----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:30:19]------------------------- 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: [2 2 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.770951819941093 0.000000000000000 0.000000000000000 b -2.885475909970546 4.997790880085025 0.000000000000000 c 0.000000000000000 0.000000000000000 7.091464820000000 Atomic positions (fractional): *1 O 0.82863787674711 0.17136212325289 0.67492994471172 15.999 2 O 0.82863787674711 0.65727575349421 0.67492994471172 15.999 3 O 0.34272424650578 0.17136212325289 0.67492994471172 15.999 4 O 0.65727575349421 0.82863787674711 0.32507005528828 15.999 5 O 0.17136212325289 0.34272424650578 0.32507005528828 15.999 6 O 0.17136212325289 0.82863787674711 0.32507005528828 15.999 *7 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 8 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 9 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 *10 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 *11 Ba 0.33333333333333 0.66666666666667 0.66311892333159 137.327 *12 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 13 Ba 0.66666666666667 0.33333333333333 0.33688107666841 137.327 *14 Ta 0.33333333333333 0.66666666666667 0.17636850563649 180.948 15 Ta 0.66666666666667 0.33333333333333 0.82363149436351 180.948 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.770951819941093 0.000000000000000 0.000000000000000 b -2.885475909970546 4.997790880085025 0.000000000000000 c 0.000000000000000 0.000000000000000 7.091464820000000 Atomic positions (fractional): *1 O 0.82863787674711 0.17136212325289 0.67492994471172 15.999 > 1 2 O 0.82863787674711 0.65727575349421 0.67492994471172 15.999 > 2 3 O 0.34272424650578 0.17136212325289 0.67492994471172 15.999 > 3 4 O 0.65727575349421 0.82863787674711 0.32507005528828 15.999 > 4 5 O 0.17136212325289 0.34272424650578 0.32507005528828 15.999 > 5 6 O 0.17136212325289 0.82863787674711 0.32507005528828 15.999 > 6 *7 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 7 8 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 8 9 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 9 *10 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 10 *11 Ba 0.33333333333333 0.66666666666667 0.66311892333159 137.327 > 11 *12 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 12 13 Ba 0.66666666666667 0.33333333333333 0.33688107666841 137.327 > 13 *14 Ta 0.33333333333333 0.66666666666667 0.17636850563649 180.948 > 14 15 Ta 0.66666666666667 0.33333333333333 0.82363149436351 180.948 > 15 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.541903639882186 0.000000000000000 0.000000000000000 b -5.770951819941092 9.995581760170049 0.000000000000000 c 0.000000000000000 0.000000000000000 14.182929639999999 Atomic positions (fractional): *1 O 0.41431893837355 0.08568106162645 0.33746497235586 15.999 > 1 2 O 0.91431893837355 0.08568106162645 0.33746497235586 15.999 > 1 3 O 0.41431893837355 0.58568106162645 0.33746497235586 15.999 > 1 4 O 0.91431893837355 0.58568106162645 0.33746497235586 15.999 > 1 5 O 0.41431893837355 0.08568106162645 0.83746497235586 15.999 > 1 6 O 0.91431893837355 0.08568106162645 0.83746497235586 15.999 > 1 7 O 0.41431893837355 0.58568106162645 0.83746497235586 15.999 > 1 8 O 0.91431893837355 0.58568106162645 0.83746497235586 15.999 > 1 9 O 0.41431893837355 0.32863787674711 0.33746497235586 15.999 > 2 10 O 0.91431893837355 0.32863787674711 0.33746497235586 15.999 > 2 11 O 0.41431893837355 0.82863787674711 0.33746497235586 15.999 > 2 12 O 0.91431893837355 0.82863787674711 0.33746497235586 15.999 > 2 13 O 0.41431893837355 0.32863787674711 0.83746497235586 15.999 > 2 14 O 0.91431893837355 0.32863787674711 0.83746497235586 15.999 > 2 15 O 0.41431893837355 0.82863787674711 0.83746497235586 15.999 > 2 16 O 0.91431893837355 0.82863787674711 0.83746497235586 15.999 > 2 17 O 0.17136212325289 0.08568106162645 0.33746497235586 15.999 > 3 18 O 0.67136212325289 0.08568106162645 0.33746497235586 15.999 > 3 19 O 0.17136212325289 0.58568106162645 0.33746497235586 15.999 > 3 20 O 0.67136212325289 0.58568106162645 0.33746497235586 15.999 > 3 21 O 0.17136212325289 0.08568106162645 0.83746497235586 15.999 > 3 22 O 0.67136212325289 0.08568106162645 0.83746497235586 15.999 > 3 23 O 0.17136212325289 0.58568106162645 0.83746497235586 15.999 > 3 24 O 0.67136212325289 0.58568106162645 0.83746497235586 15.999 > 3 25 O 0.32863787674711 0.41431893837355 0.16253502764414 15.999 > 4 26 O 0.82863787674711 0.41431893837355 0.16253502764414 15.999 > 4 27 O 0.32863787674711 0.91431893837355 0.16253502764414 15.999 > 4 28 O 0.82863787674711 0.91431893837355 0.16253502764414 15.999 > 4 29 O 0.32863787674711 0.41431893837355 0.66253502764414 15.999 > 4 30 O 0.82863787674711 0.41431893837355 0.66253502764414 15.999 > 4 31 O 0.32863787674711 0.91431893837355 0.66253502764414 15.999 > 4 32 O 0.82863787674711 0.91431893837355 0.66253502764414 15.999 > 4 33 O 0.08568106162645 0.17136212325289 0.16253502764414 15.999 > 5 34 O 0.58568106162645 0.17136212325289 0.16253502764414 15.999 > 5 35 O 0.08568106162645 0.67136212325289 0.16253502764414 15.999 > 5 36 O 0.58568106162645 0.67136212325289 0.16253502764414 15.999 > 5 37 O 0.08568106162645 0.17136212325289 0.66253502764414 15.999 > 5 38 O 0.58568106162645 0.17136212325289 0.66253502764414 15.999 > 5 39 O 0.08568106162645 0.67136212325289 0.66253502764414 15.999 > 5 40 O 0.58568106162645 0.67136212325289 0.66253502764414 15.999 > 5 41 O 0.08568106162645 0.41431893837355 0.16253502764414 15.999 > 6 42 O 0.58568106162645 0.41431893837355 0.16253502764414 15.999 > 6 43 O 0.08568106162645 0.91431893837355 0.16253502764414 15.999 > 6 44 O 0.58568106162645 0.91431893837355 0.16253502764414 15.999 > 6 45 O 0.08568106162645 0.41431893837355 0.66253502764414 15.999 > 6 46 O 0.58568106162645 0.41431893837355 0.66253502764414 15.999 > 6 47 O 0.08568106162645 0.91431893837355 0.66253502764414 15.999 > 6 48 O 0.58568106162645 0.91431893837355 0.66253502764414 15.999 > 6 *49 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 7 50 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 7 51 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 7 52 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 7 53 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 7 54 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 7 55 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 7 56 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 7 57 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 8 58 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 8 59 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 8 60 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 8 61 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 8 62 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 8 63 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 8 64 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 8 65 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 9 66 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 9 67 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 9 68 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 9 69 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 9 70 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 9 71 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 9 72 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 9 *73 Mg 0.00000000000000 0.00000000000000 0.25000000000000 24.305 > 10 74 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 10 75 Mg 0.00000000000000 0.50000000000000 0.25000000000000 24.305 > 10 76 Mg 0.50000000000000 0.50000000000000 0.25000000000000 24.305 > 10 77 Mg 0.00000000000000 0.00000000000000 0.75000000000000 24.305 > 10 78 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 10 79 Mg 0.00000000000000 0.50000000000000 0.75000000000000 24.305 > 10 80 Mg 0.50000000000000 0.50000000000000 0.75000000000000 24.305 > 10 *81 Ba 0.16666666666667 0.33333333333333 0.33155946166580 137.327 > 11 82 Ba 0.66666666666667 0.33333333333333 0.33155946166580 137.327 > 11 83 Ba 0.16666666666667 0.83333333333333 0.33155946166580 137.327 > 11 84 Ba 0.66666666666667 0.83333333333333 0.33155946166580 137.327 > 11 85 Ba 0.16666666666667 0.33333333333333 0.83155946166580 137.327 > 11 86 Ba 0.66666666666667 0.33333333333333 0.83155946166580 137.327 > 11 87 Ba 0.16666666666667 0.83333333333333 0.83155946166580 137.327 > 11 88 Ba 0.66666666666667 0.83333333333333 0.83155946166580 137.327 > 11 *89 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 12 90 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 12 91 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 12 92 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 12 93 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 12 94 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 12 95 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 12 96 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 12 97 Ba 0.33333333333333 0.16666666666667 0.16844053833420 137.327 > 13 98 Ba 0.83333333333333 0.16666666666667 0.16844053833420 137.327 > 13 99 Ba 0.33333333333333 0.66666666666667 0.16844053833420 137.327 > 13 100 Ba 0.83333333333333 0.66666666666667 0.16844053833420 137.327 > 13 101 Ba 0.33333333333333 0.16666666666667 0.66844053833420 137.327 > 13 102 Ba 0.83333333333333 0.16666666666667 0.66844053833420 137.327 > 13 103 Ba 0.33333333333333 0.66666666666667 0.66844053833420 137.327 > 13 104 Ba 0.83333333333333 0.66666666666667 0.66844053833420 137.327 > 13 *105 Ta 0.16666666666667 0.33333333333333 0.08818425281825 180.948 > 14 106 Ta 0.66666666666667 0.33333333333333 0.08818425281825 180.948 > 14 107 Ta 0.16666666666667 0.83333333333333 0.08818425281825 180.948 > 14 108 Ta 0.66666666666667 0.83333333333333 0.08818425281825 180.948 > 14 109 Ta 0.16666666666667 0.33333333333333 0.58818425281825 180.948 > 14 110 Ta 0.66666666666667 0.33333333333333 0.58818425281825 180.948 > 14 111 Ta 0.16666666666667 0.83333333333333 0.58818425281825 180.948 > 14 112 Ta 0.66666666666667 0.83333333333333 0.58818425281825 180.948 > 14 113 Ta 0.33333333333333 0.16666666666667 0.41181574718175 180.948 > 15 114 Ta 0.83333333333333 0.16666666666667 0.41181574718175 180.948 > 15 115 Ta 0.33333333333333 0.66666666666667 0.41181574718175 180.948 > 15 116 Ta 0.83333333333333 0.66666666666667 0.41181574718175 180.948 > 15 117 Ta 0.33333333333333 0.16666666666667 0.91181574718175 180.948 > 15 118 Ta 0.83333333333333 0.16666666666667 0.91181574718175 180.948 > 15 119 Ta 0.33333333333333 0.66666666666667 0.91181574718175 180.948 > 15 120 Ta 0.83333333333333 0.66666666666667 0.91181574718175 180.948 > 15 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7261144 0.0000000 0.0000000 0.0000000 4.7261144 0.0000000 0.0000000 0.0000000 4.5900595 -------------------------- Born effective charges -------------------------- 1 O -2.8140416 0.4633651 0.5478927 0.4633651 -2.2789937 -0.3163260 0.6660156 -0.3845243 -2.4937874 2 O -2.0114697 -0.0000000 0.0000000 0.0000000 -3.0815656 0.6326520 0.0000000 0.7690485 -2.4937874 3 O -2.8140416 -0.4633651 -0.5478927 -0.4633651 -2.2789937 -0.3163260 -0.6660156 -0.3845243 -2.4937874 4 O -2.8140416 -0.4633651 -0.5478927 -0.4633651 -2.2789937 -0.3163260 -0.6660156 -0.3845243 -2.4937874 5 O -2.0114697 -0.0000000 0.0000000 0.0000000 -3.0815656 0.6326520 0.0000000 0.7690485 -2.4937874 6 O -2.8140416 0.4633651 0.5478927 0.4633651 -2.2789937 -0.3163260 0.6660156 -0.3845243 -2.4937874 7 O -1.8747578 -0.0000000 0.0000000 0.0000000 -4.0989209 1.6673359 0.0000000 1.2813505 -2.7520407 8 O -3.5428801 -0.9630909 -1.4439553 -0.9630909 -2.4307986 -0.8336680 -1.1096821 -0.6406753 -2.7520407 9 O -3.5428801 0.9630909 1.4439553 0.9630909 -2.4307986 -0.8336680 1.1096821 -0.6406753 -2.7520407 10 Mg 2.7229184 0.0000000 0.0000000 0.0000000 2.7229184 0.0000000 0.0000000 0.0000000 2.8859684 11 Ba 2.6560882 -0.0000000 0.0000000 0.0000000 2.6560882 0.0000000 0.0000000 0.0000000 3.0992015 12 Ba 3.0503385 0.0000000 0.0000000 0.0000000 3.0503385 0.0000000 0.0000000 0.0000000 2.1332478 13 Ba 2.6560882 -0.0000000 0.0000000 0.0000000 2.6560882 0.0000000 0.0000000 0.0000000 3.0992015 14 Ta 6.5770953 0.0000000 0.0000000 0.0000000 6.5770953 0.0000000 0.0000000 0.0000000 6.0006134 15 Ta 6.5770953 0.0000000 0.0000000 0.0000000 6.5770953 0.0000000 0.0000000 0.0000000 6.0006134 ---------------------------------------------------------------------------- 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: 8550/8550 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 808 Number of blocks in projector: 558 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 361 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 153 Use standard eigh solver. Tree of FC basis block matrices: - (808, 790), data: False |-- (153, 147), data: True |-- (294, 290), data: True |-- (361, 353), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.011 Solver_block: 100 / 160 - Time: 0.764 Solver_block: 160 / 160 - Time: 0.494 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.281 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 8550/8550 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 808 Number of blocks in projector: 558 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 361 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 153 Use standard eigh solver. Tree of FC basis block matrices: - (808, 790), data: False |-- (153, 147), data: True |-- (294, 290), data: True |-- (361, 353), 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 21:30:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:30:28]------------------------- 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): [2 2 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.770951819941093 0.000000000000000 0.000000000000000 b -2.885475909970546 4.997790880085025 0.000000000000000 c 0.000000000000000 0.000000000000000 7.091464820000000 Atomic positions (fractional): 1 O 0.82863787674711 0.17136212325289 0.67492994471172 15.999 2 O 0.82863787674711 0.65727575349421 0.67492994471172 15.999 3 O 0.34272424650578 0.17136212325289 0.67492994471172 15.999 4 O 0.65727575349421 0.82863787674711 0.32507005528828 15.999 5 O 0.17136212325289 0.34272424650578 0.32507005528828 15.999 6 O 0.17136212325289 0.82863787674711 0.32507005528828 15.999 7 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 8 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 9 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 10 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 11 Ba 0.33333333333333 0.66666666666667 0.66311892333159 137.327 12 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 13 Ba 0.66666666666667 0.33333333333333 0.33688107666841 137.327 14 Ta 0.33333333333333 0.66666666666667 0.17636850563649 180.948 15 Ta 0.66666666666667 0.33333333333333 0.82363149436351 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.541903639882186 0.000000000000000 0.000000000000000 b -5.770951819941092 9.995581760170049 0.000000000000000 c 0.000000000000000 0.000000000000000 14.182929639999999 Atomic positions (fractional): 1 O 0.41431893837355 0.08568106162645 0.33746497235586 15.999 > 1 2 O 0.91431893837355 0.08568106162645 0.33746497235586 15.999 > 1 3 O 0.41431893837355 0.58568106162645 0.33746497235586 15.999 > 1 4 O 0.91431893837355 0.58568106162645 0.33746497235586 15.999 > 1 5 O 0.41431893837355 0.08568106162645 0.83746497235586 15.999 > 1 6 O 0.91431893837355 0.08568106162645 0.83746497235586 15.999 > 1 7 O 0.41431893837355 0.58568106162645 0.83746497235586 15.999 > 1 8 O 0.91431893837355 0.58568106162645 0.83746497235586 15.999 > 1 9 O 0.41431893837355 0.32863787674711 0.33746497235586 15.999 > 9 10 O 0.91431893837355 0.32863787674711 0.33746497235586 15.999 > 9 11 O 0.41431893837355 0.82863787674711 0.33746497235586 15.999 > 9 12 O 0.91431893837355 0.82863787674711 0.33746497235586 15.999 > 9 13 O 0.41431893837355 0.32863787674711 0.83746497235586 15.999 > 9 14 O 0.91431893837355 0.32863787674711 0.83746497235586 15.999 > 9 15 O 0.41431893837355 0.82863787674711 0.83746497235586 15.999 > 9 16 O 0.91431893837355 0.82863787674711 0.83746497235586 15.999 > 9 17 O 0.17136212325289 0.08568106162645 0.33746497235586 15.999 > 17 18 O 0.67136212325289 0.08568106162645 0.33746497235586 15.999 > 17 19 O 0.17136212325289 0.58568106162645 0.33746497235586 15.999 > 17 20 O 0.67136212325289 0.58568106162645 0.33746497235586 15.999 > 17 21 O 0.17136212325289 0.08568106162645 0.83746497235586 15.999 > 17 22 O 0.67136212325289 0.08568106162645 0.83746497235586 15.999 > 17 23 O 0.17136212325289 0.58568106162645 0.83746497235586 15.999 > 17 24 O 0.67136212325289 0.58568106162645 0.83746497235586 15.999 > 17 25 O 0.32863787674711 0.41431893837355 0.16253502764414 15.999 > 25 26 O 0.82863787674711 0.41431893837355 0.16253502764414 15.999 > 25 27 O 0.32863787674711 0.91431893837355 0.16253502764414 15.999 > 25 28 O 0.82863787674711 0.91431893837355 0.16253502764414 15.999 > 25 29 O 0.32863787674711 0.41431893837355 0.66253502764414 15.999 > 25 30 O 0.82863787674711 0.41431893837355 0.66253502764414 15.999 > 25 31 O 0.32863787674711 0.91431893837355 0.66253502764414 15.999 > 25 32 O 0.82863787674711 0.91431893837355 0.66253502764414 15.999 > 25 33 O 0.08568106162645 0.17136212325289 0.16253502764414 15.999 > 33 34 O 0.58568106162645 0.17136212325289 0.16253502764414 15.999 > 33 35 O 0.08568106162645 0.67136212325289 0.16253502764414 15.999 > 33 36 O 0.58568106162645 0.67136212325289 0.16253502764414 15.999 > 33 37 O 0.08568106162645 0.17136212325289 0.66253502764414 15.999 > 33 38 O 0.58568106162645 0.17136212325289 0.66253502764414 15.999 > 33 39 O 0.08568106162645 0.67136212325289 0.66253502764414 15.999 > 33 40 O 0.58568106162645 0.67136212325289 0.66253502764414 15.999 > 33 41 O 0.08568106162645 0.41431893837355 0.16253502764414 15.999 > 41 42 O 0.58568106162645 0.41431893837355 0.16253502764414 15.999 > 41 43 O 0.08568106162645 0.91431893837355 0.16253502764414 15.999 > 41 44 O 0.58568106162645 0.91431893837355 0.16253502764414 15.999 > 41 45 O 0.08568106162645 0.41431893837355 0.66253502764414 15.999 > 41 46 O 0.58568106162645 0.41431893837355 0.66253502764414 15.999 > 41 47 O 0.08568106162645 0.91431893837355 0.66253502764414 15.999 > 41 48 O 0.58568106162645 0.91431893837355 0.66253502764414 15.999 > 41 49 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 49 50 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 49 51 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 49 52 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 49 53 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 49 54 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 49 55 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 49 56 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 49 57 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 57 58 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 57 59 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 57 60 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 57 61 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 57 62 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 57 63 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 57 64 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 57 65 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 65 66 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 65 67 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 65 68 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 65 69 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 65 70 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 65 71 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 65 72 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 65 73 Mg 0.00000000000000 0.00000000000000 0.25000000000000 24.305 > 73 74 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 73 75 Mg 0.00000000000000 0.50000000000000 0.25000000000000 24.305 > 73 76 Mg 0.50000000000000 0.50000000000000 0.25000000000000 24.305 > 73 77 Mg 0.00000000000000 0.00000000000000 0.75000000000000 24.305 > 73 78 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 73 79 Mg 0.00000000000000 0.50000000000000 0.75000000000000 24.305 > 73 80 Mg 0.50000000000000 0.50000000000000 0.75000000000000 24.305 > 73 81 Ba 0.16666666666667 0.33333333333333 0.33155946166580 137.327 > 81 82 Ba 0.66666666666667 0.33333333333333 0.33155946166580 137.327 > 81 83 Ba 0.16666666666667 0.83333333333333 0.33155946166580 137.327 > 81 84 Ba 0.66666666666667 0.83333333333333 0.33155946166580 137.327 > 81 85 Ba 0.16666666666667 0.33333333333333 0.83155946166580 137.327 > 81 86 Ba 0.66666666666667 0.33333333333333 0.83155946166580 137.327 > 81 87 Ba 0.16666666666667 0.83333333333333 0.83155946166580 137.327 > 81 88 Ba 0.66666666666667 0.83333333333333 0.83155946166580 137.327 > 81 89 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 89 90 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 89 91 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 89 92 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 89 93 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 89 94 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 89 95 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 89 96 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 89 97 Ba 0.33333333333333 0.16666666666667 0.16844053833420 137.327 > 97 98 Ba 0.83333333333333 0.16666666666667 0.16844053833420 137.327 > 97 99 Ba 0.33333333333333 0.66666666666667 0.16844053833420 137.327 > 97 100 Ba 0.83333333333333 0.66666666666667 0.16844053833420 137.327 > 97 101 Ba 0.33333333333333 0.16666666666667 0.66844053833420 137.327 > 97 102 Ba 0.83333333333333 0.16666666666667 0.66844053833420 137.327 > 97 103 Ba 0.33333333333333 0.66666666666667 0.66844053833420 137.327 > 97 104 Ba 0.83333333333333 0.66666666666667 0.66844053833420 137.327 > 97 105 Ta 0.16666666666667 0.33333333333333 0.08818425281825 180.948 > 105 106 Ta 0.66666666666667 0.33333333333333 0.08818425281825 180.948 > 105 107 Ta 0.16666666666667 0.83333333333333 0.08818425281825 180.948 > 105 108 Ta 0.66666666666667 0.83333333333333 0.08818425281825 180.948 > 105 109 Ta 0.16666666666667 0.33333333333333 0.58818425281825 180.948 > 105 110 Ta 0.66666666666667 0.33333333333333 0.58818425281825 180.948 > 105 111 Ta 0.16666666666667 0.83333333333333 0.58818425281825 180.948 > 105 112 Ta 0.66666666666667 0.83333333333333 