----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:57:19]------------------------- 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 2 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: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.896105490000000 3.749691600000000 5.075695620000001 b 1.896105490000000 -3.749691600000000 5.075695620000001 c 1.896105490000000 3.749691600000000 -5.075695620000001 Atomic positions (fractional): *1 Se 0.78682149629256 0.50000000000000 0.28682149629256 78.960 2 Se 0.21317850370744 0.50000000000000 0.71317850370744 78.960 *3 Rb 0.30272775927813 0.80272775927813 0.50000000000000 85.468 4 Rb 0.69727224072187 0.19727224072187 0.50000000000000 85.468 *5 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.792210980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.499383200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.151391240000002 Atomic positions (fractional): *1 Se 0.50000000000000 0.78682149629256 0.00000000000000 78.960 > 1 2 Se 0.50000000000000 0.21317850370744 0.00000000000000 78.960 > 2 3 Se 0.00000000000000 0.28682149629256 0.50000000000000 78.960 > 1 4 Se 0.00000000000000 0.71317850370744 0.50000000000000 78.960 > 2 *5 Rb 0.00000000000000 0.50000000000000 0.80272775927813 85.468 > 3 6 Rb 0.00000000000000 0.50000000000000 0.19727224072187 85.468 > 4 7 Rb 0.50000000000000 0.00000000000000 0.30272775927813 85.468 > 3 8 Rb 0.50000000000000 0.00000000000000 0.69727224072187 85.468 > 4 *9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 5 10 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.376632940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.998766399999999 0.000000000000000 c 0.000000000000000 0.000000000000000 20.302782480000005 Atomic positions (fractional): *1 Se 0.16666666666667 0.39341074814628 0.00000000000000 78.960 > 1 2 Se 0.50000000000000 0.39341074814628 0.00000000000000 78.960 > 1 3 Se 0.83333333333333 0.39341074814628 0.00000000000000 78.960 > 1 4 Se 0.16666666666667 0.89341074814628 0.00000000000000 78.960 > 1 5 Se 0.50000000000000 0.89341074814628 0.00000000000000 78.960 > 1 6 Se 0.83333333333333 0.89341074814628 0.00000000000000 78.960 > 1 7 Se 0.16666666666667 0.39341074814628 0.50000000000000 78.960 > 1 8 Se 0.50000000000000 0.39341074814628 0.50000000000000 78.960 > 1 9 Se 0.83333333333333 0.39341074814628 0.50000000000000 78.960 > 1 10 Se 0.16666666666667 0.89341074814628 0.50000000000000 78.960 > 1 11 Se 0.50000000000000 0.89341074814628 0.50000000000000 78.960 > 1 12 Se 0.83333333333333 0.89341074814628 0.50000000000000 78.960 > 1 13 Se 0.16666666666667 0.10658925185372 0.00000000000000 78.960 > 2 14 Se 0.50000000000000 0.10658925185372 0.00000000000000 78.960 > 2 15 Se 0.83333333333333 0.10658925185372 0.00000000000000 78.960 > 2 16 Se 0.16666666666667 0.60658925185372 0.00000000000000 78.960 > 2 17 Se 0.50000000000000 0.60658925185372 0.00000000000000 78.960 > 2 18 Se 0.83333333333333 0.60658925185372 0.00000000000000 78.960 > 2 19 Se 0.16666666666667 0.10658925185372 0.50000000000000 78.960 > 2 20 Se 0.50000000000000 0.10658925185372 0.50000000000000 78.960 > 2 21 Se 0.83333333333333 0.10658925185372 0.50000000000000 78.960 > 2 22 Se 0.16666666666667 0.60658925185372 0.50000000000000 78.960 > 2 23 Se 0.50000000000000 0.60658925185372 0.50000000000000 78.960 > 2 24 Se 0.83333333333333 0.60658925185372 0.50000000000000 78.960 > 2 25 Se 0.00000000000000 0.14341074814628 0.25000000000000 78.960 > 1 26 Se 0.33333333333333 0.14341074814628 0.25000000000000 78.960 > 1 27 Se 0.66666666666667 0.14341074814628 0.25000000000000 78.960 > 1 28 Se 0.00000000000000 0.64341074814628 0.25000000000000 78.960 > 1 29 Se 0.33333333333333 0.64341074814628 0.25000000000000 78.960 > 1 30 Se 0.66666666666667 0.64341074814628 0.25000000000000 78.960 > 1 31 Se 0.00000000000000 0.14341074814628 0.75000000000000 78.960 > 1 32 Se 0.33333333333333 0.14341074814628 0.75000000000000 78.960 > 1 33 Se 0.66666666666667 0.14341074814628 0.75000000000000 78.960 > 1 34 Se 0.00000000000000 0.64341074814628 0.75000000000000 78.960 > 1 35 Se 0.33333333333333 0.64341074814628 0.75000000000000 78.960 > 1 36 Se 0.66666666666667 0.64341074814628 0.75000000000000 78.960 > 1 37 Se 0.00000000000000 0.35658925185372 0.25000000000000 78.960 > 2 38 Se 0.33333333333333 0.35658925185372 0.25000000000000 78.960 > 2 39 Se 0.66666666666667 0.35658925185372 0.25000000000000 78.960 > 2 40 Se 0.00000000000000 0.85658925185372 0.25000000000000 78.960 > 2 41 Se 0.33333333333333 0.85658925185372 0.25000000000000 78.960 > 2 42 Se 0.66666666666667 0.85658925185372 0.25000000000000 78.960 > 2 43 Se 0.00000000000000 0.35658925185372 0.75000000000000 78.960 > 2 44 Se 0.33333333333333 0.35658925185372 0.75000000000000 78.960 > 2 45 Se 0.66666666666667 0.35658925185372 0.75000000000000 78.960 > 2 46 Se 0.00000000000000 0.85658925185372 0.75000000000000 78.960 > 2 47 Se 0.33333333333333 0.85658925185372 0.75000000000000 78.960 > 2 48 Se 0.66666666666667 0.85658925185372 0.75000000000000 78.960 > 2 *49 Rb 0.00000000000000 0.25000000000000 0.40136387963906 85.468 > 3 50 Rb 0.33333333333333 0.25000000000000 0.40136387963906 85.468 > 3 51 Rb 0.66666666666667 0.25000000000000 0.40136387963906 85.468 > 3 52 Rb 0.00000000000000 0.75000000000000 0.40136387963906 85.468 > 3 53 Rb 0.33333333333333 0.75000000000000 0.40136387963906 85.468 > 3 54 Rb 0.66666666666667 0.75000000000000 0.40136387963906 85.468 > 3 55 Rb 0.00000000000000 0.25000000000000 0.90136387963906 85.468 > 3 56 Rb 0.33333333333333 0.25000000000000 0.90136387963906 85.468 > 3 57 Rb 0.66666666666667 0.25000000000000 0.90136387963906 85.468 > 3 58 Rb 0.00000000000000 0.75000000000000 0.90136387963906 85.468 > 3 59 Rb 0.33333333333333 0.75000000000000 0.90136387963906 85.468 > 3 60 Rb 0.66666666666667 0.75000000000000 0.90136387963906 85.468 > 3 61 Rb 0.00000000000000 0.25000000000000 0.09863612036094 85.468 > 4 62 Rb 0.33333333333333 0.25000000000000 0.09863612036094 85.468 > 4 63 Rb 0.66666666666667 0.25000000000000 0.09863612036094 85.468 > 4 64 Rb 0.00000000000000 0.75000000000000 0.09863612036094 85.468 > 4 65 Rb 0.33333333333333 0.75000000000000 0.09863612036094 85.468 > 4 66 Rb 0.66666666666667 0.75000000000000 0.09863612036094 85.468 > 4 67 Rb 0.00000000000000 0.25000000000000 0.59863612036094 85.468 > 4 68 Rb 0.33333333333333 0.25000000000000 0.59863612036094 85.468 > 4 69 Rb 0.66666666666667 0.25000000000000 0.59863612036094 85.468 > 4 70 Rb 0.00000000000000 0.75000000000000 0.59863612036094 85.468 > 4 71 Rb 0.33333333333333 0.75000000000000 0.59863612036094 85.468 > 4 72 Rb 0.66666666666667 0.75000000000000 0.59863612036094 85.468 > 4 73 Rb 0.16666666666667 0.00000000000000 0.15136387963906 85.468 > 3 74 Rb 0.50000000000000 0.00000000000000 0.15136387963906 85.468 > 3 75 Rb 0.83333333333333 0.00000000000000 0.15136387963906 85.468 > 3 76 Rb 0.16666666666667 0.50000000000000 0.15136387963906 85.468 > 3 77 Rb 0.50000000000000 0.50000000000000 0.15136387963906 85.468 > 3 78 Rb 0.83333333333333 0.50000000000000 0.15136387963906 85.468 > 3 79 Rb 0.16666666666667 0.00000000000000 0.65136387963906 85.468 > 3 80 Rb 0.50000000000000 0.00000000000000 0.65136387963906 85.468 > 3 81 Rb 0.83333333333333 0.00000000000000 0.65136387963906 85.468 > 3 82 Rb 0.16666666666667 0.50000000000000 0.65136387963906 85.468 > 3 83 Rb 0.50000000000000 0.50000000000000 0.65136387963906 85.468 > 3 84 Rb 0.83333333333333 0.50000000000000 0.65136387963906 85.468 > 3 85 Rb 0.16666666666667 0.00000000000000 0.34863612036094 85.468 > 4 86 Rb 0.50000000000000 0.00000000000000 0.34863612036094 85.468 > 4 87 Rb 0.83333333333333 0.00000000000000 0.34863612036094 85.468 > 4 88 Rb 0.16666666666667 0.50000000000000 0.34863612036094 85.468 > 4 89 Rb 0.50000000000000 0.50000000000000 0.34863612036094 85.468 > 4 90 Rb 0.83333333333333 0.50000000000000 0.34863612036094 85.468 > 4 91 Rb 0.16666666666667 0.00000000000000 0.84863612036094 85.468 > 4 92 Rb 0.50000000000000 0.00000000000000 0.84863612036094 85.468 > 4 93 Rb 0.83333333333333 0.00000000000000 0.84863612036094 85.468 > 4 94 Rb 0.16666666666667 0.50000000000000 0.84863612036094 85.468 > 4 95 Rb 0.50000000000000 0.50000000000000 0.84863612036094 85.468 > 4 96 Rb 0.83333333333333 0.50000000000000 0.84863612036094 85.468 > 4 *97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 5 98 Pt 0.33333333333333 0.00000000000000 0.00000000000000 195.084 > 5 99 Pt 0.66666666666667 0.00000000000000 0.00000000000000 195.084 > 5 100 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 5 101 Pt 0.33333333333333 0.50000000000000 0.00000000000000 195.084 > 5 102 Pt 0.66666666666667 0.50000000000000 0.00000000000000 195.084 > 5 103 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 5 104 Pt 0.33333333333333 0.00000000000000 0.50000000000000 195.084 > 5 105 Pt 0.66666666666667 0.00000000000000 0.50000000000000 195.084 > 5 106 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 5 107 Pt 0.33333333333333 0.50000000000000 0.50000000000000 195.084 > 5 108 Pt 0.66666666666667 0.50000000000000 0.50000000000000 195.084 > 5 109 Pt 0.16666666666667 0.25000000000000 0.25000000000000 195.084 > 5 110 Pt 0.50000000000000 0.25000000000000 0.25000000000000 195.084 > 5 111 Pt 0.83333333333333 0.25000000000000 0.25000000000000 195.084 > 5 112 Pt 0.16666666666667 0.75000000000000 0.25000000000000 195.084 > 5 113 Pt 0.50000000000000 0.75000000000000 0.25000000000000 195.084 > 5 114 Pt 0.83333333333333 0.75000000000000 0.25000000000000 195.084 > 5 115 Pt 0.16666666666667 0.25000000000000 0.75000000000000 195.084 > 5 116 Pt 0.50000000000000 0.25000000000000 0.75000000000000 195.084 > 5 117 Pt 0.83333333333333 0.25000000000000 0.75000000000000 195.084 > 5 118 Pt 0.16666666666667 0.75000000000000 0.75000000000000 195.084 > 5 119 Pt 0.50000000000000 0.75000000000000 0.75000000000000 195.084 > 5 120 Pt 0.83333333333333 0.75000000000000 0.75000000000000 195.084 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6900945 0.0000000 0.0000000 0.0000000 5.4343376 0.0000000 0.0000000 0.0000000 3.9991036 -------------------------- Born effective charges -------------------------- 1 Se -1.3059815 0.0000000 0.0000000 0.0000000 -1.2150601 0.0000000 0.0000000 0.0000000 -0.7613916 2 Se -1.3059815 0.0000000 0.0000000 0.0000000 -1.2150601 0.0000000 0.0000000 0.0000000 -0.7613916 3 Rb 0.8632823 0.0000000 0.0000000 0.0000000 1.2562863 0.0000000 0.0000000 0.0000000 1.4496084 4 Rb 0.8632823 0.0000000 0.0000000 0.0000000 1.2562863 0.0000000 0.0000000 0.0000000 1.4496084 5 Pt 0.8853985 0.0000000 0.0000000 0.0000000 -0.0824524 0.0000000 0.0000000 0.0000000 -1.3764335 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 3426/3426 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 446 Number of blocks in projector: 450 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 65 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 49 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 49 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (446, 437), data: False |-- (1, 1), data: True |-- (49, 49), data: True |-- (49, 49), data: True |-- (65, 65), data: True |-- (94, 91), data: True |-- (94, 91), data: True |-- (94, 91), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.297 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.304 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 3426/3426 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 446 Number of blocks in projector: 450 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 65 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 49 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 49 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (446, 437), data: False |-- (1, 1), data: True |-- (49, 49), data: True |-- (49, 49), data: True |-- (65, 65), data: True |-- (94, 91), data: True |-- (94, 91), data: True |-- (94, 91), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:57:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:57:23]------------------------- 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 2 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 -1.896105490000000 3.749691600000000 5.075695620000001 b 1.896105490000000 -3.749691600000000 5.075695620000001 c 1.896105490000000 3.749691600000000 -5.075695620000001 Atomic positions (fractional): 1 Se 0.78682149629256 0.50000000000000 0.28682149629256 78.960 2 Se 0.21317850370744 0.50000000000000 0.71317850370744 78.960 3 Rb 0.30272775927813 0.80272775927813 0.50000000000000 85.468 4 Rb 0.69727224072187 0.19727224072187 0.50000000000000 85.468 5 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.376632940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.998766399999999 0.000000000000000 c 0.000000000000000 0.000000000000000 20.302782480000005 Atomic positions (fractional): 1 Se 0.16666666666667 0.39341074814628 0.00000000000000 78.960 > 1 2 Se 0.50000000000000 0.39341074814628 0.00000000000000 78.960 > 1 3 Se 0.83333333333333 0.39341074814628 0.00000000000000 78.960 > 1 4 Se 0.16666666666667 0.89341074814628 0.00000000000000 78.960 > 1 5 Se 0.50000000000000 0.89341074814628 0.00000000000000 78.960 > 1 6 Se 0.83333333333333 0.89341074814628 0.00000000000000 78.960 > 1 7 Se 0.16666666666667 0.39341074814628 0.50000000000000 78.960 > 1 8 Se 0.50000000000000 0.39341074814628 0.50000000000000 78.960 > 1 9 Se 0.83333333333333 0.39341074814628 0.50000000000000 78.960 > 1 10 Se 0.16666666666667 0.89341074814628 0.50000000000000 78.960 > 1 11 Se 0.50000000000000 0.89341074814628 0.50000000000000 78.960 > 1 12 Se 0.83333333333333 0.89341074814628 0.50000000000000 78.960 > 1 13 Se 0.16666666666667 0.10658925185372 0.00000000000000 78.960 > 13 14 Se 0.50000000000000 0.10658925185372 0.00000000000000 78.960 > 13 15 Se 0.83333333333333 0.10658925185372 0.00000000000000 78.960 > 13 16 Se 0.16666666666667 0.60658925185372 0.00000000000000 78.960 > 13 17 Se 0.50000000000000 0.60658925185372 0.00000000000000 78.960 > 13 18 Se 0.83333333333333 0.60658925185372 0.00000000000000 78.960 > 13 19 Se 0.16666666666667 0.10658925185372 0.50000000000000 78.960 > 13 20 Se 0.50000000000000 0.10658925185372 0.50000000000000 78.960 > 13 21 Se 0.83333333333333 0.10658925185372 0.50000000000000 78.960 > 13 22 Se 0.16666666666667 0.60658925185372 0.50000000000000 78.960 > 13 23 Se 0.50000000000000 0.60658925185372 0.50000000000000 78.960 > 13 24 Se 0.83333333333333 0.60658925185372 0.50000000000000 78.960 > 13 25 Se 0.00000000000000 0.14341074814628 0.25000000000000 78.960 > 1 26 Se 0.33333333333333 0.14341074814628 0.25000000000000 78.960 > 1 27 Se 0.66666666666667 0.14341074814628 0.25000000000000 78.960 > 1 28 Se 0.00000000000000 0.64341074814628 0.25000000000000 78.960 > 1 29 Se 0.33333333333333 0.64341074814628 0.25000000000000 78.960 > 1 30 Se 0.66666666666667 0.64341074814628 0.25000000000000 78.960 > 1 31 Se 0.00000000000000 0.14341074814628 0.75000000000000 78.960 > 1 32 Se 0.33333333333333 0.14341074814628 0.75000000000000 78.960 > 1 33 Se 0.66666666666667 0.14341074814628 0.75000000000000 78.960 > 1 34 Se 0.00000000000000 0.64341074814628 0.75000000000000 78.960 > 1 35 Se 0.33333333333333 0.64341074814628 0.75000000000000 78.960 > 1 36 Se 0.66666666666667 0.64341074814628 0.75000000000000 78.960 > 1 37 Se 0.00000000000000 0.35658925185372 0.25000000000000 78.960 > 13 38 Se 0.33333333333333 0.35658925185372 0.25000000000000 78.960 > 13 39 Se 0.66666666666667 0.35658925185372 0.25000000000000 78.960 > 13 40 Se 0.00000000000000 0.85658925185372 0.25000000000000 78.960 > 13 41 Se 0.33333333333333 0.85658925185372 0.25000000000000 78.960 > 13 42 Se 0.66666666666667 0.85658925185372 0.25000000000000 78.960 > 13 43 Se 0.00000000000000 0.35658925185372 0.75000000000000 78.960 > 13 44 Se 0.33333333333333 0.35658925185372 0.75000000000000 78.960 > 13 45 Se 0.66666666666667 0.35658925185372 0.75000000000000 78.960 > 13 46 Se 0.00000000000000 0.85658925185372 0.75000000000000 78.960 > 13 47 Se 0.33333333333333 0.85658925185372 0.75000000000000 78.960 > 13 48 Se 0.66666666666667 0.85658925185372 0.75000000000000 78.960 > 13 49 Rb 0.00000000000000 0.25000000000000 0.40136387963906 85.468 > 49 50 Rb 0.33333333333333 0.25000000000000 0.40136387963906 85.468 > 49 51 Rb 0.66666666666667 0.25000000000000 0.40136387963906 85.468 > 49 52 Rb 0.00000000000000 0.75000000000000 0.40136387963906 85.468 > 49 53 Rb 0.33333333333333 0.75000000000000 0.40136387963906 85.468 > 49 54 Rb 0.66666666666667 0.75000000000000 0.40136387963906 85.468 > 49 55 Rb 0.00000000000000 0.25000000000000 0.90136387963906 85.468 > 49 56 Rb 0.33333333333333 0.25000000000000 0.90136387963906 85.468 > 49 57 Rb 0.66666666666667 0.25000000000000 0.90136387963906 85.468 > 49 58 Rb 0.00000000000000 0.75000000000000 0.90136387963906 85.468 > 49 59 Rb 0.33333333333333 0.75000000000000 0.90136387963906 85.468 > 49 60 Rb 0.66666666666667 0.75000000000000 0.90136387963906 85.468 > 49 61 Rb 0.00000000000000 0.25000000000000 0.09863612036094 85.468 > 61 62 Rb 0.33333333333333 0.25000000000000 0.09863612036094 85.468 > 61 63 Rb 0.66666666666667 0.25000000000000 0.09863612036094 85.468 > 61 64 Rb 0.00000000000000 0.75000000000000 0.09863612036094 85.468 > 61 65 Rb 0.33333333333333 0.75000000000000 0.09863612036094 85.468 > 61 66 Rb 0.66666666666667 0.75000000000000 0.09863612036094 85.468 > 61 67 Rb 0.00000000000000 0.25000000000000 0.59863612036094 85.468 > 61 68 Rb 0.33333333333333 0.25000000000000 0.59863612036094 85.468 > 61 69 Rb 0.66666666666667 0.25000000000000 0.59863612036094 85.468 > 61 70 Rb 0.00000000000000 0.75000000000000 0.59863612036094 85.468 > 61 71 Rb 0.33333333333333 0.75000000000000 0.59863612036094 85.468 > 61 72 Rb 0.66666666666667 0.75000000000000 0.59863612036094 85.468 > 61 73 Rb 0.16666666666667 0.00000000000000 0.15136387963906 85.468 > 49 74 Rb 0.50000000000000 0.00000000000000 0.15136387963906 85.468 > 49 75 Rb 0.83333333333333 0.00000000000000 0.15136387963906 85.468 > 49 76 Rb 0.16666666666667 0.50000000000000 0.15136387963906 85.468 > 49 77 Rb 0.50000000000000 0.50000000000000 0.15136387963906 85.468 > 49 78 Rb 0.83333333333333 0.50000000000000 0.15136387963906 85.468 > 49 79 Rb 0.16666666666667 0.00000000000000 0.65136387963906 85.468 > 49 80 Rb 0.50000000000000 0.00000000000000 0.65136387963906 85.468 > 49 81 Rb 0.83333333333333 0.00000000000000 0.65136387963906 85.468 > 49 82 Rb 0.16666666666667 0.50000000000000 0.65136387963906 85.468 > 49 83 Rb 0.50000000000000 