----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:16:19]------------------------- 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 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3c (161) Number of symmetry operations in supercell: 72 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.856518841373148 1.649211922012021 4.767785473333328 b -2.856518841373143 1.649211922012021 4.767785473333328 c 0.000000000000002 -3.298423844024048 4.767785473333328 Atomic positions (fractional): *1 Sc 0.77909919900433 0.77909919900433 0.77909919900433 44.956 2 Sc 0.27909919900433 0.27909919900433 0.27909919900433 44.956 *3 Bi 0.99806862317457 0.99806862317457 0.99806862317457 208.980 4 Bi 0.49806862317457 0.49806862317457 0.49806862317457 208.980 *5 O 0.57226876378147 0.12435994731942 0.94777902005357 15.999 6 O 0.62435994731942 0.07226876378147 0.44777902005357 15.999 7 O 0.07226876378147 0.44777902005357 0.62435994731942 15.999 8 O 0.12435994731942 0.94777902005357 0.57226876378147 15.999 9 O 0.94777902005357 0.57226876378147 0.12435994731942 15.999 10 O 0.44777902005357 0.62435994731942 0.07226876378147 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.713037682746291 0.000000000000000 0.000000000000000 b -2.856518841373145 4.947635766036069 0.000000000000000 c 0.000000000000000 0.000000000000000 14.303356420000000 Atomic positions (fractional): *1 Sc 0.66666666666667 0.33333333333333 0.11243253233767 44.956 > 1 2 Sc 0.00000000000000 0.00000000000000 0.27909919900433 44.956 > 2 3 Sc 0.33333333333333 0.66666666666667 0.44576586567100 44.956 > 1 4 Sc 0.66666666666667 0.33333333333333 0.61243253233767 44.956 > 2 5 Sc 0.00000000000000 0.00000000000000 0.77909919900433 44.956 > 1 6 Sc 0.33333333333333 0.66666666666667 0.94576586567100 44.956 > 2 *7 Bi 0.66666666666667 0.33333333333333 0.33140195650790 208.980 > 3 8 Bi 0.33333333333333 0.66666666666667 0.16473528984124 208.980 > 4 9 Bi 0.33333333333333 0.66666666666667 0.66473528984124 208.980 > 3 10 Bi 0.00000000000000 0.00000000000000 0.49806862317457 208.980 > 4 11 Bi 0.00000000000000 0.00000000000000 0.99806862317457 208.980 > 3 12 Bi 0.66666666666667 0.33333333333333 0.83140195650791 208.980 > 4 *13 O 0.35746618672998 0.26702355699791 0.21480257705149 15.999 > 5 14 O 0.57622403693460 0.60035689033124 0.04813591038482 15.999 > 6 15 O 0.02413285339665 0.42377596306540 0.04813591038482 15.999 > 7 16 O 0.90955737026793 0.64253381327002 0.21480257705149 15.999 > 8 17 O 0.73297644300209 0.09044262973207 0.21480257705149 15.999 > 9 18 O 0.39964310966875 0.97586714660335 0.04813591038482 15.999 > 10 19 O 0.02413285339665 0.60035689033124 0.54813591038482 15.999 > 5 20 O 0.24289070360126 0.93369022366458 0.38146924371815 15.999 > 6 21 O 0.69079952006332 0.75710929639874 0.38146924371815 15.999 > 7 22 O 0.57622403693460 0.97586714660335 0.54813591038482 15.999 > 8 23 O 0.39964310966875 0.42377596306540 0.54813591038482 15.999 > 9 24 O 0.06630977633542 0.30920047993668 0.38146924371815 15.999 > 10 25 O 0.69079952006332 0.93369022366458 0.88146924371815 15.999 > 5 26 O 0.90955737026793 0.26702355699791 0.71480257705148 15.999 > 6 27 O 0.35746618672998 0.09044262973207 0.71480257705148 15.999 > 7 28 O 0.24289070360126 0.30920047993668 0.88146924371815 15.999 > 8 29 O 0.06630977633542 0.75710929639874 0.88146924371815 15.999 > 9 30 O 0.73297644300209 0.64253381327002 0.71480257705148 15.999 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.426075365492583 0.000000000000000 0.000000000000000 b -5.713037682746290 9.895271532072138 0.000000000000000 c 0.000000000000000 0.000000000000000 14.303356420000000 Atomic positions (fractional): *1 Sc 0.33333333333333 0.16666666666667 0.11243253233767 44.956 > 1 2 Sc 0.83333333333333 0.16666666666667 0.11243253233767 44.956 > 1 3 Sc 0.33333333333333 0.66666666666667 0.11243253233767 44.956 > 1 4 Sc 0.83333333333333 0.66666666666667 0.11243253233767 44.956 > 1 5 Sc 0.00000000000000 0.00000000000000 0.27909919900433 44.956 > 2 6 Sc 0.50000000000000 0.00000000000000 0.27909919900433 44.956 > 2 7 Sc 0.00000000000000 0.50000000000000 0.27909919900433 44.956 > 2 8 Sc 0.50000000000000 0.50000000000000 0.27909919900433 44.956 > 2 9 Sc 0.16666666666667 0.33333333333333 0.44576586567100 44.956 > 1 10 Sc 0.66666666666667 0.33333333333333 0.44576586567100 44.956 > 1 11 Sc 0.16666666666667 0.83333333333333 0.44576586567100 44.956 > 1 12 Sc 0.66666666666667 0.83333333333333 0.44576586567100 44.956 > 1 13 Sc 0.33333333333333 0.16666666666667 0.61243253233767 44.956 > 2 14 Sc 0.83333333333333 0.16666666666667 0.61243253233767 44.956 > 2 15 Sc 0.33333333333333 0.66666666666667 0.61243253233767 44.956 > 2 16 Sc 0.83333333333333 0.66666666666667 0.61243253233767 44.956 > 2 17 Sc 0.00000000000000 0.00000000000000 0.77909919900433 44.956 > 1 18 Sc 0.50000000000000 0.00000000000000 0.77909919900433 44.956 > 1 19 Sc 0.00000000000000 0.50000000000000 0.77909919900433 44.956 > 1 20 Sc 0.50000000000000 0.50000000000000 0.77909919900433 44.956 > 1 21 Sc 0.16666666666667 0.33333333333333 0.94576586567100 44.956 > 2 22 Sc 0.66666666666667 0.33333333333333 0.94576586567100 44.956 > 2 23 Sc 0.16666666666667 0.83333333333333 0.94576586567100 44.956 > 2 24 Sc 0.66666666666667 0.83333333333333 0.94576586567100 44.956 > 2 *25 Bi 0.33333333333333 0.16666666666667 0.33140195650790 208.980 > 3 26 Bi 0.83333333333333 0.16666666666667 0.33140195650790 208.980 > 3 27 Bi 0.33333333333333 0.66666666666667 0.33140195650790 208.980 > 3 28 Bi 0.83333333333333 0.66666666666667 0.33140195650790 208.980 > 3 29 Bi 0.16666666666667 0.33333333333333 0.16473528984124 208.980 > 4 30 Bi 0.66666666666667 0.33333333333333 0.16473528984124 208.980 > 4 31 Bi 0.16666666666667 0.83333333333333 0.16473528984124 208.980 > 4 32 Bi 0.66666666666667 0.83333333333333 0.16473528984124 208.980 > 4 33 Bi 0.16666666666667 0.33333333333333 0.66473528984124 208.980 > 3 34 Bi 0.66666666666667 0.33333333333333 0.66473528984124 208.980 > 3 35 Bi 0.16666666666667 0.83333333333333 0.66473528984124 208.980 > 3 36 Bi 0.66666666666667 0.83333333333333 0.66473528984124 208.980 > 3 37 Bi 0.00000000000000 0.00000000000000 0.49806862317457 208.980 > 4 38 Bi 0.50000000000000 0.00000000000000 0.49806862317457 208.980 > 4 39 Bi 0.00000000000000 0.50000000000000 0.49806862317457 208.980 > 4 40 Bi 0.50000000000000 0.50000000000000 0.49806862317457 208.980 > 4 41 Bi 0.00000000000000 0.00000000000000 0.99806862317457 208.980 > 3 42 Bi 0.50000000000000 0.00000000000000 0.99806862317457 208.980 > 3 43 Bi 0.00000000000000 0.50000000000000 0.99806862317457 208.980 > 3 44 Bi 0.50000000000000 0.50000000000000 0.99806862317457 208.980 > 3 45 Bi 0.33333333333333 0.16666666666667 0.83140195650791 208.980 > 4 46 Bi 0.83333333333333 0.16666666666667 0.83140195650791 208.980 > 4 47 Bi 0.33333333333333 0.66666666666667 0.83140195650791 208.980 > 4 48 Bi 0.83333333333333 0.66666666666667 0.83140195650791 208.980 > 4 *49 O 0.17873309336499 0.13351177849896 0.21480257705149 15.999 > 5 50 O 0.67873309336499 0.13351177849896 0.21480257705149 15.999 > 5 51 O 0.17873309336499 0.63351177849896 0.21480257705149 15.999 > 5 52 O 0.67873309336499 0.63351177849896 0.21480257705149 15.999 > 5 53 O 0.28811201846730 0.30017844516562 0.04813591038482 15.999 > 6 54 O 0.78811201846730 0.30017844516562 0.04813591038482 15.999 > 6 55 O 0.28811201846730 0.80017844516562 0.04813591038482 15.999 > 6 56 O 0.78811201846730 0.80017844516562 0.04813591038482 15.999 > 6 57 O 0.01206642669832 0.21188798153270 0.04813591038482 15.999 > 7 58 O 0.51206642669832 0.21188798153270 0.04813591038482 15.999 > 7 59 O 0.01206642669832 0.71188798153270 0.04813591038482 15.999 > 7 60 O 0.51206642669832 0.71188798153270 0.04813591038482 15.999 > 7 61 O 0.45477868513397 0.32126690663501 0.21480257705149 15.999 > 8 62 O 0.95477868513397 0.32126690663501 0.21480257705149 15.999 > 8 63 O 0.45477868513397 0.82126690663501 0.21480257705149 15.999 > 8 64 O 0.95477868513397 0.82126690663501 0.21480257705149 15.999 > 8 65 O 0.36648822150104 0.04522131486603 0.21480257705149 15.999 > 9 66 O 0.86648822150104 0.04522131486603 0.21480257705149 15.999 > 9 67 O 0.36648822150104 0.54522131486603 0.21480257705149 15.999 > 9 68 O 0.86648822150104 0.54522131486603 0.21480257705149 15.999 > 9 69 O 0.19982155483438 0.48793357330168 0.04813591038482 15.999 > 10 70 O 0.69982155483438 0.48793357330168 0.04813591038482 15.999 > 10 71 O 0.19982155483438 0.98793357330168 0.04813591038482 15.999 > 10 72 O 0.69982155483438 0.98793357330168 0.04813591038482 15.999 > 10 73 O 0.01206642669832 0.30017844516562 0.54813591038482 15.999 > 5 74 O 0.51206642669832 0.30017844516562 0.54813591038482 15.999 > 5 75 O 0.01206642669832 0.80017844516562 0.54813591038482 15.999 > 5 76 O 0.51206642669832 0.80017844516562 0.54813591038482 15.999 > 5 77 O 0.12144535180063 0.46684511183229 0.38146924371815 15.999 > 6 78 O 0.62144535180063 0.46684511183229 0.38146924371815 15.999 > 6 79 O 0.12144535180063 0.96684511183229 0.38146924371815 15.999 > 6 80 O 0.62144535180063 0.96684511183229 0.38146924371815 15.999 > 6 81 O 0.34539976003166 0.37855464819937 0.38146924371815 15.999 > 7 82 O 0.84539976003166 0.37855464819937 0.38146924371815 15.999 > 7 83 O 0.34539976003166 0.87855464819937 0.38146924371815 15.999 > 7 84 O 0.84539976003166 0.87855464819937 0.38146924371815 15.999 > 7 85 O 0.28811201846730 0.48793357330168 0.54813591038482 15.999 > 8 86 O 0.78811201846730 0.48793357330168 0.54813591038482 15.999 > 8 87 O 0.28811201846730 0.98793357330168 0.54813591038482 15.999 > 8 88 O 0.78811201846730 0.98793357330168 0.54813591038482 15.999 > 8 89 O 0.19982155483438 0.21188798153270 0.54813591038482 15.999 > 9 90 O 0.69982155483438 0.21188798153270 0.54813591038482 15.999 > 9 91 O 0.19982155483438 0.71188798153270 0.54813591038482 15.999 > 9 92 O 0.69982155483438 0.71188798153270 0.54813591038482 15.999 > 9 93 O 0.03315488816771 0.15460023996834 0.38146924371815 15.999 > 10 94 O 0.53315488816771 0.15460023996834 0.38146924371815 15.999 > 10 95 O 0.03315488816771 0.65460023996834 0.38146924371815 15.999 > 10 96 O 0.53315488816771 0.65460023996834 0.38146924371815 15.999 > 10 97 O 0.34539976003166 0.46684511183229 0.88146924371815 15.999 > 5 98 O 0.84539976003166 0.46684511183229 0.88146924371815 15.999 > 5 99 O 0.34539976003166 0.96684511183229 0.88146924371815 15.999 > 5 100 O 0.84539976003166 0.96684511183229 0.88146924371815 15.999 > 5 101 O 0.45477868513397 0.13351177849896 0.71480257705148 15.999 > 6 102 O 0.95477868513397 0.13351177849896 0.71480257705148 15.999 > 6 103 O 0.45477868513397 0.63351177849896 0.71480257705148 15.999 > 6 104 O 0.95477868513397 0.63351177849896 0.71480257705148 15.999 > 6 105 O 0.17873309336499 0.04522131486603 0.71480257705148 15.999 > 7 106 O 0.67873309336499 0.04522131486603 0.71480257705148 15.999 > 7 107 O 0.17873309336499 0.54522131486603 0.71480257705148 15.999 > 7 108 O 0.67873309336499 0.54522131486603 0.71480257705148 15.999 > 7 109 O 0.12144535180063 0.15460023996834 0.88146924371815 15.999 > 8 110 O 0.62144535180063 0.15460023996834 0.88146924371815 15.999 > 8 111 O 0.12144535180063 0.65460023996834 0.88146924371815 15.999 > 8 112 O 0.62144535180063 0.65460023996834 0.88146924371815 15.999 > 8 113 O 0.03315488816771 0.37855464819937 0.88146924371815 15.999 > 9 114 O 0.53315488816771 0.37855464819937 0.88146924371815 15.999 > 9 115 O 0.03315488816771 0.87855464819937 0.88146924371815 15.999 > 9 116 O 0.53315488816771 0.87855464819937 0.88146924371815 15.999 > 9 117 O 0.36648822150104 0.32126690663501 0.71480257705148 15.999 > 10 118 O 0.86648822150104 0.32126690663501 0.71480257705148 15.999 > 10 119 O 0.36648822150104 0.82126690663501 0.71480257705148 15.999 > 10 120 O 0.86648822150104 0.82126690663501 0.71480257705148 15.999 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3370704 -0.0000000 0.0000000 -0.0000000 6.3370704 0.0000000 0.0000000 0.0000000 5.9131099 -------------------------- Born effective charges -------------------------- 1 Sc 4.1201956 0.1333174 0.0000000 -0.1333174 4.1201956 0.0000000 -0.0000000 -0.0000000 3.6547591 2 Sc 4.1201956 -0.1333174 0.0000000 0.1333174 4.1201956 0.0000000 -0.0000000 -0.0000000 3.6547591 3 Bi 4.8338050 0.4199265 0.0000000 -0.4199265 4.8338051 0.0000000 -0.0000000 -0.0000000 4.3478135 4 Bi 4.8338051 -0.4199265 0.0000000 0.4199265 4.8338050 0.0000000 -0.0000000 -0.0000000 4.3478135 5 O -3.3130851 -0.3246399 -0.2467323 -0.0690293 -2.6562487 0.7581729 -0.1942034 0.8362773 -2.6675242 6 O -3.3130851 0.3246399 0.2467323 0.0690293 -2.6562487 0.7581729 0.1942034 0.8362773 -2.6675242 7 O -2.9909215 -0.2550305 0.5332308 -0.5106411 -2.9784122 -0.5927629 0.6271357 -0.5863237 -2.6675242 8 O -2.6499940 -0.3138065 0.7799631 -0.0581959 -3.3193398 -0.1654100 0.8213390 -0.2499536 -2.6675242 9 O -2.9909215 0.2550305 -0.5332308 0.5106411 -2.9784122 -0.5927629 -0.6271357 -0.5863237 -2.6675242 10 O -2.6499940 0.3138065 -0.7799631 0.0581959 -3.3193398 -0.1654100 -0.8213390 -0.2499536 -2.6675242 ---------------------------------------------------------------------------- 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: 7104/7104 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 925 Number of blocks in projector: 450 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: 424 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 117 Use standard eigh solver. Tree of FC basis block matrices: - (925, 910), data: False |-- (117, 114), data: True |-- (384, 380), data: True |-- (424, 416), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.020 Solver_block: 100 / 240 - Time: 1.059 Solver_block: 200 / 240 - Time: 1.036 Solver_block: 240 / 240 - Time: 0.469 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.598 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 7104/7104 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 925 Number of blocks in projector: 450 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: 424 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 117 Use standard eigh solver. Tree of FC basis block matrices: - (925, 910), data: False |-- (117, 114), data: True |-- (384, 380), data: True |-- (424, 416), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:16:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:16:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3c (161) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.856518841373148 1.649211922012021 4.767785473333328 b -2.856518841373143 1.649211922012021 4.767785473333328 c 0.000000000000002 -3.298423844024048 4.767785473333328 Atomic positions (fractional): 1 Sc 0.77909919900433 0.77909919900433 0.77909919900433 44.956 2 Sc 0.27909919900433 0.27909919900433 0.27909919900433 44.956 3 Bi 0.99806862317457 0.99806862317457 0.99806862317457 208.980 4 Bi 0.49806862317457 0.49806862317457 0.49806862317457 208.980 5 O 0.57226876378147 0.12435994731942 0.94777902005357 15.999 6 O 0.62435994731942 0.07226876378147 0.44777902005357 15.999 7 O 0.07226876378147 0.44777902005357 0.62435994731942 15.999 8 O 0.12435994731942 0.94777902005357 0.57226876378147 15.999 9 O 0.94777902005357 0.57226876378147 0.12435994731942 15.999 10 O 0.44777902005357 0.62435994731942 0.07226876378147 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.426075365492583 0.000000000000000 0.000000000000000 b -5.713037682746290 9.895271532072138 0.000000000000000 c 0.000000000000000 0.000000000000000 14.303356420000000 Atomic positions (fractional): 1 Sc 0.33333333333333 0.16666666666667 0.11243253233767 44.956 > 1 2 Sc 0.83333333333333 0.16666666666667 0.11243253233767 44.956 > 1 3 Sc 0.33333333333333 0.66666666666667 0.11243253233767 44.956 > 1 4 Sc 0.83333333333333 0.66666666666667 0.11243253233767 44.956 > 1 5 Sc 0.00000000000000 0.00000000000000 0.27909919900433 44.956 > 5 6 Sc 0.50000000000000 0.00000000000000 0.27909919900433 44.956 > 5 7 Sc 0.00000000000000 0.50000000000000 0.27909919900433 44.956 > 5 8 Sc 0.50000000000000 0.50000000000000 0.27909919900433 44.956 > 5 9 Sc 0.16666666666667 0.33333333333333 0.44576586567100 44.956 > 1 10 Sc 0.66666666666667 0.33333333333333 0.44576586567100 44.956 > 1 11 Sc 0.16666666666667 0.83333333333333 0.44576586567100 44.956 > 1 12 Sc 0.66666666666667 0.83333333333333 0.44576586567100 44.956 > 1 13 Sc 0.33333333333333 0.16666666666667 0.61243253233767 44.956 > 5 14 Sc 0.83333333333333 0.16666666666667 0.61243253233767 44.956 > 5 15 Sc 0.33333333333333 0.66666666666667 0.61243253233767 44.956 > 5 16 Sc 0.83333333333333 0.66666666666667 0.61243253233767 44.956 > 5 17 Sc 0.00000000000000 0.00000000000000 0.77909919900433 44.956 > 1 18 Sc 0.50000000000000 0.00000000000000 0.77909919900433 44.956 > 1 19 Sc 0.00000000000000 0.50000000000000 0.77909919900433 44.956 > 1 20 Sc 0.50000000000000 0.50000000000000 0.77909919900433 44.956 > 1 21 Sc 0.16666666666667 0.33333333333333 0.94576586567100 44.956 > 5 22 Sc 0.66666666666667 0.33333333333333 0.94576586567100 44.956 > 5 23 Sc 0.16666666666667 0.83333333333333 0.94576586567100 44.956 > 5 24 Sc 0.66666666666667 0.83333333333333 0.94576586567100 44.956 > 5 25 Bi 0.33333333333333 0.16666666666667 0.33140195650790 208.980 > 25 26 Bi 0.83333333333333 0.16666666666667 0.33140195650790 208.980 > 25 27 Bi 0.33333333333333 0.66666666666667 0.33140195650790 208.980 > 25 28 Bi 0.83333333333333 0.66666666666667 0.33140195650790 208.980 > 25 29 Bi 0.16666666666667 0.33333333333333 0.16473528984124 208.980 > 29 30 Bi 0.66666666666667 0.33333333333333 0.16473528984124 208.980 > 29 31 Bi 0.16666666666667 0.83333333333333 0.16473528984124 208.980 > 29 32 Bi 0.66666666666667 0.83333333333333 0.16473528984124 208.980 > 29 33 Bi 0.16666666666667 0.33333333333333 0.66473528984124 208.980 > 25 34 Bi 0.66666666666667 0.33333333333333 0.66473528984124 208.980 > 25 35 Bi 0.16666666666667 0.83333333333333 0.66473528984124 208.980 > 25 36 Bi 0.66666666666667 0.83333333333333 0.66473528984124 208.980 > 25 37 Bi 0.00000000000000 0.00000000000000 0.49806862317457 208.980 > 29 38 Bi 0.50000000000000 0.00000000000000 0.49806862317457 208.980 > 29 39 Bi 0.00000000000000 0.50000000000000 0.49806862317457 208.980 > 29 40 Bi 0.50000000000000 0.50000000000000 0.49806862317457 208.980 > 29 41 Bi 0.00000000000000 0.00000000000000 0.99806862317457 208.980 > 25 42 Bi 0.50000000000000 0.00000000000000 0.99806862317457 208.980 > 25 43 Bi 0.00000000000000 0.50000000000000 0.99806862317457 208.980 > 25 44 Bi 0.50000000000000 0.50000000000000 0.99806862317457 208.980 > 25 45 Bi 0.33333333333333 0.16666666666667 0.83140195650791 208.980 > 29 46 Bi 0.83333333333333 0.16666666666667 0.83140195650791 208.980 > 29 47 Bi 0.33333333333333 0.66666666666667 0.83140195650791 208.980 > 29 48 Bi 0.83333333333333 0.66666666666667 0.83140195650791 208.980 > 29 49 O 0.17873309336499 0.13351177849896 0.21480257705149 15.999 > 49 50 O 0.67873309336499 0.13351177849896 0.21480257705149 15.999 > 49 51 O 0.17873309336499 0.63351177849896 0.21480257705149 15.999 > 49 52 O 0.67873309336499 0.63351177849896 0.21480257705149 15.999 > 49 53 O 0.28811201846730 0.30017844516562 0.04813591038482 15.999 > 53 54 O 0.78811201846730 0.30017844516562 0.04813591038482 15.999 > 53 55 O 0.28811201846730 0.80017844516562 0.04813591038482 15.999 > 53 56 O 0.78811201846730 0.80017844516562 0.04813591038482 15.999 > 53 57 O 0.01206642669832 0.21188798153270 0.04813591038482 15.999 > 57 58 O 0.51206642669832 0.21188798153270 0.04813591038482 15.999 > 57 59 O 0.01206642669832 0.71188798153270 0.04813591038482 15.999 > 57 60 O 0.51206642669832 0.71188798153270 0.04813591038482 15.999 > 57 61 O 0.45477868513397 0.32126690663501 0.21480257705149 15.999 > 61 62 O 0.95477868513397 0.32126690663501 0.21480257705149 15.999 > 61 63 O 0.45477868513397 0.82126690663501 0.21480257705149 15.999 > 61 64 O 0.95477868513397 0.82126690663501 0.21480257705149 15.999 > 61 65 O 0.36648822150104 0.04522131486603 0.21480257705149 15.999 > 65 66 O 0.86648822150104 0.04522131486603 0.21480257705149 15.999 > 65 67 O 0.36648822150104 0.54522131486603 0.21480257705149 15.999 > 65 68 O 0.86648822150104 0.54522131486603 0.21480257705149 15.999 > 65 69 O 0.19982155483438 0.48793357330168 0.04813591038482 15.999 > 69 70 O 0.69982155483438 0.48793357330168 0.04813591038482 15.999 > 69 71 O 0.19982155483438 0.98793357330168 0.04813591038482 15.999 > 69 72 O 0.69982155483438 0.98793357330168 0.04813591038482 15.999 > 69 73 O 0.01206642669832 0.30017844516562 0.54813591038482 15.999 > 49 74 O 0.51206642669832 0.30017844516562 0.54813591038482 15.999 > 49 75 O 0.01206642669832 0.80017844516562 0.54813591038482 15.999 > 49 76 O 0.51206642669832 0.80017844516562 0.54813591038482 15.999 > 49 77 O 0.12144535180063 0.46684511183229 0.38146924371815 15.999 > 53 78 O 0.62144535180063 0.46684511183229 0.38146924371815 15.999 > 53 79 O 0.12144535180063 0.96684511183229 0.38146924371815 15.999 > 53 80 O 0.62144535180063 0.96684511183229 0.38146924371815 15.999 > 53 81 O 0.34539976003166 0.37855464819937 0.38146924371815 15.999 > 57 82 O 0.84539976003166 0.37855464819937 0.38146924371815 15.999 > 57 83 O 0.34539976003166 0.87855464819937 0.38146924371815 15.999 > 57 84 O 0.84539976003166 0.87855464819937 0.38146924371815 15.999 > 57 85 O 0.28811201846730 0.48793357330168 0.54813591038482 15.999 > 61 86 O 0.78811201846730 0.48793357330168 0.54813591038482 15.999 > 61 87 O 0.28811201846730 0.98793357330168 0.54813591038482 15.999 > 61 88 O 0.78811201846730 0.98793357330168 0.54813591038482 15.999 > 61 89 O 0.19982155483438 0.21188798153270 0.54813591038482 15.999 > 65 90 O 0.69982155483438 0.21188798153270 0.54813591038482 15.999 > 65 91 O 0.19982155483438 0.71188798153270 0.54813591038482 15.999 > 65 92 O 0.69982155483438 0.71188798153270 0.54813591038482 15.999 > 65 93 O 0.03315488816771 0.15460023996834 0.38146924371815 15.999 > 69 94 O 0.53315488816771 0.15460023996834 0.38146924371815 15.999 > 69 95 O 0.03315488816771 0.65460023996834 0.38146924371815 15.999 > 69 96 O 0.53315488816771 0.65460023996834 0.38146924371815 15.999 > 69 97 O 0.34539976003166 0.46684511183229 0.88146924371815 15.999 > 49 98 O 0.84539976003166 0.46684511183229 0.88146924371815 15.999 > 49 99 O 0.34539976003166 0.96684511183229 0.88146924371815 15.999 > 49 100 O 0.84539976003166 0.96684511183229 0.88146924371815 15.999 > 49 101 O 0.45477868513397 0.13351177849896 0.71480257705148 15.999 > 53 102 O 0.95477868513397 0.13351177849896 0.71480257705148 15.999 > 53 103 O 0.45477868513397 0.63351177849896 0.71480257705148 15.999 > 53 104 O 0.95477868513397 0.63351177849896 0.71480257705148 15.999 > 53 105 O 0.17873309336499 0.04522131486603 0.71480257705148 15.999 > 57 106 O 0.67873309336499 0.04522131486603 0.71480257705148 15.999 > 57 107 O 0.17873309336499 0.54522131486603 0.71480257705148 15.999 > 57 108 O 0.67873309336499 0.54522131486603 0.71480257705148 15.999 > 57 109 O 0.12144535180063 0.15460023996834 0.88146924371815 15.999 > 61 110 O 0.62144535180063 0.15460023996834 0.88146924371815 15.999 > 61 111 O 0.12144535180063 0.65460023996834 0.88146924371815 15.999 > 61 112 O 0.62144535180063 0.65460023996834 0.88146924371815 15.999 > 61 113 O 0.03315488816771 0.37855464819937 0.88146924371815 15.999 > 65 114 O 0.53315488816771 0.37855464819937 0.88146924371815 15.999 > 65 115 O 0.03315488816771 0.87855464819937 0.88146924371815 15.999 > 65 116 O 0.53315488816771 0.87855464819937 0.88146924371815 15.999 > 65 117 O 0.36648822150104 0.32126690663501 0.71480257705148 15.999 > 69 118 O 0.86648822150104 0.32126690663501 0.71480257705148 15.999 > 69 119 O 0.36648822150104 0.82126690663501 0.71480257705148 15.999 > 69 120 O 0.86648822150104 0.82126690663501 0.71480257705148 15.999 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3370704 -0.0000000 0.0000000 -0.0000000 6.3370704 0.0000000 0.0000000 0.0000000 5.9131099 -------------------------- Born effective charges -------------------------- 1 Sc 4.1201956 0.1333174 0.0000000 -0.1333174 4.1201956 0.0000000 -0.0000000 -0.0000000 3.6547591 2 Sc 4.1201956 -0.1333174 0.0000000 0.1333174 4.1201956 0.0000000 -0.0000000 -0.0000000 3.6547591 3 Bi 4.8338050 0.4199265 0.0000000 -0.4199265 4.8338051 0.0000000 -0.0000000 -0.0000000 4.3478135 4 Bi 4.8338051 -0.4199265 0.0000000 0.4199265 4.8338050 0.0000000 -0.0000000 -0.0000000 4.3478135 5 O -3.3130851 -0.3246399 -0.2467323 -0.0690293 -2.6562487 0.7581729 -0.1942034 0.8362773 -2.6675242 6 O -3.3130851 0.3246399 0.2467323 0.0690293 -2.6562487 0.7581729 0.1942034 0.8362773 -2.6675242 7 O -2.9909215 -0.2550305 0.5332308 -0.5106411 -2.9784122 -0.5927629 0.6271357 -0.5863237 -2.6675242 8 O -2.6499940 -0.3138065 0.7799631 -0.0581959 -3.3193398 -0.1654100 0.8213390 -0.2499536 -2.6675242 9 O -2.9909215 0.2550305 -0.5332308 0.5106411 -2.9784122 -0.5927629 -0.6271357 -0.5863237 -2.6675242 10 O -2.6499940 0.3138065 -0.7799631 0.0581959 -3.3193398 -0.1654100 -0.8213390 -0.2499536 -2.6675242 ---------------------------------------------------------------------------- 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[ 25, 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): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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: -0.00000007 (yyy) -0.00000007 (yyy) -0.00000007 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (xy) -0.00000002 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:16:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:16:44]------------------------- 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 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3c (161) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.856518841373148 1.649211922012021 4.767785473333328 b -2.856518841373143 1.649211922012021 4.767785473333328 c 0.000000000000002 -3.298423844024048 4.767785473333328 Atomic positions (fractional): 1 Sc 0.77909919900433 0.77909919900433 