0.58818425281825 180.948 > 105 113 Ta 0.33333333333333 0.16666666666667 0.41181574718175 180.948 > 113 114 Ta 0.83333333333333 0.16666666666667 0.41181574718175 180.948 > 113 115 Ta 0.33333333333333 0.66666666666667 0.41181574718175 180.948 > 113 116 Ta 0.83333333333333 0.66666666666667 0.41181574718175 180.948 > 113 117 Ta 0.33333333333333 0.16666666666667 0.91181574718175 180.948 > 113 118 Ta 0.83333333333333 0.16666666666667 0.91181574718175 180.948 > 113 119 Ta 0.33333333333333 0.66666666666667 0.91181574718175 180.948 > 113 120 Ta 0.83333333333333 0.66666666666667 0.91181574718175 180.948 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7261144 0.0000000 0.0000000 0.0000000 4.7261144 0.0000000 0.0000000 0.0000000 4.5900595 -------------------------- Born effective charges -------------------------- 1 O -2.8140416 0.4633651 0.5478927 0.4633651 -2.2789937 -0.3163260 0.6660156 -0.3845243 -2.4937874 2 O -2.0114697 -0.0000000 0.0000000 0.0000000 -3.0815656 0.6326520 0.0000000 0.7690485 -2.4937874 3 O -2.8140416 -0.4633651 -0.5478927 -0.4633651 -2.2789937 -0.3163260 -0.6660156 -0.3845243 -2.4937874 4 O -2.8140416 -0.4633651 -0.5478927 -0.4633651 -2.2789937 -0.3163260 -0.6660156 -0.3845243 -2.4937874 5 O -2.0114697 -0.0000000 0.0000000 0.0000000 -3.0815656 0.6326520 0.0000000 0.7690485 -2.4937874 6 O -2.8140416 0.4633651 0.5478927 0.4633651 -2.2789937 -0.3163260 0.6660156 -0.3845243 -2.4937874 7 O -1.8747578 -0.0000000 0.0000000 0.0000000 -4.0989209 1.6673359 0.0000000 1.2813505 -2.7520407 8 O -3.5428801 -0.9630909 -1.4439553 -0.9630909 -2.4307986 -0.8336680 -1.1096821 -0.6406753 -2.7520407 9 O -3.5428801 0.9630909 1.4439553 0.9630909 -2.4307986 -0.8336680 1.1096821 -0.6406753 -2.7520407 10 Mg 2.7229184 0.0000000 0.0000000 0.0000000 2.7229184 0.0000000 0.0000000 0.0000000 2.8859684 11 Ba 2.6560882 -0.0000000 0.0000000 0.0000000 2.6560882 0.0000000 0.0000000 0.0000000 3.0992015 12 Ba 3.0503385 0.0000000 0.0000000 0.0000000 3.0503385 0.0000000 0.0000000 0.0000000 2.1332478 13 Ba 2.6560882 -0.0000000 0.0000000 0.0000000 2.6560882 0.0000000 0.0000000 0.0000000 3.0992015 14 Ta 6.5770953 0.0000000 0.0000000 0.0000000 6.5770953 0.0000000 0.0000000 0.0000000 6.0006134 15 Ta 6.5770953 0.0000000 0.0000000 0.0000000 6.5770953 0.0000000 0.0000000 0.0000000 6.0006134 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000018 (yyy) -0.00000018 (yyy) -0.00000018 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000006 (yz) -0.00000006 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:30:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:30:42]------------------------- 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): [2 2 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.770951819941093 0.000000000000000 0.000000000000000 b -2.885475909970546 4.997790880085025 0.000000000000000 c 0.000000000000000 0.000000000000000 7.091464820000000 Atomic positions (fractional): 1 O 0.82863787674711 0.17136212325289 0.67492994471172 15.999 2 O 0.82863787674711 0.65727575349421 0.67492994471172 15.999 3 O 0.34272424650578 0.17136212325289 0.67492994471172 15.999 4 O 0.65727575349421 0.82863787674711 0.32507005528828 15.999 5 O 0.17136212325289 0.34272424650578 0.32507005528828 15.999 6 O 0.17136212325289 0.82863787674711 0.32507005528828 15.999 7 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 8 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 9 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 10 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 11 Ba 0.33333333333333 0.66666666666667 0.66311892333159 137.327 12 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 13 Ba 0.66666666666667 0.33333333333333 0.33688107666841 137.327 14 Ta 0.33333333333333 0.66666666666667 0.17636850563649 180.948 15 Ta 0.66666666666667 0.33333333333333 0.82363149436351 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.541903639882186 0.000000000000000 0.000000000000000 b -5.770951819941092 9.995581760170049 0.000000000000000 c 0.000000000000000 0.000000000000000 14.182929639999999 Atomic positions (fractional): 1 O 0.41431893837355 0.08568106162645 0.33746497235586 15.999 > 1 2 O 0.91431893837355 0.08568106162645 0.33746497235586 15.999 > 1 3 O 0.41431893837355 0.58568106162645 0.33746497235586 15.999 > 1 4 O 0.91431893837355 0.58568106162645 0.33746497235586 15.999 > 1 5 O 0.41431893837355 0.08568106162645 0.83746497235586 15.999 > 1 6 O 0.91431893837355 0.08568106162645 0.83746497235586 15.999 > 1 7 O 0.41431893837355 0.58568106162645 0.83746497235586 15.999 > 1 8 O 0.91431893837355 0.58568106162645 0.83746497235586 15.999 > 1 9 O 0.41431893837355 0.32863787674711 0.33746497235586 15.999 > 9 10 O 0.91431893837355 0.32863787674711 0.33746497235586 15.999 > 9 11 O 0.41431893837355 0.82863787674711 0.33746497235586 15.999 > 9 12 O 0.91431893837355 0.82863787674711 0.33746497235586 15.999 > 9 13 O 0.41431893837355 0.32863787674711 0.83746497235586 15.999 > 9 14 O 0.91431893837355 0.32863787674711 0.83746497235586 15.999 > 9 15 O 0.41431893837355 0.82863787674711 0.83746497235586 15.999 > 9 16 O 0.91431893837355 0.82863787674711 0.83746497235586 15.999 > 9 17 O 0.17136212325289 0.08568106162645 0.33746497235586 15.999 > 17 18 O 0.67136212325289 0.08568106162645 0.33746497235586 15.999 > 17 19 O 0.17136212325289 0.58568106162645 0.33746497235586 15.999 > 17 20 O 0.67136212325289 0.58568106162645 0.33746497235586 15.999 > 17 21 O 0.17136212325289 0.08568106162645 0.83746497235586 15.999 > 17 22 O 0.67136212325289 0.08568106162645 0.83746497235586 15.999 > 17 23 O 0.17136212325289 0.58568106162645 0.83746497235586 15.999 > 17 24 O 0.67136212325289 0.58568106162645 0.83746497235586 15.999 > 17 25 O 0.32863787674711 0.41431893837355 0.16253502764414 15.999 > 25 26 O 0.82863787674711 0.41431893837355 0.16253502764414 15.999 > 25 27 O 0.32863787674711 0.91431893837355 0.16253502764414 15.999 > 25 28 O 0.82863787674711 0.91431893837355 0.16253502764414 15.999 > 25 29 O 0.32863787674711 0.41431893837355 0.66253502764414 15.999 > 25 30 O 0.82863787674711 0.41431893837355 0.66253502764414 15.999 > 25 31 O 0.32863787674711 0.91431893837355 0.66253502764414 15.999 > 25 32 O 0.82863787674711 0.91431893837355 0.66253502764414 15.999 > 25 33 O 0.08568106162645 0.17136212325289 0.16253502764414 15.999 > 33 34 O 0.58568106162645 0.17136212325289 0.16253502764414 15.999 > 33 35 O 0.08568106162645 0.67136212325289 0.16253502764414 15.999 > 33 36 O 0.58568106162645 0.67136212325289 0.16253502764414 15.999 > 33 37 O 0.08568106162645 0.17136212325289 0.66253502764414 15.999 > 33 38 O 0.58568106162645 0.17136212325289 0.66253502764414 15.999 > 33 39 O 0.08568106162645 0.67136212325289 0.66253502764414 15.999 > 33 40 O 0.58568106162645 0.67136212325289 0.66253502764414 15.999 > 33 41 O 0.08568106162645 0.41431893837355 0.16253502764414 15.999 > 41 42 O 0.58568106162645 0.41431893837355 0.16253502764414 15.999 > 41 43 O 0.08568106162645 0.91431893837355 0.16253502764414 15.999 > 41 44 O 0.58568106162645 0.91431893837355 0.16253502764414 15.999 > 41 45 O 0.08568106162645 0.41431893837355 0.66253502764414 15.999 > 41 46 O 0.58568106162645 0.41431893837355 0.66253502764414 15.999 > 41 47 O 0.08568106162645 0.91431893837355 0.66253502764414 15.999 > 41 48 O 0.58568106162645 0.91431893837355 0.66253502764414 15.999 > 41 49 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 49 50 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 49 51 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 49 52 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 49 53 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 49 54 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 49 55 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 49 56 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 49 57 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 57 58 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 57 59 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 57 60 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 57 61 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 57 62 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 57 63 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 57 64 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 57 65 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 65 66 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 65 67 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 65 68 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 65 69 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 65 70 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 65 71 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 65 72 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 65 73 Mg 0.00000000000000 0.00000000000000 0.25000000000000 24.305 > 73 74 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 73 75 Mg 0.00000000000000 0.50000000000000 0.25000000000000 24.305 > 73 76 Mg 0.50000000000000 0.50000000000000 0.25000000000000 24.305 > 73 77 Mg 0.00000000000000 0.00000000000000 0.75000000000000 24.305 > 73 78 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 73 79 Mg 0.00000000000000 0.50000000000000 0.75000000000000 24.305 > 73 80 Mg 0.50000000000000 0.50000000000000 0.75000000000000 24.305 > 73 81 Ba 0.16666666666667 0.33333333333333 0.33155946166580 137.327 > 81 82 Ba 0.66666666666667 0.33333333333333 0.33155946166580 137.327 > 81 83 Ba 0.16666666666667 0.83333333333333 0.33155946166580 137.327 > 81 84 Ba 0.66666666666667 0.83333333333333 0.33155946166580 137.327 > 81 85 Ba 0.16666666666667 0.33333333333333 0.83155946166580 137.327 > 81 86 Ba 0.66666666666667 0.33333333333333 0.83155946166580 137.327 > 81 87 Ba 0.16666666666667 0.83333333333333 0.83155946166580 137.327 > 81 88 Ba 0.66666666666667 0.83333333333333 0.83155946166580 137.327 > 81 89 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 89 90 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 89 91 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 89 92 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 89 93 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 89 94 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 89 95 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 89 96 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 89 97 Ba 0.33333333333333 0.16666666666667 0.16844053833420 137.327 > 97 98 Ba 0.83333333333333 0.16666666666667 0.16844053833420 137.327 > 97 99 Ba 0.33333333333333 0.66666666666667 0.16844053833420 137.327 > 97 100 Ba 0.83333333333333 0.66666666666667 0.16844053833420 137.327 > 97 101 Ba 0.33333333333333 0.16666666666667 0.66844053833420 137.327 > 97 102 Ba 0.83333333333333 0.16666666666667 0.66844053833420 137.327 > 97 103 Ba 0.33333333333333 0.66666666666667 0.66844053833420 137.327 > 97 104 Ba 0.83333333333333 0.66666666666667 0.66844053833420 137.327 > 97 105 Ta 0.16666666666667 0.33333333333333 0.08818425281825 180.948 > 105 106 Ta 0.66666666666667 0.33333333333333 0.08818425281825 180.948 > 105 107 Ta 0.16666666666667 0.83333333333333 0.08818425281825 180.948 > 105 108 Ta 0.66666666666667 0.83333333333333 0.08818425281825 180.948 > 105 109 Ta 0.16666666666667 0.33333333333333 0.58818425281825 180.948 > 105 110 Ta 0.66666666666667 0.33333333333333 0.58818425281825 180.948 > 105 111 Ta 0.16666666666667 0.83333333333333 0.58818425281825 180.948 > 105 112 Ta 0.66666666666667 0.83333333333333 0.58818425281825 180.948 > 105 113 Ta 0.33333333333333 0.16666666666667 0.41181574718175 180.948 > 113 114 Ta 0.83333333333333 0.16666666666667 0.41181574718175 180.948 > 113 115 Ta 0.33333333333333 0.66666666666667 0.41181574718175 180.948 > 113 116 Ta 0.83333333333333 0.66666666666667 0.41181574718175 180.948 > 113 117 Ta 0.33333333333333 0.16666666666667 0.91181574718175 180.948 > 113 118 Ta 0.83333333333333 0.16666666666667 0.91181574718175 180.948 > 113 119 Ta 0.33333333333333 0.66666666666667 0.91181574718175 180.948 > 113 120 Ta 0.83333333333333 0.66666666666667 0.91181574718175 180.948 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.7261144 0.0000000 0.0000000 0.0000000 4.7261144 0.0000000 0.0000000 0.0000000 4.5900595 -------------------------- Born effective charges -------------------------- 1 O -2.8140416 0.4633651 0.5478927 0.4633651 -2.2789937 -0.3163260 0.6660156 -0.3845243 -2.4937874 2 O -2.0114697 -0.0000000 0.0000000 0.0000000 -3.0815656 0.6326520 0.0000000 0.7690485 -2.4937874 3 O -2.8140416 -0.4633651 -0.5478927 -0.4633651 -2.2789937 -0.3163260 -0.6660156 -0.3845243 -2.4937874 4 O -2.8140416 -0.4633651 -0.5478927 -0.4633651 -2.2789937 -0.3163260 -0.6660156 -0.3845243 -2.4937874 5 O -2.0114697 -0.0000000 0.0000000 0.0000000 -3.0815656 0.6326520 0.0000000 0.7690485 -2.4937874 6 O -2.8140416 0.4633651 0.5478927 0.4633651 -2.2789937 -0.3163260 0.6660156 -0.3845243 -2.4937874 7 O -1.8747578 -0.0000000 0.0000000 0.0000000 -4.0989209 1.6673359 0.0000000 1.2813505 -2.7520407 8 O -3.5428801 -0.9630909 -1.4439553 -0.9630909 -2.4307986 -0.8336680 -1.1096821 -0.6406753 -2.7520407 9 O -3.5428801 0.9630909 1.4439553 0.9630909 -2.4307986 -0.8336680 1.1096821 -0.6406753 -2.7520407 10 Mg 2.7229184 0.0000000 0.0000000 0.0000000 2.7229184 0.0000000 0.0000000 0.0000000 2.8859684 11 Ba 2.6560882 -0.0000000 0.0000000 0.0000000 2.6560882 0.0000000 0.0000000 0.0000000 3.0992015 12 Ba 3.0503385 0.0000000 0.0000000 0.0000000 3.0503385 0.0000000 0.0000000 0.0000000 2.1332478 13 Ba 2.6560882 -0.0000000 0.0000000 0.0000000 2.6560882 0.0000000 0.0000000 0.0000000 3.0992015 14 Ta 6.5770953 0.0000000 0.0000000 0.0000000 6.5770953 0.0000000 0.0000000 0.0000000 6.0006134 15 Ta 6.5770953 0.0000000 0.0000000 0.0000000 6.5770953 0.0000000 0.0000000 0.0000000 6.0006134 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000018 (yyy) -0.00000018 (yyy) -0.00000018 (yyy) 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 ... [ 10 10 7 ] 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: 0.70, Number of G-points: 291, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/80) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 2.975 ( 0.000 0.000 0.000) 0.000 2.975 ( 0.000 0.000 0.000) 0.000 3.046 ( 0.000 0.000 0.000) 0.000 3.269 ( 0.000 0.000 0.000) 0.000 3.269 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 0.000 0.000) 0.000 3.940 ( 0.000 0.000 0.000) 0.000 3.940 ( 0.000 0.000 0.000) 0.000 4.589 ( 0.000 0.000 0.000) 0.000 4.589 ( 0.000 0.000 0.000) 0.000 4.828 ( 0.000 0.000 0.000) 0.000 5.070 ( 0.000 0.000 0.000) 0.000 5.070 ( 0.000 0.000 0.000) 0.000 5.139 ( 0.000 0.000 0.000) 0.000 6.230 ( 0.000 0.000 0.000) 0.000 6.396 ( 0.000 0.000 0.000) 0.000 6.396 ( 0.000 0.000 0.000) 0.000 7.559 ( 0.000 0.000 0.000) 0.000 7.559 ( 0.000 0.000 0.000) 0.000 7.560 ( 0.000 0.000 0.000) 0.000 7.611 ( 0.000 0.000 0.000) 0.000 7.611 ( 0.000 0.000 0.000) 0.000 8.014 ( 0.000 0.000 0.000) 0.000 9.434 ( 0.000 0.000 0.000) 0.000 9.511 ( 0.000 0.000 0.000) 0.000 9.511 ( 0.000 0.000 0.000) 0.000 11.048 ( 0.000 0.000 0.000) 0.000 11.048 ( 0.000 0.000 0.000) 0.000 11.875 ( 0.000 0.000 0.000) 0.000 11.875 ( 0.000 0.000 0.000) 0.000 12.422 ( 0.000 0.000 0.000) 0.000 12.586 ( 0.000 0.000 0.000) 0.000 15.418 ( 0.000 0.000 0.000) 0.000 15.418 ( 0.000 0.000 0.000) 0.000 17.214 ( 0.000 0.000 0.000) 0.000 17.529 ( 0.000 0.000 0.000) 0.000 17.529 ( 0.000 0.000 0.000) 0.000 18.918 ( 0.000 0.000 0.000) 0.000 18.918 ( 0.000 0.000 0.000) 0.000 23.460 ( 0.000 0.000 0.000) 0.000 24.116 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/80) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 27.732 16.011 4.081) 32.282 0.664 ( 28.104 16.226 3.437) 32.634 1.199 ( 50.471 29.140 -4.189) 58.429 2.866 ( -4.481 -2.587 1.964) 5.535 2.958 ( -1.393 -0.805 -4.213) 4.509 3.023 ( -1.255 -0.725 -1.975) 2.450 3.044 ( 1.838 1.061 4.154) 4.665 3.258 ( -1.741 -1.005 -3.095) 3.691 3.269 ( -0.207 -0.119 3.189) 3.198 3.936 ( -0.387 -0.223 -2.001) 2.051 3.942 ( 3.035 1.753 -2.737) 4.447 4.180 ( -3.321 -1.917 5.288) 6.531 4.620 ( 2.115 1.221 3.528) 4.291 4.685 ( 7.228 4.173 -2.582) 8.736 4.852 ( -2.814 -1.625 18.393) 18.678 4.976 ( 5.999 3.464 -21.566) 22.651 5.206 ( 10.611 6.126 -2.050) 12.423 5.475 ( 19.406 11.204 3.914) 22.747 6.214 ( -0.932 -0.538 -0.789) 1.335 6.452 ( 4.659 2.690 2.674) 6.008 7.414 ( -9.325 -5.384 6.063) 12.357 7.454 ( -3.592 -2.074 1.778) 4.513 7.578 ( 9.630 5.560 -4.072) 11.842 7.654 ( 5.596 3.231 -0.296) 6.469 7.828 ( 15.572 8.991 -1.935) 18.085 8.127 ( 8.607 4.969 -5.580) 11.398 9.221 ( 0.709 0.409 -1.215) 1.465 9.484 ( 4.170 2.408 -0.856) 4.891 9.503 ( -0.630 -0.364 -1.124) 1.339 11.017 ( -2.725 -1.573 8.104) 8.693 11.032 ( -1.440 -0.832 -2.651) 3.130 11.742 ( -8.396 -4.847 -2.081) 9.915 11.840 ( -3.104 -1.792 1.137) 3.760 12.465 ( 3.185 1.839 -5.841) 6.902 12.597 ( 1.589 0.917 2.540) 3.133 13.002 ( 5.831 3.367 0.748) 6.775 15.381 ( -3.150 -1.818 2.529) 4.430 16.828 ( -14.726 -8.502 59.427) 61.812 16.934 ( -11.362 -6.560 -61.958) 63.332 17.552 ( 1.975 1.140 -2.578) 3.441 17.878 ( 19.722 11.386 -0.247) 22.774 18.914 ( -0.420 -0.242 0.447) 0.659 21.277 ( 5.218 3.012 3.939) 7.198 23.450 ( -0.835 -0.482 0.154) 0.977 24.072 ( -3.752 -2.166 -0.055) 4.333 ======================= Grid point 2 (3/80) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 24.407 14.091 3.739) 28.429 1.282 ( 24.978 14.421 3.577) 29.063 2.293 ( 42.985 24.817 -3.915) 49.789 2.768 ( -3.740 -2.159 2.219) 4.855 2.917 ( -2.039 -1.177 -6.039) 6.482 2.977 ( -2.339 -1.350 -1.833) 3.264 3.058 ( -1.077 -0.622 4.169) 4.351 3.200 ( -2.963 -1.711 -3.523) 4.911 3.249 ( -1.741 -1.005 4.200) 4.656 3.923 ( -0.735 -0.424 -3.656) 3.754 3.997 ( -0.938 -0.541 -6.758) 6.844 4.132 ( 2.064 1.192 8.774) 9.092 4.644 ( -0.729 -0.421 12.706) 12.734 4.799 ( -0.267 -0.154 10.838) 10.842 4.853 ( 5.673 3.275 -5.330) 8.445 5.260 ( 16.228 9.369 -24.029) 30.472 5.463 ( 8.747 5.050 -0.013) 10.100 5.973 ( 22.475 12.976 5.557) 26.540 6.241 ( 4.805 2.774 -7.478) 9.311 6.596 ( 7.355 4.247 4.287) 9.514 7.208 ( -6.261 -3.615 15.456) 17.063 7.368 ( -4.156 -2.399 6.553) 8.122 7.846 ( 10.752 6.208 -0.719) 12.436 7.881 ( 15.033 8.679 -6.826) 18.652 8.292 ( 23.647 13.653 -3.981) 27.594 8.382 ( 13.284 7.670 -7.195) 16.943 9.231 ( 0.277 0.160 -4.683) 4.694 9.488 ( -0.311 -0.180 -1.729) 1.766 9.607 ( 5.931 3.424 -1.126) 6.941 10.920 ( -5.743 -3.316 14.029) 15.518 10.982 ( -2.783 -1.607 -4.772) 5.753 11.491 ( -12.618 -7.285 -2.557) 14.793 11.725 ( -6.974 -4.027 2.123) 8.328 12.503 ( -0.041 -0.024 -11.945) 11.945 12.716 ( 8.450 4.878 7.412) 12.253 13.153 ( 6.478 3.740 -0.240) 7.484 15.278 ( -5.509 -3.180 4.162) 7.602 16.441 ( -16.291 -9.406 29.409) 34.911 16.671 ( -12.752 -7.363 -28.804) 32.350 17.622 ( 4.036 2.330 -4.704) 6.622 18.333 ( 19.130 11.045 -4.469) 22.537 18.894 ( -1.388 -0.802 1.217) 2.013 21.442 ( 8.670 5.006 5.407) 11.378 23.419 ( -1.874 -1.082 1.092) 2.424 23.951 ( -6.432 -3.714 -0.337) 7.435 ======================= Grid point 3 (4/80) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 20.253 11.693 3.125) 23.595 1.803 ( 19.833 11.450 3.207) 23.124 2.686 ( -2.498 -1.442 0.898) 3.021 2.868 ( -2.163 -1.249 -5.705) 6.228 2.908 ( -1.661 -0.959 -1.162) 2.243 2.944 ( -1.499 -0.865 1.683) 2.414 3.075 ( -0.159 -0.092 -1.134) 1.148 3.181 ( -4.198 -2.424 3.402) 5.922 3.253 ( 20.537 11.857 -1.942) 23.793 3.905 ( -0.774 -0.447 -4.063) 4.160 3.938 ( -0.601 -0.347 -3.775) 3.838 4.262 ( 7.114 4.107 -0.604) 8.237 4.605 ( -1.999 -1.154 15.694) 15.863 4.819 ( 1.330 0.768 4.747) 4.989 4.897 ( -1.571 -0.907 -4.195) 4.571 5.556 ( 0.261 0.151 4.810) 4.819 5.674 ( 18.657 10.772 -23.882) 32.163 6.413 ( 7.204 4.159 -16.876) 18.815 6.445 ( 16.497 9.525 3.050) 19.292 6.780 ( 8.582 4.955 7.360) 12.344 7.214 ( 7.950 4.590 25.625) 27.220 7.259 ( -5.104 -2.947 9.102) 10.843 8.137 ( 14.074 8.126 2.015) 16.376 8.182 ( 8.771 5.064 -4.376) 11.032 8.740 ( 17.718 10.230 -14.058) 24.824 8.821 ( 18.011 10.399 -7.977) 22.274 9.254 ( 2.334 1.347 -3.905) 4.745 9.546 ( 8.313 4.800 0.562) 9.616 9.748 ( 6.357 3.670 -2.442) 7.736 10.746 ( -9.431 -5.445 17.571) 20.672 10.907 ( -3.604 -2.081 -6.247) 7.507 11.182 ( -13.786 -7.960 -3.605) 16.322 11.508 ( -11.988 -6.921 3.051) 14.175 12.495 ( -0.319 -0.184 -7.004) 7.014 12.932 ( 9.352 5.399 3.064) 11.225 13.280 ( 4.290 2.477 -0.600) 4.990 15.141 ( -5.983 -3.454 4.230) 8.101 16.111 ( -11.837 -6.834 23.261) 26.979 16.360 ( -13.397 -7.735 -21.256) 26.290 17.733 ( 5.345 3.086 -5.568) 8.313 18.744 ( 16.011 9.244 -4.967) 19.144 18.847 ( -2.590 -1.495 2.062) 3.633 21.655 ( 9.214 5.320 3.966) 11.355 23.363 ( -2.973 -1.716 2.791) 4.424 23.792 ( -6.870 -3.967 -1.106) 8.010 ======================= Grid point 4 (5/80) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( 13.729 7.926 2.071) 15.988 2.193 ( 14.749 8.516 2.230) 17.176 2.624 ( -3.512 -2.028 -0.754) 4.125 2.812 ( -2.974 -1.717 -3.801) 5.123 2.834 ( -3.289 -1.899 0.560) 3.839 2.885 ( -1.513 -0.874 1.069) 2.048 2.979 ( -5.095 -2.942 -1.262) 6.017 3.067 ( -4.898 -2.828 1.706) 5.907 3.553 ( 2.730 1.576 1.660) 3.562 3.890 ( -0.478 -0.276 -2.635) 2.692 4.082 ( 9.365 5.407 -6.101) 12.416 4.431 ( 7.860 4.538 -5.279) 10.499 4.566 ( -1.190 -0.687 9.568) 9.666 4.845 ( 0.835 0.482 2.425) 2.609 4.852 ( -0.988 -0.571 1.050) 1.550 5.510 ( -3.699 -2.136 4.897) 6.498 6.080 ( 15.537 8.970 -20.595) 27.313 6.514 ( 2.120 1.224 -9.942) 10.239 6.659 ( 1.974 1.139 5.331) 5.797 6.983 ( 7.566 4.369 9.582) 12.967 7.158 ( -2.682 -1.548 3.282) 4.512 7.524 ( 16.125 9.310 20.745) 27.876 8.228 ( -4.315 -2.492 -7.213) 8.767 8.475 ( 14.616 8.438 6.673) 18.148 8.969 ( -3.317 -1.915 -11.168) 11.807 9.162 ( 16.938 9.779 -16.904) 25.850 9.341 ( 4.264 2.462 1.250) 5.080 9.908 ( 7.447 4.300 -2.279) 8.896 9.968 ( 25.016 14.443 3.306) 29.074 10.496 ( -11.348 -6.552 16.631) 21.173 10.820 ( -4.239 -2.447 -8.432) 9.749 10.876 ( -11.844 -6.838 -3.782) 14.189 11.173 ( -16.342 -9.435 4.920) 19.501 12.493 ( 0.060 0.035 -3.059) 3.060 13.117 ( 6.102 3.523 0.697) 7.081 13.347 ( 1.567 0.905 -0.287) 1.832 15.022 ( -3.923 -2.265 2.643) 5.244 15.911 ( -5.324 -3.074 19.176) 20.137 16.087 ( -9.463 -5.464 -17.513) 20.643 17.851 ( 4.304 2.485 -4.138) 6.467 18.784 ( -2.570 -1.484 1.971) 3.562 19.047 ( 9.573 5.527 -2.971) 11.446 21.841 ( 6.273 3.621 1.488) 7.394 23.290 ( -2.963 -1.711 3.197) 4.683 23.657 ( -4.311 -2.489 -1.475) 5.192 ======================= Grid point 5 (6/80) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.752 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.887 ( -0.000 -0.000 -0.000) 0.000 2.892 ( 0.000 0.000 0.000) 0.000 3.002 ( 0.000 