83333333333333 0.86580239910809 132.905 > 73 89 Cs 0.33333333333333 0.83333333333333 0.86580239910809 132.905 > 73 90 Cs 0.66666666666667 0.83333333333333 0.86580239910809 132.905 > 73 91 Cs 0.00000000000000 0.16666666666667 0.13419760089191 132.905 > 91 92 Cs 0.33333333333333 0.16666666666667 0.13419760089191 132.905 > 91 93 Cs 0.66666666666667 0.16666666666667 0.13419760089191 132.905 > 91 94 Cs 0.00000000000000 0.50000000000000 0.13419760089191 132.905 > 91 95 Cs 0.33333333333333 0.50000000000000 0.13419760089191 132.905 > 91 96 Cs 0.66666666666667 0.50000000000000 0.13419760089191 132.905 > 91 97 Cs 0.00000000000000 0.83333333333333 0.13419760089191 132.905 > 91 98 Cs 0.33333333333333 0.83333333333333 0.13419760089191 132.905 > 91 99 Cs 0.66666666666667 0.83333333333333 0.13419760089191 132.905 > 91 100 Cs 0.00000000000000 0.16666666666667 0.63419760089191 132.905 > 91 101 Cs 0.33333333333333 0.16666666666667 0.63419760089191 132.905 > 91 102 Cs 0.66666666666667 0.16666666666667 0.63419760089191 132.905 > 91 103 Cs 0.00000000000000 0.50000000000000 0.63419760089191 132.905 > 91 104 Cs 0.33333333333333 0.50000000000000 0.63419760089191 132.905 > 91 105 Cs 0.66666666666667 0.50000000000000 0.63419760089191 132.905 > 91 106 Cs 0.00000000000000 0.83333333333333 0.63419760089191 132.905 > 91 107 Cs 0.33333333333333 0.83333333333333 0.63419760089191 132.905 > 91 108 Cs 0.66666666666667 0.83333333333333 0.63419760089191 132.905 > 91 109 Cs 0.16666666666667 0.00000000000000 0.11580239910809 132.905 > 73 110 Cs 0.50000000000000 0.00000000000000 0.11580239910809 132.905 > 73 111 Cs 0.83333333333333 0.00000000000000 0.11580239910809 132.905 > 73 112 Cs 0.16666666666667 0.33333333333333 0.11580239910809 132.905 > 73 113 Cs 0.50000000000000 0.33333333333333 0.11580239910809 132.905 > 73 114 Cs 0.83333333333333 0.33333333333333 0.11580239910809 132.905 > 73 115 Cs 0.16666666666667 0.66666666666667 0.11580239910809 132.905 > 73 116 Cs 0.50000000000000 0.66666666666667 0.11580239910809 132.905 > 73 117 Cs 0.83333333333333 0.66666666666667 0.11580239910809 132.905 > 73 118 Cs 0.16666666666667 0.00000000000000 0.61580239910809 132.905 > 73 119 Cs 0.50000000000000 0.00000000000000 0.61580239910809 132.905 > 73 120 Cs 0.83333333333333 0.00000000000000 0.61580239910809 132.905 > 73 121 Cs 0.16666666666667 0.33333333333333 0.61580239910809 132.905 > 73 122 Cs 0.50000000000000 0.33333333333333 0.61580239910809 132.905 > 73 123 Cs 0.83333333333333 0.33333333333333 0.61580239910809 132.905 > 73 124 Cs 0.16666666666667 0.66666666666667 0.61580239910809 132.905 > 73 125 Cs 0.50000000000000 0.66666666666667 0.61580239910809 132.905 > 73 126 Cs 0.83333333333333 0.66666666666667 0.61580239910809 132.905 > 73 127 Cs 0.16666666666667 0.00000000000000 0.38419760089191 132.905 > 91 128 Cs 0.50000000000000 0.00000000000000 0.38419760089191 132.905 > 91 129 Cs 0.83333333333333 0.00000000000000 0.38419760089191 132.905 > 91 130 Cs 0.16666666666667 0.33333333333333 0.38419760089191 132.905 > 91 131 Cs 0.50000000000000 0.33333333333333 0.38419760089191 132.905 > 91 132 Cs 0.83333333333333 0.33333333333333 0.38419760089191 132.905 > 91 133 Cs 0.16666666666667 0.66666666666667 0.38419760089191 132.905 > 91 134 Cs 0.50000000000000 0.66666666666667 0.38419760089191 132.905 > 91 135 Cs 0.83333333333333 0.66666666666667 0.38419760089191 132.905 > 91 136 Cs 0.16666666666667 0.00000000000000 0.88419760089191 132.905 > 91 137 Cs 0.50000000000000 0.00000000000000 0.88419760089191 132.905 > 91 138 Cs 0.83333333333333 0.00000000000000 0.88419760089191 132.905 > 91 139 Cs 0.16666666666667 0.33333333333333 0.88419760089191 132.905 > 91 140 Cs 0.50000000000000 0.33333333333333 0.88419760089191 132.905 > 91 141 Cs 0.83333333333333 0.33333333333333 0.88419760089191 132.905 > 91 142 Cs 0.16666666666667 0.66666666666667 0.88419760089191 132.905 > 91 143 Cs 0.50000000000000 0.66666666666667 0.88419760089191 132.905 > 91 144 Cs 0.83333333333333 0.66666666666667 0.88419760089191 132.905 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1104543 0.0000000 0.0000000 0.0000000 3.3488496 0.0000000 0.0000000 0.0000000 3.1362280 -------------------------- Born effective charges -------------------------- 1 S -1.2732116 0.0000000 0.0000000 0.0000000 -1.1267852 0.0000000 0.0000000 0.0000000 -1.1730343 2 S -1.2732116 0.0000000 0.0000000 0.0000000 -1.1267852 0.0000000 0.0000000 0.0000000 -1.1730343 3 Cs 1.2732116 0.0000000 0.0000000 0.0000000 1.1267852 0.0000000 0.0000000 0.0000000 1.1730343 4 Cs 1.2732116 0.0000000 0.0000000 0.0000000 1.1267852 0.0000000 0.0000000 0.0000000 1.1730343 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:58:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:58:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 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 -2.561314045000000 3.627289705000000 4.402301085000001 b 2.561314045000000 -3.627289705000000 4.402301085000001 c 2.561314045000000 3.627289705000000 -4.402301085000001 Atomic positions (fractional): 1 S 0.14497784807551 0.00000000000000 0.14497784807551 32.065 2 S 0.85502215192449 0.00000000000000 0.85502215192449 32.065 3 Cs 0.23160479821618 0.73160479821618 0.50000000000000 132.905 4 Cs 0.76839520178382 0.26839520178382 0.50000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.367884270000001 0.000000000000000 0.000000000000000 b 0.000000000000000 21.763738230000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.609204340000005 Atomic positions (fractional): 1 S 0.00000000000000 0.04832594935850 0.00000000000000 32.065 > 1 2 S 0.33333333333333 0.04832594935850 0.00000000000000 32.065 > 1 3 S 0.66666666666667 0.04832594935850 0.00000000000000 32.065 > 1 4 S 0.00000000000000 0.38165928269184 0.00000000000000 32.065 > 1 5 S 0.33333333333333 0.38165928269184 0.00000000000000 32.065 > 1 6 S 0.66666666666667 0.38165928269184 0.00000000000000 32.065 > 1 7 S 0.00000000000000 0.71499261602517 0.00000000000000 32.065 > 1 8 S 0.33333333333333 0.71499261602517 0.00000000000000 32.065 > 1 9 S 0.66666666666667 0.71499261602517 0.00000000000000 32.065 > 1 10 S 0.00000000000000 0.04832594935850 0.50000000000000 32.065 > 1 11 S 0.33333333333333 0.04832594935850 0.50000000000000 32.065 > 1 12 S 0.66666666666667 0.04832594935850 0.50000000000000 32.065 > 1 13 S 0.00000000000000 0.38165928269184 0.50000000000000 32.065 > 1 14 S 0.33333333333333 0.38165928269184 0.50000000000000 32.065 > 1 15 S 0.66666666666667 0.38165928269184 0.50000000000000 32.065 > 1 16 S 0.00000000000000 0.71499261602517 0.50000000000000 32.065 > 1 17 S 0.33333333333333 0.71499261602517 0.50000000000000 32.065 > 1 18 S 0.66666666666667 0.71499261602517 0.50000000000000 32.065 > 1 19 S 0.00000000000000 0.28500738397483 0.00000000000000 32.065 > 19 20 S 0.33333333333333 0.28500738397483 0.00000000000000 32.065 > 19 21 S 0.66666666666667 0.28500738397483 0.00000000000000 32.065 > 19 22 S 0.00000000000000 0.61834071730816 0.00000000000000 32.065 > 19 23 S 0.33333333333333 0.61834071730816 0.00000000000000 32.065 > 19 24 S 0.66666666666667 0.61834071730816 0.00000000000000 32.065 > 19 25 S 0.00000000000000 0.95167405064150 0.00000000000000 32.065 > 19 26 S 0.33333333333333 0.95167405064150 0.00000000000000 32.065 > 19 27 S 0.66666666666667 0.95167405064150 0.00000000000000 32.065 > 19 28 S 0.00000000000000 0.28500738397483 0.50000000000000 32.065 > 19 29 S 0.33333333333333 0.28500738397483 0.50000000000000 32.065 > 19 30 S 0.66666666666667 0.28500738397483 0.50000000000000 32.065 > 19 31 S 0.00000000000000 0.61834071730816 0.50000000000000 32.065 > 19 32 S 0.33333333333333 0.61834071730816 0.50000000000000 32.065 > 19 33 S 0.66666666666667 0.61834071730816 0.50000000000000 32.065 > 19 34 S 0.00000000000000 0.95167405064150 0.50000000000000 32.065 > 19 35 S 0.33333333333333 0.95167405064150 0.50000000000000 32.065 > 19 36 S 0.66666666666667 0.95167405064150 0.50000000000000 32.065 > 19 37 S 0.16666666666667 0.21499261602517 0.25000000000000 32.065 > 1 38 S 0.50000000000000 0.21499261602517 0.25000000000000 32.065 > 1 39 S 0.83333333333333 0.21499261602517 0.25000000000000 32.065 > 1 40 S 0.16666666666667 0.54832594935850 0.25000000000000 32.065 > 1 41 S 0.50000000000000 0.54832594935850 0.25000000000000 32.065 > 1 42 S 0.83333333333333 0.54832594935850 0.25000000000000 32.065 > 1 43 S 0.16666666666667 0.88165928269184 0.25000000000000 32.065 > 1 44 S 0.50000000000000 0.88165928269184 0.25000000000000 32.065 > 1 45 S 0.83333333333333 0.88165928269184 0.25000000000000 32.065 > 1 46 S 0.16666666666667 0.21499261602517 0.75000000000000 32.065 > 1 47 S 0.50000000000000 0.21499261602517 0.75000000000000 32.065 > 1 48 S 0.83333333333333 0.21499261602517 0.75000000000000 32.065 > 1 49 S 0.16666666666667 0.54832594935850 0.75000000000000 32.065 > 1 50 S 0.50000000000000 0.54832594935850 0.75000000000000 32.065 > 1 51 S 0.83333333333333 0.54832594935850 0.75000000000000 32.065 > 1 52 S 0.16666666666667 0.88165928269184 0.75000000000000 32.065 > 1 53 S 0.50000000000000 0.88165928269184 0.75000000000000 32.065 > 1 54 S 0.83333333333333 0.88165928269184 0.75000000000000 32.065 > 1 55 S 0.16666666666667 0.11834071730816 0.25000000000000 32.065 > 19 56 S 0.50000000000000 0.11834071730816 0.25000000000000 32.065 > 19 57 S 0.83333333333333 0.11834071730816 0.25000000000000 32.065 > 19 58 S 0.16666666666667 0.45167405064150 0.25000000000000 32.065 > 19 59 S 0.50000000000000 0.45167405064150 0.25000000000000 32.065 > 19 60 S 0.83333333333333 0.45167405064150 0.25000000000000 32.065 > 19 61 S 0.16666666666667 0.78500738397483 0.25000000000000 32.065 > 19 62 S 0.50000000000000 0.78500738397483 0.25000000000000 32.065 > 19 63 S 0.83333333333333 0.78500738397483 0.25000000000000 32.065 > 19 64 S 0.16666666666667 0.11834071730816 0.75000000000000 32.065 > 19 65 S 0.50000000000000 0.11834071730816 0.75000000000000 32.065 > 19 66 S 0.83333333333333 0.11834071730816 0.75000000000000 32.065 > 19 67 S 0.16666666666667 0.45167405064150 0.75000000000000 32.065 > 19 68 S 0.50000000000000 0.45167405064150 0.75000000000000 32.065 > 19 69 S 0.83333333333333 0.45167405064150 0.75000000000000 32.065 > 19 70 S 0.16666666666667 0.78500738397483 0.75000000000000 32.065 > 19 71 S 0.50000000000000 0.78500738397483 0.75000000000000 32.065 > 19 72 S 0.83333333333333 0.78500738397483 0.75000000000000 32.065 > 19 73 Cs 0.00000000000000 0.16666666666667 0.36580239910809 132.905 > 73 74 Cs 0.33333333333333 0.16666666666667 0.36580239910809 132.905 > 73 75 Cs 0.66666666666667 0.16666666666667 0.36580239910809 132.905 > 73 76 Cs 0.00000000000000 0.50000000000000 0.36580239910809 132.905 > 73 77 Cs 0.33333333333333 0.50000000000000 0.36580239910809 132.905 > 73 78 Cs 0.66666666666667 0.50000000000000 0.36580239910809 132.905 > 73 79 Cs 0.00000000000000 0.83333333333333 0.36580239910809 132.905 > 73 80 Cs 0.33333333333333 0.83333333333333 0.36580239910809 132.905 > 73 81 Cs 0.66666666666667 0.83333333333333 0.36580239910809 132.905 > 73 82 Cs 0.00000000000000 0.16666666666667 0.86580239910809 132.905 > 73 83 Cs 0.33333333333333 0.16666666666667 0.86580239910809 132.905 > 73 84 Cs 0.66666666666667 0.16666666666667 0.86580239910809 132.905 > 73 85 Cs 0.00000000000000 0.50000000000000 0.86580239910809 132.905 > 73 86 Cs 0.33333333333333 0.50000000000000 0.86580239910809 132.905 > 73 87 Cs 0.66666666666667 0.50000000000000 0.86580239910809 132.905 > 73 88 Cs 0.00000000000000 0.83333333333333 0.86580239910809 132.905 > 73 89 Cs 0.33333333333333 0.83333333333333 0.86580239910809 132.905 > 73 90 Cs 0.66666666666667 0.83333333333333 0.86580239910809 132.905 > 73 91 Cs 0.00000000000000 0.16666666666667 0.13419760089191 132.905 > 91 92 Cs 0.33333333333333 0.16666666666667 0.13419760089191 132.905 > 91 93 Cs 0.66666666666667 0.16666666666667 0.13419760089191 132.905 > 91 94 Cs 0.00000000000000 0.50000000000000 0.13419760089191 132.905 > 91 95 Cs 0.33333333333333 0.50000000000000 0.13419760089191 132.905 > 91 96 Cs 0.66666666666667 0.50000000000000 0.13419760089191 132.905 > 91 97 Cs 0.00000000000000 0.83333333333333 0.13419760089191 132.905 > 91 98 Cs 0.33333333333333 0.83333333333333 0.13419760089191 132.905 > 91 99 Cs 0.66666666666667 0.83333333333333 0.13419760089191 132.905 > 91 100 Cs 0.00000000000000 0.16666666666667 0.63419760089191 132.905 > 91 101 Cs 0.33333333333333 0.16666666666667 0.63419760089191 132.905 > 91 102 Cs 0.66666666666667 0.16666666666667 0.63419760089191 132.905 > 91 103 Cs 0.00000000000000 0.50000000000000 0.63419760089191 132.905 > 91 104 Cs 0.33333333333333 0.50000000000000 0.63419760089191 132.905 > 91 105 Cs 0.66666666666667 0.50000000000000 0.63419760089191 132.905 > 91 106 Cs 0.00000000000000 0.83333333333333 0.63419760089191 132.905 > 91 107 Cs 0.33333333333333 0.83333333333333 0.63419760089191 132.905 > 91 108 Cs 0.66666666666667 0.83333333333333 0.63419760089191 132.905 > 91 109 Cs 0.16666666666667 0.00000000000000 0.11580239910809 132.905 > 73 110 Cs 0.50000000000000 0.00000000000000 0.11580239910809 132.905 > 73 111 Cs 0.83333333333333 0.00000000000000 0.11580239910809 132.905 > 73 112 Cs 0.16666666666667 0.33333333333333 0.11580239910809 132.905 > 73 113 Cs 0.50000000000000 0.33333333333333 0.11580239910809 132.905 > 73 114 Cs 0.83333333333333 0.33333333333333 0.11580239910809 132.905 > 73 115 Cs 0.16666666666667 0.66666666666667 0.11580239910809 132.905 > 73 116 Cs 0.50000000000000 0.66666666666667 0.11580239910809 132.905 > 73 117 Cs 0.83333333333333 0.66666666666667 