0.50000000000000 0.65136387963906 85.468 > 49 84 Rb 0.83333333333333 0.50000000000000 0.65136387963906 85.468 > 49 85 Rb 0.16666666666667 0.00000000000000 0.34863612036094 85.468 > 61 86 Rb 0.50000000000000 0.00000000000000 0.34863612036094 85.468 > 61 87 Rb 0.83333333333333 0.00000000000000 0.34863612036094 85.468 > 61 88 Rb 0.16666666666667 0.50000000000000 0.34863612036094 85.468 > 61 89 Rb 0.50000000000000 0.50000000000000 0.34863612036094 85.468 > 61 90 Rb 0.83333333333333 0.50000000000000 0.34863612036094 85.468 > 61 91 Rb 0.16666666666667 0.00000000000000 0.84863612036094 85.468 > 61 92 Rb 0.50000000000000 0.00000000000000 0.84863612036094 85.468 > 61 93 Rb 0.83333333333333 0.00000000000000 0.84863612036094 85.468 > 61 94 Rb 0.16666666666667 0.50000000000000 0.84863612036094 85.468 > 61 95 Rb 0.50000000000000 0.50000000000000 0.84863612036094 85.468 > 61 96 Rb 0.83333333333333 0.50000000000000 0.84863612036094 85.468 > 61 97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 97 98 Pt 0.33333333333333 0.00000000000000 0.00000000000000 195.084 > 97 99 Pt 0.66666666666667 0.00000000000000 0.00000000000000 195.084 > 97 100 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 97 101 Pt 0.33333333333333 0.50000000000000 0.00000000000000 195.084 > 97 102 Pt 0.66666666666667 0.50000000000000 0.00000000000000 195.084 > 97 103 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 97 104 Pt 0.33333333333333 0.00000000000000 0.50000000000000 195.084 > 97 105 Pt 0.66666666666667 0.00000000000000 0.50000000000000 195.084 > 97 106 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 97 107 Pt 0.33333333333333 0.50000000000000 0.50000000000000 195.084 > 97 108 Pt 0.66666666666667 0.50000000000000 0.50000000000000 195.084 > 97 109 Pt 0.16666666666667 0.25000000000000 0.25000000000000 195.084 > 97 110 Pt 0.50000000000000 0.25000000000000 0.25000000000000 195.084 > 97 111 Pt 0.83333333333333 0.25000000000000 0.25000000000000 195.084 > 97 112 Pt 0.16666666666667 0.75000000000000 0.25000000000000 195.084 > 97 113 Pt 0.50000000000000 0.75000000000000 0.25000000000000 195.084 > 97 114 Pt 0.83333333333333 0.75000000000000 0.25000000000000 195.084 > 97 115 Pt 0.16666666666667 0.25000000000000 0.75000000000000 195.084 > 97 116 Pt 0.50000000000000 0.25000000000000 0.75000000000000 195.084 > 97 117 Pt 0.83333333333333 0.25000000000000 0.75000000000000 195.084 > 97 118 Pt 0.16666666666667 0.75000000000000 0.75000000000000 195.084 > 97 119 Pt 0.50000000000000 0.75000000000000 0.75000000000000 195.084 > 97 120 Pt 0.83333333333333 0.75000000000000 0.75000000000000 195.084 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6900945 0.0000000 0.0000000 0.0000000 5.4343376 0.0000000 0.0000000 0.0000000 3.9991036 -------------------------- Born effective charges -------------------------- 1 Se -1.3059815 0.0000000 0.0000000 0.0000000 -1.2150601 0.0000000 0.0000000 0.0000000 -0.7613916 2 Se -1.3059815 0.0000000 0.0000000 0.0000000 -1.2150601 0.0000000 0.0000000 0.0000000 -0.7613916 3 Rb 0.8632823 0.0000000 0.0000000 0.0000000 1.2562863 0.0000000 0.0000000 0.0000000 1.4496084 4 Rb 0.8632823 0.0000000 0.0000000 0.0000000 1.2562863 0.0000000 0.0000000 0.0000000 1.4496084 5 Pt 0.8853985 0.0000000 0.0000000 0.0000000 -0.0824524 0.0000000 0.0000000 0.0000000 -1.3764335 ---------------------------------------------------------------------------- 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[ 49, 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[ 97, 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 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:57:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:57:31]------------------------- 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 2 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 -1.896105490000000 3.749691600000000 5.075695620000001 b 1.896105490000000 -3.749691600000000 5.075695620000001 c 1.896105490000000 3.749691600000000 -5.075695620000001 Atomic positions (fractional): 1 Se 0.78682149629256 0.50000000000000 0.28682149629256 78.960 2 Se 0.21317850370744 0.50000000000000 0.71317850370744 78.960 3 Rb 0.30272775927813 0.80272775927813 0.50000000000000 85.468 4 Rb 0.69727224072187 0.19727224072187 0.50000000000000 85.468 5 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.376632940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.998766399999999 0.000000000000000 c 0.000000000000000 0.000000000000000 20.302782480000005 Atomic positions (fractional): 1 Se 0.16666666666667 0.39341074814628 0.00000000000000 78.960 > 1 2 Se 0.50000000000000 0.39341074814628 0.00000000000000 78.960 > 1 3 Se 0.83333333333333 0.39341074814628 0.00000000000000 78.960 > 1 4 Se 0.16666666666667 0.89341074814628 0.00000000000000 78.960 > 1 5 Se 0.50000000000000 0.89341074814628 0.00000000000000 78.960 > 1 6 Se 0.83333333333333 0.89341074814628 0.00000000000000 78.960 > 1 7 Se 0.16666666666667 0.39341074814628 0.50000000000000 78.960 > 1 8 Se 0.50000000000000 0.39341074814628 0.50000000000000 78.960 > 1 9 Se 0.83333333333333 0.39341074814628 0.50000000000000 78.960 > 1 10 Se 0.16666666666667 0.89341074814628 0.50000000000000 78.960 > 1 11 Se 0.50000000000000 0.89341074814628 0.50000000000000 78.960 > 1 12 Se 0.83333333333333 0.89341074814628 0.50000000000000 78.960 > 1 13 Se 0.16666666666667 0.10658925185372 0.00000000000000 78.960 > 13 14 Se 0.50000000000000 0.10658925185372 0.00000000000000 78.960 > 13 15 Se 0.83333333333333 0.10658925185372 0.00000000000000 78.960 > 13 16 Se 0.16666666666667 0.60658925185372 0.00000000000000 78.960 > 13 17 Se 0.50000000000000 0.60658925185372 0.00000000000000 78.960 > 13 18 Se 0.83333333333333 0.60658925185372 0.00000000000000 78.960 > 13 19 Se 0.16666666666667 0.10658925185372 0.50000000000000 78.960 > 13 20 Se 0.50000000000000 0.10658925185372 0.50000000000000 78.960 > 13 21 Se 0.83333333333333 0.10658925185372 0.50000000000000 78.960 > 13 22 Se 0.16666666666667 0.60658925185372 0.50000000000000 78.960 > 13 23 Se 0.50000000000000 0.60658925185372 0.50000000000000 78.960 > 13 24 Se 0.83333333333333 0.60658925185372 0.50000000000000 78.960 > 13 25 Se 0.00000000000000 0.14341074814628 0.25000000000000 78.960 > 1 26 Se 0.33333333333333 0.14341074814628 0.25000000000000 78.960 > 1 27 Se 0.66666666666667 0.14341074814628 0.25000000000000 78.960 > 1 28 Se 0.00000000000000 0.64341074814628 0.25000000000000 78.960 > 1 29 Se 0.33333333333333 0.64341074814628 0.25000000000000 78.960 > 1 30 Se 0.66666666666667 0.64341074814628 0.25000000000000 78.960 > 1 31 Se 0.00000000000000 0.14341074814628 0.75000000000000 78.960 > 1 32 Se 0.33333333333333 0.14341074814628 0.75000000000000 78.960 > 1 33 Se 0.66666666666667 0.14341074814628 0.75000000000000 78.960 > 1 34 Se 0.00000000000000 0.64341074814628 0.75000000000000 78.960 > 1 35 Se 0.33333333333333 0.64341074814628 0.75000000000000 78.960 > 1 36 Se 0.66666666666667 0.64341074814628 0.75000000000000 78.960 > 1 37 Se 0.00000000000000 0.35658925185372 0.25000000000000 78.960 > 13 38 Se 0.33333333333333 0.35658925185372 0.25000000000000 78.960 > 13 39 Se 0.66666666666667 0.35658925185372 0.25000000000000 78.960 > 13 40 Se 0.00000000000000 0.85658925185372 0.25000000000000 78.960 > 13 41 Se 0.33333333333333 0.85658925185372 0.25000000000000 78.960 > 13 42 Se 0.66666666666667 0.85658925185372 0.25000000000000 78.960 > 13 43 Se 0.00000000000000 0.35658925185372 0.75000000000000 78.960 > 13 44 Se 0.33333333333333 0.35658925185372 0.75000000000000 78.960 > 13 45 Se 0.66666666666667 0.35658925185372 0.75000000000000 78.960 > 13 46 Se 0.00000000000000 0.85658925185372 0.75000000000000 78.960 > 13 47 Se 0.33333333333333 0.85658925185372 0.75000000000000 78.960 > 13 48 Se 0.66666666666667 0.85658925185372 0.75000000000000 78.960 > 13 49 Rb 0.00000000000000 0.25000000000000 0.40136387963906 85.468 > 49 50 Rb 0.33333333333333 0.25000000000000 0.40136387963906 85.468 > 49 51 Rb 0.66666666666667 0.25000000000000 0.40136387963906 85.468 > 49 52 Rb 0.00000000000000 0.75000000000000 0.40136387963906 85.468 > 49 53 Rb 0.33333333333333 0.75000000000000 0.40136387963906 85.468 > 49 54 Rb 0.66666666666667 0.75000000000000 0.40136387963906 85.468 > 49 55 Rb 0.00000000000000 0.25000000000000 0.90136387963906 85.468 > 49 56 Rb 0.33333333333333 0.25000000000000 0.90136387963906 85.468 > 49 57 Rb 0.66666666666667 0.25000000000000 0.90136387963906 85.468 > 49 58 Rb 0.00000000000000 0.75000000000000 0.90136387963906 85.468 > 49 59 Rb 0.33333333333333 0.75000000000000 0.90136387963906 85.468 > 49 60 Rb 0.66666666666667 0.75000000000000 0.90136387963906 85.468 > 49 61 Rb 0.00000000000000 0.25000000000000 0.09863612036094 85.468 > 61 62 Rb 0.33333333333333 0.25000000000000 0.09863612036094 85.468 > 61 63 Rb 0.66666666666667 0.25000000000000 0.09863612036094 85.468 > 61 64 Rb 0.00000000000000 0.75000000000000 0.09863612036094 85.468 > 61 65 Rb 0.33333333333333 0.75000000000000 0.09863612036094 85.468 > 61 66 Rb 0.66666666666667 0.75000000000000 0.09863612036094 85.468 > 61 67 Rb 0.00000000000000 0.25000000000000 0.59863612036094 85.468 > 61 68 Rb 0.33333333333333 0.25000000000000 0.59863612036094 85.468 > 61 69 Rb 0.66666666666667 0.25000000000000 0.59863612036094 85.468 > 61 70 Rb 0.00000000000000 0.75000000000000 0.59863612036094 85.468 > 61 71 Rb 0.33333333333333 0.75000000000000 0.59863612036094 85.468 > 61 72 Rb 0.66666666666667 0.75000000000000 0.59863612036094 85.468 > 61 73 Rb 0.16666666666667 0.00000000000000 0.15136387963906 85.468 > 49 74 Rb 0.50000000000000 0.00000000000000 0.15136387963906 85.468 > 49 75 Rb 0.83333333333333 0.00000000000000 0.15136387963906 85.468 > 49 76 Rb 0.16666666666667 0.50000000000000 0.15136387963906 85.468 > 49 77 Rb 0.50000000000000 0.50000000000000 0.15136387963906 85.468 > 49 78 Rb 0.83333333333333 0.50000000000000 0.15136387963906 85.468 > 49 79 Rb 0.16666666666667 0.00000000000000 0.65136387963906 85.468 > 49 80 Rb 0.50000000000000 0.00000000000000 0.65136387963906 85.468 > 49 81 Rb 0.83333333333333 0.00000000000000 0.65136387963906 85.468 > 49 82 Rb 0.16666666666667 0.50000000000000 0.65136387963906 85.468 > 49 83 Rb 0.50000000000000 0.50000000000000 0.65136387963906 85.468 > 49 84 Rb 0.83333333333333 0.50000000000000 0.65136387963906 85.468 > 49 85 Rb 0.16666666666667 0.00000000000000 0.34863612036094 85.468 > 61 86 Rb 0.50000000000000 0.00000000000000 0.34863612036094 85.468 > 61 87 Rb 0.83333333333333 0.00000000000000 0.34863612036094 85.468 > 61 88 Rb 0.16666666666667 0.50000000000000 0.34863612036094 85.468 > 61 89 Rb 0.50000000000000 0.50000000000000 0.34863612036094 85.468 > 61 90 Rb 0.83333333333333 0.50000000000000 0.34863612036094 85.468 > 61 91 Rb 0.16666666666667 0.00000000000000 0.84863612036094 85.468 > 61 92 Rb 0.50000000000000 0.00000000000000 0.84863612036094 85.468 > 61 93 Rb 0.83333333333333 0.00000000000000 0.84863612036094 85.468 > 61 94 Rb 0.16666666666667 0.50000000000000 0.84863612036094 85.468 > 61 95 Rb 0.50000000000000 0.50000000000000 0.84863612036094 85.468 > 61 96 Rb 0.83333333333333 0.50000000000000 0.84863612036094 85.468 > 61 97 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 97 98 Pt 0.33333333333333 0.00000000000000 0.00000000000000 195.084 > 97 99 Pt 0.66666666666667 0.00000000000000 0.00000000000000 195.084 > 97 100 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 97 101 Pt 0.33333333333333 0.50000000000000 0.00000000000000 195.084 > 97 102 Pt 0.66666666666667 0.50000000000000 0.00000000000000 195.084 > 97 103 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 97 104 Pt 0.33333333333333 0.00000000000000 0.50000000000000 195.084 > 97 105 Pt 0.66666666666667 0.00000000000000 0.50000000000000 195.084 > 97 106 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 97 107 Pt 0.33333333333333 0.50000000000000 0.50000000000000 195.084 > 97 108 Pt 0.66666666666667 0.50000000000000 0.50000000000000 195.084 > 97 109 Pt 0.16666666666667 0.25000000000000 0.25000000000000 195.084 > 97 110 Pt 0.50000000000000 0.25000000000000 0.25000000000000 195.084 > 97 111 Pt 0.83333333333333 0.25000000000000 0.25000000000000 195.084 > 97 112 Pt 0.16666666666667 0.75000000000000 0.25000000000000 195.084 > 97 113 Pt 0.50000000000000 0.75000000000000 0.25000000000000 195.084 > 97 114 Pt 0.83333333333333 0.75000000000000 0.25000000000000 195.084 > 97 115 Pt 0.16666666666667 0.25000000000000 0.75000000000000 195.084 > 97 116 Pt 0.50000000000000 0.25000000000000 0.75000000000000 195.084 > 97 117 Pt 0.83333333333333 0.25000000000000 0.75000000000000 195.084 > 97 118 Pt 0.16666666666667 0.75000000000000 0.75000000000000 195.084 > 97 119 Pt 0.50000000000000 0.75000000000000 0.75000000000000 195.084 > 97 120 Pt 0.83333333333333 0.75000000000000 0.75000000000000 195.084 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.6900945 0.0000000 0.0000000 0.0000000 5.4343376 0.0000000 0.0000000 0.0000000 3.9991036 -------------------------- Born effective charges -------------------------- 1 Se -1.3059815 0.0000000 0.0000000 0.0000000 -1.2150601 0.0000000 0.0000000 0.0000000 -0.7613916 2 Se -1.3059815 0.0000000 0.0000000 0.0000000 -1.2150601 0.0000000 0.0000000 0.0000000 -0.7613916 3 Rb 0.8632823 0.0000000 0.0000000 0.0000000 1.2562863 0.0000000 0.0000000 0.0000000 1.4496084 4 Rb 0.8632823 0.0000000 0.0000000 0.0000000 1.2562863 0.0000000 0.0000000 0.0000000 1.4496084 5 Pt 0.8853985 0.0000000 0.0000000 0.0000000 -0.0824524 0.0000000 0.0000000 0.0000000 -1.3764335 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 1 910 ] Grid generation matrix: [ 0 13 13 ] [ 7 0 7 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.79, Number of G-points: 291, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/168) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 168 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 1.570 ( 0.000 0.000 0.000) 0.000 1.638 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.683 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 3.881 ( 0.000 0.000 0.000) 0.000 5.387 ( 0.000 0.000 0.000) 0.000 6.381 ( 0.000 0.000 0.000) 0.000 6.457 ( 0.000 0.000 0.000) 0.000 6.553 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/168) ======================= q-point: (-0.43 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 16.334 -3.511 -0.570) 16.717 1.166 ( 5.344 -7.239 -6.353) 11.015 1.722 ( 1.538 1.028 1.879) 2.637 1.848 ( 1.404 -3.462 -1.346) 3.971 2.063 ( 9.659 2.227 1.035) 9.967 2.374 ( 11.232 -1.570 1.720) 11.470 2.490 ( 0.160 -0.028 -0.346) 0.382 2.691 ( -4.875 -2.891 0.497) 5.689 2.849 ( 27.057 0.234 1.136) 27.082 2.984 ( 8.964 1.477 -0.727) 9.114 3.463 ( -9.112 2.903 -1.145) 9.632 5.719 ( -0.002 -0.491 0.222) 0.539 6.136 ( -2.979 1.700 0.080) 3.430 6.289 ( -2.528 -0.201 0.085) 2.538 6.519 ( -3.725 1.308 0.102) 3.949 ======================= Grid point 2 (3/168) ======================= q-point: ( 0.14 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( -0.920 3.181 1.672) 3.710 1.686 ( 2.319 -1.075 -1.547) 2.987 1.815 ( 0.112 -1.700 -1.489) 2.263 2.213 ( -0.264 -0.081 4.522) 4.530 2.326 ( -3.109 0.946 -0.356) 3.269 2.581 ( 4.730 -2.818 1.282) 5.653 2.657 ( 4.511 -0.376 0.706) 4.581 2.742 ( 1.579 0.439 -0.521) 1.720 3.117 ( -0.205 -1.130 -2.158) 2.445 3.243 ( 2.248 2.952 -0.928) 3.825 4.339 ( 9.039 -0.886 -0.162) 9.084 5.146 ( -5.827 0.925 -0.110) 5.901 6.097 ( -1.050 -1.478 0.416) 1.860 6.263 ( -2.924 -3.165 -0.315) 4.320 6.408 ( 1.311 0.775 -0.015) 1.523 ======================= Grid point 3 (4/168) ======================= q-point: (-0.29 -0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( -6.725 1.070 -2.317) 7.193 1.510 ( -13.731 0.321 0.251) 13.737 1.642 ( -0.310 -1.795 -0.468) 1.881 2.029 ( -6.268 3.549 -5.001) 8.769 2.219 ( -3.515 2.547 -0.052) 4.341 2.447 ( -2.564 -1.738 -2.357) 3.892 2.514 ( -4.181 -2.340 -0.384) 4.806 2.618 ( 0.083 -0.343 0.587) 0.685 3.040 ( -8.053 -2.592 1.527) 8.597 3.290 ( 5.294 0.351 3.234) 6.214 3.493 ( -25.156 1.045 0.527) 25.183 5.590 ( 9.394 -1.060 0.107) 9.454 6.118 ( 2.107 2.365 0.105) 3.169 6.290 ( -3.024 -0.771 0.007) 3.121 6.452 ( 5.873 2.886 0.289) 6.550 ======================= Grid point 4 (5/168) ======================= q-point: ( 0.28 -0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -0.134 12.194 3.561) 12.704 0.862 ( -4.430 13.454 11.443) 18.209 1.246 ( -18.948 11.358 4.444) 22.534 1.684 ( -4.662 -0.264 0.728) 4.725 1.699 ( -4.984 0.884 -0.472) 5.084 1.912 ( -13.757 -6.264 -0.433) 15.122 2.073 ( 3.549 2.239 -7.810) 8.866 2.652 ( 4.109 -4.992 5.751) 8.653 2.820 ( 2.932 4.007 -1.494) 5.185 2.874 ( 0.544 -1.254 0.572) 1.482 3.808 ( 4.374 -3.377 1.171) 5.649 5.477 ( -6.350 0.698 -0.289) 6.395 6.308 ( 3.110 -1.528 -0.262) 3.475 6.479 ( 3.963 0.895 -0.450) 4.087 6.581 ( -1.903 -2.096 -0.869) 2.962 ======================= Grid point 5 (6/168) ======================= q-point: (-0.15 0.15 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 8.970 -10.352 0.000) 13.697 0.614 ( 17.377 -4.948 0.000) 18.068 1.590 ( 25.004 -2.500 -0.000) 25.129 1.720 ( 4.565 -0.570 -0.000) 4.601 1.910 ( 11.213 0.778 -0.000) 11.240 1.935 ( -1.949 -10.335 0.000) 10.517 2.320 ( 11.638 2.180 -0.000) 11.840 2.529 ( -2.268 0.312 0.000) 2.289 2.768 ( 4.309 1.229 -0.000) 4.481 2.948 ( 2.349 1.311 -0.000) 2.690 3.718 ( -6.968 1.463 -0.000) 7.119 5.596 ( 6.542 -1.443 0.000) 6.699 6.284 ( -3.120 1.836 -0.000) 3.620 6.361 ( -5.177 -1.174 0.000) 5.308 6.661 ( -0.727 2.716 -0.000) 2.812 ======================= Grid point 6 (7/168) ======================= q-point: (-0.58 0.38 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 4.547 -3.616 -1.390) 5.974 1.676 ( 2.252 3.837 0.115) 4.450 1.701 ( 3.185 -0.021 -0.857) 3.298 2.152 ( 6.509 -6.853 -0.172) 9.453 2.299 ( 3.304 0.225 1.228) 3.532 2.514 ( 2.993 -1.881 1.544) 3.857 2.549 ( 0.739 0.152 4.280) 4.346 2.762 ( 4.394 3.130 1.031) 5.493 3.080 ( -4.755 0.852 -5.382) 7.232 3.223 ( 5.792 1.981 -0.195) 6.124 3.983 ( 21.509 -0.071 -0.064) 21.510 5.379 ( -11.705 0.657 -0.085) 11.724 6.049 ( -0.931 -1.370 0.076) 1.658 6.257 ( -7.704 -1.134 -0.038) 7.787 6.383 ( 3.592 0.298 0.032) 3.605 ======================= Grid point 7 (8/168) ======================= q-point: (-0.01 -0.39 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 1.976 -0.000 0.125) 1.980 1.461 ( -10.178 -0.000 -9.325) 13.804 1.844 ( -2.071 0.000 0.877) 2.249 2.232 ( 1.444 0.000 3.341) 3.640 2.282 ( -19.480 0.000 -3.360) 19.767 2.411 ( 3.839 -0.000 -0.147) 3.842 2.567 ( -4.894 0.000 -0.232) 4.899 2.686 ( -4.795 0.000 0.958) 4.890 3.146 ( -4.457 0.000 