0.000 -0.000) 0.000 3.564 ( 0.000 0.000 -0.000) 0.000 3.884 ( 0.000 0.000 -0.000) 0.000 4.181 ( 0.000 0.000 -0.000) 0.000 4.552 ( 0.000 0.000 0.000) 0.000 4.561 ( 0.000 0.000 -0.000) 0.000 4.849 ( 0.000 0.000 -0.000) 0.000 4.855 ( 0.000 0.000 -0.000) 0.000 5.447 ( 0.000 0.000 0.000) 0.000 6.303 ( -0.000 -0.000 0.000) 0.000 6.536 ( 0.000 0.000 0.000) 0.000 6.632 ( 0.000 0.000 -0.000) 0.000 7.063 ( 0.000 0.000 0.000) 0.000 7.147 ( 0.000 0.000 -0.000) 0.000 7.790 ( 0.000 0.000 0.000) 0.000 8.102 ( -0.000 -0.000 -0.000) 0.000 8.770 ( 0.000 0.000 0.000) 0.000 8.797 ( -0.000 -0.000 -0.000) 0.000 9.391 ( 0.000 0.000 -0.000) 0.000 9.402 ( -0.000 -0.000 0.000) 0.000 10.030 ( 0.000 0.000 0.000) 0.000 10.321 ( 0.000 0.000 -0.000) 0.000 10.456 ( -0.000 -0.000 -0.000) 0.000 10.644 ( 0.000 0.000 0.000) 0.000 10.713 ( 0.000 0.000 0.000) 0.000 10.926 ( 0.000 0.000 -0.000) 0.000 12.494 ( 0.000 0.000 -0.000) 0.000 13.192 ( 0.000 0.000 0.000) 0.000 13.362 ( 0.000 0.000 -0.000) 0.000 14.975 ( 0.000 0.000 -0.000) 0.000 15.857 ( 0.000 0.000 0.000) 0.000 15.965 ( 0.000 0.000 -0.000) 0.000 17.905 ( 0.000 0.000 0.000) 0.000 18.750 ( 0.000 0.000 -0.000) 0.000 19.161 ( 0.000 0.000 0.000) 0.000 21.918 ( 0.000 0.000 0.000) 0.000 23.250 ( 0.000 0.000 -0.000) 0.000 23.606 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/80) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 14.110 24.438 0.000) 28.219 1.185 ( 15.776 27.324 0.000) 31.551 2.009 ( 26.181 45.347 0.000) 52.363 2.790 ( -2.532 -4.386 0.000) 5.065 2.924 ( -1.232 -2.135 0.000) 2.465 3.005 ( -0.877 -1.520 0.000) 1.755 3.058 ( 0.113 0.196 0.000) 0.226 3.213 ( -1.887 -3.269 0.000) 3.775 3.259 ( -0.766 -1.327 0.000) 1.533 3.913 ( -0.145 -0.251 0.000) 0.290 4.051 ( 3.855 6.677 0.000) 7.710 4.092 ( -3.383 -5.860 0.000) 6.767 4.701 ( 2.388 4.136 0.000) 4.776 4.751 ( 1.977 3.425 0.000) 3.954 4.954 ( 3.009 5.211 0.000) 6.017 4.967 ( 2.670 4.624 0.000) 5.340 5.458 ( 7.385 12.791 0.000) 14.770 5.823 ( 12.634 21.883 0.000) 25.268 6.242 ( 3.380 5.854 0.000) 6.760 6.544 ( 3.398 5.885 0.000) 6.796 7.236 ( -4.708 -8.154 0.000) 9.416 7.533 ( 2.901 5.025 0.000) 5.803 7.702 ( 1.391 2.409 0.000) 2.781 7.842 ( 9.496 16.447 0.000) 18.992 8.035 ( 9.842 17.047 0.000) 19.685 8.310 ( 7.014 12.149 0.000) 14.029 9.260 ( 1.488 2.578 0.000) 2.977 9.462 ( -0.586 -1.016 0.000) 1.173 9.592 ( 3.331 5.769 0.000) 6.662 10.917 ( -3.531 -6.115 0.000) 7.061 11.023 ( -1.318 -2.283 0.000) 2.636 11.572 ( -6.676 -11.564 0.000) 13.353 11.757 ( -3.780 -6.547 0.000) 7.560 12.554 ( 3.454 5.983 0.000) 6.908 12.628 ( 1.687 2.921 0.000) 3.373 13.106 ( 3.649 6.320 0.000) 7.297 15.309 ( -3.000 -5.196 0.000) 6.000 16.613 ( -9.065 -15.701 0.000) 18.130 16.688 ( -6.962 -12.058 0.000) 13.923 17.581 ( 1.146 1.985 0.000) 2.292 18.217 ( 11.281 19.539 0.000) 22.561 18.901 ( -0.650 -1.125 0.000) 1.300 21.395 ( 4.889 8.469 0.000) 9.779 23.431 ( -0.859 -1.489 0.000) 1.719 23.989 ( -3.436 -5.952 0.000) 6.873 ======================= Grid point 13 (8/80) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 17.748 16.545 1.817) 24.331 1.701 ( 14.797 21.762 1.934) 26.387 2.706 ( -2.121 -2.248 1.129) 3.290 2.822 ( 16.985 16.755 -2.358) 23.975 2.892 ( 0.957 1.384 -1.661) 2.365 2.966 ( -1.686 0.410 -2.070) 2.701 3.044 ( -0.050 -0.115 1.614) 1.618 3.167 ( 1.825 2.313 -1.924) 3.519 3.204 ( -2.350 -3.739 2.658) 5.154 3.921 ( 0.193 0.883 -2.344) 2.512 3.953 ( -4.304 -4.970 -1.797) 6.816 4.211 ( 5.489 7.138 1.189) 9.082 4.722 ( -4.990 7.452 11.081) 14.255 4.837 ( 1.945 1.767 0.895) 2.776 4.937 ( -4.641 7.017 4.509) 9.545 5.265 ( 22.299 -4.290 -17.242) 28.512 5.586 ( 1.125 1.442 -0.687) 1.953 6.281 ( 15.166 16.914 1.137) 22.746 6.478 ( 3.061 19.980 -14.912) 25.119 6.698 ( 11.407 5.574 13.238) 18.341 7.122 ( -2.739 -0.405 7.904) 8.375 7.557 ( -10.467 15.911 12.080) 22.553 7.859 ( 14.462 1.097 -6.808) 16.022 8.209 ( 9.556 18.004 1.047) 20.410 8.451 ( 21.630 5.187 -7.648) 23.521 8.598 ( 13.199 11.217 -3.616) 17.695 9.325 ( 0.415 9.063 -2.427) 9.391 9.469 ( 3.111 -0.091 -1.054) 3.286 9.716 ( 3.795 6.303 -1.093) 7.438 10.779 ( -4.038 -8.817 8.182) 12.688 10.938 ( -4.080 -4.634 -2.216) 6.560 11.302 ( -10.627 -11.355 -1.438) 15.618 11.575 ( -7.289 -10.830 1.087) 13.099 12.600 ( -5.028 8.962 -6.940) 12.400 12.791 ( 11.349 2.491 4.782) 12.565 13.229 ( 4.232 3.543 -0.251) 5.525 15.185 ( -4.480 -5.765 2.359) 7.673 16.278 ( -13.848 -7.656 20.700) 26.055 16.442 ( -7.544 -13.407 -19.618) 24.930 17.648 ( 4.943 0.993 -3.300) 6.026 18.593 ( 11.992 12.253 -2.178) 17.283 18.873 ( -0.873 -0.324 0.605) 1.111 21.596 ( 6.951 9.929 2.515) 12.379 23.390 ( -1.935 -1.743 1.192) 2.864 23.845 ( -5.384 -6.649 -0.442) 8.566 ======================= Grid point 14 (9/80) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 16.087 10.763 2.083) 19.467 2.120 ( 11.586 15.831 1.927) 19.712 2.652 ( -1.851 -1.580 -0.296) 2.452 2.846 ( -1.945 -1.753 -1.503) 3.019 2.871 ( -3.121 -2.211 -0.428) 3.849 2.920 ( -3.949 -0.574 -1.606) 4.302 3.022 ( -3.200 -3.692 -0.713) 4.937 3.094 ( -3.277 -5.860 2.669) 7.225 3.498 ( 7.488 7.040 1.034) 10.329 3.886 ( 1.289 0.663 -2.425) 2.825 3.993 ( 6.680 5.338 -5.704) 10.279 4.362 ( 4.493 4.732 -2.563) 7.010 4.700 ( -7.337 10.032 11.778) 17.123 4.855 ( -0.989 2.285 0.725) 2.593 4.922 ( -3.043 4.727 2.321) 6.082 5.480 ( 3.754 -6.013 0.890) 7.144 5.737 ( 21.108 -2.205 -15.910) 26.525 6.509 ( -0.618 -0.046 -5.928) 5.961 6.695 ( 4.511 14.905 -2.356) 15.750 7.042 ( 4.307 19.348 9.134) 21.825 7.155 ( 6.463 5.218 6.268) 10.407 7.579 ( -5.930 20.477 16.866) 27.183 8.155 ( 16.185 1.791 -4.674) 16.941 8.405 ( -3.169 8.770 2.320) 9.609 8.753 ( 13.058 -8.161 -9.463) 18.074 9.016 ( 19.695 12.159 -10.591) 25.454 9.441 ( -1.125 13.285 -1.806) 13.454 9.679 ( 16.892 9.395 -0.910) 19.350 9.858 ( 6.426 6.761 -0.771) 9.360 10.587 ( -7.835 -9.384 15.867) 20.030 10.813 ( -2.247 -7.962 -7.339) 11.059 10.995 ( -11.547 -10.715 -1.744) 15.849 11.281 ( -11.660 -15.296 1.806) 19.318 12.598 ( -5.568 9.237 -3.544) 11.353 13.007 ( 9.940 2.129 1.372) 10.257 13.311 ( 2.788 0.482 -0.195) 2.837 15.057 ( -3.885 -4.498 2.594) 6.485 16.015 ( -9.593 -3.380 19.944) 22.387 16.177 ( -8.787 -9.503 -18.177) 22.314 17.764 ( 6.736 0.873 -4.498) 8.147 18.729 ( 1.698 -7.471 1.606) 7.828 18.992 ( 6.986 11.429 -2.420) 13.612 21.809 ( 5.595 9.589 1.739) 11.238 23.331 ( -3.012 -1.292 2.727) 4.263 23.690 ( -4.490 -6.042 -1.278) 7.635 ======================= Grid point 15 (10/80) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( 11.188 6.421 1.219) 12.957 2.398 ( 4.562 7.728 1.147) 9.048 2.580 ( -4.447 -1.700 -0.659) 4.806 2.785 ( -0.110 -2.636 0.173) 2.643 2.807 ( -4.748 0.947 -1.862) 5.187 2.872 ( -0.325 -0.693 0.278) 0.814 2.915 ( -3.331 -3.282 -0.895) 4.761 3.005 ( -1.522 -2.239 1.182) 2.954 3.527 ( 1.245 -4.635 0.528) 4.829 3.911 ( -1.106 2.899 -0.545) 3.150 4.175 ( 3.370 3.257 -3.863) 6.074 4.472 ( 6.103 -1.780 -1.734) 6.589 4.678 ( -7.299 11.258 4.913) 14.288 4.872 ( -1.281 4.506 0.337) 4.697 4.946 ( -2.155 7.421 0.977) 7.789 5.425 ( -1.019 -4.622 2.204) 5.221 6.103 ( 21.386 -2.953 -13.764) 25.603 6.393 ( -3.931 -13.705 5.226) 15.185 6.817 ( -5.681 13.651 0.020) 14.786 7.187 ( -0.482 8.997 4.258) 9.966 7.326 ( -7.611 21.091 -1.812) 22.495 7.787 ( 5.841 14.694 13.938) 21.078 8.235 ( -11.411 4.599 -8.700) 15.068 8.518 ( 16.776 -4.345 6.374) 18.464 8.747 ( 0.982 -14.526 -7.143) 16.217 9.425 ( 8.687 14.806 -8.294) 19.065 9.538 ( -5.122 13.327 -0.483) 14.285 9.971 ( 7.971 2.457 -2.630) 8.746 10.210 ( 17.874 4.996 5.085) 19.243 10.369 ( -2.324 -2.736 9.025) 9.712 10.708 ( -1.752 -8.275 -7.682) 11.426 10.730 ( -6.730 -7.576 -1.783) 10.289 10.888 ( -10.537 -18.221 4.189) 21.461 12.595 ( -5.280 9.007 -1.048) 10.493 13.151 ( 4.750 0.109 0.035) 4.751 13.337 ( 1.406 -1.887 0.070) 2.354 14.976 ( -1.334 -1.988 1.101) 2.635 15.891 ( -3.148 0.580 13.586) 13.958 15.983 ( -4.380 -4.452 -12.753) 14.201 17.868 ( 3.711 0.144 -2.277) 4.357 18.667 ( 2.898 -9.661 1.218) 10.160 19.175 ( 2.232 6.329 -1.102) 6.801 21.953 ( 0.617 6.990 0.386) 7.028 23.274 ( -2.299 0.284 1.754) 2.905 23.591 ( -0.700 -4.057 -0.905) 4.215 ======================= Grid point 23 (11/80) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 9.666 16.742 0.000) 19.332 2.101 ( 10.215 17.693 0.000) 20.430 2.660 ( -0.902 -1.562 0.000) 1.804 2.851 ( -1.511 -2.617 0.000) 3.022 2.885 ( -1.712 -2.965 0.000) 3.424 2.980 ( -1.160 -2.009 0.000) 2.319 3.011 ( -1.067 -1.849 0.000) 2.135 3.089 ( -4.048 -7.011 0.000) 8.095 3.465 ( 6.986 12.100 0.000) 13.972 3.876 ( 1.325 2.295 0.000) 2.650 3.960 ( 1.486 2.574 0.000) 2.972 4.354 ( 3.165 5.482 0.000) 6.330 4.847 ( 2.086 3.612 0.000) 4.171 4.887 ( 2.254 3.904 0.000) 4.508 5.143 ( 2.133 3.694 0.000) 4.266 5.174 ( 3.117 5.399 0.000) 6.234 5.571 ( -0.143 -0.248 0.000) 0.287 6.510 ( 0.003 0.005 0.000) 0.006 6.752 ( 6.934 12.009 0.000) 13.867 7.033 ( 14.782 25.603 0.000) 29.564 7.206 ( 3.771 6.532 0.000) 7.543 7.858 ( 5.376 9.312 0.000) 10.752 7.954 ( 6.631 11.486 0.000) 13.263 8.502 ( 0.089 0.155 0.000) 0.179 8.610 ( 11.702 20.268 0.000) 23.403 8.783 ( 4.538 7.860 0.000) 9.075 9.528 ( 4.282 7.416 0.000) 8.563 9.590 ( 9.510 16.472 0.000) 19.020 9.839 ( 3.411 5.907 0.000) 6.821 10.596 ( -5.349 -9.264 0.000) 10.697 10.788 ( -5.760 -9.976 0.000) 11.520 11.044 ( -8.196 -14.195 0.000) 16.391 11.303 ( -9.375 -16.238 0.000) 18.749 12.796 ( 2.886 4.999 0.000) 5.773 12.836 ( 3.866 6.697 0.000) 7.733 13.284 ( 1.051 1.820 0.000) 2.101 15.067 ( -3.191 -5.528 0.000) 6.383 16.109 ( -5.298 -9.177 0.000) 10.597 16.194 ( -6.188 -10.718 0.000) 12.376 17.695 ( 2.431 4.210 0.000) 4.862 18.664 ( -2.715 -4.703 0.000) 5.430 18.994 ( 6.538 11.324 0.000) 13.076 21.813 ( 6.386 11.061 0.000) 12.772 23.353 ( -1.093 -1.893 0.000) 2.185 23.698 ( -4.435 -7.682 0.000) 8.871 ======================= Grid point 24 (12/80) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( 10.078 10.842 0.729) 14.820 2.397 ( 6.555 11.355 0.671) 13.128 2.633 ( -2.549 -0.298 -0.321) 2.586 2.746 ( -1.575 -6.632 -0.093) 6.817 2.857 ( -1.001 -1.005 0.346) 1.460 2.922 ( -4.926 -3.327 -3.605) 6.952 2.941 ( -3.041 -0.805 0.160) 3.150 3.002 ( 0.127 -1.405 2.523) 2.891 3.455 ( -1.867 -8.701 0.167) 8.900 3.979 ( -1.513 6.375 1.730) 6.776 4.099 ( 9.171 4.361 -5.129) 11.376 4.396 ( 0.280 -2.044 0.111) 2.066 4.928 ( -0.260 9.390 0.785) 9.426 4.956 ( -1.493 8.379 3.404) 9.167 5.082 ( -7.910 11.124 4.492) 14.370 5.381 ( 5.246 -2.173 -2.863) 6.359 5.692 ( 17.631 -1.098 -6.799) 18.928 6.359 ( -6.738 -13.023 1.752) 14.767 6.998 ( 2.724 14.044 -1.952) 14.439 7.330 ( -1.070 12.799 3.786) 13.390 7.505 ( 10.596 21.463 0.301) 23.938 7.972 ( -3.904 14.717 7.592) 17.013 8.216 ( 11.030 2.500 2.637) 11.613 8.431 ( -0.476 -9.237 -11.011) 14.380 8.717 ( -12.757 12.994 2.501) 18.380 9.220 ( 29.320 7.758 -3.219) 30.499 9.723 ( 2.807 15.285 -2.184) 15.693 9.906 ( 3.168 10.258 -5.618) 12.117 10.008 ( 13.304 9.230 3.447) 16.555 10.403 ( -7.149 -8.258 12.051) 16.264 10.575 ( -1.439 -16.190 -7.787) 18.023 10.752 ( -8.550 -13.560 1.806) 16.132 10.936 ( -12.681 -17.828 -0.956) 21.898 12.805 ( -6.320 10.023 -0.821) 11.877 13.030 ( 9.434 0.888 0.145) 9.477 13.296 ( 0.412 -2.056 0.171) 2.104 14.979 ( -1.811 -2.933 0.705) 3.518 15.952 ( -4.422 -3.172 11.515) 12.736 16.012 ( -4.763 -6.548 -10.859) 13.546 17.811 ( 4.854 4.685 -1.976) 7.030 18.524 ( -1.574 -12.502 1.112) 12.650 19.199 ( 4.039 8.649 -0.624) 9.566 22.007 ( 3.329 9.303 0.220) 9.883 23.318 ( -1.788 0.201 1.341) 2.244 23.560 ( -2.441 -6.658 -0.813) 7.138 ======================= Grid point 25 (13/80) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( -1.337 2.316 -0.000) 2.675 2.444 ( -1.262 2.187 0.000) 2.525 2.594 ( -1.153 1.997 0.000) 2.306 2.716 ( 2.589 -4.484 0.000) 5.178 2.825 ( 0.316 -0.547 0.000) 0.632 2.846 ( 0.809 -1.401 -0.000) 1.617 2.911 ( -2.627 4.550 -0.000) 5.254 3.001 ( -0.755 1.308 -0.000) 1.511 3.382 ( 5.113 -8.856 0.000) 10.225 3.995 ( -2.908 5.038 0.000) 5.817 4.205 ( 0.156 -0.271 0.000) 0.313 4.376 ( 3.522 -6.101 -0.000) 7.045 4.971 ( -9.071 15.711 -0.000) 18.142 4.993 ( -3.702 6.412 0.000) 7.404 5.091 ( -3.152 5.459 -0.000) 6.303 5.386 ( -1.024 1.774 -0.000) 2.048 6.013 ( 7.184 -12.444 -0.000) 14.369 6.084 ( 5.006 -8.670 0.000) 10.012 7.090 ( -6.408 11.098 -0.000) 12.815 7.394 ( -7.073 12.251 0.000) 14.146 7.742 ( -9.349 16.194 0.000) 18.699 8.017 ( -4.516 7.823 -0.000) 9.033 8.244 ( 7.359 -12.747 -0.000) 14.719 8.474 ( 6.548 -11.342 0.000) 13.097 8.608 ( -13.734 23.788 -0.000) 27.468 9.671 ( -1.247 2.159 0.000) 2.493 9.779 ( -6.508 11.272 -0.000) 13.016 9.990 ( 0.449 -0.778 -0.000) 0.899 10.139 ( 1.395 -2.416 0.000) 2.789 10.391 ( 2.142 -3.710 0.000) 4.284 10.498 ( 8.812 -15.263 0.000) 17.624 10.558 ( 4.216 -7.302 0.000) 8.432 10.609 ( 1.604 -2.778 -0.000) 3.207 12.799 ( -5.860 10.150 0.000) 11.721 13.131 ( 1.132 -1.960 -0.000) 2.264 13.277 ( 2.154 -3.731 0.000) 4.308 14.949 ( 0.426 -0.738 0.000) 0.852 15.909 ( -0.354 0.613 -0.000) 0.708 15.920 ( 0.943 -1.634 0.000) 1.886 17.895 ( -1.830 3.169 -0.000) 3.659 18.429 ( 7.363 -12.753 -0.000) 14.725 19.280 ( -2.250 3.897 -0.000) 4.500 22.087 ( -3.201 5.545 0.000) 6.403 23.302 ( -1.364 2.363 0.000) 2.729 23.502 ( 2.614 -4.528 -0.000) 5.228 ======================= Grid point 35 (14/80) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 5.663 9.809 0.000) 11.327 2.546 ( 1.001 1.734 0.000) 2.003 2.601 ( -3.451 -5.978 0.000) 6.902 2.642 ( 0.196 0.340 0.000) 0.393 2.824 ( -1.566 -2.713 0.000) 3.133 2.827 ( -0.868 -1.504 0.000) 1.737 2.984 ( 0.704 1.219 0.000) 1.408 3.037 ( 2.923 5.063 0.000) 5.846 3.252 ( -5.544 -9.602 0.000) 11.088 4.073 ( 1.324 2.293 0.000) 2.647 4.177 ( 2.482 4.298 0.000) 4.963 4.305 ( -3.270 -5.663 0.000) 6.539 5.084 ( 3.308 5.730 0.000) 6.616 5.099 ( 2.983 5.166 0.000) 5.965 5.189 ( -1.230 -2.131 0.000) 2.461 5.488 ( 4.967 8.603 0.000) 9.934 5.735 ( 4.525 7.838 0.000) 9.050 6.044 ( -9.934 -17.206 0.000) 19.868 7.204 ( 3.148 5.452 0.000) 6.296 7.596 ( 7.466 12.931 0.000) 14.932 7.850 ( 4.738 8.207 0.000) 9.477 8.068 ( -0.758 -1.313 0.000) 1.516 8.203 ( -2.505 -4.339 0.000) 5.010 8.246 ( -2.316 -4.011 0.000) 4.631 9.088 ( 7.047 12.206 0.000) 14.094 9.432 ( 11.326 19.618 0.000) 22.653 9.921 ( -7.127 -12.344 0.000) 14.254 10.044 ( 7.829 13.560 0.000) 15.658 10.221 ( -4.969 -8.607 0.000) 9.938 10.227 ( 3.225 5.587 0.000) 6.451 10.308 ( -0.221 -0.382 0.000) 0.441 10.475 ( -6.392 -11.071 0.000) 12.784 10.615 ( -7.953 -13.775 0.000) 15.907 12.932 ( 1.183 2.049 0.000) 2.366 13.092 ( 3.207 5.555 0.000) 6.415 13.228 ( -2.619 -4.536 0.000) 5.237 14.943 ( -0.473 -0.819 0.000) 0.946 15.901 ( -0.687 -1.190 0.000) 1.374 15.920 ( -1.609 -2.787 0.000) 3.219 17.960 ( 5.415 9.379 0.000) 10.830 18.259 ( -7.260 -12.575 0.000) 14.520 19.321 ( 1.851 3.206 0.000) 3.702 22.147 ( 2.250 3.898 0.000) 4.501 23.343 ( 1.226 2.124 0.000) 2.453 23.439 ( -2.779 -4.813 0.000) 5.558 ======================= Grid point 109 (15/80) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 0.000 -0.000 31.254) 31.254 0.654 ( 0.000 0.000 31.254) 31.254 1.203 ( 0.000 -0.000 58.336) 58.336 2.853 ( 0.000 0.000 -10.016) 10.016 2.853 ( 0.000 0.000 -10.016) 10.016 2.942 ( 0.000 0.000 -0.114) 0.114 3.178 ( 0.000 -0.000 9.321) 9.321 3.349 ( 0.000 -0.000 5.704) 5.704 3.349 ( 0.000 0.000 5.704) 5.704 3.965 ( 0.000 -0.000 2.347) 2.347 3.965 ( -0.000 -0.000 2.347) 2.347 4.404 ( 0.000 0.000 -25.601) 25.601 4.430 ( 0.000 -0.000 -15.948) 15.948 4.430 ( 0.000 0.000 -15.948) 15.948 4.456 ( 0.000 -0.000 -4.926) 4.926 4.966 ( 0.000 -0.000 -8.295) 8.295 4.966 ( -0.000 0.000 -8.295) 8.295 5.552 ( 0.000 0.000 24.658) 24.658 6.093 ( 0.000 -0.000 -13.278) 13.278 6.395 ( 0.000 -0.000 0.280) 0.280 6.395 ( 0.000 0.000 0.280) 0.280 7.527 ( -0.000 0.000 -3.211) 3.211 7.675 ( 0.000 0.000 9.860) 9.860 7.675 ( 0.000 -0.000 9.860) 9.860 7.782 ( 0.000 -0.000 16.310) 16.310 7.782 ( 0.000 0.000 16.310) 16.310 9.388 ( 0.000 0.000 0.018) 0.018 9.512 ( 0.000 0.000 0.079) 0.079 9.512 ( 0.000 0.000 0.079) 0.079 10.903 ( 0.000 -0.000 -13.394) 13.394 10.903 ( -0.000 0.000 -13.394) 13.394 11.930 ( 0.000 0.000 4.576) 4.576 11.930 ( 0.000 0.000 4.576) 4.576 12.194 ( 0.000 0.000 -1.398) 1.398 12.361 ( 0.000 0.000 -4.898) 4.898 13.516 ( 0.000 -0.000 5.661) 5.661 15.378 ( 0.000 -0.000 -3.631) 3.631 15.378 ( 0.000 0.000 -3.631) 3.631 17.557 ( 0.000 -0.000 2.510) 2.510 17.557 ( 0.000 0.000 2.510) 2.510 18.917 ( 0.000 0.000 -0.087) 0.087 18.917 ( 0.000 -0.000 -0.087) 0.087 20.720 ( 0.000 0.000 3.603) 3.603 23.377 ( 0.000 0.000 -7.342) 7.342 24.195 ( -0.000 -0.000 3.502) 3.502 ======================= Grid point 110 (16/80) ======================= q-point: ( 0.10 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 19.958 11.523 22.260) 32.041 0.986 ( 22.542 13.015 19.969) 32.807 1.602 ( 31.347 18.098 39.340) 53.459 2.796 ( -2.232 -1.289 -10.378) 10.694 2.837 ( -2.533 -1.463 -4.536) 5.398 2.999 ( 2.874 1.659 -1.878) 3.813 3.140 ( -1.952 -1.127 7.418) 7.753 3.293 ( -3.400 -1.963 5.211) 6.524 3.369 ( -0.059 -0.034 5.299) 5.299 3.915 ( -1.819 -1.050 1.298) 2.469 3.919 ( -2.352 -1.358 0.360) 2.739 4.350 ( -3.751 -2.166 3.523) 5.584 4.462 ( 8.173 4.719 -24.328) 26.095 4.530 ( 7.941 4.585 -11.942) 15.056 4.551 ( 5.797 3.347 -11.597) 13.390 5.052 ( 3.582 2.068 -1.684) 4.466 5.054 ( 9.473 5.469 -10.531) 15.184 5.689 ( 11.864 6.849 17.886) 22.530 6.054 ( -2.227 -1.286 -14.012) 14.246 6.503 ( 6.962 4.019 1.992) 8.282 7.256 ( 40.020 23.106 -28.276) 54.176 7.526 ( 0.708 0.408 2.346) 2.484 7.622 ( -1.972 -1.138 11.545) 11.767 7.732 ( 5.919 3.417 7.158) 9.897 7.802 ( 1.330 0.768 8.423) 8.562 7.917 ( 10.299 5.946 13.088) 17.684 9.354 ( -9.097 -5.252 5.543) 11.876 9.450 ( 3.243 1.872 -1.992) 4.242 9.481 ( -1.577 -0.911 -1.152) 2.155 10.845 ( -3.011 -1.738 -14.597) 15.005 10.922 ( 1.199 0.692 -14.624) 14.690 11.797 ( -8.549 -4.936 5.944) 11.523 11.910 ( -2.540 -1.466 4.757) 5.588 12.274 ( 3.580 2.067 -5.513) 6.890 12.612 ( 14.462 8.350 -5.412) 17.554 13.192 ( -13.483 -7.784 12.411) 19.910 15.392 ( -0.836 -0.482 -1.508) 1.790 15.868 ( 21.244 12.265 -30.478) 39.124 17.529 ( -0.372 -0.215 0.517) 0.672 17.553 ( -8.498 -4.906 13.674) 16.830 18.224 ( -23.278 -13.439 18.879) 32.846 18.921 ( 0.037 0.021 0.196) 0.201 21.172 ( 19.529 11.275 -6.789) 23.549 23.370 ( -0.488 -0.282 -7.102) 7.124 24.139 ( -4.212 -2.432 4.785) 6.823 ======================= Grid point 111 (17/80) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 20.866 12.047 13.969) 27.850 1.499 ( 21.417 12.365 14.589) 28.712 2.440 ( 37.175 21.463 18.248) 46.644 2.753 ( -1.456 -0.840 -9.473) 9.621 2.769 ( -3.171 -1.831 -1.612) 4.001 3.003 ( -2.257 -1.303 3.146) 4.085 3.122 ( -0.147 -0.085 1.482) 1.492 3.196 ( -4.586 -2.648 4.422) 6.899 3.338 ( -2.752 -1.589 3.950) 5.070 3.864 ( -2.192 -1.266 -1.886) 3.157 3.905 ( -0.148 -0.085 -2.121) 2.128 4.255 ( -4.257 -2.458 1.461) 5.129 4.679 ( 5.121 2.957 -5.782) 8.270 4.731 ( 7.960 4.596 -7.137) 11.637 4.765 ( 16.744 9.667 -21.218) 28.706 5.095 ( 0.287 0.166 9.579) 9.584 5.337 ( 12.878 7.435 -9.875) 17.851 6.024 ( 0.926 0.535 -12.110) 12.157 6.047 ( 17.402 10.047 4.945) 20.694 6.691 ( 8.959 5.173 3.912) 11.060 7.564 ( 1.520 0.878 10.338) 10.486 7.591 ( 0.519 0.300 19.188) 19.197 7.847 ( 12.585 7.266 3.580) 14.966 7.906 ( 9.570 5.525 6.572) 12.857 8.057 ( 21.455 12.387 -18.600) 30.979 8.276 ( 19.786 11.423 3.967) 23.188 9.166 ( -5.974 -3.449 -2.033) 7.192 9.453 ( -0.077 -0.044 -1.612) 1.614 9.541 ( 3.867 2.233 -5.109) 6.786 10.766 ( -3.694 -2.133 -15.230) 15.816 10.910 ( -3.054 -1.763 -13.419) 13.875 11.571 ( -10.822 -6.248 8.970) 15.382 11.807 ( -6.534 -3.773 4.849) 8.969 12.349 ( 3.023 1.745 -3.945) 5.268 12.862 ( 6.714 3.876 4.733) 9.083 13.072 ( 2.453 1.416 -4.454) 5.279 15.339 ( -3.715 -2.145 1.382) 4.507 16.076 ( -1.003 -0.579 -24.950) 24.977 17.082 ( -23.529 -13.584 30.168) 40.598 17.545 ( 1.801 1.040 -2.377) 3.158 18.249 ( 14.408 8.319 -4.899) 17.344 18.916 ( -0.539 -0.311 0.838) 1.044 21.500 ( 10.513 6.070 -0.020) 12.140 23.357 ( -0.629 -0.363 -6.263) 6.305 24.011 ( -6.751 -3.898 5.159) 9.348 ======================= Grid point 112 (18/80) ======================= q-point: ( 0.30 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( 17.892 10.330 8.809) 22.459 1.955 ( 17.604 10.164 10.190) 22.739 2.694 ( -2.938 -1.696 -0.261) 3.402 2.730 ( -0.607 -0.350 -7.664) 7.696 2.932 ( -2.179 -1.258 3.448) 4.268 3.019 ( -1.832 -1.058 5.583) 5.970 3.079 ( -3.342 -1.930 1.049) 3.999 3.239 ( -5.790 -3.343 2.054) 6.994 3.299 ( 24.326 14.045 7.357) 29.037 3.827 ( -0.887 -0.512 -3.189) 3.349 3.878 ( -1.332 -0.769 -1.700) 2.293 4.201 ( 0.382 0.221 -5.719) 5.736 4.771 ( 2.522 1.456 0.032) 2.912 4.857 ( 2.869 1.657 -1.068) 3.481 5.011 ( -1.958 -1.131 10.855) 11.088 5.248 ( 18.856 10.886 -15.268) 26.593 5.552 ( 4.716 2.723 -4.104) 6.819 6.143 ( 8.958 5.172 -9.660) 14.153 6.423 ( 14.079 8.129 -2.813) 16.499 6.906 ( 9.363 5.406 3.872) 11.484 7.546 ( -3.458 -1.997 17.902) 18.342 7.686 ( 7.518 4.340 20.137) 21.928 8.119 ( 9.839 5.681 -3.584) 11.913 8.203 ( 15.777 9.109 3.208) 18.498 8.460 ( 12.052 6.958 -9.289) 16.732 8.698 ( 12.616 7.284 -2.714) 14.819 9.137 ( 4.600 2.656 -7.208) 8.953 9.557 ( 11.798 6.811 0.713) 13.642 9.634 ( 4.910 2.835 -8.616) 10.314 10.678 ( -3.910 -2.257 -15.071) 15.733 10.775 ( -8.259 -4.768 -11.465) 14.912 11.302 ( -12.487 -7.210 12.359) 18.991 11.600 ( -11.457 -6.615 4.916) 14.113 12.418 ( 3.004 1.734 -1.072) 3.631 12.983 ( 4.998 2.886 2.096) 6.140 13.192 ( 5.596 3.231 -7.294) 9.744 15.229 ( -5.536 -3.196 3.883) 7.480 15.933 ( -9.570 -5.525 -19.331) 22.267 16.616 ( -16.263 -9.389 24.844) 31.143 17.615 ( 4.211 2.431 -5.368) 7.243 18.642 ( 17.680 10.207 -4.837) 20.980 18.891 ( -1.674 -0.966 1.991) 2.775 21.698 ( 6.929 4.000 -0.134) 8.002 23.340 ( -0.931 -0.538 -4.502) 4.629 23.836 ( -8.016 -4.628 4.745) 10.402 ======================= Grid point 113 (19/80) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( 12.776 7.376 5.199) 15.641 2.300 ( 12.141 7.010 7.444) 15.873 2.633 ( -2.851 -1.646 1.663) 3.688 2.719 ( -0.488 -0.282 -5.257) 5.287 2.880 ( -2.564 -1.480 4.005) 4.980 2.916 ( -3.326 -1.920 1.565) 4.147 2.965 ( -5.651 -3.262 0.164) 6.527 3.088 ( -6.476 -3.739 0.324) 7.485 3.639 ( 2.127 1.228 6.521) 6.968 3.825 ( 0.727 0.420 -3.296) 3.402 4.015 ( 12.491 7.212 0.007) 14.423 4.287 ( 7.913 4.568 -8.216) 12.287 4.769 ( -3.436 -1.984 7.056) 8.095 4.878 ( -0.806 -0.465 0.716) 1.174 4.930 ( -3.124 -1.804 8.128) 8.892 5.567 ( -2.807 -1.621 1.044) 3.405 5.710 ( 19.655 11.348 -15.016) 27.213 6.371 ( 9.523 5.498 -4.381) 11.837 6.671 ( 7.228 4.173 -3.563) 9.075 7.092 ( 5.638 3.255 1.197) 6.619 7.406 ( -8.226 -4.750 19.377) 21.580 7.851 ( 1.950 1.126 7.593) 