0.11580239910809 132.905 > 73 118 Cs 0.16666666666667 0.00000000000000 0.61580239910809 132.905 > 73 119 Cs 0.50000000000000 0.00000000000000 0.61580239910809 132.905 > 73 120 Cs 0.83333333333333 0.00000000000000 0.61580239910809 132.905 > 73 121 Cs 0.16666666666667 0.33333333333333 0.61580239910809 132.905 > 73 122 Cs 0.50000000000000 0.33333333333333 0.61580239910809 132.905 > 73 123 Cs 0.83333333333333 0.33333333333333 0.61580239910809 132.905 > 73 124 Cs 0.16666666666667 0.66666666666667 0.61580239910809 132.905 > 73 125 Cs 0.50000000000000 0.66666666666667 0.61580239910809 132.905 > 73 126 Cs 0.83333333333333 0.66666666666667 0.61580239910809 132.905 > 73 127 Cs 0.16666666666667 0.00000000000000 0.38419760089191 132.905 > 91 128 Cs 0.50000000000000 0.00000000000000 0.38419760089191 132.905 > 91 129 Cs 0.83333333333333 0.00000000000000 0.38419760089191 132.905 > 91 130 Cs 0.16666666666667 0.33333333333333 0.38419760089191 132.905 > 91 131 Cs 0.50000000000000 0.33333333333333 0.38419760089191 132.905 > 91 132 Cs 0.83333333333333 0.33333333333333 0.38419760089191 132.905 > 91 133 Cs 0.16666666666667 0.66666666666667 0.38419760089191 132.905 > 91 134 Cs 0.50000000000000 0.66666666666667 0.38419760089191 132.905 > 91 135 Cs 0.83333333333333 0.66666666666667 0.38419760089191 132.905 > 91 136 Cs 0.16666666666667 0.00000000000000 0.88419760089191 132.905 > 91 137 Cs 0.50000000000000 0.00000000000000 0.88419760089191 132.905 > 91 138 Cs 0.83333333333333 0.00000000000000 0.88419760089191 132.905 > 91 139 Cs 0.16666666666667 0.33333333333333 0.88419760089191 132.905 > 91 140 Cs 0.50000000000000 0.33333333333333 0.88419760089191 132.905 > 91 141 Cs 0.83333333333333 0.33333333333333 0.88419760089191 132.905 > 91 142 Cs 0.16666666666667 0.66666666666667 0.88419760089191 132.905 > 91 143 Cs 0.50000000000000 0.66666666666667 0.88419760089191 132.905 > 91 144 Cs 0.83333333333333 0.66666666666667 0.88419760089191 132.905 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1104543 0.0000000 0.0000000 0.0000000 3.3488496 0.0000000 0.0000000 0.0000000 3.1362280 -------------------------- Born effective charges -------------------------- 1 S -1.2732116 0.0000000 0.0000000 0.0000000 -1.1267852 0.0000000 0.0000000 0.0000000 -1.1730343 2 S -1.2732116 0.0000000 0.0000000 0.0000000 -1.1267852 0.0000000 0.0000000 0.0000000 -1.1730343 3 Cs 1.2732116 0.0000000 0.0000000 0.0000000 1.1267852 0.0000000 0.0000000 0.0000000 1.1730343 4 Cs 1.2732116 0.0000000 0.0000000 0.0000000 1.1267852 0.0000000 0.0000000 0.0000000 1.1730343 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 2 420 ] Grid generation matrix: [ 0 10 10 ] [ 7 0 7 ] [ 6 6 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.76, Number of G-points: 309, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/156) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 3.292 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.683 ( 0.000 0.000 0.000) 0.000 4.093 ( 0.000 0.000 0.000) 0.000 14.479 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/156) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 0.000 -0.000 0.000) 0.000 1.287 ( 0.000 -0.000 0.000) 0.000 1.520 ( 0.000 -0.000 0.000) 0.000 1.701 ( 0.000 -0.000 0.000) 0.000 1.745 ( 0.000 0.000 -0.000) 0.000 2.205 ( 0.000 -0.000 0.000) 0.000 3.072 ( 0.000 -0.000 0.000) 0.000 3.246 ( 0.000 -0.000 0.000) 0.000 3.451 ( 0.000 -0.000 0.000) 0.000 4.190 ( 0.000 -0.000 0.000) 0.000 4.250 ( 0.000 -0.000 0.000) 0.000 14.440 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 3 (3/156) ======================= q-point: (-0.43 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 13.514 -2.874 -2.439) 14.030 0.679 ( 5.454 -8.464 2.796) 10.450 1.563 ( -1.661 2.241 -3.311) 4.329 1.585 ( -3.532 -9.412 -1.581) 10.177 1.796 ( 4.464 -0.509 -3.575) 5.741 2.018 ( -1.007 -3.479 -1.015) 3.761 3.229 ( 1.011 1.521 0.584) 1.917 3.356 ( -2.588 0.288 6.517) 7.018 3.726 ( 2.546 -1.879 -1.123) 3.358 4.030 ( -1.234 8.890 1.860) 9.166 4.188 ( 1.103 -0.711 -0.298) 1.346 14.463 ( -0.249 0.105 0.069) 0.279 ======================= Grid point 4 (4/156) ======================= q-point: ( 0.57 -0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( -5.553 4.328 -1.344) 7.168 1.386 ( -4.195 6.806 1.082) 8.068 1.445 ( -2.175 0.576 -0.442) 2.293 1.524 ( 6.194 -1.549 -1.172) 6.492 1.696 ( 7.759 -0.300 5.115) 9.298 2.180 ( -4.571 2.021 -0.171) 5.001 3.160 ( 1.927 -2.128 0.852) 2.995 3.307 ( -1.960 -2.000 0.402) 2.829 3.463 ( 4.182 1.990 -0.003) 4.631 4.202 ( -4.433 -2.487 -1.874) 5.418 4.268 ( 0.188 -1.038 -0.693) 1.262 14.443 ( 0.105 -0.129 0.010) 0.167 ======================= Grid point 5 (5/156) ======================= q-point: ( 0.14 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 6.839 -0.239 10.257) 12.330 0.786 ( 9.524 5.908 10.034) 15.043 1.170 ( 11.600 6.211 8.981) 15.931 1.637 ( -0.618 -2.102 4.441) 4.952 1.859 ( -0.042 1.334 0.609) 1.467 1.925 ( 1.667 -1.371 1.320) 2.530 3.217 ( -2.028 3.461 -3.874) 5.577 3.259 ( 0.207 0.751 -2.350) 2.476 3.654 ( -4.056 -0.148 3.794) 5.556 4.177 ( 1.724 0.648 1.055) 2.122 4.440 ( -1.828 -7.271 -10.380) 12.805 14.460 ( -0.377 -0.097 -0.293) 0.487 ======================= Grid point 6 (6/156) ======================= q-point: ( 0.14 -0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( -12.970 3.301 -3.570) 13.852 0.768 ( -9.991 6.402 -7.141) 13.849 1.350 ( -14.824 5.187 -3.305) 16.049 1.576 ( -0.174 -1.745 -1.618) 2.386 1.788 ( 2.689 0.286 -3.046) 4.073 1.951 ( -2.505 -2.219 -0.035) 3.347 3.212 ( 3.491 2.853 1.544) 4.766 3.297 ( -0.118 0.581 1.043) 1.200 3.495 ( 3.853 -0.178 -2.474) 4.582 4.198 ( -1.853 0.655 -0.482) 2.023 4.570 ( 4.826 -5.337 7.321) 10.265 14.455 ( 0.463 -0.108 0.126) 0.492 ======================= Grid point 7 (7/156) ======================= q-point: (-0.29 0.29 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 10.937 -7.821 0.000) 13.446 0.852 ( 8.730 -9.429 0.000) 12.850 1.488 ( 10.651 -9.305 0.000) 14.143 1.521 ( -0.108 2.489 -0.000) 2.491 1.747 ( -2.575 0.365 -0.000) 2.601 1.917 ( 2.852 0.464 0.000) 2.890 3.274 ( -5.292 -1.401 -0.000) 5.475 3.313 ( 0.795 0.022 0.000) 0.795 3.476 ( -3.605 -0.749 -0.000) 3.682 4.205 ( 1.209 -0.432 0.000) 1.284 4.500 ( -1.141 8.146 -0.000) 8.226 14.454 ( -0.396 0.147 -0.000) 0.423 ======================= Grid point 8 (8/156) ======================= q-point: (-0.29 -0.21 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -6.115 1.317 -8.341) 10.426 1.011 ( -14.278 0.113 -7.445) 16.103 1.395 ( -1.053 -5.256 -0.606) 5.395 1.647 ( 2.617 3.395 -3.189) 5.343 1.899 ( -1.006 -1.632 0.098) 1.920 2.004 ( -1.378 -1.923 -5.418) 5.912 3.202 ( -0.047 -2.625 3.378) 4.278 3.242 ( -0.034 -1.736 1.768) 2.478 3.729 ( 3.195 -1.327 -3.462) 4.895 4.086 ( 0.163 8.049 8.135) 11.445 4.217 ( -0.918 0.117 -0.597) 1.101 14.454 ( 0.321 -0.063 0.216) 0.392 ======================= Grid point 9 (9/156) ======================= q-point: ( 0.28 0.39 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 2.499 1.011 5.431) 6.063 1.394 ( 3.179 0.961 2.735) 4.302 1.519 ( -1.133 -3.420 0.311) 3.616 1.545 ( 0.432 -2.117 -1.978) 2.930 1.785 ( -6.228 -0.107 -2.835) 6.843 2.174 ( 2.440 0.442 1.463) 2.879 3.133 ( -0.083 2.953 -1.589) 3.355 3.273 ( 1.725 2.365 -0.780) 3.029 3.499 ( -5.662 -1.866 0.602) 5.992 4.129 ( 4.688 0.772 0.175) 4.754 4.259 ( 0.272 0.114 0.285) 0.410 14.442 ( -0.094 0.086 -0.075) 0.147 ======================= Grid point 10 (10/156) ======================= q-point: ( 0.28 -0.11 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( -8.203 7.985 1.790) 11.586 0.524 ( -10.486 8.975 0.321) 13.807 1.140 ( -3.337 19.667 9.925) 22.281 1.539 ( 0.178 -0.702 2.727) 2.821 1.773 ( -1.734 -1.321 0.954) 2.379 1.965 ( 2.620 2.319 -0.896) 3.612 3.275 ( -0.498 -1.140 -1.010) 1.602 3.462 ( 5.677 2.751 -6.207) 8.850 3.665 ( 2.507 1.166 2.535) 3.751 4.155 ( -1.281 1.577 0.340) 2.060 4.296 ( -6.969 -13.242 -1.463) 15.035 14.468 ( 0.315 -0.168 -0.181) 0.401 ======================= Grid point 11 (11/156) ======================= q-point: (-0.15 0.49 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 6.032 -2.147 -3.911) 7.502 1.317 ( 8.628 -4.468 1.978) 9.916 1.511 ( -2.249 2.002 -1.068) 3.195 1.654 ( -3.423 1.129 2.540) 4.410 1.732 ( 2.415 1.715 1.014) 3.131 2.169 ( 2.902 0.288 2.028) 3.552 3.097 ( -1.372 -2.229 0.241) 2.628 3.263 ( -1.106 -1.361 -0.235) 1.770 3.447 ( 1.549 0.505 -0.052) 1.630 4.216 ( -4.404 0.672 -2.925) 5.330 4.258 ( -0.238 -0.425 -0.494) 0.694 14.441 ( -0.125 -0.025 -0.008) 0.127 ======================= Grid point 12 (12/156) ======================= q-point: (-0.15 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.155 ( -0.000 -5.259 -3.568) 6.355 0.273 ( -0.000 -5.776 -8.824) 10.546 0.705 ( -0.000 -19.178 -16.946) 25.592 1.531 ( -0.000 -0.805 -4.747) 4.815 1.773 ( 0.000 0.716 0.476) 0.860 1.961 ( 0.000 -0.990 1.825) 2.077 3.285 ( 0.000 0.320 1.612) 1.644 3.434 ( 0.000 -8.463 9.648) 12.834 3.683 ( 0.000 -0.041 0.059) 0.072 4.115 ( -0.000 -1.065 -0.919) 1.406 4.457 ( 0.000 14.498 -6.905) 16.059 14.475 ( 0.000 0.140 0.291) 0.323 ======================= Grid point 13 (13/156) ======================= q-point: ( 0.41 -0.41 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( -8.579 5.733 -0.000) 10.319 1.196 ( -7.856 8.805 -0.000) 11.800 1.467 ( -0.074 -1.762 0.000) 1.764 1.594 ( 4.859 -1.925 0.000) 5.226 1.652 ( 5.527 -1.202 0.000) 5.656 2.109 ( -8.158 4.521 -0.000) 9.327 3.183 ( 3.665 -0.876 0.000) 3.768 3.330 ( -1.247 -0.515 -0.000) 1.349 3.431 ( 2.718 1.020 0.000) 2.903 4.226 ( -1.424 0.014 -0.000) 1.424 4.356 ( 1.227 -4.449 0.000) 4.615 14.445 ( 0.202 -0.096 0.000) 0.224 ======================= Grid point 14 (14/156) ======================= q-point: ( 0.41 0.09 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 14.868 1.437 0.515) 14.947 0.712 ( 4.140 -3.480 6.705) 8.615 1.554 ( -2.754 5.756 -2.858) 6.992 1.644 ( -3.833 -2.986 3.679) 6.094 1.843 ( 4.882 -0.146 1.051) 4.996 2.056 ( -0.735 2.034 2.028) 2.964 3.212 ( 1.142 0.740 -1.419) 1.966 3.278 ( -0.726 0.287 -0.663) 1.025 3.744 ( 5.692 1.437 0.672) 5.909 3.986 ( -5.925 -5.287 -2.582) 8.350 4.194 ( 1.141 0.005 0.352) 1.194 14.461 ( -0.232 0.060 -0.086) 0.255 ======================= Grid point 15 (15/156) ======================= q-point: (-0.02 -0.32 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -5.794 0.000 -8.700) 10.453 0.859 ( -10.164 0.000 -9.737) 14.075 1.415 ( -14.123 0.000 -6.267) 15.451 1.642 ( 1.610 0.000 -2.826) 3.252 1.819 ( 1.977 0.000 -0.584) 2.061 1.987 ( -2.937 0.000 -1.598) 3.343 3.139 ( 1.886 -0.000 2.456) 3.096 3.259 ( -0.352 -0.000 2.058) 2.088 3.561 ( 5.343 0.000 -3.755) 6.531 4.204 ( -1.701 0.000 -0.906) 1.928 4.439 ( 4.587 -0.000 11.109) 12.019 14.453 ( 0.427 -0.000 0.255) 0.497 ======================= Grid point 16 (16/156) ======================= q-point: (-0.02 0.18 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 7.255 -0.000 11.347) 13.468 0.475 ( 10.334 -0.000 8.548) 13.411 0.938 ( 19.792 -0.000 6.594) 20.862 1.569 ( 1.730 -0.000 3.692) 4.077 1.820 ( -0.846 -0.000 2.450) 2.592 1.958 ( 0.570 0.000 -1.105) 1.243 3.225 ( -2.127 0.000 -1.948) 2.885 3.291 ( 0.048 0.000 -1.442) 1.443 3.578 ( -4.169 -0.000 4.109) 5.854 4.149 ( 2.003 -0.000 0.826) 2.167 4.729 ( -3.573 0.000 -10.050) 10.666 14.466 ( -0.472 0.000 -0.210) 0.516 ======================= Grid point 17 (17/156) ======================= q-point: ( 0.55 -0.22 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -6.391 5.722 -5.025) 9.942 1.057 ( -14.648 5.118 -2.696) 15.748 1.446 ( 2.111 -3.447 2.149) 4.578 1.648 ( 3.193 3.226 -3.488) 5.724 1.885 ( -1.769 1.126 2.663) 3.389 2.068 ( -0.021 2.529 0.418) 2.563 3.216 ( -1.467 -2.671 0.763) 3.142 3.282 ( 1.858 -2.477 -1.724) 3.544 3.771 ( 8.934 4.341 3.160) 10.424 3.917 ( -7.854 -4.882 -2.691) 9.631 4.225 ( -1.275 0.475 -0.397) 1.418 14.454 ( 0.333 -0.179 0.092) 0.389 ======================= Grid point 18 (18/156) ======================= q-point: (-0.45 0.28 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 9.013 -8.019 1.052) 12.110 1.105 ( 7.055 -9.107 -4.671) 12.431 1.468 ( -0.354 2.824 0.124) 2.849 1.601 ( 0.257 -3.765 3.121) 4.897 1.799 ( -2.172 -0.670 -4.546) 5.083 1.972 ( 4.960 -4.402 -2.127) 6.965 3.263 ( -3.891 1.261 0.926) 4.194 3.304 ( 1.052 0.939 -0.138) 1.417 3.518 ( -5.429 -1.946 -1.330) 5.919 4.201 ( 1.313 2.305 0.305) 2.670 4.300 ( 2.776 5.272 4.087) 7.225 14.450 ( -0.322 0.161 0.019) 0.360 ======================= Grid point 19 (19/156) ======================= q-point: ( 0.12 -0.12 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.262 ( -3.482 11.967 -0.000) 12.463 0.317 ( -10.055 7.482 -0.000) 12.534 0.631 ( -14.608 17.275 -0.000) 22.624 1.499 ( -1.422 1.101 -0.000) 1.798 1.782 ( -0.336 -0.696 0.000) 0.773 1.949 ( 1.834 -0.086 0.000) 1.836 3.301 ( -0.128 -0.427 0.000) 0.446 3.439 ( 9.820 8.813 -0.000) 13.194 3.593 ( 2.230 0.741 0.000) 2.350 4.119 ( -1.328 1.272 -0.000) 1.839 4.619 ( -12.759 -18.601 0.000) 22.557 14.474 ( 0.348 -0.170 0.000) 0.387 ======================= Grid point 20 (20/156) ======================= q-point: ( 0.12 0.38 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 2.511 2.194 5.979) 6.846 1.247 ( 6.647 3.995 6.687) 10.240 1.569 ( -4.390 -2.169 -0.170) 4.899 1.623 ( 4.126 -1.613 -1.227) 4.597 1.794 ( -3.341 0.516 0.613) 3.436 2.133 ( 5.079 -0.522 2.997) 5.920 3.105 ( -0.533 2.586 -1.453) 3.014 3.252 ( 0.842 1.453 -1.178) 2.052 3.501 ( -5.218 -0.785 1.867) 5.597 4.187 ( -0.361 -1.112 -5.383) 5.509 4.246 ( 0.760 0.338 0.411) 0.927 14.443 ( -0.183 0.020 -0.132) 0.227 ======================= Grid point 21 (21/156) ======================= q-point: (-0.31 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( -0.000 -4.479 -4.035) 6.029 0.537 ( -0.000 -2.516 -9.408) 9.739 1.334 ( -0.000 -16.372 -9.175) 18.767 1.637 ( -0.000 1.026 -6.926) 7.002 1.744 ( 0.000 0.872 0.720) 1.131 1.968 ( -0.000 -2.638 0.161) 2.643 3.238 ( 0.000 0.359 2.322) 2.349 3.372 ( 0.000 -2.113 7.791) 8.072 3.682 ( 0.000 -0.018 0.124) 0.125 4.155 ( -0.000 -0.965 -0.915) 1.330 4.250 ( 0.000 11.734 0.288) 11.738 14.467 ( 0.000 0.046 0.260) 0.264 ======================= Grid point 22 (22/156) ======================= q-point: (-0.31 0.48 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 7.870 -2.460 -2.830) 8.718 1.337 ( 11.246 -2.254 3.772) 12.074 1.488 ( -1.071 1.969 -1.064) 2.481 1.583 ( -3.770 2.434 1.042) 4.606 1.637 ( -0.681 3.148 3.090) 4.464 2.167 ( 4.104 -2.533 0.440) 4.843 3.129 ( -1.962 -1.530 0.653) 2.573 3.302 ( -1.561 -1.961 -0.137) 2.510 3.431 ( 1.875 1.010 0.058) 2.131 4.243 ( -0.132 -0.030 -0.623) 0.637 4.291 ( -5.302 0.380 -2.402) 5.833 14.442 ( -0.154 -0.047 -0.012) 0.162 ======================= Grid point 23 (23/156) ======================= q-point: ( 0.26 0.07 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 11.244 4.765 2.811) 12.531 0.569 ( 8.988 0.892 9.746) 13.287 1.323 ( -0.460 15.266 7.797) 17.148 1.613 ( -1.589 -2.039 4.804) 5.456 1.801 ( 4.266 -0.630 1.995) 4.751 1.954 ( -1.280 2.677 0.279) 2.980 3.245 ( 0.650 -0.139 -2.220) 2.317 3.342 ( -2.600 2.007 -6.022) 6.860 3.701 ( 0.460 0.755 1.238) 1.522 4.161 ( 0.850 0.173 0.157) 0.882 4.250 ( 0.187 -11.003 -3.194) 11.459 14.464 ( -0.244 -0.055 -0.228) 0.338 ======================= Grid point 24 (24/156) ======================= q-point: ( 0.26 -0.43 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -10.657 4.962 -0.792) 11.782 1.097 ( -11.361 5.499 -5.116) 13.620 1.511 ( 1.067 -2.783 0.127) 2.983 1.595 ( -2.150 -0.179 0.473) 2.209 1.715 ( 5.101 -0.338 -3.390) 6.134 2.044 ( -7.590 2.411 -1.257) 8.062 3.183 ( 3.470 1.225 0.087) 3.681 3.318 ( 0.037 1.287 0.442) 1.361 3.431 ( 1.852 -0.387 -0.744) 2.033 4.230 ( -0.922 -0.099 -0.249) 0.960 4.390 ( 4.068 -3.407 4.761) 7.129 14.446 ( 0.298 -0.039 0.052) 0.305 ======================= Grid point 25 (25/156) ======================= q-point: (-0.17 0.17 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 10.379 -7.764 0.000) 12.961 0.493 ( 9.195 -8.951 0.000) 12.832 0.978 ( 18.802 -9.843 0.000) 21.222 1.532 ( 1.790 0.151 0.000) 1.796 1.782 ( -0.554 0.450 -0.000) 0.713 1.933 ( 0.094 2.364 -0.000) 2.366 3.305 ( 0.194 0.079 0.000) 0.210 3.311 ( -4.787 -5.112 0.000) 7.004 3.535 ( -3.415 -0.430 -0.000) 3.442 4.153 ( 2.001 -1.152 0.000) 2.309 4.713 ( -0.704 11.033 -0.000) 11.056 14.466 ( -0.456 0.203 -0.000) 0.499 ======================= Grid point 26 (26/156) ======================= q-point: (-0.17 -0.33 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -4.948 1.192 -9.850) 11.087 1.125 ( -5.899 -5.295 -9.414) 12.307 1.489 ( -8.909 1.148 -1.444) 9.098 1.658 ( 3.589 2.906 -1.822) 4.964 1.838 ( 1.283 -2.322 0.173) 2.659 2.040 ( -3.725 -0.143 -4.104) 5.544 3.121 ( 1.051 -2.883 2.755) 4.124 3.230 ( -1.312 -1.372 2.227) 2.926 3.625 ( 6.589 0.760 -3.646) 7.569 4.196 ( 0.494 3.082 9.049) 9.572 4.229 ( -0.634 -0.263 -0.474) 0.834 14.447 ( 0.302 -0.012 0.249) 0.391 ======================= Grid point 27 (27/156) ======================= q-point: (-0.60 0.27 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 8.749 -3.980 3.532) 10.241 1.305 ( 9.706 -4.566 0.190) 10.728 1.413 ( -1.247 1.695 -0.684) 2.212 1.580 ( -3.569 -1.611 2.574) 4.686 1.885 ( -2.502 -0.215 -2.587) 3.606 2.094 ( 3.115 -2.500 -0.389) 4.013 3.214 ( -1.600 2.713 -0.433) 3.179 3.281 ( 1.697 1.842 -0.565) 2.567 3.593 ( -8.445 -2.537 -1.074) 8.883 4.060 ( 6.219 3.435 1.902) 7.354 4.248 ( 0.983 -0.207 0.446) 1.099 14.448 ( -0.287 0.135 -0.065) 0.324 ======================= Grid point 28 (28/156) ======================= q-point: ( 0.40 -0.23 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( -6.327 10.193 -3.232) 12.425 0.923 ( -11.742 8.043 2.747) 14.495 1.478 ( 0.719 -1.694 0.626) 1.944 1.557 ( -3.102 11.387 0.955) 11.841 1.788 ( -1.840 -0.238 3.025) 3.549 1.964 ( 2.505 3.253 1.494) 4.369 3.263 ( -1.523 -2.110 -0.306) 2.620 3.369 ( 5.449 -0.814 -2.947) 6.248 3.630 ( 5.549 3.131 2.553) 6.863 4.160 ( -3.938 -8.837 -2.112) 9.902 4.226 ( -3.594 -1.381 -2.090) 4.381 14.457 ( 0.378 -0.213 -0.024) 0.434 ======================= Grid point 29 (29/156) ======================= q-point: (-0.03 0.37 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 7.880 -0.000 1.578) 8.036 1.066 ( 10.799 -0.000 6.787) 12.755 1.595 ( -3.111 0.000 0.139) 3.115 1.625 ( 7.138 -0.000 2.634) 7.609 1.765 ( -3.388 -0.000 1.977) 3.922 2.077 ( 5.952 -0.000 3.066) 6.695 3.103 ( -1.753 0.000 -1.307) 2.187 3.262 ( -0.187 0.000 -1.241) 1.255 3.472 ( -3.278 -0.000 1.772) 3.726 4.234 ( 1.259 -0.000 0.370) 1.312 4.338 ( -5.657 0.000 -7.948) 9.755 14.445 ( -0.322 0.000 -0.135) 0.349 ======================= Grid point 30 (30/156) ======================= q-point: (-0.03 -0.13 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.304 ( -6.852 0.000 -10.986) 12.947 0.337 ( -8.410 0.000 -9.137) 12.418 0.574 ( -14.158 0.000 -15.307) 20.851 1.536 ( -1.435 0.000 -5.034) 5.235 1.815 ( -1.467 0.000 -1.109) 1.838 1.953 ( 0.119 -0.000 1.541) 1.546 3.258 ( 1.132 -0.000 2.266) 2.533 3.290 ( 0.015 -0.000 1.539) 1.539 3.649 ( 2.934 0.000 -3.743) 4.756 4.116 ( -1.228 0.000 -1.042) 1.611 4.751 ( -1.892 -0.000 10.844) 11.008 14.474 ( 0.283 -0.000 0.250) 0.377 ======================= Grid point 31 (31/156) ======================= q-point: (-0.46 0.46 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 3.856 0.480 0.000) 3.885 1.362 ( 9.124 -5.773 0.000) 10.797 1.476 ( 0.276 0.708 -0.000) 0.759 1.489 ( -5.614 6.280 -0.000) 8.423 1.558 ( -1.939 0.530 -0.000) 2.010 2.214 ( 1.983 -1.620 0.000) 2.560 3.138 ( -0.849 -0.334 -0.000) 0.912 3.336 ( -0.923 -1.137 0.000) 1.465 3.412 ( 1.002 0.741 0.000) 1.246 4.254 ( 1.113 -0.502 0.000) 1.221 4.306 ( -3.371 0.585 -0.000) 3.421 14.443 ( -0.066 -0.027 -0.000) 0.071 ======================= Grid point 32 (32/156) ======================= q-point: (-0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( -0.000 -0.693 -1.944) 2.064 0.688 ( -0.000 2.781 -6.032) 6.643 1.584 ( -0.000 -5.002 2.077) 5.416 1.721 ( 0.000 0.099 0.539) 0.548 1.753 ( -0.000 1.650 -4.789) 5.065 2.064 ( -0.000 -2.154 -1.844) 2.836 3.201 ( 0.000 -0.640 1.436) 1.573 3.286 ( 0.000 -0.201 0.818) 0.843 3.680 ( 0.000 -0.052 0.137) 0.147 4.052 ( 0.000 4.464 1.658) 4.762 4.180 ( -0.000 -0.118 -0.425) 0.442 14.464 ( 0.000 -0.068 0.090) 0.113 ======================= Grid point 33 (33/156) ======================= q-point: ( 0.10 -0.44 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -7.747 3.454 -1.803) 8.672 1.116 ( -10.504 4.449 -6.765) 13.262 1.568 ( 2.384 -2.465 -0.241) 3.438 1.618 ( -5.707 -0.783 -1.622) 5.985 1.769 ( 4.126 0.372 -2.100) 4.645 2.070 ( -6.170 -0.364 -3.122) 6.924 3.130 ( 1.950 2.391 1.139) 3.289 3.275 ( 0.102 1.247 1.133) 1.688 3.466 ( 3.169 -0.546 -1.684) 3.630 4.235 ( -0.921 0.107 -0.324) 0.982 4.319 ( 4.392 -1.709 7.501) 8.859 14.445 ( 0.299 -0.007 0.121) 0.322 ======================= Grid point 34 (34/156) ======================= q-point: ( 0.10 0.06 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 5.003 3.963 9.179) 11.180 0.404 ( 14.127 4.356 4.698) 15.512 0.765 ( 7.620 16.924 12.892) 22.599 1.541 ( 0.946 0.314 4.224) 4.340 1.800 ( 1.843 -1.328 1.175) 2.558 1.939 ( -1.431 -0.005 -0.937) 1.711 3.287 ( 0.143 -0.167 -1.600) 1.615 3.366 ( -4.680 6.983 -5.148) 9.857 3.652 ( -2.937 0.317 3.409) 4.510 4.127 ( 1.267 1.072 0.818) 1.851 4.569 ( 6.424 -14.060 -4.437) 16.082 14.471 ( -0.289 -0.176 -0.228) 0.408 ======================= Grid point 35 (35/156) ======================= q-point: (-0.33 -0.34 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( -5.574 3.393 -8.126) 10.422 1.329 ( -4.924 -1.650 -4.656) 6.974 1.434 ( -5.483 3.096 1.922) 6.584 1.623 ( 4.560 2.691 -1.404) 5.478 1.875 ( 2.597 -1.488 1.617) 3.402 2.118 ( -2.344 0.254 -2.512) 3.446 3.146 ( 0.963 -3.946 1.556) 4.349 3.234 ( -2.053 -2.654 1.562) 3.701 3.646 ( 8.880 2.590 -0.972) 9.301 4.027 ( -5.622 0.033 2.637) 6.209 4.249 ( -0.765 -0.067 -0.622) 0.988 14.445 ( 0.238 -0.129 0.153) 0.311 ======================= Grid point 36 (36/156) ======================= q-point: (-0.33 0.16 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 8.097 -8.720 -1.040) 11.945 0.766 ( 10.211 -7.999 -5.961) 14.275 1.269 ( 10.035 -14.421 -3.638) 17.941 1.536 ( -0.135 1.909 -1.858) 2.668 1.804 ( 1.001 1.003 -3.003) 3.320 1.918 ( -1.750 -1.265 -0.324) 2.184 3.289 ( 0.890 0.594 0.857) 1.371 3.355 ( -5.156 -2.265 3.239) 6.497 3.590 ( -4.801 -1.174 -3.222) 5.899 4.184 ( 1.524 -1.211 -0.495) 2.009 4.408 ( 3.777 11.726 6.118) 13.755 14.461 ( -0.408 0.162 0.109) 0.452 ======================= Grid point 37 (37/156) ======================= q-point: ( 0.24 -0.24 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( -6.034 12.101 -0.000) 13.522 0.682 ( -9.510 9.581 -0.000) 13.499 1.233 ( -13.510 15.150 -0.000) 20.299 1.518 ( -0.275 -1.437 0.000) 1.463 1.773 ( 0.181 -0.487 0.000) 0.519 1.914 ( 1.937 0.574 0.000) 2.021 3.297 ( -0.805 -0.865 0.000) 1.182 3.390 ( 6.713 2.381 0.000) 7.123 3.554 ( 4.003 1.597 0.000) 4.309 4.179 ( -1.497 1.213 -0.000) 1.927 4.470 ( -4.618 -12.662 0.000) 13.478 14.462 ( 0.436 -0.198 0.000) 0.478 ======================= Grid point 38 (38/156) ======================= q-point: ( 0.24 0.26 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 8.006 0.565 6.393) 10.261 1.217 ( 6.459 3.679 7.044) 10.241 1.464 ( 5.250 -1.253 -1.027) 5.494 1.594 ( -2.694 -3.232 1.646) 4.518 1.887 ( -2.216 2.130 0.283) 3.087 2.050 ( 3.356 1.029 4.502) 5.708 3.184 ( -1.326 3.068 -2.357) 4.090 3.263 ( 1.591 1.769 -1.478) 2.801 3.608 ( -7.578 -0.880 2.952) 8.180 4.123 ( 2.683 -3.830 -7.361) 8.721 4.236 ( 0.976 0.341 0.725) 1.263 14.448 ( -0.303 0.044 -0.166) 0.348 ======================= Grid point 39 (39/156) ======================= q-point: (-0.19 -0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -13.675 -2.135 -5.678) 14.960 0.566 ( -6.728 -0.501 -13.974) 15.518 1.041 ( -2.200 -11.439 -14.563) 18.649 1.645 ( 0.366 1.194 -6.276) 6.399 1.812 ( -4.076 0.363 -0.124) 4.094 1.922 ( 0.852 -0.429 0.353) 1.018 3.236 ( 0.079 -1.292 3.870) 4.081 3.275 ( 1.590 -3.776 4.219) 5.882 3.693 ( -0.123 -0.141 -1.119) 1.134 4.149 ( -1.025 -0.556 -1.386) 1.811 4.471 ( 1.448 9.964 5.710) 11.575 14.466 ( 0.234 0.115 0.349) 0.435 ======================= Grid point 40 (40/156) ======================= q-point: (-0.19 0.35 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 12.287 -2.213 -0.484) 12.494 1.007 ( 14.167 -3.893 4.311) 15.312 1.561 ( 1.083 1.470 0.537) 1.903 1.578 ( 5.376 -0.801 1.942) 5.772 1.717 ( -4.332 -0.081 2.939) 5.235 2.030 ( 5.393 0.632 1.065) 5.534 3.147 ( -3.093 -1.990 -0.648) 3.735 3.293 ( -0.681 -1.070 -0.699) 1.448 3.440 ( -1.475 0.390 0.985) 1.816 4.230 ( 1.414 -0.093 0.203) 1.431 4.448 ( -7.371 2.337 -5.399) 9.431 14.447 ( -0.381 0.028 -0.072) 0.388 ======================= Grid point 41 (41/156) ======================= q-point: ( 0.38 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 0.000 4.163 1.038) 4.291 0.648 ( 0.000 8.515 -1.988) 8.744 1.576 ( 0.000 1.553 2.579) 3.011 1.651 ( 0.000 8.184 6.760) 10.615 1.725 ( -0.000 -1.045 0.037) 1.046 2.029 ( 0.000 3.246 0.556) 3.293 3.219 ( -0.000 -1.665 -0.663) 1.792 3.388 ( -0.000 -0.255 -8.872) 8.875 3.681 ( -0.000 -0.179 0.038) 0.183 4.056 ( -0.000 -7.250 1.471) 7.398 4.174 ( 0.000 0.915 0.139) 0.926 14.465 ( -0.000 -0.109 -0.086) 0.139 ======================= Grid point 42 (42/156) ======================= q-point: ( 0.38 -0.55 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -2.844 1.655 -0.380) 3.312 1.388 ( -7.793 3.384 -2.237) 8.786 1.459 ( 1.549 -0.917 0.911) 2.018 1.501 ( 2.868 -4.946 -0.764) 5.768 1.599 ( 1.465 -0.794 -3.662) 4.023 2.212 ( -1.767 1.461 0.255) 2.307 3.148 ( 0.782 0.473 -1.116) 1.442 3.336 ( 0.838 1.244 -0.065) 1.501 3.412 ( -0.927 -0.804 0.006) 1.227 4.253 ( -1.234 0.827 0.476) 1.560 4.278 ( 3.221 -0.888 2.450) 4.144 14.443 ( 0.057 0.026 0.016) 0.064 ======================= Grid point 43 (43/156) ======================= q-point: (-0.05 0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.106 ( 7.925 -0.000 0.000) 7.925 0.179 ( 9.721 -0.000 0.000) 9.721 0.451 ( 22.700 -0.000 0.000) 22.700 1.485 ( 1.972 -0.000 0.000) 1.972 1.789 ( 0.254 -0.000 0.000) 0.254 1.971 ( -0.122 0.000 -0.000) 0.122 3.280 ( -1.276 0.000 -0.000) 1.276 3.305 ( 0.004 -0.000 0.000) 0.004 3.586 ( -2.115 0.000 -0.000) 2.115 4.106 ( 1.305 -0.000 0.000) 1.305 4.920 ( -2.792 0.000 -0.000) 2.792 14.476 ( -0.296 0.000 -0.000) 0.296 ======================= Grid point 44 (44/156) ======================= q-point: (-0.05 -0.45 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( -0.771 0.000 -7.530) 7.570 1.199 ( -7.126 0.000 -6.984) 9.978 1.592 ( 5.423 -0.000 0.547) 5.450 1.639 ( -4.758 -0.000 1.200) 4.908 1.789 ( 2.156 0.000 -0.789) 2.296 2.141 ( -5.566 0.000 -2.988) 6.317 3.077 ( 0.462 -0.000 1.396) 1.470 3.237 ( -0.881 -0.000 1.277) 1.551 3.509 ( 5.465 0.000 -2.051) 5.837 4.199 ( 1.004 -0.000 6.025) 6.108 4.243 ( -0.713 0.000 -0.570) 0.912 14.442 ( 0.188 -0.000 0.147) 0.239 ======================= Grid point 45 (45/156) ======================= q-point: (-0.48 0.15 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 