0.77909919900433 44.956 2 Sc 0.27909919900433 0.27909919900433 0.27909919900433 44.956 3 Bi 0.99806862317457 0.99806862317457 0.99806862317457 208.980 4 Bi 0.49806862317457 0.49806862317457 0.49806862317457 208.980 5 O 0.57226876378147 0.12435994731942 0.94777902005357 15.999 6 O 0.62435994731942 0.07226876378147 0.44777902005357 15.999 7 O 0.07226876378147 0.44777902005357 0.62435994731942 15.999 8 O 0.12435994731942 0.94777902005357 0.57226876378147 15.999 9 O 0.94777902005357 0.57226876378147 0.12435994731942 15.999 10 O 0.44777902005357 0.62435994731942 0.07226876378147 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.426075365492583 0.000000000000000 0.000000000000000 b -5.713037682746290 9.895271532072138 0.000000000000000 c 0.000000000000000 0.000000000000000 14.303356420000000 Atomic positions (fractional): 1 Sc 0.33333333333333 0.16666666666667 0.11243253233767 44.956 > 1 2 Sc 0.83333333333333 0.16666666666667 0.11243253233767 44.956 > 1 3 Sc 0.33333333333333 0.66666666666667 0.11243253233767 44.956 > 1 4 Sc 0.83333333333333 0.66666666666667 0.11243253233767 44.956 > 1 5 Sc 0.00000000000000 0.00000000000000 0.27909919900433 44.956 > 5 6 Sc 0.50000000000000 0.00000000000000 0.27909919900433 44.956 > 5 7 Sc 0.00000000000000 0.50000000000000 0.27909919900433 44.956 > 5 8 Sc 0.50000000000000 0.50000000000000 0.27909919900433 44.956 > 5 9 Sc 0.16666666666667 0.33333333333333 0.44576586567100 44.956 > 1 10 Sc 0.66666666666667 0.33333333333333 0.44576586567100 44.956 > 1 11 Sc 0.16666666666667 0.83333333333333 0.44576586567100 44.956 > 1 12 Sc 0.66666666666667 0.83333333333333 0.44576586567100 44.956 > 1 13 Sc 0.33333333333333 0.16666666666667 0.61243253233767 44.956 > 5 14 Sc 0.83333333333333 0.16666666666667 0.61243253233767 44.956 > 5 15 Sc 0.33333333333333 0.66666666666667 0.61243253233767 44.956 > 5 16 Sc 0.83333333333333 0.66666666666667 0.61243253233767 44.956 > 5 17 Sc 0.00000000000000 0.00000000000000 0.77909919900433 44.956 > 1 18 Sc 0.50000000000000 0.00000000000000 0.77909919900433 44.956 > 1 19 Sc 0.00000000000000 0.50000000000000 0.77909919900433 44.956 > 1 20 Sc 0.50000000000000 0.50000000000000 0.77909919900433 44.956 > 1 21 Sc 0.16666666666667 0.33333333333333 0.94576586567100 44.956 > 5 22 Sc 0.66666666666667 0.33333333333333 0.94576586567100 44.956 > 5 23 Sc 0.16666666666667 0.83333333333333 0.94576586567100 44.956 > 5 24 Sc 0.66666666666667 0.83333333333333 0.94576586567100 44.956 > 5 25 Bi 0.33333333333333 0.16666666666667 0.33140195650790 208.980 > 25 26 Bi 0.83333333333333 0.16666666666667 0.33140195650790 208.980 > 25 27 Bi 0.33333333333333 0.66666666666667 0.33140195650790 208.980 > 25 28 Bi 0.83333333333333 0.66666666666667 0.33140195650790 208.980 > 25 29 Bi 0.16666666666667 0.33333333333333 0.16473528984124 208.980 > 29 30 Bi 0.66666666666667 0.33333333333333 0.16473528984124 208.980 > 29 31 Bi 0.16666666666667 0.83333333333333 0.16473528984124 208.980 > 29 32 Bi 0.66666666666667 0.83333333333333 0.16473528984124 208.980 > 29 33 Bi 0.16666666666667 0.33333333333333 0.66473528984124 208.980 > 25 34 Bi 0.66666666666667 0.33333333333333 0.66473528984124 208.980 > 25 35 Bi 0.16666666666667 0.83333333333333 0.66473528984124 208.980 > 25 36 Bi 0.66666666666667 0.83333333333333 0.66473528984124 208.980 > 25 37 Bi 0.00000000000000 0.00000000000000 0.49806862317457 208.980 > 29 38 Bi 0.50000000000000 0.00000000000000 0.49806862317457 208.980 > 29 39 Bi 0.00000000000000 0.50000000000000 0.49806862317457 208.980 > 29 40 Bi 0.50000000000000 0.50000000000000 0.49806862317457 208.980 > 29 41 Bi 0.00000000000000 0.00000000000000 0.99806862317457 208.980 > 25 42 Bi 0.50000000000000 0.00000000000000 0.99806862317457 208.980 > 25 43 Bi 0.00000000000000 0.50000000000000 0.99806862317457 208.980 > 25 44 Bi 0.50000000000000 0.50000000000000 0.99806862317457 208.980 > 25 45 Bi 0.33333333333333 0.16666666666667 0.83140195650791 208.980 > 29 46 Bi 0.83333333333333 0.16666666666667 0.83140195650791 208.980 > 29 47 Bi 0.33333333333333 0.66666666666667 0.83140195650791 208.980 > 29 48 Bi 0.83333333333333 0.66666666666667 0.83140195650791 208.980 > 29 49 O 0.17873309336499 0.13351177849896 0.21480257705149 15.999 > 49 50 O 0.67873309336499 0.13351177849896 0.21480257705149 15.999 > 49 51 O 0.17873309336499 0.63351177849896 0.21480257705149 15.999 > 49 52 O 0.67873309336499 0.63351177849896 0.21480257705149 15.999 > 49 53 O 0.28811201846730 0.30017844516562 0.04813591038482 15.999 > 53 54 O 0.78811201846730 0.30017844516562 0.04813591038482 15.999 > 53 55 O 0.28811201846730 0.80017844516562 0.04813591038482 15.999 > 53 56 O 0.78811201846730 0.80017844516562 0.04813591038482 15.999 > 53 57 O 0.01206642669832 0.21188798153270 0.04813591038482 15.999 > 57 58 O 0.51206642669832 0.21188798153270 0.04813591038482 15.999 > 57 59 O 0.01206642669832 0.71188798153270 0.04813591038482 15.999 > 57 60 O 0.51206642669832 0.71188798153270 0.04813591038482 15.999 > 57 61 O 0.45477868513397 0.32126690663501 0.21480257705149 15.999 > 61 62 O 0.95477868513397 0.32126690663501 0.21480257705149 15.999 > 61 63 O 0.45477868513397 0.82126690663501 0.21480257705149 15.999 > 61 64 O 0.95477868513397 0.82126690663501 0.21480257705149 15.999 > 61 65 O 0.36648822150104 0.04522131486603 0.21480257705149 15.999 > 65 66 O 0.86648822150104 0.04522131486603 0.21480257705149 15.999 > 65 67 O 0.36648822150104 0.54522131486603 0.21480257705149 15.999 > 65 68 O 0.86648822150104 0.54522131486603 0.21480257705149 15.999 > 65 69 O 0.19982155483438 0.48793357330168 0.04813591038482 15.999 > 69 70 O 0.69982155483438 0.48793357330168 0.04813591038482 15.999 > 69 71 O 0.19982155483438 0.98793357330168 0.04813591038482 15.999 > 69 72 O 0.69982155483438 0.98793357330168 0.04813591038482 15.999 > 69 73 O 0.01206642669832 0.30017844516562 0.54813591038482 15.999 > 49 74 O 0.51206642669832 0.30017844516562 0.54813591038482 15.999 > 49 75 O 0.01206642669832 0.80017844516562 0.54813591038482 15.999 > 49 76 O 0.51206642669832 0.80017844516562 0.54813591038482 15.999 > 49 77 O 0.12144535180063 0.46684511183229 0.38146924371815 15.999 > 53 78 O 0.62144535180063 0.46684511183229 0.38146924371815 15.999 > 53 79 O 0.12144535180063 0.96684511183229 0.38146924371815 15.999 > 53 80 O 0.62144535180063 0.96684511183229 0.38146924371815 15.999 > 53 81 O 0.34539976003166 0.37855464819937 0.38146924371815 15.999 > 57 82 O 0.84539976003166 0.37855464819937 0.38146924371815 15.999 > 57 83 O 0.34539976003166 0.87855464819937 0.38146924371815 15.999 > 57 84 O 0.84539976003166 0.87855464819937 0.38146924371815 15.999 > 57 85 O 0.28811201846730 0.48793357330168 0.54813591038482 15.999 > 61 86 O 0.78811201846730 0.48793357330168 0.54813591038482 15.999 > 61 87 O 0.28811201846730 0.98793357330168 0.54813591038482 15.999 > 61 88 O 0.78811201846730 0.98793357330168 0.54813591038482 15.999 > 61 89 O 0.19982155483438 0.21188798153270 0.54813591038482 15.999 > 65 90 O 0.69982155483438 0.21188798153270 0.54813591038482 15.999 > 65 91 O 0.19982155483438 0.71188798153270 0.54813591038482 15.999 > 65 92 O 0.69982155483438 0.71188798153270 0.54813591038482 15.999 > 65 93 O 0.03315488816771 0.15460023996834 0.38146924371815 15.999 > 69 94 O 0.53315488816771 0.15460023996834 0.38146924371815 15.999 > 69 95 O 0.03315488816771 0.65460023996834 0.38146924371815 15.999 > 69 96 O 0.53315488816771 0.65460023996834 0.38146924371815 15.999 > 69 97 O 0.34539976003166 0.46684511183229 0.88146924371815 15.999 > 49 98 O 0.84539976003166 0.46684511183229 0.88146924371815 15.999 > 49 99 O 0.34539976003166 0.96684511183229 0.88146924371815 15.999 > 49 100 O 0.84539976003166 0.96684511183229 0.88146924371815 15.999 > 49 101 O 0.45477868513397 0.13351177849896 0.71480257705148 15.999 > 53 102 O 0.95477868513397 0.13351177849896 0.71480257705148 15.999 > 53 103 O 0.45477868513397 0.63351177849896 0.71480257705148 15.999 > 53 104 O 0.95477868513397 0.63351177849896 0.71480257705148 15.999 > 53 105 O 0.17873309336499 0.04522131486603 0.71480257705148 15.999 > 57 106 O 0.67873309336499 0.04522131486603 0.71480257705148 15.999 > 57 107 O 0.17873309336499 0.54522131486603 0.71480257705148 15.999 > 57 108 O 0.67873309336499 0.54522131486603 0.71480257705148 15.999 > 57 109 O 0.12144535180063 0.15460023996834 0.88146924371815 15.999 > 61 110 O 0.62144535180063 0.15460023996834 0.88146924371815 15.999 > 61 111 O 0.12144535180063 0.65460023996834 0.88146924371815 15.999 > 61 112 O 0.62144535180063 0.65460023996834 0.88146924371815 15.999 > 61 113 O 0.03315488816771 0.37855464819937 0.88146924371815 15.999 > 65 114 O 0.53315488816771 0.37855464819937 0.88146924371815 15.999 > 65 115 O 0.03315488816771 0.87855464819937 0.88146924371815 15.999 > 65 116 O 0.53315488816771 0.87855464819937 0.88146924371815 15.999 > 65 117 O 0.36648822150104 0.32126690663501 0.71480257705148 15.999 > 69 118 O 0.86648822150104 0.32126690663501 0.71480257705148 15.999 > 69 119 O 0.36648822150104 0.82126690663501 0.71480257705148 15.999 > 69 120 O 0.86648822150104 0.82126690663501 0.71480257705148 15.999 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.3370704 -0.0000000 0.0000000 -0.0000000 6.3370704 0.0000000 0.0000000 0.0000000 5.9131099 -------------------------- Born effective charges -------------------------- 1 Sc 4.1201956 0.1333174 0.0000000 -0.1333174 4.1201956 0.0000000 -0.0000000 -0.0000000 3.6547591 2 Sc 4.1201956 -0.1333174 0.0000000 0.1333174 4.1201956 0.0000000 -0.0000000 -0.0000000 3.6547591 3 Bi 4.8338050 0.4199265 0.0000000 -0.4199265 4.8338051 0.0000000 -0.0000000 -0.0000000 4.3478135 4 Bi 4.8338051 -0.4199265 0.0000000 0.4199265 4.8338050 0.0000000 -0.0000000 -0.0000000 4.3478135 5 O -3.3130851 -0.3246399 -0.2467323 -0.0690293 -2.6562487 0.7581729 -0.1942034 0.8362773 -2.6675242 6 O -3.3130851 0.3246399 0.2467323 0.0690293 -2.6562487 0.7581729 0.1942034 0.8362773 -2.6675242 7 O -2.9909215 -0.2550305 0.5332308 -0.5106411 -2.9784122 -0.5927629 0.6271357 -0.5863237 -2.6675242 8 O -2.6499940 -0.3138065 0.7799631 -0.0581959 -3.3193398 -0.1654100 0.8213390 -0.2499536 -2.6675242 9 O -2.9909215 0.2550305 -0.5332308 0.5106411 -2.9784122 -0.5927629 -0.6271357 -0.5863237 -2.6675242 10 O -2.6499940 0.3138065 -0.7799631 0.0581959 -3.3193398 -0.1654100 -0.8213390 -0.2499536 -2.6675242 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (yyy) -0.00000007 (yyy) -0.00000007 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... [ 11 11 11 ] 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: 0.81, Number of G-points: 307, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/146) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 146 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 2.605 ( 0.000 0.000 0.000) 0.000 2.605 ( 0.000 -0.000 0.000) 0.000 3.358 ( -0.000 0.000 -0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 4.684 ( 0.000 -0.000 0.000) 0.000 5.215 ( 0.000 0.000 0.000) 0.000 7.606 ( 0.000 0.000 0.000) 0.000 7.606 ( 0.000 -0.000 0.000) 0.000 7.813 ( -0.000 0.000 0.000) 0.000 7.955 ( -0.000 0.000 -0.000) 0.000 8.273 ( 0.000 -0.000 0.000) 0.000 8.273 ( 0.000 -0.000 -0.000) 0.000 9.349 ( 0.000 -0.000 0.000) 0.000 9.365 ( 0.000 0.000 0.000) 0.000 9.365 ( 0.000 -0.000 -0.000) 0.000 9.703 ( 0.000 0.000 0.000) 0.000 9.703 ( 0.000 -0.000 0.000) 0.000 9.916 ( -0.000 -0.000 0.000) 0.000 10.745 ( 0.000 -0.000 -0.000) 0.000 10.745 ( 0.000 -0.000 -0.000) 0.000 13.775 ( -0.000 0.000 -0.000) 0.000 13.866 ( 0.000 0.000 0.000) 0.000 13.866 ( 0.000 -0.000 0.000) 0.000 14.321 ( 0.000 -0.000 -0.000) 0.000 14.321 ( 0.000 -0.000 0.000) 0.000 14.720 ( -0.000 0.000 -0.000) 0.000 19.458 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/146) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 17.996 10.390 0.333) 20.783 0.513 ( 20.475 11.821 11.267) 26.190 1.049 ( 42.564 24.574 13.815) 51.054 2.595 ( -0.903 -0.521 -0.225) 1.066 2.845 ( 0.058 0.033 -5.805) 5.806 3.325 ( -2.659 -1.535 -1.650) 3.485 4.714 ( 1.161 0.671 5.522) 5.683 5.145 ( 6.786 3.918 -22.141) 23.487 5.776 ( 0.704 0.406 14.463) 14.486 7.254 ( -22.581 -13.037 -3.919) 26.368 7.510 ( -13.029 -7.522 6.711) 16.473 7.879 ( 1.308 0.755 4.023) 4.297 8.160 ( 11.687 6.747 -6.169) 14.838 8.269 ( -0.843 -0.487 5.419) 5.505 9.005 ( -0.651 -0.376 -20.552) 20.566 9.290 ( -6.199 -3.579 -0.414) 7.170 9.317 ( -5.012 -2.894 8.035) 9.902 9.705 ( 7.340 4.237 -24.642) 26.059 9.755 ( 2.396 1.384 5.618) 6.262 9.929 ( 0.672 0.388 -0.813) 1.124 10.679 ( -0.660 -0.381 3.785) 3.861 10.701 ( -4.321 -2.495 2.691) 5.669 12.548 ( 0.862 0.497 28.253) 28.270 13.449 ( -16.926 -9.772 0.957) 19.568 14.172 ( 13.556 7.827 0.934) 15.681 14.186 ( -2.378 -1.373 -3.734) 4.635 14.360 ( 4.268 2.464 0.145) 4.930 14.751 ( 6.982 4.031 -6.279) 10.219 18.288 ( 6.638 3.833 -19.641) 21.084 19.435 ( -1.908 -1.101 -0.841) 2.358 ======================= Grid point 2 (3/146) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 17.464 10.083 1.706) 20.238 0.985 ( 17.976 10.378 8.538) 22.444 1.923 ( 30.917 17.850 9.772) 37.014 2.558 ( -2.564 -1.481 -0.594) 3.020 2.800 ( -1.474 -0.851 -2.363) 2.912 3.221 ( -5.685 -3.282 -3.581) 7.478 4.798 ( 1.645 0.949 10.807) 10.973 5.135 ( 3.943 2.276 -14.091) 14.808 5.986 ( 12.371 7.142 9.108) 16.942 6.745 ( -21.880 -12.632 -1.528) 25.311 7.193 ( -19.943 -11.514 4.366) 23.438 7.915 ( -1.830 -1.057 9.295) 9.532 8.230 ( 0.898 0.518 -1.372) 1.720 8.374 ( 6.241 3.603 -2.685) 7.691 8.851 ( -2.668 -1.540 -11.615) 12.017 9.128 ( -8.591 -4.960 0.724) 9.947 9.273 ( -0.747 -0.431 -2.007) 2.185 9.686 ( 6.122 3.534 -27.492) 28.387 9.773 ( -4.417 -2.550 -3.252) 6.049 9.959 ( 0.669 0.386 10.962) 10.990 10.633 ( -3.189 -1.841 3.879) 5.349 10.710 ( 1.772 1.023 2.633) 3.335 12.768 ( 4.513 2.606 18.463) 19.185 13.124 ( -14.046 -8.110 1.335) 16.274 14.113 ( -1.745 -1.007 -3.670) 4.187 14.331 ( 2.948 1.702 -0.756) 3.488 14.559 ( 11.325 6.539 2.955) 13.407 14.875 ( 6.505 3.756 -1.333) 7.629 18.312 ( 4.205 2.428 -8.684) 9.949 19.364 ( -4.133 -2.386 -1.755) 5.085 ======================= Grid point 3 (4/146) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 16.017 9.247 2.915) 18.723 1.377 ( 14.756 8.520 5.003) 17.758 2.394 ( 8.138 4.698 3.463) 10.014 2.474 ( -4.817 -2.781 -0.802) 5.620 2.777 ( 0.874 0.505 -1.521) 1.826 3.039 ( -8.640 -4.988 -5.290) 11.292 4.910 ( 0.785 0.453 15.502) 15.529 5.194 ( 10.646 6.146 -11.960) 17.151 6.377 ( -12.334 -7.121 3.535) 14.674 6.395 ( 18.995 10.967 8.828) 23.643 6.751 ( -21.273 -12.282 1.268) 24.596 7.934 ( -3.022 -1.745 14.562) 14.975 8.240 ( 1.483 0.856 -4.487) 4.803 8.434 ( 0.628 0.362 -2.293) 2.405 8.775 ( 2.327 1.343 -12.288) 12.579 8.959 ( -8.248 -4.762 4.618) 10.585 9.267 ( 3.420 1.974 -8.526) 9.396 9.557 ( -11.763 -6.792 -5.932) 14.822 9.606 ( 1.560 0.900 -23.037) 23.108 10.025 ( -3.062 -1.768 11.674) 12.198 10.642 ( 1.632 0.942 5.490) 5.804 10.786 ( 3.785 2.185 2.107) 4.852 12.886 ( -8.826 -5.096 1.012) 10.241 12.931 ( 0.859 0.496 12.795) 12.834 14.076 ( 0.271 0.156 -2.657) 2.675 14.354 ( 0.094 0.054 -1.496) 1.500 14.792 ( 7.926 4.576 4.561) 10.226 14.994 ( 4.959 2.863 -0.677) 5.766 18.362 ( 4.746 2.740 -4.818) 7.298 19.236 ( -6.613 -3.818 -2.595) 8.065 ======================= Grid point 4 (5/146) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 11.293 6.520 2.392) 13.257 1.664 ( 9.930 5.733 0.758) 11.492 2.376 ( -3.312 -1.912 1.670) 4.173 2.404 ( -5.081 -2.933 2.559) 6.401 2.756 ( -2.325 -1.342 -4.856) 5.548 2.806 ( -9.240 -5.335 -5.924) 12.203 5.038 ( 1.716 0.991 18.538) 18.643 5.414 ( 15.096 8.716 -13.730) 22.189 6.254 ( -4.116 -2.377 7.234) 8.656 6.272 ( -17.020 -9.826 -1.279) 19.694 6.968 ( 23.793 13.737 10.306) 29.344 7.987 ( -1.402 -0.809 17.283) 17.359 8.212 ( -0.496 -0.286 -10.394) 10.410 8.355 ( -6.789 -3.920 -1.725) 8.027 8.762 ( 3.282 1.895 -12.607) 13.164 8.870 ( -5.058 -2.920 11.476) 12.877 9.248 ( -12.622 -7.288 -4.252) 15.183 9.284 ( 4.884 2.820 -20.658) 21.414 9.507 ( 1.620 0.935 -9.624) 9.804 9.960 ( -8.451 -4.879 7.956) 12.591 10.758 ( 4.703 2.715 6.622) 8.563 10.880 ( 3.515 2.030 1.232) 4.242 12.771 ( -2.249 -1.299 -0.039) 2.597 12.960 ( -4.086 -2.359 7.844) 9.153 14.092 ( 2.401 1.386 -1.304) 3.064 14.319 ( -2.274 -1.313 -1.717) 3.138 14.950 ( 4.148 2.395 5.324) 7.161 15.068 ( 2.632 1.519 -1.852) 3.559 18.461 ( 6.827 3.941 -2.067) 8.149 19.053 ( -8.769 -5.062 -2.942) 10.544 ======================= Grid point 5 (6/146) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 6.350 3.666 2.252) 7.670 1.760 ( -0.807 -0.466 -3.197) 3.330 2.346 ( -0.133 -0.077 3.512) 3.515 2.376 ( -0.138 -0.079 3.767) 3.771 2.612 ( -4.198 -2.424 -3.926) 6.238 2.641 ( -4.242 -2.449 -4.818) 6.871 5.236 ( 5.601 3.234 19.179) 20.240 5.472 ( -2.101 -1.213 -18.753) 18.909 6.107 ( 3.438 1.985 -2.153) 4.517 6.210 ( -5.746 -3.317 6.652) 9.395 7.538 ( 23.298 13.451 7.760) 27.999 8.004 ( -16.599 -9.583 -1.542) 19.229 8.089 ( -0.518 -0.299 20.189) 20.198 8.207 ( 0.548 0.317 -20.236) 20.246 8.753 ( 3.483 2.011 -10.483) 11.228 8.811 ( -7.474 -4.315 9.100) 12.541 9.087 ( -3.716 -2.145 13.646) 14.305 9.179 ( 1.223 0.706 -25.439) 25.479 9.602 ( 9.052 5.226 -2.749) 10.808 9.794 ( -10.570 -6.103 5.176) 13.258 10.885 ( 3.152 1.820 4.372) 5.688 10.929 ( 0.619 0.358 -0.987) 1.219 12.784 ( 3.675 2.122 -1.632) 4.546 12.880 ( -6.231 -3.597 4.049) 8.256 14.156 ( 3.770 2.176 0.121) 4.354 14.243 ( -3.743 -2.161 -1.250) 4.499 15.042 ( 1.515 0.875 5.074) 5.368 15.082 ( 0.427 0.246 -3.731) 3.764 18.625 ( 8.982 5.186 0.492) 10.383 18.837 ( -9.751 -5.630 -2.304) 11.492 ======================= Grid point 12 (7/146) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 0.000 18.537 20.174) 27.397 0.635 ( 0.000 21.662 16.427) 27.186 1.101 ( -0.000 43.182 18.657) 47.040 2.611 ( 0.000 -0.736 1.306) 1.499 2.781 ( -0.000 2.928 -9.301) 9.751 3.312 ( -0.000 -2.789 -2.980) 4.081 4.654 ( 0.000 -2.595 -0.485) 2.640 5.024 ( -0.000 11.333 -13.154) 17.362 5.998 ( 0.000 6.486 17.119) 18.306 7.336 ( 0.000 -23.838 4.172) 24.200 7.391 ( 0.000 -18.430 -6.889) 19.676 7.928 ( 0.000 -4.737 9.617) 10.721 8.145 ( -0.000 5.336 -6.171) 8.158 8.271 ( -0.000 8.647 3.704) 9.407 8.804 ( -0.000 6.841 -25.625) 26.523 9.176 ( -0.000 -12.080 -11.605) 16.752 9.373 ( 0.000 -0.912 4.232) 4.329 9.692 ( 0.000 -2.746 -1.097) 2.957 9.813 ( -0.000 12.953 -5.828) 14.204 9.919 ( -0.000 2.229 -1.605) 2.747 10.684 ( 0.000 -5.249 0.810) 5.312 10.714 ( 0.000 -2.803 6.898) 7.446 12.766 ( 0.000 -9.824 36.494) 37.793 13.453 ( 0.000 -19.570 1.266) 19.611 14.161 ( -0.000 14.564 -0.219) 14.565 14.239 ( 0.000 0.362 1.758) 1.795 14.350 ( -0.000 4.702 -0.880) 4.784 14.651 ( -0.000 12.881 -13.358) 18.557 18.136 ( -0.000 16.654 -23.138) 28.508 19.426 ( -0.000 -2.361 -1.796) 2.966 ======================= Grid point 13 (8/146) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -2.334 21.459 13.097) 25.248 0.986 ( 7.689 17.201 13.631) 23.255 1.785 ( 21.265 29.316 14.373) 38.965 2.575 ( -2.658 -2.195 0.111) 3.449 2.772 ( 1.696 -0.214 -4.689) 4.991 3.234 ( -3.125 -3.841 -4.326) 6.575 4.719 ( 9.840 -4.845 1.531) 11.075 5.066 ( 1.329 7.480 -6.398) 9.932 6.121 ( -5.154 13.609 15.147) 21.005 6.872 ( -17.629 -23.312 -0.936) 29.242 7.285 ( -0.628 -20.239 0.980) 20.272 7.842 ( -1.030 -8.073 0.854) 8.184 8.208 ( 4.889 -1.208 0.592) 5.071 8.420 ( 0.212 13.867 2.425) 14.079 8.747 ( 1.646 -1.515 -15.907) 16.064 9.022 ( 7.179 -13.015 -17.470) 22.938 9.345 ( -6.467 1.349 2.676) 7.127 9.529 ( -7.362 -2.643 -8.159) 11.303 9.803 ( -3.331 2.180 -7.679) 8.650 10.055 ( 4.465 9.627 5.808) 12.097 10.644 ( -0.680 -4.653 2.718) 5.431 10.735 ( -0.439 0.217 5.761) 5.782 12.894 ( -1.936 -0.613 24.947) 25.029 13.224 ( -8.181 -14.262 2.517) 16.633 14.159 ( -5.289 2.671 -1.308) 6.068 14.312 ( 1.637 2.410 -0.931) 3.059 14.481 ( 8.750 10.025 2.174) 13.483 14.786 ( 8.554 7.665 -5.457) 12.716 18.192 ( 5.486 6.549 -13.019) 15.572 19.368 ( -1.921 -3.868 -2.900) 5.202 ======================= Grid point 14 (9/146) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 4.528 18.206 8.729) 20.692 1.334 ( 8.958 13.119 9.008) 18.262 2.316 ( 10.805 8.695 5.231) 14.823 2.505 ( -2.156 -1.856 -0.473) 2.884 2.775 ( 0.646 2.186 -1.416) 2.684 3.085 ( -6.803 -4.658 -5.352) 9.830 4.866 ( 12.140 -2.907 0.897) 12.515 5.135 ( 1.079 8.792 0.447) 8.870 6.268 ( 1.257 -7.559 8.396) 11.367 6.506 ( -5.896 -1.399 8.140) 10.148 7.008 ( -15.505 -10.410 1.462) 18.732 7.807 ( 9.113 -12.983 -3.341) 16.210 8.254 ( -0.784 0.932 3.172) 3.397 8.537 ( -2.954 11.598 1.584) 12.072 8.607 ( 1.619 -9.619 -13.796) 16.896 8.929 ( 5.475 -6.776 -16.351) 18.527 9.261 ( -7.285 5.553 -0.625) 9.181 9.376 ( 0.598 -9.121 -7.013) 11.521 9.696 ( -6.336 1.971 -8.001) 10.394 10.203 ( -3.629 8.110 8.439) 12.254 10.637 ( 2.199 -2.380 4.719) 5.724 10.784 ( 0.858 2.935 3.731) 4.824 12.920 ( -5.599 -10.296 8.040) 14.212 13.063 ( -4.854 -1.905 11.907) 12.999 14.101 ( -3.318 2.735 -1.905) 4.703 14.337 ( 0.913 0.419 -1.389) 1.714 14.727 ( 9.270 6.110 3.560) 11.660 14.949 ( 6.119 6.759 -2.082) 9.352 18.255 ( 6.048 2.678 -8.314) 10.624 19.256 ( -4.024 -5.481 -4.023) 7.901 ======================= Grid point 15 (10/146) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 6.827 13.292 5.957) 16.086 1.614 ( 7.241 9.550 4.536) 12.814 2.340 ( -1.679 -7.783 2.116) 8.239 2.508 ( -1.346 2.126 -0.888) 2.669 2.775 ( -3.621 1.052 -2.689) 4.632 2.873 ( -9.717 -4.592 -5.111) 11.901 5.070 ( 12.508 1.820 0.805) 12.665 5.276 ( 3.523 11.290 3.734) 12.403 6.143 ( 2.675 -20.311 6.308) 21.435 6.541 ( -14.095 -3.197 1.697) 14.552 6.882 ( 7.069 12.084 10.891) 17.737 7.837 ( 12.685 -10.585 -8.388) 18.529 8.221 ( -3.144 -4.964 0.618) 5.908 8.434 ( -3.650 -2.095 -10.616) 11.420 8.599 ( 2.420 0.932 -5.763) 6.319 8.863 ( 2.179 -7.356 -4.457) 8.872 9.217 ( -5.918 4.923 4.146) 8.743 9.312 ( 3.568 -1.332 -5.933) 7.050 9.539 ( -9.267 4.278 -8.299) 13.155 10.180 ( -11.420 3.264 7.632) 14.118 10.736 ( 5.794 1.196 4.719) 7.567 10.858 ( 2.008 2.961 2.722) 4.496 12.772 ( -3.766 -8.277 3.017) 9.581 13.043 ( -4.587 -5.778 10.300) 12.669 14.087 ( -0.180 2.742 -1.449) 3.107 14.325 ( -1.076 -0.827 -1.733) 2.201 14.920 ( 6.583 3.204 3.952) 8.320 15.065 ( 1.946 6.171 -1.338) 6.607 18.343 ( 8.271 2.063 -5.476) 10.132 19.090 ( -6.001 -6.806 -4.760) 10.246 ======================= Grid point 16 (11/146) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 4.062 8.951 3.352) 10.385 1.779 ( 1.157 5.843 1.710) 6.197 2.294 ( 2.278 -5.697 4.410) 7.556 2.482 ( -4.602 1.552 0.774) 4.919 2.628 ( -6.113 -4.451 -3.667) 8.404 2.680 ( -6.525 -0.827 -4.582) 8.016 5.264 ( 8.185 3.988 -1.742) 9.270 5.466 ( -0.137 12.265 3.446) 12.740 6.039 ( 0.129 -10.056 0.451) 10.067 6.330 ( -8.309 -4.877 8.102) 12.588 7.258 ( 21.158 2.921 2.725) 21.531 7.861 ( 6.608 -10.249 -16.452) 20.479 8.095 ( 1.372 -10.657 0.137) 10.746 8.334 ( -6.082 6.743 -3.222) 9.635 8.569 ( 4.367 -4.792 -11.961) 13.605 8.794 ( -2.075 -9.672 8.716) 13.184 9.235 ( -7.444 10.464 -4.998) 13.780 9.284 ( -5.400 6.068 8.231) 11.565 9.518 ( 6.656 7.405 -3.759) 10.642 10.023 ( -15.505 0.189 6.490) 16.810 10.855 ( 4.826 0.416 0.627) 4.884 10.919 ( 0.669 1.671 2.167) 2.817 12.711 ( 2.269 -5.358 1.463) 6.000 12.937 ( -5.527 -9.900 6.321) 12.981 14.126 ( 2.702 2.631 -0.739) 3.843 14.271 ( -2.797 -1.533 -1.305) 3.446 15.046 ( 3.068 2.754 2.163) 4.656 15.105 ( -1.684 4.288 -0.815) 4.678 18.494 ( 11.182 2.699 -2.794) 11.837 18.888 ( -7.168 -7.336 -4.571) 11.228 ======================= Grid point 17 (12/146) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( -5.574 2.844 0.131) 6.259 1.799 ( -0.182 5.218 4.764) 7.068 2.313 ( -6.628 -6.507 -4.314) 10.241 2.373 ( 4.611 2.483 1.011) 5.334 2.589 ( 0.017 -0.147 -0.445) 0.469 2.646 ( 3.679 3.831 4.837) 7.184 5.250 ( -8.343 4.845 -18.126) 20.534 5.588 ( 0.567 7.373 16.017) 17.642 6.076 ( 8.993 -0.894 -3.705) 9.767 6.186 ( -9.206 -8.494 6.931) 14.316 7.552 ( 0.202 -15.309 -14.217) 20.893 7.623 ( 15.567 -9.390 -6.825) 19.419 8.088 ( -2.660 10.110 -13.501) 17.075 8.353 ( 2.659 -1.806 11.580) 12.017 8.545 ( 8.615 -7.155 -8.231) 13.898 8.773 ( 0.712 -4.438 11.464) 12.314 9.114 ( -7.058 7.967 -7.718) 13.148 9.439 ( -1.512 10.136 20.682) 23.082 9.717 ( 6.571 11.239 -2.905) 13.339 9.793 ( -15.098 -1.121 5.033) 15.954 10.872 ( -0.294 -2.102 -4.832) 5.278 10.934 ( -0.879 -0.270 0.660) 1.132 12.747 ( 5.555 -4.956 -1.106) 7.527 12.804 ( -1.982 -8.484 4.266) 9.701 14.190 ( -0.032 -0.109 -1.246) 1.251 14.216 ( 0.803 1.209 1.292) 1.943 15.055 ( -3.357 2.496 -4.443) 6.102 15.130 ( -0.625 2.517 3.440) 4.308 18.682 ( -6.319 -6.491 -3.224) 9.616 18.705 ( 12.180 2.988 -0.453) 12.549 ======================= Grid point 18 (13/146) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( -12.205 -0.588 -0.052) 12.219 1.801 ( -8.973 -0.413 3.338) 9.583 2.208 ( 5.523 -4.425 -4.074) 8.165 2.453 ( 0.587 8.172 -1.803) 8.389 2.714 ( 9.526 2.511 4.819) 10.967 2.786 ( 3.998 3.871 6.157) 8.299 5.026 ( -9.022 5.520 -16.788) 19.842 5.649 ( -10.924 -6.068 11.049) 16.680 6.019 ( 2.755 -8.607 -1.310) 9.132 6.248 ( 9.544 9.081 -0.664) 13.191 7.127 ( -17.299 -14.656 -7.509) 23.884 7.786 ( 9.849 -3.478 -14.910) 18.204 8.098 ( 7.015 5.949 -9.729) 13.388 8.399 ( 3.619 -4.442 -1.517) 5.927 8.651 ( 5.948 -1.507 9.418) 11.241 8.869 ( 5.755 1.100 4.405) 7.330 9.109 ( 3.933 0.704 3.461) 5.286 9.522 ( -12.691 -3.842 6.248) 14.658 9.662 ( -1.098 8.531 17.156) 19.191 9.931 ( 3.466 14.392 -1.343) 14.864 10.768 ( -4.487 -2.976 -5.797) 7.912 10.887 ( -2.203 -2.396 -3.411) 4.715 12.701 ( 2.346 -7.512 0.058) 7.871 12.851 ( 6.165 -1.734 -1.543) 6.587 14.146 ( -3.003 0.426 1.348) 3.320 14.293 ( 3.623 1.284 0.828) 3.932 14.970 ( -4.811 -0.019 -4.577) 6.640 15.137 ( -3.419 2.207 1.428) 4.313 18.517 ( -5.239 -5.057 -0.939) 7.341 18.936 ( 12.166 3.018 0.823) 12.562 ======================= Grid point 19 (14/146) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( -16.792 -3.001 -1.210) 17.101 1.578 ( -17.411 -1.969 0.445) 17.528 2.307 ( 9.328 -2.154 -1.320) 9.665 2.512 ( -1.578 4.480 -0.418) 4.768 2.825 ( -2.186 0.822 2.860) 3.693 2.969 ( 9.453 4.472 4.353) 11.327 4.868 ( -4.986 4.206 -13.361) 14.868 5.399 ( -13.996 -6.492 7.331) 17.082 6.062 ( 14.963 -10.553 -1.953) 18.413 6.518 ( 4.021 5.250 -0.200) 6.616 6.722 ( -10.768 3.409 -4.464) 12.145 7.760 ( 4.318 -3.462 -10.932) 12.253 8.183 ( 4.670 -0.858 -7.404) 8.795 8.462 ( 7.968 0.060 -1.787) 8.167 8.750 ( 0.783 -0.082 9.115) 9.149 8.984 ( 0.851 7.007 1.371) 7.190 9.265 ( 7.954 -6.661 8.508) 13.418 9.387 ( 3.148 -3.398 1.915) 5.013 9.811 ( -1.446 2.338 14.441) 14.700 10.069 ( -2.547 14.636 0.596) 14.868 10.636 ( -3.877 -2.859 -3.777) 6.122 10.793 ( -2.597 -2.534 -5.563) 6.642 12.722 ( 7.270 -4.756 -2.056) 8.928 12.892 ( 2.277 0.096 -3.633) 4.289 14.130 ( -2.201 2.381 2.905) 4.353 14.347 ( 1.829 -0.310 0.374) 1.892 14.844 ( -6.601 -2.041 -3.773) 7.872 15.078 ( -6.124 0.864 -0.083) 6.186 18.415 ( -3.143 -2.975 1.199) 4.491 19.145 ( 9.898 2.192 1.117) 10.199 ======================= Grid point 20 (15/146) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -19.323 -2.106 -0.886) 19.458 1.247 ( -22.107 -0.819 -0.378) 22.126 2.229 ( -21.454 -5.167 -2.865) 22.253 2.509 ( 3.661 0.049 0.106) 3.663 2.799 ( -0.327 0.684 0.763) 1.075 3.161 ( 7.548 2.314 2.248) 8.209 4.757 ( -3.254 0.118 -6.936) 7.662 5.255 ( -5.424 -0.820 5.135) 7.514 6.148 ( -9.753 -5.453 -0.629) 11.192 6.430 ( 17.629 0.813 -0.105) 17.648 6.972 ( 16.378 9.802 -2.552) 19.257 7.760 ( 6.359 -3.124 -5.309) 8.854 8.178 ( 2.413 -1.468 -4.752) 5.529 8.524 ( -3.921 1.578 2.391) 4.856 8.830 ( 5.242 -1.933 6.017) 8.210 9.065 ( 2.873 6.384 -1.460) 7.152 9.277 ( 0.330 -1.635 1.565) 2.287 9.597 ( 15.558 -4.467 7.807) 17.971 9.818 ( -3.176 -1.878 0.909) 3.800 10.129 ( -8.386 10.872 6.585) 15.228 10.566 ( 1.214 -2.929 -1.943) 3.719 10.707 ( -1.734 -0.824 -4.736) 5.110 12.721 ( -1.705 -4.027 -6.047) 7.463 12.966 ( 9.781 2.782 -0.915) 10.210 14.152 ( -0.849 2.884 2.977) 4.231 14.350 ( -0.284 -1.287 -0.223) 1.337 14.671 ( -10.139 -2.636 -2.105) 10.686 14.967 ( -7.386 -0.460 -0.360) 7.409 18.371 ( -1.562 -1.200 2.327) 3.049 19.300 ( 6.944 1.102 0.720) 7.068 ======================= Grid point 21 (16/146) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( -21.032 0.000 0.000) 21.032 0.864 ( -25.429 0.000 0.000) 25.429 1.629 ( -43.529 0.000 0.000) 43.529 2.572 ( 2.915 -0.000 -0.000) 2.915 2.831 ( 2.493 -0.000 -0.000) 2.493 3.277 ( 4.992 -0.000 -0.000) 4.992 4.694 ( -1.333 0.000 0.000) 1.333 5.228 ( -1.130 0.000 0.000) 1.130 5.897 ( -13.809 0.000 0.000) 13.809 6.884 ( 30.787 -0.000 -0.000) 30.787 7.268 ( 16.306 -0.000 -0.000) 16.306 7.828 ( 5.061 -0.000 -0.000) 5.061 8.196 ( 2.946 -0.000 -0.000) 2.946 8.394 ( -13.186 0.000 0.000) 13.186 8.952 ( 8.127 -0.000 -0.000) 8.127 9.183 ( 8.125 -0.000 -0.000) 8.125 9.277 ( -0.332 0.000 0.000) 0.332 9.736 ( -3.022 0.000 0.000) 3.022 9.819 ( 8.586 -0.000 -0.000) 8.586 10.046 ( -11.181 0.000 0.000) 11.181 10.605 ( 5.493 -0.000 -0.000) 5.493 10.668 ( -0.649 0.000 0.000) 0.649 12.574 ( -9.267 0.000 0.000) 9.267 13.201 ( 16.855 -0.000 -0.000) 16.855 14.175 ( 0.385 -0.000 -0.000) 0.385 14.322 ( -3.142 0.000 0.000) 3.142 14.458 ( -12.614 0.000 0.000) 12.614 14.847 ( -6.749 0.000 0.000) 6.749 18.362 ( -0.562 0.000 0.000) 0.562 19.395 ( 4.165 -0.000 -0.000) 4.165 ======================= Grid point 24 (17/146) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 0.000 14.796 17.289) 22.756 1.180 ( 0.000 17.449 12.483) 21.454 1.984 ( -0.000 28.788 11.140) 30.869 2.584 ( 0.000 -4.040 0.401) 4.060 2.722 ( -0.000 2.702 -4.456) 5.211 3.193 ( -0.000 -4.372 -4.850) 6.529 4.585 ( 0.000 -5.694 1.507) 5.890 5.097 ( -0.000 5.671 -0.313) 5.680 6.409 ( 0.000 13.516 10.630) 17.195 6.859 ( 0.000 -23.247 -8.125) 24.626 6.942 ( 0.000 -24.488 5.913) 25.192 7.928 ( 0.000 -8.422 10.589) 13.530 7.998 ( -0.000 -6.199 -7.553) 9.771 8.586 ( -0.000 13.210 -0.608) 13.224 8.657 ( -0.000 -19.213 -18.675) 26.793 8.666 ( -0.000 5.729 -13.454) 14.623 9.436 ( 0.000 2.440 3.504) 4.270 9.467 ( -0.000 -13.450 -9.053) 16.213 9.959 ( -0.000 12.560 -8.944) 15.419 10.027 ( 0.000 5.784 6.755) 8.893 10.646 ( 0.000 -0.069 1.911) 1.912 10.784 ( 0.000 -0.892 9.520) 9.561 13.090 ( 0.000 2.242 22.359) 22.471 13.155 ( 0.000 -15.031 3.131) 15.354 14.272 ( -0.000 2.408 -3.704) 4.418 14.275 ( 0.000 -0.408 3.757) 3.779 14.515 ( -0.000 10.269 0.391) 10.277 14.746 ( -0.000 10.007 -5.033) 11.201 18.131 ( -0.000 6.131 -11.407) 12.950 19.318 ( -0.000 -5.489 -4.063) 6.830 ======================= Grid point 25 (18/146) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( -2.793 14.257 13.812) 20.046 1.430 ( 3.304 15.108 8.987) 17.887 2.286 ( 5.956 7.353 2.742) 9.852 2.515 ( -2.026 -3.879 -0.397) 4.395 2.789 ( 2.038 9.411 0.166) 9.631 3.092 ( -3.330 -4.551 -5.234) 7.694 4.629 ( 10.641 -6.234 1.399) 12.411 5.176 ( 3.126 5.028 3.188) 6.724 6.263 ( -11.740 -20.950 -3.830) 24.319 6.728 ( -5.910 13.094 13.550) 19.748 6.903 ( 9.572 -19.416 0.572) 21.655 7.686 ( -9.161 -6.899 -2.140) 11.666 8.157 ( 12.025 -9.644 5.253) 16.285 8.315 ( 3.536 -20.392 -21.005) 29.488 8.639 ( -0.646 4.009 -10.753) 11.494 8.748 ( 4.031 9.268 -4.306) 10.986 9.258 ( -2.538 -11.207 -7.452) 13.696 9.464 ( -4.636 4.810 5.219) 8.477 9.820 ( -12.387 8.897 -5.591) 16.244 10.280 ( 8.042 6.922 3.636) 11.216 10.653 ( -1.724 2.002 2.934) 3.948 10.841 ( -0.186 1.191 8.395) 8.481 12.988 ( -7.440 -10.196 5.825) 13.901 13.208 ( -4.236 0.408 15.235) 15.818 14.187 ( -5.645 1.590 -2.718) 6.464 14.317 ( 1.183 -0.359 0.605) 1.376 14.663 ( 7.311 6.208 1.051) 9.648 14.888 ( 7.840 8.192 -1.752) 11.474 18.137 ( 3.899 2.273 -9.488) 10.507 19.216 ( -1.928 -6.991 -5.129) 8.883 ======================= Grid point 26 (19/146) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 0.352 12.206 9.743) 15.622 1.660 ( 3.761 12.190 5.158) 13.761 2.313 ( -0.979 -6.329 1.692) 6.625 2.481 ( 1.955 -2.123 -3.355) 4.425 2.843 ( -5.217 1.395 -2.702) 6.038 2.965 ( -6.341 1.177 -2.146) 6.797 4.821 ( 16.655 0.244 -1.369) 16.713 5.338 ( 6.681 5.356 6.963) 11.037 5.942 ( -0.251 -21.029 1.972) 21.123 6.726 ( -9.997 -4.980 5.269) 12.349 6.969 ( 3.955 6.344 4.339) 8.644 7.537 ( 2.674 -6.548 -6.721) 9.757 7.984 ( 3.695 -24.156 -13.723) 28.027 8.369 ( 10.170 -3.220 0.025) 10.668 8.542 ( -3.284 -0.017 -11.991) 12.433 8.874 ( 1.978 7.597 2.376) 8.201 9.122 ( 3.787 -6.806 -8.940) 11.856 9.466 ( -8.029 9.273 9.121) 15.285 9.688 ( -9.601 5.795 -4.324) 12.019 10.384 ( -3.477 3.307 2.851) 5.581 10.698 ( 2.058 3.467 2.534) 4.762 10.907 ( -0.069 3.035 6.928) 7.564 12.816 ( -7.926 -7.744 5.656) 12.441 13.164 ( -8.873 -4.309 10.418) 14.347 14.113 ( -2.260 1.234 -3.508) 4.352 14.319 ( -0.369 -1.110 -0.352) 1.222 14.849 ( 8.741 3.443 1.996) 9.605 15.067 ( 5.426 7.056 -0.121) 8.902 18.181 ( 7.513 0.142 -7.794) 10.826 19.065 ( -3.826 -7.962 -5.798) 10.566 ======================= Grid point 27 (20/146) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 1.586 9.137 5.557) 10.811 1.836 ( 2.874 9.342 3.678) 10.443 2.254 ( -0.661 -5.651 3.883) 6.888 2.483 ( 2.908 -1.723 -2.548) 4.233 2.674 ( -7.660 -4.860 -4.341) 10.057 2.820 ( -12.396 1.545 -1.647) 12.600 5.101 ( 14.335 7.723 -5.354) 17.141 5.555 ( 8.076 7.388 6.235) 12.597 5.905 ( 8.012 -13.454 7.281) 17.269 6.486 ( -13.589 -7.420 5.062) 16.290 7.055 ( 4.521 -1.595 -6.057) 7.724 7.532 ( 7.472 -8.275 -14.727) 18.472 7.831 ( 10.632 -14.276 -2.504) 17.975 8.382 ( 1.863 -5.790 -10.989) 12.560 8.485 ( -3.085 5.291 0.341) 6.134 8.883 ( -6.270 -1.715 6.427) 9.142 9.228 ( 14.985 4.456 -6.745) 17.027 9.488 ( -9.305 6.767 4.705) 12.430 9.588 ( -5.301 9.134 4.878) 11.633 10.302 ( -11.882 2.113 3.595) 12.593 10.778 ( 3.806 0.912 -0.948) 4.027 10.970 ( -1.072 3.191 4.954) 5.989 12.681 ( -4.279 -6.623 4.451) 9.055 13.000 ( -9.714 -9.533 6.685) 15.164 14.099 ( 1.698 1.206 -3.018) 3.667 14.284 ( -1.607 -1.707 -0.863) 2.499 15.017 ( 6.425 3.314 2.150) 7.543 15.167 ( -0.146 5.382 -0.154) 5.386 18.292 ( 11.911 0.042 -5.479) 13.111 18.881 ( -5.224 -7.986 -5.632) 11.081 ======================= Grid point 28 (21/146) ======================= q-point: ( 0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 0.355 6.337 1.679) 6.566 1.940 ( -4.516 5.050 4.909) 8.366 2.278 ( 6.765 -0.291 1.611) 6.960 2.394 ( -9.631 -5.234 -1.602) 11.078 2.592 ( 1.637 0.030 -0.814) 1.828 2.666 ( -3.614 1.578 0.888) 4.042 5.281 ( 2.132 10.722 -11.396) 15.791 5.796 ( 2.556 5.908 6.913) 9.446 5.886 ( 1.736 -3.861 2.396) 4.865 6.305 ( -7.811 -9.060 9.377) 15.199 7.118 ( 19.644 -7.343 -12.110) 24.217 7.364 ( -0.006 -15.629 -12.746) 20.167 8.004 ( 14.820 2.260 -6.394) 16.298 8.283 ( -1.133 -8.956 -1.775) 9.200 8.445 ( -3.964 3.574 -2.380) 5.844 8.838 ( -0.770 -3.049 7.779) 8.390 9.301 ( -12.117 5.871 -1.915) 13.600 9.541 ( 11.474 6.304 2.802) 13.389 9.759 ( 3.183 13.817 10.033) 17.370 10.100 ( -17.761 0.569 4.226) 18.265 10.806 ( 1.727 -1.187 -4.153) 4.651 10.975 ( -3.302 0.628 1.202) 3.569 12.626 ( 1.952 -6.041 2.056) 6.673 12.800 ( -6.561 -11.099 4.605) 13.691 14.143 ( 3.921 1.237 -2.033) 4.586 14.239 ( -1.555 -1.092 -0.004) 1.900 15.117 ( -0.826 4.314 -1.267) 4.571 15.180 ( -1.167 2.715 1.702) 3.410 18.487 ( 15.076 0.727 -2.885) 15.367 18.693 ( -5.485 -6.837 -4.339) 9.780 ======================= Grid point 29 (22/146) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( -10.751 0.076 0.533) 10.764 1.926 ( -0.614 3.331 2.985) 4.515 2.160 ( -8.812 -3.936 -2.179) 9.894 2.469 ( 6.083 5.262 0.108) 8.043 2.617 ( 5.938 2.213 1.856) 6.603 2.769 ( 6.620 2.054 4.813) 8.439 5.187 ( -12.741 8.853 -13.478) 20.551 5.733 ( -3.753 -6.656 3.297) 8.322 6.065 ( -8.913 -3.639 4.362) 10.569 6.142 ( 7.722 2.574 2.725) 8.583 7.134 ( -4.712 -10.952 -5.360) 13.072 7.390 ( 24.623 -3.481 -9.847) 26.746 8.097 ( -3.921 7.301 -13.797) 16.095 8.173 ( 5.181 -9.223 -2.768) 10.935 8.538 ( 13.654 -3.815 8.644) 16.604 8.894 ( 1.654 2.683 5.506) 6.345 9.154 ( -8.240 1.302 0.227) 8.345 9.757 ( -4.338 1.256 6.351) 7.793 9.812 ( -9.784 4.271 3.143) 11.128 10.034 ( 4.514 12.236 8.272) 15.444 10.759 ( -2.006 -1.513 -5.370) 5.928 10.896 ( -4.593 -2.161 -2.575) 5.691 12.600 ( 0.520 -7.456 -0.070) 7.475 12.724 ( 4.933 -5.487 2.639) 7.836 14.186 ( 0.190 0.887 -0.037) 0.908 14.244 ( 3.089 0.165 0.246) 3.103 15.053 ( -6.871 2.103 -2.692) 7.674 15.210 ( -1.349 2.441 1.421) 3.130 18.536 ( -4.457 -4.674 -2.342) 6.870 18.734 ( 15.495 1.090 -0.820) 15.555 ======================= Grid point 30 (23/146) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -14.858 -1.684 -0.395) 14.958 1.849 ( -14.887 0.879 1.809) 15.022 2.129 ( 8.949 -0.652 -1.195) 9.052 2.547 ( 1.136 2.649 -0.331) 2.901 2.812 ( 9.386 2.176 1.996) 9.840 2.908 ( 4.542 2.110 3.190) 5.938 4.976 ( -11.299 4.847 -8.250) 14.806 5.588 ( -10.245 -5.164 2.248) 11.691 5.850 ( -3.271 -6.508 0.358) 7.292 6.417 ( 13.402 4.982 1.020) 14.334 6.918 ( -12.196 -2.318 -1.632) 12.522 7.595 ( 8.721 -2.120 -5.752) 10.660 8.048 ( 4.181 -0.049 -5.144) 6.628 8.227 ( 11.452 -2.373 -4.144) 12.407 8.821 ( 14.001 0.259 8.065) 16.160 8.954 ( -2.871 5.619 -0.713) 6.350 9.117 ( 6.196 -4.210 3.112) 8.112 9.488 ( -15.746 -1.963 0.764) 15.886 9.900 ( -0.217 1.648 4.832) 5.110 10.244 ( 1.797 10.049 6.624) 12.169 10.657 ( -4.748 -2.362 -3.620) 6.421 10.781 ( -3.804 -1.923 -4.218) 5.997 12.577 ( 4.214 -4.004 -0.427) 5.829 12.801 ( 6.241 -1.873 -0.063) 6.517 14.196 ( -0.902 1.967 1.678) 2.738 14.297 ( 3.245 -0.860 -0.519) 3.397 14.932 ( -7.604 0.289 -1.814) 7.823 15.181 ( -4.957 1.243 0.146) 5.113 18.437 ( -2.856 -2.131 -0.451) 3.592 18.975 ( 13.552 0.811 0.072) 13.577 ======================= Grid point 31 (24/146) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( -17.321 0.000 0.000) 17.321 1.580 ( -19.366 0.000 0.000) 19.366 2.280 ( 8.259 -0.000 -0.000) 8.259 2.542 ( -4.023 0.000 0.000) 4.023 2.853 ( -4.402 0.000 0.000) 4.402 3.045 ( 9.205 -0.000 -0.000) 9.205 4.824 ( -7.255 0.000 0.000) 7.255 5.389 ( -10.747 0.000 0.000) 10.747 5.933 ( 16.344 -0.000 -0.000) 16.344 6.514 ( -10.263 0.000 0.000) 10.263 6.806 ( 6.623 -0.000 -0.000) 6.623 7.643 ( 4.070 -0.000 -0.000) 4.070 8.103 ( 3.997 -0.000 -0.000) 3.997 8.431 ( 13.963 -0.000 -0.000) 13.963 8.860 ( -5.915 0.000 0.000) 5.915 9.057 ( 5.612 -0.000 -0.000) 5.612 9.268 ( 3.338 -0.000 -0.000) 3.338 9.340 ( 8.541 -0.000 -0.000) 8.541 9.882 ( -3.955 0.000 0.000) 3.955 10.318 ( -3.493 0.000 0.000) 3.493 10.548 ( -3.437 0.000 0.000) 3.437 10.711 ( -1.986 0.000 0.000) 1.986 12.645 ( 5.834 -0.000 -0.000) 5.834 12.871 ( 4.126 -0.000 -0.000) 4.126 14.199 ( -1.350 0.000 0.000) 1.350 14.327 ( 1.699 -0.000 -0.000) 1.699 14.800 ( -8.274 0.000 0.000) 8.274 15.086 ( -7.327 0.000 0.000) 7.327 18.393 ( -1.604 0.000 0.000) 1.604 19.170 ( 10.307 -0.000 -0.000) 10.307 ======================= Grid point 36 (25/146) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 0.000 12.835 7.962) 15.104 1.598 ( 0.000 10.176 12.871) 16.408 2.276 ( -0.000 -0.209 -2.203) 2.213 2.471 ( 0.000 -7.236 -0.901) 7.292 2.920 ( -0.000 17.502 3.052) 17.766 3.037 ( -0.000 -5.337 -5.599) 7.735 4.484 ( 0.000 -9.556 5.701) 11.127 5.205 ( 0.000 3.651 2.968) 4.705 6.099 ( -0.000 -25.190 -13.006) 28.349 6.638 ( 0.000 -14.962 4.037) 15.497 7.026 ( 0.000 17.048 14.636) 22.469 7.733 ( -0.000 -14.048 -10.530) 17.556 7.935 ( -0.000 -22.866 -18.768) 29.582 7.935 ( 0.000 -5.168 11.432) 12.546 8.621 ( -0.000 3.081 -8.461) 9.005 8.696 ( -0.000 -5.812 -9.158) 10.847 9.207 ( -0.000 2.290 -2.419) 3.331 9.551 ( 0.000 4.626 3.778) 5.972 10.050 ( -0.000 10.340 -9.474) 14.024 10.247 ( 0.000 5.244 9.320) 10.694 10.720 ( -0.000 5.629 1.251) 5.766 10.910 ( 0.000 0.957 9.486) 9.534 13.004 ( 0.000 -7.357 6.059) 9.531 13.366 ( 0.000 2.840 12.787) 13.098 14.217 ( -0.000 -1.251 -6.192) 6.317 14.313 ( 0.000 -0.711 3.624) 3.693 14.646 ( -0.000 3.673 -0.624) 3.726 14.881 ( -0.000 7.731 0.304) 7.737 18.058 ( -0.000 0.193 -9.359) 9.361 19.126 ( -0.000 -8.046 -5.811) 9.925 ======================= Grid point 37 (26/146) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( -1.729 6.842 8.684) 11.190 1.767 ( 1.369 11.097 5.314) 12.380 2.259 ( 2.122 -4.067 -0.915) 4.678 2.399 ( 0.345 -6.118 -2.137) 6.490 2.901 ( -5.401 -4.313 -4.812) 8.422 3.084 ( -2.330 11.388 1.407) 11.709 4.561 ( 13.922 -5.118 6.402) 16.155 5.290 ( 5.021 1.720 3.878) 6.573 5.772 ( -2.285 -20.303 -7.168) 21.652 6.620 ( 8.006 -10.973 -1.210) 13.638 7.144 ( -11.083 7.310 4.951) 14.170 7.459 ( 0.230 -14.553 -7.958) 16.588 7.684 ( -0.905 -11.973 -5.296) 13.123 8.122 ( 14.120 -3.553 4.463) 15.229 8.495 ( -1.364 -8.781 -6.884) 11.240 8.697 ( 11.166 -1.677 -11.476) 16.099 9.189 ( -8.516 8.192 -0.035) 11.817 9.637 ( 1.010 4.499 6.387) 7.877 9.945 ( -13.436 10.620 -4.644) 17.744 10.397 ( 4.056 1.306 3.940) 5.804 10.771 ( -2.145 6.763 1.215) 7.198 10.984 ( 0.362 2.799 8.042) 8.523 12.935 ( -7.418 -3.863 7.258) 11.074 13.367 ( -10.168 -0.005 8.457) 13.225 14.124 ( -2.913 -1.966 -6.209) 7.135 14.319 ( -0.829 -1.315 1.349) 2.058 14.736 ( 8.517 1.436 0.136) 8.639 15.024 ( 7.177 6.259 1.664) 9.667 18.025 ( 4.236 -1.746 -8.594) 9.739 18.998 ( -1.907 -8.288 -5.961) 10.385 ======================= Grid point 38 (27/146) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 1.029 4.605 6.369) 7.927 1.904 ( 1.839 8.599 2.096) 9.040 2.252 ( -0.967 -3.806 3.535) 5.284 2.366 ( 4.843 -3.280 -3.653) 6.897 2.724 ( -7.394 -4.921 -3.952) 9.721 3.041 ( -12.145 4.400 -0.377) 12.923 4.891 ( 20.171 7.268 2.741) 21.615 5.440 ( 10.225 -1.533 1.545) 10.454 5.648 ( 10.045 -13.575 3.083) 17.166 6.584 ( -1.139 -10.528 -1.445) 10.688 6.923 ( -4.449 -9.991 -12.901) 16.913 7.395 ( -1.943 0.453 -5.587) 5.932 7.621 ( 3.808 -5.580 6.901) 9.657 8.226 ( 3.193 -4.777 -7.677) 9.589 8.469 ( 8.486 -6.916 5.375) 12.195 8.851 ( 15.647 1.949 -13.948) 21.052 9.106 ( -8.219 6.428 2.556) 10.742 9.704 ( -4.728 1.522 8.012) 9.427 9.823 ( -10.013 11.731 0.206) 15.424 10.437 ( -1.902 0.450 1.722) 2.605 10.783 ( -2.439 3.809 -0.014) 4.524 11.062 ( -1.157 4.203 5.756) 7.221 12.796 ( -10.981 -3.240 6.419) 13.126 13.175 ( -15.453 -4.685 5.258) 16.982 14.051 ( 0.943 -1.445 -5.110) 5.393 14.285 ( -1.428 -1.805 -0.609) 2.381 14.917 ( 10.554 1.665 1.502) 10.790 15.186 ( 4.301 4.867 1.257) 6.616 18.066 ( 9.755 -2.038 -6.681) 11.998 18.844 ( -3.581 -7.453 -5.369) 9.859 ======================= Grid point 39 (28/146) ======================= q-point: ( 0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( -0.065 3.878 2.695) 4.723 2.044 ( 3.231 6.183 4.712) 8.418 2.200 ( 0.054 -2.874 -0.603) 2.938 2.436 ( 3.597 -0.820 0.821) 3.779 2.553 ( -4.022 -3.652 -2.190) 5.858 2.830 ( -14.416 0.992 -0.860) 14.476 5.250 ( 9.721 13.636 -3.726) 17.155 5.589 ( 12.543 -3.560 -2.386) 13.255 5.863 ( 17.499 -6.238 9.339) 20.793 6.413 ( -7.081 -8.337 7.280) 13.139 6.735 ( 4.240 -9.725 -15.682) 18.933 7.262 ( -6.963 -1.313 -8.291) 10.906 7.775 ( 11.310 1.356 2.939) 11.764 8.159 ( 2.949 -8.895 -3.270) 9.926 8.559 ( 0.219 -0.162 2.293) 2.310 8.848 ( -4.150 1.162 -6.959) 8.186 9.289 ( 19.415 3.402 1.720) 19.786 9.577 ( -13.465 3.219 0.465) 13.852 9.897 ( 1.019 7.621 8.864) 11.734 10.360 ( -10.300 0.896 1.676) 10.473 10.779 ( -0.735 1.966 -1.577) 2.626 11.068 ( -5.252 1.979 2.231) 6.039 12.638 ( -7.468 -3.865 3.739) 9.203 12.902 ( -14.058 -6.987 3.144) 16.010 14.065 ( 4.540 -0.164 -2.871) 5.375 14.244 ( -1.096 -1.278 -0.689) 1.819 15.092 ( 7.386 2.077 1.328) 7.787 15.248 ( -1.778 3.159 0.309) 3.638 18.218 ( 15.113 -1.037 -3.833) 15.626 18.688 ( -4.535 -5.538 -3.892) 8.148 ======================= Grid point 40 (29/146) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( -1.537 2.126 -0.037) 2.624 2.007 ( -8.215 -1.182 1.664) 8.465 2.304 ( -5.672 0.424 0.036) 5.688 2.365 ( 6.402 1.355 1.204) 6.653 2.605 ( 3.070 1.679 0.133) 3.501 2.691 ( 1.523 -0.725 1.055) 1.989 5.350 ( -5.537 7.438 -6.701) 11.441 5.696 ( 5.200 -5.592 -0.154) 7.638 6.038 ( 5.523 1.648 2.954) 6.476 6.295 ( -13.277 -2.323 6.779) 15.088 6.844 ( 29.066 -5.039 -6.840) 30.282 7.104 ( -3.997 -2.747 -4.092) 6.346 7.943 ( 7.256 1.534 -6.241) 9.693 8.171 ( 6.041 -5.026 3.461) 8.587 8.461 ( -7.935 0.708 -1.234) 8.061 8.845 ( 5.412 -0.789 0.392) 5.483 9.364 ( -13.230 0.577 1.386) 13.315 9.664 ( 17.042 4.468 0.355) 17.621 10.051 ( 3.611 4.080 5.861) 8.003 10.146 ( -16.824 0.275 1.470) 16.890 10.769 ( -1.684 1.746 -1.740) 2.985 10.966 ( -7.729 -1.158 -0.790) 7.856 12.560 ( -1.085 -2.675 0.912) 3.028 12.687 ( -6.193 -4.906 1.830) 8.110 14.137 ( 5.190 0.434 -0.926) 5.290 14.224 ( -0.025 -0.429 -0.054) 0.433 15.162 ( -3.760 1.683 -0.627) 4.168 15.235 ( 0.249 1.212 0.824) 1.486 18.462 ( 17.280 -0.080 -1.331) 17.331 18.559 ( -4.161 -2.835 -1.775) 5.339 ======================= Grid point 41 (30/146) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( -12.496 0.000 0.000) 12.496 1.979 ( 2.573 -0.000 -0.000) 2.573 2.118 ( -11.767 0.000 0.000) 11.767 2.516 ( 4.935 -0.000 -0.000) 4.935 2.669 ( 8.139 -0.000 -0.000) 8.139 2.824 ( 8.912 -0.000 -0.000) 8.912 5.183 ( -13.945 0.000 0.000) 13.945 5.662 ( -4.056 0.000 0.000) 4.056 6.028 ( -16.317 0.000 0.000) 16.317 6.227 ( 12.189 -0.000 -0.000) 12.189 7.017 ( -3.226 0.000 0.000) 3.226 7.291 ( 25.661 -0.000 -0.000) 25.661 8.009 ( 3.472 -0.000 -0.000) 3.472 8.124 ( -5.114 0.000 0.000) 5.114 8.553 ( 16.528 -0.000 -0.000) 16.528 8.955 ( 7.646 -0.000 -0.000) 7.646 9.167 ( -11.936 0.000 0.000) 11.936 9.785 ( -18.115 0.000 0.000) 18.115 9.898 ( 2.309 -0.000 -0.000) 2.309 10.218 ( 8.310 -0.000 -0.000) 8.310 10.720 ( -4.920 0.000 0.000) 4.920 10.837 ( -6.060 0.000 0.000) 6.060 12.526 ( -0.546 0.000 0.000) 0.546 12.685 ( 5.925 -0.000 -0.000) 5.925 14.203 ( 2.149 -0.000 -0.000) 2.149 14.239 ( 2.547 -0.000 -0.000) 2.547 15.057 ( -8.097 0.000 0.000) 8.097 15.243 ( -1.638 0.000 0.000) 1.638 18.475 ( -3.536 0.000 0.000) 3.536 18.736 ( 16.565 -0.000 -0.000) 16.565 ======================= Grid point 48 (31/146) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( -0.000 4.708 1.336) 4.894 1.852 ( 0.000 3.518 6.428) 7.328 2.198 ( -0.000 -1.141 -1.114) 1.595 2.340 ( 0.000 -5.377 0.307) 5.386 2.866 ( -0.000 -5.292 -4.651) 7.045 3.236 ( -0.000 11.848 1.805) 11.985 4.432 ( 0.000 -6.172 10.573) 12.242 5.287 ( 0.000 1.146 1.724) 2.071 5.551 ( -0.000 -17.324 -8.319) 19.218 6.450 ( -0.000 -7.532 -4.771) 8.916 7.095 ( -0.000 -24.105 -15.194) 28.494 7.457 ( 0.000 9.131 12.071) 15.136 7.596 ( 0.000 -9.028 -0.306) 9.033 8.040 ( 0.000 2.847 7.086) 7.637 8.312 ( -0.000 -12.839 -14.110) 19.077 8.558 ( -0.000 -0.114 -4.091) 4.093 9.370 ( -0.000 9.921 1.343) 10.011 9.673 ( 0.000 3.656 2.299) 4.319 10.103 ( -0.000 6.322 -6.410) 9.003 10.407 ( 0.000 1.297 6.055) 6.192 10.878 ( -0.000 8.489 1.888) 8.696 11.044 ( 0.000 2.191 6.521) 6.879 13.035 ( 0.000 0.036 8.311) 8.311 13.521 ( 0.000 1.867 5.438) 5.750 14.072 ( -0.000 -4.404 -8.004) 9.136 14.335 ( 0.000 -1.129 2.461) 2.708 14.646 ( -0.000 -1.392 -1.507) 2.051 15.026 ( 0.000 5.242 3.144) 6.113 17.914 ( -0.000 -3.011 -8.032) 8.578 18.903 ( -0.000 -7.575 -5.355) 9.276 ======================= Grid point 49 (32/146) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 0.774 0.930 1.849) 2.210 1.926 ( 2.597 1.450 0.840) 3.091 2.232 ( 3.125 0.920 1.680) 3.665 2.294 ( -1.137 -2.789 -0.046) 3.013 2.760 ( -4.659 -3.874 -2.990) 6.757 3.263 ( -8.749 5.983 0.615) 10.617 4.633 ( 19.944 1.368 9.069) 21.952 5.303 ( 3.550 -3.797 -2.199) 5.644 5.428 ( 4.362 -8.405 -0.507) 9.483 6.380 ( 4.930 -9.614 -8.932) 14.019 6.811 ( -2.351 -13.278 -9.436) 16.458 7.485 ( -4.263 2.264 5.723) 7.486 7.616 ( 1.240 -2.300 7.265) 7.720 8.103 ( 0.946 -4.959 -7.845) 9.329 8.219 ( 11.093 -4.111 -2.390) 12.069 8.613 ( 8.553 1.410 -2.157) 8.932 9.350 ( -10.950 6.954 0.194) 12.973 9.762 ( 3.421 2.101 3.408) 5.266 10.048 ( -7.661 5.241 -2.900) 9.725 10.453 ( 0.645 0.171 2.947) 3.021 10.901 ( -5.791 5.117 1.208) 7.822 11.129 ( 1.822 3.464 4.458) 5.932 13.011 ( -10.289 0.918 7.158) 12.567 13.434 ( -14.517 -0.270 3.089) 14.844 13.978 ( 0.473 -4.027 -6.516) 7.675 14.300 ( -2.882 -1.403 0.118) 3.208 14.740 ( 12.048 -0.588 0.105) 12.062 15.147 ( 6.098 3.710 2.496) 7.562 17.880 ( 5.244 -2.808 -5.998) 8.448 18.795 ( -1.869 -5.768 -4.081) 7.309 ======================= Grid point 50 (33/146) ======================= q-point: ( 0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 2.424 1.562 3.567) 4.587 1.989 ( 6.804 0.476 -1.635) 7.014 2.227 ( -3.690 -0.860 0.316) 3.802 2.338 ( 6.409 0.528 1.040) 6.515 2.618 ( -7.474 -2.314 -1.486) 7.964 3.091 ( -16.025 1.424 -0.154) 16.089 5.125 ( 24.381 11.191 2.841) 26.976 5.358 ( 10.201 -3.160 -2.493) 10.966 5.502 ( 14.235 -9.099 3.826) 17.323 6.304 ( 4.142 -9.525 -5.125) 11.582 6.663 ( -3.047 -2.748 -4.908) 6.397 7.412 ( -11.639 2.391 -0.419) 11.890 7.711 ( 5.864 2.370 8.785) 10.825 8.002 ( 2.045 -7.617 -8.263) 11.423 8.405 ( 14.157 -2.708 0.579) 14.425 8.787 ( 10.725 2.024 -3.555) 11.479 9.227 ( -7.577 3.430 0.669) 8.344 9.781 ( -6.964 0.499 2.105) 7.293 9.983 ( -2.525 3.302 1.308) 4.358 10.461 ( -1.882 0.265 0.863) 2.087 10.845 ( -5.086 2.356 0.100) 5.606 11.174 ( -2.743 1.968 1.992) 3.920 12.829 ( -15.135 -0.709 3.226) 15.491 13.150 ( -19.528 -2.018 1.406) 19.682 13.965 ( 4.601 -1.362 -2.701) 5.506 14.251 ( -1.642 -0.755 -0.497) 1.874 14.949 ( 12.424 0.362 0.617) 12.444 15.267 ( 3.169 1.929 0.891) 3.816 17.966 ( 11.639 -1.346 -2.849) 12.058 18.691 ( -3.413 -3.087 -2.204) 5.102 ======================= Grid point 51 (34/146) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( -0.617 0.000 0.000) 0.617 2.113 ( -0.886 0.000 0.000) 0.886 2.187 ( 6.430 -0.000 -0.000) 6.430 2.455 ( -0.302 0.000 0.000) 0.302 2.490 ( 1.328 -0.000 -0.000) 1.328 2.833 ( -15.114 0.000 0.000) 15.114 5.403 ( 2.134 -0.000 -0.000) 2.134 5.505 ( 12.774 -0.000 -0.000) 12.774 5.847 ( 23.930 -0.000 -0.000) 23.930 6.376 ( 16.039 -0.000 -0.000) 16.039 6.532 ( -10.872 0.000 0.000) 10.872 7.212 ( -11.864 0.000 0.000) 11.864 7.865 ( 3.992 -0.000 -0.000) 3.992 7.994 ( 8.913 -0.000 -0.000) 8.913 8.560 ( 3.231 -0.000 -0.000) 3.231 8.815 ( -4.290 0.000 0.000) 4.290 9.336 ( 17.800 -0.000 -0.000) 17.800 9.615 ( -12.394 0.000 0.000) 12.394 10.021 ( 3.097 -0.000 -0.000) 3.097 10.379 ( -9.776 0.000 0.000) 9.776 10.800 ( -1.983 0.000 0.000) 1.983 11.097 ( -8.123 0.000 0.000) 8.123 12.627 ( -9.217 0.000 0.000) 9.217 12.853 ( -15.775 0.000 0.000) 15.775 14.042 ( 6.125 -0.000 -0.000) 6.125 14.227 ( -0.748 0.000 0.000) 0.748 15.119 ( 7.929 -0.000 -0.000) 7.929 15.281 ( -2.491 0.000 0.000) 2.491 18.180 ( 16.481 -0.000 -0.000) 16.481 18.608 ( -4.263 0.000 0.000) 4.263 ======================= Grid point 60 (35/146) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( -0.000 -1.177 -1.631) 2.011 1.910 ( 0.000 -0.682 1.313) 1.480 2.235 ( 0.000 2.035 1.186) 2.356 2.291 ( 0.000 -1.247 0.572) 1.372 2.758 ( -0.000 -1.937 -1.369) 2.371 3.394 ( -0.000 3.875 0.511) 3.908 4.504 ( 0.000 -0.436 6.681) 6.695 5.204 ( -0.000 -5.159 -2.969) 5.952 5.371 ( 0.000 -0.636 0.649) 0.909 6.214 ( -0.000 -6.409 -6.334) 9.011 6.680 ( -0.000 -6.892 -4.899) 8.456 7.518 ( 0.000 -3.623 4.757) 5.980 7.657 ( 0.000 1.265 5.512) 5.655 7.982 ( -0.000 -4.881 -8.932) 10.179 8.138 ( -0.000 2.366 -0.788) 2.494 8.555 ( 0.000 0.885 1.341) 1.606 9.517 ( -0.000 3.880 0.658) 3.935 9.732 ( -0.000 1.183 0.218) 1.203 10.119 ( -0.000 1.634 -2.092) 2.654 10.467 ( 0.000 0.139 1.960) 1.965 11.024 ( -0.000 3.965 1.072) 4.107 11.138 ( 0.000 1.307 2.344) 2.684 13.166 ( 0.000 2.342 5.446) 5.928 13.587 ( 0.000 0.770 1.335) 1.541 13.891 ( -0.000 -3.800 -5.362) 6.572 14.338 ( 0.000 -0.655 0.813) 1.044 14.597 ( -0.000 -1.295 -0.776) 1.510 15.132 ( 0.000 2.054 1.906) 2.802 17.784 ( -0.000 -1.894 -3.480) 3.962 18.749 ( -0.000 -3.143 -2.191) 3.831 ======================= Grid point 61 (36/146) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 5.558 -0.000 -0.000) 5.558 1.920 ( 1.130 -0.000 -0.000) 1.130 2.262 ( 0.336 -0.000 -0.000) 0.336 2.281 ( 0.621 -0.000 -0.000) 0.621 2.705 ( -4.810 0.000 0.000) 4.810 3.322 ( -10.827 0.000 0.000) 10.827 4.735 ( 24.548 -0.000 -0.000) 24.548 5.209 ( 5.076 -0.000 -0.000) 5.076 5.381 ( 1.778 -0.000 -0.000) 1.778 6.185 ( 2.704 -0.000 -0.000) 2.704 6.642 ( 0.703 -0.000 -0.000) 0.703 7.560 ( -0.741 