7.920 8.199 ( 0.783 0.452 7.241) 7.297 8.580 ( 14.341 8.280 -0.091) 16.560 8.767 ( 16.310 9.417 -19.648) 27.217 8.796 ( -0.727 -0.420 -1.833) 2.016 9.277 ( 4.010 2.315 -7.954) 9.204 9.811 ( 10.125 5.846 -6.323) 13.291 10.010 ( 23.869 13.781 0.786) 27.573 10.557 ( -9.910 -5.721 -7.936) 13.925 10.591 ( -3.348 -1.933 -12.940) 13.505 11.003 ( -12.610 -7.280 13.475) 19.839 11.281 ( -15.661 -9.042 4.885) 18.732 12.485 ( 2.688 1.552 1.723) 3.550 13.092 ( 3.929 2.268 -2.917) 5.394 13.291 ( 2.803 1.618 -4.871) 5.848 15.101 ( -5.058 -2.920 4.778) 7.546 15.699 ( -9.516 -5.494 -17.067) 20.298 16.343 ( -7.202 -4.158 19.597) 21.289 17.729 ( 5.340 3.083 -7.032) 9.353 18.840 ( -2.561 -1.478 3.172) 4.336 19.004 ( 12.559 7.251 -0.931) 14.532 21.824 ( 3.833 2.213 -3.158) 5.438 23.307 ( -2.122 -1.225 -1.748) 3.010 23.670 ( -5.421 -3.130 2.768) 6.844 ======================= Grid point 114 (20/80) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( -2.930 -1.692 1.727) 3.799 2.484 ( -3.760 -2.171 7.415) 8.593 2.553 ( 3.112 1.797 2.120) 4.172 2.740 ( 4.191 2.420 -1.187) 4.983 2.833 ( -1.621 -0.936 2.764) 3.338 2.862 ( -0.814 -0.470 -0.540) 1.084 2.915 ( 2.024 1.169 1.188) 2.622 2.989 ( -1.254 -0.724 -1.149) 1.849 3.627 ( -1.538 -0.888 5.717) 5.987 3.858 ( 2.073 1.197 -2.322) 3.335 4.216 ( 5.441 3.141 2.763) 6.863 4.513 ( 6.984 4.032 -3.734) 8.887 4.627 ( -7.731 -4.464 6.721) 11.174 4.833 ( -1.962 -1.133 -1.102) 2.519 4.877 ( -2.175 -1.256 2.474) 3.525 5.458 ( -5.402 -3.119 0.916) 6.304 6.128 ( 16.039 9.260 -10.118) 21.105 6.559 ( 6.824 3.940 1.208) 7.972 6.754 ( -0.254 -0.147 1.520) 1.548 7.051 ( -11.361 -6.559 0.019) 13.118 7.258 ( -2.449 -1.414 12.169) 12.493 7.635 ( -17.354 -10.020 -8.614) 21.812 8.333 ( 7.454 4.304 16.569) 18.671 8.589 ( -8.251 -4.764 -8.045) 12.470 8.986 ( 12.261 7.079 9.486) 17.041 9.144 ( 13.558 7.828 -18.931) 24.566 9.306 ( 0.622 0.359 -12.505) 12.526 9.972 ( 1.006 0.581 -3.793) 3.967 10.303 ( -8.438 -4.872 -12.102) 15.537 10.312 ( -12.423 -7.172 -2.708) 14.598 10.701 ( 18.799 10.854 2.427) 21.842 10.832 ( 1.318 0.761 11.019) 11.124 10.948 ( -10.332 -5.965 2.272) 12.144 12.541 ( 2.244 1.296 3.939) 4.715 13.139 ( -0.377 -0.217 -4.940) 4.959 13.322 ( 0.071 0.041 -3.838) 3.839 15.014 ( -2.216 -1.280 3.680) 4.483 15.540 ( -3.515 -2.029 -15.728) 16.243 16.283 ( 1.949 1.125 15.836) 15.995 17.838 ( 3.523 2.034 -6.036) 7.279 18.787 ( -1.701 -0.982 3.209) 3.763 19.184 ( 2.588 1.494 2.485) 3.887 21.862 ( -0.875 -0.505 -5.201) 5.299 23.241 ( -2.964 -1.711 -1.039) 3.576 23.621 ( 1.281 0.740 1.469) 2.085 ======================= Grid point 116 (21/80) ======================= q-point: (-0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( -14.572 -8.413 1.453) 16.889 2.238 ( -13.832 -7.986 6.464) 17.231 2.661 ( 1.924 1.111 2.803) 3.576 2.819 ( 2.514 1.452 -1.161) 3.127 2.862 ( 4.421 2.553 0.800) 5.167 2.915 ( 3.543 2.046 4.000) 5.722 3.006 ( 5.376 3.104 1.254) 6.333 3.025 ( 3.817 2.204 -2.073) 4.871 3.575 ( -3.648 -2.106 3.514) 5.486 3.915 ( 2.652 1.531 -0.332) 3.080 4.224 ( -6.812 -3.933 6.753) 10.367 4.448 ( -7.194 -4.153 -1.634) 8.466 4.482 ( -7.859 -4.537 0.232) 9.078 4.817 ( -3.016 -1.741 -0.030) 3.483 4.876 ( 6.032 3.483 3.779) 7.924 5.380 ( -0.987 -0.570 -7.165) 7.255 6.406 ( 5.648 3.261 1.714) 6.744 6.596 ( -16.235 -9.373 10.128) 21.307 6.701 ( 5.993 3.460 3.515) 7.761 6.765 ( -7.498 -4.329 -13.102) 15.704 7.151 ( -23.545 -13.594 -11.046) 29.346 7.196 ( -3.095 -1.787 6.218) 7.171 8.370 ( -9.972 -5.758 -3.021) 11.905 8.422 ( -0.654 -0.378 11.238) 11.263 9.189 ( 3.772 2.178 10.404) 11.279 9.249 ( 0.794 0.459 -6.942) 7.002 9.360 ( -5.713 -3.298 -0.453) 6.612 9.877 ( -23.007 -13.283 -5.878) 27.209 9.889 ( -6.150 -3.551 -3.254) 7.812 10.074 ( -2.274 -1.313 -20.789) 20.954 10.837 ( 0.125 0.072 -7.171) 7.173 11.029 ( 12.434 7.179 9.971) 17.481 11.169 ( 18.136 10.471 4.853) 21.496 12.594 ( 2.520 1.455 5.973) 6.644 13.060 ( -6.384 -3.686 -4.834) 8.815 13.298 ( -2.297 -1.326 -4.860) 5.537 15.006 ( 1.565 0.904 1.180) 2.158 15.553 ( 4.664 2.693 -14.325) 15.304 16.425 ( 9.972 5.757 14.082) 18.190 17.871 ( -0.829 -0.479 -2.245) 2.440 18.777 ( 0.952 0.549 1.392) 1.774 19.119 ( -8.017 -4.629 4.129) 10.136 21.771 ( -6.916 -3.993 -5.056) 9.452 23.209 ( 0.560 0.324 -4.166) 4.216 23.708 ( 5.603 3.235 2.980) 7.123 ======================= Grid point 117 (22/80) ======================= q-point: (-0.30 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( -18.910 -10.918 3.989) 22.196 1.869 ( -17.853 -10.307 9.601) 22.741 2.660 ( -0.517 -0.299 -1.826) 1.921 2.917 ( 3.522 2.033 0.884) 4.162 2.927 ( 1.503 0.868 -1.034) 2.020 2.998 ( 3.309 1.911 5.496) 6.694 3.124 ( 3.152 1.820 2.784) 4.582 3.130 ( 4.584 2.647 -0.467) 5.314 3.351 ( -17.754 -10.250 7.398) 21.795 3.969 ( 1.730 0.999 1.775) 2.672 4.011 ( -5.732 -3.310 3.184) 7.345 4.274 ( -8.665 -5.002 1.733) 10.154 4.315 ( -3.986 -2.301 -11.108) 12.024 4.742 ( -3.316 -1.914 -2.797) 4.741 5.023 ( 3.042 1.756 7.349) 8.145 5.374 ( 0.017 0.010 -12.366) 12.366 6.088 ( -24.252 -14.002 3.520) 28.224 6.304 ( -13.447 -7.763 3.393) 15.893 6.583 ( -23.417 -13.520 -19.225) 33.177 6.691 ( -2.799 -1.616 -1.953) 3.777 6.878 ( 9.160 5.288 11.298) 15.476 7.184 ( 3.353 1.936 1.145) 4.037 8.140 ( -9.918 -5.726 2.302) 11.682 8.319 ( -7.274 -4.200 8.883) 12.225 8.943 ( -25.707 -14.842 5.844) 30.254 8.984 ( -22.746 -13.133 7.668) 27.362 9.282 ( 1.691 0.976 -0.931) 2.163 9.534 ( -3.496 -2.018 -0.459) 4.063 9.735 ( -6.805 -3.929 -3.249) 8.503 10.229 ( 11.197 6.465 -30.583) 33.204 10.875 ( 2.353 1.358 -9.218) 9.610 11.325 ( 12.577 7.261 8.938) 17.053 11.522 ( 12.441 7.183 4.112) 14.943 12.663 ( 3.262 1.884 7.350) 8.259 12.863 ( -10.067 -5.812 -3.177) 12.050 13.209 ( -5.417 -3.127 -6.866) 9.288 15.079 ( 4.400 2.540 -1.628) 5.335 15.734 ( 10.128 5.847 -13.667) 17.987 16.726 ( 15.677 9.051 14.368) 23.111 17.810 ( -3.979 -2.297 1.586) 4.861 18.821 ( 2.430 1.403 -0.354) 2.828 18.837 ( -15.691 -9.059 3.938) 18.541 21.568 ( -9.935 -5.736 -4.000) 12.150 23.257 ( 2.995 1.729 -6.518) 7.379 23.858 ( 7.020 4.053 4.410) 9.227 ======================= Grid point 118 (23/80) ======================= q-point: (-0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( -21.026 -12.139 9.183) 25.957 1.431 ( -19.561 -11.293 16.750) 28.120 2.525 ( -32.236 -18.612 14.756) 40.042 2.704 ( -2.299 -1.327 -1.474) 3.037 2.938 ( -0.492 -0.284 -4.677) 4.711 3.004 ( -0.343 -0.198 0.410) 0.570 3.085 ( 2.495 1.440 7.416) 7.955 3.225 ( 3.567 2.059 2.503) 4.819 3.275 ( 4.417 2.550 3.409) 6.134 3.971 ( -1.762 -1.018 -5.566) 5.926 3.991 ( 0.340 0.196 2.089) 2.125 4.156 ( 0.788 0.455 7.382) 7.438 4.271 ( 0.081 0.047 -17.886) 17.887 4.664 ( -3.658 -2.112 -5.758) 7.141 4.913 ( -11.329 -6.541 -1.031) 13.123 5.341 ( -5.524 -3.189 -9.900) 11.776 5.517 ( -23.855 -13.773 -9.510) 29.141 5.952 ( -15.137 -8.740 14.561) 22.750 6.160 ( -10.643 -6.145 -16.161) 20.303 6.570 ( -6.711 -3.874 1.769) 7.948 7.143 ( 13.123 7.576 9.479) 17.873 7.321 ( 7.162 4.135 1.175) 8.353 7.915 ( -9.413 -5.435 5.540) 12.200 8.116 ( -11.251 -6.496 15.807) 20.460 8.287 ( -29.302 -16.917 -12.470) 36.059 8.406 ( -23.721 -13.695 6.994) 28.270 9.315 ( 1.290 0.745 2.150) 2.615 9.524 ( 0.433 0.250 1.868) 1.934 9.584 ( -6.141 -3.546 -2.976) 7.690 10.492 ( 11.053 6.382 -25.062) 28.125 10.921 ( 1.315 0.759 -10.495) 10.604 11.600 ( 11.181 6.455 6.956) 14.666 11.750 ( 7.528 4.346 4.108) 9.615 12.586 ( -11.044 -6.376 -5.768) 13.997 12.759 ( 0.840 0.485 9.572) 9.621 13.075 ( -3.976 -2.296 -4.814) 6.652 15.194 ( 5.228 3.019 -3.704) 7.083 15.955 ( 6.741 3.892 -17.318) 18.987 17.128 ( 18.543 10.706 15.301) 26.317 17.709 ( -4.403 -2.542 3.412) 6.123 18.446 ( -15.998 -9.237 5.640) 19.315 18.873 ( 1.902 1.098 -0.709) 2.308 21.340 ( -9.582 -5.532 -3.349) 11.560 23.324 ( 2.513 1.451 -7.127) 7.695 24.015 ( 6.305 3.640 4.857) 8.752 ======================= Grid point 119 (24/80) ======================= q-point: (-0.10 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -17.790 -10.271 19.807) 28.536 0.994 ( -17.914 -10.343 25.971) 33.202 1.660 ( -35.245 -20.349 36.823) 54.884 2.761 ( 4.085 2.358 -7.932) 9.228 2.908 ( -2.029 -1.172 -8.078) 8.411 2.976 ( -1.924 -1.111 -1.035) 2.451 3.141 ( 2.220 1.282 8.617) 8.990 3.297 ( 2.711 1.565 4.822) 5.749 3.354 ( 1.772 1.023 5.029) 5.430 3.917 ( -0.790 -0.456 -1.571) 1.816 3.990 ( -0.507 -0.293 2.587) 2.652 4.282 ( 8.276 4.778 6.758) 11.704 4.313 ( 3.434 1.983 -22.368) 22.717 4.555 ( -6.198 -3.578 -12.115) 14.070 4.609 ( -12.518 -7.227 -11.098) 18.224 5.070 ( -12.627 -7.290 -11.794) 18.753 5.123 ( -10.423 -6.018 -8.103) 14.509 5.663 ( -9.117 -5.264 21.370) 23.822 6.074 ( 0.376 0.217 -13.953) 13.960 6.429 ( -4.531 -2.616 0.865) 5.303 7.334 ( -29.937 -17.284 -19.601) 39.738 7.474 ( 5.253 3.033 1.813) 6.330 7.512 ( -3.359 -1.940 2.702) 4.727 7.728 ( -5.822 -3.362 6.718) 9.504 7.934 ( -9.257 -5.345 11.356) 15.596 7.961 ( -14.248 -8.226 11.124) 19.860 9.370 ( 3.908 2.256 4.838) 6.615 9.465 ( -3.373 -1.948 -2.357) 4.553 9.527 ( -0.222 -0.128 1.251) 1.277 10.737 ( 10.121 5.843 -17.006) 20.635 10.931 ( -0.441 -0.255 -11.920) 11.931 11.828 ( 8.016 4.628 5.152) 10.593 11.879 ( 3.785 2.185 4.329) 6.151 12.338 ( -9.571 -5.526 -5.700) 12.435 12.600 ( -13.515 -7.803 -5.832) 16.660 13.193 ( 14.082 8.130 13.233) 20.965 15.306 ( 4.188 2.418 -4.423) 6.553 15.881 ( -17.357 -10.021 -25.520) 32.449 17.487 ( 8.141 4.700 5.401) 10.841 17.618 ( -3.343 -1.930 3.525) 5.227 18.342 ( 15.906 9.183 22.657) 29.166 18.905 ( 0.869 0.502 -0.392) 1.078 21.091 ( -14.162 -8.176 -6.592) 17.631 23.366 ( 1.073 0.619 -7.228) 7.333 24.138 ( 4.181 2.414 4.703) 6.740 ======================= Grid point 121 (25/80) ======================= q-point: ( 0.10 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 16.851 18.083 14.722) 28.770 1.338 ( 14.446 20.010 16.404) 29.634 2.254 ( 18.080 39.671 22.159) 48.905 2.719 ( -0.001 -3.253 -5.870) 6.711 2.870 ( -4.822 2.067 -5.299) 7.457 3.015 ( 0.150 -0.272 1.042) 1.088 3.111 ( 0.204 -1.621 4.500) 4.787 3.230 ( -3.228 -4.021 4.043) 6.553 3.332 ( 0.250 -3.713 4.238) 5.640 3.924 ( -2.111 2.168 -4.639) 5.539 3.939 ( -3.918 1.553 2.209) 4.759 4.233 ( 1.877 -5.988 4.352) 7.637 4.416 ( 14.672 -2.229 -19.913) 24.834 4.684 ( 4.354 6.034 -5.960) 9.534 4.775 ( 3.181 13.408 -6.846) 15.387 5.199 ( -4.439 10.939 0.897) 11.839 5.305 ( 5.099 18.994 -12.689) 23.405 5.892 ( 10.384 10.629 9.043) 17.394 6.061 ( -0.729 6.224 -12.622) 14.092 6.627 ( 11.089 8.751 4.326) 14.774 7.353 ( 6.140 -14.873 11.523) 19.791 7.504 ( 9.458 -3.412 -0.342) 10.061 7.842 ( 5.053 5.962 3.271) 8.472 7.896 ( 3.103 30.522 -4.918) 31.071 8.042 ( -0.847 16.327 12.636) 20.663 8.192 ( 7.994 21.552 -0.432) 22.991 9.284 ( -6.136 -0.474 1.101) 6.252 9.464 ( -2.892 -0.041 0.137) 2.896 9.544 ( 1.348 5.626 -4.125) 7.105 10.673 ( 4.295 -12.170 -18.530) 22.582 10.927 ( -0.803 -1.201 -11.852) 11.940 11.661 ( -6.968 -9.306 7.147) 13.647 11.803 ( -2.260 -7.930 4.104) 9.211 12.437 ( -2.116 12.140 -4.909) 13.264 12.786 ( 5.874 4.970 3.349) 8.392 13.059 ( -0.632 -1.643 0.252) 1.778 15.292 ( 2.670 -6.930 -1.772) 7.635 16.031 ( 3.563 -1.138 -23.298) 23.596 17.225 ( -12.754 -20.752 18.781) 30.758 17.622 ( -4.259 5.348 5.441) 8.738 18.251 ( -0.489 14.784 1.851) 14.907 18.904 ( 0.772 -1.477 0.225) 1.682 21.361 ( 12.118 8.044 -2.449) 14.749 23.350 ( 0.066 -1.817 -6.887) 7.123 24.052 ( -3.565 -5.977 4.995) 8.567 ======================= Grid point 122 (26/80) ======================= q-point: ( 0.20 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 16.584 13.440 12.342) 24.657 1.809 ( 16.053 17.192 8.452) 24.994 2.679 ( 0.390 -2.252 -3.886) 4.508 2.805 ( -4.543 2.178 -4.606) 6.826 2.926 ( 10.482 12.917 9.579) 19.196 2.982 ( 0.962 2.066 4.058) 4.654 3.101 ( -1.516 -2.206 2.640) 3.760 3.163 ( 4.140 5.137 3.534) 7.484 3.277 ( -1.713 -3.187 3.669) 5.153 3.860 ( -4.281 -1.068 -3.947) 5.920 3.917 ( -2.090 1.804 0.126) 2.764 4.216 ( -0.172 0.846 -2.430) 2.578 4.715 ( 16.705 0.492 -10.806) 19.902 4.785 ( 0.898 5.858 -2.091) 6.284 4.991 ( 11.088 6.993 -6.829) 14.781 5.191 ( -7.947 8.886 10.992) 16.215 5.519 ( 2.794 7.023 -6.000) 9.651 6.101 ( 5.839 10.552 -13.261) 17.924 6.305 ( 11.611 14.452 -2.770) 18.744 6.931 ( 8.074 16.963 7.324) 20.163 7.345 ( 7.913 -12.026 15.170) 20.914 7.714 ( 14.352 1.566 -1.682) 14.535 7.903 ( -1.126 7.947 12.325) 14.708 8.241 ( 7.502 16.510 -6.733) 19.343 8.336 ( 14.148 16.936 7.992) 23.470 8.543 ( 7.687 11.948 -1.472) 14.283 9.235 ( -3.072 11.295 -5.697) 13.018 9.447 ( 2.968 -0.201 -0.932) 3.118 9.632 ( 2.123 6.294 -6.660) 9.406 10.613 ( 2.673 -11.671 -16.997) 20.791 10.847 ( -5.404 -4.660 -10.582) 12.763 11.421 ( -9.865 -9.104 10.345) 16.948 11.636 ( -5.627 -12.047 4.395) 14.004 12.509 ( -3.472 12.215 -2.781) 13.000 12.896 ( 6.221 -0.508 5.495) 8.316 13.134 ( 4.650 4.294 -8.050) 10.240 15.235 ( -1.054 -7.047 2.006) 7.403 15.982 ( -2.824 -8.141 -19.219) 21.062 16.767 ( -15.722 -16.428 20.459) 30.588 17.625 ( -1.333 5.850 2.175) 6.382 18.521 ( 10.161 15.512 -4.891) 19.178 18.896 ( -0.097 -0.858 1.352) 1.604 21.617 ( 8.920 6.507 -0.639) 11.060 23.333 ( 0.218 -1.947 -5.790) 6.112 23.902 ( -6.086 -6.785 4.992) 10.392 ======================= Grid point 123 (27/80) ======================= q-point: ( 0.30 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 14.572 9.219 8.332) 19.151 2.204 ( 11.769 13.006 6.004) 18.539 2.655 ( -1.143 -0.958 0.346) 1.531 2.764 ( -2.974 2.661 -5.769) 7.015 2.903 ( -2.379 -2.307 3.806) 5.047 2.935 ( -3.448 -5.683 2.026) 6.949 3.022 ( -4.543 -3.483 0.827) 5.783 3.149 ( -4.701 -4.911 2.580) 7.271 3.557 ( 7.968 3.980 4.257) 9.871 3.839 ( 3.740 6.441 -1.006) 7.516 3.927 ( 2.231 4.861 -0.619) 5.384 4.260 ( 1.835 5.812 -6.841) 9.163 4.820 ( -0.863 2.806 0.276) 2.948 4.903 ( 1.610 4.800 1.646) 5.324 5.093 ( -11.563 8.002 13.233) 19.309 5.358 ( 22.305 0.818 -8.469) 23.873 5.575 ( 2.694 -0.405 -3.154) 4.168 6.318 ( 5.221 10.625 -9.137) 14.955 6.630 ( 9.159 11.650 -5.734) 15.889 7.187 ( -1.519 18.951 4.660) 19.575 7.362 ( 5.290 -7.476 14.620) 17.252 7.907 ( 1.023 10.202 9.467) 13.955 8.092 ( 14.921 0.825 0.864) 14.968 8.448 ( -0.227 2.807 -0.899) 2.957 8.594 ( 6.103 6.886 -4.256) 10.138 8.822 ( 12.261 12.472 -4.784) 18.132 9.357 ( -0.453 14.969 -6.435) 16.300 9.621 ( 12.704 2.193 -5.628) 14.067 9.825 ( 12.822 13.174 -1.026) 18.413 10.538 ( 1.526 -10.457 -15.926) 19.113 10.661 ( -8.402 -6.773 -7.498) 13.141 11.139 ( -11.790 -9.334 12.345) 19.456 11.362 ( -9.776 -16.099 5.215) 19.544 12.564 ( -3.619 10.998 -0.283) 11.581 13.011 ( 6.798 0.109 -0.740) 6.839 13.243 ( 3.937 1.538 -5.937) 7.288 15.131 ( -3.026 -5.752 4.168) 7.721 15.808 ( -7.979 -5.998 -16.963) 19.682 16.403 ( -9.206 -11.741 16.650) 22.357 17.696 ( 2.659 5.648 -1.195) 6.356 18.763 ( 5.478 -4.111 1.237) 6.960 18.957 ( 5.117 11.596 -0.760) 12.698 21.800 ( 4.639 6.545 -2.607) 8.435 23.317 ( -0.275 -1.457 -3.679) 3.967 23.722 ( -6.182 -6.626 3.886) 9.860 ======================= Grid point 124 (28/80) ======================= q-point: ( 0.40 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( 8.645 4.887 4.785) 11.023 2.462 ( 5.165 6.911 5.029) 9.987 2.597 ( -4.715 -1.743 2.658) 5.686 2.748 ( -1.650 2.934 -3.686) 4.992 2.821 ( 0.054 -3.822 2.888) 4.791 2.889 ( 0.202 -0.532 1.127) 1.262 2.903 ( -4.079 -2.451 0.079) 4.759 3.023 ( -4.392 -2.604 0.685) 5.152 3.570 ( 2.621 -7.064 2.982) 8.103 3.895 ( -2.390 5.455 -0.164) 5.957 4.150 ( 8.440 5.945 1.343) 10.410 4.407 ( 7.029 4.781 -4.305) 9.529 4.805 ( -6.356 5.619 2.457) 8.832 4.886 ( -7.776 3.928 4.564) 9.835 4.997 ( -6.096 5.752 4.881) 9.699 5.465 ( -0.987 -6.554 2.004) 6.925 5.870 ( 21.772 5.652 -9.011) 24.231 6.459 ( 4.256 -0.291 1.118) 4.410 6.810 ( 0.236 7.276 -2.872) 7.826 7.185 ( -7.989 0.416 0.603) 8.022 7.418 ( -5.198 15.832 6.693) 17.958 7.908 ( -14.612 3.228 -1.020) 14.999 8.237 ( 6.543 1.166 5.002) 8.318 8.549 ( 10.185 -6.137 -1.855) 12.035 8.696 ( 6.310 -2.175 2.658) 7.184 9.169 ( 8.550 21.989 -12.719) 26.803 9.438 ( -6.067 10.724 -10.442) 16.151 9.889 ( 11.935 2.452 -4.438) 12.968 10.230 ( 12.927 4.737 -2.467) 13.987 10.418 ( -5.419 -7.018 -6.961) 11.272 10.518 ( 3.847 -4.225 -5.069) 7.639 10.872 ( -7.148 -5.218 12.096) 14.988 10.998 ( -10.389 -18.120 5.689) 21.648 12.606 ( -3.109 9.191 1.689) 9.848 13.108 ( 3.741 -0.414 -4.082) 5.552 13.294 ( 1.948 -1.545 -4.209) 4.888 15.034 ( -2.461 -3.247 4.217) 5.864 15.628 ( -7.421 -1.111 -15.566) 17.280 16.230 ( 0.320 -7.232 13.012) 14.890 17.810 ( 3.377 5.224 -2.640) 6.757 18.731 ( 1.804 -8.982 4.369) 10.150 19.168 ( 4.187 7.782 0.704) 8.865 21.902 ( -0.201 5.473 -5.101) 7.484 23.282 ( -2.698 -0.898 -1.176) 3.077 23.597 ( -0.726 -4.144 1.554) 4.485 ======================= Grid point 125 (29/80) ======================= q-point: (-0.50 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( -11.391 -5.520 2.767) 12.957 2.426 ( -10.732 -1.540 4.352) 11.683 2.621 ( 4.593 3.167 3.314) 6.489 2.803 ( 0.138 -1.641 0.651) 1.771 2.818 ( 3.818 3.936 0.216) 5.487 2.886 ( 2.669 2.686 0.894) 3.891 2.942 ( 4.960 1.801 2.391) 5.794 2.975 ( 1.023 -1.028 -1.673) 2.214 3.558 ( 2.722 -5.154 3.141) 6.621 3.905 ( -0.991 2.550 -0.877) 2.872 4.285 ( 0.150 2.870 6.044) 6.693 4.472 ( 0.599 -6.250 -1.276) 6.406 4.672 ( -14.607 7.652 4.013) 16.971 4.852 ( -0.952 3.776 -1.225) 4.083 4.952 ( -6.619 6.193 1.823) 9.246 5.376 ( -1.480 -3.446 -2.374) 4.438 6.267 ( 16.007 5.076 -3.934) 17.247 6.424 ( 2.311 -19.540 14.653) 24.533 6.803 ( -7.260 5.734 -2.854) 9.681 7.005 ( -13.296 2.988 -12.216) 18.302 7.446 ( -11.570 18.587 4.500) 22.352 7.542 ( -26.181 0.338 -3.981) 26.485 8.334 ( 3.940 -9.247 -5.626) 11.519 8.518 ( -5.776 5.167 11.845) 14.155 8.867 ( 14.889 -10.200 3.848) 18.454 9.393 ( -6.584 4.141 -9.300) 12.124 9.498 ( 1.079 18.492 -6.906) 19.769 9.940 ( -3.564 -3.952 -6.104) 8.098 10.028 ( -11.937 -15.288 -8.752) 21.279 10.235 ( -16.924 -4.660 -4.134) 18.034 10.752 ( 6.068 -8.876 -4.654) 11.716 10.801 ( 16.955 -0.190 7.457) 18.523 10.969 ( 14.008 7.775 9.819) 18.791 12.644 ( -2.273 8.110 3.291) 9.043 13.103 ( -2.638 -3.363 -4.583) 6.266 13.290 ( 0.528 -2.987 -4.414) 5.356 14.994 ( 0.263 -0.359 2.723) 2.759 15.562 ( -1.350 4.091 -14.510) 15.136 16.266 ( 9.416 -2.896 10.943) 14.724 17.884 ( -0.074 2.379 -0.547) 2.442 18.693 ( 4.106 -7.646 3.391) 9.317 19.212 ( -4.477 1.013 2.727) 5.339 21.887 ( -6.478 2.655 -5.736) 9.051 23.228 ( -2.132 0.508 -2.543) 3.357 23.622 ( 5.627 -0.675 1.894) 5.975 ======================= Grid point 126 (30/80) ======================= q-point: (-0.40 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( -16.934 -5.854 5.412) 18.716 2.143 ( -18.790 -2.013 4.776) 19.491 2.666 ( -0.340 -0.276 0.826) 0.935 2.856 ( 4.512 1.497 -0.810) 4.823 2.893 ( 3.055 0.583 2.115) 3.761 2.969 ( 2.990 1.966 1.469) 3.868 3.027 ( 5.203 -0.262 0.227) 5.215 3.081 ( 6.693 3.355 2.094) 7.774 3.519 ( -6.156 -2.650 2.850) 7.283 3.911 ( 1.420 -2.222 -0.086) 2.638 4.137 ( -11.712 -5.527 7.806) 15.121 4.359 ( -6.317 -4.659 -2.340) 8.190 4.509 ( -13.200 9.349 -5.254) 17.007 4.847 ( -5.999 2.866 0.091) 6.649 4.970 ( 3.832 4.904 5.941) 8.604 5.360 ( 0.756 -0.466 -9.273) 9.316 6.129 ( -6.889 -26.852 18.999) 33.608 6.440 ( -4.490 -2.220 -7.886) 9.342 6.682 ( -8.524 -4.311 -11.248) 14.757 6.887 ( -3.473 10.595 -7.793) 13.604 7.084 ( -27.505 6.734 5.254) 28.800 7.413 ( -12.761 19.013 1.043) 22.922 8.198 ( -5.218 -9.903 -0.616) 11.210 8.461 ( -9.280 4.685 7.546) 12.845 8.927 ( 5.240 -16.678 7.644) 19.080 9.172 ( -18.735 -16.947 4.313) 25.628 9.424 ( -9.059 4.189 -2.905) 10.395 9.691 ( -19.181 -4.213 -0.987) 19.663 9.818 ( -6.799 -3.217 -3.559) 8.321 10.125 ( 8.739 7.165 -26.464) 28.776 10.793 ( 6.588 -3.370 -7.802) 10.753 11.137 ( 16.155 4.023 9.023) 18.936 11.323 ( 16.700 4.566 5.632) 18.206 12.693 ( -1.162 7.591 4.814) 9.063 12.955 ( -7.802 -6.975 -3.448) 11.019 13.246 ( -2.452 -3.149 -6.206) 7.379 15.038 ( 3.480 2.409 0.756) 4.299 15.663 ( 5.776 7.473 -14.005) 16.892 16.482 ( 16.642 0.025 11.209) 20.065 17.848 ( -3.563 -2.414 3.495) 5.543 18.717 ( 4.746 -5.067 0.590) 6.967 19.047 ( -12.479 -2.534 2.869) 13.053 21.740 ( -11.595 0.701 -4.670) 12.519 23.237 ( 1.353 2.280 -5.454) 6.065 23.750 ( 8.280 1.010 3.757) 9.148 ======================= Grid point 127 (31/80) ======================= q-point: (-0.30 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( -21.353 -2.180 9.660) 23.538 1.756 ( -23.490 -0.997 8.463) 24.988 2.659 ( 0.005 0.378 -3.395) 3.416 2.894 ( 1.406 -3.023 -2.888) 4.411 2.937 ( -8.173 -1.936 6.203) 10.442 3.009 ( -1.663 -1.855 3.956) 4.675 3.094 ( -1.304 -0.323 5.629) 5.787 3.169 ( -3.551 -0.827 2.389) 4.359 3.250 ( -1.144 1.273 4.626) 4.932 3.929 ( 3.879 -3.117 -3.025) 5.823 3.980 ( -1.925 -2.736 3.474) 4.823 4.213 ( -5.416 -0.286 0.204) 5.427 4.416 ( -9.513 11.776 -14.270) 20.804 4.770 ( -6.082 3.393 -2.374) 7.358 4.990 ( -4.542 -4.078 3.110) 6.851 5.362 ( -1.262 -2.366 -7.736) 8.188 5.709 ( -13.253 -18.826 5.483) 23.667 6.145 ( -17.626 -5.183 -7.534) 19.856 6.364 ( -17.874 -8.287 -12.138) 23.141 6.810 ( -16.682 10.430 7.520) 21.063 7.069 ( 7.074 13.222 7.712) 16.862 7.425 ( -6.096 16.753 -1.292) 17.874 8.002 ( -7.307 -6.429 5.290) 11.077 8.287 ( -13.299 0.833 8.854) 15.999 8.525 ( -21.783 -23.796 0.304) 32.262 8.696 ( -20.614 -12.408 6.485) 24.919 9.325 ( -5.360 0.476 -2.015) 5.746 9.478 ( -0.295 -4.588 -0.467) 4.621 9.672 ( -6.652 -2.481 -4.826) 8.585 10.404 ( 10.268 10.926 -23.678) 28.026 10.876 ( 4.752 -0.769 -9.698) 10.827 11.430 ( 13.634 2.993 8.725) 16.461 11.608 ( 12.463 1.935 4.212) 13.297 12.691 ( -8.806 -6.096 -4.638) 11.672 12.781 ( -1.139 3.625 8.940) 9.714 13.141 ( -5.862 -2.637 -7.857) 10.151 15.152 ( 5.102 4.640 -0.992) 6.968 15.877 ( 8.744 7.494 -15.652) 19.432 16.821 ( 21.608 0.493 14.310) 25.921 17.738 ( -3.918 -5.320 5.600) 8.661 18.608 ( -13.191 -9.267 -0.659) 16.135 18.879 ( -1.669 1.594 0.978) 2.507 21.536 ( -12.719 2.348 -2.851) 13.244 23.298 ( 2.429 2.164 -6.654) 7.406 23.910 ( 8.496 1.099 4.783) 9.811 ======================= Grid point 132 (32/80) ======================= q-point: ( 0.20 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 10.578 13.816 8.642) 19.428 2.146 ( 11.332 15.800 4.531) 19.965 2.660 ( -0.092 0.261 -0.160) 0.320 2.843 ( -2.671 1.389 -3.993) 5.000 2.906 ( -2.277 -5.267 4.281) 7.159 2.951 ( -4.074 -3.395 -0.234) 5.309 3.042 ( -1.616 -3.581 1.983) 4.401 3.141 ( -1.231 -6.531 4.027) 7.771 3.496 ( 4.977 6.994 2.652) 8.984 3.856 ( 0.130 4.864 -1.117) 4.992 4.006 ( -2.530 8.060 4.330) 9.493 4.303 ( 1.197 6.526 -4.528) 8.032 4.768 ( 17.341 4.716 -6.036) 18.958 4.878 ( 2.161 3.364 -1.044) 4.133 5.070 ( 8.924 1.279 3.623) 9.716 5.354 ( -2.831 3.459 -0.945) 4.569 5.641 ( -13.087 10.556 