6.939 -5.719 -0.131) 8.993 0.961 ( 15.472 -4.459 -1.707) 16.192 1.503 ( -2.987 0.367 -1.523) 3.372 1.557 ( -0.543 -4.519 0.526) 4.581 1.869 ( 2.733 -0.268 -4.455) 5.233 1.998 ( -0.677 -4.055 -2.114) 4.622 3.256 ( 1.567 1.291 0.337) 2.058 3.304 ( -2.524 -0.022 3.551) 4.357 3.694 ( -5.808 -2.882 -4.029) 7.634 4.067 ( 4.589 9.263 6.772) 12.358 4.212 ( 1.392 -0.767 -0.167) 1.598 14.457 ( -0.360 0.097 0.045) 0.375 ======================= Grid point 46 (46/156) ======================= q-point: ( 0.52 -0.35 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -6.283 7.813 -4.058) 10.816 1.275 ( -7.862 7.927 2.628) 11.470 1.419 ( -0.539 -2.037 -0.747) 2.235 1.640 ( 5.156 0.827 -3.791) 6.453 1.817 ( 3.739 0.838 4.502) 5.912 2.072 ( -4.888 4.966 1.361) 7.099 3.215 ( 3.012 -3.555 -0.469) 4.684 3.267 ( -1.557 -2.701 0.890) 3.242 3.573 ( 6.934 3.562 0.771) 7.834 4.103 ( -5.827 -5.929 -1.969) 8.543 4.259 ( -1.051 -0.271 -0.682) 1.282 14.447 ( 0.252 -0.212 0.043) 0.332 ======================= Grid point 47 (47/156) ======================= q-point: ( 0.09 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 8.450 1.613 6.791) 10.960 0.937 ( 7.664 6.484 9.999) 14.169 1.429 ( 12.607 1.585 4.392) 13.444 1.616 ( -1.589 -2.411 2.368) 3.734 1.834 ( -2.271 1.313 1.121) 2.853 1.972 ( 3.368 -1.113 2.590) 4.392 3.172 ( -2.337 2.880 -2.521) 4.485 3.269 ( 0.553 0.913 -1.842) 2.129 3.555 ( -5.429 -0.531 3.615) 6.544 4.210 ( 1.567 0.576 0.812) 1.857 4.393 ( -3.060 -4.331 -10.528) 11.788 14.452 ( -0.396 -0.053 -0.217) 0.455 ======================= Grid point 48 (48/156) ======================= q-point: ( 0.09 -0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( -9.742 3.239 -6.996) 12.424 0.602 ( -7.723 8.523 -9.110) 14.672 1.026 ( -17.072 9.013 -5.312) 20.023 1.563 ( -1.098 -0.760 -3.026) 3.307 1.818 ( 0.287 -0.299 -2.982) 3.011 1.926 ( -0.243 -1.999 0.654) 2.117 3.281 ( 3.035 3.854 2.667) 5.584 3.294 ( 0.495 0.719 1.298) 1.564 3.578 ( 4.322 0.145 -3.826) 5.774 4.160 ( -1.919 1.040 -0.680) 2.286 4.625 ( 0.447 -9.415 8.336) 12.583 14.464 ( 0.432 -0.177 0.172) 0.497 ======================= Grid point 49 (49/156) ======================= q-point: (-0.34 0.34 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 13.389 -3.329 0.000) 13.796 1.040 ( 10.622 -6.695 0.000) 12.556 1.513 ( -0.670 2.684 -0.000) 2.766 1.605 ( 1.834 -1.255 0.000) 2.222 1.673 ( -4.798 0.861 -0.000) 4.874 2.032 ( 7.776 -2.481 0.000) 8.162 3.183 ( -3.969 -0.873 -0.000) 4.064 3.322 ( -0.109 -1.067 0.000) 1.073 3.424 ( -1.399 0.188 -0.000) 1.412 4.227 ( 1.083 0.098 0.000) 1.088 4.438 ( -4.934 3.813 -0.000) 6.236 14.447 ( -0.313 0.051 -0.000) 0.317 ======================= Grid point 50 (50/156) ======================= q-point: (-0.34 -0.16 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( -14.572 -1.062 -4.606) 15.320 0.798 ( -4.121 4.178 -12.968) 14.234 1.407 ( 1.598 -8.588 -1.285) 8.829 1.694 ( 2.137 2.277 -2.820) 4.208 1.843 ( -4.081 -0.289 -2.479) 4.784 1.999 ( 0.422 -3.009 -4.492) 5.423 3.189 ( -0.777 -1.572 3.522) 3.934 3.256 ( 0.870 -2.218 2.718) 3.614 3.716 ( -2.956 -1.046 -0.473) 3.172 4.139 ( 3.759 7.503 3.311) 9.022 4.204 ( -0.329 2.563 0.647) 2.664 14.460 ( 0.210 -0.090 0.247) 0.337 ======================= Grid point 51 (51/156) ======================= q-point: ( 0.23 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -3.642 4.953 1.282) 6.280 1.396 ( -7.891 2.868 -2.344) 8.717 1.468 ( 2.121 -2.026 0.984) 3.094 1.609 ( 2.417 -3.668 -1.395) 4.609 1.692 ( -0.482 -1.796 -2.316) 2.970 2.178 ( -2.551 1.275 -0.613) 2.917 3.145 ( 1.215 2.211 -0.903) 2.680 3.299 ( 0.911 2.117 0.159) 2.310 3.433 ( -1.176 -0.976 -0.055) 1.529 4.205 ( 2.887 -0.333 2.885) 4.095 4.263 ( 0.389 0.127 0.381) 0.559 14.441 ( 0.089 0.042 0.012) 0.099 ======================= Grid point 52 (52/156) ======================= q-point: ( 0.23 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.274 ( 0.000 6.587 1.902) 6.856 0.464 ( 0.000 12.650 -1.639) 12.756 1.112 ( 0.000 20.822 12.384) 24.226 1.542 ( 0.000 -0.007 3.236) 3.236 1.753 ( -0.000 -1.345 -0.210) 1.362 1.996 ( 0.000 2.437 -2.157) 3.254 3.270 ( -0.000 -1.348 -1.051) 1.710 3.537 ( -0.000 3.097 -8.930) 9.451 3.683 ( -0.000 -0.076 0.012) 0.077 4.142 ( 0.000 1.592 0.462) 1.658 4.206 ( -0.000 -11.684 4.818) 12.638 14.472 ( -0.000 -0.176 -0.240) 0.298 ======================= Grid point 53 (53/156) ======================= q-point: (-0.20 -0.46 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 1.739 0.530 -8.841) 9.026 1.359 ( -3.241 -2.581 -5.006) 6.498 1.561 ( 5.774 1.211 0.540) 5.924 1.581 ( -2.847 1.306 2.763) 4.176 1.788 ( 2.583 0.294 1.506) 3.004 2.170 ( -2.284 0.140 -0.880) 2.452 3.078 ( -0.603 -2.369 1.339) 2.787 3.232 ( -2.005 -1.589 0.896) 2.710 3.530 ( 6.770 1.202 -1.115) 6.965 4.123 ( -4.655 0.011 1.352) 4.847 4.256 ( -0.256 -0.161 -0.521) 0.602 14.440 ( 0.064 -0.045 0.108) 0.133 ======================= Grid point 55 (54/156) ======================= q-point: ( 0.36 -0.36 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -6.735 9.863 -0.000) 11.943 1.047 ( -7.884 9.984 -0.000) 12.721 1.469 ( 0.224 -2.556 0.000) 2.565 1.647 ( -1.108 6.065 -0.000) 6.165 1.738 ( 2.913 -0.536 0.000) 2.962 1.951 ( -5.506 4.027 -0.000) 6.821 3.275 ( 5.646 -1.330 0.000) 5.801 3.299 ( -1.752 -1.507 -0.000) 2.311 3.506 ( 4.702 2.288 0.000) 5.229 4.202 ( -1.172 -1.304 0.000) 1.753 4.343 ( -2.647 -7.016 0.000) 7.499 14.450 ( 0.319 -0.192 0.000) 0.373 ======================= Grid point 56 (55/156) ======================= q-point: ( 0.36 0.14 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 6.633 -0.661 3.385) 7.477 1.001 ( 16.776 -0.410 2.698) 16.996 1.492 ( -3.193 3.993 -2.323) 5.615 1.583 ( -2.487 -3.008 3.105) 4.987 1.914 ( 2.045 0.184 0.037) 2.054 2.046 ( 0.152 1.606 2.484) 2.962 3.241 ( 1.349 1.345 -1.887) 2.682 3.261 ( -0.583 0.133 0.130) 0.612 3.772 ( -7.229 2.616 3.455) 8.429 3.941 ( 5.405 -5.539 -5.514) 9.503 4.218 ( 1.253 0.062 0.343) 1.301 14.456 ( -0.347 0.044 -0.075) 0.357 ======================= Grid point 57 (56/156) ======================= q-point: (-0.07 -0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( -6.089 0.000 -10.935) 12.516 0.677 ( -8.258 0.000 -12.058) 14.615 1.115 ( -14.746 0.000 -11.050) 18.427 1.659 ( 0.234 0.000 -5.413) 5.418 1.844 ( 0.417 -0.000 0.378) 0.562 1.945 ( -1.841 0.000 -0.206) 1.853 3.174 ( 1.586 -0.000 3.327) 3.686 3.252 ( -0.346 -0.000 2.635) 2.658 3.657 ( 3.814 0.000 -3.750) 5.349 4.170 ( -1.659 0.000 -1.372) 2.153 4.517 ( 3.574 -0.000 11.374) 11.923 14.461 ( 0.403 -0.000 0.355) 0.538 ======================= Grid point 58 (57/156) ======================= q-point: (-0.07 0.23 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 12.625 -0.000 4.046) 13.257 0.700 ( 12.489 -0.000 6.494) 14.077 1.297 ( 16.321 -0.000 5.262) 17.148 1.594 ( 0.649 -0.000 1.990) 2.093 1.785 ( -2.732 -0.000 2.465) 3.680 1.980 ( 1.923 0.000 -0.400) 1.965 3.177 ( -2.680 0.000 -1.469) 3.056 3.291 ( -0.156 0.000 -1.172) 1.183 3.498 ( -3.727 -0.000 2.686) 4.594 4.190 ( 2.135 -0.000 0.512) 2.196 4.626 ( -6.758 0.000 -7.852) 10.360 14.457 ( -0.516 0.000 -0.151) 0.537 ======================= Grid point 59 (58/156) ======================= q-point: ( 0.50 -0.17 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( -14.189 2.715 -1.884) 14.569 0.863 ( -3.382 9.501 -8.186) 12.989 1.492 ( 2.413 -4.401 3.239) 5.973 1.696 ( 1.451 1.802 -1.596) 2.811 1.841 ( -2.159 3.743 1.222) 4.490 2.075 ( 0.542 1.985 -0.438) 2.103 3.187 ( -1.173 -2.650 1.022) 3.073 3.325 ( 2.247 -3.182 -4.774) 6.162 3.753 ( -6.849 -0.529 -0.400) 6.881 3.937 ( 6.040 1.346 2.644) 6.730 4.201 ( -1.034 0.584 -0.424) 1.261 14.460 ( 0.230 -0.217 0.097) 0.330 ======================= Grid point 60 (59/156) ======================= q-point: (-0.50 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 9.448 -5.026 -1.293) 10.779 1.231 ( 6.858 -7.904 -3.389) 10.999 1.463 ( -0.104 1.896 0.412) 1.943 1.567 ( -3.127 2.295 1.628) 4.206 1.705 ( -6.500 0.544 -4.053) 7.679 2.115 ( 7.473 -4.135 -0.647) 8.565 3.188 ( -3.166 0.640 -0.563) 3.279 3.331 ( 1.172 0.257 -0.092) 1.203 3.433 ( -2.976 -0.801 -0.276) 3.095 4.226 ( 1.358 0.352 0.159) 1.412 4.319 ( -0.768 3.602 3.464) 5.056 14.445 ( -0.204 0.080 0.024) 0.220 ======================= Grid point 61 (60/156) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.121 ( 0.000 6.461 -0.000) 6.461 0.235 ( 0.000 12.991 -0.000) 12.991 0.489 ( 0.000 24.660 -0.000) 24.660 1.484 ( 0.000 1.638 -0.000) 1.638 1.778 ( -0.000 -0.805 0.000) 0.805 1.986 ( 0.000 1.349 -0.000) 1.349 3.300 ( -0.000 -0.548 0.000) 0.548 3.615 ( 0.000 0.864 -0.000) 0.864 3.684 ( 0.000 0.005 -0.000) 0.005 4.106 ( 0.000 1.256 -0.000) 1.256 4.281 ( -0.000 -5.229 0.000) 5.229 14.478 ( -0.000 -0.129 0.000) 0.129 ======================= Grid point 62 (61/156) ======================= q-point: ( 0.07 -0.57 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 0.000 3.628 0.000) 3.628 1.339 ( 0.000 4.475 0.000) 4.475 1.498 ( 0.000 -1.989 0.000) 1.989 1.684 ( 0.000 -1.843 0.000) 1.843 1.735 ( 0.000 -0.931 -0.000) 0.931 2.191 ( 0.000 -0.981 0.000) 0.981 3.100 ( 0.000 2.527 0.000) 2.527 3.260 ( 0.000 1.372 0.000) 1.372 3.447 ( 0.000 -0.431 0.000) 0.431 4.183 ( 0.000 -0.534 0.000) 0.534 4.254 ( 0.000 0.375 0.000) 0.375 14.441 ( 0.000 0.024 0.000) 0.024 ======================= Grid point 65 (62/156) ======================= q-point: (-0.36 0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -0.185 2.914 -5.356) 6.100 1.433 ( -2.002 0.337 -1.916) 2.792 1.513 ( 0.199 1.390 0.782) 1.607 1.527 ( 2.978 3.383 -0.325) 4.519 1.698 ( 6.434 0.790 5.983) 8.821 2.191 ( -1.297 -0.591 -0.501) 1.511 3.110 ( 0.061 -2.836 0.830) 2.955 3.261 ( -2.523 -2.428 0.437) 3.529 3.505 ( 5.690 2.170 -0.108) 6.090 4.150 ( -6.935 -2.158 -1.452) 7.407 4.263 ( 0.094 0.074 -0.162) 0.201 14.440 ( 0.023 -0.120 0.041) 0.128 ======================= Grid point 66 (63/156) ======================= q-point: ( 0.21 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 7.391 2.907 6.396) 10.197 0.880 ( 13.755 3.991 6.276) 15.637 1.350 ( 4.026 10.638 3.999) 12.057 1.585 ( -1.296 -2.947 3.143) 4.499 1.873 ( 2.424 -0.324 3.598) 4.351 1.929 ( -0.738 2.406 1.432) 2.895 3.263 ( 1.053 0.646 -2.139) 2.471 3.286 ( -2.835 1.735 -3.452) 4.792 3.659 ( -4.681 0.838 3.839) 6.111 4.193 ( 2.000 0.750 -0.083) 2.138 4.263 ( 1.146 -9.802 -8.110) 12.773 14.458 ( -0.361 -0.065 -0.178) 0.408 ======================= Grid point 67 (64/156) ======================= q-point: ( 0.21 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( -11.870 6.182 -1.930) 13.522 0.925 ( -7.289 8.958 -6.596) 13.300 1.478 ( -8.937 6.467 0.600) 11.047 1.533 ( -0.016 -2.036 -1.173) 2.350 1.793 ( 2.469 0.165 -4.068) 4.762 1.925 ( -3.329 0.220 -0.931) 3.463 3.260 ( 4.418 1.537 1.333) 4.864 3.308 ( -0.877 0.341 0.645) 1.141 3.496 ( 4.409 0.401 -1.973) 4.847 4.210 ( -1.146 0.439 -0.478) 1.317 4.438 ( 0.631 -7.509 6.221) 9.772 14.453 ( 0.385 -0.120 0.077) 0.411 ======================= Grid point 68 (65/156) ======================= q-point: (-0.22 0.22 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 15.199 -3.724 0.000) 15.648 0.695 ( 11.607 -5.970 0.000) 13.052 1.318 ( 15.234 -7.046 0.000) 16.785 1.560 ( 0.891 1.424 -0.000) 1.680 1.753 ( -2.527 0.256 -0.000) 2.540 1.953 ( 2.105 2.560 -0.000) 3.314 3.227 ( -3.997 -2.879 -0.000) 4.926 3.307 ( -0.022 -0.447 0.000) 0.448 3.470 ( -2.971 -0.046 -0.000) 2.971 4.193 ( 1.976 -0.668 0.000) 2.086 4.643 ( -5.764 5.854 -0.000) 8.215 14.456 ( -0.487 0.129 -0.000) 0.504 ======================= Grid point 69 (66/156) ======================= q-point: (-0.22 -0.28 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -6.886 1.990 -10.786) 12.951 0.979 ( -9.762 -3.575 -10.177) 14.548 1.318 ( -6.327 -2.035 -5.505) 8.630 1.714 ( 2.142 3.268 -3.134) 5.009 1.854 ( 0.094 -2.628 0.251) 2.642 1.981 ( -2.493 -0.569 -4.506) 5.181 3.141 ( 0.857 -3.110 3.901) 5.062 3.208 ( -0.759 -1.360 3.009) 3.388 3.716 ( 1.850 -0.215 -2.722) 3.298 4.193 ( -0.814 1.188 0.323) 1.476 4.257 ( 3.915 4.830 7.766) 9.948 14.454 ( 0.308 -0.007 0.339) 0.458 ======================= Grid point 70 (67/156) ======================= q-point: (-0.65 0.32 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 8.015 -0.107 0.983) 8.076 1.402 ( 0.688 -1.477 0.012) 1.629 1.435 ( 3.856 -3.124 0.324) 4.973 1.517 ( -2.508 -0.156 -0.271) 2.527 1.781 ( -7.563 -0.248 -3.283) 8.249 2.174 ( 3.898 -0.909 0.573) 4.043 3.183 ( -1.191 1.871 -1.396) 2.620 3.316 ( 1.561 1.762 -0.535) 2.414 3.463 ( -4.655 -1.654 0.038) 4.940 4.156 ( 3.683 1.905 2.273) 4.728 4.260 ( 0.300 0.048 0.190) 0.359 14.443 ( -0.145 0.083 -0.022) 0.169 ======================= Grid point 71 (68/156) ======================= q-point: ( 0.35 -0.18 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -13.942 6.159 0.259) 15.244 0.755 ( -3.156 12.859 -4.324) 13.929 1.494 ( 0.603 8.283 4.457) 9.426 1.518 ( -0.517 5.986 3.553) 6.980 1.748 ( -2.157 -1.212 1.164) 2.734 2.022 ( 2.747 3.270 -0.845) 4.354 3.238 ( -0.920 -2.646 -0.327) 2.820 3.485 ( 6.336 -0.474 -6.184) 8.866 3.704 ( 1.077 3.016 1.142) 3.400 4.048 ( -5.703 -11.741 0.016) 13.052 4.185 ( -1.146 1.442 -0.078) 1.843 14.464 ( 0.285 -0.259 -0.057) 0.389 ======================= Grid point 72 (69/156) ======================= q-point: (-0.08 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 7.326 0.000 -5.732) 9.302 1.263 ( 8.435 -0.000 2.226) 8.723 1.533 ( -2.357 0.000 -1.130) 2.614 1.663 ( -3.289 -0.000 2.937) 4.409 1.749 ( 2.809 -0.000 0.685) 2.891 2.175 ( 2.897 -0.000 2.680) 3.946 3.073 ( -1.329 0.000 -0.032) 1.330 3.249 ( -1.182 0.000 -0.239) 1.206 3.452 ( 1.708 -0.000 -0.127) 1.713 4.225 ( -5.656 0.000 -3.374) 6.586 4.251 ( 0.537 0.000 -0.159) 0.560 14.441 ( -0.137 0.000 -0.008) 0.137 ======================= Grid point 73 (70/156) ======================= q-point: (-0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.092 ( -0.000 0.000 -5.621) 5.621 0.231 ( -0.000 0.000 -13.026) 13.026 0.472 ( -0.000 0.000 -24.359) 24.359 1.521 ( -0.000 0.000 -5.559) 5.559 1.780 ( 0.000 -0.000 0.567) 0.567 1.958 ( 0.000 -0.000 1.392) 1.392 3.268 ( 0.000 -0.000 2.400) 2.400 3.291 ( 0.000 -0.000 1.533) 1.533 3.682 ( 0.000 -0.000 0.095) 0.095 4.104 ( -0.000 0.000 -1.118) 1.118 4.688 ( 0.000 -0.000 2.523) 2.523 14.477 ( 0.000 -0.000 0.264) 0.264 ======================= Grid point 74 (71/156) ======================= q-point: ( 0.49 -0.49 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( -4.127 6.263 -0.000) 7.501 1.374 ( -5.974 9.059 -0.000) 10.851 1.449 ( -1.566 0.025 -0.000) 1.566 1.550 ( 9.614 -2.237 0.000) 9.871 1.628 ( 6.123 -1.259 0.000) 6.251 2.181 ( -4.958 2.358 -0.000) 5.491 3.152 ( 2.312 -2.155 0.000) 3.161 3.303 ( -2.173 -2.038 0.000) 2.980 3.463 ( 4.037 2.030 0.000) 4.518 4.218 ( -4.362 -1.598 -0.000) 4.645 4.278 ( 0.053 -2.441 0.000) 2.441 14.443 ( 0.088 -0.146 0.000) 0.171 ======================= Grid point 78 (72/156) ======================= q-point: (-0.38 -0.29 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( -7.853 4.220 -8.186) 12.103 1.146 ( -11.116 3.245 -6.250) 13.159 1.383 ( -0.280 -2.544 1.426) 2.930 1.695 ( 2.450 1.983 -1.690) 3.576 1.897 ( 0.224 -0.267 -0.168) 0.387 2.093 ( -0.397 0.273 -3.489) 3.522 3.153 ( -0.742 -3.695 1.702) 4.136 3.212 ( 0.338 -3.987 1.339) 4.219 3.786 ( 1.796 -1.852 -2.514) 3.602 3.952 ( 1.165 6.748 5.746) 8.939 4.231 ( -1.069 0.108 -0.715) 1.291 14.450 ( 0.283 -0.179 0.207) 0.393 ======================= Grid point 80 (73/156) ======================= q-point: ( 0.19 -0.19 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( -13.813 6.731 -0.000) 15.366 0.526 ( -1.813 14.318 -0.000) 14.432 1.027 ( -6.749 21.246 -0.000) 22.292 1.513 ( -0.205 -0.043 -0.000) 0.210 1.764 ( -0.768 -1.116 0.000) 1.355 1.975 ( 3.755 2.355 0.000) 4.433 3.284 ( -0.462 -1.436 0.000) 1.509 3.544 ( 9.122 2.430 0.000) 9.440 3.621 ( 2.609 2.293 -0.000) 3.473 4.151 ( -1.216 1.724 -0.000) 2.110 4.308 ( -11.569 -13.835 0.000) 18.035 14.470 ( 0.372 -0.221 0.000) 0.433 ======================= Grid point 81 (74/156) ======================= q-point: ( 0.19 0.31 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 5.851 4.385 3.313) 8.027 1.321 ( 5.565 3.089 4.982) 8.083 1.513 ( -1.970 -3.393 0.255) 3.931 1.578 ( 2.362 -2.786 -1.282) 3.871 1.806 ( -5.776 0.530 0.392) 5.814 2.134 ( 4.482 0.804 2.686) 5.286 3.163 ( -0.792 2.824 -1.286) 3.203 3.289 ( 0.896 2.116 -0.900) 2.468 3.480 ( -4.786 -1.238 1.365) 5.129 4.162 ( 1.205 -1.268 -3.779) 4.164 4.253 ( 0.723 0.328 0.228) 0.826 14.443 ( -0.179 0.039 -0.092) 0.205 ======================= Grid point 82 (75/156) ======================= q-point: (-0.24 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.252 ( -0.000 -3.154 -6.543) 7.264 0.519 ( -0.000 -0.778 -15.120) 15.140 1.030 ( -0.000 -12.434 -16.079) 20.326 1.651 ( -0.000 0.395 -7.545) 7.556 1.758 ( 0.000 0.476 1.182) 1.274 1.933 ( -0.000 -0.817 0.682) 1.064 3.236 ( 0.000 -0.648 3.700) 3.756 3.295 ( 0.000 -5.096 5.668) 7.622 3.681 ( 0.000 -0.095 0.191) 0.213 4.139 ( -0.000 -0.631 -1.551) 1.674 4.488 ( 0.000 11.210 2.172) 11.418 14.468 ( 0.000 0.115 0.374) 0.391 ======================= Grid point 83 (76/156) ======================= q-point: (-0.24 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 11.064 0.277 -4.411) 11.914 1.281 ( 12.837 -3.551 1.475) 13.401 1.530 ( -2.004 2.017 -0.785) 2.949 1.609 ( -4.285 0.562 1.814) 4.687 1.690 ( 2.722 1.704 3.032) 4.417 2.132 ( 4.124 -0.791 1.486) 4.454 3.093 ( -2.355 -1.758 0.151) 2.942 3.268 ( -1.898 -1.334 -0.223) 2.330 3.448 ( 2.478 0.613 -0.003) 2.553 4.249 ( -0.031 0.458 -0.407) 0.613 4.294 ( -7.620 0.026 -2.860) 8.140 14.441 ( -0.216 -0.027 -0.008) 0.218 ======================= Grid point 86 (77/156) ======================= q-point: (-0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 13.425 -0.000 0.000) 13.425 0.387 ( 11.677 -0.000 0.000) 11.677 0.877 ( 20.634 -0.000 0.000) 20.634 1.532 ( 2.558 -0.000 0.000) 2.558 1.787 ( -0.678 0.000 -0.000) 0.678 1.970 ( 0.214 -0.000 0.000) 0.214 3.244 ( -2.320 0.000 -0.000) 2.320 3.305 ( -0.039 0.000 -0.000) 0.039 3.532 ( -3.236 0.000 -0.000) 3.236 4.141 ( 2.143 -0.000 0.000) 2.143 4.838 ( -5.529 0.000 -0.000) 5.529 14.468 ( -0.497 0.000 -0.000) 0.497 ======================= Grid point 87 (78/156) ======================= q-point: (-0.10 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -2.239 0.000 -11.691) 11.903 1.051 ( -7.630 0.000 -10.182) 12.723 1.502 ( -9.706 0.000 -2.332) 9.982 1.692 ( 4.439 0.000 -2.194) 4.952 1.811 ( 0.399 -0.000 1.008) 1.084 2.039 ( -4.061 0.000 -3.623) 5.443 3.090 ( 0.801 -0.000 2.643) 2.762 3.216 ( -1.230 -0.000 2.472) 2.761 3.633 ( 6.265 0.000 -3.763) 7.308 4.223 ( -1.207 0.000 -1.087) 1.624 4.232 ( 2.607 -0.000 10.213) 10.540 14.447 ( 0.308 -0.000 0.283) 0.419 ======================= Grid point 88 (79/156) ======================= q-point: (-0.53 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 10.947 -4.460 -0.936) 11.858 1.194 ( 8.001 -6.123 -4.409) 10.998 1.463 ( -1.112 2.699 0.525) 2.966 1.553 ( -0.048 -1.254 1.693) 2.107 1.878 ( -2.579 -0.416 -3.263) 4.180 2.024 ( 4.089 -4.091 -3.061) 6.544 3.246 ( -2.392 0.425 0.862) 2.578 3.299 ( 1.783 0.041 0.511) 1.856 3.555 ( -7.183 -1.166 -2.478) 7.687 4.154 ( 3.504 5.745 5.226) 8.520 4.242 ( 1.544 -0.314 0.819) 1.776 14.450 ( -0.325 0.079 0.039) 0.337 ======================= Grid point 89 (80/156) ======================= q-point: ( 0.47 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -8.324 8.086 -4.744) 12.537 1.084 ( -9.554 8.058 0.116) 12.499 1.421 ( 0.734 -3.096 0.464) 3.216 1.709 ( 1.702 2.190 -2.870) 3.991 1.830 ( -1.618 4.995 2.830) 5.965 2.042 ( 1.587 4.526 1.784) 5.117 3.208 ( -2.072 -3.381 0.212) 3.971 3.316 ( 4.951 -4.733 -1.597) 7.033 3.717 ( 7.104 5.563 2.026) 9.248 3.972 ( -7.463 -8.243 -2.239) 11.343 4.233 ( -1.396 0.617 -0.467) 1.596 14.452 ( 0.321 -0.281 0.064) 0.431 ======================= Grid point 92 (81/156) ======================= q-point: (-0.39 0.39 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 10.060 0.882 0.000) 10.099 1.266 ( 12.362 -3.764 0.000) 12.922 1.501 ( -0.183 1.754 -0.000) 1.764 1.576 ( -4.327 1.071 -0.000) 4.458 1.599 ( -1.849 4.418 -0.000) 4.789 2.162 ( 4.578 -3.058 0.000) 5.505 3.122 ( -2.184 -1.248 -0.000) 2.515 3.303 ( -1.783 -1.880 0.000) 2.591 3.431 ( 2.082 1.014 0.000) 2.316 4.247 ( 0.750 -0.017 0.000) 0.750 4.318 ( -6.911 0.474 -0.000) 6.927 14.442 ( -0.178 -0.050 -0.000) 0.185 ======================= Grid point 93 (82/156) ======================= q-point: (-0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( -0.000 -1.540 -5.507) 5.719 0.769 ( -0.000 4.236 -13.582) 14.227 1.429 ( -0.000 -9.517 -1.294) 9.605 1.724 ( 0.000 0.197 1.471) 1.484 1.786 ( -0.000 1.290 -7.773) 7.879 2.005 ( -0.000 -3.108 -3.975) 5.045 3.181 ( 0.000 -1.331 3.634) 3.870 3.265 ( 0.000 -2.191 3.140) 3.829 3.678 ( 0.000 -0.116 0.314) 0.334 4.176 ( -0.000 -0.267 -1.185) 1.215 4.207 ( 0.000 10.326 3.792) 11.001 14.462 ( 0.000 -0.103 0.259) 0.279 ======================= Grid point 94 (83/156) ======================= q-point: ( 0.18 -0.51 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( -8.398 5.662 -1.818) 10.290 1.211 ( -8.860 4.729 -6.355) 11.885 1.510 ( 1.649 -3.156 -0.047) 3.562 1.591 ( -2.650 -2.049 0.210) 3.356 1.776 ( 5.663 0.219 -2.660) 6.260 2.081 ( -6.560 1.786 -2.614) 7.284 3.179 ( 2.185 2.092 0.437) 3.057 3.306 ( -0.294 1.714 0.808) 1.918 3.452 ( 3.172 -0.756 -1.408) 3.551 4.231 ( 0.042 -0.786 0.787) 1.113 4.282 ( 1.079 -1.689 5.334) 5.698 14.445 ( 0.252 -0.006 0.086) 0.266 ======================= Grid point 96 (84/156) ======================= q-point: (-0.25 -0.41 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -3.282 3.237 -10.831) 11.771 1.282 ( -4.433 -2.907 -6.893) 8.696 1.486 ( -6.644 1.926 1.103) 7.005 1.680 ( 4.739 2.887 -0.493) 5.570 1.828 ( 1.823 -2.984 1.274) 3.722 2.117 ( -2.348 -0.210 -3.740) 4.421 3.074 ( 0.164 -2.890 2.073) 3.561 3.188 ( -2.358 -1.791 2.097) 3.629 3.686 ( 7.847 1.347 -2.547) 8.359 4.047 ( -2.359 1.511 5.996) 6.618 4.246 ( -0.751 -0.205 -0.857) 1.158 14.443 ( 0.202 -0.064 0.213) 0.301 ======================= Grid point 98 (85/156) ======================= q-point: ( 0.31 -0.31 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( -3.478 12.375 -0.000) 12.855 0.860 ( -11.937 8.499 -0.000) 14.653 1.476 ( 0.527 -2.717 0.000) 2.768 1.539 ( -7.309 15.054 -0.000) 16.735 1.762 ( -0.315 -0.633 0.000) 0.707 1.949 ( 3.636 2.696 0.000) 4.527 3.266 ( -1.570 -2.351 0.000) 2.827 3.400 ( 7.134 -1.394 0.000) 7.269 3.604 ( 5.092 3.672 0.000) 6.277 4.171 ( -2.649 -5.261 0.000) 5.890 4.256 ( -5.658 -5.654 0.000) 7.998 14.458 ( 0.390 -0.260 0.000) 0.468 ======================= Grid point 99 (86/156) ======================= q-point: ( 0.31 0.19 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 10.726 0.572 2.201) 10.964 1.268 ( 9.616 1.432 3.249) 10.251 1.441 ( -1.699 -0.885 -1.723) 2.577 1.545 ( -1.369 -1.375 0.914) 2.145 1.910 ( -2.657 0.399 0.092) 2.688 2.076 ( 3.128 1.133 2.157) 3.965 3.229 ( -1.382 1.223 -0.971) 2.086 3.290 ( 2.137 0.746 -0.430) 2.304 3.595 ( -8.875 -0.312 1.182) 8.959 4.064 ( 5.606 -1.715 -2.910) 6.544 4.241 ( 1.068 0.138 0.269) 1.109 14.449 ( -0.316 0.029 -0.059) 0.323 ======================= Grid point 100 (87/156) ======================= q-point: (-0.12 -0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( -15.558 0.000 -6.357) 16.806 0.545 ( -4.948 0.000 -13.864) 14.720 0.928 ( -3.705 0.000 -18.951) 19.310 1.657 ( -0.266 0.000 -7.256) 7.261 1.814 ( -3.505 -0.000 1.112) 3.677 1.925 ( 0.066 -0.000 0.972) 0.975 3.198 ( 0.828 -0.000 3.887) 3.974 3.248 ( -0.070 -0.000 2.916) 2.917 3.692 ( -0.198 0.000 -1.026) 1.045 4.143 ( -1.039 0.000 -1.690) 1.984 4.582 ( 3.007 -0.000 7.642) 8.212 14.467 ( 0.245 -0.000 0.423) 0.489 ======================= Grid point 101 (88/156) ======================= q-point: (-0.12 0.28 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 14.572 0.000 -2.372) 14.764 0.956 ( 13.578 -0.000 4.396) 14.272 1.554 ( 9.738 -0.000 4.087) 10.561 1.590 ( -1.118 -0.000 0.319) 1.163 1.715 ( -4.168 -0.000 2.709) 4.971 2.042 ( 4.351 -0.000 0.758) 4.416 3.124 ( -2.744 0.000 -0.804) 2.859 3.281 ( -0.859 0.000 -0.766) 1.151 3.444 ( -1.426 -0.000 1.061) 1.777 4.229 ( 1.706 -0.000 0.163) 1.714 4.473 ( -8.730 0.000 -5.643) 10.395 14.447 ( -0.420 0.000 -0.081) 0.428 ======================= Grid point 102 (89/156) ======================= q-point: ( 0.45 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 0.000 2.849 -2.291) 3.656 0.839 ( 0.000 9.935 -8.677) 13.191 1.521 ( -0.000 -4.608 3.710) 5.916 1.705 ( 0.000 -0.914 1.008) 1.360 1.819 ( 0.000 6.541 -1.170) 6.645 2.082 ( 0.000 1.791 -0.859) 1.986 3.175 ( -0.000 -2.694 1.077) 2.901 3.352 ( -0.000 -3.773 -6.918) 7.879 3.676 ( -0.000 -0.273 0.248) 0.369 4.000 ( 0.000 2.195 3.702) 4.304 4.190 ( 0.000 0.602 -0.573) 0.831 14.462 ( -0.000 -0.233 0.095) 0.252 ======================= Grid point 107 (90/156) ======================= q-point: ( 0.59 -0.42 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( -4.293 6.103 -5.842) 9.477 1.390 ( -1.882 -0.849 -1.574) 2.597 1.410 ( -8.432 5.423 -0.066) 10.025 1.654 ( 5.775 0.862 -2.185) 6.234 1.820 ( 5.205 -0.843 4.231) 6.760 2.147 ( -2.229 2.422 -0.697) 3.365 3.129 ( 1.701 -4.800 0.272) 5.100 3.207 ( -2.801 -3.096 1.172) 4.336 3.650 ( 8.815 3.938 0.278) 9.659 4.010 ( -7.396 -3.241 -0.189) 8.077 4.259 ( -0.589 0.075 -0.389) 0.710 14.442 ( 0.180 -0.185 0.093) 0.274 ======================= Grid point 108 (91/156) ======================= q-point: ( 0.16 0.17 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 10.720 3.773 4.172) 12.106 1.070 ( 6.794 6.544 8.165) 12.476 1.473 ( 6.627 2.135 -0.122) 6.964 1.561 ( -0.922 -2.580 1.740) 3.245 1.863 ( -2.926 1.321 2.502) 4.070 1.966 ( 4.329 1.105 3.697) 5.799 3.228 ( -2.774 2.189 -2.079) 4.100 3.289 ( 1.226 0.934 -1.243) 1.980 3.546 ( -5.971 -0.149 3.202) 6.777 4.222 ( 0.938 0.301 0.688) 1.202 4.286 ( 0.737 -5.912 -9.070) 10.852 14.451 ( -0.353 -0.048 -0.137) 0.382 ======================= Grid point 110 (92/156) ======================= q-point: (-0.27 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 13.508 -3.153 0.000) 13.871 0.967 ( 16.534 -1.151 0.000) 16.574 1.549 ( 8.244 -3.564 0.000) 8.982 1.563 ( -0.635 2.159 -0.000) 2.250 1.684 ( -4.386 0.267 -0.000) 4.394 2.022 ( 4.814 0.908 0.000) 4.899 3.153 ( -3.522 -1.810 -0.000) 3.960 3.300 ( -0.872 -0.995 0.000) 1.323 3.431 ( -0.807 0.303 -0.000) 0.862 4.228 ( 1.573 -0.049 0.000) 1.574 4.502 ( -8.422 2.569 -0.000) 8.805 14.448 ( -0.410 0.036 -0.000) 0.412 ======================= Grid point 111 (93/156) ======================= q-point: (-0.27 -0.23 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( -15.780 -0.420 -7.199) 17.349 0.836 ( -3.568 -0.740 -13.884) 14.354 1.265 ( -0.139 -4.577 -8.043) 9.255 1.738 ( 0.096 2.233 -1.438) 2.658 1.826 ( -2.451 -1.543 -2.990) 4.163 1.957 ( -0.024 -1.165 -4.724) 4.865 3.150 ( 0.027 -2.424 4.753) 5.335 3.204 ( 0.249 -2.223 3.556) 4.202 3.703 ( -2.107 -0.332 -0.167) 2.140 4.177 ( -0.643 0.029 -1.525) 1.656 4.355 ( 4.975 8.035 6.428) 