0.000 0.000) 0.741 7.661 ( 2.073 -0.000 -0.000) 2.073 7.919 ( -0.812 0.000 0.000) 0.812 8.205 ( 7.975 -0.000 -0.000) 7.975 8.630 ( 7.722 -0.000 -0.000) 7.722 9.418 ( -11.372 0.000 0.000) 11.372 9.802 ( 4.154 -0.000 -0.000) 4.154 10.073 ( -5.318 0.000 0.000) 5.318 10.475 ( 0.047 -0.000 -0.000) 0.047 10.962 ( -7.332 0.000 0.000) 7.332 11.194 ( 2.243 -0.000 -0.000) 2.243 13.083 ( -13.096 0.000 0.000) 13.096 13.449 ( -16.272 0.000 0.000) 16.272 13.881 ( 3.134 -0.000 -0.000) 3.134 14.285 ( -3.560 0.000 0.000) 3.560 14.733 ( 13.789 -0.000 -0.000) 13.789 15.201 ( 5.574 -0.000 -0.000) 5.574 17.809 ( 5.779 -0.000 -0.000) 5.779 18.712 ( -1.852 0.000 0.000) 1.852 ======================= Grid point 135 (37/146) ======================= q-point: ( 0.09 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 0.000 -0.000 25.520) 25.520 0.500 ( 0.000 -0.000 25.520) 25.520 0.868 ( 0.000 -0.000 43.707) 43.707 2.617 ( 0.000 -0.000 1.018) 1.018 2.617 ( 0.000 -0.000 1.018) 1.018 3.314 ( -0.000 0.000 -4.470) 4.470 4.728 ( 0.000 -0.000 4.826) 4.826 4.728 ( 0.000 -0.000 4.826) 4.826 6.024 ( 0.000 -0.000 3.019) 3.019 7.583 ( -0.000 0.000 -2.399) 2.399 7.583 ( -0.000 0.000 -2.399) 2.399 7.920 ( -0.000 0.000 -3.518) 3.518 8.231 ( -0.000 0.000 -5.812) 5.812 8.302 ( 0.000 -0.000 2.542) 2.542 8.302 ( 0.000 -0.000 2.542) 2.542 9.265 ( -0.000 0.000 -8.851) 8.851 9.265 ( -0.000 0.000 -8.851) 8.851 9.777 ( 0.000 -0.000 6.549) 6.549 9.777 ( 0.000 -0.000 6.549) 6.549 9.847 ( -0.000 0.000 -7.265) 7.265 10.771 ( 0.000 -0.000 2.585) 2.585 10.771 ( 0.000 -0.000 2.585) 2.585 13.631 ( 0.000 -0.000 8.034) 8.034 13.811 ( 0.000 -0.000 3.643) 3.643 13.868 ( 0.000 -0.000 0.213) 0.213 13.868 ( 0.000 -0.000 0.213) 0.213 14.307 ( -0.000 0.000 -1.483) 1.483 14.307 ( -0.000 0.000 -1.483) 1.483 17.654 ( 0.000 -0.000 3.613) 3.613 19.434 ( -0.000 0.000 -2.516) 2.516 ======================= Grid point 136 (38/146) ======================= q-point: ( 0.18 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 5.335 3.080 19.487) 20.437 0.909 ( 10.342 5.971 23.957) 26.768 1.480 ( 27.823 16.064 27.141) 42.057 2.596 ( -1.697 -0.980 -0.087) 1.962 2.720 ( 4.421 2.553 -4.315) 6.684 3.253 ( -2.794 -1.613 -5.678) 6.531 4.829 ( 6.666 3.848 -5.479) 9.448 4.860 ( 4.523 2.611 9.779) 11.086 6.062 ( 1.001 0.578 11.743) 11.799 7.200 ( -21.254 -12.271 -1.617) 24.595 7.589 ( -9.607 -5.547 -0.445) 11.102 7.990 ( -2.539 -1.466 6.315) 6.962 8.009 ( 6.096 3.520 -9.533) 11.851 8.378 ( 2.006 1.158 5.545) 6.010 8.550 ( 11.306 6.527 -20.863) 24.611 9.168 ( -0.837 -0.483 -15.398) 15.428 9.201 ( -3.431 -1.981 -7.435) 8.425 9.601 ( -12.225 -7.058 7.672) 16.066 9.765 ( -0.992 -0.573 -6.892) 6.987 9.983 ( 7.747 4.473 7.923) 11.950 10.728 ( -2.007 -1.158 2.142) 3.155 10.778 ( -2.975 -1.718 4.832) 5.929 13.174 ( -14.493 -8.368 26.536) 31.372 13.488 ( -17.030 -9.832 3.060) 19.901 14.121 ( -0.943 -0.545 -2.021) 2.296 14.192 ( 11.483 6.630 0.901) 13.291 14.361 ( 7.306 4.218 0.325) 8.443 14.563 ( 18.089 10.444 -9.544) 22.965 17.934 ( 15.586 8.999 -9.557) 20.378 19.393 ( -2.060 -1.189 -3.611) 4.324 ======================= Grid point 137 (39/146) ======================= q-point: ( 0.27 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 11.996 6.926 12.969) 18.975 1.254 ( 9.655 5.574 17.706) 20.924 2.155 ( 20.819 12.020 12.804) 27.237 2.540 ( -3.142 -1.814 -1.586) 3.959 2.745 ( 1.082 0.625 -2.737) 3.008 3.122 ( -5.922 -3.419 -6.383) 9.355 4.896 ( 4.478 2.585 -7.019) 8.718 5.037 ( 4.775 2.757 14.164) 15.199 6.263 ( 9.555 5.517 16.656) 19.979 6.772 ( -18.447 -10.650 4.283) 21.727 7.224 ( -21.463 -12.392 -1.259) 24.815 8.010 ( 2.098 1.211 -16.741) 16.916 8.059 ( 2.692 1.554 3.085) 4.380 8.465 ( 2.324 1.342 6.858) 7.364 8.561 ( 2.636 1.522 -18.475) 18.724 9.038 ( 0.550 0.318 -15.205) 15.218 9.066 ( -4.460 -2.575 -6.080) 7.968 9.471 ( -4.252 -2.455 2.718) 5.612 9.664 ( -4.748 -2.741 -7.049) 8.930 10.179 ( 3.820 2.206 10.834) 11.697 10.732 ( 1.488 0.859 0.771) 1.884 10.740 ( -2.915 -1.683 6.278) 7.123 13.169 ( -3.393 -1.959 19.047) 19.446 13.169 ( -14.621 -8.442 3.390) 17.220 14.076 ( -1.798 -1.038 0.320) 2.101 14.300 ( 2.459 1.420 -2.353) 3.688 14.630 ( 12.591 7.270 4.450) 15.205 14.807 ( 10.326 5.962 -5.283) 13.042 18.123 ( 8.829 5.097 -8.481) 13.261 19.299 ( -4.261 -2.460 -5.129) 7.107 ======================= Grid point 138 (40/146) ======================= q-point: ( 0.36 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 12.621 7.287 9.020) 17.139 1.536 ( 8.100 4.677 11.171) 14.570 2.453 ( -3.458 -1.997 -1.342) 4.213 2.453 ( 3.568 2.060 2.379) 4.757 2.751 ( -0.244 -0.141 -1.354) 1.383 2.926 ( -8.601 -4.966 -6.074) 11.642 4.990 ( 9.390 5.421 -7.032) 12.923 5.226 ( 3.162 1.825 17.511) 17.888 6.517 ( -9.747 -5.628 10.514) 15.402 6.588 ( -0.717 -0.414 5.343) 5.407 6.793 ( -5.626 -3.248 7.518) 9.936 7.902 ( 0.416 0.240 -23.940) 23.945 8.115 ( 2.319 1.339 0.410) 2.709 8.477 ( 2.036 1.175 -19.332) 19.474 8.517 ( -2.417 -1.396 2.709) 3.890 8.979 ( -0.341 -0.197 -0.590) 0.709 9.042 ( 4.645 2.682 -5.515) 7.693 9.402 ( -2.442 -1.410 -2.177) 3.563 9.479 ( -9.435 -5.447 -1.458) 10.992 10.239 ( -4.729 -2.731 10.458) 11.798 10.769 ( 1.924 1.111 6.276) 6.658 10.794 ( 3.874 2.237 -0.244) 4.480 12.926 ( -9.983 -5.764 3.331) 11.999 13.193 ( -4.506 -2.602 12.321) 13.374 14.060 ( -0.095 -0.055 1.184) 1.189 14.311 ( 0.244 0.141 -2.767) 2.781 14.887 ( 8.384 4.841 5.412) 11.091 14.950 ( 5.859 3.383 -3.975) 7.846 18.245 ( 7.789 4.497 -6.153) 10.897 19.148 ( -6.285 -3.629 -6.705) 9.880 ======================= Grid point 139 (41/146) ======================= q-point: ( 0.45 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 8.746 5.049 5.974) 11.733 1.727 ( 4.129 2.384 6.051) 7.703 2.420 ( 0.545 0.315 2.766) 2.837 2.443 ( -3.625 -2.093 0.972) 4.297 2.674 ( -4.543 -2.623 -3.519) 6.317 2.698 ( -8.920 -5.150 -4.889) 11.401 5.162 ( 9.275 5.355 -10.756) 15.179 5.394 ( 2.253 1.301 18.379) 18.562 6.226 ( -14.978 -8.647 -3.419) 17.629 6.454 ( -5.166 -2.982 12.652) 13.988 7.166 ( 17.881 10.323 7.607) 22.004 7.748 ( 1.465 0.846 -28.882) 28.931 8.206 ( 5.983 3.454 3.180) 7.605 8.351 ( -11.343 -6.549 -6.693) 14.709 8.427 ( 5.808 3.353 -21.817) 22.825 9.029 ( -0.452 -0.261 7.910) 7.928 9.067 ( -3.492 -2.016 3.834) 5.564 9.314 ( -5.129 -2.961 8.518) 10.374 9.398 ( 5.492 3.171 -4.047) 7.523 10.134 ( -10.705 -6.180 10.018) 15.910 10.864 ( 3.161 1.825 3.075) 4.773 10.870 ( 3.044 1.758 -1.382) 3.777 12.798 ( -3.938 -2.274 3.232) 5.579 13.123 ( -8.025 -4.633 8.031) 12.262 14.090 ( 2.301 1.328 0.940) 2.818 14.279 ( -1.633 -0.943 -2.325) 2.994 15.006 ( 2.161 1.248 -4.751) 5.366 15.052 ( 3.993 2.305 5.369) 7.076 18.396 ( 9.732 5.619 -3.851) 11.879 18.954 ( -7.465 -4.310 -7.626) 11.509 ======================= Grid point 140 (42/146) ======================= q-point: ( 0.55 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 6.702 3.869 5.886) 9.723 1.762 ( -3.569 -2.061 3.653) 5.507 2.360 ( -3.151 -1.819 -2.748) 4.560 2.400 ( -6.921 -3.996 -1.640) 8.158 2.600 ( 0.092 0.053 0.701) 0.709 2.606 ( 3.985 2.301 4.167) 6.208 5.123 ( -4.658 -2.689 -16.451) 17.308 5.574 ( 4.869 2.811 15.285) 16.286 6.081 ( 1.466 0.846 -0.245) 1.710 6.367 ( -10.649 -6.148 8.196) 14.777 7.518 ( 16.350 9.440 -10.510) 21.607 7.603 ( 0.706 0.408 -27.186) 27.198 8.003 ( -14.774 -8.530 -9.264) 19.413 8.366 ( 7.474 4.315 -10.812) 13.834 8.493 ( 8.729 5.040 1.451) 10.183 8.996 ( -6.088 -3.515 12.159) 14.045 8.996 ( -3.523 -2.034 6.167) 7.388 9.421 ( 5.112 2.951 14.876) 16.004 9.553 ( 9.138 5.276 -0.923) 10.592 9.934 ( -13.759 -7.944 10.571) 19.083 10.882 ( -0.905 -0.522 -2.913) 3.095 10.914 ( 1.062 0.613 -2.221) 2.537 12.794 ( 1.148 0.663 3.162) 3.428 12.975 ( -9.165 -5.291 5.234) 11.806 14.166 ( 4.146 2.394 0.658) 4.832 14.221 ( -2.612 -1.508 -0.939) 3.159 14.991 ( -0.117 -0.068 -5.887) 5.888 15.130 ( 0.617 0.356 4.220) 4.280 18.607 ( 11.561 6.675 -1.822) 13.474 18.748 ( -7.198 -4.156 -7.262) 11.038 ======================= Grid point 141 (43/146) ======================= q-point: (-0.36 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( -7.710 -4.451 3.337) 9.507 1.856 ( -2.116 -1.222 5.783) 6.278 2.269 ( 0.225 0.130 -3.840) 3.848 2.295 ( 0.306 0.177 -4.116) 4.131 2.700 ( 6.835 3.946 4.365) 9.019 2.763 ( 4.990 2.881 7.821) 9.714 4.877 ( -5.805 -3.351 -17.682) 18.910 5.768 ( 2.332 1.347 10.161) 10.512 6.133 ( -9.089 -5.248 -0.603) 10.512 6.146 ( 2.575 1.486 0.303) 2.988 7.330 ( -16.099 -9.295 -11.110) 21.657 7.732 ( -2.103 -1.214 -14.514) 14.715 7.776 ( 18.081 10.439 -19.739) 28.732 8.399 ( 5.325 3.074 -17.142) 18.211 8.674 ( 2.467 1.424 9.918) 10.319 8.977 ( -3.440 -1.986 12.646) 13.255 9.095 ( 8.274 4.777 8.768) 12.967 9.581 ( -1.737 -1.003 2.629) 3.307 9.740 ( 7.976 4.605 1.000) 9.264 9.768 ( -6.175 -3.565 25.529) 26.506 10.796 ( -4.790 -2.766 -3.730) 6.671 10.881 ( -1.361 -0.786 -6.659) 6.842 12.834 ( -5.916 -3.416 3.180) 7.536 12.857 ( 2.263 1.307 2.526) 3.634 14.165 ( -2.493 -1.439 1.042) 3.062 14.261 ( 4.208 2.430 0.430) 4.878 14.935 ( -1.432 -0.827 -6.144) 6.363 15.136 ( -1.853 -1.070 2.059) 2.970 18.570 ( -5.474 -3.160 -5.646) 8.476 18.849 ( 11.575 6.683 -0.638) 13.381 ======================= Grid point 142 (44/146) ======================= q-point: (-0.27 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( -13.080 -7.552 2.811) 15.363 1.683 ( -14.012 -8.090 2.359) 16.351 2.354 ( 6.025 3.479 -0.795) 7.003 2.356 ( 5.952 3.436 -2.464) 7.301 2.862 ( -1.025 -0.592 6.498) 6.605 2.905 ( 9.226 5.327 4.063) 11.402 4.703 ( -0.187 -0.108 -16.081) 16.082 5.586 ( -16.269 -9.393 1.934) 18.885 6.199 ( 3.442 1.987 1.498) 4.247 6.256 ( 16.807 9.704 -3.701) 19.757 6.866 ( -22.684 -13.097 1.059) 26.215 7.669 ( 3.329 1.922 -12.955) 13.513 8.018 ( 13.831 7.985 -16.852) 23.217 8.418 ( 6.891 3.979 -12.210) 14.574 8.766 ( 2.270 1.311 5.636) 6.216 8.978 ( -3.677 -2.123 9.246) 10.174 9.351 ( 10.814 6.243 2.070) 12.657 9.439 ( -7.024 -4.056 0.948) 8.166 9.880 ( 3.616 2.087 1.968) 4.615 9.950 ( 1.445 0.834 28.896) 28.944 10.666 ( -4.703 -2.715 -1.945) 5.768 10.784 ( -2.614 -1.509 -9.302) 9.780 12.788 ( 0.518 0.299 1.616) 1.723 12.889 ( -1.142 -0.660 1.921) 2.330 14.135 ( -1.392 -0.804 2.966) 3.374 14.337 ( 2.535 1.464 -0.086) 2.928 14.849 ( -3.406 -1.966 -5.202) 6.521 15.081 ( -3.767 -2.175 -0.364) 4.365 18.449 ( -3.104 -1.792 -3.736) 5.178 19.075 ( 9.811 5.665 -0.371) 11.335 ======================= Grid point 143 (45/146) ======================= q-point: (-0.18 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -16.007 -9.241 6.004) 19.434 1.354 ( -17.856 -10.309 2.442) 20.763 2.338 ( -10.274 -5.931 -2.111) 12.049 2.483 ( 5.357 3.093 0.190) 6.188 2.810 ( -3.712 -2.143 1.929) 4.700 3.111 ( 7.755 4.477 2.047) 9.185 4.646 ( 2.359 1.362 -11.744) 12.055 5.317 ( -8.229 -4.751 -0.929) 9.547 6.387 ( 13.682 7.899 4.223) 16.353 6.392 ( -19.096 -11.025 8.705) 23.707 6.671 ( 19.482 11.248 -7.181) 23.614 7.699 ( 5.619 3.244 -7.302) 9.768 8.109 ( 4.410 2.546 -10.544) 11.709 8.540 ( 5.545 3.202 -1.603) 6.601 8.850 ( 5.764 3.328 -3.382) 7.466 8.940 ( -2.975 -1.718 3.017) 4.572 9.345 ( -3.449 -1.991 3.431) 5.257 9.557 ( 10.829 6.252 -9.947) 15.978 9.910 ( -1.616 -0.933 3.622) 4.074 10.120 ( -2.657 -1.534 24.562) 24.753 10.600 ( -1.348 -0.778 1.214) 1.974 10.672 ( -1.548 -0.894 -9.429) 9.597 12.823 ( -6.569 -3.793 3.849) 8.506 12.884 ( 7.742 4.470 0.806) 8.976 14.146 ( 0.238 0.138 4.314) 4.323 14.361 ( 0.003 0.001 -0.886) 0.886 14.716 ( -6.785 -3.917 -3.302) 8.502 14.978 ( -4.995 -2.884 -2.205) 6.174 18.384 ( -1.196 -0.690 -3.085) 3.380 19.253 ( 7.125 4.114 -0.691) 8.256 ======================= Grid point 144 (46/146) ======================= q-point: (-0.09 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( -16.844 -9.725 12.216) 22.968 0.977 ( -19.951 -11.519 7.053) 24.093 1.843 ( -33.533 -19.360 2.091) 38.777 2.570 ( 2.655 1.533 0.779) 3.163 2.801 ( 1.820 1.051 -2.670) 3.398 3.248 ( 4.835 2.791 -0.806) 5.641 4.634 ( 1.815 1.048 -6.076) 6.428 5.194 ( -2.789 -1.610 -6.917) 7.630 6.099 ( -14.865 -8.582 18.151) 24.982 6.821 ( 22.663 13.085 5.889) 26.824 7.057 ( 20.209 11.668 -9.894) 25.346 7.805 ( 5.892 3.402 -0.020) 6.804 8.134 ( 3.740 2.159 -6.865) 8.110 8.504 ( -10.427 -6.020 6.465) 13.666 8.909 ( 1.180 0.681 -7.579) 7.701 9.001 ( 12.650 7.304 -13.100) 19.621 9.322 ( -1.440 -0.831 6.190) 6.409 9.663 ( 5.404 3.120 -11.280) 12.891 9.918 ( 0.307 0.177 4.349) 4.363 10.091 ( -9.706 -5.604 4.893) 12.229 10.610 ( 1.512 0.873 1.129) 2.080 10.640 ( 1.463 0.845 0.678) 1.820 12.694 ( -8.993 -5.192 13.041) 16.670 13.118 ( 13.553 7.825 0.773) 15.669 14.195 ( 1.415 0.817 4.470) 4.759 14.323 ( -3.048 -1.760 -1.608) 3.869 14.520 ( -9.917 -5.726 -1.059) 11.500 14.846 ( -5.514 -3.183 -4.215) 7.635 18.338 ( -1.099 -0.635 -6.979) 7.093 19.368 ( 4.391 2.535 -1.222) 5.215 ======================= Grid point 147 (47/146) ======================= q-point: ( 0.18 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 0.000 17.439 16.663) 24.120 1.033 ( 0.000 13.542 21.280) 25.224 1.600 ( 0.000 21.092 29.148) 35.979 2.632 ( 0.000 -0.914 0.468) 1.027 2.652 ( -0.000 2.103 -4.087) 4.596 3.218 ( -0.000 -2.431 -6.545) 6.982 4.713 ( 0.000 -5.454 7.137) 8.982 4.983 ( 0.000 9.168 6.169) 11.050 6.204 ( 0.000 12.997 8.083) 15.306 7.252 ( 0.000 -21.974 -6.761) 22.990 7.394 ( 0.000 -19.342 1.358) 19.389 7.998 ( -0.000 4.210 -9.774) 10.643 8.085 ( 0.000 -3.490 1.510) 3.802 8.309 ( -0.000 7.322 -0.180) 7.324 8.477 ( -0.000 7.235 -6.021) 9.412 8.925 ( -0.000 -16.943 -12.691) 21.169 9.305 ( -0.000 10.381 -8.000) 13.105 9.630 ( -0.000 -8.968 -7.304) 11.566 9.860 ( 0.000 -2.605 7.860) 8.280 9.926 ( 0.000 7.701 3.892) 8.629 10.717 ( 0.000 -5.670 2.127) 6.056 10.835 ( 0.000 0.459 5.606) 5.624 13.331 ( 0.000 -14.766 21.286) 25.906 13.495 ( 0.000 -19.441 3.119) 19.690 14.159 ( -0.000 10.069 -0.216) 10.072 14.266 ( -0.000 5.406 1.462) 5.600 14.331 ( -0.000 7.398 -0.799) 7.441 14.435 ( -0.000 19.210 -7.612) 20.663 17.883 ( -0.000 12.949 -3.986) 13.548 19.366 ( -0.000 -2.746 -4.591) 5.350 ======================= Grid point 148 (48/146) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -5.637 19.136 14.163) 24.465 1.329 ( 4.430 8.112 19.391) 21.481 2.089 ( 14.424 16.388 15.734) 26.911 2.563 ( -3.525 -1.765 -1.644) 4.271 2.696 ( 3.530 0.810 -3.161) 4.807 3.124 ( -3.233 -3.215 -6.854) 8.232 4.762 ( 5.701 -5.827 5.259) 9.701 5.121 ( 2.728 6.221 10.190) 12.247 6.372 ( -0.465 10.989 11.716) 16.070 6.868 ( -11.668 -20.958 0.957) 24.006 7.277 ( 0.926 -19.657 -2.184) 19.799 7.791 ( -6.782 -7.727 -7.820) 12.917 8.171 ( 4.150 7.089 -8.822) 12.054 8.389 ( 3.586 4.650 -9.955) 11.558 8.500 ( -1.296 0.238 -3.675) 3.904 8.756 ( 6.802 -12.078 -4.290) 14.511 9.267 ( -9.202 9.995 -8.146) 15.841 9.487 ( -2.145 -10.527 -2.466) 11.022 9.717 ( -9.071 1.304 1.625) 9.307 10.186 ( 9.203 6.147 7.254) 13.232 10.684 ( 0.488 -4.041 1.400) 4.305 10.854 ( -3.042 2.002 5.813) 6.860 13.253 ( -8.315 -13.400 7.891) 17.634 13.342 ( -4.832 -5.766 12.729) 14.786 14.138 ( -4.893 1.831 -0.947) 5.310 14.293 ( -0.238 3.303 -0.864) 3.422 14.533 ( 11.061 9.165 2.989) 14.672 14.683 ( 10.574 12.483 -4.191) 16.888 18.005 ( 6.008 6.297 -5.311) 10.196 19.283 ( -2.140 -4.247 -6.044) 7.691 ======================= Grid point 149 (49/146) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 1.094 16.227 11.234) 19.766 1.569 ( 4.400 5.547 14.379) 16.027 2.393 ( 5.027 -0.308 2.219) 5.503 2.487 ( -2.001 -0.424 -1.280) 2.413 2.752 ( 1.441 4.152 -1.108) 4.533 2.973 ( -6.489 -3.419 -6.002) 9.477 4.843 ( 7.529 -2.388 1.593) 8.058 5.316 ( 4.676 4.786 14.421) 15.898 6.424 ( 2.113 -23.980 8.078) 25.392 6.698 ( -4.485 7.410 10.399) 13.534 7.032 ( -11.421 -6.685 0.632) 13.249 7.617 ( 3.547 -9.474 -14.454) 17.642 8.132 ( 0.715 0.854 -22.671) 22.699 8.368 ( -5.741 1.421 -8.461) 10.323 8.449 ( 7.487 -5.967 -3.999) 10.375 8.862 ( 7.142 1.080 7.702) 10.560 9.164 ( -4.482 6.637 -9.084) 12.110 9.353 ( -5.077 -5.487 3.514) 8.260 9.632 ( -6.418 2.334 1.273) 6.947 10.352 ( -0.487 2.892 7.145) 7.723 10.692 ( 3.933 -2.159 0.986) 4.594 10.872 ( -2.265 4.595 4.696) 6.950 13.027 ( -9.400 -10.824 5.393) 15.317 13.308 ( -5.205 -3.816 10.286) 12.143 14.085 ( -2.063 -0.213 -0.056) 2.074 14.306 ( -0.407 1.861 -1.702) 2.555 14.794 ( 10.509 4.437 2.715) 11.726 14.906 ( 6.576 9.964 -1.474) 12.029 18.114 ( 7.470 2.483 -5.230) 9.451 19.144 ( -4.227 -5.344 -7.794) 10.352 ======================= Grid point 150 (50/146) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 3.303 11.385 7.781) 14.180 1.753 ( 3.419 4.350 9.697) 11.164 2.381 ( 0.025 -4.850 1.787) 5.169 2.480 ( 1.053 0.023 -1.984) 2.247 2.715 ( -5.851 -2.102 -3.217) 7.000 2.792 ( -9.716 -1.180 -3.332) 10.339 4.993 ( 10.184 2.158 -1.906) 10.583 5.514 ( 3.042 4.231 15.188) 16.057 6.256 ( -3.515 -19.232 3.683) 19.895 6.612 ( -10.448 -2.790 6.520) 12.628 7.031 ( 7.491 0.880 1.023) 7.612 7.527 ( 4.984 -2.694 -19.417) 20.227 8.024 ( 8.287 -8.446 -19.293) 22.632 8.269 ( -2.630 5.061 -5.997) 8.276 8.431 ( -2.343 -0.847 -5.873) 6.379 9.013 ( 2.267 -3.649 7.531) 8.670 9.149 ( 4.971 1.991 -3.687) 6.502 9.324 ( -1.832 6.633 6.496) 9.463 9.551 ( -9.678 4.042 6.509) 12.344 10.322 ( -8.660 -1.383 7.214) 11.355 10.770 ( 5.760 -0.739 -0.317) 5.816 10.917 ( -1.058 4.881 2.024) 5.389 12.851 ( -5.895 -7.670 5.436) 11.096 13.217 ( -6.360 -8.248 7.139) 12.627 14.073 ( 1.138 -0.321 -0.364) 1.237 14.289 ( -1.549 0.385 -1.954) 2.523 14.961 ( 4.514 4.184 -1.146) 6.261 15.058 ( 3.409 5.909 2.213) 7.172 18.244 ( 10.396 2.048 -3.997) 11.325 18.958 ( -5.696 -5.622 -9.194) 12.189 ======================= Grid point 151 (51/146) ======================= q-point: ( 0.55 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 2.900 6.298 5.232) 8.686 1.871 ( -1.738 4.920 7.457) 9.101 2.343 ( -0.027 -5.131 -0.394) 5.146 2.466 ( -5.718 -2.663 -2.132) 6.658 2.599 ( -0.916 -1.115 0.448) 1.511 2.635 ( -3.598 1.389 0.840) 3.947 5.090 ( 0.120 2.822 -8.029) 8.511 5.696 ( 1.352 7.703 12.832) 15.028 6.038 ( -3.960 -8.129 -0.467) 9.054 6.511 ( -7.496 -7.139 8.530) 13.413 7.127 ( 15.147 -6.282 -16.089) 22.972 7.462 ( 4.977 -1.257 -19.873) 20.525 7.964 ( 3.127 -6.867 -12.367) 14.487 8.233 ( -4.095 6.203 -13.463) 15.379 8.445 ( 8.298 2.324 6.356) 10.708 8.959 ( -0.715 -9.404 2.188) 9.681 9.236 ( -6.141 4.475 9.499) 12.164 9.470 ( 7.981 4.864 5.917) 11.062 9.573 ( -2.556 13.232 10.167) 16.882 10.168 ( -13.291 -4.066 8.840) 16.472 10.821 ( 2.940 -2.227 -2.530) 4.473 10.932 ( -1.962 3.113 -2.208) 4.291 12.776 ( 0.104 -6.311 5.587) 8.429 13.054 ( -6.960 -11.571 5.443) 14.559 14.113 ( 3.952 0.541 -0.801) 4.068 14.248 ( -1.993 -0.232 -1.181) 2.328 15.002 ( -2.107 5.685 -4.682) 7.660 15.154 ( 1.493 1.844 3.911) 4.575 18.437 ( 13.420 2.992 -2.405) 13.958 18.755 ( -5.902 -4.842 -9.468) 12.162 ======================= Grid point 152 (52/146) ======================= q-point: (-0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( -6.007 0.456 4.606) 7.583 1.900 ( -0.332 3.338 5.086) 6.093 2.237 ( -7.514 -5.565 -3.265) 9.904 2.350 ( -1.063 4.434 -2.460) 5.181 2.624 ( 6.221 -0.415 2.920) 6.885 2.761 ( 6.219 3.411 7.285) 10.168 4.940 ( -12.192 5.351 -13.580) 19.018 5.811 ( -1.289 4.012 6.159) 7.462 6.058 ( 8.303 -2.601 1.584) 8.844 6.275 ( -14.132 -8.950 0.379) 16.732 7.207 ( 10.716 -3.617 -18.586) 21.757 7.440 ( 10.155 -5.262 -9.249) 14.710 7.808 ( -8.539 5.357 -13.934) 17.198 8.189 ( 5.179 3.571 -17.259) 18.369 8.684 ( 10.858 -0.733 8.672) 13.915 8.907 ( 1.999 -6.949 5.287) 8.958 9.216 ( -5.307 0.032 12.469) 13.552 9.688 ( 1.172 8.392 5.564) 10.137 9.716 ( -0.594 8.800 1.794) 9.000 10.016 ( -7.140 -1.318 18.916) 20.261 10.786 ( -1.012 -3.879 -3.859) 5.564 10.878 ( -3.814 0.783 -5.681) 6.887 12.780 ( 2.684 -8.794 4.564) 10.265 12.895 ( -3.084 -8.622 5.212) 10.536 14.173 ( 2.104 -0.169 -0.525) 2.176 14.230 ( 1.231 1.366 -0.046) 1.839 14.960 ( -4.634 4.634 -5.410) 8.498 15.186 ( -1.715 1.121 2.420) 3.171 18.572 ( -4.527 -3.228 -8.385) 10.061 18.683 ( 14.234 3.743 -1.338) 14.778 ======================= Grid point 153 (53/146) ======================= q-point: (-0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( -13.077 -3.695 3.187) 13.957 1.874 ( -11.951 -1.875 3.598) 12.621 2.152 ( 7.723 -3.138 -1.538) 8.476 2.416 ( 1.398 9.692 -2.230) 10.043 2.796 ( 10.333 1.639 3.316) 10.975 2.914 ( 2.980 1.528 7.482) 8.197 4.729 ( -9.868 9.206 -13.473) 19.069 5.739 ( -11.987 -8.628 -2.443) 14.970 5.976 ( 1.738 -7.139 -4.222) 8.474 6.279 ( 7.308 9.516 3.413) 12.474 7.059 ( -12.031 -10.586 0.758) 16.043 7.553 ( 6.889 -0.429 -6.429) 9.432 7.772 ( 10.705 14.577 -20.697) 27.485 8.212 ( 7.251 1.838 -14.131) 15.989 8.818 ( 1.275 5.004 0.578) 5.196 8.988 ( 7.621 -7.162 9.388) 14.054 9.239 ( 2.195 -3.577 6.564) 7.791 9.535 ( -11.503 -2.396 -2.017) 11.922 9.882 ( 3.395 3.365 6.821) 8.329 10.173 ( 0.424 7.397 21.847) 23.070 10.687 ( -3.236 -3.982 -3.564) 6.248 10.768 ( -4.538 -0.392 -6.554) 7.982 12.727 ( 1.703 -9.788 2.895) 10.348 12.894 ( 2.548 -4.455 5.959) 7.864 14.177 ( -1.013 0.783 1.806) 2.214 14.293 ( 3.810 0.933 -1.110) 4.076 14.882 ( -5.220 2.550 -4.561) 7.386 15.152 ( -4.874 1.287 0.131) 5.043 18.445 ( -2.768 -1.270 -6.678) 7.340 18.931 ( 13.033 3.637 -1.105) 13.576 ======================= Grid point 154 (54/146) ======================= q-point: (-0.18 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -15.418 -6.040 5.184) 17.352 1.616 ( -18.338 -3.011 3.108) 18.842 2.288 ( 8.921 -1.284 -0.797) 9.048 2.492 ( -0.498 5.505 -1.751) 5.798 2.892 ( -4.553 -3.089 4.122) 6.874 3.025 ( 8.065 2.747 1.482) 8.648 4.644 ( -4.089 11.386 -9.503) 15.384 5.419 ( -12.520 -4.882 -4.831) 14.280 6.042 ( 17.240 -9.391 -1.671) 19.703 6.548 ( 9.321 12.399 1.282) 15.565 6.738 ( -17.911 -5.583 7.702) 20.281 7.596 ( 4.736 1.486 -4.243) 6.530 7.991 ( 9.462 9.444 -10.673) 17.107 8.324 ( 14.479 5.873 -11.857) 19.614 8.859 ( -1.946 2.035 0.549) 2.869 9.031 ( -3.333 1.764 0.486) 3.803 9.305 ( 9.873 -4.245 -4.981) 11.845 9.384 ( -1.568 -4.879 1.642) 5.381 9.937 ( -0.724 -3.586 4.839) 6.067 10.348 ( -3.753 4.318 19.505) 20.326 10.565 ( -1.829 -4.962 -7.906) 9.512 10.689 ( -2.822 2.100 0.363) 3.536 12.738 ( 6.361 -6.475 3.747) 9.820 12.920 ( 0.183 -2.972 6.764) 7.390 14.188 ( -0.856 1.454 2.891) 3.347 14.332 ( 2.036 -0.630 -2.024) 2.939 14.783 ( -6.434 0.752 -2.558) 6.964 15.062 ( -7.187 1.376 -1.538) 7.478 18.371 ( -1.340 0.298 -5.789) 5.950 19.139 ( 10.225 2.826 -1.529) 10.718 ======================= Grid point 155 (55/146) ======================= q-point: (-0.09 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -16.099 -7.266 10.133) 20.363 1.299 ( -20.629 -3.730 5.157) 21.588 2.227 ( -19.979 -2.873 2.379) 20.325 2.513 ( 3.962 -0.150 0.319) 3.978 2.798 ( -2.846 -0.262 -0.740) 2.953 3.163 ( 6.873 0.649 -1.984) 7.183 4.655 ( -2.232 10.090 -3.546) 10.925 5.216 ( -6.435 -1.048 -5.789) 8.719 6.259 ( 6.524 -10.546 6.343) 13.929 6.496 ( 6.586 -4.832 8.303) 11.648 6.916 ( 13.802 16.422 -2.498) 21.597 7.695 ( 7.854 1.248 -0.775) 7.990 8.112 ( 2.591 8.089 -1.243) 8.584 8.550 ( 8.314 2.419 -2.413) 8.989 8.773 ( -2.258 -3.092 -8.104) 8.963 8.984 ( -2.812 8.504 -10.611) 13.886 9.336 ( 1.161 -4.928 4.649) 6.873 9.453 ( 12.029 1.533 -11.693) 16.845 9.889 ( -0.323 -7.677 1.455) 7.820 10.265 ( -12.656 -2.964 0.319) 13.003 10.554 ( 3.972 -1.524 4.383) 6.108 10.701 ( -1.674 3.030 4.894) 5.995 12.809 ( 1.476 -6.091 12.779) 14.233 12.990 ( 7.414 1.727 4.300) 8.743 14.198 ( -0.023 -2.043 1.413) 2.484 14.330 ( -0.030 0.172 -1.563) 1.573 14.651 ( -9.798 0.208 -0.014) 9.800 14.937 ( -8.491 1.736 -2.597) 9.048 18.316 ( -1.889 1.016 -7.599) 7.896 19.286 ( 7.070 1.629 -2.212) 7.585 ======================= Grid point 159 (56/146) ======================= q-point: ( 0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 0.000 13.191 12.850) 18.415 1.498 ( 0.000 10.704 16.258) 19.465 2.196 ( 0.000 10.869 9.334) 14.327 2.574 ( 0.000 -4.597 -1.688) 4.898 2.661 ( -0.000 8.404 -1.715) 8.577 3.075 ( -0.000 -3.464 -7.093) 7.893 4.709 ( 0.000 -8.352 11.664) 14.345 5.198 ( 0.000 2.931 10.249) 10.660 6.454 ( 0.000 -11.602 -3.497) 12.117 6.866 ( 0.000 1.694 8.655) 8.819 7.013 ( 0.000 -22.233 0.903) 22.252 7.813 ( -0.000 -5.278 -14.089) 15.045 8.009 ( -0.000 -0.455 -6.388) 6.405 8.232 ( -0.000 -16.791 -17.563) 24.298 8.590 ( 0.000 2.198 8.262) 8.550 8.627 ( -0.000 3.951 -0.145) 3.954 9.308 ( -0.000 -12.799 -7.998) 15.093 9.423 ( -0.000 11.223 -4.267) 12.007 9.891 ( 0.000 -0.308 1.606) 1.635 10.168 ( 0.000 9.302 7.966) 12.247 10.663 ( 0.000 -0.801 -0.353) 0.875 10.932 ( 0.000 1.805 5.733) 6.010 13.238 ( 0.000 -13.698 5.518) 14.767 13.422 ( 0.000 -1.762 11.545) 11.679 14.186 ( -0.000 0.540 -5.158) 5.186 14.320 ( -0.000 1.550 0.229) 1.567 14.532 ( -0.000 9.115 1.322) 9.210 14.709 ( -0.000 13.203 2.191) 13.383 17.979 ( -0.000 3.464 -3.888) 5.207 19.212 ( -0.000 -5.779 -7.039) 9.107 ======================= Grid point 160 (57/146) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( -3.187 13.902 10.218) 17.545 1.672 ( 0.296 5.778 13.963) 15.114 2.309 ( 4.715 -1.934 -0.420) 5.114 2.492 ( -2.187 -4.618 -1.950) 5.469 2.798 ( 1.030 12.676 0.270) 12.721 2.978 ( -2.353 -2.726 -6.285) 7.243 4.741 ( 4.408 -7.745 10.890) 14.071 5.331 ( 5.832 0.613 12.050) 13.401 6.200 ( -0.547 -27.301 -1.155) 27.331 6.881 ( 6.284 -18.083 -3.935) 19.545 6.982 ( -8.198 13.426 12.317) 19.979 7.566 ( -7.364 -5.461 -12.861) 15.794 7.898 ( -0.616 -12.271 -16.461) 20.541 8.153 ( 12.709 -5.091 -8.640) 16.189 8.534 ( -6.681 3.570 0.617) 7.601 8.774 ( 8.731 -4.561 5.417) 11.242 9.137 ( -4.033 -4.846 -4.621) 7.816 9.519 ( -0.930 12.206 0.075) 12.242 9.779 ( -10.094 2.163 2.342) 10.586 10.377 ( 5.841 4.713 5.757) 9.459 10.661 ( -0.137 2.606 -1.679) 3.103 10.971 ( -1.501 3.010 4.661) 5.748 13.108 ( -7.176 -9.537 7.178) 13.927 13.424 ( -5.477 -1.647 6.679) 8.794 14.113 ( -3.314 -0.745 -4.553) 5.680 14.323 ( -0.866 1.171 -1.256) 1.923 14.691 ( 9.100 4.517 2.150) 10.384 14.897 ( 6.073 10.129 2.971) 12.178 18.002 ( 4.102 -0.192 -3.849) 5.628 19.089 ( -2.225 -6.573 -8.226) 10.762 ======================= Grid point 161 (58/146) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( -1.875 11.663 8.460) 14.530 1.807 ( 2.244 3.526 9.803) 10.657 2.341 ( 2.615 -3.449 0.321) 4.340 2.413 ( 0.790 -4.270 -2.980) 5.267 2.773 ( -6.417 -2.578 -3.768) 7.875 2.923 ( -6.289 5.880 -2.775) 9.046 4.863 ( 8.967 -0.870 7.097) 11.469 5.515 ( 7.714 -2.050 10.140) 12.904 6.039 ( 8.065 -23.505 8.537) 26.275 6.769 ( -2.259 -11.139 -3.554) 11.909 6.929 ( -6.251 0.412 -6.935) 9.346 7.378 ( -2.794 -3.412 -12.858) 13.593 7.758 ( 3.675 -6.884 -4.158) 8.842 8.223 ( 5.984 0.065 -8.236) 10.180 8.503 ( -2.971 4.905 -0.723) 5.780 8.836 ( 7.529 -8.726 -9.504) 14.938 9.100 ( 2.457 -0.338 9.796) 10.106 9.572 ( -8.921 14.479 1.850) 17.107 9.728 ( -2.916 2.054 8.441) 9.164 10.444 ( -2.867 0.063 3.001) 4.151 10.701 ( 2.342 3.407 -1.350) 4.349 11.004 ( -1.983 4.635 2.414) 5.590 12.942 ( -9.381 -7.268 7.585) 14.084 13.305 ( -9.117 -5.931 4.229) 11.669 14.045 ( -0.243 -1.277 -3.505) 3.739 14.297 ( -1.185 -0.379 -2.539) 2.827 14.894 ( 9.309 2.768 2.995) 10.163 15.078 ( 3.692 7.989 1.157) 8.876 18.068 ( 8.547 -1.514 -3.131) 9.228 18.922 ( -4.128 -6.197 -9.274) 11.893 ======================= Grid point 162 (59/146) ======================= q-point: ( 0.55 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( -1.878 6.565 5.653) 8.864 1.958 ( 4.021 6.031 8.475) 11.152 2.291 ( -1.095 -6.142 -0.869) 6.299 2.456 ( 4.588 -0.251 -0.083) 4.596 2.614 ( -5.061 -4.259 -1.282) 6.737 2.780 ( -12.176 2.331 -2.683) 12.684 5.060 ( 6.479 5.674 2.476) 8.962 5.665 ( 9.954 -3.643 5.418) 11.904 6.068 ( 2.648 -9.357 7.183) 12.090 6.580 ( -7.296 -6.881 2.766) 10.404 6.810 ( 5.331 -7.605 -15.394) 17.979 7.214 ( 0.823 -4.830 -17.106) 17.794 7.787 ( 5.250 -1.443 -2.735) 6.093 8.289 ( 5.541 -1.692 0.331) 5.803 8.446 ( -9.235 7.821 -4.693) 12.980 8.806 ( 7.401 -5.596 -10.910) 14.322 9.298 ( 11.040 1.690 10.070) 15.038 9.548 ( -8.669 4.641 7.240) 12.211 9.804 ( -1.771 9.166 11.699) 14.967 10.361 ( -8.851 -0.927 2.347) 9.204 10.750 ( 2.306 0.050 -1.332) 2.663 11.005 ( -4.129 4.535 -1.533) 6.321 12.791 ( -6.165 -7.766 6.960) 12.114 13.097 ( -9.468 -11.126 3.362) 14.991 14.046 ( 3.410 0.012 -2.257) 4.090 14.254 ( -1.068 -0.926 -2.655) 3.008 15.051 ( 3.517 4.505 1.349) 5.872 15.170 ( 0.607 4.452 0.502) 4.521 18.217 ( 13.374 -0.655 -1.693) 13.496 18.736 ( -5.068 -4.550 -9.557) 11.735 ======================= Grid point 163 (60/146) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( -0.949 3.024 2.899) 4.295 2.042 ( -7.195 0.970 5.003) 8.817 2.279 ( 3.376 1.225 -0.727) 3.664 2.384 ( -5.939 -2.364 -0.141) 6.394 2.587 ( -1.553 -0.145 0.024) 1.560 2.707 ( 6.082 0.440 3.577) 7.070 5.123 ( -7.495 9.454 -4.484) 12.871 5.845 ( 10.305 -6.783 2.678) 12.624 5.996 ( -5.798 4.824 3.535) 8.330 6.383 ( -10.963 -8.690 -4.854) 14.808 6.859 ( 16.024 1.250 -12.263) 20.216 7.155 ( 9.469 -9.369 -6.120) 14.659 7.822 ( 1.638 3.303 -8.707) 9.455 8.227 ( -11.217 7.763 -7.657) 15.643 8.462 ( 11.743 -7.877 2.565) 14.371 8.840 ( 5.844 -1.043 -3.005) 6.654 9.404 ( -8.971 0.242 7.749) 11.857 9.638 ( 11.685 1.692 10.425) 15.751 9.950 ( -4.071 12.563 5.132) 14.168 10.193 ( -9.190 -3.913 6.379) 11.851 10.753 ( -0.337 -1.299 -0.662) 1.497 10.934 ( -5.859 2.244 -4.673) 7.823 12.703 ( -0.552 -9.268 5.703) 10.896 12.879 ( -5.337 -12.714 3.624) 14.257 14.112 ( 4.810 1.317 -1.014) 5.089 14.223 ( -0.036 -0.274 -1.943) 1.962 15.079 ( -5.480 6.519 -2.379) 8.842 15.218 ( 1.138 1.118 1.934) 2.507 18.449 ( 15.842 0.799 -0.722) 15.879 18.569 ( -4.427 -1.979 -8.592) 9.866 ======================= Grid point 164 (61/146) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( -9.987 -2.337 1.012) 10.306 1.981 ( 0.431 0.530 2.828) 2.909 2.143 ( -10.754 -2.424 0.212) 11.026 2.449 ( 2.533 6.550 -1.962) 7.291 2.655 ( 9.454 0.497 1.489) 9.584 2.868 ( 8.440 -1.578 5.553) 10.226 4.987 ( -15.489 13.606 -6.770) 21.700 5.770 ( -5.323 -7.147 0.317) 8.917 6.025 ( -14.375 -2.151 -9.322) 17.267 6.200 ( 11.219 1.872 3.534) 11.910 7.034 ( 6.042 1.433 -6.343) 8.877 7.291 ( 18.866 -4.029 0.957) 19.315 7.765 ( -5.602 10.444 -15.365) 19.404 8.136 ( -2.218 5.446 -3.421) 6.804 8.626 ( 16.207 -6.069 -2.756) 17.524 8.923 ( 5.055 0.236 2.733) 5.752 9.291 ( -7.642 -6.516 9.883) 14.090 9.772 ( -19.483 2.375 -4.770) 20.198 9.869 ( 6.286 1.542 4.728) 8.015 10.266 ( 6.674 0.578 11.133) 12.993 10.710 ( -4.402 -0.005 0.767) 4.468 10.823 ( -5.433 0.355 -2.852) 6.146 12.634 ( -0.167 -9.919 3.239) 10.436 12.801 ( 4.554 -9.366 5.560) 11.806 14.185 ( 2.246 1.491 -0.140) 2.700 14.232 ( 2.810 0.359 -1.494) 3.203 15.004 ( -7.780 4.868 -2.427) 9.493 15.230 ( -2.301 1.327 0.713) 2.750 18.444 ( -3.413 0.684 -7.181) 7.980 18.719 ( 15.750 1.695 -0.503) 15.849 ======================= Grid point 165 (62/146) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -13.566 -3.387 3.186) 14.340 1.874 ( -14.603 -1.964 0.737) 14.753 2.132 ( 8.473 0.045 1.436) 8.594 2.516 ( 1.409 4.631 -2.777) 5.580 2.831 ( 10.002 -0.661 -0.360) 10.030 2.968 ( 3.296 -3.894 3.120) 5.980 4.865 ( -12.186 16.030 -2.907) 20.345 5.566 ( -13.440 -2.695 -4.938) 14.569 5.802 ( 0.772 -3.596 -4.564) 5.861 6.451 ( 13.096 2.335 2.685) 13.571 6.977 ( -9.843 -4.460 6.572) 12.648 7.534 ( 5.586 3.564 -0.695) 6.663 7.811 ( 13.711 15.568 -15.706) 26.020 8.195 ( 3.753 6.481 0.038) 7.490 8.796 ( 11.772 1.652 -11.697) 16.677 9.021 ( 3.526 -4.163 5.579) 7.803 9.178 ( -2.484 -6.920 4.728) 8.742 9.467 ( -13.825 -1.204 -2.803) 14.158 9.914 ( 0.284 -4.346 -1.526) 4.615 10.412 ( 5.394 -5.558 4.700) 9.059 10.620 ( -8.288 2.495 3.135) 9.205 10.768 ( -2.945 1.842 3.642) 5.033 12.612 ( 4.581 -6.002 3.547) 8.342 12.863 ( 6.328 -6.307 6.568) 11.089 14.208 ( 0.311 -0.090 -0.968) 1.021 14.280 ( 2.843 0.733 -0.774) 3.036 14.907 ( -7.665 3.427 -0.802) 8.434 15.179 ( -5.694 1.377 -0.353) 5.869 18.373 ( -2.390 2.710 -6.078) 7.071 18.962 ( 13.251 1.606 -1.334) 13.415 ======================= Grid point 166 (63/146) ======================= q-point: (-0.09 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( -14.965 -3.221 6.845) 16.768 1.597 ( -17.686 -2.905 1.844) 18.018 2.288 ( 7.903 0.984 0.854) 8.010 2.529 ( -2.130 1.533 -1.570) 3.058 2.860 ( -3.920 -3.574 0.398) 5.320 3.016 ( 7.989 -2.939 -2.717) 8.935 4.839 ( -8.063 13.475 0.627) 15.716 5.315 ( -11.266 -0.431 -4.413) 12.107 5.931 ( 17.458 1.805 -0.092) 17.551 6.606 ( -1.983 -5.979 7.134) 9.517 6.850 ( -0.105 0.310 5.124) 5.134 7.632 ( 3.821 8.791 -2.131) 9.820 8.109 ( 10.498 9.399 -0.770) 14.112 8.383 ( 11.135 10.072 -3.021) 15.316 8.785 ( -5.318 -5.309 -7.470) 10.596 8.973 ( 1.505 -1.136 -12.972) 13.108 9.232 ( 6.322 1.538 0.556) 6.530 9.322 ( -1.071 -3.821 1.581) 4.272 9.817 ( -1.319 -7.015 -7.013) 10.007 10.345 ( -3.503 -11.659 1.461) 12.262 10.593 ( -3.803 3.998 6.489) 8.518 10.785 ( -1.857 1.875 5.504) 6.104 12.715 ( 9.095 -1.912 5.319) 10.709 12.956 ( 4.576 -3.342 9.107) 10.727 14.173 ( -1.039 -3.549 -2.513) 4.471 14.324 ( 1.463 1.659 -0.240) 2.225 14.815 ( -7.932 3.141 1.437) 8.651 15.078 ( -7.824 1.239 -0.730) 7.955 18.327 ( -2.679 3.664 -6.467) 7.901 19.145 ( 9.888 0.695 -2.667) 10.265 ======================= Grid point 171 (64/146) ======================= q-point: ( 0.36 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 0.000 6.789 8.894) 11.189 1.824 ( 0.000 5.567 10.628) 11.998 2.227 ( -0.000 -3.338 -2.803) 4.358 2.446 ( 0.000 -5.944 -1.798) 6.210 2.917 ( -0.000 -4.169 -6.314) 7.566 2.951 ( -0.000 17.872 -0.166) 17.873 4.701 ( 0.000 -11.679 16.603) 20.300 5.344 ( 0.000 -2.064 10.905) 11.098 5.929 ( 0.000 -26.592 -3.771) 26.858 6.637 ( 0.000 -16.203 -4.171) 16.732 7.301 ( 0.000 15.686 13.798) 20.891 7.358 ( -0.000 -17.077 -24.753) 30.072 7.793 ( 0.000 -12.849 -0.057) 12.850 7.951 ( -0.000 5.461 -9.082) 10.597 8.510 ( -0.000 -13.996 -9.369) 16.842 8.697 ( 0.000 -6.940 14.890) 16.428 9.190 ( -0.000 7.716 -0.341) 7.723 9.593 ( -0.000 7.914 1.017) 7.979 9.916 ( -0.000 6.058 -4.390) 7.481 10.403 ( 0.000 3.794 6.590) 7.605 10.703 ( -0.000 8.402 -2.588) 8.791 11.032 ( 0.000 2.497 3.409) 4.226 13.149 ( 0.000 -6.094 8.949) 10.827 13.506 ( 0.000 1.282 2.220) 2.563 14.089 ( -0.000 -2.550 -6.997) 7.447 14.343 ( -0.000 1.202 -0.813) 1.452 14.640 ( -0.000 1.856 -0.066) 1.858 14.959 ( 0.000 6.968 7.329) 10.113 17.933 ( -0.000 -2.911 -3.014) 4.191 18.991 ( -0.000 -6.838 -8.379) 10.815 ======================= Grid point 172 (65/146) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 1.089 2.151 5.976) 6.444 1.901 ( -1.704 3.923 7.723) 8.829 2.234 ( 4.902 -1.322 -1.562) 5.312 2.372 ( -1.498 -5.059 -0.907) 5.354 2.806 ( -4.360 -3.754 -4.516) 7.314 3.073 ( -3.825 12.807 -2.656) 13.627 4.768 ( 7.656 -7.053 15.130) 18.365 5.416 ( 4.904 -6.337 7.395) 10.903 5.746 ( 6.839 -22.175 6.206) 24.021 6.515 ( 5.779 -12.412 -9.195) 16.493 6.983 ( -7.787 -13.474 -17.653) 23.534 7.425 ( -7.378 6.654 2.393) 10.220 7.710 ( 0.161 -3.834 3.521) 5.208 8.060 ( 9.668 4.467 -5.782) 12.119 8.344 ( 6.411 -14.531 -10.130) 18.838 8.741 ( 1.475 -6.113 12.452) 13.950 9.206 ( -6.788 7.338 2.422) 10.285 9.713 ( 4.411 5.822 0.939) 7.364 9.889 ( -7.054 8.585 0.002) 11.111 10.465 ( 0.866 -0.086 1.959) 2.144 10.758 ( -2.579 9.248 -1.700) 9.751 11.076 ( -0.050 3.991 1.633) 4.312 13.096 ( -8.522 -3.937 9.231) 13.166 13.445 ( -9.223 -0.440 0.122) 9.234 14.007 ( -0.672 -3.212 -5.690) 6.569 14.304 ( -2.955 0.115 -3.051) 4.249 14.754 ( 11.130 0.003 1.513) 11.232 15.097 ( 3.986 5.332 5.443) 8.599 17.919 ( 4.672 -4.059 -1.772) 6.438 18.861 ( -2.242 -5.733 -8.379) 10.397 ======================= Grid point 173 (66/146) ======================= q-point: ( 0.55 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( 0.080 0.773 6.506) 6.553 1.965 ( 4.603 3.163 4.337) 7.071 2.258 ( -1.442 -3.086 -2.610) 4.291 2.360 ( 5.890 -0.946 2.586) 6.502 2.659 ( -6.559 -3.833 -2.659) 8.049 3.003 ( -12.756 6.173 -3.693) 14.644 5.004 ( 12.182 4.017 9.725) 16.097 5.473 ( 8.903 -9.037 3.383) 13.129 5.819 ( 14.690 -16.881 11.192) 25.020 6.464 ( 9.589 -11.967 -9.725) 18.159 6.675 ( -7.699 -5.232 -11.530) 14.819 7.287 ( -14.022 6.557 -6.357) 16.734 7.740 ( 2.157 0.006 4.117) 4.648 8.141 ( 5.188 -8.170 -0.583) 9.696 8.390 ( 15.585 -2.748 -11.438) 19.526 8.757 ( -5.724 5.899 0.568) 8.239 9.217 ( 2.826 -2.069 10.238) 10.821 9.763 ( -5.773 5.115 0.931) 7.769 9.923 ( 0.526 4.667 7.265) 8.651 10.454 ( -2.691 0.069 -0.520) 2.742 10.764 ( -2.847 4.881 -1.296) 5.797 11.105 ( -2.824 5.299 -1.172) 6.118 12.928 ( -12.636 -5.629 6.970) 15.490 13.222 ( -14.488 -5.232 -0.076) 15.404 13.973 ( 3.053 -1.432 -2.591) 4.252 14.245 ( -1.475 -0.131 -3.659) 3.948 14.957 ( 11.461 0.014 2.496) 11.729 15.215 ( 1.431 4.812 1.457) 5.227 18.000 ( 10.518 -3.118 0.224) 10.973 18.716 ( -3.964 -3.236 -7.988) 9.486 ======================= Grid point 174 (67/146) ======================= q-point: ( 0.64 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( -2.140 0.974 3.129) 3.913 2.156 ( 1.575 -4.604 -1.613) 5.127 2.167 ( 4.102 3.842 5.736) 8.031 2.459 ( -1.991 0.327 0.021) 2.018 2.538 ( 3.537 -4.607 1.482) 5.994 2.789 ( -14.008 2.947 -3.565) 14.752 5.259 ( 2.680 9.685 5.154) 11.294 5.611 ( 13.418 -5.577 4.066) 15.089 5.957 ( 12.152 -9.200 0.094) 15.242 6.402 ( -1.817 -5.046 -17.765) 18.557 6.591 ( 8.628 -5.470 10.639) 14.750 7.085 ( -10.833 7.492 -9.627) 16.315 7.807 ( 1.149 3.711 1.212) 4.069 8.155 ( 9.859 -11.789 -0.314) 15.372 8.474 ( -2.147 4.912 -8.094) 9.708 8.726 ( -0.038 6.658 -4.722) 8.163 9.402 ( 13.087 -3.131 8.979) 16.177 9.677 ( -8.735 -1.605 8.301) 12.157 10.034 ( 4.195 1.263 5.175) 6.780 10.356 ( -9.853 0.859 -2.494) 10.200 10.767 ( -0.577 2.401 0.926) 2.637 11.048 ( -7.538 3.919 -4.016) 9.398 12.726 ( -8.181 -7.889 5.181) 12.491 12.930 ( -12.938 -8.227 -0.193) 15.334 14.036 ( 5.507 0.664 -0.030) 5.547 14.210 ( -0.520 0.653 -2.896) 3.014 15.123 ( 6.630 0.569 1.969) 6.939 15.242 ( -2.682 3.687 -1.005) 4.668 18.196 ( 15.347 -1.103 1.764) 15.487 18.583 ( -4.692 0.134 -6.959) 8.394 ======================= Grid point 175 (68/146) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( -3.609 0.859 1.208) 3.902 2.025 ( -5.755 -3.460 0.357) 6.725 2.306 ( -8.676 0.137 -0.168) 8.679 2.392 ( 7.755 -0.586 1.767) 7.975 2.602 ( -1.814 2.549 -1.207) 3.353 2.705 ( 8.915 -3.717 1.095) 9.721 5.311 ( -10.026 11.937 2.785) 15.835 5.763 ( 4.193 -6.975 6.152) 10.202 6.046 ( 7.854 -1.682 -1.749) 8.221 6.167 ( -10.474 2.461 -16.599) 19.781 6.877 ( 19.531 2.712 5.295) 20.417 7.010 ( 2.718 0.820 -3.603) 4.587 7.854 ( -1.839 8.015 -2.361) 8.555 8.238 ( 8.877 -6.193 0.351) 10.830 8.375 ( -6.021 6.288 -3.694) 9.457 8.807 ( 7.540 0.492 -3.959) 8.530 9.446 ( -9.151 -4.851 7.312) 12.678 9.745 ( 10.817 -2.266 4.921) 12.098 10.086 ( -13.782 2.804 -3.634) 14.526 10.161 ( 2.779 -6.301 2.025) 7.178 10.793 ( -1.082 1.290 4.229) 4.552 10.917 ( -7.891 2.418 -3.475) 8.955 12.610 ( -2.723 -6.448 3.737) 7.934 12.709 ( -3.344 -7.964 0.772) 8.672 14.136 ( 5.078 1.166 0.799) 5.271 14.202 ( 0.426 1.162 -2.223) 2.545 15.153 ( -5.954 3.137 -0.417) 6.743 15.241 ( 1.679 -0.106 0.037) 1.683 18.463 ( 13.159 1.106 0.657) 13.222 18.491 ( -0.831 2.807 -4.442) 5.320 ======================= Grid point 176 (69/146) ======================= q-point: (-0.18 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( -11.180 -0.417 1.261) 11.258 1.981 ( -0.327 -3.015 0.198) 3.039 2.133 ( -8.750 0.258 1.687) 8.915 2.496 ( 3.948 1.413 -2.009) 4.650 2.651 ( 7.889 -1.183 -1.846) 8.188 2.824 ( 8.907 -6.532 0.125) 11.046 5.242 ( -15.500 12.343 5.603) 20.591 5.683 ( -6.615 -2.906 1.004) 7.294 5.900 ( -13.838 5.305 -11.266) 18.616 6.224 ( 14.891 -3.890 0.736) 15.409 7.040 ( 1.032 2.715 0.874) 3.033 7.332 ( 24.394 5.621 2.994) 25.212 7.843 ( -7.260 15.507 -9.595) 19.627 8.275 ( -2.112 4.253 9.425) 10.553 8.482 ( 16.240 -2.168 -6.745) 17.718 8.889 ( 7.030 -3.902 -5.152) 9.549 9.283 ( -9.960 -6.653 10.541) 15.955 9.723 ( -17.689 1.063 -7.704) 19.323 9.840 ( -1.036 -3.839 -4.520) 6.020 10.244 ( 8.835 -10.476 2.670) 13.962 10.780 ( -5.154 1.653 4.693) 7.164 10.852 ( -2.656 2.138 2.316) 4.121 12.551 ( -0.063 -2.036 1.923) 2.802 12.719 ( 8.030 -5.150 3.725) 10.241 14.188 ( 0.273 0.331 -1.916) 1.964 14.236 ( 3.669 0.828 0.053) 3.762 15.061 ( -7.819 2.509 0.425) 8.222 15.240 ( -1.549 -1.004 -0.241) 1.862 18.430 ( -4.127 5.923 -4.449) 8.480 18.739 ( 15.249 0.673 0.177) 15.265 ======================= Grid point 177 (70/146) ======================= q-point: (-0.09 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( -12.746 -0.584 3.939) 13.353 1.817 ( -12.311 -3.220 -1.034) 12.767 2.177 ( 6.730 1.755 3.681) 7.869 2.530 ( 0.883 0.346 -1.954) 2.172 2.757 ( 9.331 -3.888 -3.858) 10.820 2.853 ( 4.851 -7.891 -2.238) 9.529 5.132 ( -12.730 7.240 5.347) 15.591 5.508 ( -14.832 1.416 -3.661) 15.343 5.833 ( 3.752 10.872 0.516) 11.513 6.419 ( 14.455 -7.658 1.617) 16.438 7.019 ( -9.420 1.085 6.781) 11.658 7.691 ( 4.548 12.071 1.018) 12.940 7.943 ( 13.936 15.822 -10.339) 23.482 8.390 ( 1.807 5.462 9.087) 10.755 8.642 ( 9.959 -2.478 -11.387) 15.329 8.842 ( 1.277 -7.483 -7.515) 10.681 9.212 ( -1.057 -4.757 11.698) 12.672 9.431 ( -13.174 2.525 -5.140) 14.365 9.713 ( -1.908 -7.658 -11.700) 14.113 10.233 ( 3.237 -14.710 3.104) 15.378 10.750 ( -5.537 3.416 4.664) 8.005 10.863 ( -1.574 1.500 4.598) 5.086 12.615 ( 5.813 1.692 2.809) 6.674 12.865 ( 9.587 -2.034 6.288) 11.645 14.154 ( -1.900 -1.379 -2.618) 3.517 14.296 ( 3.040 0.410 -0.454) 3.101 14.973 ( -6.921 2.454 2.366) 7.715 15.174 ( -4.572 -1.720 -0.515) 4.912 18.395 ( -4.454 6.799 -4.475) 9.279 18.955 ( 12.133 -0.203 -2.241) 12.340 ======================= Grid point 183 (71/146) ======================= q-point: ( 0.45 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 0.000 -2.368 1.550) 2.830 1.960 ( 0.000 -1.449 5.219) 5.416 2.201 ( 0.000 2.370 1.395) 2.750 2.339 ( 0.000 -3.656 -0.618) 3.708 2.784 ( -0.000 -2.829 -3.485) 4.489 3.215 ( -0.000 13.356 -3.901) 13.914 4.706 ( 0.000 -11.898 17.049) 20.790 5.347 ( 0.000 -9.554 3.080) 10.038 5.558 ( 0.000 -15.058 10.634) 18.434 6.305 ( -0.000 -9.945 -9.726) 13.911 6.802 ( -0.000 -11.897 -13.548) 18.030 7.603 ( -0.000 5.962 -0.392) 5.974 7.640 ( 0.000 -7.390 0.515) 7.408 8.005 ( -0.000 8.970 -3.271) 9.548 8.114 ( 0.000 -13.696 -3.956) 14.256 8.742 ( 0.000 -10.495 18.168) 20.981 9.383 ( -0.000 10.318 -0.358) 10.324 9.692 ( -0.000 2.561 0.082) 2.563 10.008 ( -0.000 8.186 -3.468) 8.890 10.464 ( -0.000 0.413 -0.511) 0.657 10.880 ( -0.000 10.682 -1.067) 10.735 11.105 ( -0.000 2.790 0.061) 2.791 13.212 ( 0.000 -1.664 9.628) 9.770 13.536 ( -0.000 2.991 -3.292) 4.447 13.932 ( -0.000 -4.319 -5.985) 7.380 14.339 ( -0.000 0.362 -1.885) 1.919 14.625 ( 0.000 -1.879 -0.726) 2.015 15.135 ( 0.000 1.761 7.162) 7.376 17.834 ( 0.000 -4.642 0.260) 4.649 18.784 ( -0.000 -3.975 -7.076) 8.116 ======================= Grid point 184 (72/146) ======================= q-point: ( 0.55 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 5.220 -1.883 1.752) 5.819 1.967 ( 0.358 -3.028 3.465) 4.615 2.248 ( 0.775 1.233 0.334) 1.494 2.309 ( 0.903 -1.900 1.127) 2.387 2.710 ( -4.515 -1.578 -2.180) 5.256 3.224 ( -8.746 8.552 -4.685) 13.099 4.828 ( 15.787 -6.902 10.801) 20.335 5.304 ( 4.360 -8.716 3.786) 10.455 5.569 ( 6.109 -14.143 13.055) 20.194 6.205 ( 3.769 -5.536 -9.153) 11.342 6.654 ( -1.645 -3.013 -5.329) 6.338 7.507 ( -8.357 3.787 -5.558) 10.727 7.668 ( 6.663 -3.045 -4.772) 8.743 8.011 ( -0.195 -8.096 3.344) 8.761 8.135 ( 8.392 4.411 -2.771) 9.877 8.798 ( 4.202 -8.239 15.530) 18.076 9.352 ( -10.011 5.711 0.583) 11.540 9.778 ( 5.166 2.213 -1.434) 5.800 10.027 ( -3.398 5.070 0.599) 6.133 10.461 ( 0.263 0.482 -2.378) 2.440 10.891 ( -6.404 6.355 -1.805) 9.200 11.149 ( 1.506 3.684 -2.213) 4.554 13.138 ( -12.333 -3.698 5.152) 13.868 13.427 ( -12.988 0.874 -3.291) 13.427 13.895 ( 2.720 -1.939 -1.505) 3.664 14.268 ( -4.115 0.720 -3.138) 5.225 14.750 ( 13.786 -1.367 0.702) 13.871 15.215 ( 3.489 0.549 3.913) 5.271 17.849 ( 5.489 -3.322 3.059) 7.108 18.702 ( -2.190 -0.966 -5.620) 6.108 ======================= Grid point 185 (73/146) ======================= q-point: ( 0.64 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 2.574 -3.630 -0.255) 4.458 2.014 ( 7.076 -0.419 4.348) 8.316 2.221 ( -2.457 -0.343 -0.272) 2.496 2.373 ( 6.422 -2.179 2.042) 7.083 2.591 ( -7.620 0.116 -1.278) 7.727 3.050 ( -15.741 4.346 -4.108) 16.838 5.183 ( 23.263 2.237 2.722) 23.529 5.394 ( 9.740 -4.465 6.700) 12.637 5.621 ( 10.219 -16.137 7.481) 20.513 6.211 ( 4.905 0.022 -3.634) 6.104 6.617 ( -1.979 3.870 -0.562) 4.383 7.340 ( -13.464 6.716 -5.588) 16.050 7.737 ( 9.795 -4.443 -7.228) 12.958 8.001 ( -0.143 -1.524 8.604) 8.739 8.305 ( 12.684 2.862 -6.616) 14.589 8.879 ( -1.663 1.751 5.893) 6.368 9.281 ( 0.121 -3.622 7.658) 8.472 9.801 ( -2.674 -1.566 -0.207) 3.105 10.013 ( -1.802 -0.350 1.431) 2.328 10.443 ( -2.125 0.930 -2.722) 3.576 10.828 ( -4.164 3.051 -1.508) 5.378 11.147 ( -3.316 2.630 -4.678) 6.308 12.875 ( -14.987 -6.054 1.281) 16.214 13.135 ( -18.656 -1.915 -2.831) 18.967 13.960 ( 5.030 0.783 2.252) 5.567 14.220 ( -1.460 1.856 -2.556) 3.480 14.965 ( 12.839 -1.261 1.094) 12.947 15.278 ( 1.467 0.655 0.159) 1.614 17.990 ( 11.279 -1.223 5.268) 12.509 18.631 ( -3.866 2.767 -4.054) 6.248 ======================= Grid point 186 (74/146) ======================= q-point: (-0.27 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( 1.076 -3.446 0.509) 3.646 2.071 ( -2.252 -0.533 -2.780) 3.617 2.236 ( 6.129 -3.673 3.381) 7.905 2.447 ( -2.591 -2.347 -0.724) 3.570 2.508 ( 3.375 1.649 1.790) 4.161 2.805 ( -14.852 3.223 -2.717) 15.439 5.497 ( 3.698 0.994 8.798) 9.596 5.568 ( 14.772 -4.346 3.853) 15.872 5.779 ( 19.925 -4.003 -4.093) 20.731 6.222 ( -5.815 5.299 -8.367) 11.485 6.690 ( 7.342 2.993 8.190) 11.399 7.169 ( -12.426 9.872 -3.559) 16.264 7.832 ( 12.745 -4.462 -1.271) 13.563 8.061 ( 0.238 3.937 4.179) 5.746 8.478 ( 7.647 3.275 -3.929) 9.200 8.806 ( -10.788 7.133 -4.265) 13.618 9.426 ( 12.795 -7.373 10.488) 18.113 9.693 ( -6.247 -5.857 4.772) 9.803 9.981 ( 2.849 -6.758 -2.895) 7.884 10.338 ( -10.869 1.620 -4.230) 11.775 10.814 ( 0.427 -0.224 1.382) 1.464 11.043 ( -7.076 1.874 -5.377) 9.083 12.639 ( -7.399 -5.244 1.043) 9.129 12.822 ( -15.147 -0.826 -3.058) 15.475 14.072 ( 5.226 1.086 2.875) 6.062 14.210 ( -0.820 2.291 -1.720) 2.980 15.126 ( 8.110 -1.913 0.638) 8.357 15.268 ( -2.765 0.541 -1.159) 3.046 18.234 ( 14.896 0.245 5.269) 15.802 18.582 ( -4.856 6.325 -2.583) 8.382 ======================= Grid point 187 (75/146) ======================= q-point: (-0.18 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( -0.385 -4.202 1.546) 4.494 1.966 ( -6.063 -1.347 -2.327) 6.632 2.313 ( -5.212 0.223 1.071) 5.325 2.340 ( 4.290 -3.151 -1.476) 5.524 2.617 ( 3.613 -1.823 1.501) 4.316 2.657 ( -1.923 1.198 -2.313) 3.237 5.545 ( -2.555 -3.550 12.682) 13.414 5.730 ( -1.037 0.818 -1.481) 1.984 5.948 ( 11.345 -4.926 -2.422) 12.603 6.072 ( -8.127 8.183 -11.799) 16.500 7.022 ( 19.588 6.284 8.767) 22.362 7.133 ( -2.551 14.392 -1.994) 14.751 8.040 ( 5.040 7.749 4.356) 10.219 8.131 ( 8.557 0.751 -3.134) 9.144 8.500 ( -7.430 1.869 7.377) 10.636 8.722 ( 2.267 1.080 -12.121) 12.378 9.456 ( -8.821 -5.821 10.581) 14.955 9.650 ( 4.671 -7.367 -6.087) 10.636 9.979 ( 8.817 -12.994 1.708) 15.796 10.075 ( -17.796 0.874 -5.629) 18.685 10.841 ( 1.302 -1.460 5.098) 5.460 10.934 ( -4.827 2.796 -3.886) 6.799 12.578 ( 1.589 -1.403 2.538) 3.307 12.638 ( -5.365 2.543 -3.178) 6.734 14.168 ( 3.830 0.136 2.082) 4.362 14.207 ( -0.725 1.926 -1.720) 2.682 15.180 ( -2.270 -1.193 1.343) 2.894 15.210 ( -0.115 -1.797 -1.636) 2.433 18.507 ( 14.906 0.404 3.000) 15.211 18.557 ( -5.320 8.714 -1.723) 10.354 ======================= Grid point 188 (76/146) ======================= q-point: (-0.09 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( -9.364 -1.942 0.680) 9.588 1.887 ( -2.285 -6.103 -0.053) 6.517 2.221 ( -5.502 5.521 3.736) 8.643 2.441 ( 9.889 -4.675 -2.563) 11.235 2.601 ( -0.098 -0.613 -0.054) 0.623 2.688 ( 4.929 -4.928 -3.281) 7.703 5.427 ( -15.973 -0.090 5.381) 16.855 5.640 ( -1.116 -7.469 -1.407) 7.681 5.950 ( -7.270 11.220 -6.068) 14.682 6.148 ( 13.665 -3.921 4.971) 15.060 7.226 ( -4.387 17.309 1.557) 17.924 7.513 ( 24.666 9.584 -0.428) 26.466 8.058 ( -9.839 15.382 -3.478) 18.588 8.357 ( 15.346 -3.228 -4.357) 16.276 8.505 ( -2.491 3.096 12.061) 12.699 8.674 ( 4.642 -5.123 -9.859) 12.041 9.332 ( -8.380 -5.989 14.749) 17.990 9.507 ( -2.865 -9.640 -15.603) 18.563 9.746 ( -17.093 0.956 -4.152) 17.616 10.019 ( 8.130 -16.466 3.676) 18.728 10.869 ( -2.996 2.643 1.468) 4.257 10.905 ( 0.663 0.500 2.218) 2.368 12.613 ( 0.281 6.654 0.211) 6.663 12.720 ( 10.465 0.659 2.799) 10.853 14.178 ( -2.669 1.112 -1.195) 3.129 14.236 ( 3.553 -0.941 -0.115) 3.677 15.103 ( -5.840 0.109 2.330) 6.288 15.180 ( -0.512 -4.208 -1.455) 4.482 18.538 ( -6.384 9.493 -1.788) 11.579 18.738 ( 12.865 -0.775 -0.703) 12.907 ======================= Grid point 195 (77/146) ======================= q-point: ( 0.55 0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 0.000 -0.634 1.957) 2.057 1.945 ( 0.000 -4.088 2.450) 4.766 2.255 ( 0.000 -0.153 1.017) 1.028 2.288 ( -0.000 -1.227 -0.931) 1.540 2.731 ( -0.000 0.539 -1.452) 1.549 3.340 ( -0.000 7.055 -6.037) 9.285 4.628 ( 0.000 -13.780 5.722) 14.920 5.229 ( 0.000 -5.117 5.761) 7.705 5.513 ( 0.000 -10.641 13.536) 17.217 6.130 ( -0.000 3.702 -2.648) 4.552 6.633 ( 0.000 0.408 0.802) 0.900 7.473 ( -0.000 -3.507 -7.484) 8.265 7.583 ( -0.000 2.879 -11.617) 11.969 8.031 ( 0.000 -2.246 11.983) 12.191 8.110 ( -0.000 3.342 -1.495) 3.661 8.758 ( 0.000 -12.525 16.999) 21.114 9.507 ( -0.000 4.217 -1.894) 4.623 9.721 ( -0.000 1.653 -1.358) 2.139 10.101 ( -0.000 4.240 0.382) 4.257 10.439 ( -0.000 0.830 -5.067) 5.135 11.001 ( -0.000 4.476 -3.060) 5.422 11.118 ( -0.000 1.063 -4.353) 4.481 13.230 ( 0.000 -5.851 0.707) 5.893 13.533 ( -0.000 3.306 -6.573) 7.358 13.869 ( 0.000 1.507 3.474) 3.787 14.316 ( -0.000 0.431 -2.647) 2.682 14.594 ( 0.000 -0.525 0.466) 0.702 15.192 ( 0.000 -3.132 3.610) 4.780 17.812 ( 0.000 -1.649 6.320) 6.532 18.697 ( -0.000 2.085 -3.185) 3.807 ======================= Grid point 196 (78/146) ======================= q-point: (-0.36 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( 2.127 -1.616 0.866) 2.808 1.956 ( 4.022 -1.810 3.326) 5.524 2.235 ( -0.978 -1.006 -2.037) 2.474 2.293 ( 2.389 -1.839 0.485) 3.054 2.703 ( -4.626 2.935 -0.309) 5.487 3.267 ( -9.729 3.310 -5.553) 11.681 4.709 ( 22.474 -10.950 -2.190) 25.095 5.298 ( 5.724 -0.693 9.009) 10.696 5.500 ( 0.902 -10.267 11.922) 15.759 6.228 ( 1.870 11.673 4.282) 12.573 6.675 ( 0.167 4.975 2.054) 5.385 7.462 ( 2.152 0.377 -4.305) 4.828 7.517 ( 0.491 1.777 -11.616) 11.761 8.094 ( 0.340 1.185 8.246) 8.337 8.153 ( 4.004 2.463 -0.492) 4.727 8.818 ( 8.024 -10.777 16.351) 21.163 9.412 ( -10.201 0.058 -0.360) 10.208 9.758 ( 2.546 -0.383 -4.317) 5.026 10.100 ( -5.019 1.213 2.309) 5.656 10.424 ( 1.548 0.661 -4.977) 5.254 10.921 ( -6.615 0.807 -4.066) 7.806 11.129 ( 2.216 -0.126 -6.631) 6.992 13.048 ( -12.301 -6.427 -3.207) 14.245 13.387 ( -14.702 1.274 -6.454) 16.107 13.947 ( 1.758 3.549 6.285) 7.429 14.259 ( -3.032 2.005 -2.351) 4.329 14.741 ( 13.562 -0.461 0.917) 13.601 15.213 ( 4.394 -3.717 0.982) 5.839 17.897 ( 5.321 0.234 8.770) 10.260 18.701 ( -2.128 5.469 -1.074) 5.966 ======================= Grid point 197 (79/146) ======================= q-point: (-0.27 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 2.334 -4.526 -1.962) 5.457 2.027 ( 3.336 -4.284 1.652) 5.676 2.196 ( -0.907 -0.584 -2.472) 2.697 2.350 ( 5.516 -0.220 2.032) 5.882 2.646 ( -7.218 5.287 1.394) 9.055 3.059 ( -14.537 1.741 -3.258) 14.999 5.037 ( 30.517 -9.519 -6.407) 32.603 5.476 ( 9.597 -2.526 9.761) 13.920 5.552 ( 6.207 -2.790 9.085) 11.351 6.379 ( -4.039 13.054 0.837) 13.690 6.755 ( 0.020 11.772 4.928) 12.762 7.409 ( -8.285 5.589 -0.897) 10.034 7.543 ( 10.763 -4.976 -5.083) 12.901 8.178 ( 1.574 4.727 4.551) 6.747 8.301 ( 9.791 5.898 -2.055) 11.613 8.982 ( 2.949 0.146 8.511) 9.009 9.257 ( -1.084 -9.608 7.015) 11.946 9.708 ( -1.736 -4.124 -5.749) 7.285 9.975 ( -9.249 -4.712 0.236) 10.383 10.421 ( -1.210 0.908 -2.768) 3.155 