11.260) 20.236 6.377 ( 1.642 10.645 -10.864) 15.298 6.605 ( 7.508 15.294 -10.243) 19.880 7.137 ( 10.744 -6.493 4.219) 13.244 7.280 ( 17.514 16.480 8.935) 25.655 7.763 ( 17.628 4.346 -3.315) 18.456 8.046 ( -1.018 5.200 1.790) 5.593 8.577 ( -10.672 11.125 5.834) 16.483 8.628 ( 19.337 11.063 2.210) 22.387 8.790 ( -8.790 19.093 2.214) 21.136 9.461 ( 1.643 3.568 -3.990) 5.599 9.587 ( 4.634 19.947 -4.472) 20.961 9.780 ( 5.157 8.854 -3.117) 10.710 10.340 ( 5.345 -14.984 -18.811) 24.636 10.728 ( -7.539 -6.988 -7.514) 12.733 11.189 ( -7.609 -14.635 9.821) 19.198 11.361 ( -8.431 -14.786 5.738) 17.962 12.771 ( -4.435 12.844 -2.862) 13.886 12.866 ( 8.103 -1.975 2.939) 8.843 13.210 ( 1.698 2.733 -6.815) 7.536 15.095 ( -0.308 -6.210 2.390) 6.661 15.802 ( 0.556 -8.573 -15.140) 17.407 16.447 ( -11.708 -15.110 9.989) 21.568 17.763 ( -1.659 7.707 6.984) 10.532 18.667 ( 0.062 -2.818 -0.016) 2.819 19.000 ( 4.081 11.899 0.521) 12.590 21.774 ( 7.371 8.890 -3.654) 12.113 23.287 ( 1.326 -2.330 -5.369) 6.002 23.751 ( -5.526 -7.969 4.204) 10.570 ======================= Grid point 133 (33/80) ======================= q-point: ( 0.30 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( 9.713 8.876 6.175) 14.534 2.440 ( 7.239 9.946 3.392) 12.761 2.655 ( -2.233 0.502 2.364) 3.290 2.775 ( -2.444 -7.334 1.919) 7.965 2.828 ( -3.023 2.843 -4.344) 6.007 2.882 ( -0.665 -1.766 1.750) 2.573 2.954 ( -3.966 -2.701 1.072) 4.917 3.061 ( -2.318 -3.327 3.206) 5.169 3.453 ( -0.745 -9.743 -0.598) 9.790 4.026 ( -1.263 6.186 2.825) 6.917 4.052 ( 5.875 8.801 0.803) 10.612 4.387 ( 1.629 3.953 -1.097) 4.414 4.899 ( -0.277 5.744 -2.975) 6.475 5.026 ( 2.757 6.309 3.448) 7.700 5.244 ( -4.813 2.337 6.613) 8.507 5.377 ( 4.154 6.379 5.740) 9.534 5.600 ( 7.158 4.207 -2.100) 8.564 6.400 ( -0.804 -6.594 1.999) 6.937 6.862 ( 4.503 12.133 -9.941) 16.319 7.269 ( 3.795 4.614 -4.736) 7.623 7.655 ( 3.396 20.054 9.422) 22.416 8.018 ( 4.684 1.021 -4.450) 6.541 8.133 ( 9.692 -0.101 -7.261) 12.111 8.402 ( -9.251 -2.851 4.094) 10.510 8.822 ( -9.299 17.873 8.083) 21.708 9.146 ( 21.082 15.715 -3.885) 26.580 9.604 ( 6.037 8.993 -6.092) 12.427 9.712 ( -0.539 7.079 -13.719) 15.447 10.110 ( 12.164 15.310 5.767) 20.387 10.293 ( 5.836 -13.690 -15.497) 21.485 10.504 ( -7.924 -8.836 -2.616) 12.154 10.882 ( -7.302 -18.101 7.747) 21.000 11.034 ( -12.127 -14.006 9.535) 20.836 12.795 ( -5.816 10.848 -0.469) 12.318 13.002 ( 7.819 -0.428 -2.632) 8.262 13.243 ( 1.347 -1.630 -5.040) 5.465 15.029 ( -1.147 -3.862 3.815) 5.548 15.723 ( -3.430 -1.876 -13.857) 14.398 16.156 ( -4.783 -12.413 5.487) 14.390 17.846 ( 1.029 9.282 5.631) 10.905 18.590 ( 0.594 -11.565 4.621) 12.468 19.192 ( 3.797 9.898 0.031) 10.601 21.951 ( 2.960 7.766 -5.493) 9.962 23.295 ( 0.825 -0.300 -3.165) 3.285 23.580 ( -4.333 -7.216 2.410) 8.755 ======================= Grid point 134 (34/80) ======================= q-point: ( 0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( -2.963 1.320 1.678) 3.652 2.518 ( -1.970 0.938 6.639) 6.988 2.607 ( 0.103 2.527 1.086) 2.753 2.741 ( 3.252 -3.972 2.047) 5.527 2.813 ( 0.200 1.689 -0.431) 1.755 2.875 ( 0.374 -0.988 1.733) 2.029 2.916 ( 0.428 4.144 0.933) 4.269 2.992 ( -3.318 0.162 -0.369) 3.342 3.393 ( 5.862 -9.794 0.772) 11.440 4.011 ( -5.583 5.844 1.702) 8.260 4.252 ( 7.524 4.121 4.328) 9.608 4.393 ( 0.255 -5.928 1.079) 6.031 4.952 ( -3.304 7.478 -4.086) 9.139 5.054 ( -11.564 10.537 5.721) 16.658 5.113 ( -7.152 4.958 4.428) 9.764 5.389 ( -3.220 1.301 0.605) 3.525 5.969 ( 21.762 4.296 -1.012) 22.205 6.233 ( -2.195 -19.799 11.902) 23.205 6.982 ( -3.471 9.275 -9.802) 13.934 7.278 ( -11.212 8.763 -10.593) 17.740 7.818 ( -5.908 17.513 5.373) 19.248 7.982 ( -17.908 4.653 -1.428) 18.558 8.097 ( 6.856 -12.447 -10.764) 17.827 8.475 ( 14.435 -5.055 -0.817) 15.317 8.817 ( -11.022 17.580 15.836) 26.102 9.579 ( -9.785 3.461 -14.030) 17.452 9.607 ( 9.810 17.976 -9.302) 22.492 9.897 ( 6.143 -1.899 -8.159) 10.388 10.090 ( -12.714 -15.573 -5.142) 20.751 10.390 ( 1.360 3.321 0.449) 3.617 10.420 ( 14.984 -6.042 -2.664) 16.374 10.638 ( -5.919 -15.330 8.582) 18.539 10.815 ( 7.164 -0.926 11.705) 13.755 12.803 ( -4.696 9.484 0.245) 10.586 13.087 ( 1.483 -1.487 -4.096) 4.603 13.231 ( 1.657 -4.198 -4.317) 6.245 14.989 ( -0.386 -1.124 3.573) 3.766 15.660 ( -4.482 4.065 -12.699) 14.067 16.063 ( 6.434 -8.869 3.005) 11.361 17.945 ( -1.457 7.963 4.939) 9.482 18.504 ( 5.129 -12.520 6.403) 14.968 19.289 ( -1.311 4.013 1.004) 4.339 22.017 ( -3.131 5.090 -6.563) 8.876 23.284 ( -2.944 1.275 -1.648) 3.606 23.510 ( 3.860 -4.331 0.685) 5.842 ======================= Grid point 136 (35/80) ======================= q-point: (-0.50 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( -13.534 -1.709 5.122) 14.572 2.418 ( -12.762 0.571 2.944) 13.110 2.665 ( 0.830 1.155 2.642) 3.000 2.773 ( 5.766 -1.169 1.497) 6.071 2.864 ( 1.400 1.038 1.350) 2.205 2.903 ( 3.564 -2.310 -2.716) 5.041 2.969 ( 2.447 0.400 -0.106) 2.482 3.011 ( 3.896 4.737 4.133) 7.396 3.454 ( 8.170 -4.014 0.020) 9.103 3.958 ( -5.861 3.164 -0.062) 6.661 4.227 ( -6.454 -9.086 6.072) 12.691 4.395 ( 0.093 -0.321 0.633) 0.716 4.896 ( -15.212 10.815 0.663) 18.676 4.923 ( -4.412 3.608 -1.141) 5.813 5.084 ( -5.983 7.350 3.314) 10.040 5.368 ( -1.342 2.545 -4.439) 5.290 5.932 ( -3.223 -26.184 16.579) 31.158 6.344 ( 13.045 3.083 0.909) 13.435 6.890 ( -13.401 0.587 -11.959) 17.971 7.137 ( -12.044 9.604 -12.072) 19.571 7.621 ( -24.304 6.656 7.524) 26.298 7.850 ( -13.392 17.327 -2.229) 22.012 8.106 ( 4.702 -9.713 -7.341) 13.051 8.615 ( 9.538 -9.838 -0.113) 13.703 8.786 ( -12.908 15.249 13.555) 24.143 9.274 ( -15.410 -18.986 2.109) 24.544 9.633 ( -15.086 -4.520 -8.776) 18.028 9.859 ( -4.821 -5.557 -10.825) 13.089 9.967 ( 2.951 12.826 -10.777) 17.011 10.153 ( -15.012 -1.875 -0.626) 15.142 10.585 ( 11.232 -6.137 -4.165) 13.460 10.826 ( 22.814 2.194 6.038) 23.702 11.064 ( 16.216 1.359 9.862) 19.028 12.827 ( -3.347 9.177 0.973) 9.816 12.995 ( -5.730 -7.696 -3.091) 10.080 13.235 ( 0.958 -1.484 -5.544) 5.819 15.004 ( 2.385 1.209 2.884) 3.933 15.674 ( 0.873 5.802 -13.126) 14.377 16.185 ( 14.372 -4.147 4.302) 15.565 17.909 ( -6.152 -0.956 7.316) 9.607 18.553 ( 9.019 -3.738 3.481) 10.365 19.217 ( -8.806 -0.584 1.271) 8.917 21.942 ( -9.164 2.080 -5.881) 11.086 23.258 ( -1.167 2.227 -3.842) 4.591 23.599 ( 8.534 -1.366 2.450) 8.983 ======================= Grid point 144 (36/80) ======================= q-point: ( 0.30 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( 5.289 8.281 3.395) 10.396 2.569 ( 2.497 1.540 2.371) 3.772 2.639 ( -5.062 -4.156 3.056) 7.227 2.664 ( 0.206 -1.014 2.017) 2.267 2.831 ( -0.624 -0.455 1.179) 1.409 2.858 ( -0.696 -1.539 2.769) 3.244 2.952 ( -0.375 0.909 -2.534) 2.718 3.052 ( 3.081 3.386 1.396) 4.786 3.251 ( -5.424 -8.956 -0.157) 10.472 4.124 ( 7.281 3.983 4.217) 9.309 4.210 ( -5.328 6.748 2.746) 9.026 4.337 ( -1.303 -7.645 3.101) 8.352 5.037 ( 3.160 5.904 -4.447) 8.038 5.143 ( 1.710 5.200 3.952) 6.752 5.211 ( 2.547 -3.209 1.275) 4.291 5.548 ( 11.521 6.684 4.878) 14.185 5.779 ( -8.949 13.438 6.547) 17.422 6.095 ( -5.117 -20.076 5.881) 21.536 7.076 ( 2.800 6.469 -11.534) 13.518 7.457 ( 10.296 12.268 -11.821) 19.906 7.841 ( -8.878 -10.268 -7.817) 15.663 8.026 ( 7.107 12.481 2.168) 14.526 8.150 ( 10.675 0.150 -1.071) 10.730 8.327 ( -12.131 -5.799 2.626) 13.700 9.214 ( 7.277 11.864 11.103) 17.804 9.421 ( 10.728 17.369 -1.706) 20.486 9.788 ( -11.362 0.589 -12.849) 17.162 9.825 ( 2.226 6.908 -16.144) 17.701 10.008 ( 10.615 -9.889 -10.095) 17.674 10.283 ( -12.244 -13.153 -2.455) 18.137 10.420 ( -0.370 11.603 9.634) 15.086 10.540 ( 5.101 -8.048 6.008) 11.265 10.787 ( -9.277 -11.659 11.655) 18.917 12.929 ( 0.898 1.613 -0.279) 1.867 13.049 ( 2.613 5.640 -4.111) 7.453 13.179 ( -2.031 -4.414 -4.594) 6.687 14.983 ( -0.226 -0.893 3.600) 3.717 15.743 ( 3.103 3.612 -9.901) 10.987 15.932 ( -5.998 -9.027 -2.831) 11.202 18.052 ( 4.318 10.311 8.449) 14.012 18.341 ( -5.466 -11.778 7.115) 14.806 19.326 ( 1.649 3.313 0.625) 3.753 22.073 ( 2.086 3.559 -6.907) 8.045 23.320 ( 2.674 2.835 -1.926) 4.347 23.446 ( -4.128 -5.776 0.428) 7.112 ======================= Grid point 218 (37/80) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 0.000 -0.000 26.051) 26.051 1.237 ( 0.000 0.000 26.051) 26.051 2.308 ( -0.000 -0.000 49.213) 49.213 2.619 ( 0.000 -0.000 -12.663) 12.663 2.619 ( 0.000 0.000 -12.663) 12.663 2.995 ( -0.000 0.000 6.011) 6.011 3.373 ( -0.000 -0.000 9.323) 9.323 3.453 ( 0.000 -0.000 4.215) 4.215 3.453 ( 0.000 0.000 4.215) 4.215 3.936 ( 0.000 0.000 -19.597) 19.597 3.955 ( 0.000 -0.000 -16.221) 16.221 3.955 ( 0.000 0.000 -16.221) 16.221 4.077 ( 0.000 -0.000 -3.347) 3.347 4.077 ( 0.000 0.000 -3.347) 3.347 4.307 ( 0.000 -0.000 -9.953) 9.953 4.802 ( 0.000 -0.000 -7.480) 7.480 4.802 ( 0.000 0.000 -7.480) 7.480 5.727 ( 0.000 -0.000 -21.606) 21.606 6.005 ( 0.000 0.000 19.392) 19.392 6.414 ( 0.000 -0.000 1.425) 1.425 6.414 ( 0.000 0.000 1.425) 1.425 7.438 ( 0.000 0.000 -5.284) 5.284 7.883 ( 0.000 -0.000 9.427) 9.427 7.883 ( -0.000 -0.000 9.427) 9.427 8.215 ( 0.000 -0.000 24.803) 24.803 8.215 ( 0.000 -0.000 24.803) 24.803 9.388 ( -0.000 0.000 -0.059) 0.059 9.510 ( 0.000 0.000 -0.478) 0.478 9.510 ( 0.000 0.000 -0.478) 0.478 10.560 ( 0.000 0.000 -19.229) 19.229 10.560 ( -0.000 0.000 -19.229) 19.229 12.023 ( 0.000 -0.000 4.020) 4.020 12.023 ( 0.000 0.000 4.020) 4.020 12.130 ( 0.000 0.000 -4.703) 4.703 12.286 ( 0.000 0.000 -1.831) 1.831 13.640 ( 0.000 0.000 5.741) 5.741 15.292 ( 0.000 0.000 -4.360) 4.360 15.292 ( -0.000 -0.000 -4.360) 4.360 17.616 ( 0.000 -0.000 2.977) 2.977 17.616 ( 0.000 -0.000 2.977) 2.977 18.915 ( 0.000 -0.000 -0.144) 0.144 18.915 ( -0.000 -0.000 -0.144) 0.144 20.811 ( 0.000 -0.000 4.953) 4.953 23.207 ( 0.000 0.000 -8.452) 8.452 24.267 ( -0.000 0.000 3.208) 3.208 ======================= Grid point 219 (38/80) ======================= q-point: ( 0.10 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 15.292 8.829 21.009) 27.444 1.436 ( 12.827 7.406 22.095) 26.600 2.448 ( 11.582 6.687 33.885) 36.429 2.568 ( -1.452 -0.838 -11.851) 11.969 2.709 ( 4.698 2.713 -2.053) 5.801 3.021 ( 2.210 1.276 4.840) 5.472 3.310 ( -4.540 -2.621 8.494) 9.981 3.401 ( -3.342 -1.929 4.885) 6.225 3.457 ( -1.124 -0.649 3.151) 3.408 3.933 ( -1.576 -0.910 -2.672) 3.232 3.939 ( -1.944 -1.122 -1.470) 2.683 4.041 ( 7.769 4.485 -12.213) 15.153 4.150 ( 9.172 5.296 -15.628) 18.879 4.206 ( 11.891 6.865 -20.811) 24.932 4.364 ( -0.574 -0.331 -7.177) 7.208 4.874 ( 10.354 5.978 -6.474) 13.596 4.933 ( 7.660 4.423 -7.475) 11.581 5.704 ( -0.308 -0.178 -19.459) 19.462 6.077 ( 5.914 3.415 17.791) 19.057 6.544 ( 8.671 5.006 2.449) 10.308 6.925 ( 37.138 21.442 -6.847) 43.427 7.485 ( 3.992 2.305 -5.169) 6.926 7.860 ( -1.042 -0.602 10.908) 10.974 7.919 ( 5.367 3.098 9.612) 11.436 8.137 ( -4.468 -2.579 20.939) 21.566 8.321 ( 5.572 3.217 23.933) 24.783 9.406 ( -0.824 -0.476 -1.527) 1.799 9.426 ( -7.971 -4.602 1.888) 9.395 9.458 ( -2.021 -1.167 -0.946) 2.518 10.496 ( -3.193 -1.844 -18.733) 19.093 10.540 ( -1.077 -0.622 -22.048) 22.083 11.917 ( -6.177 -3.566 5.259) 8.861 11.999 ( -2.686 -1.551 3.663) 4.800 12.195 ( 3.725 2.150 -3.334) 5.442 12.488 ( 13.796 7.965 -5.207) 16.760 13.402 ( -15.100 -8.718 8.087) 19.220 15.329 ( 0.776 0.448 -4.335) 4.427 15.507 ( 14.175 8.184 -9.679) 19.015 17.570 ( -1.729 -0.998 3.158) 3.737 17.722 ( 7.089 4.093 4.821) 9.500 18.452 ( -30.999 -17.898 6.165) 36.322 18.920 ( 0.197 0.114 -0.227) 0.321 21.104 ( 18.481 10.670 -0.707) 21.352 23.208 ( 0.138 0.080 -7.959) 7.960 24.227 ( -3.412 -1.970 3.638) 5.363 ======================= Grid point 220 (39/80) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 15.211 8.782 15.779) 23.611 1.801 ( 17.061 9.850 14.938) 24.723 2.553 ( 0.175 0.101 -9.903) 9.905 2.650 ( 2.532 1.462 -5.424) 6.162 2.980 ( 19.416 11.210 24.045) 32.875 3.068 ( 0.718 0.414 4.922) 4.992 3.211 ( -2.213 -1.278 8.713) 9.081 3.296 ( -5.381 -3.107 4.552) 7.702 3.395 ( -4.320 -2.494 1.531) 5.217 3.854 ( -3.589 -2.072 1.015) 4.266 3.901 ( -1.050 -0.606 1.190) 1.699 4.183 ( -7.273 -4.199 -7.375) 11.177 4.388 ( 19.747 11.401 -13.922) 26.716 4.488 ( 11.530 6.657 -13.391) 18.883 4.530 ( 14.946 8.629 -11.893) 20.960 5.129 ( 8.531 4.926 -4.623) 10.882 5.185 ( 14.379 8.301 -4.707) 17.257 5.758 ( 5.510 3.181 -14.151) 15.515 6.243 ( 7.540 4.353 12.834) 15.508 6.761 ( 9.405 5.430 4.010) 11.577 7.624 ( 8.137 4.698 -5.033) 10.659 7.798 ( 29.575 17.075 -4.713) 34.474 7.891 ( 7.342 4.239 8.377) 11.919 8.057 ( 0.532 0.307 16.623) 16.635 8.113 ( 8.996 5.194 12.075) 15.929 8.487 ( 10.027 5.789 15.371) 19.244 9.141 ( -12.152 -7.016 -0.418) 14.038 9.416 ( -0.513 -0.296 -6.570) 6.596 9.441 ( 1.468 0.848 1.337) 2.159 10.416 ( -3.567 -2.060 -18.448) 18.903 10.526 ( -1.261 -0.728 -22.673) 22.720 11.756 ( -7.944 -4.586 8.424) 12.454 11.893 ( -6.688 -3.861 3.330) 8.410 12.292 ( 4.649 2.684 -2.574) 5.954 12.802 ( 12.258 7.077 -6.817) 15.710 13.117 ( -8.352 -4.822 5.708) 11.207 15.325 ( -1.160 -0.670 -2.704) 3.018 15.711 ( 1.956 1.130 -11.723) 11.939 17.540 ( -0.703 -0.406 1.931) 2.094 17.609 ( -25.964 -14.990 21.097) 36.660 18.126 ( 14.096 8.138 -6.359) 17.475 18.924 ( 0.056 0.032 -0.105) 0.124 21.464 ( 11.692 6.750 -2.771) 13.782 23.214 ( 0.348 0.201 -7.034) 7.046 24.112 ( -6.427 -3.710 4.255) 8.554 ======================= Grid point 221 (40/80) ======================= q-point: ( 0.30 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( 13.736 7.930 10.239) 18.878 2.165 ( 14.166 8.179 10.244) 19.301 2.573 ( 1.388 0.802 -7.399) 7.571 2.669 ( 0.343 0.198 -2.410) 2.442 3.003 ( -4.238 -2.447 2.973) 5.726 3.110 ( -3.944 -2.277 2.039) 4.990 3.151 ( -6.061 -3.499 6.179) 9.336 3.259 ( -7.230 -4.174 -0.029) 8.349 3.559 ( 21.464 12.392 17.662) 30.434 3.790 ( -1.812 -1.046 -0.241) 2.106 3.884 ( 0.475 0.274 2.470) 2.530 4.054 ( -1.949 -1.125 -8.122) 8.428 4.709 ( 7.349 4.243 -5.271) 9.989 4.807 ( 7.688 4.439 -3.424) 9.515 4.880 ( 20.992 12.120 -11.645) 26.892 5.285 ( 4.700 2.714 5.247) 7.549 5.464 ( 8.572 4.949 -4.109) 10.717 5.975 ( 13.009 7.511 -8.131) 17.081 6.406 ( 6.660 3.845 2.320) 8.033 6.965 ( 8.065 4.656 3.102) 9.816 7.798 ( 3.816 2.203 0.575) 4.443 7.951 ( 2.231 1.288 2.464) 3.565 8.066 ( 5.723 3.304 5.258) 8.445 8.288 ( 8.423 4.863 9.179) 13.373 8.485 ( 14.227 8.214 9.350) 18.902 8.752 ( 9.712 5.608 7.033) 13.238 8.981 ( 1.392 0.804 -8.014) 8.174 9.428 ( 3.936 2.273 -10.497) 11.439 9.598 ( 13.679 7.898 4.511) 16.427 10.338 ( -2.840 -1.639 -17.902) 18.200 10.455 ( -4.704 -2.716 -18.626) 19.402 11.542 ( -10.658 -6.153 10.665) 16.284 11.683 ( -11.602 -6.698 3.031) 13.735 12.408 ( 5.208 3.007 -0.812) 6.068 13.008 ( -0.330 -0.190 -2.728) 2.754 13.042 ( 7.077 4.086 -3.301) 8.814 15.275 ( -3.084 -1.780 0.306) 3.574 15.625 ( -7.834 -4.523 -10.955) 14.207 17.036 ( -21.146 -12.209 15.174) 28.748 17.545 ( 1.318 0.761 -1.039) 1.843 18.581 ( 21.512 12.420 -0.214) 24.841 18.919 ( -0.570 -0.329 0.641) 0.919 21.654 ( 5.235 3.023 -3.768) 7.123 23.225 ( 0.607 0.350 -6.048) 6.088 23.936 ( -8.572 -4.949 4.368) 10.819 ======================= Grid point 222 (41/80) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( 9.966 5.754 6.451) 13.193 2.442 ( 9.624 5.556 6.042) 12.649 2.608 ( 1.527 0.882 -5.475) 5.752 2.686 ( 0.898 0.519 3.210) 3.374 2.918 ( -3.533 -2.040 -0.086) 4.081 2.966 ( -5.499 -3.175 1.398) 6.502 3.021 ( -5.699 -3.290 6.144) 9.003 3.082 ( -7.389 -4.266 -0.895) 8.579 3.773 ( 0.318 0.184 -1.593) 1.634 3.792 ( 0.684 0.395 8.006) 8.045 4.047 ( 7.211 4.163 -2.009) 8.566 4.174 ( 15.294 8.830 2.421) 17.825 4.818 ( 1.817 1.049 -0.165) 2.104 4.881 ( -0.739 -0.427 0.264) 0.893 5.130 ( -2.650 -1.530 6.393) 7.088 5.523 ( 19.212 11.092 -1.378) 22.227 5.562 ( -0.033 -0.019 -1.696) 1.697 6.298 ( 13.337 7.700 -3.736) 15.847 6.549 ( 5.175 2.988 -7.508) 9.596 7.115 ( 4.277 2.470 1.940) 5.306 7.732 ( -8.155 -4.708 7.830) 12.247 7.872 ( -9.878 -5.703 -1.977) 11.576 8.280 ( 12.307 7.105 -6.834) 15.768 8.509 ( 6.917 3.994 -0.234) 7.991 8.647 ( 6.480 3.741 13.671) 15.585 8.916 ( 7.573 4.372 9.819) 13.148 9.024 ( -1.636 -0.945 -16.087) 16.198 9.684 ( 14.234 8.218 -6.270) 17.591 9.984 ( 12.707 7.336 -4.389) 15.315 10.340 ( -4.195 -2.422 -12.007) 12.947 10.347 ( 7.822 4.516 -9.479) 13.093 11.272 ( -11.967 -6.909 12.201) 18.434 11.358 ( -16.194 -9.350 2.634) 18.884 12.522 ( 4.471 2.582 1.052) 5.269 13.015 ( 0.834 0.482 -4.226) 4.335 13.177 ( 3.911 2.258 -5.492) 7.111 15.190 ( -3.975 -2.295 3.401) 5.713 15.422 ( -8.344 -4.818 -10.129) 13.980 16.662 ( -10.951 -6.322 11.288) 16.950 17.603 ( 3.553 2.051 -4.727) 6.260 18.895 ( -1.471 -0.849 1.996) 2.621 19.028 ( 15.812 9.129 3.584) 18.606 21.729 ( 1.613 0.932 -5.640) 5.940 23.239 ( 0.258 0.149 -4.350) 4.360 23.742 ( -7.310 -4.220 3.529) 9.149 ======================= Grid point 223 (42/80) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( -5.049 -2.915 2.988) 6.551 2.604 ( -0.034 -0.019 3.448) 3.448 2.658 ( 0.504 0.291 7.451) 7.474 2.702 ( 7.075 4.085 -2.543) 8.556 2.834 ( -3.116 -1.799 -0.475) 3.630 2.906 ( -0.872 -0.504 1.919) 2.167 2.963 ( -1.989 -1.148 -1.268) 2.623 2.964 ( 2.572 1.485 4.287) 5.215 3.760 ( -2.895 -1.671 6.608) 7.405 3.804 ( 2.354 1.359 -2.657) 3.802 4.215 ( 7.319 4.226 -4.409) 9.533 4.500 ( 8.581 4.954 3.929) 10.659 4.765 ( -7.373 -4.257 5.419) 10.092 4.833 ( -0.299 -0.172 1.846) 1.878 4.983 ( -6.680 -3.857 8.468) 11.455 5.470 ( -7.547 -4.357 -0.204) 8.717 5.993 ( 19.596 11.314 -2.889) 22.812 6.536 ( 6.220 3.591 -3.853) 8.150 6.597 ( -2.376 -1.372 -13.910) 14.178 7.116 ( -5.208 -3.007 5.121) 7.899 7.513 ( -8.866 -5.119 8.828) 13.518 7.550 ( -16.217 -9.363 0.466) 18.732 8.516 ( -4.494 -2.594 2.280) 5.668 8.584 ( 11.296 6.522 -5.286) 14.073 8.800 ( 5.552 3.206 -2.120) 6.753 9.001 ( 2.938 1.697 -12.960) 13.397 9.167 ( 12.099 6.985 8.700) 16.458 9.848 ( -0.988 -0.570 -9.863) 9.929 10.016 ( -6.199 -3.579 -15.936) 17.470 10.248 ( -7.661 -4.423 -2.157) 9.105 10.713 ( 12.574 7.259 -0.738) 14.537 11.007 ( -7.535 -4.351 3.034) 9.215 11.088 ( -0.497 -0.287 12.863) 12.876 12.611 ( 3.352 1.935 2.037) 4.374 13.015 ( -1.320 -0.762 -6.392) 6.571 13.223 ( 0.055 0.031 -5.317) 5.317 15.106 ( -2.969 -1.714 4.934) 6.009 15.293 ( -1.955 -1.129 -8.615) 8.906 16.534 ( -0.227 -0.131 8.838) 8.842 17.697 ( 4.176 2.411 -7.103) 8.586 18.856 ( -1.698 -0.980 3.231) 3.779 19.263 ( 3.856 2.226 4.895) 6.617 21.734 ( -1.267 -0.732 -6.720) 6.877 23.208 ( -3.079 -1.778 -2.020) 4.090 23.659 ( 1.002 0.579 1.954) 2.271 ======================= Grid point 225 (43/80) ======================= q-point: (-0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( -12.419 -7.170 4.304) 14.972 2.414 ( -10.980 -6.339 9.596) 15.901 2.715 ( -4.124 -2.381 1.628) 5.033 2.815 ( 6.243 3.604 1.455) 7.354 2.825 ( 2.292 1.323 -4.396) 5.131 2.981 ( 5.838 3.371 1.062) 6.824 3.006 ( 5.490 3.170 0.306) 6.347 3.057 ( 4.658 2.689 4.602) 7.078 3.671 ( -4.666 -2.694 5.494) 7.695 3.878 ( 3.828 2.210 -3.066) 5.379 4.292 ( -3.519 -2.032 -1.341) 4.279 4.475 ( -6.318 -3.648 -0.392) 7.306 4.499 ( -13.810 -7.973 6.170) 17.098 4.857 ( -5.115 -2.953 4.063) 7.169 4.984 ( 9.942 5.740 5.694) 12.814 5.263 ( -8.664 -5.002 -3.101) 10.474 6.282 ( -9.078 -5.241 -11.299) 15.413 6.485 ( 5.990 3.459 -10.425) 12.511 6.509 ( -10.665 -6.158 -15.577) 19.857 6.922 ( -9.477 -5.471 15.864) 19.272 7.239 ( -7.338 -4.237 13.626) 16.046 7.340 ( -6.827 -3.941 6.120) 9.979 8.382 ( -6.302 -3.638 4.651) 8.636 8.624 ( -4.369 -2.522 6.064) 7.888 9.057 ( 14.079 8.129 -25.269) 30.047 9.137 ( 6.324 3.651 -1.031) 7.374 9.388 ( 5.435 3.138 9.529) 11.410 9.711 ( -11.409 -6.587 -14.451) 19.554 9.723 ( -18.538 -10.703 -9.644) 23.478 9.903 ( -17.373 -10.030 2.346) 20.197 10.626 ( -5.307 -3.064 -12.045) 13.514 11.251 ( 11.333 6.543 11.308) 17.295 11.282 ( 17.070 9.855 5.156) 20.374 12.677 ( 2.112 1.219 0.512) 2.492 12.946 ( -4.346 -2.509 -4.960) 7.055 13.182 ( -3.561 -2.056 -5.663) 6.998 15.065 ( -0.515 -0.297 4.279) 4.320 15.345 ( 6.199 3.579 -6.703) 9.806 16.645 ( 9.582 5.532 8.156) 13.746 17.775 ( 2.188 1.263 -6.593) 7.061 18.828 ( -0.518 -0.299 3.197) 3.253 19.199 ( -9.052 -5.226 3.161) 10.920 21.662 ( -5.045 -2.913 -5.074) 7.725 23.139 ( -1.835 -1.059 -2.520) 3.292 23.764 ( 6.990 4.036 2.417) 8.425 ======================= Grid point 226 (44/80) ======================= q-point: (-0.30 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( -14.772 -8.529 8.553) 19.082 2.136 ( -12.817 -7.400 15.008) 21.078 2.606 ( -4.436 -2.561 -3.512) 6.211 2.829 ( -1.325 -0.765 -7.533) 7.687 2.965 ( 5.318 3.070 3.512) 7.074 3.113 ( 4.376 2.526 4.643) 6.862 3.159 ( 6.802 3.927 2.332) 8.193 3.167 ( 4.961 2.864 2.185) 6.132 3.527 ( -9.280 -5.358 9.368) 14.233 3.965 ( 3.026 1.747 -2.038) 4.045 4.062 ( -11.917 -6.880 1.639) 13.858 4.191 ( -11.589 -6.691 -0.898) 13.412 4.327 ( -5.927 -3.422 2.094) 7.157 4.728 ( -6.146 -3.548 1.477) 7.249 5.078 ( -8.984 -5.187 -11.794) 15.707 5.180 ( 5.383 3.108 3.720) 7.244 5.772 ( -27.219 -15.715 -20.219) 37.371 6.096 ( -20.666 -11.931 -22.369) 32.708 6.606 ( -7.603 -4.389 4.170) 9.719 6.756 ( -1.026 -0.593 17.682) 17.721 7.234 ( -0.082 -0.047 1.344) 1.347 7.243 ( 5.836 3.369 19.845) 20.958 8.237 ( -6.421 -3.707 7.507) 10.551 8.495 ( -7.150 -4.128 7.028) 10.842 8.991 ( -27.232 -15.722 -1.203) 31.467 9.101 ( -25.517 -14.732 2.875) 29.604 9.247 ( 3.306 1.909 -2.348) 4.481 9.550 ( 1.601 0.925 3.165) 3.666 9.576 ( 8.926 5.153 -25.769) 27.753 9.675 ( -2.898 -1.673 -6.921) 7.688 10.587 ( 0.529 0.306 -18.240) 18.250 11.517 ( 10.961 6.328 9.624) 15.900 11.622 ( 12.186 7.035 4.823) 14.874 12.654 ( -5.630 -3.251 -7.381) 9.836 12.878 ( -0.446 -0.257 2.738) 2.786 13.072 ( -4.769 -2.753 -4.570) 7.156 15.083 ( 1.964 1.134 2.023) 3.039 15.544 ( 9.704 5.603 -6.073) 12.745 16.956 ( 16.677 9.629 9.309) 21.390 17.789 ( -0.932 -0.538 -3.550) 3.710 18.836 ( 1.117 0.645 1.757) 2.179 18.878 ( -17.538 -10.126 -0.571) 20.260 21.512 ( -7.544 -4.356 -1.366) 8.818 23.137 ( 1.343 0.775 -4.701) 4.950 23.942 ( 7.883 4.551 3.614) 9.793 ======================= Grid point 227 (45/80) ======================= q-point: (-0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( -14.235 -8.218 14.917) 22.197 1.831 ( -13.591 -7.847 20.307) 25.665 2.523 ( -2.768 -1.598 -7.334) 8.001 2.777 ( -3.057 -1.765 -10.219) 10.811 2.960 ( -11.521 -6.652 13.455) 18.922 3.091 ( -6.263 -3.616 10.420) 12.683 3.265 ( 2.181 1.259 8.850) 9.201 3.301 ( 5.257 3.035 3.928) 7.230 3.339 ( 2.407 1.389 5.138) 5.842 3.909 ( -1.958 -1.130 -1.044) 2.490 3.915 ( -5.966 -3.445 -7.198) 9.963 4.083 ( 0.981 0.567 -2.695) 2.924 4.256 ( 0.455 0.263 1.629) 1.711 4.560 ( -9.257 -5.345 -4.383) 11.553 4.736 ( -20.338 -11.742 -15.862) 28.339 5.155 ( -23.518 -13.578 -18.876) 33.072 5.183 ( -6.175 -3.565 -4.842) 8.619 