11.429 14.459 ( 0.194 -0.010 0.396) 0.441 ======================= Grid point 112 (94/156) ======================= q-point: ( 0.30 -0.63 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -1.197 3.936 -0.713) 4.176 1.424 ( -3.570 0.150 -1.057) 3.726 1.449 ( 0.409 0.793 -0.005) 0.893 1.517 ( 1.411 -4.807 -0.922) 5.094 1.670 ( 0.399 -0.525 -3.228) 3.294 2.206 ( -1.086 1.092 0.250) 1.560 3.175 ( 0.509 0.807 -1.495) 1.773 3.337 ( 0.522 1.476 -0.047) 1.566 3.412 ( -0.608 -0.943 -0.004) 1.122 4.203 ( 1.045 0.021 3.327) 3.487 4.263 ( 0.148 -0.075 -0.073) 0.181 14.442 ( 0.033 0.023 0.016) 0.043 ======================= Grid point 113 (95/156) ======================= q-point: ( 0.30 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 0.000 6.588 0.304) 6.595 0.732 ( 0.000 13.716 -5.373) 14.731 1.495 ( 0.000 17.460 8.234) 19.304 1.523 ( 0.000 -1.814 2.382) 2.994 1.722 ( -0.000 -1.741 0.229) 1.756 2.052 ( 0.000 3.148 -2.074) 3.770 3.229 ( -0.000 -2.863 -0.345) 2.883 3.581 ( -0.000 0.981 -10.622) 10.667 3.679 ( -0.000 -0.322 0.095) 0.336 3.990 ( -0.000 -9.386 5.408) 10.832 4.174 ( 0.000 1.517 -0.023) 1.517 14.467 ( -0.000 -0.286 -0.082) 0.298 ======================= Grid point 114 (96/156) ======================= q-point: (-0.13 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 3.613 0.000 -10.443) 11.050 1.322 ( -2.668 0.000 -5.839) 6.420 1.574 ( 6.693 -0.000 1.370) 6.831 1.593 ( -3.456 -0.000 3.010) 4.583 1.792 ( 0.938 -0.000 0.709) 1.176 2.173 ( -2.569 0.000 -0.410) 2.602 3.052 ( -0.730 -0.000 1.149) 1.362 3.216 ( -2.145 -0.000 0.944) 2.344 3.543 ( 7.230 0.000 -1.348) 7.355 4.124 ( -4.503 -0.000 1.872) 4.876 4.254 ( -0.235 0.000 -0.622) 0.665 14.440 ( 0.056 -0.000 0.119) 0.131 ======================= Grid point 116 (97/156) ======================= q-point: ( 0.44 -0.44 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -4.321 8.661 -0.000) 9.679 1.239 ( -8.521 9.419 -0.000) 12.701 1.427 ( -0.779 -1.567 0.000) 1.749 1.723 ( 7.431 2.141 0.000) 7.733 1.725 ( 3.153 -0.872 0.000) 3.271 2.058 ( -6.132 5.859 -0.000) 8.481 3.223 ( 4.750 -3.930 0.000) 6.165 3.255 ( -2.610 -2.818 0.000) 3.841 3.566 ( 6.357 3.733 0.000) 7.372 4.122 ( -5.579 -6.134 0.000) 8.292 4.267 ( -1.188 -0.990 -0.000) 1.546 14.446 ( 0.237 -0.241 0.000) 0.338 ======================= Grid point 120 (98/156) ======================= q-point: (-0.43 -0.24 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -15.047 1.967 -5.196) 16.040 1.023 ( -2.314 5.941 -10.023) 11.879 1.397 ( 1.331 -4.767 1.646) 5.216 1.708 ( -0.937 0.149 0.859) 1.280 1.901 ( 0.369 1.837 -3.425) 3.904 2.095 ( 0.385 0.263 -4.893) 4.915 3.130 ( -1.116 -3.035 2.481) 4.076 3.233 ( 1.231 -5.565 -0.118) 5.701 3.721 ( -4.569 -1.473 -0.192) 4.804 4.059 ( 5.940 8.772 4.430) 11.483 4.210 ( -0.955 0.353 -0.749) 1.264 14.455 ( 0.192 -0.227 0.234) 0.379 ======================= Grid point 122 (99/156) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.257 ( 0.000 7.296 -0.000) 7.296 0.511 ( 0.000 14.698 -0.000) 14.698 0.965 ( 0.000 23.490 -0.000) 23.490 1.511 ( 0.000 0.666 -0.000) 0.666 1.754 ( -0.000 -1.519 0.000) 1.519 2.023 ( 0.000 2.308 -0.000) 2.308 3.280 ( -0.000 -1.643 0.000) 1.643 3.647 ( 0.000 2.568 -0.000) 2.568 3.683 ( -0.000 -0.114 0.000) 0.114 4.131 ( -0.000 -9.838 0.000) 9.838 4.138 ( 0.000 1.845 -0.000) 1.845 14.474 ( -0.000 -0.260 0.000) 0.260 ======================= Grid point 123 (100/156) ======================= q-point: ( 0.14 -0.64 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 0.000 6.210 0.000) 6.210 1.422 ( 0.000 3.068 0.000) 3.068 1.455 ( -0.000 -2.088 0.000) 2.088 1.624 ( 0.000 -4.279 0.000) 4.279 1.715 ( 0.000 -0.938 -0.000) 0.938 2.185 ( 0.000 0.534 0.000) 0.534 3.155 ( 0.000 2.622 0.000) 2.622 3.297 ( 0.000 2.193 0.000) 2.193 3.433 ( 0.000 -0.943 0.000) 0.943 4.173 ( 0.000 -0.453 0.000) 0.453 4.261 ( 0.000 0.271 0.000) 0.271 14.441 ( 0.000 0.040 0.000) 0.040 ======================= Grid point 126 (101/156) ======================= q-point: (-0.29 0.45 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 3.635 2.324 -7.706) 8.831 1.432 ( -0.269 -0.530 -2.848) 2.910 1.534 ( 1.664 0.838 1.987) 2.724 1.556 ( 3.613 -0.317 -0.377) 3.647 1.732 ( 1.533 2.038 4.394) 5.080 2.174 ( 0.377 -0.784 0.187) 0.890 3.058 ( -1.234 -2.150 0.715) 2.580 3.219 ( -2.996 -1.638 0.453) 3.444 3.542 ( 7.173 1.468 -0.234) 7.325 4.123 ( -8.200 -0.703 -0.777) 8.267 4.264 ( 0.054 0.016 -0.335) 0.340 14.439 ( -0.026 -0.061 0.059) 0.089 ======================= Grid point 129 (102/156) ======================= q-point: (-0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 16.888 -0.000 0.000) 16.888 0.634 ( 13.604 -0.000 0.000) 13.604 1.243 ( 16.490 -0.000 0.000) 16.490 1.574 ( 1.532 -0.000 0.000) 1.532 1.756 ( -2.619 0.000 -0.000) 2.619 1.986 ( 1.556 -0.000 0.000) 1.556 3.192 ( -2.964 0.000 -0.000) 2.964 3.302 ( -0.321 0.000 -0.000) 0.321 3.470 ( -2.786 0.000 -0.000) 2.786 4.185 ( 2.310 -0.000 0.000) 2.310 4.706 ( -8.019 0.000 -0.000) 8.019 14.458 ( -0.548 0.000 -0.000) 0.548 ======================= Grid point 130 (103/156) ======================= q-point: (-0.15 -0.35 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( -9.378 0.000 -10.596) 14.150 0.912 ( -6.352 0.000 -12.362) 13.898 1.303 ( -8.162 0.000 -7.525) 11.101 1.760 ( 2.535 0.000 -4.917) 5.532 1.814 ( -0.344 -0.000 2.271) 2.297 1.976 ( -2.626 0.000 -3.516) 4.389 3.106 ( 0.775 -0.000 3.670) 3.751 3.194 ( -0.882 -0.000 3.380) 3.493 3.714 ( 1.451 0.000 -2.416) 2.818 4.198 ( -1.279 0.000 -1.505) 1.975 4.315 ( 5.989 -0.000 9.858) 11.535 14.454 ( 0.312 -0.000 0.397) 0.505 ======================= Grid point 131 (104/156) ======================= q-point: (-0.58 0.25 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 10.105 -4.168 -1.581) 11.044 1.306 ( 5.199 -5.287 -4.079) 8.463 1.452 ( -0.127 2.447 0.653) 2.536 1.543 ( -1.095 2.404 0.938) 2.803 1.778 ( -6.949 -0.051 -3.138) 7.625 2.133 ( 5.782 -2.920 -1.198) 6.587 3.201 ( -1.989 -0.104 -0.618) 2.085 3.331 ( 1.173 -0.456 0.163) 1.269 3.443 ( -3.888 -0.127 -0.776) 3.967 4.199 ( 1.265 2.232 3.336) 4.209 4.263 ( 0.450 0.345 1.191) 1.319 14.445 ( -0.201 0.037 0.036) 0.208 ======================= Grid point 132 (105/156) ======================= q-point: ( 0.42 -0.25 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( -14.697 5.481 -1.617) 15.768 0.991 ( -1.669 10.527 -4.741) 11.666 1.444 ( 1.449 -3.750 1.656) 4.348 1.708 ( -1.407 -0.468 -0.029) 1.483 1.801 ( -0.788 10.644 2.464) 10.954 2.091 ( 2.527 3.735 -1.126) 4.648 3.173 ( -1.312 -3.832 0.484) 4.079 3.423 ( 5.812 -6.381 -4.561) 9.762 3.768 ( -5.346 0.677 -1.556) 5.609 3.882 ( 1.853 -1.495 3.226) 4.009 4.209 ( -0.957 0.977 -0.379) 1.419 14.458 ( 0.234 -0.343 0.064) 0.420 ======================= Grid point 135 (106/156) ======================= q-point: (-0.44 0.44 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( -1.498 4.534 -0.000) 4.775 1.466 ( -3.198 1.526 -0.000) 3.544 1.513 ( 12.548 -1.509 0.000) 12.639 1.541 ( -4.230 7.508 -0.000) 8.618 1.604 ( 6.220 -1.175 0.000) 6.330 2.196 ( -0.977 -0.708 -0.000) 1.206 3.102 ( 0.169 -2.793 0.000) 2.798 3.257 ( -2.854 -2.425 -0.000) 3.745 3.506 ( 5.601 2.204 0.000) 6.019 4.167 ( -7.704 -2.550 -0.000) 8.115 4.265 ( 0.257 0.125 0.000) 0.286 14.440 ( -0.005 -0.132 0.000) 0.132 ======================= Grid point 139 (107/156) ======================= q-point: (-0.30 -0.36 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 422 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -10.008 2.953 -9.889) 14.376 1.160 ( -7.149 -1.552 -8.645) 11.325 1.365 ( -3.737 0.540 0.156) 3.779 1.734 ( 0.625 2.013 0.903) 2.293 1.870 ( 2.443 -2.209 -1.769) 3.738 2.090 ( -0.391 -0.343 -6.498) 6.519 3.078 ( 0.018 -3.325 2.578) 4.207 3.149 ( -1.348 -2.158 3.086) 4.000 3.760 ( -1.063 -0.754 -2.009) 2.395 4.084 ( 6.346 5.645 7.191) 11.129 4.229 ( -0.853 -0.228 -0.882) 1.247 14.447 ( 0.238 -0.092 0.295) 0.390 ======================= Grid point 141 (108/156) ======================= q-point: ( 0.26 -0.26 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -14.670 6.871 -0.000) 16.199 0.804 ( -1.116 13.340 -0.000) 13.387 1.433 ( -3.249 19.437 -0.000) 19.707 1.490 ( 0.798 -2.301 0.000) 2.435 1.739 ( -1.616 -1.427 0.000) 2.155 2.032 ( 4.004 3.306 0.000) 5.193 3.241 ( -0.909 -2.991 0.000) 3.126 3.553 ( 8.405 -1.459 0.000) 8.530 3.690 ( 3.307 4.822 -0.000) 5.848 4.043 ( -9.661 -12.781 0.000) 16.022 4.187 ( -1.443 1.513 -0.000) 2.091 14.465 ( 0.308 -0.330 0.000) 0.452 ======================= Grid point 142 (109/156) ======================= q-point: ( 0.26 0.24 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 9.653 2.968 0.976) 10.146 1.373 ( 2.817 2.581 2.768) 4.718 1.440 ( 1.198 -3.717 -0.603) 3.951 1.528 ( -0.483 -1.742 -0.734) 1.952 1.811 ( -7.087 0.015 0.156) 7.089 2.157 ( 4.208 0.975 1.170) 4.475 3.203 ( -1.060 1.133 -0.535) 1.641 3.325 ( 1.327 1.206 -0.396) 1.836 3.458 ( -4.820 -0.802 0.561) 4.918 4.143 ( 2.517 -0.531 -1.382) 2.920 4.258 ( 0.624 0.119 0.074) 0.640 14.444 ( -0.183 0.022 -0.034) 0.187 ======================= Grid point 143 (110/156) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.219 ( -0.000 0.000 -7.775) 7.775 0.495 ( -0.000 0.000 -14.679) 14.679 0.907 ( -0.000 0.000 -21.002) 21.002 1.654 ( -0.000 0.000 -7.924) 7.924 1.763 ( 0.000 -0.000 1.337) 1.337 1.929 ( 0.000 -0.000 1.135) 1.135 3.206 ( 0.000 -0.000 4.083) 4.083 3.247 ( 0.000 -0.000 2.987) 2.987 3.680 ( 0.000 -0.000 0.205) 0.205 4.133 ( -0.000 0.000 -1.804) 1.804 4.617 ( 0.000 -0.000 4.886) 4.886 14.470 ( 0.000 -0.000 0.447) 0.447 ======================= Grid point 144 (111/156) ======================= q-point: (-0.17 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 12.115 0.000 -6.939) 13.961 1.220 ( 13.109 -0.000 1.910) 13.247 1.553 ( -2.435 0.000 -0.803) 2.564 1.612 ( -4.047 -0.000 2.063) 4.542 1.705 ( 4.176 -0.000 3.673) 5.561 2.127 ( 3.627 -0.000 1.854) 4.074 3.073 ( -2.338 0.000 -0.040) 2.338 3.254 ( -2.022 0.000 -0.231) 2.035 3.454 ( 2.732 -0.000 -0.049) 2.733 4.255 ( 0.933 0.000 -0.161) 0.947 4.294 ( -9.345 0.000 -3.255) 9.895 14.441 ( -0.238 0.000 -0.008) 0.238 ======================= Grid point 150 (112/156) ======================= q-point: ( 0.54 -0.37 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( -11.414 6.023 -5.838) 14.165 1.222 ( -7.028 5.605 -1.302) 9.083 1.366 ( -0.543 -2.316 -0.138) 2.383 1.713 ( 0.182 -0.574 -0.372) 0.707 1.905 ( 3.658 1.666 -0.491) 4.049 2.134 ( 1.016 4.384 -0.987) 4.607 3.134 ( -2.113 -3.995 0.485) 4.545 3.194 ( 2.386 -6.800 0.533) 7.226 3.818 ( 4.706 1.238 -0.654) 4.910 3.875 ( -3.078 1.503 2.124) 4.030 4.242 ( -1.020 0.266 -0.476) 1.156 14.447 ( 0.249 -0.254 0.129) 0.378 ======================= Grid point 153 (113/156) ======================= q-point: (-0.32 0.32 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 14.209 -1.526 0.000) 14.291 1.268 ( 13.245 0.539 0.000) 13.255 1.539 ( -1.590 1.848 -0.000) 2.438 1.592 ( -4.630 0.445 -0.000) 4.652 1.650 ( 2.618 0.876 0.000) 2.761 2.118 ( 4.244 -1.144 0.000) 4.395 3.092 ( -2.702 -1.574 -0.000) 3.127 3.270 ( -2.180 -1.316 -0.000) 2.546 3.448 ( 2.763 0.649 0.000) 2.838 4.252 ( 0.689 0.374 0.000) 0.784 4.325 ( -9.336 0.252 -0.000) 9.340 14.441 ( -0.249 -0.028 -0.000) 0.251 ======================= Grid point 154 (114/156) ======================= q-point: (-0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( -0.000 -1.222 -8.104) 8.196 0.805 ( -0.000 -1.159 -14.510) 14.556 1.271 ( -0.000 -5.043 -8.427) 9.820 1.727 ( 0.000 0.135 2.063) 2.067 1.801 ( -0.000 0.298 -7.780) 7.786 1.960 ( -0.000 -1.349 -4.376) 4.580 3.149 ( 0.000 -1.972 5.008) 5.382 3.208 ( 0.000 -2.759 3.881) 4.762 3.676 ( 0.000 -0.092 0.325) 0.338 4.171 ( -0.000 -0.216 -1.699) 1.712 4.410 ( 0.000 8.874 5.525) 10.453 14.461 ( 0.000 -0.013 0.415) 0.416 ======================= Grid point 157 (115/156) ======================= q-point: (-0.18 -0.48 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -1.789 0.000 -11.206) 11.348 1.233 ( -5.368 0.000 -8.781) 10.292 1.506 ( -6.442 -0.000 1.139) 6.542 1.719 ( 7.144 -0.000 -0.647) 7.173 1.785 ( -1.046 -0.000 1.943) 2.206 2.114 ( -2.577 0.000 -4.010) 4.766 3.044 ( -0.165 -0.000 2.074) 2.080 3.170 ( -2.440 -0.000 2.274) 3.335 3.699 ( 7.118 0.000 -3.016) 7.730 4.066 ( -0.519 -0.000 7.116) 7.135 4.243 ( -0.820 0.000 -0.987) 1.283 14.442 ( 0.191 -0.000 0.236) 0.303 ======================= Grid point 159 (116/156) ======================= q-point: ( 0.39 -0.39 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( -14.064 7.753 -0.000) 16.060 1.067 ( -2.440 9.652 -0.000) 9.956 1.419 ( 0.049 -2.816 0.000) 2.816 1.745 ( -0.881 -1.174 0.000) 1.468 1.794 ( -0.361 9.960 -0.000) 9.967 2.021 ( 3.035 4.916 -0.000) 5.778 3.206 ( -2.353 -3.637 0.000) 4.331 3.332 ( 6.390 -5.578 0.000) 8.482 3.698 ( 6.727 5.689 0.000) 8.810 3.993 ( -7.754 -8.882 0.000) 11.790 4.239 ( -1.520 0.467 -0.000) 1.590 14.452 ( 0.316 -0.320 0.000) 0.450 ======================= Grid point 163 (117/156) ======================= q-point: (-0.48 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( -0.000 1.414 -5.462) 5.642 1.005 ( -0.000 6.006 -10.403) 12.012 1.415 ( -0.000 -5.536 1.992) 5.883 1.690 ( 0.000 -0.603 1.972) 2.062 1.907 ( -0.000 2.551 -4.893) 5.518 2.100 ( -0.000 0.344 -5.473) 5.484 3.118 ( -0.000 -2.939 2.723) 4.007 3.247 ( -0.000 -6.172 -0.874) 6.234 3.671 ( 0.000 -0.175 0.368) 0.408 4.123 ( 0.000 8.928 4.676) 10.079 4.198 ( -0.000 0.244 -1.091) 1.118 14.457 ( -0.000 -0.248 0.241) 0.346 ======================= Grid point 168 (118/156) ======================= q-point: (-0.34 