1.497) 4.702 3.241 ( 5.358 -0.000 0.932) 5.438 4.025 ( -21.965 0.000 0.403) 21.968 5.342 ( 12.250 -0.000 0.278) 12.253 6.126 ( 1.721 -0.000 -0.453) 1.780 6.348 ( -3.543 0.000 0.021) 3.543 6.417 ( 6.598 -0.000 0.706) 6.636 ======================= Grid point 8 (9/168) ======================= q-point: (-0.44 -0.16 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -2.507 1.147 -3.128) 4.169 1.372 ( 1.413 0.321 2.075) 2.531 1.613 ( -5.812 3.644 -2.321) 7.242 1.800 ( -9.069 -0.936 -1.649) 9.265 1.889 ( -3.156 2.048 0.552) 3.802 2.051 ( -19.092 -5.732 2.629) 20.107 2.192 ( -16.738 2.328 -3.427) 17.243 2.615 ( -1.806 -1.449 2.673) 3.536 2.797 ( 1.138 1.848 -2.245) 3.122 2.867 ( 1.338 -0.801 -0.220) 1.575 3.629 ( 7.096 0.336 1.615) 7.286 5.623 ( -7.042 -0.714 0.073) 7.079 6.202 ( 3.820 0.858 0.122) 3.917 6.379 ( 5.553 -0.365 -0.043) 5.565 6.555 ( 0.448 0.525 0.109) 0.698 ======================= Grid point 9 (10/168) ======================= q-point: ( 0.13 0.07 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 4.141 7.489 8.941) 12.376 0.639 ( 4.809 9.245 17.432) 20.309 1.002 ( 28.588 12.275 5.834) 31.654 1.669 ( 3.274 1.073 3.413) 4.849 1.707 ( 7.672 -0.688 -0.641) 7.730 1.993 ( 2.371 2.302 -2.165) 3.951 2.027 ( 4.188 -1.307 -8.155) 9.260 2.683 ( -6.532 3.162 -1.038) 7.331 2.796 ( -3.411 -3.776 7.902) 9.399 2.907 ( -0.724 -1.303 -0.182) 1.501 3.876 ( -6.642 -3.661 3.340) 8.287 5.460 ( 5.757 1.068 -0.281) 5.862 6.337 ( -2.310 -1.414 -0.352) 2.731 6.452 ( -3.917 1.845 -0.404) 4.348 6.625 ( 2.843 -2.318 -1.981) 4.169 ======================= Grid point 10 (11/168) ======================= q-point: (-0.30 0.30 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 10.951 -7.480 0.000) 13.262 1.554 ( 23.287 4.120 -0.000) 23.649 1.718 ( 0.124 -7.992 0.000) 7.993 1.790 ( -0.357 2.516 -0.000) 2.541 2.290 ( 6.299 2.674 -0.000) 6.843 2.445 ( -0.212 -1.145 0.000) 1.164 2.522 ( 1.267 -2.036 0.000) 2.398 2.646 ( 8.463 -2.980 0.000) 8.973 3.102 ( 3.994 -0.001 -0.000) 3.994 3.331 ( -7.921 3.102 -0.000) 8.507 3.492 ( 28.165 1.317 -0.000) 28.196 5.596 ( -9.665 -0.821 0.000) 9.700 6.124 ( -2.777 2.228 -0.000) 3.560 6.292 ( 2.885 -0.755 0.000) 2.982 6.468 ( -5.799 3.526 -0.000) 6.787 ======================= Grid point 11 (12/168) ======================= q-point: ( 0.27 -0.47 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( -6.276 1.004 -2.016) 6.668 1.630 ( 0.198 5.483 0.187) 5.489 1.751 ( 0.993 -1.892 -1.597) 2.668 2.252 ( -3.031 -4.297 2.342) 5.757 2.331 ( 0.665 -0.358 -1.237) 1.449 2.533 ( -3.944 0.351 2.014) 4.443 2.631 ( -5.584 -0.047 1.692) 5.835 2.834 ( 1.647 0.186 2.909) 3.348 3.056 ( 1.514 -0.635 -4.902) 5.170 3.298 ( -0.713 1.621 -0.126) 1.775 4.324 ( -8.393 -1.191 0.117) 8.478 5.169 ( 5.761 1.260 -0.060) 5.897 6.052 ( 0.260 -1.584 -0.190) 1.617 6.201 ( 3.741 -4.332 0.229) 5.729 6.427 ( -1.178 0.780 0.085) 1.415 ======================= Grid point 12 (13/168) ======================= q-point: (-0.16 -0.24 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -20.978 0.819 -3.555) 21.293 1.147 ( -5.951 -2.997 -13.392) 14.958 1.655 ( 3.974 -0.944 0.900) 4.182 1.918 ( -3.290 2.719 -4.926) 6.517 2.146 ( -11.732 1.271 0.157) 11.801 2.190 ( -15.292 -3.716 1.770) 15.836 2.388 ( -0.043 -4.741 -1.222) 4.896 2.615 ( -2.484 0.036 -1.513) 2.909 2.910 ( -9.322 2.134 3.408) 10.153 2.987 ( -14.653 -0.285 1.780) 14.764 3.566 ( 8.718 1.650 0.962) 8.925 5.676 ( -0.484 -0.727 0.223) 0.902 6.212 ( 2.861 1.482 0.369) 3.243 6.267 ( 2.520 -0.608 0.122) 2.595 6.602 ( 2.707 2.213 0.791) 3.585 ======================= Grid point 13 (14/168) ======================= q-point: ( 0.41 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 0.000 5.452 3.302) 6.374 0.999 ( 0.000 8.200 1.587) 8.352 1.532 ( 0.000 5.173 9.344) 10.681 1.585 ( -0.000 -0.520 -0.407) 0.660 1.610 ( -0.000 -5.053 -0.783) 5.113 1.684 ( -0.000 1.215 -3.426) 3.635 2.041 ( 0.000 1.927 -2.013) 2.787 2.585 ( -0.000 -4.861 -0.474) 4.884 2.852 ( -0.000 -0.653 0.467) 0.803 2.945 ( 0.000 1.528 -0.080) 1.530 3.799 ( -0.000 -2.271 -0.009) 2.271 5.413 ( 0.000 0.293 -0.018) 0.293 6.326 ( -0.000 -0.454 -0.183) 0.489 6.516 ( -0.000 -0.422 0.034) 0.424 6.521 ( -0.000 -0.017 -0.685) 0.685 ======================= Grid point 14 (15/168) ======================= q-point: (-0.02 0.22 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 9.989 0.000 15.135) 18.135 1.080 ( 26.044 -0.000 0.904) 26.059 1.657 ( -6.300 0.000 -0.488) 6.319 1.845 ( 3.388 0.000 3.890) 5.159 2.142 ( 15.747 -0.000 -0.589) 15.758 2.186 ( 17.511 -0.000 0.729) 17.527 2.369 ( 1.569 -0.000 -4.303) 4.580 2.565 ( -0.669 0.000 3.789) 3.847 2.994 ( 3.772 -0.000 -2.175) 4.354 3.024 ( 19.177 -0.000 -1.730) 19.255 3.581 ( -8.700 0.000 0.654) 8.724 5.671 ( 0.809 -0.000 -0.097) 0.815 6.234 ( -3.345 0.000 -0.274) 3.357 6.261 ( -2.346 0.000 -0.067) 2.347 6.642 ( -2.930 0.000 -0.709) 3.015 ======================= Grid point 15 (16/168) ======================= q-point: (-0.45 0.45 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 4.563 -1.601 0.000) 4.836 1.693 ( -1.142 1.219 -0.000) 1.671 1.752 ( -0.131 -3.307 0.000) 3.310 2.176 ( 3.641 2.613 -0.000) 4.482 2.318 ( -0.295 -0.131 0.000) 0.323 2.549 ( 1.507 0.025 -0.000) 1.507 2.726 ( 7.397 -3.316 0.000) 8.106 2.885 ( -0.433 1.409 -0.000) 1.474 2.926 ( -3.563 1.942 -0.000) 4.058 3.314 ( 1.398 -0.212 -0.000) 1.414 4.306 ( 8.450 0.694 -0.000) 8.478 5.189 ( -5.535 -0.711 0.000) 5.581 6.029 ( -0.153 0.424 -0.000) 0.451 6.135 ( -4.032 2.274 -0.000) 4.629 6.438 ( 1.318 -0.263 -0.000) 1.344 ======================= Grid point 16 (17/168) ======================= q-point: ( 0.13 -0.33 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -11.714 3.510 -9.693) 15.604 1.562 ( -5.078 4.103 2.173) 6.881 1.627 ( -16.271 -2.597 0.240) 16.479 1.880 ( -2.735 -1.685 -4.518) 5.543 2.332 ( -3.239 -1.749 1.465) 3.962 2.375 ( -3.394 1.246 2.382) 4.329 2.500 ( -4.032 1.685 0.121) 4.372 2.594 ( -5.562 2.060 -1.065) 6.026 3.087 ( -4.709 0.340 1.358) 4.913 3.372 ( 5.683 -1.310 0.596) 5.862 3.522 ( -24.510 -1.179 -0.359) 24.541 5.583 ( 9.369 0.373 0.144) 9.377 6.158 ( 2.881 -1.277 0.053) 3.152 6.279 ( -3.005 0.516 0.029) 3.050 6.528 ( 5.539 -2.734 0.434) 6.192 ======================= Grid point 17 (18/168) ======================= q-point: (-0.30 -0.10 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 1.477 -7.305 -8.428) 11.250 1.054 ( -14.514 -8.893 -7.260) 18.506 1.397 ( -7.769 -8.249 -9.896) 15.045 1.671 ( -7.034 0.604 1.580) 7.235 1.705 ( -2.604 2.633 -0.957) 3.824 1.906 ( -13.390 5.497 0.609) 14.487 1.953 ( 1.827 -4.568 3.597) 6.095 2.670 ( 2.738 1.482 2.798) 4.186 2.800 ( 0.313 -1.910 1.512) 2.456 2.917 ( 4.510 2.816 -3.917) 6.604 3.819 ( 4.764 4.141 0.569) 6.338 5.471 ( -6.045 -0.792 0.315) 6.105 6.302 ( 2.946 1.340 0.356) 3.256 6.468 ( 3.706 -0.989 0.539) 3.874 6.565 ( -1.950 1.458 0.657) 2.522 ======================= Grid point 18 (19/168) ======================= q-point: ( 0.27 0.13 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 7.862 3.430 5.523) 10.202 1.179 ( 1.531 6.866 12.761) 14.571 1.643 ( 6.607 -2.313 1.245) 7.110 1.794 ( 6.381 0.079 0.550) 6.405 1.884 ( 11.859 -0.156 0.438) 11.868 1.985 ( 9.621 7.149 -2.687) 12.284 2.260 ( 21.349 -3.767 -1.307) 21.719 2.575 ( -5.696 3.777 0.064) 6.835 2.795 ( -1.885 -2.486 2.611) 4.068 2.869 ( 2.099 0.047 -2.186) 3.031 3.692 ( -7.516 -2.857 -0.657) 8.067 5.611 ( 6.734 1.140 -0.440) 6.844 6.236 ( -3.294 -2.053 -0.296) 3.893 6.371 ( -5.434 0.746 -0.287) 5.493 6.586 ( -0.157 -1.998 -0.635) 2.102 ======================= Grid point 19 (20/168) ======================= q-point: (-0.16 0.36 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 12.027 -1.443 6.519) 13.756 1.524 ( -1.462 -5.305 -0.895) 5.575 1.819 ( -0.453 2.108 0.578) 2.232 2.173 ( 19.781 5.266 1.536) 20.528 2.319 ( -0.271 -0.445 -2.348) 2.405 2.440 ( -0.179 -1.075 -2.263) 2.512 2.546 ( 3.870 0.441 1.097) 4.047 2.736 ( 5.753 -3.078 -1.053) 6.609 3.148 ( -0.370 1.743 0.309) 1.809 3.253 ( -2.499 -0.937 0.094) 2.670 4.025 ( 21.801 0.723 -0.233) 21.815 5.351 ( -12.166 -0.403 -0.117) 12.173 6.107 ( -2.056 1.218 0.224) 2.400 6.345 ( 1.822 0.679 -0.013) 1.945 6.408 ( -4.935 1.824 -0.451) 5.280 ======================= Grid point 20 (21/168) ======================= q-point: ( 0.41 -0.41 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( -7.643 5.127 -0.000) 9.203 1.720 ( 1.225 -2.209 0.000) 2.526 1.731 ( -3.682 -0.374 0.000) 3.701 2.026 ( -10.906 3.840 -0.000) 11.562 2.317 ( -1.069 -0.896 0.000) 1.395 2.501 ( -2.654 0.759 -0.000) 2.760 2.586 ( -4.203 2.122 -0.000) 4.708 2.825 ( -5.804 -0.856 0.000) 5.867 3.040 ( 7.096 -2.161 0.000) 7.417 3.255 ( -3.984 -1.207 0.000) 4.163 3.990 ( -21.536 -0.766 0.000) 21.549 5.378 ( 11.779 0.592 -0.000) 11.794 6.046 ( 1.382 -0.966 0.000) 1.686 6.260 ( 7.373 -1.560 0.000) 7.536 6.387 ( -3.414 -0.054 0.000) 3.414 ======================= Grid point 21 (22/168) ======================= q-point: (-0.02 -0.18 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( -18.711 0.000 -4.586) 19.265 0.622 ( -5.741 -0.000 -20.668) 21.451 1.591 ( -33.580 0.000 -1.680) 33.622 1.751 ( -4.507 -0.000 -3.086) 5.462 1.801 ( 6.449 -0.000 0.050) 6.449 1.921 ( -11.697 0.000 -0.196) 11.699 2.266 ( -8.564 0.000 4.577) 9.710 2.593 ( 2.291 -0.000 -1.877) 2.962 2.796 ( -3.789 -0.000 -2.084) 4.324 2.937 ( -1.887 0.000 2.452) 3.095 3.752 ( 7.985 -0.000 -1.475) 8.120 5.579 ( -6.780 0.000 0.050) 6.780 6.301 ( 3.138 -0.000 0.396) 3.163 6.344 ( 4.764 -0.000 0.084) 4.765 6.675 ( 0.381 0.000 1.384) 1.435 ======================= Grid point 22 (23/168) ======================= q-point: (-0.45 0.05 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( -3.343 -5.923 -2.892) 7.391 1.236 ( 15.847 -8.906 -2.289) 18.322 1.453 ( -1.880 1.862 -6.865) 7.357 1.660 ( 6.339 0.572 1.585) 6.559 1.720 ( 6.198 -3.959 1.111) 7.438 1.797 ( 12.557 5.469 0.345) 13.700 2.027 ( -0.411 -2.766 2.155) 3.531 2.603 ( 1.562 3.667 -0.306) 3.997 2.830 ( -2.077 0.272 0.006) 2.094 2.905 ( -3.158 -1.854 -0.165) 3.665 3.758 ( -3.959 2.100 -0.007) 4.481 5.481 ( 6.183 -0.242 0.160) 6.190 6.282 ( -3.569 0.667 0.118) 3.633 6.480 ( -3.686 -0.247 0.340) 3.710 6.543 ( 1.592 0.737 0.258) 1.773 ======================= Grid point 23 (24/168) ======================= q-point: ( 0.12 0.28 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 7.960 1.482 11.756) 14.275 1.516 ( 8.869 2.511 -2.133) 9.461 1.626 ( 9.356 -1.372 0.120) 9.457 1.985 ( 4.940 -2.487 5.690) 7.935 2.268 ( -0.752 -0.038 -2.885) 2.982 2.380 ( 7.994 0.623 1.419) 8.142 2.485 ( 4.803 1.656 -1.023) 5.183 2.611 ( 1.493 0.874 0.453) 1.789 3.048 ( 6.002 0.915 -2.438) 6.543 3.349 ( -2.002 -0.646 -1.818) 2.781 3.525 ( 21.479 -1.147 -0.213) 21.511 5.579 ( -9.359 0.431 -0.224) 9.371 6.157 ( -2.525 -1.358 -0.054) 2.868 6.278 ( 3.046 0.520 -0.040) 3.091 6.517 ( -5.493 -2.556 -0.606) 6.089 ======================= Grid point 24 (25/168) ======================= q-point: (-0.31 0.51 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 0.754 -0.436 -0.591) 1.052 1.621 ( -1.076 -2.532 0.490) 2.794 1.745 ( -0.048 0.992 2.567) 2.752 2.291 ( 0.676 4.255 -3.895) 5.808 2.324 ( 1.103 -0.312 0.923) 1.472 2.564 ( -0.343 0.829 -0.657) 1.112 2.681 ( -4.268 0.588 -5.011) 6.608 2.759 ( -2.923 -0.807 -0.879) 3.157 3.034 ( -0.662 -0.266 6.104) 6.146 3.276 ( -2.981 -2.219 0.562) 3.758 4.316 ( -9.067 1.043 0.059) 9.127 5.168 ( 5.622 -1.425 0.097) 5.801 6.069 ( 1.292 1.945 -0.201) 2.344 6.186 ( 2.833 4.024 0.113) 4.923 6.424 ( -1.400 -0.825 -0.033) 1.626 ======================= Grid point 25 (26/168) ======================= q-point: ( 0.26 -0.26 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -9.255 10.594 -0.000) 14.067 1.067 ( -21.658 0.776 0.000) 21.672 1.748 ( 1.059 3.974 -0.000) 4.112 1.778 ( -1.589 -1.503 0.000) 2.187 2.110 ( -10.468 -2.012 0.000) 10.659 2.346 ( -13.841 4.644 -0.000) 14.599 2.476 ( 2.090 0.141 -0.000) 2.095 2.578 ( -2.638 6.509 -0.000) 7.023 2.928 ( -24.009 -4.651 0.000) 24.456 3.002 ( -5.028 -0.935 0.000) 5.114 3.511 ( 9.026 -2.945 0.000) 9.494 5.703 ( 0.130 1.241 -0.000) 1.248 6.182 ( 2.774 -2.500 0.000) 3.734 6.282 ( 2.796 0.580 -0.000) 2.855 6.564 ( 3.450 -3.030 0.000) 4.591 ======================= Grid point 26 (27/168) ======================= q-point: (-0.17 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( -0.000 -15.724 -4.976) 16.493 0.428 ( -0.000 -10.572 -10.945) 15.217 0.743 ( -0.000 -16.181 -19.997) 25.723 1.622 ( 0.000 0.398 1.051) 1.124 1.636 ( -0.000 -1.758 -3.921) 4.297 1.851 ( 0.000 3.742 0.583) 3.787 2.081 ( -0.000 -4.792 12.308) 13.208 2.741 ( -0.000 -7.211 3.257) 7.913 2.852 ( 0.000 6.768 -0.623) 6.796 2.975 ( 0.000 7.335 -7.555) 10.530 3.975 ( 0.000 10.023 -5.529) 11.447 5.392 ( -0.000 -0.502 0.035) 0.503 6.366 ( 0.000 0.797 0.560) 0.974 6.523 ( -0.000 -2.632 2.924) 3.934 6.546 ( 0.000 0.754 -0.083) 0.758 ======================= Grid point 27 (28/168) ======================= q-point: ( 0.40 0.20 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 16.115 -0.778 0.744) 16.151 1.367 ( 1.387 -2.216 -0.704) 2.707 1.674 ( 1.359 0.453 1.006) 1.751 1.906 ( 1.693 -1.179 1.628) 2.628 2.020 ( 9.483 -1.848 0.236) 9.664 2.352 ( 12.693 2.257 0.394) 12.898 2.484 ( 1.734 0.259 -0.124) 1.757 2.682 ( -2.128 0.966 0.288) 2.355 2.846 ( 17.126 -0.521 1.444) 17.194 2.982 ( 13.403 0.783 -1.070) 13.468 3.465 ( -8.750 -0.286 -1.784) 8.934 5.712 ( 0.271 0.851 -0.016) 0.893 6.131 ( -3.090 -1.208 -0.133) 3.320 6.287 ( -2.361 0.296 0.015) 2.379 6.514 ( -3.614 -0.828 -0.093) 3.709 ======================= Grid point 28 (29/168) ======================= q-point: (-0.03 0.43 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( -0.256 -0.000 -0.769) 0.811 1.645 ( 6.903 0.000 5.799) 9.016 1.846 ( -0.695 0.000 0.934) 1.165 2.214 ( -0.257 -0.000 -4.120) 4.128 2.320 ( -3.745 0.000 -0.707) 3.811 2.607 ( 9.850 -0.000 0.412) 9.859 2.636 ( 1.782 0.000 0.695) 1.913 2.749 ( 1.260 -0.000 -0.747) 1.464 3.164 ( -2.234 0.000 0.529) 2.296 3.208 ( 1.449 -0.000 -0.359) 1.493 4.351 ( 8.806 -0.000 -0.171) 8.808 5.140 ( -6.146 0.000 -0.137) 6.147 6.103 ( -0.382 0.000 0.444) 0.586 6.305 ( -3.638 0.000 -0.524) 3.675 6.400 ( 1.363 -0.000 -0.009) 1.363 ======================= Grid point 29 (30/168) ======================= q-point: ( 0.54 -0.34 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( -4.704 5.449 1.628) 7.381 1.460 ( -16.508 -0.219 1.084) 16.545 1.690 ( 0.097 -2.350 -0.038) 2.352 2.008 ( -5.169 6.423 -1.601) 8.399 2.205 ( -6.594 -0.201 -1.129) 6.693 2.486 ( -0.005 1.586 -1.464) 2.159 2.572 ( -2.335 -0.413 -1.180) 2.649 2.639 ( -2.872 -1.990 -1.001) 3.635 3.077 ( -8.037 -2.258 0.283) 8.353 3.229 ( 8.753 -1.877 3.141) 9.486 3.473 ( -27.701 0.262 0.211) 27.703 5.610 ( 9.614 -0.766 -0.012) 9.644 6.078 ( 1.960 1.169 0.015) 2.283 6.304 ( -3.315 -0.504 -0.030) 3.354 6.408 ( 6.555 1.133 0.040) 6.652 ======================= Grid point 30 (31/168) ======================= q-point: ( 0.11 -0.11 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( -4.271 13.762 -0.000) 14.410 0.392 ( -4.790 14.891 -0.000) 15.643 0.951 ( -32.607 12.457 -0.000) 34.906 1.633 ( -3.479 1.913 -0.000) 3.971 1.713 ( -7.475 -0.534 0.000) 7.494 2.005 ( -7.691 -0.121 0.000) 7.692 2.198 ( 10.585 -0.141 -0.000) 10.586 2.565 ( 1.264 -0.345 0.000) 1.310 2.746 ( 1.040 4.367 -0.000) 4.489 2.916 ( -0.902 -2.117 0.000) 2.301 3.830 ( 3.833 -1.318 0.000) 4.054 5.463 ( -5.744 1.164 0.000) 5.861 6.341 ( 2.381 -1.428 0.000) 2.777 6.457 ( 4.185 1.970 -0.000) 4.626 6.651 ( -1.926 -3.585 0.000) 4.070 ======================= Grid point 31 (32/168) ======================= q-point: (-0.32 0.12 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 9.810 -7.181 -2.534) 12.419 0.912 ( 3.166 -10.610 -12.680) 16.834 1.641 ( 11.747 -0.875 0.768) 11.804 1.762 ( 4.549 -1.343 -2.339) 5.288 1.887 ( 11.074 1.127 0.324) 11.136 2.058 ( 6.861 -6.862 4.185) 10.568 2.278 ( 20.960 1.816 0.517) 21.045 2.553 ( -4.863 -0.286 -2.328) 5.399 2.763 ( -1.889 -0.143 -0.475) 1.953 2.904 ( 3.187 1.510 1.168) 3.715 3.688 ( -7.327 2.820 -0.693) 7.881 5.619 ( 6.675 -1.177 0.369) 6.788 6.241 ( -3.301 2.241 0.183) 3.994 6.377 ( -5.629 -0.759 0.270) 5.687 6.599 ( -0.409 2.535 0.549) 2.626 ======================= Grid point 32 (33/168) ======================= q-point: ( 0.25 0.35 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 3.164 0.018 2.475) 4.017 1.615 ( 1.328 2.914 -1.184) 3.414 1.749 ( 4.313 -2.019 -1.119) 4.891 2.227 ( 0.300 -0.028 3.780) 3.792 2.251 ( 11.902 -4.284 2.218) 12.842 2.470 ( -2.798 1.078 1.005) 3.162 2.532 ( 4.308 -1.612 1.055) 4.719 2.713 ( 4.656 2.147 -1.436) 5.325 3.139 ( -0.936 1.414 -1.855) 2.513 3.218 ( 2.812 0.709 -2.412) 3.772 3.996 ( 21.701 -0.780 -0.296) 21.717 5.361 ( -11.793 1.159 -0.102) 11.850 6.084 ( -1.242 -2.234 0.247) 2.568 6.301 ( -6.102 -2.938 -0.176) 6.775 6.378 ( 2.450 0.259 -0.151) 2.468 ======================= Grid point 33 (34/168) ======================= q-point: (-0.18 -0.42 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 0.881 -2.225 -2.032) 3.140 1.595 ( -5.461 0.279 -2.198) 5.893 1.786 ( -3.952 1.639 2.342) 4.877 2.227 ( 0.674 -0.132 -3.353) 3.423 2.323 ( -12.966 3.169 -3.305) 13.750 2.444 ( 3.439 -1.483 -1.611) 4.077 2.560 ( -5.687 1.039 -0.534) 5.806 2.677 ( -4.793 -1.332 1.530) 5.205 3.118 ( -2.961 -0.644 1.786) 3.518 3.203 ( 1.530 -0.831 3.504) 3.913 4.010 ( -22.016 0.639 0.378) 22.029 5.343 ( 12.064 -0.671 0.215) 12.085 6.121 ( 1.360 1.466 -0.417) 2.042 6.344 ( -1.011 0.866 0.025) 1.331 6.385 ( 4.225 1.342 0.501) 4.461 ======================= Grid point 34 (35/168) ======================= q-point: ( 0.39 -0.19 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -4.076 8.144 -1.706) 9.265 1.114 ( -0.075 10.005 10.362) 14.404 1.643 ( -8.071 0.127 -3.508) 8.802 1.796 ( -4.053 1.869 3.443) 5.637 1.861 ( -9.788 -1.230 -1.049) 9.921 2.121 ( -14.372 -2.075 -0.395) 14.526 2.256 ( -18.709 1.515 -5.201) 19.478 2.553 ( -0.450 -0.563 4.520) 4.577 2.801 ( 4.928 3.301 -1.899) 6.228 2.875 ( -2.495 -1.280 0.197) 2.811 3.632 ( 7.260 -2.806 0.852) 7.830 5.633 ( -7.072 0.104 -0.280) 7.078 6.205 ( 3.814 -1.270 -0.033) 4.020 6.386 ( 5.785 0.095 -0.249) 5.791 6.562 ( 0.575 -1.209 -0.186) 1.352 ======================= Grid point 35 (36/168) ======================= q-point: (-0.04 0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.148 ( 8.510 -0.000 -0.000) 8.510 0.213 ( 13.409 -0.000 -0.000) 13.409 0.815 ( 39.390 -0.000 -0.000) 39.390 1.613 ( 4.036 -0.000 -0.000) 4.036 1.718 ( 7.534 -0.000 -0.000) 7.534 1.941 ( -5.190 0.000 0.000) 5.190 2.205 ( 5.380 -0.000 -0.000) 