5.754 ( -6.738 -3.890 -20.331) 21.769 6.325 ( -12.826 -7.405 15.687) 21.574 6.663 ( -7.449 -4.300 8.289) 11.945 7.346 ( 7.042 4.066 -0.496) 8.147 7.440 ( 9.520 5.497 16.934) 20.190 8.029 ( -37.167 -21.458 -9.970) 44.059 8.074 ( -7.628 -4.404 10.366) 13.602 8.483 ( -9.200 -5.312 17.780) 20.712 8.554 ( -19.466 -11.239 7.270) 23.624 9.307 ( 2.735 1.579 -2.431) 3.985 9.523 ( -4.677 -2.700 -1.626) 5.640 9.571 ( -0.021 -0.012 3.082) 3.082 9.971 ( 16.986 9.807 -25.806) 32.414 10.605 ( 0.495 0.286 -19.736) 19.745 11.747 ( 8.891 5.133 7.145) 12.508 11.847 ( 7.441 4.296 4.623) 9.757 12.461 ( -9.662 -5.578 -7.023) 13.183 12.761 ( -10.583 -6.110 -5.348) 13.339 13.118 ( 9.139 5.276 6.368) 12.325 15.146 ( 3.318 1.916 -0.733) 3.901 15.709 ( 2.323 1.341 -8.424) 8.841 17.366 ( 16.709 9.647 10.436) 21.935 17.743 ( -2.723 -1.572 -0.272) 3.156 18.497 ( -11.336 -6.545 -1.441) 13.169 18.870 ( 1.553 0.897 0.425) 1.843 21.320 ( -9.364 -5.406 0.895) 10.849 23.177 ( 1.655 0.956 -6.594) 6.866 24.110 ( 6.343 3.662 4.036) 8.362 ======================= Grid point 228 (46/80) ======================= q-point: (-0.10 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -8.655 -4.997 22.442) 24.567 1.497 ( -15.201 -8.776 22.797) 28.772 2.429 ( -7.703 -4.447 21.331) 23.111 2.626 ( -6.659 -3.845 8.378) 11.372 2.697 ( -3.637 -2.100 -12.095) 12.803 3.018 ( -1.918 -1.107 5.615) 6.036 3.328 ( 2.935 1.695 9.320) 9.918 3.399 ( 3.257 1.880 4.614) 5.953 3.436 ( 3.138 1.811 2.861) 4.616 3.847 ( 0.759 0.438 -15.969) 15.993 3.918 ( 2.949 1.703 1.018) 3.555 4.081 ( -2.315 -1.337 -2.002) 3.340 4.243 ( -15.950 -9.209 -19.461) 26.795 4.259 ( -14.593 -8.426 -14.526) 22.248 4.322 ( 0.121 0.070 -5.399) 5.401 4.816 ( -5.737 -3.312 -10.059) 12.045 4.966 ( -10.123 -5.844 -7.008) 13.629 5.709 ( 0.476 0.275 -20.505) 20.512 6.086 ( -7.135 -4.119 18.121) 19.906 6.483 ( -6.672 -3.852 4.254) 8.801 7.001 ( -40.557 -23.415 -9.278) 47.741 7.450 ( 0.870 0.502 -4.015) 4.139 7.745 ( 9.552 5.515 13.293) 17.273 7.929 ( -3.603 -2.080 10.952) 11.716 8.251 ( -6.941 -4.007 17.451) 19.203 8.321 ( -6.185 -3.571 22.616) 23.717 9.399 ( 4.750 2.742 -1.720) 5.748 9.430 ( -2.714 -1.567 0.234) 3.143 9.553 ( -1.399 -0.808 1.271) 2.056 10.348 ( 14.601 8.430 -20.777) 26.757 10.599 ( -1.001 -0.578 -19.716) 19.750 11.926 ( 6.539 3.775 4.204) 8.643 11.974 ( 3.698 2.135 4.359) 6.102 12.247 ( -8.206 -4.738 -4.326) 10.417 12.473 ( -12.768 -7.372 -4.967) 15.557 13.410 ( 14.638 8.451 8.077) 18.733 15.225 ( 3.313 1.913 -3.046) 4.890 15.570 ( -13.938 -8.047 -9.585) 18.732 17.584 ( 2.201 1.271 5.322) 5.898 17.676 ( -2.842 -1.641 1.875) 3.780 18.577 ( 17.854 10.308 4.141) 21.028 18.900 ( 0.964 0.557 -0.056) 1.114 21.053 ( -13.910 -8.031 1.227) 16.109 23.203 ( 0.545 0.314 -7.917) 7.942 24.226 ( 3.524 2.035 3.629) 5.452 ======================= Grid point 230 (47/80) ======================= q-point: ( 0.10 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 14.779 11.969 16.319) 25.060 1.736 ( 7.476 15.527 19.692) 26.167 2.517 ( 2.376 1.133 -7.104) 7.576 2.701 ( -2.081 6.592 -6.901) 9.768 2.869 ( 9.756 17.179 22.971) 30.298 3.061 ( 1.509 2.631 5.559) 6.332 3.251 ( -3.835 -2.575 8.655) 9.811 3.319 ( -3.169 -6.054 3.710) 7.775 3.405 ( 0.029 -3.879 3.200) 5.029 3.877 ( -2.276 -1.214 -0.402) 2.611 3.956 ( 3.155 2.839 -3.323) 5.390 4.109 ( 8.828 3.997 -5.884) 11.337 4.212 ( -2.963 -4.828 -6.343) 8.504 4.508 ( 2.648 18.251 -14.837) 23.669 4.543 ( 7.384 19.422 -13.071) 24.548 5.030 ( 10.404 11.298 -8.773) 17.688 5.120 ( 4.584 13.371 -7.617) 16.057 5.713 ( 1.644 1.884 -16.827) 17.012 6.226 ( 3.346 11.066 16.204) 19.905 6.709 ( 11.996 10.793 4.898) 16.863 7.456 ( 7.374 1.504 -5.556) 9.355 7.574 ( 13.473 13.272 0.494) 18.919 7.720 ( 5.684 5.285 7.849) 11.039 8.051 ( 4.836 10.185 10.711) 15.551 8.308 ( -3.133 18.272 9.984) 21.056 8.430 ( 2.824 7.250 20.055) 21.512 9.293 ( -8.258 -4.500 0.388) 9.413 9.447 ( -2.965 2.632 -4.988) 6.372 9.473 ( -4.252 1.106 1.108) 4.531 10.260 ( 7.424 -15.318 -21.111) 27.120 10.588 ( -2.112 0.973 -20.402) 20.535 11.807 ( -4.253 -7.744 6.740) 11.113 11.892 ( -2.685 -7.536 4.144) 9.010 12.348 ( -0.320 10.919 -4.470) 11.803 12.704 ( 8.402 11.718 -6.463) 15.801 13.176 ( -6.815 -11.278 7.228) 15.030 15.244 ( 4.900 -5.404 -2.528) 7.720 15.706 ( 1.606 4.629 -10.411) 11.506 17.443 ( -6.357 -15.882 6.251) 18.213 17.794 ( 4.780 2.630 9.189) 10.687 18.252 ( -15.518 6.385 -1.623) 16.859 18.905 ( 1.301 -1.278 -0.162) 1.831 21.325 ( 11.885 9.670 -0.957) 15.352 23.199 ( 0.630 -1.104 -7.149) 7.262 24.148 ( -3.204 -5.786 4.049) 7.755 ======================= Grid point 231 (48/80) ======================= q-point: ( 0.20 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 14.661 10.702 11.401) 21.435 2.042 ( 11.145 12.393 13.639) 21.536 2.560 ( 1.562 1.849 -7.315) 7.705 2.701 ( -2.407 2.588 -5.618) 6.637 3.051 ( -3.463 -1.766 4.094) 5.645 3.109 ( 1.067 -2.802 4.299) 5.241 3.184 ( -4.668 -6.123 4.014) 8.683 3.313 ( 0.563 -0.949 5.473) 5.583 3.400 ( 9.667 14.180 15.196) 22.922 3.805 ( -3.348 -2.035 -1.028) 4.051 3.953 ( -3.635 5.002 3.282) 7.000 4.109 ( -3.685 -0.677 -7.350) 8.250 4.513 ( 24.399 7.354 -6.349) 26.262 4.700 ( 2.334 11.009 -6.880) 13.190 4.844 ( 6.466 15.260 -9.811) 19.260 5.250 ( 6.387 5.126 -1.996) 8.429 5.410 ( 6.386 15.804 -6.194) 18.136 5.857 ( 9.345 8.925 -11.154) 17.070 6.370 ( 2.857 7.346 9.543) 12.377 7.031 ( 6.433 18.912 4.034) 20.380 7.617 ( 16.327 -10.280 -2.949) 19.518 7.706 ( 7.807 -5.034 12.350) 15.454 7.990 ( 5.501 4.015 0.574) 6.835 8.275 ( 7.823 17.950 7.979) 21.144 8.556 ( -0.891 20.909 5.035) 21.525 8.591 ( 9.273 6.572 11.699) 16.311 9.117 ( -7.274 6.859 -5.911) 11.615 9.448 ( -1.307 1.839 -0.691) 2.360 9.485 ( 5.989 5.892 -3.664) 9.165 10.236 ( 5.062 -12.231 -18.895) 23.070 10.536 ( -4.460 -0.713 -19.030) 19.558 11.625 ( -7.246 -9.052 8.969) 14.659 11.728 ( -5.793 -10.869 4.319) 13.052 12.453 ( -0.478 11.344 -3.260) 11.812 12.944 ( 8.261 6.451 -6.653) 12.415 13.015 ( -2.269 -4.777 3.115) 6.138 15.249 ( 1.721 -5.445 -0.705) 5.753 15.687 ( -3.584 -4.250 -10.055) 11.490 17.050 ( -11.125 -26.759 7.828) 30.018 17.767 ( -10.138 10.423 10.724) 18.067 18.415 ( 12.314 17.672 -4.713) 22.049 18.914 ( 0.681 -0.308 0.229) 0.782 21.577 ( 8.264 5.002 -2.869) 10.077 23.203 ( 1.234 -1.195 -6.273) 6.504 24.002 ( -6.034 -7.224 4.254) 10.329 ======================= Grid point 232 (49/80) ======================= q-point: ( 0.30 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( 11.010 7.815 8.443) 15.924 2.345 ( 10.204 9.450 7.433) 15.770 2.610 ( 0.947 3.309 -5.757) 6.707 2.692 ( -0.624 1.834 -0.176) 1.945 2.949 ( -3.597 -3.889 0.985) 5.388 3.020 ( -4.555 -7.140 4.476) 9.579 3.051 ( -5.063 -3.371 2.120) 6.441 3.196 ( -7.088 -2.944 2.141) 7.968 3.620 ( 4.133 -7.396 1.436) 8.593 3.900 ( 5.207 11.337 6.310) 13.981 3.969 ( 3.017 6.558 4.653) 8.588 4.125 ( 1.691 9.683 -5.013) 11.035 4.793 ( 0.711 2.318 -2.335) 3.366 4.908 ( 6.425 8.034 0.073) 10.288 5.152 ( 13.527 13.929 -8.132) 21.051 5.356 ( 3.199 2.474 6.244) 7.439 5.563 ( -0.291 5.809 1.582) 6.027 6.163 ( 11.420 11.351 -6.679) 17.431 6.517 ( 6.056 7.403 -3.236) 10.097 7.269 ( -3.580 22.223 3.841) 22.835 7.642 ( 3.021 -17.369 10.615) 20.579 7.867 ( 9.707 -1.031 -9.946) 13.936 8.107 ( 9.371 0.006 -0.648) 9.394 8.472 ( -7.241 1.268 3.222) 8.027 8.623 ( 7.560 11.836 9.113) 16.742 8.880 ( 8.720 10.465 7.261) 15.436 9.152 ( -5.156 11.020 -14.486) 18.917 9.531 ( 9.660 5.967 -0.601) 11.370 9.825 ( 16.604 15.526 0.799) 22.746 10.203 ( 4.577 -9.262 -16.265) 19.269 10.430 ( -5.232 -1.387 -14.195) 15.192 11.370 ( -9.727 -12.392 9.049) 18.168 11.470 ( -10.502 -12.386 5.713) 17.215 12.554 ( -0.460 10.111 -1.259) 10.199 12.985 ( 1.733 -1.727 -1.778) 3.024 13.110 ( 5.813 2.118 -6.021) 8.633 15.199 ( -1.167 -4.903 2.091) 5.457 15.533 ( -8.073 -4.004 -9.929) 13.408 16.634 ( -6.302 -23.106 6.257) 24.754 17.738 ( -6.978 13.517 4.767) 15.941 18.780 ( 11.359 1.122 1.104) 11.468 18.964 ( 4.429 9.683 1.160) 10.711 21.717 ( 3.129 3.832 -5.080) 7.091 23.220 ( 1.661 -0.552 -5.171) 5.459 23.806 ( -7.137 -7.856 3.797) 11.273 ======================= Grid point 233 (50/80) ======================= q-point: ( 0.40 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( 3.935 2.384 4.698) 6.576 2.553 ( 5.266 4.544 2.816) 7.504 2.667 ( 2.106 4.833 -2.277) 5.743 2.701 ( -1.934 1.168 5.180) 5.651 2.850 ( -0.472 -4.522 -0.187) 4.550 2.917 ( -4.897 -2.878 1.500) 5.875 2.940 ( -0.356 -0.703 2.457) 2.580 3.044 ( -6.731 -1.478 2.102) 7.204 3.612 ( 5.763 -9.679 0.879) 11.299 3.923 ( -4.999 6.178 2.306) 8.275 4.185 ( 6.339 9.282 -0.092) 11.240 4.363 ( 10.434 7.885 2.656) 13.346 4.779 ( -1.489 -1.483 -1.807) 2.771 4.978 ( -5.727 7.745 2.729) 10.011 5.179 ( -13.551 5.462 10.468) 17.973 5.501 ( -1.757 -4.662 0.991) 5.080 5.765 ( 20.787 12.588 -0.288) 24.303 6.421 ( 7.830 5.441 -5.074) 10.801 6.682 ( 1.601 8.802 -8.372) 12.253 7.264 ( -11.082 -5.764 6.530) 14.095 7.502 ( -6.278 4.867 1.438) 8.073 7.875 ( -9.811 0.900 -5.528) 11.298 8.254 ( 9.548 -11.212 2.227) 14.894 8.452 ( 11.186 -1.113 -9.280) 14.576 8.842 ( 0.154 10.278 9.662) 14.108 9.062 ( 0.546 9.880 1.044) 9.950 9.180 ( 0.226 13.985 -10.040) 17.217 9.774 ( 7.303 -0.888 -7.961) 10.840 10.094 ( -2.411 3.243 -10.709) 11.446 10.255 ( 6.066 -1.864 -5.807) 8.602 10.481 ( 13.932 4.685 -0.113) 14.699 11.070 ( -7.892 -14.951 4.237) 17.429 11.149 ( -10.828 -7.906 11.185) 17.460 12.634 ( -0.537 7.701 0.458) 7.734 13.007 ( 1.424 -0.985 -5.120) 5.405 13.187 ( 2.776 -1.416 -5.544) 6.360 15.124 ( -2.142 -3.590 4.070) 5.834 15.376 ( -6.814 0.562 -9.065) 11.354 16.403 ( 3.209 -17.040 4.382) 17.885 17.786 ( -3.570 13.566 0.255) 14.030 18.816 ( 1.888 -6.654 3.552) 7.775 19.212 ( 6.909 7.891 3.578) 11.082 21.772 ( -0.944 3.481 -7.016) 7.889 23.234 ( -0.628 -0.227 -3.106) 3.177 23.641 ( -2.193 -5.672 2.351) 6.520 ======================= Grid point 234 (51/80) ======================= q-point: (-0.50 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.394 ( -9.704 -3.261 3.148) 10.711 2.550 ( -9.109 -2.990 6.318) 11.482 2.702 ( 5.521 2.241 3.753) 7.042 2.791 ( -2.344 -0.392 -0.630) 2.458 2.826 ( 1.048 4.574 -0.354) 4.706 2.894 ( 6.225 0.151 0.535) 6.250 2.944 ( 1.384 -0.643 -0.991) 1.820 3.026 ( 3.557 3.799 5.104) 7.290 3.617 ( 4.923 -8.659 1.890) 10.138 3.895 ( -3.646 4.203 0.282) 5.571 4.350 ( 0.586 7.350 -1.101) 7.455 4.463 ( -0.904 -6.920 1.001) 7.050 4.776 ( -9.301 5.766 2.941) 11.331 4.866 ( -4.448 2.648 5.753) 7.739 5.038 ( -7.197 7.141 6.566) 12.079 5.344 ( -7.543 -6.956 -0.537) 10.275 6.230 ( 15.027 10.912 0.952) 18.595 6.514 ( -0.852 1.238 -8.884) 9.010 6.684 ( -12.211 3.827 -16.150) 20.605 6.901 ( -6.758 -22.208 13.918) 27.066 7.439 ( -15.348 13.648 1.203) 20.574 7.652 ( -16.117 7.125 4.367) 18.155 8.258 ( 7.030 -15.362 1.060) 16.928 8.645 ( 6.260 -2.676 -4.401) 8.106 8.891 ( 2.792 4.649 -7.764) 9.470 9.158 ( -0.021 11.939 0.515) 11.950 9.417 ( 5.615 15.139 0.085) 16.147 9.740 ( -2.615 -8.829 -13.922) 16.692 9.856 ( -16.211 -15.518 -9.117) 24.222 10.203 ( -15.689 1.873 0.325) 15.804 10.643 ( -2.762 -10.202 -5.616) 11.968 10.965 ( 17.552 -1.420 7.493) 19.138 11.170 ( 10.576 6.785 9.869) 15.978 12.693 ( -0.318 5.612 0.550) 5.648 12.988 ( -2.466 -1.720 -5.764) 6.501 13.182 ( -0.197 -3.976 -5.515) 6.802 15.071 ( -0.796 -1.075 4.424) 4.622 15.339 ( -0.399 5.139 -7.576) 9.163 16.407 ( 13.058 -10.520 3.566) 17.144 17.862 ( -3.145 11.983 -1.337) 12.461 18.776 ( 1.883 -6.737 4.241) 8.181 19.281 ( -3.620 -0.541 3.618) 5.146 21.750 ( -5.015 2.130 -6.986) 8.860 23.180 ( -3.720 -0.739 -2.018) 4.296 23.659 ( 6.990 -0.513 1.646) 7.200 ======================= Grid point 235 (52/80) ======================= q-point: (-0.40 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( -14.970 -1.951 6.403) 16.398 2.315 ( -13.554 -3.295 10.773) 17.624 2.668 ( -5.270 -2.057 -0.901) 5.728 2.806 ( 1.843 -2.009 -4.754) 5.480 2.914 ( 5.234 4.144 1.373) 6.815 3.014 ( 6.671 -0.394 3.052) 7.347 3.049 ( 6.826 2.693 0.938) 7.398 3.151 ( 4.871 5.151 4.430) 8.359 3.592 ( -1.066 -4.180 3.781) 5.737 3.892 ( 1.138 -1.042 -1.396) 2.081 4.266 ( -13.316 -1.809 3.626) 13.918 4.303 ( -5.215 -8.842 -1.957) 10.450 4.509 ( -20.318 5.790 4.399) 21.580 4.859 ( -5.352 1.143 0.751) 5.523 5.111 ( 4.873 6.863 4.896) 9.737 5.162 ( -6.834 -4.268 -6.778) 10.529 6.107 ( -23.978 -10.699 -14.922) 30.201 6.305 ( -18.157 -12.076 -16.313) 27.233 6.673 ( 4.492 -7.649 19.227) 21.175 6.753 ( 0.026 13.200 -3.608) 13.684 7.286 ( -12.150 10.651 10.341) 19.184 7.508 ( -13.113 13.106 6.419) 19.619 8.200 ( 1.623 -11.171 2.345) 11.529 8.601 ( -5.875 -0.229 4.376) 7.329 9.023 ( 8.961 -9.265 -4.489) 13.649 9.193 ( -16.467 -13.018 0.041) 20.991 9.351 ( -6.079 -1.698 -2.268) 6.707 9.552 ( -9.971 -8.236 -12.923) 18.282 9.671 ( 4.315 14.449 -10.846) 18.575 9.820 ( -21.525 -2.752 2.048) 21.797 10.553 ( 1.956 -3.611 -15.051) 15.601 11.316 ( 17.923 2.440 8.170) 19.848 11.460 ( 13.261 5.684 7.193) 16.121 12.716 ( -3.102 1.563 -4.221) 5.467 12.910 ( -2.942 -0.511 0.213) 2.993 13.105 ( -3.413 -4.796 -6.309) 8.629 15.080 ( 1.040 2.122 3.069) 3.874 15.459 ( 6.567 6.789 -6.574) 11.508 16.632 ( 21.177 -4.718 4.392) 22.136 17.895 ( -5.018 8.109 1.011) 9.590 18.751 ( 2.155 -6.867 2.526) 7.627 19.091 ( -13.420 -5.006 0.914) 14.352 21.644 ( -8.577 1.037 -4.269) 9.637 23.140 ( -0.673 1.124 -3.749) 3.971 23.820 ( 9.756 1.628 2.952) 10.322 ======================= Grid point 236 (53/80) ======================= q-point: (-0.30 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( -18.193 1.622 10.744) 21.190 2.033 ( -15.222 -2.546 16.253) 22.413 2.568 ( -3.926 -1.237 -5.692) 7.024 2.780 ( -0.818 -3.773 -7.671) 8.588 3.033 ( 0.946 3.392 4.384) 5.623 3.107 ( 4.841 -1.921 4.848) 7.116 3.184 ( 6.954 1.092 2.249) 7.389 3.271 ( 1.961 3.398 4.775) 6.180 3.429 ( -13.394 -3.509 13.547) 19.371 3.881 ( 1.494 -5.554 -1.429) 5.926 4.043 ( -6.722 -0.445 2.101) 7.057 4.164 ( -2.242 -2.835 -5.160) 6.300 4.252 ( -14.109 4.686 -0.690) 14.883 4.743 ( -9.505 1.772 -1.539) 9.791 4.939 ( -14.190 -7.850 -10.098) 19.104 5.202 ( -1.696 0.458 -4.491) 4.823 5.536 ( -26.993 -8.450 -15.328) 32.171 5.878 ( -15.611 -6.925 -16.843) 23.987 6.480 ( -9.735 -8.938 16.232) 20.932 6.874 ( -11.249 14.188 3.477) 18.437 7.323 ( 3.909 10.370 7.333) 13.289 7.480 ( -4.255 13.413 9.797) 17.146 8.076 ( -5.082 -10.053 3.499) 11.795 8.444 ( -18.323 -4.584 2.525) 19.055 8.584 ( -14.835 -15.106 8.825) 22.938 8.835 ( -22.167 -13.020 5.126) 26.214 9.268 ( -1.993 -2.783 -3.538) 4.923 9.442 ( 4.316 -3.157 -3.223) 6.244 9.562 ( -5.483 -5.142 -4.244) 8.632 9.945 ( 7.469 17.750 -18.786) 26.903 10.579 ( 2.410 -1.057 -18.803) 18.987 11.606 ( 12.414 2.974 8.079) 15.107 11.712 ( 11.237 1.911 5.342) 12.588 12.575 ( -9.400 -5.017 -6.859) 12.672 12.894 ( -6.023 1.398 -1.660) 6.402 13.019 ( 2.830 -1.535 0.478) 3.255 15.144 ( 2.133 4.958 0.358) 5.410 15.651 ( 7.137 4.280 -7.480) 11.189 17.022 ( 25.692 -0.209 6.730) 26.560 17.856 ( -5.799 3.797 5.357) 8.760 18.574 ( -12.563 -14.923 -2.661) 19.688 18.893 ( -2.933 1.423 0.204) 3.267 21.494 ( -10.421 2.498 -1.253) 10.790 23.166 ( 1.191 1.876 -5.731) 6.147 24.003 ( 8.989 1.488 3.959) 9.935 ======================= Grid point 241 (54/80) ======================= q-point: ( 0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( 10.453 10.184 8.620) 16.950 2.291 ( 8.154 12.296 9.414) 17.501 2.633 ( 1.292 5.107 -3.293) 6.212 2.746 ( -2.960 1.866 -4.322) 5.561 2.960 ( -4.018 -7.643 1.028) 8.695 3.012 ( -1.900 -4.292 4.967) 6.834 3.086 ( -2.382 -4.632 2.224) 5.664 3.227 ( -1.239 -5.576 4.257) 7.124 3.539 ( -1.820 -3.280 0.985) 3.878 3.872 ( 4.266 7.178 3.036) 8.884 4.104 ( -5.260 8.926 3.249) 10.858 4.220 ( 2.025 12.682 -1.218) 12.901 4.717 ( 22.415 12.577 1.916) 25.774 4.843 ( -0.523 3.598 -2.811) 4.595 5.103 ( 4.459 10.167 -5.740) 12.498 5.270 ( 7.083 -3.286 -0.135) 7.810 5.805 ( -6.919 23.198 -1.678) 24.266 6.152 ( 6.721 17.791 -10.380) 21.667 6.514 ( 0.561 6.943 6.128) 9.278 7.187 ( 18.255 -14.408 0.754) 23.268 7.489 ( 12.381 10.693 9.510) 18.923 7.739 ( 10.520 4.942 -0.462) 11.632 8.030 ( -3.384 -0.033 0.091) 3.385 8.598 ( -2.429 -0.624 0.848) 2.647 8.722 ( -2.183 25.044 1.757) 25.200 8.901 ( -1.760 12.401 5.259) 13.584 9.361 ( -4.687 12.416 -15.020) 20.043 9.452 ( 4.558 -1.155 5.097) 6.934 9.769 ( 11.719 22.486 0.556) 25.363 9.977 ( 8.537 -13.156 -14.952) 21.669 10.492 ( -4.866 -3.147 -15.238) 16.303 11.361 ( -7.666 -17.271 6.806) 20.084 11.508 ( -6.966 -11.163 7.941) 15.369 12.683 ( -0.162 10.540 -5.498) 11.889 12.933 ( 1.162 -2.812 3.142) 4.374 13.051 ( 2.978 3.825 -7.687) 9.088 15.143 ( 1.529 -4.647 1.931) 5.260 15.566 ( -0.979 -6.662 -8.190) 10.603 16.559 ( -13.100 -21.765 2.122) 25.492 17.956 ( -1.080 8.150 10.732) 13.519 18.656 ( 2.481 2.757 -0.914) 3.820 19.008 ( 3.020 11.786 0.028) 12.167 21.684 ( 6.095 5.869 -4.654) 9.657 23.177 ( 2.088 -0.977 -4.929) 5.442 23.832 ( -5.830 -9.401 3.437) 11.584 ======================= Grid point 242 (55/80) ======================= q-point: ( 0.30 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( 7.475 5.714 5.969) 11.142 2.519 ( 5.525 7.072 3.664) 9.694 2.700 ( 0.135 4.638 -1.763) 4.963 2.740 ( 0.008 2.669 1.002) 2.851 2.820 ( -3.775 -6.176 1.255) 7.347 2.929 ( -1.367 -3.055 1.678) 3.744 2.995 ( -4.214 -2.202 3.200) 5.731 3.129 ( -4.815 -3.373 3.526) 6.855 3.433 ( 1.169 -10.210 -1.106) 10.336 4.073 ( 1.261 7.031 -0.621) 7.171 4.110 ( 3.887 7.222 5.737) 10.009 4.387 ( 0.872 11.546 2.281) 11.801 4.822 ( -2.513 2.032 -4.295) 5.375 5.085 ( 3.673 8.287 1.331) 9.162 5.328 ( 2.706 -4.218 3.360) 6.033 5.427 ( 19.707 12.988 0.139) 23.602 5.755 ( -15.665 13.094 13.855) 24.674 6.393 ( 4.828 9.742 -4.745) 11.863 6.680 ( 6.980 6.762 -4.764) 10.823 7.220 ( 3.258 -15.379 0.328) 15.724 7.776 ( 4.479 1.481 -10.401) 11.421 7.827 ( -3.508 13.454 -0.153) 13.905 8.086 ( 8.892 -0.067 1.980) 9.110 8.421 ( -9.279 -3.613 -1.448) 10.062 8.976 ( 1.356 21.009 1.269) 21.091 9.107 ( 6.034 12.047 4.124) 14.090 9.357 ( -5.894 9.291 -18.214) 21.279 9.593 ( 11.652 -0.363 3.216) 12.093 10.012 ( 10.499 -8.991 -10.591) 17.413 10.186 ( 4.193 17.045 -0.420) 17.558 10.399 ( 1.177 -0.038 -5.244) 5.375 11.014 ( -8.017 -21.541 5.087) 23.541 11.245 ( -10.316 -10.973 10.172) 18.174 12.765 ( -2.852 10.175 -3.014) 10.988 12.948 ( 3.421 -1.742 -1.957) 4.309 13.119 ( 2.818 -1.300 -6.451) 7.159 15.109 ( -0.358 -3.616 3.478) 5.030 15.491 ( -3.900 0.328 -8.737) 9.574 16.190 ( -3.696 -20.485 -1.033) 20.842 18.011 ( -4.248 13.215 9.322) 16.721 18.679 ( 3.556 -8.337 3.608) 9.756 19.204 ( 4.686 10.743 1.239) 11.786 21.812 ( 2.006 5.282 -7.417) 9.323 23.220 ( 2.536 1.043 -3.778) 4.668 23.632 ( -5.509 -9.299 2.265) 11.043 ======================= Grid point 243 (56/80) ======================= q-point: ( 0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( -3.298 0.249 1.967) 3.848 2.623 ( 1.540 2.372 0.124) 2.830 2.662 ( -2.161 -1.515 6.245) 6.780 2.775 ( 3.545 -3.060 0.940) 4.776 2.821 ( 2.192 6.461 1.332) 6.951 2.900 ( -3.846 0.537 1.741) 4.256 2.939 ( -0.187 -0.108 0.029) 0.218 3.026 ( -2.041 1.064 4.213) 4.801 3.402 ( 6.902 -10.681 0.052) 12.716 4.049 ( -6.933 6.713 1.189) 9.724 4.349 ( 9.903 4.690 4.090) 11.696 4.417 ( -2.695 -1.982 2.205) 4.007 4.836 ( -1.134 6.577 -6.385) 9.236 5.141 ( -5.075 7.176 3.639) 9.513 5.250 ( -7.402 -1.281 4.781) 8.904 5.471 ( -16.714 5.807 9.464) 20.066 6.024 ( 21.512 12.638 7.220) 25.974 6.485 ( 3.032 -6.211 7.897) 10.494 6.785 ( -0.294 -1.892 -4.380) 4.780 7.000 ( -16.251 0.293 -15.870) 22.716 7.783 ( 6.917 -11.405 -15.783) 20.665 7.910 ( -11.566 21.134 3.218) 24.306 8.080 ( -7.847 -1.596 6.565) 10.355 8.410 ( 11.209 -3.728 -5.707) 13.119 9.071 ( -9.439 12.827 -2.279) 16.088 9.287 ( 0.511 11.375 0.299) 11.390 9.455 ( 5.339 12.212 -7.562) 15.323 9.674 ( 1.246 -7.506 -11.893) 14.118 9.975 ( -12.756 -12.585 -6.228) 18.971 10.385 ( 16.670 6.805 1.006) 18.034 10.444 ( -2.302 -4.280 1.477) 5.080 10.784 ( -3.219 -11.530 5.631) 13.229 11.045 ( 4.856 -2.721 10.583) 11.958 12.796 ( -3.319 7.860 -1.386) 8.644 12.987 ( 1.113 -0.852 -4.860) 5.058 13.122 ( 1.574 -4.712 -5.730) 7.584 15.071 ( -0.602 -1.399 4.053) 4.330 15.445 ( -4.767 6.107 -8.075) 11.190 16.057 ( 9.994 -16.214 -2.441) 19.202 18.072 ( -5.080 13.843 6.631) 16.168 18.640 ( 3.739 -10.257 6.180) 12.545 19.324 ( -0.115 3.228 2.346) 3.992 21.854 ( -2.691 3.970 -8.610) 9.855 23.244 ( -2.893 1.401 -2.113) 3.847 23.525 ( 4.232 -5.473 0.766) 6.961 ======================= Grid point 245 (57/80) ======================= q-point: (-0.50 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( -10.278 0.433 4.958) 11.420 2.512 ( -10.103 -0.705 5.462) 11.506 2.729 ( -0.436 0.157 3.396) 3.427 2.758 ( -0.117 -1.502 -3.204) 3.541 2.857 ( 1.183 -2.296 -0.553) 2.642 2.914 ( 5.629 1.303 1.996) 6.113 2.981 ( 4.006 3.649 1.605) 5.652 3.106 ( 4.866 3.764 5.053) 7.960 3.448 ( 8.440 -6.812 -0.690) 10.868 3.981 ( -7.536 4.717 1.790) 9.068 4.277 ( -4.315 -9.309 0.105) 10.261 4.456 ( -5.477 0.128 3.721) 6.623 4.866 ( 0.444 0.163 -3.952) 3.980 4.984 ( -20.332 9.433 6.092) 23.227 5.194 ( -2.279 7.495 6.848) 10.405 5.269 ( -10.035 1.735 -2.837) 10.572 6.237 ( -5.038 -19.028 8.556) 21.463 6.436 ( -2.641 -7.327 5.627) 9.608 6.615 ( -6.997 3.592 -7.885) 11.137 6.900 ( -2.819 16.349 -9.993) 19.367 7.703 ( -13.754 6.644 -2.135) 15.423 7.857 ( -12.696 11.444 -0.433) 17.098 8.009 ( 4.626 -6.425 2.824) 8.406 8.549 ( 8.985 -6.044 -4.325) 11.660 8.987 ( -9.665 4.967 -2.567) 11.166 9.341 ( -10.855 -4.788 8.113) 14.373 9.452 ( -11.333 -9.032 -5.216) 15.402 9.562 ( -3.328 -10.306 -17.609) 20.673 9.725 ( 3.976 14.825 -6.944) 16.847 10.254 ( -25.293 0.746 5.312) 25.855 10.444 ( 4.088 -7.397 -9.353) 12.606 10.957 ( 24.664 1.205 6.334) 25.493 11.265 ( 14.065 1.885 9.299) 16.966 12.809 ( -3.832 4.851 -3.836) 7.275 12.940 ( -2.526 -3.600 -1.053) 4.522 13.101 ( -0.227 -2.262 -6.813) 7.182 15.076 ( 1.356 1.348 3.677) 4.145 15.462 ( 0.297 5.685 -7.621) 9.513 16.202 ( 19.747 -7.666 -1.502) 21.235 18.074 ( -6.926 5.943 7.913) 12.079 18.635 ( 4.581 -4.663 4.069) 7.700 19.247 ( -9.035 -2.408 1.452) 9.462 21.799 ( -6.788 2.063 -7.422) 10.267 23.185 ( -3.243 1.273 -3.036) 4.621 23.643 ( 10.720 -0.881 1.765) 10.900 ======================= Grid point 253 (58/80) ======================= q-point: ( 0.30 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( 3.273 3.865 1.841) 5.389 2.619 ( 1.513 3.707 1.539) 4.290 2.690 ( -0.540 -3.737 1.804) 4.184 2.718 ( -3.184 -2.618 2.916) 5.049 2.868 ( -0.154 5.527 1.095) 5.636 2.901 ( 2.642 -0.001 1.359) 2.972 2.953 ( -1.301 -2.207 4.045) 4.788 3.091 ( 1.342 0.546 2.428) 2.827 3.245 ( -4.985 -7.502 -0.402) 9.016 4.188 ( 8.764 4.192 0.424) 9.724 4.259 ( -4.380 7.007 