10.819 ( -2.588 -0.886 -2.518) 3.718 11.073 ( -1.831 -1.600 -8.283) 8.633 12.763 ( -12.845 -3.501 -3.459) 13.755 13.078 ( -18.397 1.618 -6.078) 19.442 14.048 ( 2.456 2.482 5.470) 6.489 14.241 ( -1.141 2.773 -1.222) 3.238 14.945 ( 11.892 -1.907 0.357) 12.049 15.250 ( 3.127 -2.783 -0.725) 4.248 18.085 ( 9.881 1.084 8.897) 13.340 18.715 ( -3.931 8.474 0.447) 9.352 ======================= Grid point 198 (80/146) ======================= q-point: (-0.18 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 3.276 -7.117 -2.372) 8.186 1.991 ( -0.961 -6.435 -1.183) 6.613 2.177 ( 2.334 -1.630 -2.449) 3.755 2.452 ( 1.719 2.682 2.146) 3.841 2.604 ( -5.185 4.994 2.872) 7.751 2.831 ( -13.576 1.593 -0.469) 13.677 5.324 ( 19.403 -12.188 0.333) 22.916 5.688 ( 13.883 -7.183 3.594) 16.039 5.709 ( 7.600 4.099 0.850) 8.676 6.290 ( -14.354 9.748 -5.809) 18.297 6.974 ( 4.673 12.117 8.731) 15.649 7.361 ( -6.261 15.340 0.924) 16.594 7.736 ( 19.756 -3.600 1.188) 20.116 8.287 ( -1.845 10.099 8.063) 13.054 8.469 ( 7.683 2.399 -5.625) 9.820 8.854 ( -15.464 2.206 -2.512) 15.821 9.398 ( 12.519 -8.820 6.335) 16.573 9.584 ( -2.337 -8.832 0.136) 9.137 9.777 ( -3.988 -10.343 -0.199) 11.087 10.307 ( -12.351 0.268 -3.477) 12.834 10.806 ( 3.075 -1.470 0.888) 3.522 10.968 ( -2.457 -1.018 -7.504) 7.961 12.586 ( -4.476 0.526 -1.964) 4.917 12.815 ( -12.844 5.575 -5.550) 15.061 14.132 ( 2.525 0.286 3.642) 4.441 14.243 ( -1.375 2.785 -0.515) 3.148 15.072 ( 7.377 -3.753 -0.771) 8.312 15.239 ( -1.022 -2.437 -0.299) 2.659 18.322 ( 12.053 0.637 6.280) 13.606 18.733 ( -5.474 10.391 1.087) 11.795 ======================= Grid point 207 (81/146) ======================= q-point: (-0.36 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( 0.000 0.243 4.091) 4.098 1.888 ( 0.000 -3.906 -1.288) 4.113 2.211 ( 0.000 -2.871 -1.155) 3.094 2.267 ( -0.000 1.551 -1.882) 2.439 2.781 ( -0.000 5.544 0.876) 5.613 3.321 ( -0.000 -0.162 -6.934) 6.936 4.405 ( 0.000 -8.764 -2.741) 9.182 5.326 ( 0.000 2.347 9.581) 9.864 5.493 ( 0.000 -6.972 12.645) 14.440 6.360 ( 0.000 9.910 7.207) 12.254 6.766 ( -0.000 13.980 3.899) 14.513 7.455 ( -0.000 7.004 2.454) 7.422 7.458 ( -0.000 0.158 -12.459) 12.460 8.031 ( -0.000 -3.892 -10.804) 11.484 8.249 ( 0.000 4.982 16.208) 16.957 8.746 ( 0.000 -11.052 17.481) 20.682 9.486 ( -0.000 -3.244 -2.694) 4.217 9.701 ( -0.000 -1.086 -3.349) 3.521 10.186 ( 0.000 1.097 5.208) 5.322 10.368 ( -0.000 0.795 -8.315) 8.353 10.959 ( -0.000 -2.773 -5.367) 6.041 11.026 ( -0.000 -1.333 -9.381) 9.475 13.056 ( -0.000 -7.016 -5.475) 8.900 13.476 ( -0.000 1.591 -9.998) 10.124 14.033 ( 0.000 5.334 8.431) 9.976 14.292 ( -0.000 1.046 -3.213) 3.379 14.626 ( 0.000 1.699 2.362) 2.909 15.128 ( 0.000 -6.248 1.117) 6.347 17.929 ( 0.000 1.598 10.993) 11.109 18.781 ( -0.000 7.925 1.285) 8.028 ======================= Grid point 208 (82/146) ======================= q-point: (-0.27 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( -1.611 -6.051 -3.275) 7.067 1.926 ( 3.724 -7.133 0.376) 8.055 2.189 ( -0.721 1.817 -2.475) 3.154 2.316 ( 3.416 3.996 2.126) 5.670 2.812 ( -4.650 7.130 2.139) 8.777 3.204 ( -6.639 -2.864 -5.460) 9.061 4.509 ( 20.583 -3.837 -3.086) 21.163 5.388 ( 3.131 -7.070 7.852) 11.020 5.579 ( 0.471 6.387 12.717) 14.239 6.483 ( 3.581 5.745 -0.620) 6.798 6.982 ( -2.786 23.193 10.083) 25.443 7.356 ( 1.506 -3.181 -7.700) 8.466 7.563 ( -3.077 5.932 3.816) 7.696 8.006 ( 11.798 1.367 -10.518) 15.865 8.402 ( -1.025 7.417 14.050) 15.920 8.860 ( 11.061 -7.599 17.238) 21.846 9.337 ( -9.547 -6.607 -1.226) 11.675 9.657 ( -0.990 -2.675 -7.051) 7.606 10.112 ( -10.859 -4.105 1.997) 11.780 10.380 ( 4.471 0.873 -2.891) 5.396 10.837 ( -3.986 -2.485 -5.471) 7.211 10.980 ( 2.171 -3.371 -10.860) 11.577 12.888 ( -9.093 -3.321 -5.596) 11.181 13.301 ( -13.005 0.764 -10.499) 16.731 14.114 ( -1.559 3.723 6.995) 8.076 14.271 ( -0.705 2.244 -2.214) 3.230 14.754 ( 10.101 -0.283 1.622) 10.235 15.129 ( 5.781 -5.680 0.332) 8.111 18.052 ( 4.225 1.771 11.164) 12.068 18.859 ( -2.115 9.759 2.684) 10.340 ======================= Grid point 209 (83/146) ======================= q-point: (-0.18 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 1.683 -9.764 -5.352) 11.261 1.882 ( 2.853 -11.992 -0.413) 12.333 2.180 ( -2.185 5.189 -3.433) 6.594 2.447 ( 4.047 4.078 4.249) 7.146 2.795 ( -7.263 6.891 3.109) 10.483 3.022 ( -9.514 -2.218 -2.201) 10.014 4.858 ( 25.780 -3.328 -1.290) 26.025 5.450 ( 8.981 -8.773 4.496) 13.336 5.700 ( -0.418 6.190 5.704) 8.428 6.531 ( -6.444 10.176 -5.162) 13.104 7.077 ( -1.500 -0.729 -0.134) 1.674 7.477 ( 9.150 2.795 5.747) 11.161 7.600 ( -0.525 20.249 4.169) 20.680 8.243 ( 13.632 6.777 -4.868) 15.983 8.528 ( -2.017 7.802 13.135) 15.410 9.070 ( -11.395 -2.917 -0.492) 11.773 9.143 ( 13.571 -8.692 11.400) 19.740 9.514 ( -4.763 -5.884 -9.494) 12.143 9.866 ( -11.771 -7.829 3.135) 14.480 10.415 ( -2.464 -0.348 0.077) 2.489 10.744 ( 0.295 -3.104 -4.766) 5.695 10.903 ( 1.002 -2.680 -9.635) 10.051 12.690 ( -9.029 1.824 -4.673) 10.329 13.028 ( -13.334 3.323 -9.417) 16.658 14.150 ( -0.949 0.584 4.671) 4.802 14.281 ( -0.278 2.648 -0.583) 2.725 14.901 ( 9.076 -3.137 -0.224) 9.605 15.174 ( 4.691 -4.729 -0.056) 6.661 18.224 ( 7.252 0.913 8.908) 11.523 18.922 ( -4.140 10.644 2.978) 11.802 ======================= Grid point 219 (84/146) ======================= q-point: (-0.27 -0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( -0.000 -9.444 -8.181) 12.495 1.793 ( 0.000 -12.096 -2.237) 12.302 2.241 ( 0.000 4.660 3.129) 5.613 2.336 ( -0.000 7.146 0.061) 7.146 2.939 ( -0.000 8.184 2.501) 8.558 3.151 ( -0.000 -9.049 -6.690) 11.253 4.335 ( -0.000 3.107 0.635) 3.172 5.333 ( 0.000 -9.557 6.436) 11.522 5.795 ( 0.000 16.615 15.812) 22.936 6.443 ( -0.000 3.393 -5.510) 6.471 7.219 ( -0.000 -11.626 -12.206) 16.856 7.362 ( 0.000 30.463 14.314) 33.658 7.754 ( 0.000 11.612 15.205) 19.132 7.783 ( -0.000 -0.507 -15.117) 15.126 8.590 ( 0.000 10.076 14.037) 17.279 8.799 ( 0.000 -7.304 15.710) 17.325 9.343 ( 0.000 -8.026 -1.356) 8.140 9.595 ( -0.000 -3.622 -5.756) 6.801 10.248 ( -0.000 -1.425 -10.231) 10.330 10.259 ( 0.000 -4.217 10.156) 10.997 10.803 ( -0.000 -5.233 -5.625) 7.683 10.850 ( -0.000 -0.971 -13.868) 13.902 12.905 ( -0.000 -0.788 -5.218) 5.277 13.326 ( -0.000 -1.500 -14.194) 14.273 14.215 ( 0.000 3.415 6.505) 7.347 14.268 ( -0.000 1.054 -3.887) 4.027 14.686 ( 0.000 0.132 2.833) 2.836 15.019 ( 0.000 -7.013 1.606) 7.194 18.109 ( 0.000 1.403 11.533) 11.618 18.989 ( -0.000 10.189 3.771) 10.864 ======================= Grid point 220 (85/146) ======================= q-point: (-0.18 -0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( -0.675 -12.777 -9.135) 15.721 1.684 ( 4.147 -15.349 -3.885) 16.367 2.273 ( -2.741 6.130 0.719) 6.753 2.448 ( 3.663 4.679 2.692) 6.523 2.954 ( -4.641 -1.263 -0.592) 4.846 3.042 ( -0.694 -1.864 -1.578) 2.539 4.525 ( 15.678 4.645 2.525) 16.545 5.303 ( 3.052 -9.271 4.850) 10.899 5.943 ( -11.419 15.491 8.700) 21.120 6.582 ( 9.352 12.790 -3.233) 16.170 6.956 ( -2.861 -17.233 -12.303) 21.367 7.567 ( -6.127 7.708 2.414) 10.138 7.831 ( 4.431 23.250 5.477) 24.294 8.097 ( 11.561 12.159 8.629) 18.867 8.710 ( -2.306 4.865 13.143) 14.203 8.943 ( 9.963 -5.376 10.309) 15.312 9.209 ( -7.427 -3.065 2.754) 8.493 9.494 ( -4.062 -3.870 -7.944) 9.726 10.005 ( -12.536 -7.141 -0.248) 14.429 10.381 ( 6.482 -3.290 4.262) 8.427 10.682 ( -3.263 -4.363 -9.975) 11.366 10.793 ( 2.803 -0.546 -9.602) 10.018 12.822 ( -7.471 3.751 -4.841) 9.660 13.138 ( -7.708 -1.490 -14.042) 16.088 14.216 ( -3.096 0.247 1.789) 3.584 14.291 ( 0.986 1.956 0.306) 2.211 14.747 ( 6.311 -3.085 1.206) 7.127 15.028 ( 6.482 -6.354 1.530) 9.205 18.212 ( 2.953 0.369 10.055) 10.486 19.089 ( -2.134 9.857 3.691) 10.739 ======================= Grid point 231 (86/146) ======================= q-point: (-0.18 -0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -0.000 -14.813 -12.104) 19.129 1.448 ( 0.000 -18.126 -6.677) 19.317 2.309 ( 0.000 -6.923 1.348) 7.053 2.482 ( -0.000 6.943 0.310) 6.950 2.857 ( 0.000 -11.732 -3.077) 12.128 3.112 ( -0.000 7.126 2.033) 7.410 4.481 ( 0.000 6.472 4.916) 8.127 5.231 ( 0.000 -8.247 4.898) 9.592 6.375 ( 0.000 20.436 13.915) 24.724 6.512 ( -0.000 15.509 -7.884) 17.398 6.736 ( -0.000 -15.626 -15.345) 21.901 7.708 ( -0.000 7.539 -8.065) 11.040 7.909 ( 0.000 10.405 9.935) 14.386 8.321 ( 0.000 23.657 18.152) 29.819 8.821 ( 0.000 -3.478 3.127) 4.678 8.849 ( 0.000 -5.834 11.171) 12.602 9.323 ( 0.000 6.518 10.454) 12.320 9.449 ( -0.000 -3.248 -6.457) 7.228 10.061 ( -0.000 -4.009 -9.732) 10.526 10.262 ( 0.000 -10.953 10.414) 15.114 10.662 ( -0.000 -2.869 -4.137) 5.034 10.679 ( -0.000 2.509 -13.049) 13.288 12.919 ( -0.000 8.121 -3.009) 8.661 13.055 ( -0.000 -5.938 -17.435) 18.419 14.231 ( -0.000 0.907 -4.505) 4.596 14.316 ( 0.000 0.289 3.897) 3.908 14.668 ( 0.000 -5.767 1.749) 6.026 14.920 ( 0.000 -7.010 3.337) 7.764 18.252 ( 0.000 -0.758 9.820) 9.849 19.214 ( -0.000 8.482 3.333) 9.113 ======================= Grid point 268 (87/146) ======================= q-point: ( 0.18 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 0.000 -0.000 22.756) 22.756 0.962 ( 0.000 -0.000 22.756) 22.756 1.632 ( 0.000 -0.000 35.523) 35.523 2.627 ( -0.000 0.000 -0.589) 0.589 2.627 ( -0.000 0.000 -0.589) 0.589 3.197 ( -0.000 0.000 -7.531) 7.531 4.881 ( 0.000 -0.000 11.571) 11.571 4.881 ( 0.000 -0.000 11.571) 11.571 6.127 ( 0.000 -0.000 8.319) 8.319 7.511 ( -0.000 0.000 -5.505) 5.505 7.511 ( -0.000 0.000 -5.505) 5.505 7.826 ( -0.000 0.000 -6.151) 6.151 8.089 ( -0.000 0.000 -8.372) 8.372 8.343 ( 0.000 0.000 1.254) 1.254 8.343 ( 0.000 -0.000 1.254) 1.254 9.079 ( -0.000 0.000 -9.829) 9.829 9.079 ( -0.000 0.000 -9.829) 9.829 9.638 ( -0.000 0.000 -14.645) 14.645 9.932 ( 0.000 -0.000 9.730) 9.730 9.932 ( 0.000 -0.000 9.730) 9.730 10.829 ( 0.000 -0.000 3.050) 3.050 10.829 ( 0.000 -0.000 3.050) 3.050 13.830 ( 0.000 -0.000 12.023) 12.023 13.875 ( 0.000 -0.000 0.621) 0.621 13.875 ( 0.000 -0.000 0.621) 0.621 13.909 ( 0.000 -0.000 6.436) 6.436 14.266 ( -0.000 0.000 -2.791) 2.791 14.266 ( -0.000 0.000 -2.791) 2.791 17.761 ( 0.000 -0.000 7.600) 7.600 19.360 ( -0.000 0.000 -5.318) 5.318 ======================= Grid point 269 (88/146) ======================= q-point: ( 0.27 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -0.093 -0.054 20.531) 20.531 1.333 ( 9.743 5.625 20.066) 23.005 1.987 ( 13.418 7.747 24.516) 29.002 2.575 ( -2.632 -1.520 -2.472) 3.918 2.664 ( 2.440 1.409 -2.803) 3.974 3.122 ( -2.501 -1.444 -7.705) 8.228 4.885 ( -1.862 -1.075 10.094) 10.321 5.094 ( 6.488 3.746 14.957) 16.729 6.284 ( 7.629 4.405 12.917) 15.635 7.186 ( -16.149 -9.324 -0.491) 18.654 7.492 ( -6.907 -3.988 -8.917) 11.963 7.799 ( -0.075 -0.043 -12.355) 12.355 8.022 ( -1.332 -0.769 -8.164) 8.307 8.273 ( 0.367 0.212 -4.525) 4.545 8.462 ( 4.378 2.527 2.679) 5.721 8.932 ( -2.494 -1.440 -9.533) 9.959 9.047 ( -2.111 -1.219 -7.937) 8.303 9.558 ( 1.678 0.969 -14.032) 14.165 9.788 ( -12.749 -7.361 11.793) 18.863 10.157 ( 8.701 5.024 9.777) 14.019 10.772 ( -3.019 -1.743 2.244) 4.146 10.863 ( -1.563 -0.902 3.566) 3.997 13.527 ( -11.640 -6.721 11.663) 17.796 13.562 ( -16.901 -9.758 4.501) 20.028 14.133 ( 0.061 0.035 3.002) 3.002 14.194 ( 5.933 3.425 -0.961) 6.918 14.386 ( 13.583 7.842 2.508) 15.884 14.417 ( 17.105 9.876 -5.825) 20.592 17.893 ( 6.572 3.794 3.486) 8.351 19.295 ( -2.547 -1.470 -6.712) 7.328 ======================= Grid point 270 (89/146) ======================= q-point: ( 0.36 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 6.506 3.756 15.935) 17.617 1.599 ( 4.811 2.778 17.363) 18.230 2.371 ( 9.381 5.416 9.385) 14.332 2.490 ( -3.181 -1.837 -3.776) 5.268 2.695 ( 2.842 1.641 -2.767) 4.292 2.994 ( -5.150 -2.973 -6.632) 8.908 4.906 ( -1.071 -0.619 7.794) 7.891 5.340 ( 6.611 3.817 17.643) 19.224 6.587 ( 10.351 5.976 16.871) 20.676 6.889 ( -12.960 -7.483 7.104) 16.566 7.145 ( -18.526 -10.696 -6.777) 22.440 7.649 ( -3.703 -2.138 -20.582) 21.022 7.919 ( 0.951 0.549 -18.290) 18.322 8.272 ( 0.670 0.387 -7.414) 7.455 8.539 ( 0.852 0.492 -1.218) 1.566 8.894 ( 3.959 2.286 -2.635) 5.277 8.959 ( -0.743 -0.429 -3.106) 3.223 9.516 ( 0.680 0.393 -8.309) 8.346 9.614 ( -10.374 -5.989 11.424) 16.553 10.367 ( 4.276 2.469 9.073) 10.330 10.753 ( 0.285 0.165 1.274) 1.316 10.836 ( -2.096 -1.210 3.150) 3.973 13.251 ( -14.869 -8.585 5.005) 17.884 13.427 ( -5.328 -3.076 8.351) 10.372 14.125 ( -1.868 -1.079 3.752) 4.328 14.247 ( 2.068 1.194 -3.014) 3.845 14.695 ( 11.880 6.859 -5.792) 14.891 14.724 ( 13.515 7.803 5.297) 16.480 18.037 ( 6.084 3.513 -0.235) 7.029 19.166 ( -4.968 -2.868 -8.851) 10.547 ======================= Grid point 271 (90/146) ======================= q-point: ( 0.45 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 8.078 4.664 10.774) 14.250 1.777 ( 2.915 1.683 13.248) 13.669 2.423 ( -0.481 -0.278 -1.836) 1.918 2.476 ( -0.080 -0.046 -0.241) 0.258 2.722 ( -1.116 -0.645 -1.466) 1.952 2.824 ( -7.402 -4.274 -4.244) 9.543 4.970 ( 3.337 1.926 5.268) 6.526 5.575 ( 3.846 2.221 18.975) 19.488 6.544 ( -19.810 -11.437 -7.110) 23.954 6.741 ( -6.950 -4.012 11.610) 14.113 7.021 ( 7.890 4.555 10.806) 14.134 7.410 ( -3.794 -2.190 -26.737) 27.093 7.877 ( 6.563 3.789 -19.872) 21.268 8.223 ( 1.450 0.837 -5.223) 5.485 8.423 ( -7.212 -4.164 -11.140) 13.909 9.039 ( 8.433 4.869 -0.745) 9.766 9.039 ( 6.241 3.604 6.642) 9.801 9.472 ( -2.247 -1.297 -0.144) 2.599 9.487 ( -8.208 -4.739 11.848) 15.173 10.423 ( -4.205 -2.428 8.672) 9.939 10.794 ( 2.760 1.594 0.252) 3.197 10.838 ( 0.968 0.559 0.503) 1.226 13.013 ( -10.297 -5.945 5.671) 13.173 13.364 ( -5.581 -3.222 5.913) 8.746 14.108 ( -1.481 -0.855 2.857) 3.330 14.256 ( 0.540 0.312 -2.826) 2.894 14.847 ( 6.209 3.585 -6.408) 9.616 14.995 ( 8.444 4.875 5.735) 11.312 18.168 ( 7.267 4.196 -1.134) 8.468 18.978 ( -6.521 -3.765 -11.147) 13.452 ======================= Grid point 272 (91/146) ======================= q-point: ( 0.55 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 6.459 3.729 6.575) 9.943 1.888 ( 0.127 0.073 10.278) 10.279 2.416 ( -4.595 -2.653 -4.027) 6.661 2.457 ( 2.042 1.179 -0.038) 2.358 2.637 ( -3.784 -2.185 -0.270) 4.378 2.656 ( -5.365 -3.097 1.676) 6.418 5.051 ( -0.328 -0.189 -0.407) 0.556 5.721 ( -0.300 -0.173 14.998) 15.002 6.136 ( -10.143 -5.856 -6.401) 13.347 6.678 ( -7.964 -4.598 8.716) 12.670 7.180 ( 4.820 2.783 -6.355) 8.448 7.202 ( 1.904 1.099 -26.373) 26.464 7.894 ( 7.240 4.180 -22.519) 24.021 8.153 ( -10.556 -6.094 -11.043) 16.447 8.380 ( 11.830 6.830 8.070) 15.866 9.139 ( 0.848 0.490 -2.937) 3.096 9.215 ( 2.405 1.388 10.404) 10.768 9.453 ( 0.883 0.510 5.180) 5.279 9.481 ( 0.815 0.471 15.380) 15.408 10.328 ( -9.391 -5.422 9.326) 14.302 10.848 ( 1.835 1.059 -0.651) 2.217 10.849 ( 0.555 0.321 -4.181) 4.230 12.899 ( -4.258 -2.458 7.205) 8.723 13.247 ( -8.857 -5.114 5.030) 11.397 14.113 ( 1.154 0.666 0.884) 1.599 14.238 ( -0.682 -0.394 -1.721) 1.892 14.887 ( 2.062 1.190 -7.483) 7.852 15.153 ( 3.242 1.872 5.057) 6.291 18.345 ( 10.089 5.825 -0.882) 11.683 18.761 ( -6.481 -3.742 -12.578) 14.636 ======================= Grid point 273 (92/146) ======================= q-point: (-0.36 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 6.886 3.976 4.440) 9.107 1.887 ( -6.194 -3.576 8.526) 11.129 2.270 ( -3.872 -2.235 -5.514) 7.099 2.353 ( -8.234 -4.754 -2.488) 9.827 2.634 ( 2.864 1.654 1.927) 3.828 2.745 ( 6.662 3.846 9.690) 12.372 4.877 ( -11.206 -6.470 -9.071) 15.802 5.775 ( 0.439 0.253 4.147) 4.178 6.098 ( 5.124 2.959 1.734) 6.166 6.429 ( -16.135 -9.315 -4.227) 19.104 7.179 ( 6.151 3.551 -14.051) 15.744 7.209 ( 7.794 4.500 -19.166) 21.173 7.863 ( -12.095 -6.983 -3.282) 14.347 7.925 ( 9.575 5.528 -22.991) 25.511 8.671 ( 8.013 4.626 4.006) 10.083 9.139 ( 1.327 0.766 6.676) 6.850 9.235 ( -5.186 -2.994 11.610) 13.064 9.569 ( 4.193 2.421 1.671) 5.121 9.663 ( 6.206 3.583 13.351) 15.153 10.194 ( -7.984 -4.610 13.915) 16.692 10.803 ( -1.225 -0.707 -7.675) 7.805 10.845 ( -1.875 -1.082 -0.582) 2.242 12.912 ( 0.083 0.048 9.080) 9.081 13.066 ( -10.296 -5.945 4.248) 12.625 14.169 ( 3.803 2.196 -0.702) 4.447 14.212 ( -1.179 -0.681 0.037) 1.362 14.858 ( 0.237 0.137 -7.738) 7.743 15.201 ( -0.952 -0.550 3.149) 3.336 18.559 ( -4.768 -2.753 -12.409) 13.575 18.578 ( 11.977 6.915 -0.807) 13.853 ======================= Grid point 274 (93/146) ======================= q-point: (-0.27 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( -9.848 -5.686 5.666) 12.705 1.943 ( -3.516 -2.030 2.675) 4.862 2.214 ( 0.365 0.211 -1.849) 1.897 2.234 ( 2.831 1.634 -1.881) 3.771 2.763 ( 7.553 4.361 2.173) 8.988 2.939 ( 4.211 2.431 10.481) 11.553 4.588 ( -7.603 -4.389 -12.197) 15.027 5.793 ( -1.270 -0.733 -7.626) 7.766 6.043 ( -10.178 -5.876 -9.268) 14.967 6.219 ( 1.961 1.132 6.933) 7.293 7.188 ( -2.548 -1.471 -2.523) 3.876 7.350 ( 19.100 11.027 -23.291) 32.076 7.624 ( -8.992 -5.191 3.490) 10.954 7.998 ( 10.055 5.805 -20.945) 23.948 8.752 ( 2.685 1.550 -4.807) 5.721 9.173 ( -6.165 -3.560 5.165) 8.795 9.272 ( 3.549 2.049 8.752) 9.664 9.557 ( -3.935 -2.272 -1.471) 4.776 9.881 ( 5.760 3.325 13.033) 14.632 10.244 ( 1.713 0.989 19.533) 19.633 10.707 ( -2.928 -1.691 -8.307) 8.969 10.772 ( -4.727 -2.729 1.461) 5.651 12.897 ( -7.185 -4.148 3.361) 8.952 12.988 ( 0.375 0.216 10.791) 10.799 14.194 ( -0.990 -0.572 1.883) 2.203 14.250 ( 4.187 2.417 -1.935) 5.208 14.810 ( -0.339 -0.196 -6.678) 6.689 15.160 ( -3.763 -2.172 0.449) 4.368 18.409 ( -2.263 -1.307 -10.952) 11.259 18.827 ( 11.791 6.807 -1.367) 13.683 ======================= Grid point 275 (94/146) ======================= q-point: (-0.18 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -12.076 -6.972 7.133) 15.663 1.739 ( -14.023 -8.096 3.176) 16.501 2.304 ( 5.525 3.190 -3.143) 7.111 2.342 ( 6.910 3.990 -0.487) 7.994 2.954 ( 8.682 5.013 0.942) 10.070 3.004 ( -4.660 -2.690 8.099) 9.724 4.446 ( 1.193 0.689 -10.349) 10.440 5.496 ( -13.628 -7.868 -8.973) 18.114 6.093 ( 14.903 8.604 -13.532) 21.892 6.297 ( 2.871 1.658 7.888) 8.557 6.997 ( -16.230 -9.370 10.750) 21.605 7.578 ( 1.671 0.965 4.097) 4.529 7.675 ( 21.274 12.282 -18.092) 30.508 8.091 ( 11.705 6.758 -18.710) 23.082 8.798 ( 4.897 2.827 -5.665) 8.004 9.029 ( -6.619 -3.821 -5.779) 9.582 9.332 ( -0.162 -0.094 -0.916) 0.935 9.480 ( -3.756 -2.169 4.934) 6.569 10.033 ( 0.566 0.327 11.502) 11.521 10.401 ( 0.375 0.216 9.232) 9.242 10.597 ( -2.248 -1.298 -0.519) 2.647 10.695 ( -3.755 -2.168 4.519) 6.263 12.830 ( -0.531 -0.307 2.888) 2.952 13.044 ( -2.498 -1.442 13.278) 13.588 14.198 ( -0.148 -0.086 3.474) 3.478 14.308 ( 2.577 1.488 -3.111) 4.305 14.756 ( -1.725 -0.996 -4.447) 4.873 15.058 ( -5.244 -3.027 -1.935) 6.357 18.318 ( -0.402 -0.232 -9.569) 9.580 19.048 ( 9.939 5.738 -2.344) 11.713 ======================= Grid point 280 (95/146) ======================= q-point: ( 0.27 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 0.000 10.681 16.997) 20.074 1.414 ( 0.000 10.328 18.499) 21.187 2.107 ( 0.000 7.419 22.593) 23.780 2.583 ( -0.000 -0.224 -4.067) 4.073 2.612 ( -0.000 -1.067 -2.925) 3.113 3.077 ( -0.000 -1.874 -7.918) 8.137 4.937 ( 0.000 -6.922 16.311) 17.719 5.195 ( 0.000 6.489 15.293) 16.613 6.386 ( 0.000 11.722 11.939) 16.732 7.146 ( 0.000 -20.248 -4.589) 20.761 7.367 ( 0.000 -13.874 -4.904) 14.716 7.753 ( -0.000 0.407 -15.799) 15.804 7.952 ( -0.000 -1.875 -11.349) 11.503 8.273 ( -0.000 -1.172 -2.628) 2.878 8.528 ( 0.000 10.579 6.315) 12.320 8.737 ( -0.000 -14.037 -7.056) 15.711 9.144 ( -0.000 12.077 -8.216) 14.607 9.408 ( -0.000 -3.878 -15.490) 15.968 10.043 ( 0.000 -6.893 10.981) 12.965 10.066 ( 0.000 5.212 10.127) 11.389 10.751 ( 0.000 -7.050 1.147) 7.143 10.920 ( 0.000 2.556 3.066) 3.991 13.567 ( 0.000 -18.361 4.245) 18.845 13.615 ( 0.000 -12.301 9.647) 15.633 14.136 ( -0.000 2.438 -2.498) 3.490 14.263 ( -0.000 3.551 -3.005) 4.652 14.337 ( -0.000 12.333 1.696) 12.449 14.393 ( -0.000 22.277 3.702) 22.583 17.914 ( 0.000 3.342 6.096) 6.952 19.249 ( -0.000 -3.241 -7.704) 8.358 ======================= Grid point 281 (96/146) ======================= q-point: ( 0.36 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -5.452 12.901 15.127) 20.615 1.671 ( 4.274 5.260 16.031) 17.405 2.334 ( 6.450 1.456 8.290) 10.604 2.514 ( -3.452 0.414 -2.821) 4.477 2.639 ( 4.216 2.876 -2.823) 5.832 2.988 ( -2.528 -2.485 -6.993) 7.840 4.965 ( -1.550 -6.940 15.901) 17.418 5.390 ( 5.438 3.490 17.218) 18.390 6.583 ( 6.980 -2.558 9.854) 12.343 6.926 ( -6.502 -9.128 5.570) 12.515 7.187 ( -1.541 -15.573 -7.974) 17.564 7.547 ( -7.188 -4.420 -17.206) 19.164 7.844 ( -2.105 0.717 -18.302) 18.437 8.250 ( 3.628 -4.828 -4.968) 7.820 8.485 ( -6.606 -1.773 -0.772) 6.884 8.809 ( 8.320 4.633 6.154) 11.338 9.091 ( -8.997 7.947 -10.207) 15.757 9.371 ( 6.398 -0.457 -8.212) 10.420 9.860 ( -13.233 -3.797 11.544) 17.966 10.333 ( 9.737 2.854 8.378) 13.159 10.696 ( 0.981 -6.090 -0.226) 6.172 10.934 ( -3.263 3.320 2.249) 5.170 13.366 ( -8.608 -13.740 5.767) 17.209 13.532 ( -5.340 -5.560 6.166) 9.871 14.108 ( -0.204 -1.760 -2.489) 3.055 14.262 ( -0.422 3.552 -3.361) 4.908 14.587 ( 11.044 9.098 3.200) 14.662 14.667 ( 7.067 16.228 2.380) 17.860 17.994 ( 3.224 0.705 3.890) 5.101 19.136 ( -2.831 -4.637 -9.413) 10.869 ======================= Grid point 282 (97/146) ======================= q-point: ( 0.45 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( -0.928 11.791 12.012) 16.857 1.840 ( 2.017 1.775 13.331) 13.599 2.384 ( 2.272 -2.736 -2.968) 4.632 2.465 ( -0.838 -2.183 -1.494) 2.775 2.733 ( 0.622 4.493 -0.555) 4.569 2.867 ( -4.780 -2.195 -4.844) 7.151 4.987 ( 0.382 -4.492 13.428) 14.164 5.625 ( 6.735 0.293 17.532) 18.783 6.552 ( 0.037 -25.105 3.835) 25.396 6.855 ( -9.512 1.267 4.113) 10.440 6.969 ( 0.539 -10.014 -8.147) 12.920 7.317 ( -4.031 -0.764 -17.722) 18.191 7.745 ( 1.637 3.616 -10.794) 11.501 8.186 ( -0.634 -2.679 -6.259) 6.838 8.408 ( -2.689 0.722 -5.288) 5.976 8.937 ( 2.956 -3.972 -6.721) 8.347 9.068 ( 3.596 10.495 5.499) 12.382 9.426 ( 1.166 2.146 2.084) 3.210 9.745 ( -8.768 1.562 10.770) 13.975 10.482 ( 0.732 -0.953 6.529) 6.638 10.689 ( 5.005 -3.500 -1.051) 6.197 10.924 ( -3.623 5.051 0.323) 6.224 13.143 ( -10.246 -9.314 6.652) 15.361 13.435 ( -4.983 -4.989 3.864) 8.041 14.076 ( 1.260 -4.327 -1.182) 4.659 14.262 ( -0.301 2.007 -3.693) 4.214 14.809 ( 4.258 9.535 -0.091) 10.443 14.932 ( 9.433 7.637 3.468) 12.623 18.083 ( 5.873 -0.413 2.236) 6.298 18.958 ( -5.228 -5.083 -11.582) 13.686 ======================= Grid point 283 (98/146) ======================= q-point: ( 0.55 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 0.317 8.845 7.880) 11.850 1.957 ( 1.480 1.428 10.895) 11.087 2.381 ( 0.493 -4.068 -2.556) 4.829 2.439 ( 2.229 0.760 -2.150) 3.189 2.683 ( -4.590 -2.875 0.407) 5.431 2.743 ( -7.365 -0.488 -1.667) 7.567 5.066 ( 1.546 -1.129 9.660) 9.848 5.790 ( 3.292 -3.643 12.589) 13.513 6.245 ( -14.451 -7.936 -4.899) 17.199 6.742 ( -1.876 -9.228 2.658) 9.785 6.856 ( 3.708 -10.100 -14.869) 18.353 7.174 ( 1.652 -0.011 -16.371) 16.455 7.762 ( 0.583 3.101 -7.205) 7.865 8.162 ( -3.910 2.143 -7.056) 8.346 8.360 ( 3.300 5.868 1.010) 6.808 8.921 ( 9.437 -10.879 -8.495) 16.721 9.278 ( 4.466 7.736 9.155) 12.791 9.499 ( 1.048 5.009 8.153) 9.626 9.725 ( -8.568 6.766 12.382) 16.508 10.443 ( -5.171 -4.835 4.323) 8.295 10.753 ( 4.863 -1.317 -0.801) 5.101 10.907 ( -3.470 4.438 -2.573) 6.193 12.977 ( -6.266 -6.939 7.607) 12.053 13.315 ( -5.488 -9.013 3.574) 11.141 14.062 ( 2.677 -3.427 -0.806) 4.423 14.241 ( -0.521 0.246 -3.503) 3.550 14.903 ( -1.745 9.828 -3.716) 10.652 15.129 ( 6.244 2.349 4.199) 7.882 18.218 ( 9.691 0.640 1.684) 9.857 18.741 ( -6.220 -4.182 -13.314) 15.279 ======================= Grid point 284 (99/146) ======================= q-point: ( 0.64 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 1.578 4.795 4.458) 6.735 2.037 ( -3.715 2.631 9.180) 10.246 2.280 ( -3.583 -3.186 -5.123) 7.017 2.416 ( -5.230 -1.916 -2.990) 6.322 2.615 ( -1.392 -1.891 0.948) 2.533 2.727 ( 6.118 1.152 8.023) 10.155 5.021 ( -12.326 -0.590 0.424) 12.348 5.870 ( -0.375 3.826 3.696) 5.333 6.001 ( -2.034 -3.398 -4.433) 5.944 6.544 ( -12.395 -10.296 -6.989) 17.564 6.783 ( 12.927 -7.621 -15.365) 21.478 7.196 ( 6.331 3.476 -6.827) 9.938 7.740 ( 0.226 3.517 -10.670) 11.237 7.992 ( -9.557 3.588 -8.277) 13.143 8.571 ( 10.056 0.972 1.644) 10.235 8.936 ( 10.696 -11.357 -0.187) 15.602 9.428 ( -0.575 3.373 9.679) 10.267 9.653 ( 1.706 10.424 5.846) 12.072 9.750 ( -5.375 6.083 12.508) 14.911 10.324 ( -5.831 -4.688 4.957) 8.975 10.774 ( -0.343 -1.089 -1.851) 2.174 10.870 ( -2.144 1.270 -1.975) 3.179 12.918 ( 0.168 -7.691 8.771) 11.666 13.143 ( -6.325 -11.867 4.115) 14.063 14.096 ( 4.449 -0.628 -1.045) 4.613 14.215 ( 0.106 -0.592 -2.534) 2.605 14.902 ( -5.159 9.223 -5.404) 11.870 15.224 ( 1.286 0.164 3.240) 3.489 18.422 ( 12.629 2.315 0.981) 12.877 18.532 ( -5.207 -2.008 -13.556) 14.659 ======================= Grid point 285 (100/146) ======================= q-point: (-0.27 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( -3.610 -2.937 2.080) 5.098 1.985 ( -4.100 1.952 3.954) 6.021 2.193 ( -5.461 -2.405 -1.333) 6.114 2.308 ( -2.835 4.732 -1.502) 5.717 2.669 ( 7.525 -0.199 1.656) 7.707 2.928 ( 8.111 0.710 9.992) 12.890 4.747 ( -18.328 5.217 -6.548) 20.150 5.783 ( -5.463 2.977 -9.207) 11.112 6.051 ( -4.514 -8.802 -7.552) 12.446 6.238 ( -0.088 -1.056 1.235) 1.628 6.909 ( 17.706 0.847 -12.783) 21.854 7.287 ( 2.640 8.034 -5.545) 10.112 7.660 ( -3.256 -5.877 -3.875) 7.756 7.908 ( -2.312 10.829 -8.048) 13.689 8.649 ( 5.837 -1.442 -10.044) 11.706 9.055 ( 10.130 -9.325 7.800) 15.824 9.439 ( -7.286 -0.645 9.258) 11.799 9.639 ( -10.255 6.240 -6.170) 13.497 9.902 ( 6.421 1.536 13.050) 14.625 10.317 ( 1.859 1.261 7.738) 8.057 10.719 ( -3.623 -0.904 0.075) 3.735 10.830 ( -3.163 -1.445 2.359) 4.202 12.889 ( -0.565 -13.232 5.521) 14.349 13.022 ( 0.451 -7.403 8.807) 11.514 14.164 ( 4.290 0.380 -1.250) 4.485 14.210 ( 1.500 0.345 -1.500) 2.150 14.856 ( -5.824 7.870 -5.160) 11.067 15.220 ( -3.349 0.048 1.119) 3.531 18.369 ( -3.163 0.269 -12.577) 12.972 18.668 ( 13.454 3.650 -0.139) 13.941 ======================= Grid point 286 (101/146) ======================= q-point: (-0.18 