5.380 2.568 ( -1.239 0.000 0.000) 1.239 2.702 ( 2.033 -0.000 -0.000) 2.033 2.938 ( 0.602 -0.000 -0.000) 0.602 3.842 ( -3.783 0.000 0.000) 3.783 5.446 ( 5.437 -0.000 -0.000) 5.437 6.360 ( -1.997 0.000 0.000) 1.997 6.426 ( -2.914 0.000 0.000) 2.914 6.700 ( -0.034 0.000 0.000) 0.034 ======================= Grid point 36 (37/168) ======================= q-point: (-0.47 0.27 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 6.831 -6.909 -4.793) 10.834 1.485 ( 19.297 2.339 0.114) 19.438 1.733 ( -0.192 1.397 0.705) 1.576 1.883 ( 3.277 -5.892 -0.942) 6.807 2.231 ( 6.298 2.354 1.341) 6.856 2.449 ( 0.070 -2.151 1.320) 2.525 2.561 ( 0.044 -1.193 0.238) 1.217 2.664 ( 6.209 0.132 1.162) 6.318 3.098 ( 6.147 0.188 0.118) 6.151 3.280 ( -7.893 3.113 -1.490) 8.615 3.476 ( 28.166 0.587 -0.177) 28.173 5.611 ( -9.740 -0.592 0.041) 9.758 6.082 ( -2.263 1.569 0.095) 2.755 6.304 ( 3.195 -0.473 0.035) 3.230 6.413 ( -6.446 1.684 0.077) 6.663 ======================= Grid point 37 (38/168) ======================= q-point: ( 0.10 -0.50 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( -0.010 3.153 0.685) 3.227 1.648 ( -5.949 0.330 -5.122) 7.857 1.821 ( 0.651 -2.329 -0.765) 2.536 2.212 ( 0.175 -0.296 3.803) 3.818 2.332 ( 3.308 1.011 0.345) 3.476 2.556 ( -7.775 -3.322 -0.950) 8.508 2.646 ( -4.120 -0.605 -0.550) 4.200 2.766 ( -0.306 1.364 1.748) 2.239 3.129 ( 1.330 -1.509 -0.876) 2.194 3.255 ( -1.008 2.900 0.207) 3.077 4.342 ( -8.732 -0.891 0.176) 8.779 5.148 ( 6.002 0.854 0.085) 6.063 6.089 ( 0.478 -1.414 -0.414) 1.549 6.271 ( 3.451 -3.258 0.441) 4.767 6.409 ( -1.225 0.804 0.056) 1.467 ======================= Grid point 38 (39/168) ======================= q-point: (-0.33 -0.27 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -16.520 0.674 -1.528) 16.604 1.393 ( -2.000 0.655 -5.435) 5.829 1.660 ( 1.277 -1.019 0.122) 1.639 1.940 ( -4.298 2.925 -4.008) 6.565 2.082 ( -8.617 3.663 0.448) 9.374 2.279 ( -14.055 -4.881 -0.596) 14.890 2.474 ( 0.810 -1.097 -0.280) 1.392 2.653 ( -4.311 -1.794 -0.728) 4.726 2.846 ( -9.291 -0.281 -0.001) 9.295 2.968 ( -15.576 -0.585 1.063) 15.624 3.486 ( 8.633 1.651 3.238) 9.367 5.690 ( -0.300 -1.219 0.177) 1.268 6.168 ( 2.781 2.252 0.296) 3.591 6.277 ( 2.448 -0.643 0.045) 2.532 6.545 ( 3.066 2.192 0.347) 3.785 ======================= Grid point 39 (40/168) ======================= q-point: ( 0.24 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 0.000 12.090 6.317) 13.640 0.715 ( 0.000 15.523 2.458) 15.716 1.084 ( 0.000 17.476 11.907) 21.147 1.610 ( -0.000 -0.796 -0.719) 1.073 1.675 ( 0.000 2.349 1.421) 2.745 1.751 ( -0.000 -6.543 -0.648) 6.575 2.121 ( -0.000 0.223 -9.835) 9.837 2.693 ( -0.000 -8.258 5.406) 9.870 2.846 ( 0.000 1.344 -0.718) 1.524 2.907 ( 0.000 1.160 0.959) 1.505 3.855 ( -0.000 -4.165 1.639) 4.475 5.404 ( 0.000 0.642 -0.027) 0.642 6.348 ( -0.000 -1.054 -0.429) 1.138 6.529 ( -0.000 -0.938 0.057) 0.939 6.544 ( -0.000 0.137 -1.607) 1.613 ======================= Grid point 40 (41/168) ======================= q-point: (-0.19 0.19 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 12.117 -7.122 0.000) 14.055 1.066 ( 26.041 0.362 -0.000) 26.043 1.685 ( -4.801 -2.382 0.000) 5.360 1.799 ( 2.873 0.711 -0.000) 2.960 2.142 ( 11.136 1.211 -0.000) 11.202 2.235 ( 19.478 -5.944 0.000) 20.364 2.477 ( -2.774 0.112 0.000) 2.776 2.489 ( 4.249 -2.699 0.000) 5.034 3.009 ( 20.452 3.333 -0.000) 20.722 3.013 ( 3.983 0.331 -0.000) 3.996 3.556 ( -8.764 1.670 0.000) 8.921 5.681 ( 0.447 -0.906 0.000) 1.010 6.221 ( -3.020 1.519 -0.000) 3.380 6.270 ( -2.723 -0.636 0.000) 2.796 6.622 ( -3.179 2.619 -0.000) 4.119 ======================= Grid point 41 (42/168) ======================= q-point: (-0.62 0.42 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 1.754 -1.360 -1.703) 2.797 1.679 ( -0.041 1.616 0.393) 1.664 1.744 ( 0.606 1.247 -0.232) 1.406 2.203 ( -0.089 -3.986 0.434) 4.010 2.330 ( -0.014 0.243 -1.154) 1.180 2.555 ( 0.903 -0.365 0.074) 0.977 2.655 ( 5.749 -1.557 8.693) 10.538 2.786 ( -0.824 1.773 1.068) 2.228 3.047 ( 0.617 0.782 -7.283) 7.351 3.307 ( 2.333 1.037 -0.197) 2.561 4.302 ( 8.749 -0.350 0.008) 8.756 5.191 ( -5.537 0.737 -0.126) 5.587 6.037 ( -0.439 -1.207 0.098) 1.288 6.128 ( -3.782 -1.570 -0.043) 4.095 6.436 ( 1.408 0.355 0.059) 1.454 ======================= Grid point 42 (43/168) ======================= q-point: (-0.05 -0.35 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( -8.924 -0.000 -12.925) 15.706 1.485 ( -3.575 0.000 1.447) 3.857 1.647 ( -14.074 0.000 0.467) 14.082 2.011 ( -4.958 -0.000 -6.333) 8.043 2.263 ( 1.074 0.000 3.291) 3.462 2.375 ( -8.386 0.000 -0.979) 8.443 2.469 ( -6.598 0.000 0.667) 6.632 2.602 ( -0.614 -0.000 -0.870) 1.064 3.039 ( -5.679 0.000 2.815) 6.338 3.355 ( 1.089 0.000 2.115) 2.379 3.537 ( -20.220 0.000 0.303) 20.222 5.576 ( 9.313 -0.000 0.259) 9.317 6.170 ( 2.538 -0.000 0.003) 2.538 6.273 ( -3.117 0.000 0.046) 3.117 6.543 ( 5.384 -0.000 0.705) 5.430 ======================= Grid point 43 (44/168) ======================= q-point: (-0.48 -0.12 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 4.500 1.814 -4.901) 6.897 1.268 ( -17.051 -5.196 -1.820) 17.917 1.488 ( 0.893 5.472 5.011) 7.473 1.655 ( -5.962 0.413 -1.296) 6.115 1.710 ( -9.509 -3.067 -0.163) 9.992 1.800 ( -5.263 3.737 -0.593) 6.482 2.037 ( -1.586 -2.093 -3.435) 4.323 2.570 ( -2.197 0.513 3.274) 3.976 2.811 ( 0.955 -1.779 1.507) 2.520 2.947 ( 3.957 2.318 -3.351) 5.680 3.743 ( 3.935 0.525 1.583) 4.274 5.479 ( -6.054 -0.459 0.057) 6.072 6.279 ( 3.508 0.402 0.139) 3.534 6.477 ( 3.627 -0.550 -0.059) 3.669 6.540 ( -1.543 0.428 0.054) 1.602 ======================= Grid point 44 (45/168) ======================= q-point: ( 0.09 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 14.165 2.266 7.622) 16.244 0.730 ( 7.137 8.047 14.321) 17.911 1.606 ( 23.314 1.933 1.601) 23.449 1.754 ( 4.578 -0.147 3.227) 5.603 1.877 ( 4.741 4.523 -2.800) 7.126 1.932 ( 7.092 2.994 -0.543) 7.718 2.281 ( 12.076 1.088 -2.071) 12.300 2.569 ( -3.099 -1.873 1.244) 3.829 2.781 ( 2.209 -1.319 1.929) 3.216 2.928 ( 2.324 -0.937 -2.062) 3.245 3.733 ( -7.672 -1.818 1.150) 7.968 5.594 ( 6.591 1.307 -0.213) 6.722 6.281 ( -3.098 -1.777 -0.306) 3.585 6.359 ( -5.130 1.106 -0.193) 5.251 6.649 ( -0.287 -2.404 -1.074) 2.648 ======================= Grid point 45 (46/168) ======================= q-point: (-0.34 0.34 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 10.912 -4.174 0.000) 11.683 1.660 ( -1.162 -6.648 0.000) 6.749 1.767 ( -1.806 2.558 -0.000) 3.131 2.046 ( 18.676 4.966 -0.000) 19.325 2.332 ( -0.840 0.577 -0.000) 1.019 2.496 ( 3.907 0.220 -0.000) 3.913 2.542 ( 2.747 -2.336 0.000) 3.606 2.809 ( 6.331 -2.398 0.000) 6.770 3.088 ( -5.430 2.744 -0.000) 6.084 3.266 ( 1.557 -0.103 -0.000) 1.561 4.009 ( 21.679 1.068 -0.000) 21.705 5.363 ( -11.943 -0.815 0.000) 11.971 6.075 ( -1.994 1.760 -0.000) 2.660 6.308 ( -4.831 2.939 -0.000) 5.654 6.389 ( 1.397 0.352 -0.000) 1.440 ======================= Grid point 46 (47/168) ======================= q-point: ( 0.24 -0.44 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( -9.669 3.195 -4.873) 11.290 1.646 ( 1.332 6.486 1.043) 6.703 1.768 ( -0.289 -2.884 0.062) 2.899 2.072 ( -16.404 -4.463 -2.538) 17.189 2.321 ( -0.605 -0.250 1.722) 1.842 2.462 ( -1.919 1.115 1.930) 2.941 2.540 ( -2.703 -0.019 0.487) 2.746 2.791 ( -5.624 2.038 1.720) 6.224 3.116 ( 3.499 -1.394 -2.216) 4.370 3.264 ( -1.379 0.036 0.215) 1.397 4.007 ( -21.660 -1.028 0.182) 21.686 5.363 ( 11.905 0.880 -0.005) 11.937 6.076 ( 1.884 -1.833 -0.111) 2.631 6.307 ( 5.038 -2.951 0.102) 5.839 6.387 ( -1.569 -0.244 0.218) 1.603 ======================= Grid point 47 (48/168) ======================= q-point: (-0.19 -0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -11.584 -1.185 -6.918) 13.545 1.071 ( -2.788 -4.083 -17.331) 18.022 1.650 ( -17.423 -1.022 -2.579) 17.643 1.816 ( -6.350 -5.500 2.982) 8.914 1.836 ( -4.640 3.318 -4.737) 7.415 1.917 ( -10.765 -0.353 0.515) 10.783 2.268 ( -14.343 -3.113 -0.551) 14.687 2.540 ( 2.204 0.700 3.205) 3.952 2.843 ( 1.457 2.101 -3.032) 3.966 2.869 ( -0.716 -0.035 3.193) 3.273 3.742 ( 8.501 2.186 0.748) 8.810 5.589 ( -6.660 -1.021 0.260) 6.743 6.273 ( 3.051 1.637 0.470) 3.494 6.354 ( 5.028 -0.974 0.237) 5.127 6.626 ( -0.297 1.838 1.175) 2.202 ======================= Grid point 49 (49/168) ======================= q-point: (-0.05 0.25 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 12.730 0.000 10.568) 16.545 1.516 ( 0.248 -0.000 -1.457) 1.477 1.660 ( 21.089 -0.000 -0.807) 21.104 1.898 ( 3.167 0.000 4.820) 5.767 2.346 ( -0.166 -0.000 -3.337) 3.341 2.364 ( 6.747 -0.000 -1.121) 6.840 2.481 ( 6.394 -0.000 -0.208) 6.398 2.574 ( 3.930 0.000 1.836) 4.337 3.083 ( 4.661 -0.000 -1.560) 4.916 3.384 ( -5.333 0.000 -0.898) 5.408 3.534 ( 23.479 -0.000 0.390) 23.482 5.580 ( -9.253 0.000 -0.164) 9.255 6.170 ( -2.920 0.000 -0.022) 2.920 6.274 ( 3.083 -0.000 -0.030) 3.083 6.556 ( -5.471 0.000 -0.504) 5.495 ======================= Grid point 50 (50/168) ======================= q-point: ( 0.52 -0.52 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( -1.550 1.497 -0.000) 2.155 1.685 ( 0.297 0.418 -0.000) 0.513 1.741 ( -1.161 -3.890 0.000) 4.060 2.208 ( -0.100 5.330 -0.000) 5.331 2.317 ( 0.147 -0.149 0.000) 0.209 2.555 ( -0.887 0.595 -0.000) 1.068 2.775 ( -6.546 1.583 -0.000) 6.735 2.833 ( -0.801 -3.692 0.000) 3.778 2.909 ( 2.074 0.247 -0.000) 2.088 3.305 ( -2.364 -1.190 0.000) 2.647 4.302 ( -8.790 0.308 0.000) 8.796 5.189 ( 5.546 -0.721 -0.000) 5.593 6.038 ( 0.504 1.284 -0.000) 1.379 6.127 ( 3.722 1.507 -0.000) 4.016 6.437 ( -1.420 -0.367 0.000) 1.466 ======================= Grid point 51 (51/168) ======================= q-point: ( 0.09 -0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( -9.538 5.142 -13.553) 17.353 1.076 ( -24.501 -0.249 -1.015) 24.523 1.674 ( 4.615 1.780 0.938) 5.034 1.834 ( -3.030 -1.052 -3.315) 4.613 2.144 ( -11.711 -0.856 -0.181) 11.743 2.227 ( -18.050 4.444 1.150) 18.625 2.402 ( -0.398 3.324 2.817) 4.375 2.567 ( -0.835 0.359 -3.449) 3.567 2.972 ( -12.189 -2.649 2.705) 12.763 3.014 ( -12.268 -0.568 0.757) 12.305 3.565 ( 8.736 -1.693 -0.632) 8.921 5.680 ( -0.462 0.848 0.160) 0.978 6.219 ( 2.981 -1.506 0.250) 3.350 6.269 ( 2.657 0.623 0.093) 2.730 6.616 ( 3.021 -2.496 0.589) 3.963 ======================= Grid point 52 (52/168) ======================= q-point: (-0.34 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -0.000 -13.400 -3.918) 13.961 0.808 ( -0.000 -6.916 -9.663) 11.883 1.353 ( -0.000 -11.396 -13.152) 17.402 1.591 ( 0.000 0.205 1.185) 1.202 1.709 ( 0.000 2.536 -2.673) 3.685 1.733 ( 0.000 6.561 1.176) 6.665 1.981 ( -0.000 -3.948 4.599) 6.062 2.691 ( 0.000 4.852 3.611) 6.049 2.810 ( -0.000 -4.282 2.610) 5.015 2.977 ( 0.000 4.542 -4.534) 6.418 3.871 ( 0.000 5.368 0.594) 5.401 5.403 ( -0.000 -0.659 0.044) 0.660 6.338 ( 0.000 0.793 0.505) 0.940 6.514 ( -0.000 -0.905 1.271) 1.560 6.531 ( 0.000 0.985 -0.099) 0.990 ======================= Grid point 53 (53/168) ======================= q-point: ( 0.23 0.17 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 20.063 -0.147 2.354) 20.201 1.221 ( 3.376 4.510 10.880) 12.252 1.675 ( -0.739 0.838 -1.554) 1.914 1.874 ( 2.586 -1.310 2.967) 4.148 2.098 ( 9.862 -3.334 -1.000) 10.458 2.281 ( 13.322 4.817 -0.915) 14.196 2.470 ( -3.062 2.795 0.144) 4.148 2.634 ( 3.625 2.405 1.279) 4.534 2.862 ( 16.063 -2.555 -1.652) 16.348 2.992 ( 12.056 0.229 -1.079) 12.107 3.524 ( -8.667 -2.504 -0.649) 9.045 5.695 ( 0.145 1.182 -0.299) 1.228 6.174 ( -2.811 -2.358 -0.317) 3.683 6.279 ( -2.552 0.597 -0.108) 2.623 6.553 ( -3.201 -2.537 -0.439) 4.109 ======================= Grid point 54 (54/168) ======================= q-point: (-0.20 0.40 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 3.675 -1.743 -0.759) 4.137 1.544 ( 5.605 -2.642 3.568) 7.150 1.789 ( -1.762 1.732 2.173) 3.290 2.288 ( 0.421 -0.027 -1.860) 1.907 2.364 ( -1.525 2.048 -3.616) 4.427 2.550 ( 6.996 2.533 -0.393) 7.451 2.630 ( 5.036 -0.254 1.125) 5.166 2.803 ( 0.526 -2.771 -1.814) 3.354 3.091 ( -2.976 2.891 2.552) 4.871 3.254 ( 0.165 -2.817 0.130) 2.825 4.345 ( 8.483 0.881 -0.115) 8.529 5.149 ( -6.148 -0.751 -0.040) 6.194 6.082 ( -0.093 1.363 0.249) 1.389 6.279 ( -3.769 3.379 -0.327) 5.073 6.410 ( 1.135 -0.861 -0.059) 1.426 ======================= Grid point 55 (55/168) ======================= q-point: ( 0.37 -0.37 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -7.943 8.445 -0.000) 11.594 1.488 ( -19.526 -2.739 0.000) 19.717 1.738 ( 0.571 -2.804 0.000) 2.862 1.875 ( -2.837 8.183 -0.000) 8.660 2.242 ( -6.513 -2.169 0.000) 6.865 2.472 ( -0.043 1.597 -0.000) 1.597 2.561 ( -0.711 1.944 -0.000) 2.070 2.677 ( -6.739 0.091 0.000) 6.739 3.098 ( -4.686 -0.573 0.000) 4.720 3.262 ( 7.831 -3.923 0.000) 8.759 3.473 ( -28.577 -0.568 0.000) 28.582 5.611 ( 9.831 0.576 -0.000) 9.848 6.083 ( 2.292 -1.615 0.000) 2.804 6.305 ( -3.180 0.476 0.000) 3.215 6.414 ( 6.428 -1.765 0.000) 6.666 ======================= Grid point 56 (56/168) ======================= q-point: (-0.06 -0.14 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( -7.094 -0.000 -11.112) 13.183 0.541 ( -3.574 -0.000 -22.978) 23.255 0.866 ( -35.628 0.000 -5.928) 36.118 1.655 ( -3.965 -0.000 -3.970) 5.611 1.715 ( -7.938 0.000 0.571) 7.959 1.928 ( 4.998 -0.000 1.253) 5.153 2.059 ( -11.276 0.000 6.099) 12.819 2.639 ( 1.342 0.000 2.659) 2.979 2.856 ( 10.775 -0.000 -11.945) 16.086 2.914 ( -0.546 0.000 2.404) 2.465 3.922 ( 10.378 -0.000 -5.057) 11.544 5.446 ( -5.436 0.000 0.038) 5.436 6.355 ( 2.004 -0.000 0.411) 2.046 6.426 ( 2.919 -0.000 0.075) 2.920 6.653 ( -3.088 0.000 3.180) 4.433 ======================= Grid point 57 (57/168) ======================= q-point: (-0.49 0.09 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 4.246 -3.641 -1.643) 5.830 1.312 ( -1.860 -6.129 -8.178) 10.388 1.592 ( 7.333 1.775 1.138) 7.630 1.810 ( 8.127 -0.590 1.868) 8.360 1.869 ( 5.132 0.495 -2.036) 5.543 2.108 ( 9.998 -4.107 1.762) 10.951 2.171 ( 24.539 4.159 2.091) 24.976 2.626 ( 0.389 -0.768 -2.076) 2.247 2.770 ( -3.737 -0.319 0.461) 3.778 2.873 ( 1.563 -0.224 0.363) 1.620 3.644 ( -7.107 1.859 -0.073) 7.347 5.627 ( 7.039 -0.372 0.282) 7.054 6.204 ( -3.814 1.076 0.081) 3.963 6.381 ( -5.612 -0.202 0.204) 5.620 6.558 ( -0.477 0.869 0.205) 1.012 ======================= Grid point 58 (58/168) ======================= q-point: ( 0.08 0.32 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 5.739 -0.040 5.727) 8.108 1.527 ( 1.865 4.854 2.219) 5.654 1.818 ( 2.389 -2.554 -0.849) 3.598 2.205 ( 6.600 -2.881 0.539) 7.222 2.273 ( 9.995 -0.550 0.046) 10.010 2.427 ( -3.409 1.441 0.385) 3.722 2.555 ( 5.174 -1.228 0.101) 5.319 2.709 ( 4.985 2.151 -1.607) 5.662 3.144 ( 2.162 -0.071 -0.783) 2.301 3.247 ( -2.827 0.526 -1.034) 3.056 4.018 ( 21.874 -0.684 -0.383) 21.888 5.347 ( -12.113 0.538 -0.200) 12.126 6.113 ( -1.750 -1.330 0.388) 2.232 6.344 ( 1.538 -0.741 -0.021) 1.707 6.396 ( -4.696 -1.624 -0.628) 5.008 ======================= Grid point 59 (59/168) ======================= q-point: (-0.35 -0.45 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( -3.128 2.619 0.286) 4.090 1.602 ( -1.425 -3.438 -0.711) 3.789 1.715 ( -3.400 1.008 2.114) 4.129 2.276 ( -4.483 5.448 -1.787) 7.278 2.305 ( -4.163 1.002 -1.300) 4.475 2.538 ( -1.249 -1.048 -5.790) 6.015 2.552 ( -2.716 1.818 -0.852) 3.378 2.696 ( -5.128 -3.330 0.335) 6.123 3.065 ( 4.163 -0.584 5.242) 6.720 3.180 ( -6.145 -2.467 1.184) 6.727 3.991 ( -21.786 0.666 0.176) 21.797 5.359 ( 11.808 -1.225 0.095) 11.872 6.089 ( 0.956 2.398 -0.170) 2.587 6.298 ( 6.467 2.897 0.104) 7.087 6.376 ( -2.748 -0.423 0.047) 2.780 ======================= Grid point 60 (60/168) ======================= q-point: ( 0.22 -0.22 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( -6.293 13.215 -0.000) 14.637 0.751 ( -8.321 8.942 -0.000) 12.214 1.655 ( -14.932 3.442 -0.000) 15.324 1.731 ( -2.838 0.388 0.000) 2.864 1.890 ( -10.691 -1.172 0.000) 10.755 2.110 ( -4.355 6.331 -0.000) 7.684 2.283 ( -20.335 -0.832 0.000) 20.352 2.517 ( 1.807 -0.977 0.000) 2.054 2.762 ( 2.445 1.263 -0.000) 2.752 2.915 ( -3.364 -2.097 0.000) 3.964 3.679 ( 7.183 -2.642 0.000) 7.653 5.623 ( -6.639 1.196 0.000) 6.746 6.243 ( 3.308 -2.320 0.000) 4.041 6.380 ( 5.722 0.779 -0.000) 5.775 6.605 ( 0.580 -2.803 0.000) 2.862 ======================= Grid point 62 (61/168) ======================= q-point: ( 0.36 0.24 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 5.513 -1.432 0.252) 5.701 1.493 ( 16.408 -0.976 -1.408) 16.497 1.687 ( 0.107 2.348 0.013) 2.350 1.963 ( 5.328 -3.376 2.696) 6.859 2.179 ( 5.264 -0.984 0.790) 5.413 2.465 ( -0.470 -0.021 0.732) 0.871 2.550 ( 1.898 1.022 0.773) 2.290 2.628 ( 3.214 0.799 -0.019) 3.312 3.083 ( 8.425 1.562 -0.360) 8.576 3.287 ( -7.666 0.217 -2.144) 7.963 3.477 ( 27.296 -0.439 -0.175) 27.300 5.610 ( -9.526 0.707 -0.009) 9.552 6.079 ( -2.070 -1.297 -0.061) 2.443 6.304 ( 3.277 0.484 0.015) 3.312 6.410 ( -6.527 -1.280 -0.082) 6.652 ======================= Grid point 63 (62/168) ======================= q-point: (-0.07 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 1.109 -0.000 -1.781) 2.099 1.698 ( -2.011 0.000 1.022) 2.255 1.833 ( -0.572 0.000 2.227) 2.300 2.214 ( 0.044 -0.000 -4.765) 4.766 2.315 ( 3.787 -0.000 -0.023) 3.787 2.628 ( -7.745 0.000 -1.564) 7.901 2.640 ( -1.501 0.000 0.328) 1.537 2.739 ( -2.146 0.000 0.193) 2.155 3.146 ( 0.496 0.000 2.391) 2.442 3.198 ( -2.464 0.000 0.631) 2.544 4.348 ( -9.115 0.000 0.167) 9.117 5.137 ( 5.906 -0.000 0.132) 5.907 6.112 ( 1.011 -0.000 -0.448) 1.106 6.296 ( 2.977 -0.000 0.355) 2.998 6.400 ( -1.375 0.000 0.002) 1.375 ======================= Grid point 64 (63/168) ======================= q-point: ( 0.50 -0.30 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -13.911 1.708 -0.895) 14.044 1.315 ( -2.982 7.664 3.305) 8.863 1.691 ( -0.188 -1.910 -0.412) 1.963 1.935 ( -3.043 5.361 -1.030) 6.250 2.037 ( -9.407 -0.171 -1.084) 9.471 2.367 ( -12.906 -2.381 -0.981) 13.160 2.487 ( -2.111 -0.106 -0.424) 2.156 2.692 ( -0.617 -1.335 -0.668) 1.616 2.884 ( -13.205 1.173 -2.116) 13.425 2.953 ( -14.172 -0.876 1.659) 14.296 3.419 ( 9.195 -1.547 2.431) 9.637 5.713 ( -0.285 -1.061 -0.087) 1.103 6.129 ( 3.060 1.011 0.086) 3.224 6.287 ( 2.418 -0.352 -0.051) 2.444 6.513 ( 3.601 0.644 0.040) 3.658 ======================= Grid point 65 (64/168) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 0.000 15.200 -0.000) 15.200 0.356 ( 0.000 18.327 -0.000) 18.327 0.507 ( 0.000 25.614 -0.000) 25.614 1.595 ( 0.000 2.565 -0.000) 2.565 1.633 ( -0.000 -0.523 0.000) 0.523 1.857 ( -0.000 -3.704 0.000) 3.704 2.444 ( -0.000 -8.864 0.000) 8.864 2.578 ( -0.000 -0.342 