2.174) 8.545 4.435 ( -2.707 -5.654 6.560) 9.073 4.916 ( 1.444 4.819 -7.233) 8.810 5.201 ( 1.886 3.299 0.001) 3.800 5.245 ( 0.841 -2.790 3.654) 4.674 5.690 ( 21.052 13.179 10.413) 26.932 6.032 ( -19.226 12.721 16.846) 28.553 6.307 ( -0.421 -19.272 14.889) 24.357 6.795 ( 3.563 6.038 -14.899) 16.466 7.169 ( 10.821 8.787 -16.015) 21.232 7.560 ( -10.414 -13.134 -17.629) 24.326 8.123 ( 6.897 6.686 3.400) 10.190 8.164 ( 6.020 7.701 3.920) 10.531 8.323 ( -7.603 -6.282 -2.781) 10.247 9.279 ( 10.501 9.038 -15.013) 20.429 9.440 ( -8.573 13.494 0.470) 15.994 9.519 ( 6.557 -5.458 -1.196) 8.615 9.532 ( -3.122 7.511 -9.489) 12.498 9.888 ( 13.913 1.247 -2.053) 14.118 10.234 ( -12.401 -9.545 -2.828) 15.902 10.569 ( -8.643 -4.101 4.665) 10.643 10.666 ( 12.912 6.757 6.351) 15.897 11.009 ( -8.673 -12.575 9.701) 18.096 12.924 ( 2.625 -0.211 -0.568) 2.694 12.940 ( -0.205 6.513 -5.649) 8.624 13.061 ( -1.272 -4.018 -6.365) 7.633 15.064 ( -0.103 -0.871 3.869) 3.967 15.559 ( 4.169 6.155 -7.533) 10.583 15.840 ( -8.252 -13.469 -5.131) 16.608 18.249 ( 3.901 9.756 9.699) 14.299 18.495 ( -3.471 -8.699 7.081) 11.742 19.348 ( 1.501 3.428 1.523) 4.040 21.900 ( 1.641 2.686 -9.222) 9.745 23.278 ( 3.598 4.729 -1.980) 6.263 23.452 ( -5.185 -7.976 0.161) 9.514 ======================= Grid point 327 (59/80) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 0.000 -0.000 14.451) 14.451 1.666 ( 0.000 0.000 14.451) 14.451 2.373 ( 0.000 -0.000 -9.779) 9.779 2.373 ( 0.000 0.000 -9.779) 9.779 2.908 ( 0.000 -0.000 7.510) 7.510 3.347 ( 0.000 0.000 24.056) 24.056 3.511 ( 0.000 -0.000 1.451) 1.451 3.511 ( 0.000 0.000 1.451) 1.451 3.554 ( 0.000 0.000 12.565) 12.565 3.598 ( 0.000 -0.000 -11.171) 11.171 3.598 ( 0.000 -0.000 -11.171) 11.171 3.655 ( 0.000 0.000 -7.435) 7.435 4.028 ( -0.000 -0.000 -18.873) 18.873 4.128 ( 0.000 -0.000 2.537) 2.537 4.128 ( 0.000 0.000 2.537) 2.537 4.681 ( 0.000 -0.000 -3.689) 3.689 4.681 ( -0.000 0.000 -3.689) 3.689 5.330 ( 0.000 -0.000 -13.581) 13.581 6.294 ( 0.000 0.000 8.154) 8.154 6.439 ( 0.000 -0.000 0.791) 0.791 6.439 ( 0.000 0.000 0.791) 0.791 7.341 ( -0.000 0.000 -3.289) 3.289 8.019 ( 0.000 -0.000 3.556) 3.556 8.019 ( -0.000 0.000 3.556) 3.556 8.671 ( 0.000 -0.000 16.174) 16.174 8.671 ( 0.000 0.000 16.174) 16.174 9.386 ( 0.000 0.000 -0.054) 0.054 9.485 ( 0.000 0.000 -1.792) 1.792 9.485 ( 0.000 -0.000 -1.792) 1.792 10.213 ( 0.000 -0.000 -11.867) 11.867 10.213 ( 0.000 0.000 -11.867) 11.867 12.049 ( 0.000 0.000 -2.405) 2.405 12.080 ( 0.000 -0.000 1.475) 1.475 12.080 ( -0.000 0.000 1.475) 1.475 12.270 ( 0.000 -0.000 -0.212) 0.212 13.724 ( 0.000 0.000 2.264) 2.264 15.225 ( 0.000 -0.000 -1.891) 1.891 15.225 ( 0.000 0.000 -1.891) 1.891 17.662 ( 0.000 -0.000 1.282) 1.282 17.662 ( 0.000 0.000 1.282) 1.282 18.912 ( 0.000 -0.000 -0.078) 0.078 18.912 ( -0.000 0.000 -0.078) 0.078 20.892 ( 0.000 -0.000 2.416) 2.416 23.076 ( 0.000 0.000 -3.736) 3.736 24.313 ( -0.000 0.000 1.192) 1.192 ======================= Grid point 328 (60/80) ======================= q-point: ( 0.10 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 10.931 6.311 15.145) 19.715 1.791 ( 8.155 4.708 9.844) 13.623 2.360 ( 0.816 0.471 -5.972) 6.046 2.417 ( 2.176 1.256 -11.005) 11.288 2.988 ( 5.859 3.382 4.483) 8.115 3.334 ( -1.339 -0.773 16.388) 16.461 3.456 ( -3.668 -2.118 3.037) 5.212 3.491 ( -2.348 -1.356 0.262) 2.724 3.530 ( -0.610 -0.352 15.926) 15.941 3.737 ( 11.509 6.644 -8.973) 16.034 3.785 ( 14.449 8.342 -6.370) 17.859 3.850 ( 13.862 8.003 -9.775) 18.755 3.971 ( 0.753 0.435 -9.147) 9.188 4.061 ( -2.492 -1.439 4.776) 5.576 4.191 ( -2.259 -1.305 -7.298) 7.751 4.788 ( 7.022 4.054 -6.312) 10.275 4.800 ( 11.829 6.829 -0.792) 13.682 5.354 ( 3.075 1.775 -11.874) 12.393 6.327 ( 3.988 2.302 5.986) 7.552 6.607 ( 11.386 6.574 3.019) 13.490 6.872 ( 33.951 19.602 0.016) 39.203 7.373 ( 2.324 1.342 -4.446) 5.193 8.004 ( -1.247 -0.720 2.693) 3.054 8.067 ( 5.641 3.257 4.407) 7.864 8.562 ( -5.889 -3.400 18.165) 19.396 8.716 ( 0.781 0.451 9.806) 9.848 9.371 ( -3.080 -1.778 -1.300) 3.786 9.474 ( 1.688 0.975 4.047) 4.492 9.477 ( -4.722 -2.726 2.692) 6.081 10.093 ( -6.408 -3.699 -19.427) 20.789 10.170 ( -2.767 -1.597 -10.482) 10.958 11.995 ( -3.405 -1.966 2.119) 4.466 12.048 ( -3.030 -1.750 1.040) 3.650 12.140 ( 3.732 2.155 -1.431) 4.541 12.422 ( 11.289 6.518 -1.561) 13.129 13.513 ( -14.395 -8.311 2.925) 16.877 15.242 ( 0.466 0.269 -3.711) 3.750 15.402 ( 11.684 6.746 -1.445) 13.569 17.639 ( -1.064 -0.615 3.262) 3.486 17.759 ( 8.031 4.637 -1.033) 9.331 18.541 ( -27.040 -15.612 3.381) 31.406 18.913 ( -0.063 -0.037 -0.502) 0.507 21.106 ( 14.420 8.325 0.099) 16.651 23.085 ( 0.685 0.396 -3.547) 3.634 24.277 ( -3.077 -1.777 1.276) 3.775 ======================= Grid point 329 (61/80) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( 10.115 5.840 3.880) 12.308 2.084 ( 13.288 7.672 12.620) 19.866 2.409 ( 3.246 1.874 -0.995) 3.878 2.484 ( 3.670 2.119 -10.174) 11.021 3.108 ( 2.720 1.570 1.401) 3.439 3.248 ( -5.346 -3.086 4.392) 7.576 3.356 ( -4.997 -2.885 1.240) 5.901 3.400 ( -5.520 -3.187 -0.886) 6.435 3.635 ( 10.345 5.973 22.830) 25.766 3.900 ( -3.013 -1.740 3.197) 4.725 3.927 ( 1.327 0.766 0.018) 1.533 4.006 ( -6.831 -3.944 -6.923) 10.496 4.119 ( 16.762 9.678 -13.981) 23.877 4.321 ( 20.613 11.901 0.439) 23.806 4.359 ( 21.233 12.259 -3.212) 24.727 5.000 ( 11.378 6.569 -6.622) 14.712 5.111 ( 13.164 7.600 -2.923) 15.479 5.501 ( 9.922 5.729 -9.274) 14.740 6.453 ( 5.309 3.065 6.230) 8.740 6.876 ( 10.387 5.997 6.642) 13.710 7.441 ( 4.334 2.502 -11.068) 12.146 7.769 ( 36.415 21.024 0.500) 42.051 7.987 ( 2.408 1.390 -0.354) 2.802 8.294 ( 12.222 7.056 4.719) 14.881 8.439 ( -3.793 -2.190 19.706) 20.187 8.730 ( 2.130 1.230 4.751) 5.350 9.145 ( -15.002 -8.661 0.771) 17.340 9.340 ( -4.833 -2.791 1.126) 5.694 9.569 ( 6.625 3.825 11.322) 13.664 10.045 ( 0.841 0.486 -23.883) 23.903 10.086 ( -4.355 -2.514 -11.337) 12.403 11.885 ( -6.246 -3.606 3.524) 8.028 11.934 ( -6.977 -4.028 0.672) 8.084 12.250 ( 5.744 3.316 -0.430) 6.646 12.698 ( 11.313 6.531 -2.918) 13.385 13.206 ( -10.575 -6.106 2.609) 12.487 15.246 ( -0.058 -0.034 -4.486) 4.486 15.575 ( 1.488 0.859 -2.480) 3.017 17.611 ( -1.398 -0.807 4.565) 4.842 17.782 ( -24.780 -14.307 -5.906) 29.217 18.153 ( 14.792 8.540 11.423) 20.548 18.912 ( 0.052 0.030 -1.016) 1.018 21.407 ( 10.278 5.934 -2.738) 12.180 23.102 ( 0.710 0.410 -3.541) 3.635 24.170 ( -6.191 -3.574 1.380) 7.281 ======================= Grid point 330 (62/80) ======================= q-point: ( 0.30 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( 9.654 5.574 -0.956) 11.189 2.357 ( 9.836 5.679 8.387) 14.118 2.497 ( 4.048 2.337 3.167) 5.647 2.591 ( 5.739 3.313 -5.488) 8.604 3.044 ( -6.260 -3.614 0.921) 7.287 3.141 ( -5.850 -3.378 0.735) 6.795 3.241 ( -4.583 -2.646 2.373) 5.799 3.242 ( -7.900 -4.561 -1.487) 9.242 3.818 ( -3.136 -1.810 2.902) 4.640 3.882 ( -1.306 -0.754 -7.962) 8.103 3.947 ( 8.112 4.684 18.386) 20.635 3.973 ( 8.890 5.132 5.480) 11.636 4.521 ( 15.870 9.163 -12.765) 22.333 4.769 ( 17.157 9.906 0.083) 19.812 4.776 ( 12.400 7.159 1.340) 14.381 5.318 ( 15.684 9.055 0.504) 18.117 5.365 ( 8.325 4.806 -5.827) 11.241 5.819 ( 17.196 9.928 -6.197) 20.801 6.503 ( -1.537 -0.887 5.718) 5.988 7.058 ( 5.935 3.427 6.176) 9.225 7.592 ( 7.111 4.106 -16.973) 18.855 7.905 ( -3.143 -1.814 -6.975) 7.862 8.297 ( -1.366 -0.788 16.466) 16.542 8.477 ( 3.800 2.194 4.133) 6.027 8.689 ( 24.864 14.355 6.945) 29.538 8.845 ( -8.919 -5.150 -2.128) 10.517 8.919 ( 12.643 7.300 8.733) 17.012 9.289 ( 3.153 1.820 -1.925) 4.118 9.790 ( 11.775 6.798 14.986) 20.235 9.985 ( -2.769 -1.599 -16.319) 16.629 10.064 ( 0.576 0.332 -19.349) 19.361 11.702 ( -9.565 -5.522 4.208) 11.819 11.718 ( -11.861 -6.848 0.388) 13.701 12.394 ( 6.385 3.687 0.743) 7.411 12.907 ( 5.744 3.316 -3.391) 7.449 13.054 ( -2.111 -1.219 0.738) 2.547 15.239 ( -0.616 -0.356 -3.600) 3.670 15.484 ( -7.893 -4.557 -3.504) 9.764 17.193 ( -22.348 -12.902 0.846) 25.819 17.578 ( -1.231 -0.711 4.057) 4.299 18.654 ( 23.511 13.574 6.895) 28.010 18.914 ( 0.112 0.065 -1.079) 1.086 21.571 ( 4.278 2.470 -3.845) 6.259 23.121 ( 1.072 0.619 -3.837) 4.032 23.996 ( -8.661 -5.001 1.441) 10.104 ======================= Grid point 331 (63/80) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( 8.679 5.011 -3.740) 10.697 2.538 ( 6.405 3.698 3.436) 8.155 2.572 ( 1.786 1.031 5.225) 5.618 2.738 ( 5.742 3.315 1.316) 6.759 2.904 ( -5.776 -3.335 -1.289) 6.793 2.981 ( -5.480 -3.164 0.359) 6.338 3.056 ( -7.477 -4.317 -1.506) 8.764 3.129 ( -5.268 -3.042 3.306) 6.924 3.767 ( -1.214 -0.701 1.035) 1.743 3.906 ( 0.810 0.468 -3.414) 3.540 3.985 ( 2.977 1.719 5.903) 6.831 4.340 ( 15.515 8.958 9.079) 20.084 4.783 ( 6.509 3.758 -3.731) 8.391 4.917 ( 0.778 0.449 3.647) 3.756 5.105 ( 10.382 5.994 -5.970) 13.392 5.482 ( 1.705 0.984 -6.415) 6.710 5.670 ( 14.242 8.223 12.728) 20.796 6.224 ( 15.655 9.038 -2.472) 18.245 6.421 ( -4.290 -2.477 -4.231) 6.514 7.172 ( 3.764 2.173 3.051) 5.310 7.663 ( -1.679 -0.969 -11.029) 11.198 7.788 ( -7.125 -4.114 -7.399) 11.065 8.246 ( -0.689 -0.398 6.526) 6.574 8.586 ( 5.573 3.218 2.727) 6.989 8.708 ( -3.440 -1.986 -11.136) 11.824 9.016 ( 6.811 3.933 18.678) 20.266 9.162 ( 8.056 4.651 14.890) 17.557 9.532 ( 10.359 5.981 -9.660) 15.375 9.812 ( -5.056 -2.919 -11.330) 12.746 10.119 ( 5.788 3.342 -9.139) 11.323 10.273 ( 21.726 12.543 2.029) 25.169 11.386 ( -16.600 -9.584 0.092) 19.168 11.457 ( -10.824 -6.249 5.029) 13.472 12.529 ( 4.912 2.836 0.767) 5.723 12.943 ( -0.471 -0.272 -2.570) 2.627 13.099 ( 3.211 1.854 -1.974) 4.201 15.218 ( -1.205 -0.696 -0.937) 1.678 15.287 ( -7.646 -4.415 -3.589) 9.531 16.792 ( -12.028 -6.944 1.982) 14.030 17.563 ( 0.102 0.059 1.065) 1.072 18.914 ( -0.218 -0.126 -0.209) 0.327 19.132 ( 16.226 9.368 5.734) 19.594 21.626 ( 0.889 0.513 -3.855) 3.989 23.156 ( 1.852 1.069 -3.350) 3.975 23.793 ( -7.992 -4.614 1.421) 9.338 ======================= Grid point 332 (64/80) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.527 ( -4.848 -2.799 2.764) 6.244 2.644 ( 5.877 3.393 -2.676) 7.295 2.667 ( 2.157 1.246 2.275) 3.374 2.736 ( -1.964 -1.134 0.450) 2.312 2.842 ( -0.214 -0.124 0.847) 0.882 2.942 ( -1.103 -0.637 1.621) 2.062 2.945 ( -0.998 -0.576 -0.483) 1.250 3.043 ( 0.909 0.525 2.482) 2.695 3.764 ( 0.974 0.562 -1.097) 1.571 3.873 ( -2.947 -1.702 4.341) 5.516 4.094 ( 4.976 2.873 -5.573) 8.004 4.596 ( 2.770 1.599 3.356) 4.637 4.834 ( -2.133 -1.231 1.647) 2.963 4.905 ( 2.093 1.208 3.671) 4.395 5.155 ( -5.603 -3.235 5.978) 8.808 5.446 ( -4.470 -2.580 -1.519) 5.380 6.017 ( 16.162 9.331 4.962) 19.311 6.298 ( -8.002 -4.620 -13.204) 16.116 6.447 ( 1.756 1.014 -3.262) 3.840 7.213 ( -0.476 -0.275 3.469) 3.512 7.570 ( -4.773 -2.756 -0.857) 5.577 7.608 ( -6.664 -3.847 3.230) 8.345 8.317 ( 6.955 4.016 -9.272) 12.267 8.639 ( -2.227 -1.286 6.041) 6.566 8.646 ( -1.896 -1.095 -8.960) 9.224 9.166 ( 6.120 3.533 16.640) 18.079 9.357 ( 9.695 5.597 10.517) 15.360 9.583 ( -3.886 -2.244 -14.798) 15.464 9.686 ( -6.111 -3.528 -15.412) 16.951 10.231 ( -1.855 -1.071 -0.065) 2.143 10.694 ( 3.878 2.239 -0.677) 4.529 11.052 ( -2.272 -1.312 1.225) 2.895 11.294 ( -0.423 -0.244 6.150) 6.169 12.609 ( 1.770 1.022 -1.393) 2.473 12.926 ( -0.922 -0.533 -2.019) 2.282 13.139 ( 0.026 0.015 -2.353) 2.353 15.184 ( -0.545 -0.315 -2.546) 2.623 15.186 ( -1.413 -0.816 2.349) 2.860 16.647 ( -0.486 -0.281 2.647) 2.706 17.586 ( 1.854 1.070 -3.139) 3.799 18.903 ( -0.659 -0.381 1.262) 1.474 19.349 ( 1.923 1.110 2.742) 3.528 21.627 ( -0.639 -0.369 -3.109) 3.195 23.174 ( -1.212 -0.700 -1.069) 1.761 23.689 ( 0.288 0.166 0.845) 0.908 ======================= Grid point 334 (65/80) ======================= q-point: (-0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( -9.659 -5.577 5.517) 12.443 2.555 ( -6.445 -3.721 2.910) 7.990 2.707 ( -0.472 -0.273 -6.843) 6.864 2.733 ( -7.668 -4.427 1.011) 8.912 2.865 ( 6.808 3.931 2.567) 8.269 2.985 ( 5.924 3.420 -0.108) 6.842 3.026 ( 6.942 4.008 1.392) 8.136 3.138 ( 4.884 2.820 2.279) 6.082 3.787 ( -4.073 -2.352 6.108) 7.709 3.811 ( 2.986 1.724 -3.090) 4.630 4.170 ( 0.531 0.306 -9.376) 9.396 4.458 ( -10.306 -5.950 -2.419) 12.144 4.657 ( -13.326 -7.694 8.198) 17.435 4.970 ( -8.229 -4.751 6.669) 11.609 5.007 ( 1.430 0.826 -3.746) 4.094 5.322 ( -4.409 -2.545 8.050) 9.524 5.970 ( -19.719 -11.385 -16.608) 28.183 6.262 ( -16.740 -9.665 -7.328) 20.672 6.390 ( 13.984 8.074 -0.996) 16.178 7.171 ( -2.104 -1.215 6.209) 6.667 7.444 ( -7.326 -4.230 7.331) 11.194 7.548 ( 1.462 0.844 15.421) 15.513 8.526 ( -5.772 -3.333 7.444) 9.992 8.545 ( 10.787 6.228 -22.061) 25.334 8.628 ( 1.600 0.924 -1.918) 2.663 9.271 ( 2.586 1.493 8.859) 9.348 9.405 ( -12.605 -7.277 -13.561) 19.893 9.473 ( -11.710 -6.761 -14.086) 19.526 9.590 ( 7.179 4.145 9.800) 12.836 9.981 ( -15.353 -8.864 5.003) 18.420 10.398 ( -15.617 -9.016 -9.621) 20.439 11.361 ( 16.816 9.708 2.605) 19.591 11.442 ( 10.417 6.014 6.287) 13.572 12.598 ( -2.900 -1.674 -5.869) 6.757 12.911 ( -0.092 -0.053 0.644) 0.652 13.100 ( -3.188 -1.841 -2.099) 4.238 15.159 ( -0.829 -0.478 4.427) 4.529 15.266 ( 7.170 4.139 -1.416) 8.399 16.766 ( 10.645 6.146 3.949) 12.910 17.640 ( 2.449 1.414 -5.994) 6.628 18.887 ( -0.627 -0.362 2.340) 2.450 19.216 ( -12.913 -7.456 -1.874) 15.028 21.595 ( -2.276 -1.314 -1.035) 2.825 23.117 ( -2.551 -1.473 0.438) 2.978 23.798 ( 7.797 4.502 0.841) 9.042 ======================= Grid point 335 (66/80) ======================= q-point: (-0.30 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( -10.501 -6.063 9.008) 15.105 2.404 ( -6.985 -4.033 9.639) 12.568 2.522 ( -9.603 -5.544 -4.141) 11.837 2.654 ( -3.657 -2.111 -9.382) 10.288 3.031 ( 6.670 3.851 2.321) 8.044 3.146 ( 6.707 3.872 0.048) 7.745 3.205 ( 7.779 4.491 2.091) 9.223 3.236 ( 3.496 2.018 2.812) 4.920 3.712 ( -2.071 -1.196 8.857) 9.174 3.896 ( 4.092 2.362 -4.301) 6.390 4.054 ( -9.868 -5.697 -2.704) 11.711 4.266 ( -5.352 -3.090 -10.103) 11.843 4.282 ( -17.397 -10.044 9.340) 22.153 4.772 ( -10.015 -5.782 1.503) 11.662 4.862 ( -12.956 -7.480 -7.242) 16.621 5.264 ( -3.215 -1.856 3.809) 5.319 5.427 ( -25.407 -14.669 -12.022) 31.705 5.795 ( -20.197 -11.661 -5.990) 24.079 6.590 ( 1.612 0.931 -2.755) 3.324 7.177 ( 3.761 2.172 6.137) 7.518 7.204 ( -12.979 -7.494 10.129) 18.089 7.637 ( 5.506 3.179 18.206) 19.284 8.415 ( -4.179 -2.413 8.309) 9.608 8.560 ( -8.380 -4.838 -2.032) 9.887 8.842 ( -4.633 -2.675 -15.340) 16.246 8.982 ( -4.184 -2.416 -13.862) 14.680 9.073 ( -20.475 -11.821 -5.422) 24.257 9.321 ( 3.159 1.824 -3.054) 4.758 9.695 ( 0.802 0.463 11.155) 11.194 9.728 ( -6.207 -3.584 11.598) 13.634 10.179 ( -3.076 -1.776 -21.171) 21.467 11.682 ( 9.565 5.522 5.735) 12.445 11.697 ( 12.042 6.953 2.433) 14.116 12.482 ( -6.647 -3.838 -7.802) 10.944 12.884 ( -4.830 -2.789 -0.637) 5.614 13.052 ( 1.979 1.143 0.793) 2.419 15.152 ( 0.246 0.142 4.424) 4.433 15.468 ( 8.791 5.076 -1.624) 10.280 17.120 ( 19.274 11.128 6.764) 23.260 17.686 ( 1.386 0.800 -5.954) 6.166 18.803 ( -21.069 -12.164 -6.490) 25.179 18.879 ( 0.019 0.011 2.213) 2.213 21.514 ( -4.898 -2.828 1.586) 5.874 23.084 ( -0.337 -0.194 -0.399) 0.557 23.995 ( 8.465 4.887 1.446) 9.881 ======================= Grid point 336 (67/80) ======================= q-point: (-0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( -9.230 -5.329 12.973) 16.790 2.179 ( -12.718 -7.342 11.743) 18.803 2.362 ( -3.529 -2.038 -6.427) 7.610 2.553 ( -4.810 -2.777 -11.315) 12.605 3.091 ( -2.298 -1.327 3.144) 4.114 3.285 ( 4.673 2.698 2.664) 6.018 3.326 ( 5.518 3.186 2.667) 6.907 3.365 ( 5.883 3.397 2.455) 7.224 3.630 ( -6.379 -3.683 16.911) 18.445 3.883 ( -12.495 -7.214 4.445) 15.097 3.899 ( -1.182 -0.682 -0.731) 1.548 4.011 ( 1.410 0.814 -3.990) 4.309 4.178 ( -1.925 -1.111 -11.192) 11.411 4.423 ( -23.848 -13.769 -10.695) 29.542 4.440 ( -19.304 -11.145 -8.309) 23.789 4.927 ( -15.098 -8.717 -1.943) 17.542 5.103 ( -10.268 -5.928 -2.841) 12.192 5.462 ( -8.322 -4.804 -6.465) 11.581 6.490 ( -7.875 -4.547 2.210) 9.358 6.886 ( -13.773 -7.952 8.998) 18.272 7.307 ( 5.290 3.054 -0.473) 6.127 7.729 ( -10.881 -6.282 8.472) 15.154 7.925 ( -23.995 -13.853 0.734) 27.716 8.274 ( -9.156 -5.286 6.890) 12.620 8.690 ( -9.344 -5.395 5.925) 12.309 8.694 ( -1.046 -0.604 -0.904) 1.509 9.217 ( 8.511 4.914 -6.212) 11.626 9.500 ( 8.695 5.020 -14.012) 17.238 9.643 ( 2.404 1.388 11.658) 11.984 9.653 ( -3.457 -1.996 4.153) 5.760 10.183 ( 1.658 0.957 -19.396) 19.490 11.870 ( 6.659 3.845 4.444) 8.881 11.918 ( 7.230 4.174 2.231) 8.642 12.315 ( -7.342 -4.239 -6.431) 10.641 12.685 ( -11.070 -6.391 -1.616) 12.884 13.212 ( 10.885 6.284 2.245) 12.768 15.168 ( 1.098 0.634 2.791) 3.065 15.589 ( -0.070 -0.040 -3.550) 3.551 17.584 ( 16.927 9.773 11.158) 22.506 17.700 ( -0.164 -0.094 -3.725) 3.730 18.385 ( -9.502 -5.486 -9.294) 14.379 18.888 ( 0.623 0.360 1.218) 1.415 21.356 ( -9.163 -5.290 2.329) 10.834 23.086 ( 0.136 0.079 -2.036) 2.042 24.168 ( 6.241 3.603 1.576) 7.377 ======================= Grid point 337 (68/80) ======================= q-point: (-0.10 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( -5.106 -2.948 15.485) 16.570 1.865 ( -13.112 -7.570 10.821) 18.609 2.335 ( 0.758 0.438 -6.233) 6.295 2.446 ( -4.143 -2.392 -11.640) 12.584 2.983 ( -5.425 -3.132 4.984) 8.004 3.337 ( 0.726 0.419 17.096) 17.116 3.465 ( 4.765 2.751 0.456) 5.521 3.470 ( 3.116 1.799 2.306) 4.273 3.536 ( -0.346 -0.200 14.963) 14.969 3.644 ( -6.434 -3.715 -2.457) 7.825 3.842 ( -15.251 -8.805 -9.919) 20.212 3.883 ( -15.702 -9.066 -10.370) 20.887 3.952 ( -2.021 -1.167 -7.000) 7.378 4.145 ( -0.971 -0.561 -2.767) 2.986 4.179 ( -0.670 -0.387 -7.012) 7.055 4.713 ( -4.836 -2.792 0.026) 5.584 4.842 ( -10.834 -6.255 -4.759) 13.385 5.349 ( -2.340 -1.351 -11.640) 11.949 6.329 ( -4.514 -2.606 5.566) 7.626 6.590 ( -11.157 -6.441 5.008) 13.822 6.897 ( -35.057 -20.240 -2.495) 40.557 7.360 ( -0.491 -0.283 -3.257) 3.306 7.959 ( 4.705 2.717 6.985) 8.849 8.080 ( -5.429 -3.134 3.389) 7.126 8.619 ( 0.911 0.526 15.974) 16.009 8.690 ( 0.260 0.150 8.659) 8.664 9.366 ( 4.489 2.591 -0.883) 5.258 9.466 ( -3.345 -1.931 3.530) 5.232 9.563 ( -3.965 -2.289 -1.456) 4.804 9.983 ( 16.738 9.664 -11.176) 22.326 10.214 ( 0.779 0.450 -14.927) 14.955 11.991 ( 3.847 2.221 2.106) 4.916 12.039 ( 3.381 1.952 1.901) 4.342 12.163 ( -5.471 -3.159 -3.377) 7.163 12.417 ( -10.887 -6.285 -1.015) 12.612 13.517 ( 14.089 8.134 2.546) 16.466 15.197 ( 1.316 0.760 0.443) 1.583 15.433 ( -11.994 -6.925 -4.274) 14.494 17.685 ( -0.943 -0.545 -1.039) 1.505 17.693 ( -2.873 -1.659 4.955) 5.963 18.593 ( 20.909 12.072 -1.493) 24.189 18.903 ( 0.591 0.341 0.363) 0.773 21.090 ( -12.905 -7.450 1.711) 14.999 23.082 ( -0.370 -0.213 -3.315) 3.342 24.277 ( 3.143 1.815 1.329) 3.865 ======================= Grid point 339 (69/80) ======================= q-point: ( 0.10 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 10.311 7.828 12.031) 17.673 2.058 ( 4.121 14.755 9.482) 18.016 2.359 ( 2.611 1.086 -4.368) 5.203 2.500 ( 0.433 5.457 -10.519) 11.858 3.081 ( 3.357 4.619 2.503) 6.235 3.294 ( -3.719 -3.635 6.764) 8.532 3.354 ( -3.005 -7.815 -0.104) 8.373 3.438 ( -0.469 -3.446 2.777) 4.450 3.584 ( 3.145 6.539 19.580) 20.881 3.885 ( 0.458 -0.852 0.608) 1.143 3.885 ( 11.444 9.414 0.349) 14.823 4.026 ( -2.586 -2.349 -10.513) 11.078 4.117 ( 0.674 5.357 1.631) 5.641 4.176 ( 5.573 23.115 -13.735) 27.460 4.317 ( 8.921 21.466 -7.643) 24.470 4.932 ( 12.934 8.811 -2.486) 15.846 4.987 ( 3.010 11.988 -4.207) 13.056 5.431 ( 5.127 6.438 -8.643) 11.935 6.457 ( 4.327 10.393 5.508) 12.533 6.840 ( 9.797 14.493 6.556) 18.682 7.321 ( 3.761 2.955 -5.785) 7.506 7.529 ( 16.836 29.474 -1.582) 33.980 7.932 ( 2.570 -5.184 7.080) 9.144 8.226 ( 7.461 12.916 4.659) 15.627 8.559 ( -6.160 4.557 13.508) 15.530 8.701 ( 0.997 -0.908 3.202) 3.474 9.312 ( -3.189 -10.223 1.122) 10.767 9.360 ( -10.667 -0.445 -3.490) 11.232 9.573 ( -0.953 4.821 10.401) 11.504 9.891 ( 7.644 -10.445 -13.701) 18.848 10.174 ( -3.032 -0.352 -17.183) 17.452 11.912 ( -3.040 -6.654 2.959) 7.891 11.957 ( -3.194 -6.093 2.125) 7.200 12.261 ( 2.235 8.292 -3.252) 9.183 12.614 ( 7.016 11.142 -2.160) 13.343 13.280 ( -7.535 -12.503 2.659) 14.839 15.208 ( 2.207 -2.236 -0.924) 3.275 15.571 ( 2.004 5.353 -3.336) 6.618 17.537 ( -7.738 -13.388 2.783) 15.712 17.927 ( 15.421 9.167 3.394) 18.258 18.212 ( -18.841 -6.676 -1.528) 20.047 18.900 ( 0.484 -0.890 -0.226) 1.038 21.317 ( 8.195 10.450 -0.064) 13.280 23.092 ( 0.630 0.101 -2.972) 3.040 24.205 ( -3.085 -5.516 1.440) 6.482 ======================= Grid point 340 (70/80) ======================= q-point: ( 0.20 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( 10.333 8.932 5.490) 14.720 2.279 ( 6.473 10.195 7.926) 14.445 2.438 ( 4.154 2.221 -1.714) 5.013 2.573 ( 2.031 5.475 -6.608) 8.819 3.114 ( -5.253 -2.443 1.777) 6.060 3.171 ( -1.012 -4.173 1.955) 4.718 3.224 ( -3.939 -7.244 0.187) 8.248 3.364 ( -4.898 -2.153 1.015) 5.446 3.722 ( 1.953 -6.321 8.512) 10.781 3.847 ( 5.567 5.680 7.510) 10.939 3.946 ( -2.542 2.232 -7.424) 8.158 4.054 ( -1.643 8.766 6.349) 10.948 4.439 ( 14.470 19.902 -6.903) 25.557 4.555 ( 15.630 14.033 -1.150) 21.037 4.685 ( 9.394 13.475 -3.487) 16.792 5.197 ( 8.323 9.432 -3.333) 13.013 5.257 ( 12.444 10.836 -6.221) 17.634 5.681 ( 12.328 13.247 -5.571) 18.934 6.589 ( -2.971 9.038 9.311) 13.312 7.128 ( 4.326 16.850 6.183) 18.463 7.405 ( 10.634 -4.252 -14.682) 18.621 7.902 ( -1.219 -5.872 1.856) 6.278 8.085 ( 18.962 5.508 6.704) 20.853 8.468 ( 2.802 6.489 12.593) 14.441 8.623 ( 3.124 18.561 -2.127) 18.942 8.767 ( 7.084 2.256 7.797) 10.774 9.000 ( -11.562 -4.888 -5.269) 13.613 9.355 ( 1.280 9.226 -2.464) 9.634 9.667 ( 6.919 4.605 15.340) 17.447 9.914 ( 3.474 -7.371 -11.052) 13.732 10.122 ( -2.987 1.197 -20.508) 20.759 11.742 ( -6.376 -11.271 2.040) 13.109 11.810 ( -6.356 -7.027 3.308) 10.036 12.393 ( 2.516 9.355 -1.529) 9.808 12.832 ( 7.150 6.263 -3.142) 10.011 13.077 ( -4.297 -6.086 1.756) 7.654 15.215 ( 1.304 -2.419 -2.296) 3.581 15.559 ( -4.370 -3.111 -3.078) 6.185 17.135 ( -10.599 -29.658 1.454) 31.528 17.940 ( -16.454 12.751 4.028) 21.203 18.386 ( 21.330 14.435 2.969) 25.926 18.907 ( 0.946 0.228 -0.750) 1.228 21.520 ( 5.790 5.072 -2.439) 8.075 23.104 ( 0.977 -0.133 -3.128) 3.280 24.060 ( -6.005 -7.389 1.437) 9.629 ======================= Grid point 341 (71/80) ======================= q-point: ( 0.30 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.390 ( 6.431 8.435 -0.727) 10.631 2.475 ( 6.951 5.918 5.348) 10.580 2.530 ( 3.591 1.633 1.170) 4.115 2.691 ( 4.709 5.926 -0.430) 7.581 2.959 ( -5.300 -5.461 0.023) 7.610 3.058 ( -7.180 -5.481 0.428) 9.043 3.091 ( -4.539 -4.934 0.401) 6.716 3.238 ( -7.190 -1.330 1.514) 7.467 3.642 ( 3.393 -10.951 1.078) 11.515 3.931 ( -0.784 3.565 -3.224) 4.870 4.089 ( 0.838 8.957 6.972) 11.382 4.179 ( 9.521 12.486 