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -3.107 3.468 -5.582) 7.269 1.378 ( -3.425 -0.382 -3.609) 4.990 1.487 ( -6.981 2.455 -2.476) 7.804 1.680 ( 4.350 1.829 0.287) 4.727 1.781 ( 4.840 -2.825 3.567) 6.643 2.174 ( 0.389 0.634 -2.159) 2.284 3.046 ( -0.034 -3.177 0.896) 3.301 3.155 ( -3.470 -2.020 1.324) 4.228 3.715 ( 9.678 2.416 -0.552) 9.990 3.974 ( -6.632 -0.668 1.935) 6.941 4.259 ( -0.572 -0.029 -0.515) 0.771 14.440 ( 0.126 -0.094 0.122) 0.199 ======================= Grid point 171 (119/156) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 14.706 -0.000 0.000) 14.706 0.957 ( 17.489 -0.000 0.000) 17.489 1.507 ( 10.377 -0.000 0.000) 10.377 1.587 ( -0.349 0.000 -0.000) 0.349 1.686 ( -4.413 0.000 -0.000) 4.413 2.037 ( 3.592 -0.000 0.000) 3.592 3.132 ( -3.110 0.000 -0.000) 3.110 3.289 ( -1.087 0.000 -0.000) 1.087 3.434 ( -0.672 0.000 -0.000) 0.672 4.227 ( 1.880 -0.000 0.000) 1.880 4.530 ( -9.863 0.000 -0.000) 9.863 14.448 ( -0.456 0.000 -0.000) 0.456 ======================= Grid point 172 (120/156) ======================= q-point: (-0.20 -0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( -16.616 0.000 -8.035) 18.457 0.811 ( -3.732 0.000 -13.832) 14.326 1.227 ( -0.586 0.000 -11.340) 11.356 1.776 ( -3.475 -0.000 2.838) 4.487 1.793 ( 0.999 0.000 -6.772) 6.845 1.947 ( -0.283 0.000 -4.263) 4.273 3.117 ( 0.343 -0.000 4.463) 4.476 3.183 ( -0.242 -0.000 3.788) 3.796 3.700 ( -1.970 0.000 -0.082) 1.972 4.177 ( -0.830 0.000 -1.781) 1.965 4.442 ( 5.903 -0.000 7.408) 9.472 14.459 ( 0.195 -0.000 0.474) 0.512 ======================= Grid point 174 (121/156) ======================= q-point: ( 0.37 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 0.000 5.481 -1.581) 5.705 0.977 ( 0.000 10.750 -5.221) 11.951 1.463 ( -0.000 -3.935 2.217) 4.516 1.687 ( -0.000 -1.757 0.837) 1.946 1.795 ( 0.000 12.498 2.495) 12.745 2.118 ( 0.000 3.554 -2.425) 4.302 3.160 ( -0.000 -4.017 0.550) 4.055 3.507 ( -0.000 -9.411 -8.277) 12.533 3.671 ( -0.000 -0.402 0.187) 0.443 3.917 ( 0.000 3.043 4.836) 5.713 4.199 ( 0.000 1.058 -0.406) 1.133 14.460 ( -0.000 -0.372 0.059) 0.377 ======================= Grid point 177 (122/156) ======================= q-point: ( 0.51 -0.51 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -3.311 5.448 -0.000) 6.375 1.411 ( -2.437 -0.014 -0.000) 2.437 1.413 ( -9.406 8.055 -0.000) 12.384 1.703 ( 2.987 -1.345 0.000) 3.276 1.744 ( 10.661 0.055 0.000) 10.661 2.152 ( -2.384 3.429 -0.000) 4.176 3.128 ( 2.396 -5.247 0.000) 5.768 3.195 ( -3.410 -3.116 0.000) 4.619 3.646 ( 8.474 4.150 0.000) 9.436 4.014 ( -7.836 -4.231 -0.000) 8.905 4.263 ( -0.517 0.091 -0.000) 0.525 14.442 ( 0.157 -0.204 0.000) 0.257 ======================= Grid point 181 (123/156) ======================= q-point: (-0.35 -0.31 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -16.213 1.118 -7.376) 17.847 1.073 ( -2.423 -0.628 -10.689) 10.978 1.338 ( 0.166 -0.764 -0.478) 0.916 1.711 ( -2.275 0.229 2.655) 3.504 1.912 ( 1.614 -0.414 -4.763) 5.046 2.096 ( 0.653 -0.071 -8.873) 8.897 3.070 ( -0.631 -2.808 3.417) 4.467 3.140 ( 0.117 -3.273 3.156) 4.548 3.704 ( -3.160 -0.454 0.047) 3.193 4.200 ( 1.280 1.999 0.052) 2.374 4.238 ( 4.259 4.908 4.951) 8.169 14.451 ( 0.159 -0.121 0.345) 0.399 ======================= Grid point 183 (124/156) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( 0.000 7.434 -0.000) 7.434 0.794 ( 0.000 13.501 -0.000) 13.501 1.404 ( 0.000 20.698 -0.000) 20.698 1.500 ( -0.000 -1.889 0.000) 1.889 1.719 ( -0.000 -2.003 0.000) 2.003 2.076 ( 0.000 3.133 -0.000) 3.133 3.232 ( -0.000 -3.233 0.000) 3.233 3.678 ( -0.000 -0.364 0.000) 0.364 3.724 ( 0.000 5.265 -0.000) 5.265 3.899 ( -0.000 -13.578 0.000) 13.578 4.174 ( 0.000 1.736 -0.000) 1.736 14.468 ( -0.000 -0.375 0.000) 0.375 ======================= Grid point 184 (125/156) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 0.000 4.622 0.000) 4.622 1.430 ( 0.000 -0.111 0.000) 0.111 1.453 ( 0.000 0.463 0.000) 0.463 1.528 ( 0.000 -4.552 0.000) 4.552 1.703 ( 0.000 -0.306 0.000) 0.306 2.204 ( 0.000 0.876 0.000) 0.876 3.192 ( 0.000 1.009 0.000) 1.009 3.338 ( 0.000 1.600 0.000) 1.600 3.412 ( 0.000 -1.018 0.000) 1.018 4.167 ( 0.000 -0.145 0.000) 0.145 4.264 ( 0.000 0.068 0.000) 0.068 14.442 ( 0.000 0.021 0.000) 0.021 ======================= Grid point 187 (126/156) ======================= q-point: (-0.22 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 3.755 0.000 -7.921) 8.765 1.417 ( 2.904 0.000 -4.261) 5.157 1.541 ( 5.281 -0.000 2.087) 5.679 1.550 ( -1.305 -0.000 0.698) 1.480 1.754 ( 0.413 -0.000 3.279) 3.305 2.167 ( 0.619 -0.000 0.730) 0.957 3.035 ( -1.550 -0.000 0.654) 1.682 3.202 ( -3.187 -0.000 0.467) 3.222 3.558 ( 7.792 -0.000 -0.300) 7.798 4.117 ( -8.597 0.000 -0.576) 8.616 4.264 ( 0.075 0.000 -0.416) 0.423 14.438 ( -0.040 -0.000 0.065) 0.077 ======================= Grid point 193 (127/156) ======================= q-point: ( 0.49 -0.32 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -15.545 4.231 -3.544) 16.495 1.156 ( -1.468 6.146 -3.975) 7.465 1.369 ( 0.687 -3.558 0.873) 3.728 1.684 ( -2.301 -1.342 1.258) 2.946 1.958 ( 1.744 4.471 -2.303) 5.324 2.170 ( 2.054 4.320 -2.876) 5.581 3.094 ( -1.602 -3.985 1.332) 4.497 3.250 ( 2.735 -9.840 -1.213) 10.284 3.725 ( -5.489 -1.998 -0.158) 5.843 3.987 ( 5.663 7.802 2.869) 10.059 4.223 ( -0.805 0.451 -0.551) 1.075 14.451 ( 0.180 -0.320 0.146) 0.395 ======================= Grid point 196 (128/156) ======================= q-point: (-0.37 0.37 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( -0.719 2.653 -0.000) 2.748 1.487 ( 13.412 -1.110 0.000) 13.458 1.495 ( -3.720 1.063 -0.000) 3.869 1.583 ( 5.513 -0.901 0.000) 5.586 1.658 ( -2.111 4.160 -0.000) 4.665 2.171 ( 1.365 -1.270 0.000) 1.865 3.051 ( -1.419 -2.115 0.000) 2.547 3.215 ( -3.383 -1.646 -0.000) 3.763 3.544 ( 7.092 1.506 0.000) 7.250 4.133 ( -9.369 -0.885 -0.000) 9.410 4.268 ( 0.160 0.096 0.000) 0.186 14.438 ( -0.059 -0.067 0.000) 0.089 ======================= Grid point 200 (129/156) ======================= q-point: (-0.23 -0.43 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -12.445 0.000 -9.698) 15.778 1.131 ( -4.811 0.000 -10.386) 11.446 1.375 ( -4.606 0.000 -0.415) 4.624 1.763 ( -1.613 -0.000 3.147) 3.536 1.837 ( 4.742 0.000 -3.057) 5.642 2.086 ( -0.314 0.000 -7.581) 7.587 3.043 ( -0.073 -0.000 2.784) 2.785 3.128 ( -1.650 -0.000 3.476) 3.848 3.753 ( -1.450 0.000 -1.784) 2.299 4.145 ( 7.957 -0.000 8.046) 11.316 4.225 ( -1.005 0.000 -1.246) 1.600 14.447 ( 0.223 -0.000 0.332) 0.400 ======================= Grid point 202 (130/156) ======================= q-point: ( 0.34 -0.34 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -14.999 6.450 -0.000) 16.327 1.035 ( -0.911 9.880 -0.000) 9.922 1.429 ( 0.884 -3.530 0.000) 3.639 1.707 ( -2.399 -1.785 -0.000) 2.990 1.774 ( -0.815 14.634 -0.000) 14.656 2.104 ( 3.909 4.028 -0.000) 5.613 3.168 ( -1.385 -4.271 0.000) 4.490 3.470 ( 7.649 -7.692 0.000) 10.848 3.810 ( 4.290 7.163 -0.000) 8.349 3.824 ( -9.246 -8.339 0.000) 12.451 4.213 ( -0.973 1.074 -0.000) 1.449 14.457 ( 0.238 -0.395 0.000) 0.461 ======================= Grid point 211 (131/156) ======================= q-point: (-0.39 -0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( -13.402 3.518 -6.747) 15.411 1.291 ( -5.305 0.995 -4.362) 6.940 1.342 ( -2.666 0.321 1.133) 2.915 1.703 ( -1.140 -0.311 1.853) 2.197 1.899 ( 5.798 -1.663 -0.975) 6.110 2.202 ( 2.294 2.384 -4.619) 5.681 3.048 ( -0.248 -4.085 0.551) 4.129 3.096 ( -1.984 -2.855 2.451) 4.254 3.793 ( -4.159 -1.090 -1.493) 4.552 3.970 ( 8.148 4.483 4.626) 10.386 4.244 ( -0.887 -0.023 -0.600) 1.071 14.443 ( 0.186 -0.139 0.171) 0.288 ======================= Grid point 214 (132/156) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 14.608 -0.000 0.000) 14.608 1.274 ( 14.079 -0.000 0.000) 14.079 1.561 ( -2.195 0.000 -0.000) 2.195 1.594 ( -4.556 0.000 -0.000) 4.556 1.654 ( 4.936 -0.000 0.000) 4.936 2.110 ( 3.382 -0.000 0.000) 3.382 3.074 ( -2.719 0.000 -0.000) 2.719 3.256 ( -2.321 0.000 -0.000) 2.321 3.455 ( 3.046 -0.000 0.000) 3.046 4.256 ( 1.079 -0.000 0.000) 1.079 4.328 ( -10.569 0.000 -0.000) 10.569 14.441 ( -0.274 0.000 -0.000) 0.274 ======================= Grid point 215 (133/156) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( -0.000 0.000 -9.083) 9.083 0.774 ( -0.000 0.000 -14.390) 14.390 1.231 ( -0.000 0.000 -11.948) 11.948 1.729 ( 0.000 -0.000 2.260) 2.260 1.803 ( -0.000 0.000 -7.419) 7.419 1.948 ( -0.000 0.000 -4.277) 4.277 3.120 ( 0.000 -0.000 4.788) 4.788 3.182 ( 0.000 -0.000 3.862) 3.862 3.675 ( 0.000 -0.000 0.297) 0.297 4.168 ( -0.000 0.000 -1.879) 1.879 4.506 ( 0.000 -0.000 6.717) 6.717 14.461 ( 0.000 -0.000 0.501) 0.501 ======================= Grid point 220 (134/156) ======================= q-point: ( 0.46 -0.46 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -15.897 6.573 -0.000) 17.202 1.219 ( -2.151 5.839 -0.000) 6.223 1.373 ( -1.310 -1.682 0.000) 2.132 1.716 ( -1.345 -1.730 0.000) 2.192 1.910 ( 5.930 2.172 0.000) 6.315 2.141 ( 1.689 6.520 -0.000) 6.735 3.130 ( -3.080 -3.820 0.000) 4.907 3.190 ( 3.717 -8.164 0.000) 8.970 3.818 ( 8.576 6.118 0.000) 10.535 3.862 ( -7.625 -4.343 -0.000) 8.775 4.247 ( -0.990 0.300 -0.000) 1.034 14.446 ( 0.236 -0.280 0.000) 0.366 ======================= Grid point 224 (135/156) ======================= q-point: (-0.40 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( -0.000 0.477 -7.746) 7.761 1.050 ( -0.000 -1.107 -10.927) 10.983 1.345 ( -0.000 -1.083 -0.261) 1.114 1.682 ( 0.000 -0.285 2.654) 2.669 1.928 ( -0.000 0.018 -5.661) 5.661 2.104 ( -0.000 0.109 -9.621) 9.622 3.063 ( 0.000 -2.526 3.841) 4.598 3.142 ( -0.000 -3.776 3.023) 4.837 3.669 ( 0.000 -0.042 0.347) 0.349 4.200 ( -0.000 0.035 -1.372) 1.372 4.295 ( 0.000 7.221 6.269) 9.562 14.453 ( 0.000 -0.134 0.362) 0.386 ======================= Grid point 229 (136/156) ======================= q-point: (-0.27 -0.57 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( -2.657 0.000 -3.959) 4.767 1.372 ( -4.105 0.000 -5.635) 6.972 1.511 ( -5.979 0.000 -3.497) 6.926 1.718 ( 9.405 -0.000 0.625) 9.426 1.731 ( -1.678 -0.000 3.871) 4.219 2.179 ( 1.370 0.000 -2.603) 2.941 3.014 ( -0.644 -0.000 1.085) 1.262 3.134 ( -3.674 -0.000 1.393) 3.929 3.739 ( 9.499 0.000 -1.090) 9.561 3.970 ( -5.675 -0.000 2.947) 6.395 4.259 ( -0.605 0.000 -0.592) 0.847 14.439 ( 0.106 -0.000 0.132) 0.169 ======================= Grid point 235 (137/156) ======================= q-point: ( 0.44 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 0.000 3.711 -3.515) 5.111 1.143 ( 0.000 5.943 -4.181) 7.266 1.379 ( -0.000 -4.083 1.320) 4.291 1.655 ( 0.000 -1.379 1.533) 2.062 1.975 ( 0.000 5.396 -2.439) 5.922 2.193 ( 0.000 4.100 -3.869) 5.637 3.078 ( -0.000 -4.090 1.537) 4.370 3.281 ( -0.000 -11.644 -2.079) 11.828 3.665 ( 0.000 -0.199 0.238) 0.310 4.045 ( 0.000 8.108 3.252) 8.736 4.215 ( -0.000 0.508 -0.643) 0.820 14.453 ( -0.000 -0.349 0.151) 0.380 ======================= Grid point 238 (138/156) ======================= q-point: (-0.42 -0.58 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( -3.064 2.438 -0.000) 3.916 1.421 ( -3.748 0.731 -0.000) 3.819 1.544 ( -10.084 4.933 -0.000) 11.226 1.675 ( 2.598 -1.349 0.000) 2.928 1.728 ( 10.982 -1.442 0.000) 11.076 2.195 ( 1.720 1.136 0.000) 2.061 3.038 ( 0.060 -3.426 0.000) 3.427 3.142 ( -4.013 -2.070 -0.000) 4.516 3.717 ( 10.278 2.810 0.000) 10.655 3.959 ( -8.361 -1.540 -0.000) 8.501 4.264 ( -0.508 0.038 -0.000) 0.510 14.439 ( 0.098 -0.103 0.000) 0.142 ======================= Grid point 243 (139/156) ======================= q-point: (-0.28 -0.38 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -16.830 0.000 -8.088) 18.673 1.054 ( -2.877 0.000 -11.375) 11.733 1.338 ( -0.090 0.000 -1.196) 1.200 1.714 ( -2.942 -0.000 3.429) 4.518 1.904 ( 2.200 0.000 -4.736) 5.222 2.095 ( 0.843 0.000 -10.352) 10.386 3.038 ( -0.361 -0.000 3.616) 3.634 3.109 ( -0.381 -0.000 3.934) 3.952 3.700 ( -2.837 0.000 0.068) 2.838 4.208 ( -0.685 0.000 -1.402) 1.560 4.302 ( 6.645 -0.000 7.188) 9.789 14.450 ( 0.147 -0.000 0.396) 0.422 ======================= Grid point 245 (140/156) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 0.000 6.461 -0.000) 6.461 1.027 ( 0.000 9.855 -0.000) 9.855 1.442 ( -0.000 -3.702 0.000) 3.702 1.678 ( -0.000 -2.101 0.000) 2.101 1.766 ( 0.000 15.740 -0.000) 15.740 2.145 ( 0.000 3.854 -0.000) 3.854 3.154 ( -0.000 -4.511 0.000) 4.511 3.606 ( -0.000 -15.743 0.000) 15.743 3.670 ( -0.000 -0.440 0.000) 0.440 3.853 ( 0.000 7.698 -0.000) 7.698 4.204 ( 0.000 1.207 -0.000) 1.207 14.460 ( -0.000 -0.431 0.000) 0.431 ======================= Grid point 255 (141/156) ======================= q-point: (-0.44 -0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( -16.605 2.331 -4.965) 17.487 1.227 ( -2.061 0.988 -5.199) 5.680 1.323 ( -0.033 -0.680 1.032) 1.236 1.662 ( -2.393 -0.802 2.217) 3.359 1.986 ( 2.952 -0.792 -2.746) 4.109 2.249 ( 2.123 3.187 -6.402) 7.460 3.023 ( -1.548 -3.037 1.603) 3.767 3.090 ( 0.612 -5.432 1.865) 5.776 3.703 ( -3.805 -0.491 0.033) 3.837 4.125 ( 6.238 5.512 4.113) 9.285 4.228 ( -0.672 0.075 -0.625) 0.921 14.446 ( 0.132 -0.184 0.200) 0.303 ======================= Grid point 258 (142/156) ======================= q-point: (-0.30 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -0.544 0.000 -0.000) 0.544 1.474 ( 13.207 -0.000 0.000) 13.207 1.505 ( -3.492 0.000 -0.000) 3.492 1.573 ( 4.720 -0.000 0.000) 4.720 1.699 ( -0.753 0.000 -0.000) 0.753 2.158 ( 1.799 -0.000 0.000) 1.799 3.029 ( -1.845 0.000 -0.000) 1.845 3.198 ( -3.589 0.000 -0.000) 3.589 3.559 ( 7.714 -0.000 0.000) 7.714 4.126 ( -9.949 0.000 -0.000) 