0.000) 0.342 2.794 ( 0.000 6.885 -0.000) 6.885 2.908 ( -0.000 -2.415 0.000) 2.415 3.869 ( -0.000 -1.269 0.000) 1.269 5.392 ( 0.000 0.499 -0.000) 0.499 6.373 ( -0.000 -0.816 0.000) 0.816 6.546 ( -0.000 -0.744 0.000) 0.744 6.572 ( -0.000 -0.299 0.000) 0.299 ======================= Grid point 66 (65/168) ======================= q-point: (-0.36 0.16 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 10.206 -7.377 -9.081) 15.526 1.084 ( 18.254 -1.598 -2.058) 18.439 1.714 ( -0.525 -1.855 2.204) 2.929 1.817 ( 1.457 0.225 -2.758) 3.127 2.110 ( 10.469 2.412 0.164) 10.745 2.317 ( 13.092 -4.238 2.363) 13.962 2.471 ( -2.290 -2.605 0.251) 3.477 2.602 ( 2.861 -4.160 -1.828) 5.370 2.902 ( 20.618 4.084 2.129) 21.126 3.004 ( 8.393 0.666 0.087) 8.420 3.520 ( -8.879 2.856 -0.684) 9.352 5.700 ( -0.042 -1.214 0.245) 1.239 6.180 ( -2.792 2.458 0.210) 3.726 6.281 ( -2.714 -0.581 0.100) 2.777 6.561 ( -3.368 2.881 0.326) 4.444 ======================= Grid point 67 (66/168) ======================= q-point: ( 0.21 0.39 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( -0.206 3.838 1.409) 4.094 1.667 ( 2.551 -0.565 -2.230) 3.435 1.777 ( -0.508 -2.093 -0.397) 2.190 2.209 ( -0.725 -0.500 3.175) 3.295 2.343 ( -1.299 0.707 -0.818) 1.690 2.534 ( 4.110 -1.922 2.144) 5.018 2.619 ( 4.368 -3.151 1.213) 5.521 2.755 ( 0.139 0.851 -0.568) 1.032 3.122 ( 0.276 1.336 -2.443) 2.798 3.289 ( 2.359 1.793 -0.709) 3.047 4.318 ( 8.851 -1.107 -0.126) 8.921 5.170 ( -5.655 1.433 -0.076) 5.835 6.063 ( -0.892 -1.845 0.327) 2.075 6.189 ( -3.204 -4.081 -0.250) 5.194 6.424 ( 1.336 0.795 -0.003) 1.554 ======================= Grid point 68 (67/168) ======================= q-point: (-0.22 -0.38 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( -6.724 0.851 -3.229) 7.508 1.497 ( -8.371 -1.431 -1.975) 8.719 1.632 ( -5.410 0.467 -0.439) 5.447 2.096 ( -5.706 3.317 -5.551) 8.624 2.249 ( -0.797 0.107 -0.772) 1.115 2.412 ( -8.630 -1.520 -1.645) 8.916 2.478 ( -3.864 -1.152 -0.891) 4.129 2.613 ( 1.549 -0.218 0.165) 1.573 2.995 ( -7.561 -1.835 2.795) 8.267 3.296 ( 2.891 0.210 3.685) 4.688 3.512 ( -22.819 0.834 1.012) 22.856 5.575 ( 9.374 -0.511 0.212) 9.390 6.156 ( 2.104 1.454 0.020) 2.558 6.277 ( -3.096 -0.538 0.032) 3.143 6.506 ( 5.446 2.368 0.494) 5.959 ======================= Grid point 69 (68/168) ======================= q-point: ( 0.35 -0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 1.643 12.197 -1.071) 12.354 1.126 ( -3.408 13.668 8.363) 16.381 1.370 ( -11.240 0.746 0.918) 11.302 1.668 ( -6.964 -1.034 0.421) 7.053 1.741 ( -2.802 3.025 -0.553) 4.160 1.796 ( -12.926 -5.336 0.430) 13.990 2.116 ( -0.445 2.682 -6.102) 6.680 2.552 ( -0.147 -5.088 4.466) 6.772 2.822 ( -0.339 -1.670 0.327) 1.735 2.929 ( 4.424 4.626 -1.598) 6.597 3.748 ( 3.991 -2.877 0.761) 4.979 5.485 ( -6.395 0.046 -0.154) 6.397 6.284 ( 3.646 -0.917 -0.077) 3.760 6.488 ( 3.706 0.069 -0.357) 3.724 6.550 ( -1.413 -1.156 -0.347) 1.858 ======================= Grid point 70 (69/168) ======================= q-point: (-0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 11.497 -0.000 -0.000) 11.497 0.568 ( 21.506 -0.000 -0.000) 21.506 1.574 ( 34.591 -0.000 -0.000) 34.591 1.714 ( 5.267 -0.000 -0.000) 5.267 1.808 ( -7.361 0.000 0.000) 7.361 1.917 ( 11.380 -0.000 -0.000) 11.380 2.344 ( 7.412 -0.000 -0.000) 7.412 2.532 ( -2.267 0.000 0.000) 2.267 2.784 ( 6.993 -0.000 -0.000) 6.993 2.961 ( 1.849 -0.000 -0.000) 1.849 3.733 ( -6.873 0.000 0.000) 6.873 5.580 ( 6.793 -0.000 -0.000) 6.793 6.306 ( -3.166 0.000 0.000) 3.166 6.345 ( -4.763 0.000 0.000) 4.763 6.690 ( -1.064 0.000 0.000) 1.064 ======================= Grid point 71 (70/168) ======================= q-point: (-0.51 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 6.959 -4.150 -3.072) 8.665 1.719 ( -0.733 1.406 0.040) 1.586 1.722 ( 3.328 0.254 0.799) 3.432 2.047 ( 10.868 -2.781 -2.186) 11.429 2.310 ( 2.261 0.767 1.316) 2.726 2.483 ( 2.897 -1.312 1.597) 3.559 2.546 ( 1.255 -0.420 2.585) 2.904 2.802 ( 4.702 0.863 1.845) 5.124 3.096 ( -4.509 0.848 -4.208) 6.225 3.253 ( 4.044 1.125 0.201) 4.202 3.989 ( 21.498 0.696 0.077) 21.509 5.379 ( -11.733 -0.611 -0.083) 11.749 6.046 ( -1.330 1.014 0.009) 1.672 6.260 ( -7.418 1.512 0.042) 7.570 6.386 ( 3.432 0.012 0.099) 3.434 ======================= Grid point 73 (71/168) ======================= q-point: (-0.37 -0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( -3.762 -1.294 -5.881) 7.100 1.366 ( -1.902 -0.327 -5.880) 6.189 1.673 ( -2.021 1.554 -0.350) 2.573 1.807 ( -7.766 1.976 -1.838) 8.222 1.900 ( -15.403 -3.713 -0.649) 15.857 1.959 ( -9.691 -1.043 -0.042) 9.747 2.237 ( -18.400 2.707 0.234) 18.599 2.569 ( 1.868 -3.633 0.648) 4.136 2.800 ( -4.366 -1.659 2.909) 5.502 2.879 ( 6.080 2.395 -4.085) 7.707 3.653 ( 7.462 1.974 3.252) 8.376 5.604 ( -6.771 -1.146 0.268) 6.873 6.230 ( 3.294 1.854 0.311) 3.792 6.367 ( 5.306 -0.810 0.099) 5.369 6.576 ( 0.078 1.553 0.421) 1.611 ======================= Grid point 75 (72/168) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 13.736 -4.487 0.000) 14.450 1.586 ( 0.048 -5.302 0.000) 5.302 1.633 ( 24.302 3.576 -0.000) 24.564 1.829 ( 0.135 1.470 -0.000) 1.476 2.335 ( 6.326 1.796 -0.000) 6.576 2.429 ( -0.659 -0.560 0.000) 0.865 2.488 ( 2.864 -1.498 0.000) 3.232 2.582 ( 8.915 -3.103 0.000) 9.440 3.100 ( 4.164 -0.129 -0.000) 4.166 3.377 ( -8.474 1.661 0.000) 8.635 3.517 ( 27.018 1.120 -0.000) 27.041 5.585 ( -9.378 -0.352 0.000) 9.385 6.158 ( -3.022 1.246 -0.000) 3.268 6.279 ( 2.990 -0.516 -0.000) 3.034 6.532 ( -5.559 2.808 -0.000) 6.228 ======================= Grid point 76 (73/168) ======================= q-point: ( 0.35 -0.55 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( -4.268 1.345 -2.116) 4.950 1.693 ( 1.291 0.012 -0.103) 1.295 1.747 ( -0.146 1.598 0.554) 1.698 2.179 ( -2.634 -1.914 -0.323) 3.272 2.332 ( 0.119 0.080 -1.209) 1.217 2.545 ( -2.045 0.683 0.618) 2.243 2.634 ( -5.982 0.572 6.776) 9.057 2.818 ( 2.499 -1.481 2.357) 3.741 3.055 ( 0.025 0.030 -6.788) 6.788 3.315 ( -1.502 0.201 -0.059) 1.517 4.305 ( -8.472 -0.663 0.080) 8.498 5.191 ( 5.528 0.729 -0.128) 5.577 6.030 ( 0.159 -0.509 -0.065) 0.537 6.134 ( 4.030 -2.194 0.103) 4.590 6.437 ( -1.327 0.271 0.078) 1.357 ======================= Grid point 77 (74/168) ======================= q-point: (-0.08 -0.32 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -22.387 0.000 -1.512) 22.438 1.113 ( -5.650 -0.000 -16.720) 17.649 1.646 ( 5.071 -0.000 0.629) 5.109 1.950 ( -2.852 -0.000 -6.509) 7.106 2.134 ( -16.768 0.000 0.317) 16.771 2.174 ( -12.269 0.000 1.823) 12.404 2.335 ( -2.669 -0.000 -1.119) 2.894 2.618 ( -0.621 -0.000 -1.570) 1.688 2.932 ( -4.505 0.000 4.098) 6.090 2.984 ( -18.214 0.000 2.016) 18.325 3.582 ( 8.778 -0.000 1.026) 8.837 5.669 ( -0.717 0.000 0.153) 0.733 6.228 ( 3.101 -0.000 0.387) 3.125 6.259 ( 2.297 -0.000 0.108) 2.300 6.625 ( 2.528 0.000 0.951) 2.701 ======================= Grid point 78 (75/168) ======================= q-point: (-0.51 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 0.000 2.926 -5.042) 5.829 1.032 ( -0.000 -5.135 -1.642) 5.391 1.537 ( -0.000 -2.326 5.877) 6.321 1.577 ( -0.000 -0.398 0.428) 0.584 1.593 ( 0.000 3.790 0.831) 3.880 1.754 ( 0.000 4.182 -6.577) 7.794 2.032 ( -0.000 -3.365 -1.612) 3.731 2.546 ( 0.000 1.191 3.204) 3.418 2.823 ( -0.000 -2.279 2.353) 3.276 2.991 ( 0.000 2.966 -3.629) 4.686 3.783 ( 0.000 0.647 1.594) 1.720 5.412 ( -0.000 -0.326 0.014) 0.326 6.322 ( 0.000 0.079 0.191) 0.207 6.515 ( -0.000 -0.629 -0.049) 0.631 6.517 ( 0.000 0.501 -0.041) 0.502 ======================= Grid point 80 (76/168) ======================= q-point: (-0.37 0.37 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 7.633 -0.987 -0.000) 7.696 1.646 ( -0.146 -6.609 0.000) 6.611 1.726 ( -1.944 1.992 -0.000) 2.783 2.280 ( 5.133 7.200 -0.000) 8.842 2.311 ( -0.680 -0.558 0.000) 0.880 2.555 ( 1.623 0.478 -0.000) 1.692 2.659 ( 7.078 -3.450 0.000) 7.874 2.881 ( 0.208 -1.740 0.000) 1.752 2.980 ( -4.130 3.680 -0.000) 5.532 3.296 ( 0.456 -1.663 0.000) 1.725 4.325 ( 8.320 1.197 -0.000) 8.406 5.169 ( -5.784 -1.205 0.000) 5.908 6.050 ( -0.182 1.537 -0.000) 1.548 6.203 ( -3.798 4.389 -0.000) 5.805 6.428 ( 1.146 -0.784 0.000) 1.389 ======================= Grid point 81 (77/168) ======================= q-point: ( 0.20 -0.40 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -9.383 6.040 -7.526) 13.459 1.545 ( -22.639 -3.643 0.927) 22.949 1.685 ( 1.584 5.924 2.100) 6.481 1.844 ( -2.169 -1.490 -4.132) 4.899 2.284 ( -5.379 -2.949 1.082) 6.229 2.408 ( -1.064 2.087 1.973) 3.063 2.533 ( -1.019 1.655 -0.193) 1.953 2.641 ( -6.950 2.320 0.420) 7.339 3.094 ( -5.037 0.382 0.813) 5.116 3.335 ( 6.731 -2.500 -0.257) 7.185 3.495 ( -26.846 -1.396 -0.258) 26.883 5.595 ( 9.598 0.852 0.090) 9.636 6.123 ( 2.676 -2.251 0.114) 3.499 6.292 ( -2.907 0.753 0.030) 3.004 6.465 ( 5.813 -3.416 0.256) 6.747 ======================= Grid point 82 (78/168) ======================= q-point: (-0.23 -0.17 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -1.904 -4.236 -11.151) 12.079 0.912 ( -19.195 -6.028 -9.222) 22.132 1.218 ( -10.004 -8.400 -15.398) 20.192 1.682 ( -7.789 0.595 1.599) 7.973 1.763 ( -3.191 1.066 -5.609) 6.541 1.881 ( 2.966 -0.963 5.020) 5.910 1.984 ( -11.595 2.072 0.770) 11.804 2.617 ( 3.615 -4.833 3.940) 7.207 2.819 ( -0.969 2.329 3.440) 4.266 2.979 ( 7.387 3.003 -5.008) 9.416 3.908 ( 7.617 4.691 0.795) 8.981 5.454 ( -5.662 -0.844 0.247) 5.730 6.329 ( 2.235 1.334 0.496) 2.650 6.443 ( 3.434 -1.516 0.446) 3.780 6.593 ( -2.704 1.280 1.164) 3.211 ======================= Grid point 84 (79/168) ======================= q-point: (-0.09 0.29 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 13.168 0.000 7.422) 15.116 1.470 ( -1.579 -0.000 -1.123) 1.938 1.840 ( -0.672 0.000 0.970) 1.180 2.235 ( 23.353 -0.000 1.438) 23.397 2.310 ( -1.893 -0.000 -3.203) 3.721 2.428 ( -1.376 -0.000 -2.303) 2.683 2.551 ( 3.859 0.000 1.552) 4.160 2.701 ( 5.323 -0.000 -0.547) 5.351 3.169 ( 3.477 -0.000 -0.834) 3.576 3.240 ( -6.452 0.000 0.653) 6.485 4.032 ( 21.847 -0.000 -0.246) 21.848 5.347 ( -12.288 0.000 -0.174) 12.290 6.119 ( -2.020 0.000 0.264) 2.037 6.348 ( 3.532 -0.000 -0.016) 3.532 6.429 ( -6.566 0.000 -0.500) 6.585 ======================= Grid point 85 (80/168) ======================= q-point: ( 0.48 -0.48 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( -4.546 4.327 -0.000) 6.276 1.680 ( -5.992 -3.537 0.000) 6.958 1.690 ( 0.020 -0.820 0.000) 0.820 2.152 ( -5.995 7.843 -0.000) 9.872 2.305 ( -2.051 -0.188 0.000) 2.059 2.524 ( -1.636 1.569 -0.000) 2.267 2.619 ( -5.045 1.182 -0.000) 5.181 2.778 ( -5.219 -3.900 0.000) 6.515 3.007 ( 7.202 -1.327 -0.000) 7.323 3.221 ( -5.716 -2.315 0.000) 6.167 3.983 ( -21.547 -0.002 0.000) 21.547 5.378 ( 11.746 -0.650 -0.000) 11.764 6.050 ( 0.889 1.405 -0.000) 1.663 6.256 ( 7.728 1.094 -0.000) 7.805 6.384 ( -3.612 -0.333 0.000) 3.627 ======================= Grid point 88 (81/168) ======================= q-point: ( 0.19 0.21 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 6.105 2.686 8.687) 10.952 1.523 ( 20.425 -1.839 -1.086) 20.536 1.651 ( -1.206 3.748 -1.271) 4.137 1.933 ( 4.579 -2.471 4.706) 7.015 2.242 ( 2.806 -2.560 -2.348) 4.466 2.407 ( 3.401 2.083 1.513) 4.265 2.523 ( 2.019 1.982 -0.919) 2.975 2.631 ( 3.393 0.988 -0.638) 3.591 3.071 ( 6.817 1.303 -1.491) 7.099 3.331 ( -4.724 -1.272 -0.965) 4.987 3.499 ( 24.761 -1.410 -0.033) 24.801 5.593 ( -9.466 0.940 -0.129) 9.513 6.120 ( -2.418 -2.306 -0.147) 3.345 6.291 ( 2.962 0.754 -0.031) 3.057 6.459 ( -5.844 -3.156 -0.356) 6.651 ======================= Grid point 89 (82/168) ======================= q-point: (-0.24 0.44 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 1.504 -2.906 -3.249) 4.612 1.629 ( 0.793 1.347 3.016) 3.398 1.762 ( -0.891 0.624 3.449) 3.616 2.312 ( 0.637 -0.434 -0.320) 0.834 2.354 ( 2.386 1.753 -6.649) 7.279 2.592 ( -0.851 2.015 0.292) 2.207 2.674 ( -3.739 -0.897 -0.782) 3.924 2.751 ( -4.558 -0.525 -1.389) 4.794 3.049 ( -1.011 1.888 4.256) 4.764 3.225 ( -3.252 -2.957 0.775) 4.463 4.336 ( -9.283 0.868 0.093) 9.324 5.144 ( 5.687 -0.937 0.082) 5.765 6.104 ( 1.603 1.530 -0.251) 2.230 6.259 ( 2.384 3.136 0.124) 3.942 6.408 ( -1.370 -0.784 -0.010) 1.578 ======================= Grid point 90 (83/168) ======================= q-point: ( 0.33 -0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -6.711 11.285 -0.000) 13.129 1.095 ( -16.072 1.936 0.000) 16.188 1.741 ( -0.278 -2.300 0.000) 2.317 1.833 ( -2.547 5.060 -0.000) 5.665 2.072 ( -9.645 -1.775 0.000) 9.807 2.399 ( -12.167 0.876 0.000) 12.199 2.483 ( 0.694 0.493 -0.000) 0.851 2.697 ( 5.338 3.912 -0.000) 6.618 2.864 ( -30.475 -0.499 0.000) 30.480 2.974 ( -6.167 -2.097 0.000) 6.514 3.449 ( 9.366 -3.359 0.000) 9.951 5.721 ( 0.084 0.446 -0.000) 0.454 6.137 ( 2.933 -1.794 0.000) 3.438 6.290 ( 2.599 0.188 -0.000) 2.606 6.520 ( 3.757 -1.403 0.000) 4.011 ======================= Grid point 91 (84/168) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.206 ( -0.000 -0.000 -10.243) 10.243 0.293 ( -0.000 -0.000 -14.654) 14.654 0.571 ( -0.000 -0.000 -28.262) 28.262 1.612 ( -0.000 -0.000 -4.061) 4.061 1.626 ( 0.000 0.000 1.170) 1.170 1.888 ( 0.000 0.000 0.546) 0.546 1.982 ( 0.000 0.000 1.490) 1.490 2.649 ( 0.000 0.000 3.237) 3.237 2.909 ( 0.000 0.000 2.326) 2.326 3.102 ( -0.000 -0.000 -0.889) 0.889 4.192 ( 0.000 0.000 2.725) 2.725 5.387 ( 0.000 0.000 0.038) 0.038 6.377 ( 0.000 0.000 0.397) 0.397 6.456 ( 0.000 0.000 0.070) 0.070 6.554 ( -0.000 -0.000 -0.092) 0.092 ======================= Grid point 92 (85/168) ======================= q-point: (-0.53 0.13 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 17.590 -0.739 -0.851) 17.626 1.306 ( 1.622 -4.080 -6.466) 7.816 1.680 ( 2.375 0.177 1.770) 2.967 1.877 ( 0.803 -1.424 -1.458) 2.190 2.034 ( 9.544 2.812 1.514) 10.064 2.352 ( 11.929 -2.228 0.443) 12.144 2.490 ( 0.470 0.149 0.321) 0.588 2.682 ( -3.796 -1.417 0.288) 4.063 2.833 ( 22.114 -0.007 0.202) 22.115 2.992 ( 11.813 0.272 0.022) 11.816 3.480 ( -8.741 1.802 -0.237) 8.928 5.714 ( 0.162 -0.632 0.207) 0.684 6.134 ( -3.060 1.469 0.129) 3.396 6.287 ( -2.402 -0.239 0.069) 2.415 6.517 ( -3.660 1.079 0.131) 3.818 ======================= Grid point 94 (86/168) ======================= q-point: (-0.39 -0.41 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( -12.131 0.636 0.153) 12.148 1.498 ( -4.926 3.202 0.896) 5.943 1.656 ( -0.876 -1.195 -0.529) 1.573 2.116 ( -6.014 4.830 -3.346) 8.407 2.226 ( -5.962 2.236 -0.170) 6.370 2.501 ( -1.907 -1.001 -2.780) 3.516 2.535 ( -7.548 -2.167 -1.186) 7.943 2.617 ( 3.741 -0.327 -0.883) 3.858 3.015 ( -8.623 -3.864 0.944) 9.497 3.210 ( 7.738 -0.366 4.360) 8.889 3.482 ( -26.735 0.593 0.434) 26.745 5.589 ( 9.412 -1.167 0.054) 9.484 6.116 ( 1.856 2.404 0.047) 3.038 6.291 ( -3.070 -0.798 -0.008) 3.172 6.448 ( 5.889 2.706 0.147) 6.483 ======================= Grid point 95 (87/168) ======================= q-point: ( 0.18 -0.18 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -2.746 14.849 -0.000) 15.101 0.702 ( 0.789 16.756 -0.000) 16.775 1.207 ( -22.886 12.569 -0.000) 26.110 1.673 ( -2.964 1.266 -0.000) 3.222 1.705 ( -6.447 0.454 0.000) 6.463 1.918 ( -14.087 -6.958 0.000) 15.712 2.190 ( 7.468 -0.663 -0.000) 7.498 2.546 ( 0.999 -1.944 0.000) 2.186 2.845 ( 4.794 5.506 -0.000) 7.301 2.867 ( -1.452 -2.768 0.000) 3.126 3.793 ( 3.940 -2.469 0.000) 4.649 5.480 ( -6.490 0.632 0.000) 6.521 6.311 ( 3.206 -1.615 0.000) 3.590 6.483 ( 4.004 0.851 -0.000) 4.093 6.592 ( -1.643 -2.572 0.000) 3.052 ======================= Grid point 97 (88/168) ======================= q-point: ( 0.32 0.28 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 4.803 -1.383 0.040) 4.999 1.682 ( -0.089 3.194 -0.751) 3.282 1.718 ( 4.215 -1.030 -0.632) 4.385 2.166 ( 10.644 -4.294 -1.022) 11.523 2.231 ( 2.962 0.500 4.677) 5.559 2.481 ( -1.499 0.010 0.087) 1.502 2.510 ( 1.595 -0.531 1.296) 2.122 2.750 ( 4.163 1.538 -0.013) 4.438 3.163 ( -3.266 0.807 -2.307) 4.080 3.230 ( 5.641 0.660 -0.644) 5.716 3.985 ( 21.446 -0.266 -0.113) 21.448 5.381 ( -11.644 0.663 -0.052) 11.663 6.047 ( -1.047 -1.271 0.081) 1.648 6.258 ( -7.633 -1.244 -0.065) 7.734 6.383 ( 3.542 0.207 -0.012) 3.548 ======================= Grid point 98 (89/168) ======================= q-point: (-0.11 -0.49 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 1.646 -0.000 -1.884) 2.502 1.600 ( -6.373 -0.000 -3.852) 7.447 1.803 ( -3.669 0.000 3.200) 4.869 2.225 ( 0.997 -0.000 -3.029) 3.189 2.359 ( -15.739 0.000 -4.087) 16.261 2.425 ( 5.505 -0.000 -1.348) 5.668 2.568 ( -5.644 0.000 -0.076) 5.644 2.666 ( -4.768 0.000 0.985) 4.869 3.113 ( -5.733 0.000 1.756) 5.996 3.193 ( 4.326 0.000 3.948) 5.856 4.017 ( -22.155 0.000 0.396) 22.159 5.337 ( 12.203 -0.000 0.273) 12.206 6.136 ( 1.336 -0.000 -0.482) 1.420 6.347 ( -3.559 0.000 0.016) 3.559 6.404 ( 6.645 -0.000 0.583) 6.670 ======================= Grid point 99 (90/168) ======================= q-point: ( 0.46 -0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 0.362 4.019 -3.987) 5.672 1.282 ( -0.016 7.909 5.731) 9.767 1.658 ( -5.247 0.823 -2.392) 5.826 1.838 ( -8.304 2.585 1.134) 8.771 1.854 ( -7.068 1.350 0.217) 7.199 2.024 ( -20.633 -6.500 0.343) 21.636 2.293 ( -11.632 1.020 -6.443) 13.336 2.542 ( -3.825 -0.368 4.645) 6.028 2.815 ( -3.220 -2.456 0.212) 4.056 2.900 ( 6.101 3.821 -2.418) 7.594 3.589 ( 7.247 -1.598 2.081) 7.707 5.623 ( -7.086 -1.007 -0.057) 7.158 6.200 ( 3.824 0.689 0.099) 3.887 6.381 ( 5.634 -0.521 -0.150) 5.660 6.553 ( 0.477 0.279 0.026) 0.553 ======================= Grid point 102 (91/168) ======================= q-point: ( 0.17 -0.57 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( -1.642 3.294 -0.331) 3.695 1.664 ( -2.712 1.593 -2.462) 3.994 1.771 ( 0.498 -2.564 -0.529) 2.665 2.201 ( -0.164 -0.836 2.070) 2.238 2.348 ( 1.442 0.523 -0.392) 1.584 2.507 ( -6.625 -1.521 -0.081) 6.798 2.612 ( -3.892 -2.582 0.272) 4.679 2.783 ( 1.423 0.330 2.167) 2.614 3.127 ( 0.231 1.045 -1.855) 2.141 3.299 ( -1.424 1.580 0.159) 2.133 4.321 ( -8.592 -1.164 0.162) 8.672 5.170 ( 5.707 1.370 -0.021) 5.870 6.057 ( 0.503 -1.705 -0.320) 1.806 6.195 ( 3.547 -4.201 0.322) 5.507 6.425 ( -1.252 0.779 0.075) 1.477 ======================= Grid point 103 (92/168) ======================= q-point: (-0.26 -0.34 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -17.470 0.657 -1.606) 17.556 1.398 ( -2.300 0.011 -9.874) 10.139 1.641 ( 2.587 -0.795 0.518) 2.756 2.017 ( -4.442 4.729 -4.613) 7.961 2.135 ( -9.614 1.635 0.194) 9.754 2.186 ( -14.580 -4.475 -1.140) 15.294 2.433 ( 1.329 -3.016 -2.914) 4.399 2.631 ( -7.088 -0.310 -0.279) 7.100 2.841 ( -5.903 -0.290 3.701) 6.973 2.961 ( -15.583 -0.168 0.318) 15.587 3.517 ( 8.641 1.312 4.077) 9.644 5.671 ( -0.481 -0.643 0.180) 0.823 6.205 ( 2.684 1.472 0.330) 3.078 6.264 ( 2.410 -0.624 0.093) 2.491 6.587 ( 2.464 1.933 0.622) 3.193 ======================= Grid point 104 (93/168) ======================= q-point: ( 0.31 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 0.000 12.502 1.204) 12.560 0.973 ( 0.000 10.537 0.961) 10.580 1.349 ( 0.000 9.144 7.596) 11.888 1.592 ( -0.000 -1.178 -0.251) 1.205 1.622 ( -0.000 -5.959 -0.456) 5.976 1.729 ( 0.000 3.468 -0.487) 3.502 2.123 ( -0.000 0.584 -6.098) 6.126 2.550 ( -0.000 -6.724 4.089) 7.870 2.820 ( -0.000 -1.811 1.475) 2.336 2.980 ( 0.000 4.283 -2.136) 4.786 3.789 ( -0.000 -2.955 0.756) 3.050 5.413 ( 0.000 0.268 -0.013) 0.268 6.329 ( -0.000 -0.831 -0.133) 0.842 6.516 ( -0.000 -0.360 0.017) 0.360 6.538 ( -0.000 -0.680 -0.841) 1.081 ======================= Grid point 105 (94/168) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 13.727 -0.000 -0.000) 13.727 1.071 ( 27.443 -0.000 -0.000) 27.443 1.663 ( -6.572 0.000 0.000) 6.572 1.806 ( 3.392 -0.000 -0.000) 3.392 2.154 ( 11.369 -0.000 -0.000) 11.369 2.170 ( 22.926 -0.000 -0.000) 22.926 2.466 ( 4.045 -0.000 -0.000) 4.045 2.478 ( -2.913 0.000 0.000) 2.913 3.016 ( 3.544 -0.000 -0.000) 3.544 3.042 ( 19.345 -0.000 -0.000) 19.345 3.572 ( -8.670 0.000 0.000) 8.670 5.672 ( 0.845 -0.000 -0.000) 0.845 6.237 ( -3.443 0.000 0.000) 3.443 6.262 ( -2.365 0.000 0.000) 2.365 6.649 ( -3.134 0.000 0.000) 3.134 ======================= Grid point 108 (95/168) ======================= q-point: (-0.40 -0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 2.638 -4.654 -9.090) 10.547 1.167 ( -18.429 -5.021 -4.907) 19.721 1.523 ( -3.729 -1.251 -0.989) 4.055 1.645 ( -7.520 -0.815 1.075) 7.640 1.752 ( -1.566 5.836 -2.986) 6.740 1.854 ( -3.394 1.043 3.323) 4.863 1.975 ( -6.693 -2.373 -5.705) 9.109 2.598 ( 0.666 1.071 4.049) 4.241 2.756 ( -0.469 -3.443 2.560) 4.316 3.003 ( 5.269 3.512 -4.605) 7.829 3.777 ( 4.517 2.966 3.575) 6.480 5.466 ( -5.794 -0.849 0.186) 5.858 6.295 ( 2.842 1.157 0.339) 3.087 6.460 ( 3.442 -1.136 0.202) 3.630 6.556 ( -1.627 1.149 0.262) 2.009 ======================= Grid point 110 (96/168) ======================= q-point: (-0.26 0.26 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 13.538 -2.234 -0.000) 13.722 1.537 ( -1.389 -5.229 0.000) 5.410 1.809 ( -1.920 1.700 -0.000) 2.564 2.159 ( 22.367 5.687 -0.000) 23.078 2.338 ( -2.381 0.080 0.000) 2.382 2.503 ( 0.873 -1.697 0.000) 1.908 2.505 ( 4.512 0.498 -0.000) 4.539 2.747 ( 6.193 -3.512 0.000) 7.119 3.142 ( -1.998 2.775 -0.000) 3.419 3.252 ( -1.966 -1.277 0.000) 2.344 4.027 ( 21.785 0.739 -0.000) 21.798 5.352 ( -12.189 -0.345 0.000) 12.194 6.104 ( -2.171 1.175 -0.000) 2.469 6.345 ( 1.907 0.662 -0.000) 2.019 6.412 ( -5.002 1.896 -0.000) 5.350 ======================= Grid point 112 (97/168) ======================= q-point: (-0.12 -0.28 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -13.003 -0.000 -6.836) 14.690 1.031 ( -2.877 -0.000 -19.533) 19.744 1.638 ( -30.155 0.000 -2.921) 30.296 1.749 ( 3.859 0.000 2.222) 4.453 1.886 ( -2.469 -0.000 -7.360) 7.764 1.916 ( -12.447 0.000 0.898) 12.479 2.217 ( -10.399 0.000 0.233) 10.401 2.558 ( -1.672 0.000 4.243) 4.561 2.866 ( -2.007 0.000 4.727) 5.136 2.866 ( 3.657 -0.000 -4.167) 5.545 3.765 ( 9.179 -0.000 0.714) 9.206 5.578 ( -6.750 0.000 0.080) 6.750 6.291 ( 3.059 -0.000 0.579) 3.113 6.342 ( 4.768 -0.000 0.133) 4.770 6.645 ( -0.482 0.000 1.462) 1.539 ======================= Grid point 115 (98/168) ======================= q-point: (-0.41 0.41 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 0.469 1.460 -0.000) 1.534 1.648 ( 0.086 -4.941 0.000) 4.941 1.702 ( -0.473 0.991 -0.000) 1.098 2.313 ( 0.723 -0.194 0.000) 0.748 2.332 ( 0.901 6.754 -0.000) 6.814 2.569 ( 0.007 0.788 -0.000) 0.788 2.743 ( 0.409 -4.187 0.000) 4.207 2.797 ( -8.189 -0.413 0.000) 8.199 2.935 ( -0.076 2.387 -0.000) 2.388 3.270 ( -3.156 -2.419 0.000) 3.976 4.316 ( -9.151 1.014 0.000) 9.207 5.167 ( 5.611 -1.408 0.000) 5.785 6.071 ( 1.467 1.980 -0.000) 2.464 6.185 ( 2.668 4.013 -0.000) 4.819 6.425 ( -1.426 -0.840 0.000) 1.655 ======================= Grid point 117 (99/168) ======================= q-point: (-0.27 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( -0.000 -11.743 -6.674) 13.507 0.663 ( -0.000 -7.693 -12.365) 14.563 1.165 ( -0.000 -7.172 -20.890) 22.087 1.594 ( 0.000 0.070 1.728) 1.730 1.738 ( -0.000 -0.843 -6.069) 6.127 1.835 ( 0.000 3.831 1.094) 3.984 1.927 ( 0.000 -0.080 5.029) 5.030 2.656 ( -0.000 -6.737 4.565) 8.138 2.811 ( 0.000 3.004 3.689) 4.757 3.076 ( 0.000 4.825 -3.386) 5.894 4.005 ( 0.000 8.196 2.151) 8.473 5.391 ( -0.000 -0.511 0.061) 0.514 6.354 ( 0.000 0.892 0.571) 1.059 6.484 ( -0.000 -2.126 1.170) 2.427 6.549 ( 0.000 0.779 -0.142) 0.791 ======================= Grid point 119 (100/168) ======================= q-point: (-0.13 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 0.884 -0.000 -2.086) 2.265 1.525 ( 9.711 0.000 5.203) 11.017 1.807 ( -2.046 0.000 2.498) 3.229 2.285 ( -0.188 -0.000 -1.299) 1.313 2.381 ( -2.301 -0.000 -5.954) 6.383 2.608 ( 11.544 -0.000 -0.309) 11.548 2.609 ( 1.609 0.000 2.154) 2.688 2.764 ( 0.921 -0.000 -0.745) 1.185 3.136 ( -3.862 0.000 1.894) 4.301 3.212 ( 0.555 -0.000 -0.104) 0.565 4.354 ( 8.549 -0.000 -0.107) 8.549 5.142 ( -6.339 0.000 -0.087) 6.340 6.096 ( 0.049 0.000 0.266) 0.271 6.314 ( -4.083 0.000 -0.403) 4.102 6.400 ( 1.355 -0.000 -0.009) 1.355 ======================= Grid point 120 (101/168) ======================= q-point: ( 0.44 -0.44 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -5.107 7.319 -0.000) 8.925 1.451 ( -16.081 -1.142 0.000) 16.122 1.690 ( 0.083 -2.135 0.000) 2.136 2.023 ( -4.883 7.321 -0.000) 8.800 2.215 ( -6.730 -0.500 0.000) 6.748 2.504 ( -0.389 1.738 -0.000) 1.781 2.586 ( -3.790 0.122 0.000) 3.792 2.654 ( -2.279 -1.918 0.000) 2.979 3.072 ( -7.325 -2.359 0.000) 7.696 3.192 ( 9.305 -3.001 0.000) 9.777 3.471 ( -27.944 0.206 0.000) 27.945 5.610 ( 9.678 -0.789 -0.000) 9.710 6.078 ( 1.914 1.119 -0.000) 2.217 6.305 ( -3.331 -0.514 0.000) 3.370 6.408 ( 6.564 1.081 -0.000) 6.653 ======================= Grid point 123 (102/168) ======================= q-point: ( 0.15 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 6.262 1.202 5.208) 8.233 1.630 ( -0.033 5.389 -0.543) 5.416 1.762 ( 2.999 -2.868 -0.485) 4.178 2.141 ( 11.557 -3.196 4.215) 12.710 2.263 ( 3.630 -0.606 -2.902) 4.687 2.456 ( -2.478 1.382 0.802) 2.948 2.526 ( 4.201 -1.466 -0.595) 4.489 2.750 ( 4.800 1.721 -2.167) 5.541 3.148 ( -0.709 0.608 0.690) 1.161 3.254 ( 1.083 0.000 -1.001) 1.474 4.002 ( 21.648 -0.919 -0.301) 21.670 5.363 ( -11.831 1.027 -0.040) 11.875 6.080 ( -1.597 -2.017 0.211) 2.581 6.304 ( -5.551 -2.961 -0.174) 6.294 6.382 ( 1.995 0.007 -0.258) 2.012 ======================= Grid point 124 (103/168) ======================= q-point: (-0.28 -0.52 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( -0.072 -1.931 -2.899) 3.483 1.599 ( -2.798 2.083 0.905) 3.603 1.727 ( -3.328 0.201 3.378) 4.746 2.309 ( -0.666 0.281 -3.093) 3.177 2.377 ( -7.839 4.143 -2.259) 9.149 2.507 ( 0.040 -2.085 -4.566) 5.019 2.576 ( -3.780 0.485 -0.953) 3.928 2.654 ( -5.705 -0.845 0.625) 5.801 3.063 ( 1.359 0.512 4.196) 4.440 3.131 ( -4.293 -2.531 2.602) 5.621 4.004 ( -22.157 0.605 0.225) 22.166 5.340 ( 12.040 -0.749 0.140) 12.064 6.128 ( 1.034 1.574 -0.271) 1.902 6.343 ( -0.385 1.019 0.020) 1.089 6.377 ( 3.644 1.071 0.246) 3.806 ======================= Grid point 125 (104/168) ======================= q-point: ( 0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -0.225 8.252 -0.000) 8.255 0.953 ( -4.484 13.481 -0.000) 14.207 1.712 ( -11.603 3.047 -0.000) 11.996 1.726 ( -1.300 -1.006 0.000) 1.644 1.871 ( -9.488 -0.617 0.000) 9.508 2.126 ( -16.153 -3.749 0.000) 16.582 2.327 ( -17.230 4.521 -0.000) 17.814 2.490 ( -0.027 -1.850 0.000) 1.851 2.824 ( 6.590 4.873 -0.000) 8.196 2.870 ( -3.817 -2.625 0.000) 4.633 3.622 ( 7.360 -3.154 0.000) 8.008 5.636 ( -7.092 0.002 0.000) 7.092 6.205 ( 3.818 -1.350 0.000) 4.050 6.388 ( 5.877 0.060 -0.000) 5.877 6.564 ( 0.638 -1.361 0.000) 1.503 ======================= Grid point 127 (105/168) ======================= q-point: (-0.57 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 4.683 -2.636 -4.117) 6.770 1.491 ( 18.954 0.951 -0.802) 18.994 1.707 ( 0.470 -0.989 1.751) 2.065 1.914 ( 4.216 -1.033 -2.115) 4.829 2.192 ( 5.090 2.109 1.951) 5.845 2.447 ( 0.147 -1.759 -0.895) 1.979 2.551 ( 0.509 -0.803 0.642) 1.148 2.640 ( 4.608 0.141 1.077) 4.735 3.091 ( 7.868 -0.581 0.462) 7.903 3.303 ( -7.492 1.404 -0.440) 7.636 3.478 ( 27.427 0.590 -0.071) 27.433 5.610 ( -9.575 -0.640 0.042) 9.597 6.080 ( -2.184 1.448 0.111) 2.623 6.304 ( 3.232 -0.471 0.025) 3.266 6.411 ( -6.486 1.490 0.104) 6.656 ======================= Grid point 129 (106/168) ======================= q-point: (-0.43 -0.37 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( -13.157 0.870 -1.027) 13.226 1.444 ( -1.441 5.644 -0.696) 5.866 1.656 ( 0.491 -1.599 0.347) 1.708 2.020 ( -6.285 2.898 -3.296) 7.666 2.078 ( -6.564 4.622 0.004) 8.028 2.297 ( -14.016 -4.349 -0.964) 14.707 2.488 ( -2.647 0.100 -1.161) 2.892 2.664 ( -5.428 -1.582 -0.385) 5.667 2.842 ( -6.160 -4.031 0.823) 7.408 2.971 ( -14.861 1.406 -1.649) 15.018 3.406 ( 8.930 0.059 4.329) 9.924 5.688 ( -0.370 -1.316 0.048) 1.368 6.163 ( 2.718 2.184 0.177) 3.491 6.277 ( 2.437 -0.704 -0.003) 2.537 6.540 ( 2.998 1.967 0.174) 3.590 ======================= Grid point 130 (107/168) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 0.000 15.324 -0.000) 15.324 0.690 ( 0.000 16.431 -0.000) 16.431 0.955 ( 0.000 20.767 -0.000) 20.767 1.618 ( -0.000 -1.021 0.000) 1.021 1.658 ( 0.000 3.746 -0.000) 3.746 1.757 ( -0.000 -6.527 0.000) 6.527 2.290 ( -0.000 -6.722 0.000) 6.722 2.557 ( -0.000 -2.348 0.000) 2.348 2.853 ( -0.000 -2.944 0.000) 2.944 2.911 ( 0.000 5.347 -0.000) 5.347 3.834 ( -0.000 -2.415 0.000) 2.415 5.404 ( 0.000 0.636 -0.000) 0.636 6.352 ( -0.000 -1.211 0.000) 1.211 6.528 ( -0.000 -0.920 0.000) 0.920 6.563 ( -0.000 -0.641 0.000) 0.641 ======================= Grid point 132 (108/168) ======================= q-point: ( 0.28 0.32 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 2.219 0.203 -0.487) 2.280 1.682 ( 0.506 1.796 -0.828) 2.041 1.744 ( -0.430 -1.183 0.351) 1.307 2.194 ( -0.646 -0.851 0.395) 1.139 2.351 ( 0.805 0.145 -0.650) 1.045 2.512 ( 4.592 -0.554 3.909) 6.056 2.562 ( 2.231 -2.063 0.285) 3.052 2.771 ( -0.938 0.750 0.262) 1.230 3.149 ( 0.840 1.058 -2.742) 3.057 3.312 ( 2.177 0.611 -0.253) 2.275 4.302 ( 8.648 -0.455 -0.031) 8.660 5.193 ( -5.521 0.762 -0.076) 5.574 6.034 ( -0.304 -0.998 0.144) 1.053 6.129 ( -3.907 -1.749 -0.102) 4.281 6.435 ( 1.381 0.324 0.027) 1.419 ======================= Grid point 133 (109/168) ======================= q-point: (-0.15 -0.45 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( -7.307 0.000 0.769) 7.347 1.476 ( -5.312 -0.000 -7.824) 9.457 1.640 ( -7.894 0.000 0.305) 7.900 2.136 ( -4.853 -0.000 -6.029) 7.739 2.239 ( -0.499 -0.000 -0.961) 1.083 2.397 ( -9.826 0.000 -1.136) 9.891 2.469 ( -4.646 0.000 -1.186) 4.795 2.610 ( 1.907 -0.000 -0.086) 1.909 2.977 ( -7.295 0.000 3.358) 8.030 3.298 ( 1.987 0.000 3.813) 4.300 3.520 ( -21.896 0.000 1.231) 21.930 5.570 ( 9.388 -0.000 0.252) 9.391 6.170 ( 2.089 -0.000 -0.029) 2.089 6.272 ( -3.162 0.000 0.045) 3.162 6.530 ( 5.293 -0.000 0.576) 5.324 ======================= Grid point 134 (110/168) ======================= q-point: ( 0.42 -0.22 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 4.645 8.237 -5.905) 11.149 1.307 ( -8.490 -4.596 -0.316) 9.659 1.355 ( -8.629 8.973 5.669) 13.679 1.647 ( -7.234 -1.303 1.429) 7.488 1.722 ( -10.030 -1.319 -0.693) 10.140 1.793 ( -0.677 1.534 1.324) 2.136 2.162 ( -2.759 1.185 -8.137) 8.673 2.483 ( -2.104 -1.231 5.401) 5.925 2.784 ( -0.360 -2.587 1.027) 2.806 3.014 ( 4.415 4.325 -2.937) 6.843 3.704 ( 3.949 -1.605 1.987) 4.703 5.479 ( -6.055 -0.627 -0.013) 6.088 6.277 ( 3.474 0.192 0.104) 3.480 6.481 ( 3.671 -0.806 -0.238) 3.766 6.540 ( -1.434 0.196 -0.047) 1.448 ======================= Grid point 138 (111/168) ======================= q-point: (-0.29 -0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -6.407 -0.898 -6.618) 9.255 1.363 ( -2.967 -0.098 -11.783) 12.151 1.680 ( -3.927 -0.024 0.324) 3.940 1.773 ( -16.172 -5.525 1.020) 17.120 1.874 ( -11.005 1.826 0.586) 11.171 1.990 ( -5.595 3.606 -7.640) 10.133 2.273 ( -18.152 -0.259 0.756) 18.169 2.495 ( 3.310 -2.847 0.307) 4.377 2.768 ( -3.294 -1.401 5.697) 6.728 2.926 ( 6.227 2.044 -4.314) 7.847 3.692 ( 8.303 1.792 4.369) 9.552 5.584 ( -6.684 -0.792 0.183) 6.733 6.264 ( 2.996 1.503 0.445) 3.381 6.350 ( 4.954 -0.914 0.150) 5.040 6.606 ( -0.454 1.428 0.751) 1.676 ======================= Grid point 140 (112/168) ======================= q-point: (-0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 14.966 -0.000 -0.000) 14.966 1.532 ( -1.354 0.000 0.000) 1.354 1.671 ( 26.190 -0.000 -0.000) 26.190 1.844 ( 0.376 -0.000 -0.000) 0.376 2.352 ( 6.531 -0.000 -0.000) 6.531 2.424 ( -1.048 0.000 0.000) 1.048 2.471 ( 4.448 -0.000 -0.000) 4.448 2.550 ( 8.058 -0.000 -0.000) 8.058 3.099 ( 4.318 -0.000 -0.000) 4.318 3.393 ( -8.727 0.000 0.000) 8.727 3.529 ( 26.432 -0.000 -0.000) 26.432 5.582 ( -9.231 0.000 0.000) 9.231 6.170 ( -3.071 0.000 0.000) 3.071 6.274 ( 3.070 -0.000 -0.000) 3.070 6.561 ( -5.509 0.000 0.000) 5.509 ======================= Grid point 143 (113/168) ======================= q-point: (-0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -0.000 -11.140 -3.958) 11.822 1.009 ( -0.000 -3.472 -10.367) 10.933 1.502 ( -0.000 -0.613 -1.573) 1.688 1.566 ( -0.000 -0.541 1.255) 1.367 1.707 ( 0.000 6.537 1.351) 6.675 1.826 ( 0.000 3.729 -5.936) 7.010 1.929 ( -0.000 -6.523 -1.794) 6.766 2.603 ( 0.000 3.316 4.860) 5.883 2.755 ( -0.000 -4.537 2.742) 5.301 3.062 ( 0.000 4.353 -4.293) 6.114 3.825 ( 0.000 3.720 3.873) 5.370 5.402 ( -0.000 -0.685 0.043) 0.687 6.329 ( 0.000 0.620 0.420) 0.748 6.497 ( -0.000 -1.226 0.409) 1.292 6.533 ( 0.000 1.046 -0.108) 1.051 ======================= Grid point 145 (114/168) ======================= q-point: (-0.30 0.30 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 9.894 -0.319 -0.000) 9.899 1.535 ( 1.077 -4.449 0.000) 4.578 1.761 ( -2.614 1.465 -0.000) 2.997 2.299 ( -0.950 -0.577 0.000) 1.111 2.414 ( 2.911 5.854 -0.000) 6.538 2.564 ( 1.461 0.386 -0.000) 1.511 2.610 ( 8.590 -1.180 -0.000) 8.670 2.825 ( 1.179 -3.812 0.000) 3.990 3.058 ( -4.205 4.185 -0.000) 5.932 3.253 ( -0.154 -2.761 0.000) 2.766 4.346 ( 8.388 0.875 -0.000) 8.434 5.150 ( -6.205 -0.702 0.000) 6.244 6.079 ( 0.038 1.344 -0.000) 1.344 6.283 ( -3.866 3.436 -0.000) 5.172 6.411 ( 1.092 -0.891 0.000) 1.409 ======================= Grid point 147 (115/168) ======================= q-point: (-0.16 -0.24 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -2.406 -0.000 -12.095) 12.332 0.844 ( -25.359 -0.000 -8.074) 26.614 1.132 ( -8.289 -0.000 -19.788) 21.454 1.692 ( -8.821 0.000 1.666) 8.977 1.742 ( -2.780 -0.000 -3.325) 4.334 1.911 ( 3.342 -0.000 -0.959) 3.477 1.989 ( -10.145 0.000 1.855) 10.313 2.561 ( 0.810 0.000 4.379) 4.454 2.844 ( -0.355 0.000 4.598) 4.612 3.011 ( 8.900 -0.000 -5.025) 10.220 3.962 ( 10.318 -0.000 1.366) 10.408 5.445 ( -5.433 0.000 0.066) 5.434 6.345 ( 2.019 0.000 0.613) 2.110 6.424 ( 2.932 -0.000 0.117) 2.934 6.606 ( -3.143 0.000 1.491) 3.479 ======================= Grid point 150 (116/168) ======================= q-point: ( 0.55 -0.55 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( -2.421 2.773 -0.000) 3.681 1.621 ( -3.919 -2.451 0.000) 4.623 1.685 ( -1.291 0.044 0.000) 1.292 2.294 ( -6.056 6.804 -0.000) 9.109 2.312 ( -1.696 0.908 -0.000) 1.924 2.558 ( -1.047 1.858 -0.000) 2.133 2.624 ( -4.542 -1.151 0.000) 4.686 2.694 ( -5.389 -3.978 0.000) 6.698 2.992 ( 5.784 -0.211 -0.000) 5.788 3.169 ( -6.664 -3.059 0.000) 7.332 3.989 ( -21.827 0.624 0.000) 21.836 5.358 ( 11.825 -1.241 -0.000) 11.890 6.090 ( 0.847 2.457 -0.000) 2.599 6.297 ( 6.587 2.878 -0.000) 7.189 6.375 ( -2.846 -0.478 0.000) 2.885 ======================= Grid point 154 (117/168) ======================= q-point: (-0.17 0.37 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 1.947 -0.000 -3.400) 3.918 1.645 ( 1.789 0.000 3.022) 3.512 1.768 ( -1.700 0.000 3.896) 4.251 2.307 ( 1.167 -0.000 -0.542) 1.287 2.368 ( 2.491 -0.000 -7.740) 8.131 2.621 ( -0.416 0.000 1.685) 1.735 2.661 ( -6.149 0.000 -1.490) 6.327 2.741 ( -3.059 0.000 -0.415) 3.087 3.080 ( -1.501 0.000 3.733) 4.024 3.185 ( -3.271 0.000 0.562) 3.319 4.345 ( -9.355 0.000 0.100) 9.355 5.135 ( 5.711 -0.000 0.079) 5.711 6.120 ( 1.612 -0.000 -0.272) 1.635 6.291 ( 2.337 -0.000 0.129) 2.341 6.400 ( -1.385 0.000 -0.002) 1.385 ======================= Grid point 155 (118/168) ======================= q-point: ( 0.40 -0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( -12.472 1.529 0.000) 12.565 1.275 ( -4.242 10.238 -0.000) 11.082 1.694 ( 0.264 -2.535 0.000) 2.549 1.945 ( -3.974 6.682 -0.000) 7.775 2.049 ( -9.156 -0.572 0.000) 9.174 2.379 ( -13.456 -2.785 0.000) 13.741 2.494 ( -1.069 0.601 -0.000) 1.227 2.701 ( -2.468 -1.646 0.000) 2.966 2.918 ( -7.024 -3.867 0.000) 8.018 2.924 ( -19.103 4.728 -0.000) 19.680 3.391 ( 9.548 -2.630 0.000) 9.903 5.714 ( -0.274 -1.149 0.000) 1.181 6.128 ( 3.036 0.937 -0.000) 3.178 6.288 ( 2.461 -0.376 -0.000) 2.489 6.513 ( 3.601 0.577 -0.000) 3.647 ======================= Grid point 159 (119/168) ======================= q-point: (-0.32 -0.48 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( -11.724 0.251 0.494) 11.737 1.546 ( -2.129 1.858 -1.129) 3.043 1.641 ( -2.471 -0.511 -0.392) 2.554 2.194 ( -5.386 3.492 -4.039) 7.583 2.268 ( -4.490 1.469 -0.449) 4.746 2.442 ( -9.013 -3.110 -1.325) 9.626 2.527 ( -3.500 0.129 -3.274) 4.795 2.615 ( 4.639 0.032 -0.986) 4.743 2.946 ( -8.975 -2.943 1.993) 9.653 3.207 ( 6.595 -0.005 4.805) 8.160 3.492 ( -26.075 0.425 0.782) 26.091 5.572 ( 9.409 -0.583 0.125) 9.428 6.156 ( 1.776 1.529 -0.001) 2.343 6.277 ( -3.136 -0.561 0.015) 3.186 6.498 ( 5.412 2.242 0.253) 5.864 ======================= Grid point 160 (120/168) ======================= q-point: ( 0.25 -0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -1.889 14.835 -0.000) 14.954 1.005 ( 3.703 14.414 -0.000) 14.882 1.369 ( -16.291 3.335 -0.000) 16.629 1.660 ( -5.396 -1.560 0.000) 5.617 1.743 ( -2.162 2.398 -0.000) 3.229 1.792 ( -13.787 -5.392 0.000) 14.804 2.200 ( 0.012 2.497 -0.000) 2.497 2.484 ( -0.397 -4.486 0.000) 4.504 2.819 ( -1.361 -2.200 0.000) 2.587 2.947 ( 5.026 5.179 -0.000) 7.216 3.739 ( 4.006 -3.098 0.000) 5.065 5.486 ( -6.502 -0.036 0.000) 6.502 