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( -10.270 -5.519 4.364) 12.449 1.921 ( -11.443 -2.118 1.218) 11.701 2.151 ( 6.399 -1.485 1.224) 6.682 2.367 ( 1.668 8.634 -2.855) 9.246 2.831 ( 10.174 1.030 0.344) 10.232 3.068 ( 1.889 -2.624 8.216) 8.829 4.537 ( -11.889 12.604 -6.090) 18.365 5.585 ( -13.134 -4.850 -11.370) 18.036 5.829 ( 4.818 -2.488 -11.532) 12.743 6.380 ( 4.114 5.854 7.150) 10.115 7.108 ( 3.914 -3.874 1.932) 5.836 7.387 ( 9.818 15.020 -15.744) 23.872 7.574 ( 3.239 -5.312 4.702) 7.798 7.969 ( 1.693 13.563 -8.771) 16.241 8.670 ( 6.552 1.928 -12.959) 14.648 9.092 ( -4.090 -0.141 -2.952) 5.046 9.314 ( -4.571 -6.960 0.860) 8.371 9.529 ( -3.323 -3.845 4.352) 6.691 10.043 ( 3.384 -5.238 8.380) 10.446 10.412 ( 2.024 3.575 -2.684) 4.908 10.676 ( -3.415 -1.661 10.291) 10.970 10.783 ( -4.317 -0.631 6.508) 7.835 12.797 ( 1.036 -9.849 4.140) 10.733 13.072 ( 4.194 -7.998 12.009) 15.025 14.203 ( 1.930 -0.419 -0.322) 2.001 14.252 ( 2.874 1.596 -1.973) 3.834 14.803 ( -5.243 5.841 -3.502) 8.595 15.144 ( -6.673 1.162 -0.854) 6.827 18.272 ( -1.302 2.108 -10.995) 11.270 18.902 ( 12.083 3.792 -1.882) 12.803 ======================= Grid point 292 (102/146) ======================= q-point: ( 0.36 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 0.000 10.201 12.519) 16.149 1.782 ( 0.000 7.167 13.475) 15.262 2.293 ( 0.000 -4.833 0.245) 4.840 2.517 ( -0.000 -3.616 -4.327) 5.639 2.658 ( -0.000 12.617 1.363) 12.690 2.940 ( -0.000 -2.751 -6.535) 7.091 5.023 ( 0.000 -9.874 20.828) 23.050 5.463 ( 0.000 -0.305 16.910) 16.912 6.408 ( 0.000 -23.664 0.226) 23.665 6.960 ( 0.000 -20.677 -6.960) 21.817 7.097 ( 0.000 14.033 13.359) 19.375 7.419 ( -0.000 -8.091 -24.350) 25.659 7.789 ( -0.000 2.639 -12.919) 13.186 8.045 ( 0.000 -14.703 -4.057) 15.252 8.601 ( -0.000 -0.678 -2.172) 2.276 8.817 ( 0.000 5.635 11.088) 12.438 9.141 ( -0.000 -3.699 -10.167) 10.819 9.323 ( -0.000 17.431 -5.195) 18.189 9.994 ( 0.000 -11.129 8.961) 14.289 10.328 ( 0.000 8.596 8.683) 12.218 10.633 ( -0.000 -3.641 -2.804) 4.595 10.998 ( -0.000 2.754 1.104) 2.967 13.361 ( 0.000 -11.284 7.233) 13.403 13.546 ( 0.000 -5.042 2.517) 5.635 14.080 ( -0.000 -1.108 -5.814) 5.919 14.284 ( -0.000 3.449 -3.242) 4.733 14.563 ( -0.000 7.417 1.849) 7.644 14.810 ( 0.000 15.062 6.817) 16.533 17.989 ( 0.000 -2.703 4.795) 5.504 19.049 ( -0.000 -5.786 -10.123) 11.660 ======================= Grid point 293 (103/146) ======================= q-point: ( 0.45 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( -3.604 9.647 10.649) 14.814 1.915 ( 0.356 1.985 11.324) 11.502 2.269 ( 4.295 -4.386 -3.733) 7.185 2.442 ( -1.348 -3.678 -3.426) 5.204 2.791 ( -0.684 8.895 -0.881) 8.964 2.869 ( -0.859 -0.078 -4.807) 4.884 5.044 ( -1.518 -9.549 20.440) 22.611 5.599 ( 5.838 -4.850 15.344) 17.119 6.253 ( 8.136 -26.488 6.738) 28.517 6.726 ( 0.896 -17.375 -12.642) 21.506 7.063 ( -11.067 -6.184 -13.178) 18.286 7.291 ( -4.509 6.795 -4.378) 9.256 7.730 ( -0.391 3.390 -3.687) 5.023 8.019 ( 10.236 -6.180 -2.609) 12.238 8.492 ( -4.640 -3.027 -4.391) 7.069 8.850 ( -6.223 -4.010 -2.071) 7.687 9.135 ( 3.824 7.051 5.119) 9.515 9.491 ( 2.021 15.370 -2.296) 15.671 9.901 ( -4.367 -6.025 10.042) 12.498 10.483 ( 3.431 0.941 4.502) 5.738 10.608 ( 1.253 2.545 -2.802) 3.987 11.010 ( -1.989 3.558 -0.616) 4.122 13.259 ( -7.791 -7.530 8.336) 13.671 13.482 ( -4.102 -4.178 0.223) 5.859 14.024 ( -0.304 -2.344 -4.485) 5.070 14.255 ( -2.111 2.226 -5.269) 6.097 14.745 ( 11.745 3.024 3.083) 12.514 14.980 ( 0.637 11.764 4.757) 12.705 18.008 ( 3.259 -4.605 4.530) 7.235 18.903 ( -3.046 -5.656 -11.206) 12.917 ======================= Grid point 294 (104/146) ======================= q-point: ( 0.55 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( -2.880 8.563 8.469) 12.384 1.995 ( 2.212 -0.559 9.276) 9.553 2.293 ( 3.701 -2.776 -4.227) 6.266 2.388 ( 1.538 -1.545 -1.100) 2.442 2.723 ( -4.553 -3.902 -1.066) 6.090 2.857 ( -6.065 5.782 -3.945) 9.261 5.101 ( 2.034 -4.206 17.424) 18.039 5.711 ( 6.471 -11.029 10.654) 16.644 6.205 ( 3.296 -18.415 3.912) 19.112 6.583 ( 6.529 -8.640 -11.186) 15.570 6.744 ( -4.607 -10.202 -12.049) 16.446 7.133 ( -12.792 3.888 -10.566) 17.041 7.766 ( 0.634 -0.260 3.002) 3.079 8.176 ( 7.839 3.577 0.749) 8.649 8.398 ( 0.083 1.053 -7.423) 7.498 8.663 ( -4.349 -5.444 -7.813) 10.469 9.322 ( 5.068 3.467 10.990) 12.589 9.607 ( -0.768 10.574 1.653) 10.730 9.924 ( -0.575 1.907 11.568) 11.738 10.474 ( -2.265 -3.144 -1.044) 4.013 10.683 ( 3.378 2.907 0.813) 4.530 10.992 ( -3.759 4.798 -3.471) 7.014 13.095 ( -10.339 -6.842 8.050) 14.783 13.340 ( -6.891 -7.558 -0.082) 10.228 13.990 ( 1.825 -2.254 -1.782) 3.404 14.211 ( -0.318 0.400 -6.229) 6.250 14.964 ( 8.323 2.567 4.081) 9.619 15.098 ( 0.648 8.252 0.514) 8.293 18.081 ( 7.711 -3.976 4.568) 9.805 18.715 ( -5.281 -3.853 -12.216) 13.855 ======================= Grid point 295 (105/146) ======================= q-point: ( 0.64 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( -3.832 4.147 5.120) 7.622 2.130 ( 3.934 4.048 8.396) 10.117 2.239 ( -0.559 -5.284 -3.208) 6.207 2.434 ( 0.527 1.343 -3.080) 3.401 2.649 ( 0.839 -4.372 4.341) 6.218 2.723 ( -8.284 0.664 -2.719) 8.744 5.202 ( -3.385 1.641 11.629) 12.222 5.750 ( 7.163 -7.266 1.620) 10.330 6.104 ( -2.333 -5.284 -2.638) 6.350 6.382 ( -2.016 -9.120 -17.787) 20.090 6.730 ( -4.610 0.880 0.803) 4.761 6.966 ( 8.089 -4.628 -6.135) 11.158 7.772 ( -2.504 1.541 1.884) 3.492 8.170 ( -7.453 8.011 -11.977) 16.223 8.436 ( 1.650 -3.280 1.140) 3.845 8.635 ( 14.150 -4.123 -4.675) 15.462 9.486 ( 3.941 2.165 9.656) 10.652 9.709 ( 1.424 4.328 5.938) 7.485 10.005 ( -3.966 6.352 9.967) 12.467 10.368 ( -4.860 -3.931 -2.341) 6.675 10.757 ( 2.541 0.295 2.940) 3.897 10.930 ( -5.345 4.245 -5.325) 8.657 12.933 ( -6.365 -9.088 7.534) 13.412 13.134 ( -6.661 -12.923 0.787) 14.560 14.024 ( 3.938 0.268 0.084) 3.948 14.176 ( 0.475 0.031 -5.358) 5.379 15.063 ( -4.111 8.690 -0.201) 9.615 15.187 ( 4.960 0.477 1.306) 5.151 18.242 ( 12.003 -1.691 4.249) 12.844 18.524 ( -5.838 -0.680 -12.414) 13.735 ======================= Grid point 296 (106/146) ======================= q-point: (-0.27 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( -3.422 0.992 1.956) 4.065 2.102 ( -5.595 -3.702 0.927) 6.773 2.270 ( -3.264 4.063 -0.729) 5.262 2.384 ( -2.494 1.955 0.586) 3.223 2.578 ( 0.375 -2.134 -0.860) 2.331 2.809 ( 11.366 -3.921 6.745) 13.786 5.109 ( -17.574 9.363 2.491) 20.067 5.872 ( 0.730 -2.919 -3.667) 4.743 5.951 ( -1.562 6.356 -9.366) 11.426 6.198 ( -1.254 -12.293 -6.203) 13.826 6.678 ( 3.478 9.533 -7.303) 12.503 7.142 ( 15.175 -6.513 3.124) 16.807 7.723 ( -7.328 4.423 -3.219) 9.145 8.075 ( -7.334 12.252 -4.819) 15.071 8.427 ( 6.974 -6.665 -6.444) 11.601 8.833 ( 14.053 -4.918 2.442) 15.087 9.559 ( -3.937 -1.148 7.697) 8.722 9.810 ( 2.930 -0.041 0.737) 3.022 9.956 ( -12.618 6.258 0.918) 14.114 10.303 ( 3.060 -4.377 3.909) 6.619 10.790 ( -3.028 2.340 2.342) 4.486 10.871 ( -1.301 -0.186 1.752) 2.191 12.816 ( -2.516 -12.269 5.097) 13.521 12.950 ( -0.245 -14.421 4.449) 15.093 14.103 ( 3.754 2.426 -0.639) 4.515 14.167 ( 2.019 0.308 -3.048) 3.669 15.032 ( -7.905 8.881 -2.425) 12.134 15.250 ( 1.268 -0.321 1.429) 1.937 18.368 ( -4.645 2.839 -11.291) 12.534 18.474 ( 13.829 0.610 2.482) 14.063 ======================= Grid point 297 (107/146) ======================= q-point: (-0.18 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( -7.354 -2.189 0.871) 7.722 2.029 ( -2.879 -1.259 1.649) 3.549 2.157 ( -6.859 -1.268 1.287) 7.093 2.400 ( -0.215 6.175 -2.931) 6.839 2.665 ( 9.839 -1.520 -0.378) 9.963 2.975 ( 9.459 -6.961 5.346) 12.904 4.942 ( -19.874 18.872 2.039) 27.483 5.688 ( -10.487 1.958 -9.641) 14.379 5.781 ( -9.486 -2.028 -13.859) 16.917 6.300 ( 13.476 -1.560 6.859) 15.202 6.896 ( 15.676 9.781 -8.421) 20.305 7.333 ( 11.246 -0.640 3.034) 11.666 7.583 ( -10.864 4.758 -4.898) 12.832 8.111 ( -3.090 14.015 2.456) 14.560 8.463 ( 9.039 -1.441 -11.315) 14.554 9.001 ( 10.743 -6.380 3.413) 12.953 9.433 ( -12.813 -3.675 -0.672) 13.347 9.631 ( -12.326 1.285 -4.007) 13.024 9.956 ( 3.032 -7.764 3.054) 8.877 10.376 ( 4.909 -1.299 2.139) 5.510 10.761 ( -3.276 0.916 3.129) 4.622 10.888 ( -1.881 -0.889 9.381) 9.609 12.700 ( 0.427 -11.665 3.328) 12.138 12.936 ( 7.618 -12.811 8.058) 16.944 14.148 ( 1.946 1.605 -4.269) 4.959 14.219 ( 3.421 1.217 0.723) 3.702 14.964 ( -8.049 7.533 -1.626) 11.144 15.240 ( -3.317 0.862 0.408) 3.451 18.274 ( -3.401 5.562 -10.116) 12.035 18.716 ( 13.452 1.802 0.103) 13.573 ======================= Grid point 304 (108/146) ======================= q-point: ( 0.45 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 0.000 0.188 6.783) 6.785 2.005 ( 0.000 1.518 8.619) 8.751 2.178 ( -0.000 -0.668 -1.709) 1.835 2.397 ( -0.000 -3.468 -3.493) 4.922 2.819 ( -0.000 -3.142 -3.622) 4.795 2.915 ( -0.000 14.789 -3.284) 15.149 5.089 ( 0.000 -14.115 23.261) 27.208 5.577 ( 0.000 -9.411 12.464) 15.618 5.993 ( 0.000 -22.936 10.926) 25.405 6.476 ( -0.000 -16.630 -13.769) 21.590 6.923 ( -0.000 -12.070 -18.035) 21.702 7.448 ( -0.000 9.208 -4.221) 10.130 7.795 ( 0.000 -9.955 -1.425) 10.057 7.808 ( -0.000 10.573 0.930) 10.613 8.382 ( 0.000 -15.520 -2.957) 15.799 8.993 ( 0.000 -1.660 12.858) 12.965 9.158 ( -0.000 12.065 -3.832) 12.659 9.597 ( -0.000 12.878 -0.941) 12.912 9.912 ( 0.000 -5.544 5.472) 7.790 10.457 ( -0.000 -1.089 -2.473) 2.702 10.669 ( -0.000 10.559 0.837) 10.592 11.046 ( -0.000 2.929 -1.729) 3.401 13.333 ( 0.000 -4.559 9.757) 10.770 13.482 ( -0.000 -0.841 -3.865) 3.955 13.965 ( -0.000 -3.081 -5.433) 6.245 14.298 ( -0.000 2.294 -3.210) 3.945 14.642 ( 0.000 0.310 0.173) 0.356 15.106 ( 0.000 7.495 6.776) 10.104 17.959 ( 0.000 -6.823 5.893) 9.016 18.808 ( -0.000 -4.901 -10.707) 11.775 ======================= Grid point 305 (109/146) ======================= q-point: ( 0.55 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 4.013 -3.074 3.369) 6.075 2.040 ( -1.639 -0.714 6.865) 7.094 2.219 ( 2.125 2.272 0.837) 3.221 2.348 ( 0.360 -2.176 -2.012) 2.986 2.744 ( -3.365 -3.367 -1.992) 5.160 2.989 ( -4.043 11.660 -5.805) 13.639 5.115 ( 3.043 -12.407 20.334) 24.014 5.563 ( 4.025 -14.199 9.441) 17.520 5.981 ( 7.416 -19.012 14.173) 24.846 6.282 ( 5.945 -10.958 -13.894) 18.668 6.684 ( -6.445 -6.357 -11.166) 14.375 7.361 ( -11.370 6.488 -9.481) 16.164 7.723 ( 4.317 -4.776 -1.667) 6.651 8.029 ( 10.809 4.406 0.093) 11.673 8.241 ( 0.185 -12.700 1.397) 12.778 8.900 ( -15.153 6.420 1.869) 16.563 9.322 ( 5.626 1.893 9.143) 10.901 9.691 ( 1.621 7.407 -2.198) 7.894 9.952 ( 3.011 0.912 6.448) 7.175 10.436 ( 1.444 -0.798 -5.251) 5.504 10.744 ( -2.876 8.027 0.741) 8.559 11.052 ( -1.019 4.202 -3.790) 5.749 13.260 ( -10.255 -5.007 6.650) 13.208 13.403 ( -6.600 -1.506 -3.409) 7.580 13.927 ( 2.083 -2.571 -1.980) 3.857 14.222 ( -5.069 1.518 -4.813) 7.153 14.783 ( 14.032 -1.236 1.441) 14.160 15.196 ( -0.605 5.256 3.983) 6.622 17.971 ( 4.337 -6.375 7.230) 10.570 18.682 ( -3.063 -2.443 -10.238) 10.962 ======================= Grid point 306 (110/146) ======================= q-point: ( 0.64 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 1.410 -2.644 2.916) 4.181 2.061 ( 4.949 -1.215 4.310) 6.674 2.233 ( -1.197 -0.225 1.579) 1.994 2.389 ( 4.927 1.801 -0.501) 5.269 2.632 ( -4.164 -5.123 0.023) 6.602 2.905 ( -11.712 6.501 -6.320) 14.811 5.249 ( 8.962 -4.006 14.647) 17.632 5.587 ( 5.857 -11.068 7.502) 14.597 5.924 ( 3.200 -12.056 -2.399) 12.702 6.306 ( 5.442 -11.372 -4.915) 13.531 6.542 ( 4.484 0.452 -1.041) 4.625 7.148 ( -16.885 8.973 -7.472) 20.529 7.782 ( 6.926 -3.509 0.858) 7.811 8.089 ( 0.543 -4.252 -6.059) 7.422 8.287 ( 12.632 -3.677 2.193) 13.338 8.725 ( -16.051 12.272 -3.522) 20.510 9.467 ( 5.810 -4.152 13.812) 15.549 9.768 ( 0.708 5.619 -1.374) 5.828 10.053 ( 4.174 -2.231 6.657) 8.168 10.402 ( -2.748 0.526 -4.930) 5.669 10.760 ( -0.539 3.045 1.267) 3.342 11.027 ( -4.379 5.759 -6.507) 9.730 13.041 ( -11.753 -9.135 4.309) 15.497 13.187 ( -12.731 -5.848 -3.184) 14.367 13.967 ( 4.200 -0.119 2.089) 4.692 14.157 ( -1.455 2.192 -5.021) 5.669 15.005 ( 12.718 -1.641 2.400) 13.046 15.230 ( -2.576 5.003 -0.037) 5.628 18.080 ( 9.250 -4.018 7.964) 12.851 18.546 ( -5.160 1.437 -9.534) 10.936 ======================= Grid point 307 (111/146) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( -2.843 -0.963 3.831) 4.867 2.084 ( -0.005 -3.786 -4.082) 5.568 2.310 ( 5.970 0.111 7.114) 9.288 2.418 ( -4.547 2.462 -3.960) 6.513 2.604 ( 8.257 -7.358 4.637) 11.992 2.701 ( -12.833 3.671 -5.267) 14.349 5.433 ( -3.688 7.389 12.216) 14.746 5.643 ( 12.555 -2.433 -5.600) 13.961 5.943 ( 10.733 -11.426 3.439) 16.050 6.112 ( -11.860 1.642 -12.208) 17.100 6.773 ( 17.505 -6.413 8.210) 20.371 6.922 ( -14.790 11.404 -7.655) 20.185 7.862 ( 0.234 2.241 5.843) 6.263 8.034 ( 4.563 -1.668 -10.621) 11.680 8.461 ( 2.942 0.707 6.060) 6.773 8.607 ( -1.362 6.663 -7.755) 10.315 9.613 ( 5.034 -3.329 11.519) 13.004 9.763 ( -2.515 -0.314 -2.033) 3.249 10.129 ( 5.051 -6.027 6.320) 10.088 10.265 ( -10.299 0.701 -6.678) 12.295 10.825 ( 3.614 0.249 4.978) 6.156 10.940 ( -6.526 4.759 -6.546) 10.396 12.824 ( -6.274 -11.352 4.763) 13.817 12.899 ( -10.315 -9.712 -2.923) 14.466 14.066 ( 4.703 1.513 3.068) 5.815 14.140 ( -0.272 2.992 -4.208) 5.171 15.165 ( 5.860 -0.563 2.372) 6.347 15.210 ( -3.398 4.085 -2.194) 5.749 18.281 ( 12.604 -1.338 6.761) 14.365 18.432 ( -5.848 5.713 -8.450) 11.757 ======================= Grid point 308 (112/146) ======================= q-point: (-0.18 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( -6.647 0.530 0.674) 6.702 2.033 ( 0.642 -4.306 0.977) 4.462 2.288 ( -9.103 1.319 -1.826) 9.378 2.426 ( 3.766 -3.223 1.550) 5.194 2.556 ( -2.730 4.276 -3.011) 5.899 2.746 ( 11.887 -8.428 2.998) 14.877 5.441 ( -14.979 16.375 9.676) 24.210 5.763 ( 3.211 -1.827 -12.494) 13.029 5.858 ( -12.473 6.080 -9.724) 16.944 6.072 ( 13.220 -6.994 6.464) 16.293 6.826 ( -1.605 14.292 -6.790) 15.904 7.074 ( 18.668 -5.762 6.261) 20.516 7.844 ( -12.082 11.104 -0.430) 16.416 8.125 ( 12.890 -0.226 -5.587) 14.050 8.436 ( -8.907 9.385 3.903) 13.515 8.734 ( 14.688 -7.231 -0.710) 16.387 9.588 ( -9.686 -1.499 2.090) 10.022 9.729 ( 1.046 -5.258 -4.146) 6.777 9.993 ( -15.620 1.319 -4.199) 16.228 10.235 ( 9.556 -9.654 5.639) 14.708 10.850 ( -4.775 3.180 -2.239) 6.159 10.916 ( 3.114 -2.285 6.859) 7.871 12.654 ( -5.468 -7.402 0.076) 9.203 12.749 ( 4.544 -12.290 3.910) 13.674 14.136 ( -0.353 3.525 -3.136) 4.731 14.173 ( 4.180 0.955 1.529) 4.552 15.141 ( -6.976 5.110 -0.830) 8.687 15.247 ( 2.571 -1.761 0.773) 3.211 18.359 ( -5.662 9.155 -7.200) 12.950 18.521 ( 13.243 0.269 3.400) 13.675 ======================= Grid point 316 (113/146) ======================= q-point: ( 0.55 0.55 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 0.000 -3.590 0.225) 3.597 2.062 ( 0.000 -4.654 5.677) 7.341 2.251 ( 0.000 2.344 3.776) 4.444 2.310 ( -0.000 -1.863 -2.610) 3.206 2.735 ( -0.000 -2.261 -2.043) 3.047 3.099 ( -0.000 12.741 -7.922) 15.002 5.035 ( 0.000 -21.315 16.067) 26.692 5.458 ( 0.000 -13.875 9.588) 16.866 5.879 ( 0.000 -15.705 20.722) 26.001 6.072 ( -0.000 -3.793 -14.217) 14.714 6.658 ( 0.000 -2.881 -0.545) 2.932 7.418 ( -0.000 5.537 -15.402) 16.367 7.556 ( -0.000 -10.116 -6.797) 12.188 8.023 ( -0.000 6.007 2.028) 6.340 8.194 ( 0.000 -7.301 9.737) 12.170 9.102 ( 0.000 -8.188 17.381) 19.213 9.339 ( -0.000 11.653 -4.679) 12.557 9.683 ( -0.000 0.697 -1.413) 1.576 9.994 ( 0.000 6.129 3.322) 6.971 10.375 ( -0.000 0.901 -8.705) 8.751 10.860 ( -0.000 8.276 -0.710) 8.306 11.054 ( -0.000 2.254 -5.137) 5.610 13.361 ( 0.000 -5.651 4.678) 7.336 13.422 ( -0.000 2.448 -8.021) 8.386 13.881 ( 0.000 -0.990 1.686) 1.955 14.286 ( -0.000 0.929 -3.107) 3.243 14.619 ( 0.000 -1.745 0.293) 1.769 15.251 ( 0.000 0.597 4.122) 4.165 17.931 ( 0.000 -5.915 9.693) 11.355 18.637 ( -0.000 0.282 -8.124) 8.129 ======================= Grid point 317 (114/146) ======================= q-point: ( 0.64 0.55 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( 5.207 -1.996 0.578) 5.607 2.054 ( 1.326 -5.119 5.427) 7.577 2.251 ( -1.459 -1.316 -0.387) 2.003 2.326 ( 3.667 -0.361 0.763) 3.763 2.672 ( -4.148 -1.106 -1.929) 4.706 3.092 ( -7.407 9.601 -8.760) 14.959 5.009 ( 12.870 -19.591 6.920) 24.441 5.467 ( 6.108 -9.752 12.952) 17.326 5.837 ( -2.452 -11.951 10.842) 16.322 6.079 ( 7.135 0.423 0.474) 7.164 6.619 ( -5.403 3.118 0.430) 6.253 7.345 ( -4.519 6.054 -9.528) 12.159 7.519 ( 10.382 -7.307 -5.687) 13.911 8.071 ( 1.521 1.994 -3.418) 4.239 8.209 ( -1.213 -2.732 12.140) 12.503 9.033 ( -10.683 1.591 5.376) 12.064 9.429 ( 3.435 -2.567 9.045) 10.010 9.722 ( 4.839 1.209 -4.273) 6.568 10.055 ( -1.673 3.488 1.739) 4.242 10.364 ( 3.519 1.629 -7.045) 8.041 10.848 ( -5.698 3.848 -2.377) 7.275 11.054 ( 0.923 2.962 -7.268) 7.903 13.176 ( -12.845 -7.628 -1.456) 15.010 13.331 ( -9.513 -0.808 -6.122) 11.342 13.935 ( 2.574 1.678 5.309) 6.133 14.203 ( -4.900 2.066 -3.037) 6.124 14.768 ( 14.879 -1.613 1.462) 15.037 15.270 ( 0.490 -0.755 1.521) 1.767 17.992 ( 4.744 -3.748 11.348) 12.858 18.587 ( -2.944 4.124 -6.171) 7.985 ======================= Grid point 318 (115/146) ======================= q-point: (-0.27 -0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 3.685 -4.926 -0.668) 6.188 2.086 ( 0.457 -1.757 2.464) 3.061 2.237 ( 3.257 -3.087 1.983) 4.906 2.397 ( 6.373 -2.048 0.079) 6.694 2.572 ( -6.704 1.159 -0.524) 6.823 2.942 ( -13.529 6.774 -6.770) 16.576 5.178 ( 23.322 -11.085 -3.241) 26.025 5.619 ( 8.163 -4.100 15.959) 18.388 5.780 ( -0.251 -7.194 8.883) 11.434 6.186 ( -0.860 2.852 -0.410) 3.007 6.601 ( 1.975 6.335 0.150) 6.637 7.238 ( -12.231 9.054 -5.819) 16.292 7.653 ( 14.419 -6.838 1.501) 16.029 8.090 ( 0.266 4.558 -2.871) 5.393 8.280 ( 5.761 -0.969 6.625) 8.833 8.892 ( -14.460 9.686 -2.743) 17.619 9.531 ( 6.468 -8.848 13.978) 17.763 9.762 ( 3.591 -3.215 -2.866) 5.607 10.019 ( -2.134 -2.662 -1.629) 3.781 10.372 ( -2.686 1.856 -4.065) 5.214 10.802 ( 0.258 0.699 -0.873) 1.148 11.010 ( -3.064 2.379 -8.923) 9.730 12.875 ( -11.995 -9.542 -1.321) 15.384 13.052 ( -16.419 -3.138 -5.510) 17.600 14.037 ( 3.411 2.209 5.091) 6.514 14.168 ( -1.491 3.774 -2.362) 4.695 14.992 ( 12.951 -2.314 1.738) 13.271 15.271 ( -0.492 0.311 -0.794) 0.984 18.149 ( 8.808 -1.546 10.728) 13.966 18.546 ( -5.097 8.271 -4.522) 10.716 ======================= Grid point 328 (116/146) ======================= q-point: (-0.36 -0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 0.000 2.085 2.212) 3.040 2.002 ( 0.000 -7.758 3.306) 8.433 2.249 ( -0.000 -0.790 -3.331) 3.424 2.278 ( 0.000 -3.536 1.438) 3.817 2.699 ( -0.000 2.212 -1.900) 2.916 3.177 ( -0.000 8.583 -10.601) 13.640 4.711 ( 0.000 -23.280 3.115) 23.488 5.418 ( 0.000 -5.739 13.524) 14.691 5.843 ( 0.000 -16.862 19.672) 25.910 6.113 ( -0.000 16.497 0.705) 16.512 6.703 ( 0.000 -0.367 5.995) 6.006 7.322 ( -0.000 4.982 -13.874) 14.741 7.391 ( 0.000 0.558 1.426) 1.531 8.036 ( -0.000 -1.939 -6.350) 6.639 8.309 ( 0.000 0.307 15.483) 15.486 9.116 ( 0.000 -14.283 18.164) 23.107 9.437 ( -0.000 5.879 -5.649) 8.154 9.669 ( -0.000 1.604 -4.394) 4.678 10.154 ( 0.000 4.939 5.662) 7.514 10.270 ( -0.000 2.375 -12.527) 12.750 10.928 ( -0.000 2.149 -4.046) 4.582 10.979 ( -0.000 -0.418 -9.889) 9.898 13.203 ( 0.000 -10.872 -2.877) 11.246 13.355 ( -0.000 3.249 -11.499) 11.949 13.993 ( 0.000 4.384 7.996) 9.119 14.261 ( -0.000 0.460 -2.597) 2.637 14.623 ( 0.000 0.344 2.908) 2.929 15.244 ( 0.000 -4.540 1.483) 4.776 18.008 ( 0.000 -2.003 13.441) 13.589 18.634 ( -0.000 7.218 -3.200) 7.895 ======================= Grid point 329 (117/146) ======================= q-point: (-0.27 -0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( -0.997 -3.095 0.872) 3.366 2.015 ( 5.504 -3.743 1.603) 6.847 2.196 ( -1.017 -2.865 -1.677) 3.473 2.296 ( 4.454 -1.571 0.041) 4.723 2.692 ( -4.175 5.541 -0.851) 6.990 3.120 ( -6.913 6.047 -9.488) 13.205 4.684 ( 17.849 -15.956 0.407) 23.945 5.532 ( 6.629 -2.887 14.504) 16.206 5.788 ( -1.534 -14.526 16.632) 22.136 6.293 ( -0.498 15.182 -0.168) 15.191 6.720 ( -3.247 8.550 5.445) 10.644 7.312 ( 3.151 2.608 -7.730) 8.745 7.509 ( 3.422 3.823 8.301) 9.759 7.967 ( 4.436 -3.123 -9.176) 10.659 8.400 ( -2.769 3.223 14.725) 15.326 9.089 ( -3.096 -3.595 7.207) 8.629 9.439 ( 1.886 -6.845 4.908) 8.631 9.650 ( 0.836 -0.965 -6.500) 6.624 10.103 ( -7.458 3.389 -5.094) 9.646 10.337 ( 5.584 2.133 -1.276) 6.112 10.819 ( -4.296 -0.642 -6.354) 7.697 10.959 ( 2.009 -1.400 -9.951) 10.248 12.977 ( -11.389 -8.866 -4.054) 14.992 13.217 ( -10.782 0.269 -10.600) 15.123 14.082 ( -0.311 4.336 6.713) 7.998 14.216 ( -2.287 2.281 -1.733) 3.666 14.776 ( 12.447 -0.679 3.008) 12.824 15.227 ( 2.559 -4.335 0.300) 5.043 18.115 ( 3.933 -0.582 13.238) 13.823 18.678 ( -2.825 10.254 -1.089) 10.692 ======================= Grid point 340 (118/146) ======================= q-point: (-0.27 -0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 0.000 -9.698 -3.445) 10.292 1.948 ( 0.000 -1.980 2.117) 2.899 2.198 ( 0.000 -1.692 -0.079) 1.694 2.231 ( -0.000 3.465 -1.360) 3.722 2.786 ( -0.000 8.233 -0.391) 8.242 3.147 ( -0.000 2.860 -10.690) 11.066 4.423 ( 0.000 -10.949 4.850) 11.975 5.560 ( 0.000 -2.411 14.069) 14.274 5.788 ( 0.000 -9.629 16.289) 18.922 6.368 ( -0.000 4.510 -6.529) 7.936 6.948 ( 0.000 21.061 17.005) 27.069 7.249 ( -0.000 1.071 -8.224) 8.294 7.642 ( 0.000 11.277 15.561) 19.218 7.797 ( -0.000 -9.282 -12.378) 15.472 8.549 ( 0.000 4.404 14.446) 15.103 9.076 ( 0.000 -11.860 14.141) 18.456 9.409 ( -0.000 -0.778 -5.488) 5.543 9.607 ( -0.000 -1.554 -5.676) 5.885 10.154 ( -0.000 3.365 -13.757) 14.162 10.318 ( 0.000 3.470 7.451) 8.219 10.792 ( -0.000 -2.867 -13.928) 14.220 10.845 ( -0.000 -3.627 -5.705) 6.760 12.966 ( -0.000 -8.537 -4.027) 9.439 13.235 ( -0.000 1.261 -14.061) 14.118 14.176 ( 0.000 4.921 5.918) 7.697 14.236 ( -0.000 0.182 -2.568) 2.575 14.695 ( 0.000 1.163 5.022) 5.155 15.153 ( 0.000 -6.298 1.099) 6.393 18.170 ( 0.000 0.090 13.401) 13.401 18.803 ( -0.000 11.655 1.132) 11.710 ======================= Grid point 401 (119/146) ======================= q-point: ( 0.27 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 0.000 -0.000 19.502) 19.502 1.365 ( 0.000 -0.000 19.502) 19.502 2.196 ( 0.000 -0.000 23.311) 23.311 2.579 ( -0.000 0.000 -4.591) 4.591 2.579 ( -0.000 0.000 -4.591) 4.591 3.042 ( -0.000 0.000 -8.297) 8.297 5.175 ( 0.000 -0.000 19.150) 19.150 5.175 ( 0.000 -0.000 19.150) 19.150 6.359 ( 0.000 -0.000 16.148) 16.148 7.349 ( -0.000 0.000 -12.154) 12.154 7.349 ( -0.000 0.000 -12.154) 12.154 7.694 ( -0.000 0.000 -7.481) 7.481 7.939 ( -0.000 0.000 -6.649) 6.649 8.355 ( 0.000 0.000 0.584) 0.584 8.355 ( -0.000 -0.000 0.584) 0.584 8.906 ( -0.000 0.000 -8.242) 8.242 8.906 ( -0.000 0.000 -8.242) 8.242 9.293 ( -0.000 0.000 -21.380) 21.380 10.146 ( 0.000 -0.000 12.418) 12.418 10.146 ( 0.000 -0.000 12.418) 12.418 10.873 ( 0.000 -0.000 1.176) 1.176 10.873 ( 0.000 -0.000 1.176) 1.176 13.893 ( 0.000 -0.000 1.320) 1.320 13.893 ( 0.000 -0.000 1.320) 1.320 14.045 ( 0.000 -0.000 7.529) 7.529 14.057 ( 0.000 -0.000 10.970) 10.970 14.203 ( -0.000 0.000 -3.735) 3.735 14.203 ( -0.000 0.000 -3.735) 3.735 17.945 ( 0.000 -0.000 11.669) 11.669 19.229 ( -0.000 0.000 -8.490) 8.490 ======================= Grid point 402 (120/146) ======================= q-point: ( 0.36 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( -2.066 -1.193 18.584) 18.736 1.674 ( 8.784 5.071 15.889) 18.851 2.375 ( 4.293 2.479 15.320) 16.102 2.492 ( -2.987 -1.725 -6.308) 7.190 2.587 ( 2.365 1.366 -5.152) 5.831 2.974 ( -1.627 -0.940 -7.429) 7.662 5.181 ( -6.020 -3.476 20.192) 21.355 5.433 ( 6.593 3.806 20.597) 21.959 6.578 ( 9.387 5.419 17.673) 20.732 7.139 ( -7.253 -4.188 -6.053) 10.334 7.255 ( -5.030 -2.904 -16.557) 17.546 7.555 ( -7.361 -4.250 -12.324) 14.971 7.778 ( -8.133 -4.696 -11.115) 14.551 8.300 ( -2.892 -1.669 3.250) 4.659 8.473 ( 3.197 1.846 -1.198) 3.881 8.781 ( 0.808 0.466 -6.826) 6.890 8.912 ( 0.297 0.171 -6.571) 6.580 9.252 ( 7.950 4.590 -17.182) 19.481 10.042 ( -11.990 -6.922 14.283) 19.891 10.354 ( 7.016 4.051 10.823) 13.519 10.802 ( -3.023 -1.746 0.542) 3.533 10.899 ( -1.181 -0.682 -0.007) 1.364 13.653 ( -16.274 -9.396 4.878) 19.415 13.668 ( -10.479 -6.050 4.571) 12.935 14.158 ( 2.711 1.565 -2.496) 4.003 14.161 ( 0.284 0.164 -2.456) 2.478 14.375 ( 13.784 7.958 2.466) 16.106 14.453 ( 17.279 9.976 4.178) 20.384 18.030 ( 0.903 0.522 10.340) 10.393 19.136 ( -3.303 -1.907 -10.053) 10.752 ======================= Grid point 403 (121/146) ======================= q-point: ( 0.45 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 2.436 1.407 15.221) 15.478 1.892 ( 3.405 1.966 13.159) 13.734 2.396 ( -1.611 -0.930 -5.943) 6.228 2.476 ( -0.081 -0.047 -0.225) 0.244 2.662 ( 5.235 3.022 1.069) 6.139 2.879 ( -3.435 -1.983 -5.260) 6.588 5.170 ( -6.241 -3.603 19.174) 20.483 5.711 ( 6.594 3.807 21.126) 22.457 6.820 ( -7.595 -4.385 1.130) 8.842 6.980 ( -5.843 -3.374 -0.897) 6.807 6.988 ( -0.888 -0.512 -7.410) 7.481 7.259 ( -10.204 -5.891 -17.850) 21.388 7.607 ( 0.685 0.396 -7.220) 7.263 8.211 ( -4.870 -2.812 -0.264) 5.630 8.411 ( -5.218 -3.013 -10.242) 11.883 8.849 ( 6.902 3.985 -3.025) 8.525 8.962 ( 6.522 3.765 1.720) 7.724 9.355 ( 8.222 4.747 -8.065) 12.457 9.877 ( -11.348 -6.552 15.160) 20.038 10.533 ( 2.977 1.719 8.358) 9.037 10.770 ( -0.026 -0.015 0.196) 0.198 10.846 ( -2.368 -1.367 -2.146) 3.476 13.352 ( -14.491 -8.366 5.346) 17.566 13.530 ( -5.631 -3.251 3.591) 7.427 14.152 ( -0.086 -0.049 -2.207) 2.209 14.192 ( 2.077 1.199 -2.536) 3.491 14.619 ( 8.718 5.033 -1.649) 10.201 14.826 ( 14.174 8.183 5.144) 17.155 18.111 ( 1.610 0.930 7.655) 7.878 18.962 ( -6.172 -3.563 -12.415) 14.315 ======================= Grid point 404 (122/146) ======================= q-point: ( 0.55 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 3.498 2.019 9.975) 10.762 2.012 ( 1.194 0.689 10.915) 11.002 2.379 ( 2.839 1.639 -2.887) 4.368 2.430 ( -2.285 -1.319 -4.750) 5.434 2.715 ( -1.610 -0.930 0.925) 2.077 2.772 ( -4.138 -2.389 -1.103) 4.903 5.185 ( -3.340 -1.929 16.782) 17.219 5.929 ( 0.489 0.282 16.634) 16.644 6.346 ( -20.986 -12.117 -13.794) 27.884 6.867 ( -2.147 -1.240 -9.400) 9.721 6.954 ( -8.550 -4.937 -9.939) 