8.326) 17.772 4.742 ( 3.807 7.553 -3.240) 9.058 4.898 ( 5.111 6.756 -2.066) 8.720 5.018 ( 16.513 17.224 -3.091) 24.060 5.389 ( 6.908 0.805 -2.864) 7.521 5.594 ( 10.395 15.337 3.019) 18.772 6.063 ( 13.291 13.346 -2.680) 19.025 6.542 ( -7.513 4.610 4.890) 10.080 7.334 ( -2.992 21.821 1.952) 22.111 7.564 ( 10.294 -5.244 -18.137) 21.504 7.747 ( -4.026 -14.641 0.085) 15.185 8.228 ( 1.970 -3.036 13.287) 13.771 8.511 ( -1.177 -2.217 -2.974) 3.892 8.823 ( -2.813 5.926 -7.816) 10.204 8.879 ( 7.554 2.052 9.479) 12.294 9.043 ( 14.891 8.559 7.831) 18.876 9.575 ( 0.187 19.416 1.103) 19.448 9.850 ( 1.090 0.374 -3.074) 3.283 9.949 ( 13.640 0.076 -2.580) 13.882 10.138 ( 5.615 6.660 -12.489) 15.227 11.463 ( -9.832 -16.108 1.071) 18.902 11.591 ( -10.334 -7.644 4.338) 13.566 12.525 ( 2.160 8.334 -0.384) 8.617 12.940 ( 0.603 0.059 -2.078) 2.164 13.039 ( 3.991 -0.465 -1.355) 4.241 15.204 ( 0.308 -2.648 -1.525) 3.072 15.402 ( -8.422 -3.166 -3.509) 9.658 16.694 ( -4.781 -28.311 0.773) 28.722 17.836 ( -13.709 17.400 4.017) 22.512 18.811 ( 11.796 -1.235 1.151) 11.917 19.002 ( 9.105 11.510 2.862) 14.952 21.623 ( 1.842 2.920 -3.603) 4.989 23.131 ( 1.999 0.610 -3.291) 3.899 23.860 ( -7.325 -8.517 1.369) 11.317 ======================= Grid point 342 (72/80) ======================= q-point: ( 0.40 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.541 ( 3.154 2.170 -3.282) 5.043 2.571 ( 1.964 0.038 4.355) 4.777 2.656 ( 5.078 8.016 1.613) 9.625 2.797 ( -1.670 1.583 2.962) 3.750 2.839 ( -1.087 -3.058 -0.692) 3.318 2.942 ( 0.017 -0.443 0.219) 0.494 2.949 ( -5.452 -4.231 -0.514) 6.920 3.106 ( -5.905 -0.458 2.593) 6.466 3.621 ( 5.956 -10.418 0.413) 12.008 3.942 ( -2.538 3.517 -0.794) 4.409 4.182 ( -2.201 13.645 1.794) 13.937 4.468 ( 11.371 2.939 4.505) 12.579 4.771 ( 0.425 -4.291 0.938) 4.412 5.015 ( -1.257 9.176 1.334) 9.358 5.296 ( -4.409 10.246 -0.103) 11.155 5.469 ( 0.609 1.022 -4.473) 4.628 5.905 ( 10.697 14.591 13.664) 22.672 6.310 ( 5.154 2.199 -3.568) 6.643 6.511 ( -4.612 8.304 -8.227) 12.566 7.418 ( -9.439 6.380 7.595) 13.692 7.504 ( -4.180 -1.576 -1.813) 4.820 7.642 ( 3.419 -8.015 -13.971) 16.465 8.246 ( 3.994 0.212 -0.044) 4.000 8.461 ( 4.328 -11.983 5.017) 13.692 8.758 ( -7.055 4.109 -10.363) 13.193 9.138 ( 12.160 9.435 8.228) 17.452 9.324 ( 4.710 10.050 15.832) 19.335 9.587 ( -4.557 -2.889 -9.218) 10.681 9.823 ( -7.718 2.856 -15.603) 17.640 10.204 ( 10.872 7.600 -0.144) 13.265 10.495 ( 17.402 7.021 1.425) 18.819 11.109 ( -10.044 -15.834 0.130) 18.752 11.334 ( -8.107 -6.627 5.515) 11.834 12.622 ( 0.506 5.881 -0.706) 5.945 12.932 ( -0.320 -0.628 -2.060) 2.178 13.102 ( 3.072 -1.696 -2.439) 4.274 15.172 ( -0.789 -2.630 0.343) 2.767 15.262 ( -5.447 1.379 -2.570) 6.179 16.441 ( 5.498 -22.564 0.383) 23.227 17.806 ( -10.511 18.391 1.364) 21.227 18.861 ( 2.632 -4.833 0.761) 5.555 19.293 ( 7.837 6.060 3.687) 10.570 21.655 ( -0.967 2.500 -3.725) 4.589 23.177 ( 1.196 1.163 -2.198) 2.760 23.677 ( -2.952 -6.788 1.073) 7.479 ======================= Grid point 343 (73/80) ======================= q-point: (-0.50 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( -7.326 -2.475 3.809) 8.620 2.625 ( -2.331 -2.108 0.407) 3.170 2.699 ( -2.040 0.432 -2.688) 3.402 2.814 ( 3.643 4.501 0.807) 5.846 2.826 ( -4.812 -1.148 0.930) 5.034 2.915 ( 5.794 0.623 1.511) 6.020 2.943 ( 1.955 0.490 0.743) 2.148 3.110 ( 3.370 4.493 2.377) 6.098 3.629 ( 6.667 -10.068 -0.234) 12.078 3.914 ( -4.545 3.704 1.401) 6.028 4.267 ( -3.638 11.807 -5.701) 13.607 4.492 ( -3.902 -9.740 1.360) 10.580 4.792 ( 2.294 -0.335 -0.471) 2.366 5.006 ( -8.942 4.274 4.114) 10.731 5.194 ( -12.397 6.552 8.121) 16.204 5.369 ( -6.461 -4.638 3.644) 8.748 6.237 ( -14.984 1.229 -16.811) 22.553 6.289 ( 9.579 14.099 1.972) 17.159 6.424 ( -7.716 -2.316 -4.540) 9.248 7.244 ( -0.723 -13.308 17.958) 22.363 7.480 ( -11.413 14.998 1.784) 18.931 7.619 ( 0.592 -0.785 -5.924) 6.006 8.383 ( 8.285 -6.041 0.671) 10.276 8.415 ( 6.985 -5.886 -5.482) 10.653 8.692 ( -5.380 4.483 -4.484) 8.315 9.377 ( -4.758 -2.753 -7.768) 9.516 9.405 ( 4.072 10.804 7.604) 13.825 9.538 ( 3.781 2.495 6.399) 7.840 9.631 ( -13.510 -5.538 -13.385) 19.808 10.210 ( -14.478 -0.057 -0.089) 14.478 10.545 ( -11.532 -12.218 -3.721) 17.208 11.076 ( 18.405 0.131 3.480) 18.732 11.336 ( 9.348 4.290 5.201) 11.526 12.651 ( -2.552 2.913 -3.424) 5.169 12.920 ( -0.585 0.174 -0.904) 1.091 13.099 ( -0.119 -3.945 -2.193) 4.516 15.148 ( 0.454 -1.314 2.626) 2.972 15.250 ( 0.476 5.229 -1.490) 5.458 16.440 ( 16.386 -15.584 0.434) 22.618 17.834 ( -8.025 18.808 -1.413) 20.498 18.845 ( 1.684 -5.468 2.267) 6.154 19.329 ( -5.779 -2.843 0.523) 6.461 21.644 ( -2.862 1.855 -2.733) 4.371 23.156 ( -3.284 -0.889 -0.164) 3.406 23.682 ( 7.574 -0.731 0.532) 7.628 ======================= Grid point 344 (74/80) ======================= q-point: (-0.40 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( -11.596 -0.258 6.855) 13.473 2.495 ( -7.265 -2.309 5.167) 9.209 2.619 ( -6.661 -5.515 -4.530) 9.763 2.705 ( -5.298 -0.926 -3.446) 6.387 2.946 ( 7.734 3.210 1.294) 8.473 3.058 ( 8.048 3.054 0.397) 8.617 3.070 ( 6.833 2.103 1.993) 7.422 3.229 ( 4.164 5.118 2.525) 7.064 3.648 ( 5.903 -7.666 1.204) 9.750 3.879 ( -2.612 2.723 0.885) 3.876 4.224 ( -11.087 -1.182 -5.202) 12.304 4.300 ( -5.852 -3.804 -2.520) 7.420 4.632 ( -21.683 4.618 6.814) 23.193 4.877 ( -4.887 -4.264 0.847) 6.540 5.006 ( -12.331 -2.649 -3.162) 13.002 5.278 ( -2.403 -0.685 7.116) 7.542 5.779 ( -27.050 -9.035 -15.045) 32.244 6.078 ( -21.094 -6.168 -5.170) 22.577 6.653 ( 4.232 17.552 -5.131) 18.770 7.117 ( 1.284 -12.830 21.442) 25.020 7.397 ( -13.703 11.420 0.735) 17.853 7.661 ( 1.539 5.620 7.875) 9.796 8.317 ( 2.649 -13.073 8.374) 15.750 8.642 ( -0.850 4.155 -13.846) 14.481 8.676 ( 11.800 1.651 -4.909) 12.886 9.166 ( -21.857 -17.812 -5.419) 28.712 9.219 ( -5.427 -9.462 -16.497) 19.777 9.479 ( -9.742 11.064 9.447) 17.509 9.683 ( 4.329 4.719 7.430) 9.809 9.891 ( -18.661 -1.937 5.334) 19.505 10.225 ( -6.967 -7.376 -16.039) 18.979 11.438 ( 19.093 1.097 3.594) 19.459 11.588 ( 11.271 5.729 4.413) 13.392 12.584 ( -6.776 0.210 -6.254) 9.223 12.922 ( -0.790 1.057 0.144) 1.327 13.032 ( -1.294 -4.361 -0.933) 4.644 15.149 ( 0.452 0.068 3.503) 3.533 15.381 ( 6.954 6.182 -1.365) 9.403 16.686 ( 25.604 -8.842 1.388) 27.123 17.890 ( -7.284 18.088 -1.416) 19.551 18.801 ( -0.187 -8.817 1.973) 9.037 19.069 ( -16.127 -5.783 -2.932) 17.382 21.591 ( -4.820 0.704 -0.610) 4.909 23.099 ( -1.751 -0.286 -0.230) 1.789 23.862 ( 10.787 1.946 1.083) 11.014 ======================= Grid point 345 (75/80) ======================= q-point: (-0.30 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( -13.474 2.126 9.937) 16.877 2.328 ( -10.430 -3.758 11.525) 15.992 2.433 ( -6.804 -2.413 -7.170) 10.175 2.609 ( -4.659 -2.234 -8.599) 10.031 3.109 ( 3.173 3.735 2.433) 5.471 3.179 ( 7.914 -2.412 1.691) 8.445 3.208 ( 6.338 1.759 0.929) 6.643 3.347 ( 3.777 4.382 2.692) 6.380 3.686 ( 1.240 -0.616 9.768) 9.866 3.864 ( -0.159 -3.061 -0.048) 3.065 4.011 ( -5.547 -1.883 -6.124) 8.474 4.130 ( -11.067 -3.428 1.829) 11.729 4.301 ( -18.939 5.026 3.410) 19.889 4.653 ( -17.422 -8.383 -7.634) 20.786 4.718 ( -16.128 -4.694 -6.744) 18.100 5.164 ( -11.278 -2.272 -0.221) 11.507 5.265 ( -19.718 -4.504 -8.741) 22.034 5.656 ( -18.825 -2.121 -4.044) 19.371 6.680 ( -11.893 2.561 1.319) 12.237 7.067 ( -5.160 0.019 15.655) 16.483 7.283 ( -4.581 5.892 -6.646) 9.993 7.771 ( 2.169 8.312 13.327) 15.856 8.142 ( -11.770 -16.712 1.405) 20.489 8.504 ( -14.955 -1.760 5.332) 15.975 8.734 ( -7.207 -2.728 -3.445) 8.441 8.809 ( -10.037 -10.564 -0.333) 14.575 9.079 ( 8.690 1.116 -13.594) 16.173 9.369 ( -4.471 1.237 -3.313) 5.701 9.669 ( -4.987 -2.630 14.658) 15.705 9.763 ( -0.205 6.896 0.846) 6.951 10.158 ( 0.931 -0.768 -21.395) 21.429 11.727 ( 12.958 1.116 3.404) 13.444 11.808 ( 9.079 2.527 3.486) 10.048 12.436 ( -9.094 -1.435 -5.691) 10.824 12.823 ( -9.049 -2.247 -2.160) 9.571 13.075 ( 7.832 0.824 1.995) 8.124 15.169 ( 0.733 1.766 1.997) 2.765 15.554 ( 5.721 2.751 -2.379) 6.779 17.119 ( 29.877 -3.528 2.939) 30.228 17.938 ( -6.738 16.245 2.711) 17.795 18.493 ( -17.007 -17.027 -5.534) 24.694 18.894 ( -1.694 0.524 0.255) 1.791 21.488 ( -7.839 0.313 0.671) 7.874 23.088 ( -0.089 0.593 -1.628) 1.735 24.059 ( 9.322 1.596 1.512) 9.578 ======================= Grid point 350 (76/80) ======================= q-point: ( 0.20 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.333 ( 9.547 7.820 7.085) 14.230 2.459 ( 2.592 7.403 5.204) 9.413 2.527 ( 0.941 6.906 -5.777) 9.053 2.688 ( 2.827 6.074 -1.782) 6.933 2.977 ( -4.867 -8.596 0.470) 9.889 3.077 ( -3.341 -6.337 1.236) 7.270 3.129 ( -1.443 -3.694 1.644) 4.293 3.297 ( -1.962 -4.544 2.134) 5.390 3.542 ( -5.529 -8.311 -0.188) 9.984 3.938 ( 5.064 3.224 2.138) 6.373 4.098 ( 0.160 10.064 -0.875) 10.103 4.286 ( 2.654 12.827 3.896) 13.665 4.774 ( 4.415 4.970 -2.124) 6.979 4.824 ( 14.857 14.499 5.528) 21.483 4.936 ( 7.283 17.259 -6.505) 19.830 5.309 ( 5.393 3.261 1.505) 6.479 5.619 ( 7.757 23.739 -10.045) 26.919 6.027 ( 10.939 19.341 -2.357) 22.345 6.767 ( -9.727 8.195 13.381) 18.461 7.131 ( 16.339 -14.099 -6.148) 22.439 7.594 ( 10.735 17.197 0.638) 20.283 7.721 ( -5.640 -9.775 -0.008) 11.285 8.155 ( 0.910 1.729 10.316) 10.500 8.600 ( -10.407 -1.912 -8.206) 13.390 8.737 ( 7.310 3.438 9.035) 12.120 8.922 ( 6.926 15.335 -0.900) 16.850 9.029 ( -6.798 6.218 -16.006) 18.468 9.708 ( 14.992 4.130 11.100) 19.106 9.753 ( -0.304 4.216 3.142) 5.267 9.824 ( 7.327 14.919 0.525) 16.629 10.138 ( -1.027 1.082 -19.379) 19.437 11.453 ( -9.108 -17.396 2.256) 19.765 11.643 ( -5.842 -9.969 4.278) 12.321 12.579 ( 2.933 8.492 -3.642) 9.694 12.937 ( 2.051 4.176 -2.916) 5.491 12.980 ( -0.777 -3.395 1.172) 3.674 15.168 ( 0.710 -2.081 0.579) 2.274 15.462 ( -2.498 -5.713 -2.431) 6.692 16.575 ( -14.586 -25.107 0.160) 29.036 18.131 ( 1.778 5.880 5.177) 8.033 18.639 ( 3.863 7.163 -0.556) 8.157 19.000 ( 4.750 11.306 -0.460) 12.272 21.611 ( 3.576 4.146 -2.096) 5.863 23.105 ( 1.443 0.635 -1.907) 2.474 23.880 ( -6.008 -10.318 1.228) 12.003 ======================= Grid point 351 (77/80) ======================= q-point: ( 0.30 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 5.370 2.926 4.439) 7.556 2.537 ( 0.520 2.576 -2.241) 3.454 2.656 ( 4.733 9.446 -0.068) 10.565 2.788 ( 0.961 -0.301 1.213) 1.577 2.854 ( -1.634 -0.718 1.969) 2.658 2.940 ( -2.883 -5.126 -0.224) 5.886 3.043 ( -5.733 -1.236 0.743) 5.911 3.193 ( -5.285 -2.827 2.160) 6.371 3.420 ( 2.830 -10.766 -0.044) 11.131 4.030 ( -0.635 6.171 -2.331) 6.627 4.237 ( 6.911 5.110 5.714) 10.321 4.449 ( -0.015 12.946 2.204) 13.132 4.754 ( -2.186 -2.564 -1.606) 3.733 5.069 ( 5.028 8.111 -1.347) 9.638 5.376 ( 0.480 -1.519 0.281) 1.618 5.465 ( 17.275 24.476 0.426) 29.961 5.952 ( 3.130 20.398 5.616) 21.387 6.305 ( 1.984 10.295 0.445) 10.494 6.683 ( -5.095 8.646 2.720) 10.397 7.258 ( 12.979 -22.766 -1.258) 26.236 7.428 ( -6.744 -13.638 -13.703) 20.476 7.894 ( -3.174 26.091 1.427) 26.322 8.179 ( 1.930 -2.076 7.928) 8.420 8.386 ( -5.910 -7.791 -3.775) 10.482 8.903 ( -1.331 1.905 -5.537) 6.005 9.052 ( 5.357 13.514 -6.253) 15.825 9.255 ( 12.256 12.300 6.733) 18.624 9.666 ( -4.700 -3.785 0.851) 6.094 9.923 ( 7.382 -2.096 -1.450) 7.810 10.059 ( 2.147 10.862 -5.597) 12.406 10.366 ( 13.411 17.451 0.157) 22.009 11.077 ( -9.891 -22.030 1.081) 24.173 11.405 ( -9.067 -10.942 4.768) 14.989 12.695 ( 0.476 8.074 -2.476) 8.459 12.930 ( -0.712 -0.545 -0.097) 0.902 13.018 ( 3.630 -1.959 -3.058) 5.134 15.152 ( 0.048 -2.242 0.637) 2.331 15.375 ( -4.325 1.005 -2.924) 5.316 16.162 ( -3.531 -23.981 -0.927) 24.258 18.164 ( -8.022 14.461 4.832) 17.229 18.723 ( 5.502 -6.037 0.635) 8.193 19.237 ( 7.043 10.184 1.775) 12.509 21.691 ( 0.993 3.636 -3.740) 5.310 23.159 ( 2.751 2.642 -1.983) 4.299 23.664 ( -5.806 -10.697 0.883) 12.203 ======================= Grid point 352 (78/80) ======================= q-point: ( 0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( -1.992 -0.830 1.235) 2.487 2.611 ( 1.222 2.075 -0.897) 2.570 2.747 ( -0.961 -2.746 2.435) 3.794 2.777 ( 2.605 -0.468 -0.557) 2.705 2.849 ( 2.002 3.397 1.040) 4.078 2.923 ( -5.163 2.971 -0.713) 5.999 2.958 ( -1.348 1.027 2.380) 2.921 3.109 ( -0.378 0.968 2.693) 2.887 3.400 ( 6.775 -11.025 -0.143) 12.941 4.044 ( -4.689 6.428 -0.893) 8.007 4.383 ( 4.655 -1.728 -0.071) 4.966 4.500 ( -5.123 7.037 4.509) 9.803 4.723 ( 1.450 0.521 -4.326) 4.592 5.199 ( -1.800 7.635 2.083) 8.116 5.302 ( -2.214 -5.107 0.975) 5.651 5.685 ( -19.350 14.953 8.071) 25.752 6.255 ( 14.534 19.760 13.710) 28.101 6.410 ( -0.056 7.531 -5.563) 9.363 6.632 ( -16.338 2.669 -17.314) 23.954 7.022 ( 2.466 -22.914 18.036) 29.265 7.420 ( 11.673 -13.945 -19.412) 26.600 7.985 ( -15.492 24.767 3.444) 29.416 8.211 ( 2.732 -5.239 4.593) 7.484 8.280 ( 3.975 -2.482 -5.428) 7.171 8.858 ( -5.909 5.681 -7.580) 11.164 9.287 ( 5.671 3.438 -6.806) 9.503 9.473 ( 3.798 -1.264 2.134) 4.536 9.584 ( -2.948 10.111 9.103) 13.921 9.813 ( -12.225 -2.932 -10.180) 16.176 10.418 ( 19.383 1.439 1.667) 19.508 10.454 ( -12.854 -1.510 -0.374) 12.948 10.861 ( 1.202 -7.434 1.962) 7.782 11.209 ( 3.656 -5.029 4.767) 7.835 12.745 ( -2.959 6.114 -2.476) 7.230 12.926 ( 0.229 0.192 -1.239) 1.274 13.034 ( 2.171 -4.843 -2.443) 5.842 15.132 ( 0.052 -1.318 1.637) 2.102 15.340 ( -4.052 6.418 -2.484) 7.986 16.008 ( 11.343 -19.224 -1.592) 22.378 18.174 ( -8.724 16.890 2.824) 19.219 18.729 ( 3.743 -8.078 2.331) 9.203 19.368 ( 0.032 1.659 1.499) 2.236 21.716 ( -1.976 3.007 -4.040) 5.410 23.211 ( -2.083 2.265 -0.950) 3.221 23.537 ( 4.167 -6.638 0.308) 7.844 ======================= Grid point 354 (79/80) ======================= q-point: (-0.50 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( -6.618 1.690 4.473) 8.165 2.580 ( -3.462 -2.500 0.056) 4.271 2.683 ( -7.844 -1.753 -2.987) 8.574 2.784 ( 0.636 -0.772 1.559) 1.852 2.867 ( -2.182 -0.041 0.796) 2.323 2.932 ( 8.086 0.791 0.365) 8.133 3.026 ( 4.023 5.622 2.061) 7.214 3.191 ( 4.764 3.101 2.563) 6.236 3.430 ( 8.260 -8.270 -0.911) 11.724 4.003 ( -6.255 4.787 0.586) 7.899 4.293 ( -5.441 -8.335 0.544) 9.968 4.475 ( -8.504 5.883 -1.173) 10.407 4.779 ( 3.706 -1.269 -3.739) 5.415 5.056 ( -12.707 0.463 0.764) 12.739 5.323 ( -0.916 2.664 4.965) 5.709 5.346 ( -26.424 6.596 9.390) 28.808 6.153 ( -26.028 -9.863 -14.114) 31.208 6.350 ( -12.415 -0.020 -1.858) 12.553 6.746 ( 10.225 24.819 -3.324) 27.048 6.919 ( 3.539 -14.994 20.798) 25.882 7.520 ( 12.936 -6.993 -11.708) 18.797 7.880 ( -20.047 16.018 1.943) 25.734 8.177 ( 1.543 -4.936 10.427) 11.639 8.433 ( 11.749 -0.857 -9.266) 14.988 8.818 ( -6.786 7.357 -3.388) 10.567 9.205 ( -5.756 -9.499 -15.773) 19.291 9.355 ( -18.076 -14.071 -3.461) 23.167 9.644 ( 3.596 3.676 6.793) 8.520 9.689 ( -2.673 12.436 9.833) 16.077 10.205 ( -5.929 -4.074 -11.572) 13.626 10.349 ( -24.772 -3.938 1.939) 25.158 11.056 ( 24.724 -0.672 3.130) 24.931 11.410 ( 13.802 2.045 4.223) 14.578 12.710 ( -6.133 2.174 -4.012) 7.644 12.938 ( 0.427 1.329 -0.295) 1.427 13.003 ( -0.267 -4.348 -2.027) 4.804 15.136 ( 1.055 0.188 2.074) 2.334 15.366 ( 0.863 4.879 -2.052) 5.363 16.166 ( 22.543 -9.137 -1.337) 24.361 18.186 ( -7.767 12.835 2.579) 15.223 18.703 ( 2.128 -6.830 2.426) 7.554 19.262 ( -10.954 -3.032 -0.301) 11.370 21.684 ( -4.193 1.559 -3.127) 5.458 23.146 ( -4.120 0.072 -0.723) 4.183 23.667 ( 12.093 -0.593 0.545) 12.120 ======================= Grid point 362 (80/80) ======================= q-point: ( 0.30 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.532 ( 0.869 0.309 0.613) 1.107 2.624 ( 2.059 4.889 -0.350) 5.316 2.717 ( -0.869 -2.565 0.770) 2.815 2.758 ( -2.682 -3.848 0.920) 4.780 2.862 ( 1.499 3.873 -0.301) 4.164 2.965 ( 2.594 4.446 2.601) 5.767 3.018 ( 0.050 -1.559 1.601) 2.236 3.142 ( -1.029 -1.777 1.967) 2.843 3.237 ( -4.044 -6.421 -0.274) 7.594 4.157 ( 3.988 5.477 -1.758) 6.999 4.283 ( -1.405 -0.451 0.059) 1.476 4.588 ( 0.057 0.280 8.281) 8.286 4.757 ( 1.118 3.099 -8.317) 8.946 5.207 ( 2.776 5.971 0.756) 6.628 5.308 ( -1.142 -4.545 1.910) 5.061 5.932 ( 18.991 19.631 10.707) 29.337 6.373 ( -11.042 17.917 12.900) 24.685 6.477 ( 2.020 7.590 -5.693) 9.700 6.714 ( 4.756 -24.769 15.352) 29.527 6.851 ( 4.165 3.978 -12.154) 13.449 7.165 ( -11.325 -12.213 -20.797) 26.644 8.157 ( 1.209 0.959 1.968) 2.500 8.234 ( -0.347 -2.365 -4.011) 4.669 8.296 ( 2.531 7.207 5.456) 9.387 8.945 ( 1.758 1.641 -12.607) 12.835 9.282 ( 2.978 8.604 -5.650) 10.716 9.428 ( -2.000 -1.406 -1.566) 2.903 9.691 ( 1.257 8.584 5.731) 10.397 9.897 ( 12.199 2.327 1.972) 12.575 10.164 ( -5.703 0.537 -3.368) 6.645 10.623 ( -10.647 -16.485 1.161) 19.659 10.767 ( 11.750 16.470 2.886) 20.436 11.154 ( -8.324 -13.725 4.080) 16.562 12.832 ( 3.109 5.199 -3.318) 6.907 12.929 ( -1.650 0.559 0.306) 1.769 12.957 ( -0.414 -3.828 -3.243) 5.034 15.121 ( -0.233 -0.761 1.510) 1.707 15.456 ( 4.091 6.766 -2.569) 8.314 15.761 ( -8.864 -15.046 -2.176) 17.598 18.396 ( 4.002 8.229 4.079) 10.019 18.597 ( -2.550 -5.705 2.693) 6.805 19.377 ( 1.735 3.500 0.999) 4.032 21.751 ( 1.135 1.861 -4.381) 4.893 23.248 ( 3.826 6.091 -0.806) 7.238 23.453 ( -5.644 -9.454 0.014) 11.011 =================== 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 3/31500 10.0 5908.959 5908.959 4295.311 -0.000 -0.000 -0.000 3/31500 20.0 899.095 899.095 747.793 -0.000 0.000 -0.000 3/31500 30.0 245.958 245.958 204.357 -0.000 0.000 -0.000 3/31500 40.0 113.236 113.236 94.141 -0.000 -0.000 -0.000 3/31500 50.0 67.645 67.645 56.199 -0.000 -0.000 -0.000 3/31500 60.0 46.445 46.445 38.466 -0.000 -0.000 -0.000 3/31500 70.0 34.741 34.741 28.657 -0.000 -0.000 -0.000 3/31500 80.0 27.545 27.545 22.636 0.000 -0.000 -0.000 3/31500 90.0 22.773 22.773 18.657 0.000 -0.000 -0.000 3/31500 100.0 19.419 19.419 15.872 0.000 -0.000 -0.000 3/31500 110.0 16.950 16.950 13.830 0.000 -0.000 -0.000 3/31500 120.0 15.061 15.061 12.275 0.000 -0.000 -0.000 3/31500 130.0 13.571 13.571 11.052 0.000 -0.000 -0.000 3/31500 140.0 12.365 12.365 10.064 0.000 -0.000 -0.000 3/31500 150.0 11.366 11.366 9.249 0.000 -0.000 -0.000 3/31500 160.0 10.526 10.526 8.563 0.000 -0.000 -0.000 3/31500 170.0 9.807 9.807 7.978 0.000 -0.000 -0.000 3/31500 180.0 9.185 9.185 7.472 0.000 -0.000 -0.000 3/31500 190.0 8.640 8.640 7.030 0.000 -0.000 -0.000 3/31500 200.0 8.159 8.159 6.639 0.000 -0.000 -0.000 3/31500 210.0 7.731 7.731 6.291 -0.000 -0.000 -0.000 3/31500 220.0 7.347 7.347 5.979 -0.000 -0.000 -0.000 3/31500 230.0 7.001 7.001 5.698 -0.000 -0.000 -0.000 3/31500 240.0 6.687 6.687 5.443 -0.000 -0.000 -0.000 3/31500 250.0 6.400 6.400 5.211 -0.000 -0.000 -0.000 3/31500 260.0 6.138 6.138 4.998 -0.000 -0.000 -0.000 3/31500 270.0 5.897 5.897 4.802 -0.000 -0.000 -0.000 3/31500 280.0 5.675 5.675 4.621 -0.000 -0.000 -0.000 3/31500 290.0 5.469 5.469 4.454 -0.000 -0.000 -0.000 3/31500 300.0 5.278 5.278 4.299 -0.000 -0.000 -0.000 3/31500 310.0 5.100 5.100 4.154 -0.000 -0.000 -0.000 3/31500 320.0 4.933 4.933 4.019 -0.000 -0.000 -0.000 3/31500 330.0 4.778 4.778 3.893 -0.000 -0.000 -0.000 3/31500 340.0 4.632 4.632 3.774 -0.000 -0.000 -0.000 3/31500 350.0 4.495 4.495 3.663 -0.000 -0.000 -0.000 3/31500 360.0 4.366 4.366 3.558 -0.000 -0.000 -0.000 3/31500 370.0 4.245 4.245 3.459 -0.000 -0.000 -0.000 3/31500 380.0 4.130 4.130 3.365 -0.000 -0.000 -0.000 3/31500 390.0 4.021 4.021 3.277 -0.000 -0.000 -0.000 3/31500 400.0 3.918 3.918 3.193 -0.000 -0.000 -0.000 3/31500 410.0 3.820 3.820 3.113 -0.000 -0.000 -0.000 3/31500 420.0 3.727 3.727 3.038 -0.000 -0.000 -0.000 3/31500 430.0 3.638 3.638 2.965 -0.000 -0.000 -0.000 3/31500 440.0 3.553 3.553 2.897 -0.000 -0.000 -0.000 3/31500 450.0 3.473 3.473 2.831 -0.000 -0.000 -0.000 3/31500 460.0 3.396 3.396 2.768 -0.000 -0.000 -0.000 3/31500 470.0 3.322 3.322 2.708 -0.000 -0.000 -0.000 3/31500 480.0 3.252 3.252 2.651 -0.000 -0.000 -0.000 3/31500 490.0 3.184 3.184 2.596 -0.000 -0.000 -0.000 3/31500 500.0 3.120 3.120 2.543 -0.000 -0.000 -0.000 3/31500 510.0 3.058 3.058 2.493 -0.000 -0.000 -0.000 3/31500 520.0 2.998 2.998 2.444 -0.000 -0.000 -0.000 3/31500 530.0 2.941 2.941 2.398 -0.000 -0.000 -0.000 3/31500 540.0 2.885 2.885 2.353 -0.000 -0.000 -0.000 3/31500 550.0 2.832 2.832 2.309 -0.000 -0.000 -0.000 3/31500 560.0 2.781 2.781 2.268 -0.000 -0.000 -0.000 3/31500 570.0 2.732 2.732 2.227 -0.000 -0.000 -0.000 3/31500 580.0 2.684 2.684 2.189 -0.000 -0.000 -0.000 3/31500 590.0 2.638 2.638 2.151 -0.000 -0.000 -0.000 3/31500 600.0 2.594 2.594 2.115 -0.000 -0.000 -0.000 3/31500 610.0 2.551 2.551 2.080 -0.000 -0.000 -0.000 3/31500 620.0 2.509 2.509 2.046 -0.000 -0.000 -0.000 3/31500 630.0 2.469 2.469 2.013 -0.000 -0.000 -0.000 3/31500 640.0 2.430 2.430 1.982 -0.000 -0.000 -0.000 3/31500 650.0 2.392 2.392 1.951 -0.000 -0.000 -0.000 3/31500 660.0 2.356 2.356 1.921 -0.000 -0.000 -0.000 3/31500 670.0 2.320 2.320 1.892 -0.000 -0.000 -0.000 3/31500 680.0 2.286 2.286 1.864 -0.000 -0.000 -0.000 3/31500 690.0 2.252 2.252 1.837 -0.000 -0.000 -0.000 3/31500 700.0 2.220 2.220 1.811 -0.000 -0.000 -0.000 3/31500 710.0 2.189 2.189 1.785 -0.000 -0.000 -0.000 3/31500 720.0 2.158 2.158 1.760 -0.000 -0.000 -0.000 3/31500 730.0 2.128 2.128 1.736 -0.000 -0.000 -0.000 3/31500 740.0 2.099 2.099 1.712 -0.000 -0.000 -0.000 3/31500 750.0 2.071 2.071 1.689 -0.000 -0.000 -0.000 3/31500 760.0 2.044 2.044 1.667 -0.000 -0.000 -0.000 3/31500 770.0 2.017 2.017 1.645 -0.000 -0.000 -0.000 3/31500 780.0 1.991 1.991 1.624 -0.000 -0.000 -0.000 3/31500 790.0 1.966 1.966 1.603 -0.000 -0.000 -0.000 3/31500 800.0 1.941 1.941 1.583 -0.000 -0.000 -0.000 3/31500 810.0 1.917 1.917 1.563 -0.000 -0.000 -0.000 3/31500 820.0 1.893 1.893 1.544 -0.000 -0.000 -0.000 3/31500 830.0 1.870 1.870 1.526 -0.000 -0.000 -0.000 3/31500 840.0 1.848 1.848 1.507 -0.000 -0.000 -0.000 3/31500 850.0 1.826 1.826 1.490 -0.000 -0.000 -0.000 3/31500 860.0 1.805 1.805 1.472 -0.000 -0.000 -0.000 3/31500 870.0 1.784 1.784 1.455 -0.000 -0.000 -0.000 3/31500 880.0 1.764 1.764 1.439 -0.000 -0.000 -0.000 3/31500 890.0 1.744 1.744 1.422 -0.000 -0.000 -0.000 3/31500 900.0 1.724 1.724 1.407 -0.000 -0.000 -0.000 3/31500 910.0 1.705 1.705 1.391 -0.000 -0.000 -0.000 3/31500 920.0 1.687 1.687 1.376 -0.000 -0.000 -0.000 3/31500 930.0 1.669 1.669 1.361 -0.000 -0.000 -0.000 3/31500 940.0 1.651 1.651 1.346 -0.000 -0.000 -0.000 3/31500 950.0 1.633 1.633 1.332 -0.000 -0.000 -0.000 3/31500 960.0 1.616 1.616 1.318 -0.000 -0.000 -0.000 3/31500 970.0 1.600 1.600 1.305 -0.000 -0.000 -0.000 3/31500 980.0 1.583 1.583 1.291 -0.000 -0.000 -0.000 3/31500 990.0 1.567 1.567 1.278 -0.000 -0.000 -0.000 3/31500 1000.0 1.551 1.551 1.265 -0.000 -0.000 -0.000 3/31500 Thermal conductivity related properties were written into "kappa-m10107.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:31:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|