6.285 ( 3.686 -1.028 0.000) 3.827 6.491 ( 3.640 0.030 -0.000) 3.640 6.554 ( -1.216 -1.395 0.000) 1.851 ======================= Grid point 162 (121/168) ======================= q-point: (-0.61 0.21 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 5.567 -1.635 -2.851) 6.465 1.702 ( 0.459 -1.461 1.136) 1.907 1.721 ( 2.648 1.253 -0.155) 2.934 2.111 ( 11.708 -0.717 -4.269) 12.482 2.247 ( 3.129 1.031 4.230) 5.362 2.474 ( -0.995 -0.592 -0.872) 1.449 2.509 ( 1.433 0.355 1.371) 2.014 2.766 ( 4.177 0.066 1.553) 4.456 3.163 ( -2.451 -0.668 -2.048) 3.263 3.245 ( 4.283 0.790 0.639) 4.402 3.987 ( 21.440 0.507 0.122) 21.446 5.381 ( -11.655 -0.646 -0.052) 11.673 6.046 ( -1.199 1.135 -0.028) 1.651 6.259 ( -7.524 1.390 0.067) 7.651 6.384 ( 3.481 -0.091 0.092) 3.484 ======================= Grid point 164 (122/168) ======================= q-point: (-0.47 -0.33 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 0.160 -0.501 -4.224) 4.257 1.429 ( -0.629 7.298 -1.092) 7.406 1.657 ( -1.929 -0.661 0.927) 2.240 1.842 ( -9.794 -1.413 -1.138) 9.961 1.900 ( -21.457 -5.443 0.780) 22.150 1.965 ( -8.964 7.823 0.121) 11.898 2.294 ( -10.864 -0.484 -6.074) 12.456 2.536 ( -2.350 -0.612 3.258) 4.063 2.744 ( -3.316 -4.685 2.197) 6.146 2.971 ( 6.388 3.339 -4.536) 8.516 3.574 ( 7.283 0.006 4.183) 8.398 5.600 ( -6.796 -1.206 0.088) 6.902 6.225 ( 3.284 1.720 0.205) 3.713 6.367 ( 5.304 -0.930 -0.032) 5.386 6.570 ( 0.108 1.304 0.184) 1.322 ======================= Grid point 167 (123/168) ======================= q-point: ( 0.25 -0.65 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( -3.261 1.291 -1.591) 3.851 1.697 ( 0.448 0.888 0.100) 1.000 1.736 ( 0.123 -0.722 0.091) 0.738 2.187 ( -0.214 -0.282 -0.435) 0.561 2.352 ( -0.890 0.000 -0.544) 1.043 2.499 ( -5.121 0.533 2.595) 5.765 2.564 ( -2.195 -1.962 0.587) 3.002 2.782 ( 1.674 -0.358 1.335) 2.171 3.151 ( -0.730 0.915 -2.580) 2.833 3.315 ( -1.812 0.253 0.080) 1.831 4.303 ( -8.541 -0.575 0.087) 8.561 5.193 ( 5.517 0.760 -0.081) 5.569 6.032 ( 0.198 -0.730 -0.123) 0.766 6.132 ( 3.999 -1.989 0.139) 4.469 6.436 ( -1.351 0.293 0.057) 1.383 ======================= Grid point 168 (124/168) ======================= q-point: (-0.18 -0.42 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -17.792 0.000 -1.572) 17.861 1.398 ( -2.341 -0.000 -11.430) 11.667 1.633 ( 2.855 -0.000 0.614) 2.920 2.092 ( -1.277 -0.000 -7.575) 7.682 2.117 ( -13.850 0.000 1.285) 13.910 2.151 ( -13.230 0.000 0.230) 13.232 2.394 ( -1.274 -0.000 -4.407) 4.588 2.632 ( -5.577 0.000 0.021) 5.577 2.837 ( -5.943 0.000 5.415) 8.040 2.959 ( -14.942 0.000 0.033) 14.942 3.530 ( 8.693 0.000 4.343) 9.717 5.665 ( -0.607 0.000 0.147) 0.625 6.220 ( 2.819 -0.000 0.328) 2.838 6.257 ( 2.238 -0.000 0.107) 2.241 6.607 ( 2.221 0.000 0.746) 2.343 ======================= Grid point 169 (125/168) ======================= q-point: ( 0.39 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( -0.000 -2.441 -1.053) 2.658 1.109 ( 0.000 10.581 -4.551) 11.518 1.427 ( 0.000 0.491 4.571) 4.597 1.569 ( -0.000 -1.293 0.335) 1.336 1.580 ( 0.000 2.653 0.487) 2.697 1.793 ( 0.000 2.328 1.534) 2.788 2.139 ( -0.000 0.122 -8.195) 8.196 2.461 ( 0.000 -1.399 5.378) 5.557 2.783 ( -0.000 -2.540 1.499) 2.949 3.061 ( 0.000 4.393 -3.040) 5.342 3.744 ( -0.000 -1.597 1.979) 2.543 5.412 ( -0.000 -0.354 0.006) 0.354 6.319 ( -0.000 -0.202 0.132) 0.241 6.518 ( 0.000 0.564 -0.029) 0.565 6.520 ( -0.000 -1.159 -0.366) 1.215 ======================= Grid point 173 (126/168) ======================= q-point: (-0.33 -0.27 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -1.220 -2.919 -9.934) 10.426 1.053 ( -23.636 -6.666 -6.060) 25.294 1.499 ( -0.694 -0.745 -10.949) 10.996 1.644 ( -7.623 0.539 2.093) 7.924 1.786 ( 1.073 -4.092 4.066) 5.867 1.886 ( -5.085 5.717 -4.078) 8.670 1.994 ( -8.498 2.284 -3.763) 9.570 2.558 ( 2.471 -4.815 1.662) 5.661 2.727 ( -0.955 0.437 5.591) 5.689 3.067 ( 6.343 2.720 -4.350) 8.158 3.843 ( 6.120 3.313 5.562) 8.909 5.450 ( -5.543 -0.679 0.147) 5.587 6.319 ( 2.223 1.207 0.460) 2.571 6.436 ( 3.166 -1.274 0.235) 3.420 6.578 ( -1.953 0.974 0.431) 2.225 ======================= Grid point 175 (127/168) ======================= q-point: (-0.19 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 14.561 -0.000 -0.000) 14.561 1.484 ( -1.204 0.000 0.000) 1.204 1.826 ( -1.894 0.000 0.000) 1.894 2.222 ( 24.802 -0.000 -0.000) 24.802 2.338 ( -2.900 0.000 0.000) 2.900 2.485 ( -0.636 0.000 0.000) 0.636 2.510 ( 4.569 -0.000 -0.000) 4.569 2.707 ( 5.646 -0.000 -0.000) 5.646 3.178 ( 3.111 -0.000 -0.000) 3.111 3.231 ( -7.006 0.000 0.000) 7.006 4.034 ( 21.813 -0.000 -0.000) 21.813 5.349 ( -12.303 0.000 0.000) 12.303 6.116 ( -2.131 0.000 0.000) 2.131 6.348 ( 3.529 -0.000 -0.000) 3.529 6.435 ( -6.555 0.000 0.000) 6.555 ======================= Grid point 180 (128/168) ======================= q-point: (-0.34 0.34 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 2.102 -2.906 0.000) 3.587 1.596 ( 1.968 1.365 -0.000) 2.395 1.714 ( -1.768 0.280 0.000) 1.790 2.310 ( 1.776 -0.127 -0.000) 1.780 2.440 ( 0.854 3.971 -0.000) 4.062 2.582 ( 0.732 0.492 -0.000) 0.882 2.682 ( -2.513 -1.635 0.000) 2.998 2.775 ( -5.792 -1.808 0.000) 6.067 2.993 ( -2.019 3.318 -0.000) 3.884 3.217 ( -3.575 -2.955 0.000) 4.638 4.335 ( -9.375 0.858 0.000) 9.414 5.143 ( 5.635 -0.931 -0.000) 5.711 6.106 ( 1.837 1.550 -0.000) 2.404 6.258 ( 2.152 3.136 -0.000) 3.803 6.408 ( -1.391 -0.795 0.000) 1.603 ======================= Grid point 182 (129/168) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( -0.000 -0.000 -9.171) 9.171 0.573 ( -0.000 -0.000 -13.692) 13.692 1.097 ( -0.000 -0.000 -24.684) 24.684 1.594 ( 0.000 0.000 1.922) 1.922 1.708 ( -0.000 -0.000 -4.686) 4.686 1.872 ( 0.000 0.000 1.041) 1.041 1.951 ( 0.000 0.000 0.809) 0.809 2.571 ( 0.000 0.000 4.222) 4.222 2.842 ( 0.000 0.000 4.413) 4.413 3.127 ( -0.000 -0.000 -1.609) 1.609 4.108 ( 0.000 0.000 5.774) 5.774 5.386 ( 0.000 0.000 0.067) 0.067 6.367 ( 0.000 0.000 0.591) 0.591 6.454 ( 0.000 0.000 0.108) 0.108 6.557 ( -0.000 -0.000 -0.157) 0.157 ======================= Grid point 185 (130/168) ======================= q-point: ( 0.51 -0.51 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -13.753 0.001 0.000) 13.753 1.487 ( -2.476 4.664 -0.000) 5.280 1.660 ( -0.901 -1.002 0.000) 1.347 2.150 ( -5.288 5.881 -0.000) 7.909 2.225 ( -6.821 1.545 -0.000) 6.994 2.535 ( -1.043 1.468 -0.000) 1.800 2.540 ( -9.507 -4.343 0.000) 10.452 2.639 ( 3.921 0.181 -0.000) 3.926 3.005 ( -8.838 -4.376 0.000) 9.862 3.157 ( 9.407 -0.926 -0.000) 9.453 3.478 ( -27.361 0.427 0.000) 27.365 5.588 ( 9.438 -1.211 -0.000) 9.515 6.116 ( 1.760 2.417 -0.000) 2.990 6.291 ( -3.087 -0.811 0.000) 3.192 6.446 ( 5.894 2.647 -0.000) 6.461 ======================= Grid point 189 (131/168) ======================= q-point: (-0.21 -0.59 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 0.485 -0.000 -3.438) 3.472 1.623 ( -2.847 0.000 0.507) 2.892 1.727 ( -3.179 0.000 4.236) 5.296 2.310 ( -0.364 -0.000 -3.728) 3.746 2.430 ( -13.623 0.000 -2.780) 13.904 2.473 ( 5.896 -0.000 -3.323) 6.768 2.577 ( -4.432 0.000 -1.199) 4.591 2.651 ( -5.342 0.000 0.447) 5.360 3.081 ( -6.856 0.000 1.282) 6.975 3.093 ( 3.338 0.000 5.628) 6.543 4.011 ( -22.328 0.000 0.234) 22.329 5.332 ( 12.167 -0.000 0.166) 12.168 6.144 ( 1.009 -0.000 -0.311) 1.056 6.347 ( -3.574 0.000 0.008) 3.574 6.395 ( 6.686 -0.000 0.300) 6.692 ======================= Grid point 190 (132/168) ======================= q-point: ( 0.36 -0.36 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 3.481 3.011 -0.000) 4.603 1.205 ( -2.678 12.785 -0.000) 13.063 1.693 ( -0.836 -2.285 0.000) 2.433 1.797 ( -13.717 6.267 -0.000) 15.081 1.866 ( -8.017 -0.136 0.000) 8.019 2.023 ( -20.015 -6.384 0.000) 21.008 2.406 ( -11.582 3.310 -0.000) 12.046 2.451 ( -3.014 -2.076 0.000) 3.660 2.811 ( -3.332 -3.773 0.000) 5.034 2.928 ( 6.425 5.569 -0.000) 8.503 3.565 ( 7.360 -2.690 0.000) 7.836 5.624 ( -7.114 -1.123 0.000) 7.202 6.199 ( 3.825 0.625 -0.000) 3.876 6.383 ( 5.696 -0.586 -0.000) 5.726 6.553 ( 0.499 0.187 -0.000) 0.533 ======================= Grid point 194 (133/168) ======================= q-point: (-0.36 -0.44 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( -13.664 0.632 -1.019) 13.717 1.525 ( 0.228 2.824 -3.479) 4.487 1.633 ( 0.594 -0.897 0.359) 1.134 2.072 ( -9.995 2.636 -1.074) 10.392 2.151 ( -9.205 1.471 -1.065) 9.382 2.232 ( -7.544 -1.338 -3.258) 8.326 2.490 ( -0.963 0.004 -2.583) 2.756 2.634 ( -10.135 -1.295 -0.121) 10.218 2.766 ( -7.160 -3.447 3.545) 8.701 2.989 ( -11.203 0.476 -3.033) 11.616 3.413 ( 8.652 0.488 5.827) 10.442 5.669 ( -0.459 -0.628 0.090) 0.783 6.200 ( 2.527 1.479 0.187) 2.934 6.263 ( 2.359 -0.666 0.044) 2.452 6.578 ( 2.346 1.754 0.312) 2.946 ======================= Grid point 195 (134/168) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 0.000 15.301 -0.000) 15.301 0.963 ( 0.000 11.406 -0.000) 11.406 1.269 ( 0.000 11.462 -0.000) 11.462 1.594 ( -0.000 -1.421 0.000) 1.421 1.627 ( -0.000 -6.275 0.000) 6.275 1.727 ( 0.000 3.230 -0.000) 3.230 2.214 ( -0.000 -0.619 0.000) 0.619 2.480 ( -0.000 -5.599 0.000) 5.599 2.807 ( -0.000 -1.895 0.000) 1.895 3.003 ( 0.000 4.574 -0.000) 4.574 3.780 ( -0.000 -3.092 0.000) 3.092 5.413 ( 0.000 0.259 -0.000) 0.259 6.330 ( -0.000 -1.004 0.000) 1.004 6.515 ( -0.000 -0.336 0.000) 0.336 6.548 ( -0.000 -1.014 0.000) 1.014 ======================= Grid point 199 (135/168) ======================= q-point: (-0.50 -0.30 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 2.311 -4.769 -6.599) 8.463 1.260 ( -18.347 -2.248 -4.502) 19.024 1.487 ( -2.201 6.759 3.317) 7.844 1.617 ( -6.180 -1.307 1.611) 6.519 1.765 ( -3.285 2.212 0.939) 4.070 1.796 ( -4.890 1.265 2.302) 5.551 2.157 ( -3.694 -0.751 -10.661) 11.308 2.506 ( -0.768 2.660 5.573) 6.223 2.713 ( -0.355 -4.909 1.520) 5.151 3.095 ( 4.951 4.115 -4.390) 7.792 3.691 ( 4.086 0.287 4.503) 6.087 5.463 ( -5.683 -0.893 0.068) 5.754 6.289 ( 2.790 1.034 0.223) 2.984 6.459 ( 3.376 -1.330 -0.051) 3.629 6.553 ( -1.364 1.028 0.067) 1.709 ======================= Grid point 203 (136/168) ======================= q-point: (-0.22 -0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -7.457 -0.000 -6.716) 10.035 1.361 ( -3.477 -0.000 -13.632) 14.068 1.695 ( 2.815 0.000 2.999) 4.113 1.697 ( -24.012 0.000 -2.709) 24.164 1.888 ( -12.895 0.000 1.664) 13.002 2.053 ( -2.499 -0.000 -9.259) 9.591 2.240 ( -15.613 0.000 -1.369) 15.673 2.477 ( -0.467 0.000 2.468) 2.512 2.753 ( -2.240 0.000 6.678) 7.043 2.947 ( 6.425 -0.000 -4.207) 7.679 3.711 ( 8.832 0.000 4.782) 10.044 5.576 ( -6.717 0.000 0.080) 6.718 6.280 ( 2.957 -0.000 0.510) 3.001 6.339 ( 4.775 -0.000 0.129) 4.777 6.621 ( -0.708 0.000 0.912) 1.154 ======================= Grid point 208 (137/168) ======================= q-point: (-0.37 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( -0.000 -9.024 -5.963) 10.817 0.900 ( -0.000 -6.448 -11.338) 13.043 1.509 ( -0.000 0.729 -12.775) 12.796 1.558 ( 0.000 -0.345 1.818) 1.851 1.796 ( -0.000 -5.591 3.254) 6.469 1.810 ( 0.000 3.929 1.292) 4.136 1.928 ( 0.000 5.651 -7.944) 9.749 2.584 ( -0.000 -5.682 2.324) 6.139 2.719 ( 0.000 1.418 5.424) 5.606 3.139 ( 0.000 3.191 -3.516) 4.748 3.912 ( 0.000 4.645 6.824) 8.255 5.390 ( -0.000 -0.525 0.065) 0.529 6.344 ( 0.000 0.890 0.471) 1.007 6.470 ( -0.000 -1.509 0.392) 1.559 6.552 ( 0.000 0.811 -0.152) 0.825 ======================= Grid point 210 (138/168) ======================= q-point: (-0.23 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 10.734 -0.000 -0.000) 10.734 1.490 ( 1.715 -0.000 -0.000) 1.715 1.776 ( -2.902 0.000 0.000) 2.902 2.293 ( -1.040 0.000 0.000) 1.040 2.470 ( -0.466 0.000 0.000) 0.466 2.567 ( 1.369 -0.000 -0.000) 1.369 2.612 ( 12.173 -0.000 -0.000) 12.173 2.773 ( 0.945 -0.000 -0.000) 0.945 3.112 ( -4.724 0.000 0.000) 4.724 3.213 ( 0.186 -0.000 -0.000) 0.186 4.355 ( 8.449 -0.000 -0.000) 8.449 5.143 ( -6.413 0.000 0.000) 6.413 6.093 ( 0.198 -0.000 -0.000) 0.198 6.318 ( -4.235 0.000 0.000) 4.235 6.400 ( 1.351 -0.000 -0.000) 1.351 ======================= Grid point 215 (139/168) ======================= q-point: (-0.38 -0.62 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( -1.767 2.188 -0.000) 2.813 1.589 ( -1.645 -1.006 0.000) 1.929 1.679 ( -1.890 -0.783 0.000) 2.046 2.333 ( -0.534 1.042 -0.000) 1.171 2.404 ( -7.957 4.570 -0.000) 9.176 2.563 ( -2.757 -4.043 0.000) 4.894 2.590 ( -0.537 1.361 -0.000) 1.463 2.657 ( -5.790 -0.688 0.000) 5.831 3.000 ( 3.262 1.086 -0.000) 3.438 3.109 ( -6.714 -3.104 0.000) 7.397 4.002 ( -22.212 0.593 0.000) 22.220 5.338 ( 12.034 -0.771 -0.000) 12.059 6.131 ( 0.907 1.615 -0.000) 1.852 6.343 ( -0.092 1.091 -0.000) 1.095 6.375 ( 3.366 0.956 -0.000) 3.499 ======================= Grid point 221 (140/168) ======================= q-point: ( 0.47 -0.47 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -11.740 0.841 0.000) 11.770 1.448 ( -1.308 7.568 -0.000) 7.680 1.652 ( -0.037 -1.756 0.000) 1.756 2.052 ( -9.676 0.935 0.000) 9.721 2.079 ( -3.345 6.893 -0.000) 7.662 2.308 ( -14.146 -4.067 0.000) 14.719 2.505 ( -2.474 0.640 -0.000) 2.556 2.668 ( -7.315 -1.710 0.000) 7.512 2.828 ( -7.712 -5.395 0.000) 9.412 2.999 ( -11.879 2.942 -0.000) 12.237 3.353 ( 9.418 -1.324 -0.000) 9.511 5.687 ( -0.385 -1.369 0.000) 1.422 6.162 ( 2.686 2.162 -0.000) 3.448 6.277 ( 2.449 -0.732 0.000) 2.556 6.538 ( 2.980 1.893 -0.000) 3.530 ======================= Grid point 225 (141/168) ======================= q-point: (-0.25 -0.55 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -10.710 0.000 0.237) 10.713 1.566 ( -2.093 -0.000 -1.969) 2.874 1.635 ( -3.044 0.000 0.188) 3.050 2.237 ( -3.777 -0.000 -3.958) 5.471 2.274 ( -4.393 -0.000 -1.582) 4.669 2.412 ( -10.462 0.000 -0.400) 10.470 2.529 ( -3.667 -0.000 -3.972) 5.406 2.616 ( 4.614 -0.000 -0.992) 4.720 2.916 ( -9.169 0.000 2.549) 9.517 3.207 ( 6.194 0.000 4.900) 7.898 3.497 ( -25.867 0.000 0.957) 25.884 5.566 ( 9.450 -0.000 0.152) 9.451 6.171 ( 1.741 -0.000 -0.031) 1.741 6.271 ( -3.201 0.000 0.027) 3.201 6.522 ( 5.230 -0.000 0.295) 5.238 ======================= Grid point 226 (142/168) ======================= q-point: ( 0.32 -0.32 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( -0.917 14.452 -0.000) 14.481 1.207 ( 10.597 4.247 -0.000) 11.416 1.353 ( -22.970 -2.212 0.000) 23.077 1.627 ( -5.019 -1.782 0.000) 5.326 1.731 ( -10.935 -0.743 0.000) 10.961 1.774 ( -1.191 0.393 -0.000) 1.254 2.287 ( -2.157 5.941 -0.000) 6.321 2.390 ( -2.474 -4.856 0.000) 5.450 2.774 ( -0.751 -2.955 0.000) 3.049 3.046 ( 4.520 5.270 -0.000) 6.942 3.681 ( 3.969 -2.798 0.000) 4.856 5.479 ( -6.079 -0.692 0.000) 6.118 6.276 ( 3.463 0.107 -0.000) 3.465 6.483 ( 3.701 -0.891 0.000) 3.807 6.541 ( -1.371 0.085 0.000) 1.373 ======================= Grid point 230 (143/168) ======================= q-point: (-0.39 -0.41 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( -2.247 -0.682 -4.354) 4.947 1.539 ( -1.163 3.695 -6.319) 7.412 1.647 ( 0.208 -0.352 2.162) 2.200 1.767 ( -21.706 -4.115 0.051) 22.093 1.858 ( -12.148 -0.399 0.981) 12.194 2.114 ( -10.013 7.308 -2.202) 12.591 2.284 ( -11.234 -0.811 -4.765) 12.230 2.512 ( 0.887 -1.625 -0.127) 1.856 2.653 ( -3.503 -4.289 5.132) 7.550 3.022 ( 7.043 1.947 -5.182) 8.958 3.582 ( 7.548 0.595 6.096) 9.721 5.582 ( -6.684 -0.692 0.083) 6.720 6.257 ( 2.948 1.434 0.265) 3.289 6.348 ( 4.939 -0.953 0.052) 5.031 6.596 ( -0.393 1.224 0.326) 1.326 ======================= Grid point 235 (144/168) ======================= q-point: (-0.54 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -0.000 -9.496 -2.537) 9.829 1.202 ( -0.000 -2.591 -8.738) 9.114 1.484 ( 0.000 7.881 2.298) 8.209 1.545 ( -0.000 -1.166 0.853) 1.444 1.683 ( 0.000 6.472 0.933) 6.539 1.788 ( -0.000 -3.005 4.388) 5.318 2.121 ( -0.000 -0.867 -11.510) 11.543 2.500 ( 0.000 4.057 5.824) 7.098 2.712 ( -0.000 -5.010 1.549) 5.244 3.148 ( 0.000 4.619 -4.192) 6.238 3.734 ( 0.000 0.509 4.745) 4.772 5.401 ( -0.000 -0.710 0.027) 0.711 6.322 ( 0.000 0.530 0.260) 0.590 6.495 ( -0.000 -1.501 -0.041) 1.501 6.535 ( 0.000 1.096 -0.071) 1.098 ======================= Grid point 239 (145/168) ======================= q-point: (-0.26 -0.34 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 0.430 -0.000 -10.719) 10.727 0.970 ( -29.676 0.000 -5.504) 30.182 1.493 ( 0.781 -0.000 -15.051) 15.071 1.655 ( -9.175 0.000 1.931) 9.375 1.732 ( 0.696 0.000 3.387) 3.457 1.964 ( -10.447 0.000 1.075) 10.502 2.010 ( -1.229 -0.000 -7.988) 8.082 2.495 ( 1.019 0.000 1.588) 1.887 2.736 ( 0.071 0.000 6.348) 6.349 3.094 ( 6.724 -0.000 -4.114) 7.883 3.879 ( 7.259 0.000 6.634) 9.834 5.443 ( -5.434 0.000 0.071) 5.434 6.333 ( 2.035 -0.000 0.545) 2.107 6.421 ( 2.950 -0.000 0.111) 2.952 6.588 ( -2.154 0.000 0.515) 2.215 ======================= Grid point 246 (146/168) ======================= q-point: (-0.27 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 3.010 -0.000 -0.000) 3.010 1.611 ( 2.938 -0.000 -0.000) 2.938 1.716 ( -2.842 0.000 0.000) 2.842 2.309 ( 2.314 -0.000 -0.000) 2.314 2.475 ( 1.077 -0.000 -0.000) 1.077 2.586 ( 0.993 -0.000 -0.000) 0.993 2.677 ( -5.574 0.000 0.000) 5.574 2.748 ( -3.292 0.000 0.000) 3.292 3.034 ( -2.879 0.000 0.000) 2.879 3.179 ( -3.590 0.000 0.000) 3.590 4.344 ( -9.443 0.000 0.000) 9.443 5.134 ( 5.636 -0.000 -0.000) 5.636 6.122 ( 1.863 -0.000 -0.000) 1.863 6.290 ( 2.067 -0.000 -0.000) 2.067 6.400 ( -1.389 0.000 0.000) 1.389 ======================= Grid point 251 (147/168) ======================= q-point: (-0.42 -0.58 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -12.553 0.422 0.000) 12.560 1.554 ( -1.017 2.498 -0.000) 2.697 1.645 ( -1.300 -0.805 0.000) 1.529 2.242 ( -4.239 3.589 -0.000) 5.554 2.265 ( -6.453 2.158 -0.000) 6.805 2.457 ( -9.768 -3.820 0.000) 10.488 2.558 ( -1.949 0.856 -0.000) 2.128 2.644 ( 3.877 0.166 -0.000) 3.881 2.925 ( -9.624 -3.514 0.000) 10.245 3.148 ( 8.837 -0.184 -0.000) 8.839 3.484 ( -27.376 0.257 0.000) 27.377 5.570 ( 9.429 -0.612 -0.000) 9.448 6.156 ( 1.652 1.557 -0.000) 2.270 6.277 ( -3.151 -0.573 0.000) 3.203 6.496 ( 5.400 2.201 -0.000) 5.831 ======================= Grid point 257 (148/168) ======================= q-point: ( 0.43 -0.43 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 2.028 -0.671 0.000) 2.137 1.433 ( -0.241 10.957 -0.000) 10.960 1.650 ( -0.612 -2.027 0.000) 2.117 1.859 ( -8.558 -0.702 0.000) 8.586 1.879 ( -27.700 -5.223 0.000) 28.188 1.961 ( -8.936 7.171 -0.000) 11.457 2.420 ( -5.531 -0.943 0.000) 5.611 2.445 ( -6.143 0.776 0.000) 6.192 2.723 ( -2.630 -5.461 0.000) 6.062 3.024 ( 6.383 4.345 -0.000) 7.722 3.524 ( 7.203 -1.534 0.000) 7.365 5.600 ( -6.807 -1.242 0.000) 6.920 6.223 ( 3.277 1.675 -0.000) 