9.949 4.269 ( 0.180 -0.000 0.000) 0.180 14.437 ( -0.075 0.000 -0.000) 0.075 ======================= Grid point 264 (143/156) ======================= q-point: ( 0.41 -0.41 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( -15.810 5.127 -0.000) 16.621 1.188 ( -1.051 5.742 -0.000) 5.837 1.363 ( 0.158 -2.943 0.000) 2.948 1.671 ( -2.643 -1.840 -0.000) 3.221 1.981 ( 1.912 5.709 -0.000) 6.021 2.198 ( 3.092 5.810 -0.000) 6.582 3.081 ( -1.819 -4.347 0.000) 4.713 3.264 ( 3.492 -11.620 0.000) 12.133 3.727 ( -5.801 -2.357 -0.000) 6.262 3.958 ( 5.318 7.467 -0.000) 9.167 4.229 ( -0.754 0.504 -0.000) 0.907 14.450 ( 0.175 -0.352 0.000) 0.393 ======================= Grid point 273 (144/156) ======================= q-point: (-0.32 -0.52 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -14.392 0.000 -6.868) 15.947 1.291 ( -3.935 0.000 -6.194) 7.338 1.353 ( -4.116 -0.000 1.847) 4.511 1.701 ( -1.945 -0.000 3.123) 3.679 1.875 ( 6.512 0.000 -1.087) 6.602 2.225 ( 3.040 0.000 -6.073) 6.791 3.006 ( -0.379 -0.000 1.051) 1.117 3.068 ( -2.711 -0.000 2.622) 3.771 3.783 ( -4.397 0.000 -1.374) 4.606 4.017 ( 9.304 -0.000 5.223) 10.670 4.244 ( -0.872 0.000 -0.698) 1.117 14.442 ( 0.160 -0.000 0.187) 0.245 ======================= Grid point 282 (145/156) ======================= q-point: (-0.47 -0.53 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 249 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -17.415 3.929 -0.000) 17.853 1.300 ( -1.967 2.518 -0.000) 3.195 1.354 ( -2.865 -0.368 -0.000) 2.888 1.682 ( -1.453 -1.508 0.000) 2.095 1.907 ( 7.298 -1.623 0.000) 7.476 2.248 ( 3.466 3.887 -0.000) 5.208 3.050 ( 1.062 -5.189 0.000) 5.297 3.065 ( -3.604 -2.482 -0.000) 4.376 3.810 ( -6.758 -1.319 -0.000) 6.885 3.922 ( 10.004 4.014 0.000) 10.779 4.250 ( -0.862 0.045 -0.000) 0.863 14.441 ( 0.166 -0.153 0.000) 0.225 ======================= Grid point 287 (146/156) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -0.000 0.000 -8.574) 8.574 1.025 ( -0.000 0.000 -11.720) 11.720 1.342 ( -0.000 0.000 -0.906) 0.906 1.679 ( 0.000 -0.000 2.894) 2.894 1.925 ( -0.000 0.000 -5.333) 5.333 2.105 ( -0.000 0.000 -11.162) 11.162 3.034 ( 0.000 -0.000 4.071) 4.071 3.106 ( 0.000 -0.000 3.931) 3.931 3.669 ( 0.000 -0.000 0.308) 0.308 4.200 ( -0.000 0.000 -1.454) 1.454 4.371 ( 0.000 -0.000 7.221) 7.221 14.452 ( 0.000 -0.000 0.418) 0.418 ======================= Grid point 298 (147/156) ======================= q-point: (-0.49 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( -0.000 1.810 -4.993) 5.311 1.206 ( -0.000 0.583 -5.315) 5.347 1.325 ( 0.000 -0.962 1.254) 1.580 1.634 ( 0.000 -0.742 2.109) 2.236 2.014 ( -0.000 -0.504 -3.230) 3.269 2.271 ( -0.000 3.329 -7.021) 7.770 3.007 ( -0.000 -2.914 2.065) 3.571 3.098 ( -0.000 -6.209 1.548) 6.399 3.664 ( 0.000 0.005 0.221) 0.221 4.189 ( 0.000 5.758 4.390) 7.240 4.221 ( -0.000 0.136 -0.746) 0.758 14.448 ( 0.000 -0.204 0.210) 0.293 ======================= Grid point 301 (148/156) ======================= q-point: (-0.35 -0.65 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -3.243 0.000 -0.000) 3.243 1.430 ( -4.051 0.000 -0.000) 4.051 1.595 ( -10.369 0.000 -0.000) 10.369 1.659 ( 2.437 -0.000 0.000) 2.437 1.709 ( 10.626 -0.000 0.000) 10.626 2.205 ( 3.436 -0.000 0.000) 3.436 3.003 ( -0.728 0.000 -0.000) 0.728 3.120 ( -4.240 0.000 -0.000) 4.240 3.747 ( 10.976 -0.000 0.000) 10.976 3.945 ( -8.451 0.000 -0.000) 8.451 4.265 ( -0.540 0.000 -0.000) 0.540 14.438 ( 0.076 -0.000 0.000) 0.076 ======================= Grid point 308 (149/156) ======================= q-point: ( 0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 0.000 4.619 -0.000) 4.619 1.178 ( 0.000 5.551 -0.000) 5.551 1.368 ( -0.000 -3.432 0.000) 3.432 1.640 ( -0.000 -1.739 0.000) 1.739 1.999 ( 0.000 7.030 -0.000) 7.030 2.232 ( 0.000 5.254 -0.000) 5.254 3.062 ( -0.000 -4.543 0.000) 4.543 3.304 ( -0.000 -14.131 0.000) 14.131 3.663 ( -0.000 -0.205 0.000) 0.205 4.012 ( 0.000 7.938 -0.000) 7.938 4.221 ( 0.000 0.582 -0.000) 0.582 14.452 ( -0.000 -0.384 0.000) 0.384 ======================= Grid point 318 (150/156) ======================= q-point: (-0.37 -0.47 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -17.099 0.000 -5.474) 17.954 1.227 ( -2.421 0.000 -6.593) 7.024 1.323 ( -0.317 -0.000 1.629) 1.660 1.654 ( -2.409 -0.000 2.679) 3.603 1.970 ( 3.195 0.000 -2.216) 3.888 2.282 ( 2.360 0.000 -8.051) 8.390 2.989 ( -1.224 -0.000 1.467) 1.910 3.041 ( -0.293 -0.000 3.070) 3.084 3.699 ( -3.414 0.000 0.026) 3.414 4.183 ( 6.515 -0.000 4.933) 8.172 4.228 ( -0.622 0.000 -0.752) 0.975 14.444 ( 0.113 -0.000 0.222) 0.249 ======================= Grid point 327 (151/156) ======================= q-point: ( 0.48 0.52 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -16.860 2.860 -0.000) 17.101 1.267 ( -1.457 2.438 -0.000) 2.841 1.320 ( -0.642 -1.432 0.000) 1.569 1.639 ( -2.350 -1.246 -0.000) 2.660 2.012 ( 3.474 -1.205 0.000) 3.677 2.313 ( 2.762 4.812 -0.000) 5.549 3.008 ( -2.125 -2.781 0.000) 3.500 3.073 ( 1.037 -6.852 0.000) 6.930 3.703 ( -4.048 -0.494 -0.000) 4.078 4.084 ( 6.077 4.801 0.000) 7.745 4.235 ( -0.645 0.118 -0.000) 0.655 14.444 ( 0.123 -0.203 0.000) 0.237 ======================= Grid point 346 (152/156) ======================= q-point: (-0.40 -0.60 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( -18.045 0.000 -0.000) 18.045 1.324 ( -1.741 0.000 -0.000) 1.741 1.352 ( -3.718 0.000 -0.000) 3.718 1.665 ( -1.384 0.000 -0.000) 1.384 1.884 ( 7.253 -0.000 0.000) 7.253 2.287 ( 4.486 -0.000 0.000) 4.486 2.999 ( 0.169 -0.000 0.000) 0.169 3.040 ( -3.795 0.000 -0.000) 3.795 3.799 ( -6.454 0.000 -0.000) 6.454 3.963 ( 10.532 -0.000 0.000) 10.532 4.250 ( -0.838 0.000 -0.000) 0.838 14.440 ( 0.137 -0.000 0.000) 0.137 ======================= Grid point 362 (153/156) ======================= q-point: (-0.42 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( -0.000 0.000 -5.547) 5.547 1.203 ( -0.000 0.000 -6.730) 6.730 1.323 ( 0.000 -0.000 1.783) 1.783 1.627 ( 0.000 -0.000 2.333) 2.333 2.001 ( -0.000 0.000 -2.630) 2.630 2.306 ( -0.000 0.000 -8.632) 8.632 2.975 ( 0.000 -0.000 2.011) 2.011 3.040 ( 0.000 -0.000 2.851) 2.851 3.664 ( 0.000 -0.000 0.198) 0.198 4.222 ( -0.000 0.000 -0.768) 0.768 4.249 ( 0.000 -0.000 5.121) 5.121 14.446 ( 0.000 -0.000 0.235) 0.235 ======================= Grid point 372 (154/156) ======================= q-point: ( 0.43 0.57 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 0.000 2.364 -0.000) 2.364 1.251 ( 0.000 2.053 -0.000) 2.053 1.317 ( -0.000 -1.644 0.000) 1.644 1.612 ( -0.000 -0.980 0.000) 0.980 2.045 ( -0.000 -0.921 0.000) 0.921 2.342 ( 0.000 4.877 -0.000) 4.877 2.987 ( -0.000 -2.890 0.000) 2.890 3.084 ( -0.000 -7.604 0.000) 7.604 3.661 ( 0.000 0.022 -0.000) 0.022 4.145 ( 0.000 5.073 -0.000) 5.073 4.228 ( 0.000 0.158 -0.000) 0.158 14.446 ( -0.000 -0.225 0.000) 0.225 ======================= Grid point 392 (155/156) ======================= q-point: (-0.45 -0.55 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -17.345 0.000 -0.000) 17.345 1.292 ( -2.301 0.000 -0.000) 2.301 1.305 ( -0.371 0.000 -0.000) 0.371 1.626 ( -2.102 0.000 -0.000) 2.102 1.990 ( 3.612 -0.000 0.000) 3.612 2.363 ( 2.974 -0.000 0.000) 2.974 2.979 ( -2.234 0.000 -0.000) 2.234 3.006 ( 0.395 -0.000 0.000) 0.395 3.699 ( -3.653 0.000 -0.000) 3.653 4.133 ( 6.355 -0.000 0.000) 6.355 4.235 ( -0.608 0.000 -0.000) 0.608 14.442 ( 0.101 -0.000 0.000) 0.101 ======================= Grid point 437 (156/156) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 0.000 -0.000 0.000) 0.000 1.268 ( 0.000 -0.000 0.000) 0.000 1.302 ( 0.000 -0.000 0.000) 0.000 1.602 ( 0.000 -0.000 0.000) 0.000 2.025 ( 0.000 -0.000 0.000) 0.000 2.393 ( 0.000 -0.000 0.000) 0.000 2.957 ( 0.000 -0.000 0.000) 0.000 3.010 ( 0.000 -0.000 0.000) 0.000 3.662 ( 0.000 -0.000 0.000) 0.000 4.197 ( 0.000 -0.000 0.000) 0.000 4.229 ( 0.000 -0.000 0.000) 0.000 14.443 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/10080 10.0 32.742 15.875 20.124 -0.000 0.000 0.000 3/10080 20.0 18.793 8.381 10.308 -0.000 0.000 0.000 3/10080 30.0 11.815 5.342 6.393 -0.000 0.000 0.000 3/10080 40.0 8.366 3.832 4.495 -0.000 0.000 0.000 3/10080 50.0 6.692 2.979 3.441 -0.000 0.000 0.000 3/10080 60.0 7.152 2.439 2.786 -0.000 0.000 0.000 3/10080 70.0 11.835 2.069 2.343 -0.000 0.000 0.000 3/10080 80.0 23.459 1.799 2.024 -0.000 0.000 -0.000 3/10080 90.0 44.048 1.592 1.783 -0.000 0.000 -0.000 3/10080 100.0 74.270 1.429 1.594 -0.000 0.000 -0.000 3/10080 110.0 113.495 1.297 1.442 -0.000 0.000 -0.000 3/10080 120.0 160.231 1.187 1.317 -0.000 0.000 -0.000 3/10080 130.0 212.597 1.095 1.212 -0.000 0.000 -0.000 3/10080 140.0 268.680 1.016 1.123 -0.000 0.000 -0.000 3/10080 150.0 326.760 0.948 1.047 -0.000 0.000 -0.000 3/10080 160.0 385.400 0.888 0.980 -0.000 0.000 -0.000 3/10080 170.0 443.477 0.836 0.921 -0.000 0.000 -0.000 3/10080 180.0 500.156 0.789 0.869 -0.000 0.000 -0.000 3/10080 190.0 554.851 0.748 0.823 -0.000 0.000 -0.000 3/10080 200.0 607.178 0.710 0.781 -0.000 0.000 -0.000 3/10080 210.0 656.908 0.676 0.743 -0.000 0.000 -0.000 3/10080 220.0 703.934 0.645 0.709 -0.000 0.000 -0.000 3/10080 230.0 748.234 0.617 0.678 -0.000 0.000 -0.000 3/10080 240.0 789.848 0.592 0.650 -0.000 0.000 -0.000 3/10080 250.0 828.859 0.568 0.623 -0.000 0.000 -0.000 3/10080 260.0 865.378 0.546 0.599 -0.000 0.000 -0.000 3/10080 270.0 899.530 0.526 0.577 -0.000 0.000 -0.000 3/10080 280.0 931.452 0.507 0.556 -0.000 0.000 -0.000 3/10080 290.0 961.281 0.489 0.537 -0.000 0.000 -0.000 3/10080 300.0 989.154 0.473 0.519 -0.000 0.000 -0.000 3/10080 310.0 1015.205 0.458 0.502 -0.000 0.000 -0.000 3/10080 320.0 1039.562 0.444 0.486 -0.000 0.000 -0.000 3/10080 330.0 1062.345 0.430 0.472 -0.000 0.000 -0.000 3/10080 340.0 1083.668 0.417 0.458 -0.000 0.000 -0.000 3/10080 350.0 1103.637 0.406 0.444 -0.000 0.000 -0.000 3/10080 360.0 1122.353 0.394 0.432 -0.000 0.000 -0.000 3/10080 370.0 1139.907 0.384 0.420 -0.000 0.000 -0.000 3/10080 380.0 1156.384 0.374 0.409 -0.000 0.000 -0.000 3/10080 390.0 1171.863 0.364 0.399 -0.000 0.000 -0.000 3/10080 400.0 1186.417 0.355 0.389 -0.000 0.000 -0.000 3/10080 410.0 1200.112 0.346 0.379 -0.000 0.000 -0.000 3/10080 420.0 1213.010 0.338 0.370 -0.000 0.000 -0.000 3/10080 430.0 1225.167 0.330 0.362 -0.000 0.000 -0.000 3/10080 440.0 1236.636 0.323 0.353 -0.000 0.000 -0.000 3/10080 450.0 1247.465 0.315 0.345 -0.000 0.000 -0.000 3/10080 460.0 1257.698 0.309 0.338 -0.000 0.000 -0.000 3/10080 470.0 1267.376 0.302 0.331 -0.000 0.000 -0.000 3/10080 480.0 1276.537 0.296 0.324 -0.000 0.000 -0.000 3/10080 490.0 1285.214 0.290 0.317 -0.000 0.000 -0.000 3/10080 500.0 1293.441 0.284 0.311 -0.000 0.000 -0.000 3/10080 510.0 1301.245 0.278 0.305 -0.000 0.000 -0.000 3/10080 520.0 1308.656 0.273 0.299 -0.000 0.000 -0.000 3/10080 530.0 1315.697 0.268 0.293 -0.000 0.000 -0.000 3/10080 540.0 1322.392 0.263 0.288 -0.000 0.000 -0.000 3/10080 550.0 1328.763 0.258 0.283 -0.000 0.000 -0.000 3/10080 560.0 1334.829 0.254 0.278 -0.000 0.000 -0.000 3/10080 570.0 1340.610 0.249 0.273 -0.000 0.000 -0.000 3/10080 580.0 1346.121 0.245 0.268 -0.000 0.000 -0.000 3/10080 590.0 1351.380 0.241 0.263 -0.000 0.000 -0.000 3/10080 600.0 1356.401 0.237 0.259 -0.000 0.000 -0.000 3/10080 610.0 1361.198 0.233 0.255 -0.000 0.000 -0.000 3/10080 620.0 1365.783 0.229 0.251 -0.000 0.000 -0.000 3/10080 630.0 1370.169 0.225 0.247 -0.000 0.000 -0.000 3/10080 640.0 1374.366 0.222 0.243 -0.000 0.000 -0.000 3/10080 650.0 1378.386 0.218 0.239 -0.000 0.000 -0.000 3/10080 660.0 1382.237 0.215 0.235 -0.000 0.000 -0.000 3/10080 670.0 1385.929 0.212 0.232 -0.000 0.000 -0.000 3/10080 680.0 1389.470 0.209 0.229 -0.000 0.000 -0.000 3/10080 690.0 1392.869 0.206 0.225 -0.000 0.000 -0.000 3/10080 700.0 1396.132 0.203 0.222 -0.000 0.000 -0.000 3/10080 710.0 1399.267 0.200 0.219 -0.000 0.000 -0.000 3/10080 720.0 1402.280 0.197 0.216 -0.000 0.000 -0.000 3/10080 730.0 1405.178 0.194 0.213 -0.000 0.000 -0.000 3/10080 740.0 1407.965 0.192 0.210 -0.000 0.000 -0.000 3/10080 750.0 1410.648 0.189 0.207 -0.000 0.000 -0.000 3/10080 760.0 1413.231 0.187 0.204 -0.000 0.000 -0.000 3/10080 770.0 1415.720 0.184 0.202 -0.000 0.000 -0.000 3/10080 780.0 1418.119 0.182 0.199 -0.000 0.000 -0.000 3/10080 790.0 1420.431 0.180 0.197 -0.000 0.000 -0.000 3/10080 800.0 1422.662 0.177 0.194 -0.000 0.000 -0.000 3/10080 810.0 1424.814 0.175 0.192 -0.000 0.000 -0.000 3/10080 820.0 1426.892 0.173 0.190 -0.000 0.000 -0.000 3/10080 830.0 1428.899 0.171 0.187 -0.000 0.000 -0.000 3/10080 840.0 1430.837 0.169 0.185 -0.000 0.000 -0.000 3/10080 850.0 1432.710 0.167 0.183 -0.000 0.000 -0.000 3/10080 860.0 1434.522 0.165 0.181 -0.000 0.000 -0.000 3/10080 870.0 1436.273 0.163 0.179 -0.000 0.000 -0.000 3/10080 880.0 1437.968 0.161 0.177 -0.000 0.000 -0.000 3/10080 890.0 1439.608 0.160 0.175 -0.000 0.000 -0.000 3/10080 900.0 1441.196 0.158 0.173 -0.000 0.000 -0.000 3/10080 910.0 1442.734 0.156 0.171 -0.000 0.000 -0.000 3/10080 920.0 1444.224 0.154 0.169 -0.000 0.000 -0.000 3/10080 930.0 1445.667 0.153 0.167 -0.000 0.000 -0.000 3/10080 940.0 1447.067 0.151 0.165 -0.000 0.000 -0.000 3/10080 950.0 1448.424 0.149 0.164 -0.000 0.000 -0.000 3/10080 960.0 1449.740 0.148 0.162 -0.000 0.000 -0.000 3/10080 970.0 1451.017 0.146 0.160 -0.000 0.000 -0.000 3/10080 980.0 1452.257 0.145 0.159 -0.000 0.000 -0.000 3/10080 990.0 1453.460 0.143 0.157 -0.000 0.000 -0.000 3/10080 1000.0 1454.629 0.142 0.155 -0.000 0.000 -0.000 3/10080 Thermal conductivity related properties were written into "kappa-m12420.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:59:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|