3.680 6.368 ( 5.328 -0.992 -0.000) 5.420 6.568 ( 0.131 1.227 -0.000) 1.234 ======================= Grid point 261 (149/168) ======================= q-point: (-0.28 -0.52 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -13.911 0.000 -1.005) 13.947 1.553 ( 0.846 -0.000 -4.555) 4.633 1.623 ( 0.601 0.000 0.400) 0.722 2.102 ( -12.393 0.000 0.255) 12.395 2.149 ( -15.328 0.000 0.102) 15.329 2.234 ( 1.593 -0.000 -6.364) 6.561 2.487 ( -0.357 -0.000 -4.279) 4.294 2.624 ( -11.457 0.000 0.610) 11.473 2.729 ( -8.578 0.000 5.123) 9.991 2.993 ( -9.844 -0.000 -3.323) 10.390 3.419 ( 8.575 0.000 6.359) 10.675 5.663 ( -0.522 0.000 0.088) 0.529 6.215 ( 2.608 -0.000 0.178) 2.614 6.255 ( 2.191 -0.000 0.066) 2.192 6.596 ( 2.074 -0.000 0.373) 2.108 ======================= Grid point 262 (150/168) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -0.000 -1.341 0.000) 1.341 1.161 ( 0.000 15.114 -0.000) 15.114 1.377 ( 0.000 0.235 -0.000) 0.235 1.565 ( -0.000 -1.593 0.000) 1.593 1.575 ( 0.000 2.094 -0.000) 2.094 1.767 ( 0.000 0.515 -0.000) 0.515 2.270 ( 0.000 5.900 -0.000) 5.900 2.364 ( -0.000 -5.832 0.000) 5.832 2.767 ( -0.000 -2.653 0.000) 2.653 3.094 ( 0.000 5.119 -0.000) 5.119 3.722 ( -0.000 -2.847 0.000) 2.847 5.412 ( -0.000 -0.365 0.000) 0.365 6.317 ( -0.000 -0.314 0.000) 0.314 6.518 ( 0.000 0.589 -0.000) 0.589 6.525 ( -0.000 -1.380 0.000) 1.380 ======================= Grid point 266 (151/168) ======================= q-point: (-0.43 -0.37 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 456 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( -3.431 -2.252 -6.309) 7.527 1.158 ( -20.746 -7.046 -4.346) 22.337 1.603 ( -6.029 0.733 1.965) 6.383 1.634 ( 1.682 6.295 -3.470) 7.382 1.710 ( -1.322 -4.193 3.276) 5.482 1.890 ( -9.171 4.585 1.529) 10.366 2.160 ( -3.432 1.144 -10.059) 10.689 2.541 ( 1.528 -0.366 1.634) 2.266 2.617 ( -0.569 -3.529 4.137) 5.467 3.162 ( 5.726 2.678 -5.232) 8.205 3.708 ( 4.617 1.151 7.251) 8.673 5.448 ( -5.486 -0.616 0.067) 5.521 6.312 ( 2.226 1.133 0.277) 2.513 6.434 ( 3.095 -1.255 0.058) 3.341 6.573 ( -1.480 0.888 0.120) 1.730 ======================= Grid point 275 (152/168) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( -0.000 -0.000 -7.204) 7.204 0.827 ( -0.000 -0.000 -11.896) 11.896 1.517 ( -0.000 -0.000 -17.126) 17.126 1.554 ( 0.000 0.000 2.020) 2.020 1.735 ( 0.000 0.000 2.399) 2.399 1.849 ( 0.000 0.000 1.242) 1.242 2.001 ( -0.000 -0.000 -6.126) 6.126 2.506 ( 0.000 0.000 1.696) 1.696 2.739 ( 0.000 0.000 5.951) 5.951 3.171 ( -0.000 -0.000 -3.057) 3.057 3.964 ( 0.000 0.000 8.754) 8.754 5.384 ( 0.000 0.000 0.073) 0.073 6.355 ( 0.000 0.000 0.526) 0.526 6.452 ( 0.000 0.000 0.101) 0.101 6.560 ( -0.000 -0.000 -0.167) 0.167 ======================= Grid point 282 (153/168) ======================= q-point: (-0.31 -0.69 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -0.719 0.000 0.000) 0.719 1.614 ( -1.656 0.000 0.000) 1.656 1.665 ( -2.083 0.000 0.000) 2.083 2.344 ( 0.106 -0.000 -0.000) 0.106 2.459 ( -12.953 0.000 0.000) 12.953 2.511 ( 1.560 -0.000 -0.000) 1.560 2.604 ( -0.207 0.000 0.000) 0.207 2.650 ( -5.389 0.000 0.000) 5.389 3.021 ( 2.603 -0.000 -0.000) 2.603 3.068 ( -7.320 0.000 0.000) 7.320 4.008 ( -22.393 0.000 0.000) 22.393 5.331 ( 12.153 -0.000 -0.000) 12.153 6.147 ( 0.881 -0.000 -0.000) 0.881 6.347 ( -3.580 0.000 0.000) 3.580 6.392 ( 6.702 -0.000 -0.000) 6.702 ======================= Grid point 288 (154/168) ======================= q-point: (-0.46 -0.54 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( -12.153 0.613 0.000) 12.169 1.556 ( 1.391 3.782 -0.000) 4.030 1.628 ( -0.410 -0.775 0.000) 0.876 2.080 ( -11.108 1.729 0.000) 11.242 2.161 ( -11.234 0.213 0.000) 11.236 2.272 ( -3.359 1.783 -0.000) 3.803 2.520 ( -2.333 0.978 -0.000) 2.530 2.635 ( -11.201 -1.702 0.000) 11.330 2.724 ( -9.136 -4.980 0.000) 10.405 3.037 ( -8.751 1.118 0.000) 8.822 3.338 ( 9.221 -0.398 -0.000) 9.229 5.668 ( -0.447 -0.634 0.000) 0.776 6.198 ( 2.465 1.486 -0.000) 2.878 6.263 ( 2.348 -0.688 0.000) 2.447 6.575 ( 2.315 1.696 -0.000) 2.870 ======================= Grid point 294 (155/168) ======================= q-point: ( 0.40 -0.40 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 0.308 -6.062 0.000) 6.070 1.323 ( -18.497 -3.796 0.000) 18.883 1.434 ( 0.336 13.147 -0.000) 13.152 1.598 ( -4.425 -1.101 0.000) 4.560 1.749 ( -2.018 -2.997 0.000) 3.614 1.775 ( -8.407 4.867 -0.000) 9.715 2.319 ( -3.719 -2.392 0.000) 4.422 2.399 ( -0.263 5.339 -0.000) 5.345 2.698 ( -0.326 -4.947 0.000) 4.958 3.146 ( 4.822 5.158 -0.000) 7.061 3.638 ( 3.867 -1.685 0.000) 4.218 5.463 ( -5.661 -0.914 0.000) 5.734 6.287 ( 2.772 0.991 -0.000) 2.944 6.460 ( 3.385 -1.427 0.000) 3.673 6.553 ( -1.276 0.993 -0.000) 1.617 ======================= Grid point 298 (156/168) ======================= q-point: (-0.32 -0.48 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -3.165 -0.000 -4.426) 5.441 1.571 ( -4.680 -0.000 -7.910) 9.191 1.640 ( 0.866 0.000 2.390) 2.542 1.730 ( -19.034 0.000 -0.358) 19.038 1.856 ( -13.262 0.000 1.459) 13.342 2.225 ( -19.011 0.000 2.289) 19.149 2.242 ( -1.757 -0.000 -9.684) 9.842 2.495 ( 0.698 -0.000 -3.040) 3.119 2.606 ( -2.783 0.000 8.183) 8.643 3.041 ( 7.432 -0.000 -5.278) 9.115 3.589 ( 7.753 0.000 6.853) 10.348 5.575 ( -6.696 0.000 0.049) 6.696 6.272 ( 2.879 -0.000 0.282) 2.893 6.337 ( 4.783 -0.000 0.078) 4.783 6.609 ( -0.637 0.000 0.391) 0.747 ======================= Grid point 303 (157/168) ======================= q-point: (-0.47 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -0.000 -7.548 -3.571) 8.350 1.096 ( -0.000 -6.027 -8.094) 10.091 1.527 ( -0.000 -0.696 1.215) 1.400 1.660 ( 0.000 8.280 -3.525) 9.000 1.706 ( -0.000 -4.296 4.635) 6.320 1.788 ( 0.000 4.005 0.907) 4.106 2.126 ( -0.000 1.159 -10.047) 10.114 2.559 ( 0.000 -0.276 1.708) 1.730 2.614 ( -0.000 -2.778 3.861) 4.756 3.224 ( 0.000 3.024 -5.043) 5.880 3.757 ( 0.000 1.583 8.073) 8.227 5.389 ( -0.000 -0.540 0.043) 0.542 6.336 ( 0.000 0.867 0.279) 0.910 6.466 ( -0.000 -1.394 0.080) 1.397 6.554 ( 0.000 0.837 -0.099) 0.843 ======================= Grid point 319 (158/168) ======================= q-point: (-0.35 -0.65 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( -12.182 0.000 0.000) 12.182 1.581 ( -0.870 0.000 0.000) 0.870 1.633 ( -1.096 0.000 0.000) 1.096 2.279 ( -3.047 0.000 0.000) 3.047 2.289 ( -6.022 0.000 0.000) 6.022 2.416 ( -10.430 0.000 0.000) 10.430 2.566 ( -2.479 0.000 0.000) 2.479 2.645 ( 3.765 -0.000 -0.000) 3.765 2.888 ( -10.154 0.000 0.000) 10.154 3.146 ( 8.731 -0.000 -0.000) 8.731 3.487 ( -27.509 0.000 0.000) 27.509 5.565 ( 9.474 -0.000 -0.000) 9.474 6.171 ( 1.611 -0.000 -0.000) 1.611 6.271 ( -3.216 0.000 0.000) 3.216 6.519 ( 5.208 -0.000 -0.000) 5.208 ======================= Grid point 325 (159/168) ======================= q-point: (-0.49 -0.51 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -0.470 -0.619 0.000) 0.777 1.605 ( 3.129 6.410 -0.000) 7.133 1.622 ( -0.504 -0.724 0.000) 0.882 1.767 ( -26.715 -5.019 0.000) 27.182 1.843 ( -11.398 -0.639 0.000) 11.416 2.116 ( -14.439 7.262 -0.000) 16.163 2.422 ( -7.099 1.210 0.000) 7.201 2.437 ( -0.187 -1.515 0.000) 1.526 2.610 ( -2.011 -5.938 0.000) 6.269 3.089 ( 7.286 2.402 -0.000) 7.672 3.505 ( 7.058 -0.529 -0.000) 7.077 5.581 ( -6.682 -0.671 0.000) 6.716 6.254 ( 2.928 1.419 -0.000) 3.253 6.348 ( 4.944 -0.989 -0.000) 5.042 6.593 ( -0.351 1.165 -0.000) 1.217 ======================= Grid point 331 (160/168) ======================= q-point: ( 0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -0.000 -8.896 0.000) 8.896 1.312 ( -0.000 -6.091 0.000) 6.091 1.443 ( 0.000 14.288 -0.000) 14.288 1.536 ( -0.000 -1.409 0.000) 1.409 1.674 ( 0.000 6.432 -0.000) 6.432 1.735 ( -0.000 -3.772 0.000) 3.772 2.281 ( -0.000 -2.671 0.000) 2.671 2.400 ( 0.000 6.738 -0.000) 6.738 2.696 ( -0.000 -4.817 0.000) 4.817 3.198 ( 0.000 5.628 -0.000) 5.628 3.677 ( -0.000 -1.736 0.000) 1.736 5.401 ( -0.000 -0.721 0.000) 0.721 6.319 ( 0.000 0.501 -0.000) 0.501 6.496 ( -0.000 -1.635 0.000) 1.635 6.535 ( 0.000 1.115 -0.000) 1.115 ======================= Grid point 335 (161/168) ======================= q-point: (-0.36 -0.44 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 2.646 -0.000 -7.248) 7.715 1.062 ( -29.834 0.000 -3.525) 30.042 1.618 ( -9.006 0.000 1.342) 9.106 1.653 ( 0.422 0.000 3.915) 3.938 1.704 ( 3.192 -0.000 -6.259) 7.026 1.936 ( -9.828 0.000 1.736) 9.980 2.179 ( -3.175 -0.000 -8.427) 9.005 2.508 ( 0.531 -0.000 -2.269) 2.331 2.601 ( 1.149 0.000 6.996) 7.090 3.189 ( 6.029 -0.000 -5.497) 8.159 3.722 ( 5.009 0.000 8.497) 9.864 5.442 ( -5.437 0.000 0.046) 5.437 6.324 ( 2.048 -0.000 0.301) 2.070 6.419 ( 2.966 -0.000 0.066) 2.966 6.582 ( -1.580 0.000 0.142) 1.587 ======================= Grid point 357 (162/168) ======================= q-point: (-0.38 -0.62 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( -12.365 0.000 0.000) 12.365 1.594 ( 2.275 -0.000 -0.000) 2.275 1.619 ( -0.375 0.000 0.000) 0.375 2.101 ( -11.877 0.000 0.000) 11.877 2.148 ( -16.204 0.000 0.000) 16.204 2.308 ( 4.349 -0.000 -0.000) 4.349 2.535 ( -0.622 0.000 0.000) 0.622 2.615 ( -14.176 0.000 0.000) 14.176 2.668 ( -11.230 0.000 0.000) 11.230 3.047 ( -7.733 0.000 0.000) 7.733 3.334 ( 9.148 -0.000 -0.000) 9.148 5.662 ( -0.490 0.000 0.000) 0.490 6.213 ( 2.531 -0.000 -0.000) 2.531 6.255 ( 2.174 -0.000 -0.000) 2.174 6.593 ( 2.036 -0.000 -0.000) 2.036 ======================= Grid point 363 (163/168) ======================= q-point: ( 0.47 0.53 -0.61) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( -6.340 -2.119 0.000) 6.684 1.206 ( -17.312 -7.244 0.000) 18.766 1.579 ( -4.613 0.628 0.000) 4.656 1.663 ( 1.310 6.275 -0.000) 6.411 1.676 ( -2.602 -1.429 0.000) 2.969 1.871 ( -8.748 4.187 -0.000) 9.698 2.294 ( -4.524 -0.491 0.000) 4.551 2.478 ( 2.336 2.811 -0.000) 3.655 2.596 ( -0.057 -5.126 0.000) 5.126 3.232 ( 5.760 3.457 -0.000) 6.718 3.617 ( 3.801 -0.599 -0.000) 3.848 5.448 ( -5.472 -0.604 0.000) 5.506 6.309 ( 2.227 1.117 -0.000) 2.491 6.433 ( 3.090 -1.290 0.000) 3.348 6.572 ( -1.334 0.869 -0.000) 1.592 ======================= Grid point 373 (164/168) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -0.000 -0.000 -4.107) 4.107 1.031 ( -0.000 -0.000 -8.278) 8.278 1.520 ( 0.000 0.000 1.346) 1.346 1.657 ( 0.000 0.000 4.403) 4.403 1.750 ( -0.000 -0.000 -6.635) 6.635 1.827 ( 0.000 0.000 0.877) 0.877 2.144 ( -0.000 -0.000 -7.203) 7.203 2.514 ( -0.000 -0.000 -1.991) 1.991 2.617 ( 0.000 0.000 6.006) 6.006 3.254 ( -0.000 -0.000 -5.376) 5.376 3.776 ( 0.000 0.000 9.681) 9.681 5.383 ( 0.000 0.000 0.049) 0.049 6.347 ( 0.000 0.000 0.291) 0.291 6.450 ( 0.000 0.000 0.059) 0.059 6.563 ( -0.000 -0.000 -0.109) 0.109 ======================= Grid point 395 (165/168) ======================= q-point: (-0.42 -0.58 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -1.345 0.000 0.000) 1.345 1.614 ( -0.214 0.000 0.000) 0.214 1.668 ( 4.656 -0.000 -0.000) 4.656 1.715 ( -27.426 0.000 0.000) 27.426 1.839 ( -13.051 0.000 0.000) 13.051 2.196 ( -19.151 0.000 0.000) 19.151 2.412 ( 5.313 -0.000 -0.000) 5.313 2.450 ( -9.763 0.000 0.000) 9.763 2.533 ( 0.246 -0.000 -0.000) 0.246 3.113 ( 7.838 -0.000 -0.000) 7.838 3.501 ( 7.009 -0.000 -0.000) 7.009 5.575 ( -6.688 0.000 0.000) 6.688 6.270 ( 2.851 -0.000 -0.000) 2.851 6.336 ( 4.786 -0.000 -0.000) 4.786 6.605 ( -0.585 0.000 0.000) 0.585 ======================= Grid point 401 (166/168) ======================= q-point: ( 0.43 0.57 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -0.000 -7.081 0.000) 7.081 1.185 ( -0.000 -6.042 0.000) 6.042 1.514 ( -0.000 -0.835 0.000) 0.835 1.649 ( -0.000 -4.271 0.000) 4.271 1.690 ( 0.000 10.865 -0.000) 10.865 1.778 ( 0.000 4.033 -0.000) 4.033 2.249 ( -0.000 -1.211 0.000) 1.211 2.504 ( 0.000 3.905 -0.000) 3.905 2.596 ( -0.000 -4.960 0.000) 4.960 3.294 ( 0.000 3.994 -0.000) 3.994 3.656 ( -0.000 -0.613 0.000) 0.613 5.388 ( -0.000 -0.547 0.000) 0.547 6.334 ( 0.000 0.866 -0.000) 0.866 6.465 ( -0.000 -1.419 0.000) 1.419 6.555 ( 0.000 0.848 -0.000) 0.848 ======================= Grid point 433 (167/168) ======================= q-point: (-0.46 -0.54 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 3.829 -0.000 -0.000) 3.829 1.098 ( -29.985 0.000 0.000) 29.985 1.603 ( -9.015 0.000 0.000) 9.015 1.608 ( -0.319 0.000 0.000) 0.319 1.764 ( 3.917 -0.000 -0.000) 3.917 1.913 ( -9.257 0.000 0.000) 9.257 2.290 ( -5.624 0.000 0.000) 5.624 2.505 ( 3.483 -0.000 -0.000) 3.483 2.539 ( 0.295 -0.000 -0.000) 0.295 3.266 ( 6.262 -0.000 -0.000) 6.262 3.611 ( 3.788 -0.000 -0.000) 3.788 5.442 ( -5.438 0.000 0.000) 5.438 6.321 ( 2.053 -0.000 -0.000) 2.053 6.419 ( 2.972 -0.000 -0.000) 2.972 6.581 ( -1.408 0.000 0.000) 1.408 ======================= Grid point 471 (168/168) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 1.10e-04 3.39e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -0.000 0.000 -0.000) 0.000 1.121 ( 0.000 -0.000 0.000) 0.000 1.506 ( 0.000 0.000 -0.000) 0.000 1.604 ( 0.000 0.000 -0.000) 0.000 1.808 ( -0.000 0.000 -0.000) 0.000 1.818 ( -0.000 0.000 -0.000) 0.000 2.232 ( -0.000 0.000 -0.000) 0.000 2.542 ( 0.000 0.000 -0.000) 0.000 2.542 ( -0.000 0.000 -0.000) 0.000 3.335 ( -0.000 0.000 -0.000) 0.000 3.650 ( 0.000 0.000 -0.000) 0.000 5.383 ( 0.000 0.000 -0.000) 0.000 6.344 ( -0.000 0.000 -0.000) 0.000 6.450 ( 0.000 0.000 -0.000) 0.000 6.564 ( 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 3/13650 10.0 101.230 156.944 136.316 0.000 0.000 0.000 3/13650 20.0 58.056 30.496 33.428 0.000 0.000 0.000 3/13650 30.0 34.579 13.163 14.880 0.000 0.000 0.000 3/13650 40.0 25.325 8.209 9.290 0.000 0.000 0.000 3/13650 50.0 20.366 5.998 6.775 0.000 0.000 0.000 3/13650 60.0 17.172 4.753 5.358 0.000 0.000 0.000 3/13650 70.0 14.894 3.951 4.448 0.000 0.000 0.000 3/13650 80.0 13.170 3.390 3.811 0.000 0.000 0.000 3/13650 90.0 11.812 2.973 3.338 0.000 0.000 0.000 3/13650 100.0 10.713 2.651 2.974 0.000 0.000 0.000 3/13650 110.0 9.802 2.394 2.683 0.000 0.000 0.000 3/13650 120.0 9.036 2.184 2.445 0.000 0.000 0.000 3/13650 130.0 8.381 2.008 2.247 0.000 0.000 0.000 3/13650 140.0 7.815 1.860 2.079 0.000 0.000 0.000 3/13650 150.0 7.321 1.732 1.935 0.000 0.000 0.000 3/13650 160.0 6.886 1.622 1.810 0.000 0.000 0.000 3/13650 170.0 6.500 1.524 1.700 0.000 0.000 0.000 3/13650 180.0 6.155 1.438 1.604 0.000 0.000 0.000 3/13650 190.0 5.845 1.362 1.517 0.000 0.000 0.000 3/13650 200.0 5.565 1.293 1.440 0.000 0.000 0.000 3/13650 210.0 5.311 1.231 1.370 0.000 0.000 0.000 3/13650 220.0 5.078 1.174 1.307 0.000 0.000 0.000 3/13650 230.0 4.866 1.123 1.249 0.000 0.000 0.000 3/13650 240.0 4.670 1.076 1.196 0.000 0.000 0.000 3/13650 250.0 4.490 1.033 1.148 0.000 0.000 0.000 3/13650 260.0 4.323 0.993 1.103 0.000 0.000 0.000 3/13650 270.0 4.168 0.956 1.062 0.000 0.000 0.000 3/13650 280.0 4.024 0.922 1.024 0.000 0.000 0.000 3/13650 290.0 3.889 0.890 0.988 0.000 0.000 0.000 3/13650 300.0 3.763 0.861 0.955 0.000 0.000 0.000 3/13650 310.0 3.645 0.833 0.924 0.000 0.000 0.000 3/13650 320.0 3.535 0.807 0.895 0.000 0.000 0.000 3/13650 330.0 3.430 0.783 0.868 0.000 0.000 0.000 3/13650 340.0 3.332 0.760 0.842 0.000 0.000 0.000 3/13650 350.0 3.240 0.738 0.818 0.000 0.000 0.000 3/13650 360.0 3.152 0.718 0.795 0.000 0.000 0.000 3/13650 370.0 3.069 0.698 0.773 0.000 0.000 0.000 3/13650 380.0 2.990 0.680 0.753 0.000 0.000 0.000 3/13650 390.0 2.915 0.663 0.734 0.000 0.000 0.000 3/13650 400.0 2.844 0.646 0.715 0.000 0.000 0.000 3/13650 410.0 2.776 0.631 0.698 0.000 0.000 0.000 3/13650 420.0 2.712 0.616 0.681 0.000 0.000 0.000 3/13650 430.0 2.650 0.601 0.665 0.000 0.000 0.000 3/13650 440.0 2.591 0.588 0.650 0.000 0.000 0.000 3/13650 450.0 2.535 0.575 0.636 0.000 0.000 0.000 3/13650 460.0 2.481 0.562 0.622 0.000 0.000 0.000 3/13650 470.0 2.429 0.550 0.608 0.000 0.000 0.000 3/13650 480.0 2.380 0.539 0.596 0.000 0.000 0.000 3/13650 490.0 2.332 0.528 0.584 0.000 0.000 0.000 3/13650 500.0 2.286 0.518 0.572 0.000 0.000 0.000 3/13650 510.0 2.243 0.508 0.561 0.000 0.000 0.000 3/13650 520.0 2.200 0.498 0.550 0.000 0.000 0.000 3/13650 530.0 2.160 0.488 0.540 0.000 0.000 0.000 3/13650 540.0 2.120 0.479 0.530 0.000 0.000 0.000 3/13650 550.0 2.082 0.471 0.520 0.000 0.000 0.000 3/13650 560.0 2.046 0.462 0.511 0.000 0.000 0.000 3/13650 570.0 2.011 0.454 0.502 0.000 0.000 0.000 3/13650 580.0 1.977 0.447 0.493 0.000 0.000 0.000 3/13650 590.0 1.944 0.439 0.485 0.000 0.000 0.000 3/13650 600.0 1.912 0.432 0.477 0.000 0.000 0.000 3/13650 610.0 1.881 0.425 0.469 0.000 0.000 0.000 3/13650 620.0 1.851 0.418 0.461 0.000 0.000 0.000 3/13650 630.0 1.823 0.411 0.454 0.000 0.000 0.000 3/13650 640.0 1.795 0.405 0.447 0.000 0.000 0.000 3/13650 650.0 1.767 0.399 0.440 0.000 0.000 0.000 3/13650 660.0 1.741 0.393 0.433 0.000 0.000 0.000 3/13650 670.0 1.715 0.387 0.427 0.000 0.000 0.000 3/13650 680.0 1.691 0.381 0.420 0.000 0.000 0.000 3/13650 690.0 1.667 0.376 0.414 0.000 0.000 0.000 3/13650 700.0 1.643 0.370 0.408 0.000 0.000 0.000 3/13650 710.0 1.620 0.365 0.403 0.000 0.000 0.000 3/13650 720.0 1.598 0.360 0.397 0.000 0.000 0.000 3/13650 730.0 1.577 0.355 0.392 0.000 0.000 0.000 3/13650 740.0 1.556 0.351 0.386 0.000 0.000 0.000 3/13650 750.0 1.535 0.346 0.381 0.000 0.000 0.000 3/13650 760.0 1.515 0.341 0.376 0.000 0.000 0.000 3/13650 770.0 1.496 0.337 0.371 0.000 0.000 0.000 3/13650 780.0 1.477 0.333 0.367 0.000 0.000 0.000 3/13650 790.0 1.459 0.329 0.362 0.000 0.000 0.000 3/13650 800.0 1.441 0.324 0.357 0.000 0.000 0.000 3/13650 810.0 1.423 0.320 0.353 0.000 0.000 0.000 3/13650 820.0 1.406 0.317 0.349 0.000 0.000 0.000 3/13650 830.0 1.389 0.313 0.344 0.000 0.000 0.000 3/13650 840.0 1.373 0.309 0.340 0.000 0.000 0.000 3/13650 850.0 1.357 0.305 0.336 0.000 0.000 0.000 3/13650 860.0 1.342 0.302 0.332 0.000 0.000 0.000 3/13650 870.0 1.326 0.298 0.329 0.000 0.000 0.000 3/13650 880.0 1.312 0.295 0.325 0.000 0.000 0.000 3/13650 890.0 1.297 0.292 0.321 0.000 0.000 0.000 3/13650 900.0 1.283 0.289 0.318 0.000 0.000 0.000 3/13650 910.0 1.269 0.285 0.314 0.000 0.000 0.000 3/13650 920.0 1.255 0.282 0.311 0.000 0.000 0.000 3/13650 930.0 1.242 0.279 0.307 0.000 0.000 0.000 3/13650 940.0 1.229 0.276 0.304 0.000 0.000 0.000 3/13650 950.0 1.216 0.273 0.301 0.000 0.000 0.000 3/13650 960.0 1.204 0.271 0.298 0.000 0.000 0.000 3/13650 970.0 1.191 0.268 0.295 0.000 0.000 0.000 3/13650 980.0 1.179 0.265 0.292 0.000 0.000 0.000 3/13650 990.0 1.168 0.262 0.289 0.000 0.000 0.000 3/13650 1000.0 1.156 0.260 0.286 0.000 0.000 0.000 3/13650 Thermal conductivity related properties were written into "kappa-m11910.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:57:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|