14.010 7.037 ( 2.430 1.403 -9.747) 10.143 7.642 ( 0.045 0.026 -3.007) 3.007 8.196 ( -7.184 -4.148 -10.534) 13.408 8.234 ( 8.202 4.736 6.021) 11.223 8.974 ( 6.492 3.748 -4.576) 8.783 9.165 ( 9.375 5.412 5.135) 11.981 9.466 ( 4.191 2.420 -0.127) 4.841 9.784 ( -6.463 -3.731 17.011) 18.576 10.544 ( -5.085 -2.936 1.983) 6.198 10.798 ( 2.267 1.309 -0.144) 2.622 10.807 ( -0.043 -0.025 -1.640) 1.640 13.134 ( -9.120 -5.265 6.737) 12.502 13.445 ( -5.168 -2.984 3.256) 6.798 14.122 ( -1.151 -0.664 -2.322) 2.676 14.212 ( 1.041 0.601 -1.512) 1.932 14.729 ( 4.036 2.330 -5.196) 6.980 15.099 ( 8.326 4.807 5.015) 10.843 18.213 ( 4.369 2.522 5.743) 7.644 18.728 ( -7.304 -4.217 -14.755) 16.995 ======================= Grid point 405 (123/146) ======================= q-point: ( 0.64 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 3.659 2.113 5.030) 6.569 2.086 ( -0.770 -0.444 9.565) 9.606 2.309 ( -5.880 -3.395 -6.565) 9.444 2.415 ( -0.363 -0.210 -3.621) 3.645 2.653 ( -2.875 -1.660 1.730) 3.743 2.758 ( 2.833 1.636 7.967) 8.612 5.135 ( -12.987 -7.498 7.938) 16.967 5.885 ( -8.073 -4.661 -0.691) 9.347 5.976 ( -1.841 -1.063 -9.642) 9.874 6.623 ( -12.000 -6.928 -15.437) 20.744 6.937 ( 6.268 3.619 1.872) 7.476 6.982 ( -0.555 -0.320 -12.457) 12.474 7.566 ( -0.100 -0.058 -11.139) 11.139 8.015 ( -5.749 -3.319 -2.540) 7.108 8.503 ( 9.546 5.511 1.218) 11.090 9.090 ( 7.014 4.050 1.541) 8.244 9.375 ( 5.724 3.305 4.565) 8.032 9.524 ( 0.503 0.291 3.616) 3.663 9.827 ( -0.442 -0.255 18.426) 18.433 10.393 ( -6.209 -3.584 -5.824) 9.236 10.797 ( -1.472 -0.850 2.505) 3.027 10.845 ( 1.753 1.012 0.216) 2.036 13.062 ( -2.668 -1.540 9.516) 10.002 13.325 ( -8.478 -4.895 3.441) 10.376 14.096 ( 0.858 0.495 -3.323) 3.467 14.220 ( 0.223 0.129 -0.106) 0.279 14.741 ( 1.263 0.729 -6.958) 7.109 15.238 ( 2.175 1.256 3.695) 4.468 18.375 ( 7.854 4.534 3.953) 9.893 18.485 ( -5.981 -3.453 -15.883) 17.319 ======================= Grid point 406 (124/146) ======================= q-point: (-0.27 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 5.013 2.894 0.764) 5.839 2.026 ( -9.583 -5.533 3.427) 11.584 2.195 ( -0.261 -0.151 -0.435) 0.530 2.311 ( -6.201 -3.580 -1.989) 7.431 2.665 ( 3.041 1.756 1.571) 3.847 2.956 ( 7.388 4.266 11.938) 14.673 4.765 ( -18.708 -10.801 -3.420) 21.871 5.688 ( -4.584 -2.647 -12.157) 13.259 6.125 ( 13.722 7.922 0.441) 15.851 6.206 ( -16.610 -9.590 -16.995) 25.626 6.880 ( 0.282 0.163 -13.589) 13.593 7.115 ( 6.591 3.805 5.894) 9.626 7.555 ( 6.882 3.973 -15.023) 16.995 7.902 ( -6.724 -3.882 6.209) 9.942 8.579 ( 2.558 1.477 -11.562) 11.933 9.294 ( 6.712 3.875 8.895) 11.798 9.352 ( -8.211 -4.741 -3.405) 10.074 9.577 ( 1.788 1.032 2.925) 3.580 9.978 ( 3.378 1.950 17.309) 17.743 10.291 ( 1.062 0.613 -5.464) 5.600 10.782 ( -2.845 -1.642 7.980) 8.630 10.864 ( -0.843 -0.487 2.397) 2.587 13.122 ( 1.120 0.647 12.257) 12.325 13.140 ( -10.410 -6.010 3.566) 12.538 14.122 ( 3.691 2.131 -4.684) 6.333 14.224 ( -0.090 -0.052 1.287) 1.291 14.715 ( 0.679 0.392 -6.665) 6.711 15.245 ( -2.763 -1.595 1.261) 3.430 18.289 ( -2.891 -1.669 -15.214) 15.576 18.585 ( 9.958 5.749 1.616) 11.611 ======================= Grid point 413 (125/146) ======================= q-point: ( 0.36 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 0.000 5.527 15.901) 16.834 1.737 ( 0.000 7.585 15.450) 17.211 2.398 ( 0.000 -5.030 2.002) 5.414 2.520 ( -0.000 -0.461 -6.592) 6.608 2.520 ( 0.000 4.681 3.230) 5.687 2.931 ( -0.000 -0.987 -6.985) 7.055 5.322 ( 0.000 -7.370 23.557) 24.683 5.549 ( 0.000 4.190 21.491) 21.895 6.653 ( 0.000 1.659 14.593) 14.687 7.057 ( -0.000 -5.310 -5.422) 7.589 7.152 ( -0.000 -5.309 -18.986) 19.714 7.465 ( -0.000 -12.111 -11.961) 17.022 7.757 ( -0.000 -7.126 -6.826) 9.868 8.240 ( 0.000 -8.341 -0.883) 8.388 8.632 ( -0.000 -6.637 -4.484) 8.010 8.635 ( -0.000 17.367 4.760) 18.008 8.999 ( -0.000 12.570 -7.077) 14.426 9.057 ( -0.000 3.019 -20.741) 20.959 10.272 ( 0.000 -7.983 12.841) 15.120 10.286 ( 0.000 2.187 12.281) 12.474 10.750 ( 0.000 -8.579 -1.540) 8.716 10.943 ( -0.000 3.364 -0.783) 3.454 13.653 ( 0.000 -16.092 4.746) 16.777 13.738 ( 0.000 -12.828 4.069) 13.458 14.068 ( -0.000 -1.644 -4.304) 4.607 14.190 ( -0.000 3.742 -4.024) 5.495 14.390 ( -0.000 13.075 3.460) 13.525 14.497 ( -0.000 21.819 5.587) 22.523 18.090 ( 0.000 -2.157 11.923) 12.117 19.071 ( -0.000 -3.714 -10.967) 11.578 ======================= Grid point 414 (126/146) ======================= q-point: ( 0.45 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( -4.910 8.033 14.274) 17.099 1.939 ( 3.744 3.651 12.260) 13.329 2.331 ( 1.074 -4.914 -6.575) 8.279 2.460 ( -0.643 -1.372 -5.176) 5.394 2.645 ( 3.827 5.846 3.944) 8.024 2.869 ( -1.525 -1.374 -5.322) 5.704 5.351 ( -5.641 -8.032 24.023) 25.950 5.761 ( 5.884 0.280 21.382) 22.179 6.707 ( 8.281 -16.905 2.157) 18.947 6.905 ( -6.007 -9.925 -20.853) 23.863 7.058 ( -4.461 5.714 1.945) 7.505 7.204 ( -6.485 -10.889 -14.088) 18.950 7.643 ( -1.936 1.508 -0.342) 2.478 8.187 ( 4.632 -11.270 -2.213) 12.384 8.445 ( -11.844 2.232 -2.663) 12.343 8.855 ( -3.748 1.992 -11.459) 12.220 8.933 ( 6.273 14.496 3.047) 16.086 9.213 ( 10.123 11.099 -7.624) 16.846 10.113 ( -12.088 -6.349 14.085) 19.617 10.506 ( 7.963 -0.112 9.542) 12.428 10.667 ( 1.923 -8.487 -3.053) 9.223 10.933 ( -3.701 3.862 -2.354) 5.844 13.478 ( -8.533 -11.511 5.859) 15.480 13.606 ( -5.414 -7.732 2.286) 9.711 14.051 ( 3.393 -3.808 -3.022) 5.928 14.164 ( -0.860 3.371 -6.187) 7.098 14.664 ( 10.454 9.499 4.317) 14.770 14.727 ( 3.822 16.511 2.952) 17.203 18.138 ( 0.794 -3.919 10.764) 11.483 18.925 ( -3.840 -4.896 -12.562) 14.019 ======================= Grid point 415 (127/146) ======================= q-point: ( 0.55 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( -3.243 8.048 11.112) 14.098 2.062 ( 1.482 0.334 9.768) 9.885 2.302 ( 4.086 -1.335 -5.308) 6.830 2.402 ( -0.542 -1.957 -5.163) 5.548 2.740 ( -0.041 2.189 1.122) 2.461 2.796 ( -2.452 -1.311 -2.550) 3.773 5.339 ( -5.040 -6.709 22.810) 24.305 5.966 ( 4.740 -5.743 17.317) 18.850 6.469 ( -14.364 -12.848 -15.451) 24.700 6.679 ( 1.570 -11.028 -15.403) 19.009 6.897 ( -0.074 -12.057 -5.017) 13.059 7.014 ( -6.557 2.058 -8.152) 10.663 7.740 ( -0.754 6.782 6.012) 9.094 8.147 ( -0.630 -3.277 -1.790) 3.787 8.292 ( -4.658 4.200 -1.877) 6.547 8.769 ( 5.779 -7.360 -9.060) 13.025 9.196 ( 5.514 13.955 5.925) 16.132 9.419 ( 6.867 9.717 -2.087) 12.080 10.001 ( -8.284 -1.226 14.540) 16.779 10.556 ( -1.262 -6.481 -2.125) 6.936 10.691 ( 6.206 -1.802 3.966) 7.582 10.887 ( -3.845 4.483 -3.832) 7.040 13.271 ( -10.480 -7.263 6.480) 14.302 13.483 ( -3.491 -6.731 1.584) 7.746 14.049 ( 2.937 -5.048 -1.401) 6.006 14.154 ( 2.272 0.619 -6.895) 7.286 14.818 ( -3.990 14.016 0.813) 14.595 15.001 ( 12.468 4.264 3.376) 13.602 18.196 ( 3.272 -3.439 9.231) 10.380 18.708 ( -6.728 -4.643 -14.388) 16.548 ======================= Grid point 416 (128/146) ======================= q-point: ( 0.64 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( -3.099 6.630 6.297) 9.655 2.143 ( 1.277 0.727 8.130) 8.262 2.297 ( -1.073 -3.927 -5.494) 6.837 2.380 ( 2.296 1.799 -4.226) 5.135 2.707 ( -4.603 -1.659 0.719) 4.945 2.759 ( 1.678 -1.580 4.168) 4.763 5.337 ( -8.440 -5.455 17.287) 19.996 5.888 ( -5.733 -9.361 -5.639) 12.341 6.093 ( -15.783 -0.292 -10.552) 18.988 6.543 ( 10.840 -12.501 -8.611) 18.653 6.684 ( -11.314 -6.145 -12.193) 17.732 7.035 ( 7.850 0.750 1.818) 8.093 7.689 ( -12.732 7.424 -2.044) 14.880 8.033 ( -4.112 -1.646 -3.720) 5.784 8.420 ( 6.519 3.567 0.800) 7.474 8.806 ( 16.084 -12.101 -1.591) 20.191 9.428 ( 4.030 10.762 5.798) 12.872 9.584 ( 3.223 8.921 2.159) 9.728 9.997 ( -5.993 2.491 14.337) 15.738 10.411 ( -5.622 -3.579 -8.393) 10.717 10.779 ( 2.763 -0.792 3.024) 4.172 10.862 ( -0.278 1.602 -0.336) 1.661 13.127 ( -4.888 -6.318 7.776) 11.148 13.367 ( -3.522 -10.021 2.074) 10.823 14.039 ( 1.829 -2.074 -2.367) 3.640 14.156 ( 3.398 -2.294 -4.145) 5.830 14.843 ( -7.148 12.803 -2.347) 14.850 15.201 ( 6.940 0.612 3.009) 7.589 18.308 ( 6.870 -1.263 7.376) 10.158 18.463 ( -7.264 -2.630 -15.394) 17.224 ======================= Grid point 417 (129/146) ======================= q-point: (-0.27 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( -1.284 3.844 1.916) 4.483 2.154 ( -8.065 -2.391 -2.876) 8.890 2.206 ( -0.194 1.180 2.806) 3.050 2.359 ( -3.166 0.158 -2.744) 4.192 2.637 ( 0.203 -3.099 1.537) 3.465 2.907 ( 10.029 -0.254 10.149) 14.270 5.058 ( -24.439 -3.255 1.433) 24.697 5.753 ( -13.089 2.179 -14.700) 19.803 5.913 ( 11.755 -0.211 -2.780) 12.082 6.300 ( -15.021 -4.304 -15.916) 22.304 6.633 ( 12.084 -9.614 -1.814) 15.548 7.189 ( 4.426 4.467 5.172) 8.142 7.547 ( -8.739 9.439 -7.839) 15.064 7.977 ( -2.528 -1.103 4.611) 5.373 8.449 ( 3.379 -2.613 -11.628) 12.387 9.011 ( 17.193 -10.840 5.169) 20.972 9.579 ( 1.537 4.997 2.261) 5.696 9.646 ( -10.364 9.880 -1.611) 14.409 10.005 ( 0.616 -3.578 10.041) 10.677 10.302 ( -2.010 4.806 -3.259) 6.145 10.800 ( 1.011 -2.894 2.981) 4.276 10.908 ( 0.742 1.004 6.288) 6.410 13.084 ( 0.989 -10.890 7.742) 13.398 13.223 ( -3.283 -10.527 4.702) 11.988 14.049 ( 2.628 1.511 -4.892) 5.755 14.173 ( 3.736 -2.875 -0.477) 4.739 14.814 ( -7.886 11.766 -3.507) 14.592 15.270 ( 0.286 -0.751 1.405) 1.619 18.251 ( -5.354 0.358 -14.901) 15.838 18.481 ( 9.548 1.184 4.627) 10.676 ======================= Grid point 425 (130/146) ======================= q-point: ( 0.45 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 0.000 6.947 10.872) 12.901 2.015 ( 0.000 4.001 11.096) 11.795 2.218 ( -0.000 -5.724 -7.093) 9.115 2.413 ( -0.000 -1.597 -6.439) 6.634 2.698 ( -0.000 7.498 2.333) 7.853 2.839 ( -0.000 -1.338 -4.036) 4.252 5.479 ( 0.000 -10.654 26.304) 28.380 5.821 ( 0.000 -5.033 20.254) 20.870 6.468 ( 0.000 -20.985 5.066) 21.588 6.680 ( -0.000 -15.322 -23.867) 28.361 7.050 ( -0.000 -13.969 -11.292) 17.962 7.217 ( -0.000 11.470 -5.741) 12.827 7.686 ( 0.000 3.900 7.290) 8.268 7.988 ( 0.000 -12.462 -3.285) 12.887 8.564 ( 0.000 -4.723 -1.487) 4.951 8.911 ( -0.000 8.765 -13.406) 16.017 8.947 ( -0.000 9.852 2.707) 10.218 9.245 ( -0.000 20.751 -2.758) 20.934 10.221 ( 0.000 -14.953 14.121) 20.567 10.479 ( 0.000 0.405 4.429) 4.448 10.568 ( -0.000 -1.982 -1.672) 2.593 10.976 ( -0.000 3.063 -3.298) 4.501 13.503 ( 0.000 -8.369 7.181) 11.028 13.553 ( 0.000 -9.126 -1.200) 9.204 13.977 ( -0.000 -1.835 -4.421) 4.787 14.218 ( -0.000 3.967 -3.288) 5.153 14.598 ( -0.000 5.519 1.638) 5.757 14.919 ( -0.000 16.580 3.923) 17.038 18.150 ( 0.000 -7.306 11.632) 13.736 18.829 ( -0.000 -5.361 -12.801) 13.878 ======================= Grid point 426 (131/146) ======================= q-point: ( 0.55 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( -1.872 4.715 8.416) 9.826 2.091 ( -0.114 -1.228 5.369) 5.509 2.188 ( 3.469 0.290 -2.076) 4.053 2.357 ( -0.115 -1.416 -5.439) 5.621 2.773 ( -0.805 3.104 -0.769) 3.298 2.800 ( -0.414 1.601 -2.434) 2.942 5.495 ( -4.488 -11.778 26.016) 28.908 5.907 ( 4.920 -12.625 16.866) 21.635 6.332 ( -3.674 -16.770 -18.732) 25.409 6.450 ( 9.360 -12.002 1.622) 15.307 6.777 ( -7.822 -12.521 -9.567) 17.593 7.168 ( -9.591 6.529 -10.952) 15.955 7.788 ( 2.736 0.681 7.817) 8.310 8.004 ( 10.994 -3.131 -1.123) 11.486 8.437 ( -5.602 -6.131 -0.212) 8.308 8.723 ( -14.394 6.627 -9.066) 18.256 9.233 ( 10.872 11.381 3.762) 16.183 9.438 ( 2.885 16.976 -3.225) 17.519 10.144 ( -2.969 -9.705 14.422) 17.635 10.448 ( 2.562 -5.598 -7.165) 9.447 10.652 ( 2.876 3.371 6.166) 7.593 10.954 ( -3.095 3.618 -4.988) 6.896 13.401 ( -7.258 -6.630 5.095) 11.072 13.463 ( -3.161 -6.755 -1.036) 7.529 13.961 ( 2.666 -2.410 -1.392) 3.854 14.150 ( -5.566 2.884 -5.082) 8.070 14.797 ( 14.921 1.547 2.189) 15.160 15.048 ( -3.380 13.057 1.870) 13.617 18.166 ( 2.060 -7.829 11.585) 14.133 18.667 ( -4.090 -4.183 -13.207) 14.445 ======================= Grid point 427 (132/146) ======================= q-point: ( 0.64 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( -4.854 5.490 6.971) 10.114 2.119 ( 5.703 -3.319 0.621) 6.628 2.240 ( 1.263 0.588 1.743) 2.231 2.332 ( 1.728 1.388 -4.829) 5.313 2.733 ( -0.459 -3.777 1.816) 4.216 2.784 ( -4.770 2.385 -3.410) 6.330 5.494 ( -2.658 -8.810 22.519) 24.327 5.850 ( -6.320 -14.627 -5.856) 16.976 6.106 ( 7.073 -11.230 -0.197) 13.273 6.330 ( -12.196 -2.752 -16.015) 20.317 6.736 ( 16.410 -11.735 9.581) 22.334 6.938 ( -16.289 6.244 -10.539) 20.381 7.874 ( 0.978 -1.911 8.207) 8.483 8.063 ( -1.713 0.367 -10.728) 10.870 8.401 ( 6.544 -1.220 5.822) 8.844 8.525 ( -6.696 0.477 -6.839) 9.583 9.493 ( 5.495 8.235 7.221) 12.253 9.597 ( 4.042 10.767 -3.225) 11.945 10.163 ( -0.224 -1.511 12.840) 12.931 10.377 ( -1.138 -2.907 -8.757) 9.297 10.757 ( 3.973 -0.089 6.236) 7.395 10.888 ( -4.292 4.007 -6.819) 8.999 13.232 ( -9.769 -7.261 5.878) 13.517 13.313 ( -3.928 -10.075 -2.723) 11.151 13.994 ( 2.880 -1.273 2.460) 3.996 14.083 ( -0.810 1.667 -6.434) 6.696 15.039 ( 7.998 2.207 3.458) 8.989 15.088 ( -1.574 8.158 -1.609) 8.463 18.233 ( 5.453 -5.766 10.812) 13.412 18.468 ( -6.772 -1.121 -13.219) 14.895 ======================= Grid point 428 (133/146) ======================= q-point: ( 0.73 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( -6.264 3.344 3.336) 7.845 2.139 ( 1.331 -4.057 -4.192) 5.984 2.286 ( -2.359 4.221 2.030) 5.244 2.359 ( 3.125 1.978 -1.864) 4.142 2.656 ( -7.043 -2.522 -2.175) 7.791 2.777 ( 8.577 -5.658 6.635) 12.231 5.415 ( -17.746 0.319 4.696) 18.360 5.673 ( 7.842 -5.985 -5.540) 11.314 5.967 ( -15.817 3.505 -11.051) 19.611 6.221 ( 10.008 -14.588 3.041) 17.951 6.634 ( -17.760 11.044 -8.050) 22.409 7.010 ( 18.399 -9.154 6.844) 21.660 7.808 ( -13.856 6.675 -0.676) 15.395 8.011 ( 3.567 -1.126 -1.003) 3.873 8.374 ( -6.904 3.366 -5.481) 9.435 8.651 ( 19.721 -7.946 3.713) 21.584 9.635 ( -1.145 5.671 1.959) 6.109 9.721 ( 5.334 3.115 -1.117) 6.277 10.149 ( -12.079 2.409 0.763) 12.340 10.310 ( 3.640 -2.389 0.811) 4.428 10.808 ( -2.828 3.298 -2.555) 5.040 10.890 ( 6.011 -1.409 5.881) 8.527 13.055 ( -6.325 -10.756 4.048) 13.118 13.138 ( -1.080 -15.128 0.488) 15.175 14.033 ( -0.569 3.447 -2.136) 4.095 14.088 ( 4.298 -0.549 -0.297) 4.343 15.044 ( -8.325 10.524 -1.659) 13.521 15.215 ( 6.928 -1.355 1.387) 7.195 18.281 ( -7.154 3.044 -12.224) 14.487 18.369 ( 8.460 -2.718 8.408) 12.233 ======================= Grid point 437 (134/146) ======================= q-point: ( 0.55 0.55 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( -0.000 -4.911 -3.381) 5.963 2.160 ( 0.000 -1.197 7.687) 7.780 2.209 ( 0.000 5.534 4.868) 7.370 2.312 ( -0.000 -1.043 -5.176) 5.280 2.774 ( -0.000 -2.426 -1.517) 2.861 2.842 ( -0.000 9.175 -3.909) 9.973 5.549 ( 0.000 -19.257 23.668) 30.513 5.827 ( 0.000 -16.841 14.284) 22.082 6.093 ( -0.000 -11.313 -24.082) 26.607 6.290 ( 0.000 -13.900 17.442) 22.303 6.743 ( 0.000 -7.750 -1.592) 7.911 7.196 ( -0.000 6.595 -16.628) 17.888 7.729 ( 0.000 -11.653 -4.557) 12.513 7.936 ( 0.000 5.850 7.601) 9.592 8.389 ( 0.000 -8.620 2.053) 8.861 9.038 ( -0.000 15.701 -7.912) 17.581 9.152 ( 0.000 8.369 4.722) 9.609 9.551 ( -0.000 13.841 -3.398) 14.252 10.132 ( 0.000 -13.714 15.628) 20.792 10.324 ( -0.000 -2.978 -10.143) 10.571 10.724 ( 0.000 6.961 3.570) 7.823 10.975 ( -0.000 2.747 -5.358) 6.021 13.384 ( -0.000 -4.064 -5.997) 7.245 13.483 ( 0.000 -4.511 4.603) 6.445 13.917 ( 0.000 -1.433 1.575) 2.129 14.239 ( -0.000 2.263 -2.705) 3.527 14.647 ( 0.000 -0.485 0.431) 0.649 15.188 ( -0.000 8.672 1.656) 8.829 18.146 ( 0.000 -9.146 13.106) 15.982 18.591 ( -0.000 -2.245 -11.837) 12.048 ======================= Grid point 438 (135/146) ======================= q-point: ( 0.64 0.55 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 6.849 -3.235 -3.029) 8.158 2.167 ( -2.138 -1.976 6.304) 6.944 2.264 ( -0.278 0.088 -0.153) 0.329 2.302 ( 1.410 3.048 0.570) 3.406 2.720 ( -1.864 -4.030 -0.826) 4.516 2.867 ( -3.477 7.600 -6.510) 10.594 5.477 ( 2.434 -22.906 13.007) 26.453 5.775 ( -0.936 -12.008 7.038) 13.950 5.901 ( 2.726 -7.185 -6.121) 9.824 6.369 ( 9.004 -13.669 15.209) 22.343 6.563 ( -13.053 0.063 -2.527) 13.295 7.154 ( -4.726 7.609 -9.933) 13.376 7.678 ( 11.428 -11.568 -1.507) 16.330 8.021 ( 1.340 1.409 -0.778) 2.094 8.343 ( -1.410 -4.275 6.809) 8.163 8.857 ( -20.421 13.079 -4.527) 24.669 9.456 ( 11.639 7.478 3.333) 14.230 9.636 ( 1.836 8.063 -3.485) 8.973 10.130 ( 2.245 -9.135 8.822) 12.897 10.294 ( 4.672 -0.005 -6.577) 8.067 10.776 ( -1.798 3.425 2.007) 4.357 10.947 ( -2.107 3.562 -6.619) 7.807 13.261 ( -5.436 -5.567 -5.633) 9.606 13.385 ( -8.589 -5.708 0.535) 10.327 13.954 ( 2.517 -0.202 4.610) 5.256 14.146 ( -7.070 2.290 -2.580) 7.867 14.810 ( 15.754 -1.502 1.403) 15.887 15.233 ( -2.976 5.808 -0.073) 6.526 18.178 ( 3.134 -7.550 13.683) 15.939 18.482 ( -3.990 1.367 -10.296) 11.127 ======================= Grid point 449 (136/146) ======================= q-point: (-0.36 -0.36 -0.73) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( -0.000 0.078 -2.571) 2.572 2.177 ( 0.000 -6.331 6.035) 8.747 2.236 ( -0.000 -0.749 -5.068) 5.123 2.334 ( 0.000 0.179 4.582) 4.585 2.694 ( -0.000 -3.043 -2.290) 3.809 2.929 ( -0.000 9.450 -9.421) 13.344 5.236 ( 0.000 -29.427 1.945) 29.491 5.702 ( 0.000 -14.491 14.496) 20.497 5.870 ( -0.000 7.032 -2.701) 7.533 6.282 ( 0.000 -15.170 20.134) 25.210 6.759 ( 0.000 0.439 9.777) 9.786 7.114 ( -0.000 7.073 -14.644) 16.263 7.471 ( 0.000 -8.751 -0.701) 8.779 8.023 ( -0.000 -0.091 -1.615) 1.617 8.398 ( 0.000 0.078 10.069) 10.069 9.207 ( -0.000 13.171 -8.353) 15.597 9.343 ( 0.000 2.412 7.398) 7.781 9.619 ( -0.000 0.743 -5.118) 5.171 10.147 ( -0.000 0.637 -14.776) 14.790 10.167 ( 0.000 -3.132 13.588) 13.944 10.851 ( -0.000 4.252 -0.362) 4.268 10.923 ( -0.000 0.267 -8.061) 8.065 13.249 ( -0.000 -0.045 -9.782) 9.783 13.379 ( 0.000 -8.987 -1.806) 9.166 13.985 ( 0.000 1.637 7.386) 7.565 14.236 ( -0.000 0.825 -1.855) 2.031 14.646 ( 0.000 -0.572 2.917) 2.973 15.283 ( -0.000 1.261 -0.620) 1.405 18.179 ( 0.000 -6.568 15.404) 16.745 18.486 ( -0.000 4.853 -7.320) 8.783 ======================= Grid point 534 (137/146) ======================= q-point: ( 0.36 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 0.000 -0.000 16.648) 16.648 1.709 ( 0.000 -0.000 16.648) 16.648 2.451 ( -0.000 0.000 -8.730) 8.730 2.451 ( -0.000 0.000 -8.730) 8.730 2.526 ( 0.000 -0.000 11.853) 11.853 2.894 ( -0.000 0.000 -6.935) 6.935 5.598 ( 0.000 -0.000 24.692) 24.692 5.598 ( 0.000 -0.000 24.692) 24.692 6.731 ( 0.000 -0.000 21.886) 21.886 7.038 ( -0.000 0.000 -20.236) 20.236 7.038 ( -0.000 0.000 -20.236) 20.236 7.547 ( -0.000 0.000 -7.903) 7.903 7.864 ( -0.000 0.000 -0.369) 0.369 8.390 ( 0.000 -0.000 3.449) 3.449 8.390 ( 0.000 -0.000 3.449) 3.449 8.757 ( -0.000 0.000 -7.575) 7.575 8.757 ( -0.000 0.000 -7.575) 7.575 8.837 ( -0.000 0.000 -25.839) 25.839 10.391 ( 0.000 -0.000 12.776) 12.776 10.391 ( 0.000 -0.000 12.776) 12.776 10.864 ( -0.000 0.000 -2.318) 2.318 10.864 ( -0.000 0.000 -2.318) 2.318 13.927 ( 0.000 -0.000 2.258) 2.258 13.927 ( 0.000 -0.000 2.258) 2.258 14.127 ( -0.000 0.000 -4.145) 4.145 14.127 ( -0.000 0.000 -4.145) 4.145 14.182 ( 0.000 -0.000 6.479) 6.479 14.227 ( 0.000 -0.000 6.579) 6.579 18.199 ( 0.000 -0.000 14.728) 14.728 19.036 ( -0.000 0.000 -11.763) 11.763 ======================= Grid point 535 (138/146) ======================= q-point: ( 0.45 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( -2.956 -1.706 16.294) 16.648 1.948 ( 6.289 3.631 12.992) 14.884 2.338 ( -2.280 -1.316 -9.703) 10.054 2.424 ( 0.785 0.453 -8.240) 8.290 2.620 ( 2.876 1.660 7.463) 8.168 2.847 ( -0.630 -0.363 -5.767) 5.813 5.629 ( -7.500 -4.330 26.154) 27.551 5.867 ( 5.479 3.163 24.412) 25.219 6.840 ( -2.991 -1.727 -19.878) 20.176 6.902 ( -0.908 -0.524 -18.615) 18.645 6.927 ( 1.774 1.024 10.740) 10.934 7.363 ( -10.718 -6.188 -8.070) 14.775 7.713 ( -9.575 -5.528 5.436) 12.320 8.361 ( -4.641 -2.679 3.228) 6.256 8.406 ( -5.301 -3.060 -8.008) 10.079 8.663 ( 4.389 2.534 -5.584) 7.541 8.767 ( 9.032 5.214 -7.675) 12.949 8.975 ( 14.383 8.304 -9.902) 19.336 10.311 ( -10.814 -6.244 13.389) 18.309 10.563 ( 4.786 2.763 10.785) 12.119 10.782 ( -2.209 -1.275 -2.888) 3.853 10.856 ( -1.905 -1.100 -4.568) 5.070 13.738 ( -10.317 -5.956 3.121) 12.315 13.740 ( -15.657 -9.039 4.002) 18.517 14.067 ( 0.563 0.325 -5.889) 5.925 14.110 ( 2.605 1.504 -2.253) 3.759 14.448 ( 9.937 5.737 3.429) 11.976 14.532 ( 18.167 10.489 3.742) 21.308 18.269 ( -1.990 -1.149 14.223) 14.408 18.914 ( -4.101 -2.367 -13.147) 13.973 ======================= Grid point 536 (139/146) ======================= q-point: ( 0.55 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( -0.979 -0.565 13.350) 13.398 2.107 ( 2.171 1.254 9.669) 9.989 2.267 ( 1.532 0.884 -7.472) 7.678 2.381 ( -0.153 -0.088 -7.729) 7.731 2.722 ( 2.571 1.484 3.525) 4.608 2.796 ( -1.189 -0.687 -3.532) 3.790 5.611 ( -9.383 -5.417 26.430) 28.565 6.118 ( 2.924 1.688 19.892) 20.177 6.518 ( -12.981 -7.495 -24.878) 29.044 6.720 ( -4.436 -2.561 -20.556) 21.184 6.929 ( -4.702 -2.715 -1.777) 5.713 7.092 ( -9.154 -5.285 -4.277) 11.402 7.705 ( 0.419 0.242 11.701) 11.711 8.199 ( -5.995 -3.461 -11.846) 13.721 8.272 ( -2.979 -1.720 7.417) 8.175 8.776 ( 7.113 4.107 -4.189) 9.221 8.973 ( 11.282 6.514 -0.740) 13.049 9.240 ( 13.829 7.984 -3.446) 16.336 10.159 ( -10.286 -5.939 13.737) 18.159 10.652 ( -4.441 -2.564 0.205) 5.132 10.748 ( 0.854 0.493 -2.795) 2.964 10.785 ( 1.213 0.701 -0.336) 1.441 13.445 ( -13.415 -7.745 4.319) 16.082 13.588 ( -5.775 -3.334 2.480) 7.115 14.051 ( 1.248 0.721 -7.040) 7.186 14.159 ( 2.602 1.502 -0.712) 3.088 14.618 ( 4.645 2.682 0.602) 5.398 14.911 ( 14.639 8.452 3.574) 17.277 18.310 ( -1.727 -0.997 12.623) 12.780 18.699 ( -7.399 -4.272 -14.879) 17.158 ======================= Grid point 537 (140/146) ======================= q-point: ( 0.64 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( -0.947 -0.547 7.923) 7.998 2.185 ( 0.552 0.319 7.175) 7.203 2.308 ( 4.636 2.677 -4.680) 7.111 2.312 ( -2.253 -1.301 -6.930) 7.402 2.745 ( -2.026 -1.170 1.739) 2.915 2.782 ( 1.608 0.928 2.052) 2.767 5.579 ( -10.093 -5.827 22.965) 25.753 6.020 ( -16.881 -9.746 -19.503) 27.574 6.067 ( -12.555 -7.249 -6.072) 15.717 6.567 ( -2.443 -1.411 -11.858) 12.189 6.822 ( -1.163 -0.671 -9.149) 9.247 6.960 ( -1.118 -0.646 4.957) 5.123 7.655 ( -8.856 -5.113 2.711) 10.579 8.052 ( -2.256 -1.303 -5.395) 5.991 8.374 ( 4.342 2.507 5.366) 7.344 8.928 ( 9.736 5.621 1.541) 11.348 9.205 ( 10.376 5.991 -0.836) 12.011 9.488 ( 9.121 5.266 2.651) 10.861 10.089 ( -4.372 -2.524 14.415) 15.274 10.424 ( -10.096 -5.829 -13.039) 17.491 10.779 ( 3.318 1.916 -1.949) 4.299 10.860 ( 1.729 0.998 5.973) 6.298 13.262 ( -6.631 -3.828 6.637) 10.133 13.498 ( -4.835 -2.791 1.918) 5.903 14.020 ( 0.221 0.128 -7.297) 7.301 14.204 ( 1.589 0.918 0.740) 1.979 14.665 ( 0.643 0.371 -1.749) 1.900 15.176 ( 8.078 4.664 2.668) 9.702 18.373 ( 0.993 0.573 10.464) 10.527 18.431 ( -8.094 -4.673 -15.940) 18.478 ======================= Grid point 546 (141/146) ======================= q-point: ( 0.45 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 0.000 1.943 14.179) 14.311 2.007 ( 0.000 4.994 13.018) 13.943 2.256 ( -0.000 -4.513 -11.154) 12.032 2.368 ( -0.000 1.259 -9.139) 9.225 2.655 ( 0.000 1.437 6.191) 6.356 2.817 ( -0.000 0.225 -5.037) 5.042 5.812 ( 0.000 -7.187 27.234) 28.166 5.997 ( 0.000 1.654 24.901) 24.956 6.692 ( -0.000 -5.540 -27.257) 27.814 6.726 ( -0.000 -6.635 -13.215) 14.788 7.043 ( 0.000 4.534 8.413) 9.557 7.288 ( -0.000 -15.101 -7.765) 16.980 7.785 ( 0.000 -7.365 10.888) 13.145 8.202 ( 0.000 -13.710 -5.350) 14.716 8.561 ( -0.000 2.281 -3.094) 3.844 8.665 ( -0.000 6.114 -17.455) 18.495 8.715 ( -0.000 16.722 3.536) 17.091 8.874 ( -0.000 15.330 -5.592) 16.318 10.511 ( 0.000 0.040 10.807) 10.807 10.516 ( 0.000 -6.764 12.242) 13.987 10.684 ( -0.000 -9.763 -5.476) 11.193 10.888 ( -0.000 3.707 -5.048) 6.263 13.742 ( 0.000 -13.705 4.215) 14.339 13.791 ( 0.000 -15.232 1.605) 15.317 13.988 ( -0.000 -2.580 -3.474) 4.327 14.120 ( -0.000 4.180 -3.043) 5.171 14.452 ( -0.000 11.644 2.733) 11.961 14.576 ( -0.000 21.431 2.304) 21.555 18.351 ( 0.000 -4.676 14.939) 15.654 18.834 ( -0.000 -3.970 -13.789) 14.349 ======================= Grid point 547 (142/146) ======================= q-point: ( 0.55 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( -4.417 4.101 12.579) 13.949 2.137 ( 1.956 -0.631 3.232) 3.830 2.174 ( 2.837 -0.376 -3.748) 4.715 2.325 ( 0.407 0.485 -8.330) 8.354 2.722 ( 2.033 1.674 3.553) 4.423 2.786 ( -0.744 0.396 -3.556) 3.654 5.856 ( -6.777 -8.460 28.260) 30.267 6.185 ( 3.969 -3.460 21.916) 22.539 6.411 ( -3.991 -9.268 -27.960) 29.726 6.582 ( -1.778 -5.597 -16.281) 17.308 7.003 ( -5.972 -8.640 0.720) 10.527 7.078 ( -5.266 -8.009 -5.165) 10.888 7.828 ( -0.521 1.467 15.712) 15.789 8.094 ( 3.743 -8.123 -9.705) 13.197 8.443 ( -12.183 4.065 3.982) 13.447 8.603 ( 3.421 -0.678 -12.184) 12.673 9.007 ( 7.774 16.813 3.869) 18.923 9.091 ( 10.789 14.968 -5.246) 19.182 10.369 ( -11.217 -5.492 12.165) 17.435 10.559 ( 1.746 -10.766 -7.390) 13.174 10.696 ( 6.760 -1.411 8.880) 11.250 10.847 ( -4.328 4.247 -6.497) 8.887 13.578 ( -8.395 -9.507 4.234) 13.371 13.625 ( -4.494 -10.379 -0.543) 11.323 14.014 ( 6.114 -4.337 -0.258) 7.501 14.055 ( -4.808 3.676 -4.460) 7.518 14.734 ( 12.382 8.954 2.681) 15.514 14.759 ( 1.579 16.258 0.182) 16.336 18.383 ( -0.779 -6.164 14.338) 15.627 18.664 ( -4.749 -4.755 -14.602) 16.074 ======================= Grid point 548 (143/146) ======================= q-point: ( 0.64 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( -6.147 4.794 8.270) 11.364 2.162 ( 6.862 -2.160 -4.688) 8.586 2.242 ( 0.951 1.286 4.761) 5.022 2.283 ( 0.125 0.293 -6.672) 6.680 2.763 ( -0.316 -0.249 0.803) 0.898 2.772 ( 0.952 0.365 0.211) 1.041 5.823 ( -9.158 -9.177 26.350) 29.366 5.999 ( -10.472 -12.342 -23.391) 28.445 6.214 ( -15.023 -2.199 -8.207) 17.259 6.427 ( 8.659 -10.663 -0.121) 13.736 6.796 ( -14.722 -3.322 -7.263) 16.749 6.984 ( 6.705 -5.424 5.581) 10.273 7.862 ( -11.188 5.068 4.023) 12.924 8.023 ( 0.427 -0.929 -6.704) 6.782 8.405 ( -2.452 0.701 7.339) 7.770 8.628 ( 14.591 -9.765 -3.322) 17.868 9.269 ( 3.316 18.705 0.828) 19.015 9.390 ( 12.870 9.485 0.537) 15.996 10.258 ( -7.634 -1.301 11.610) 13.956 10.409 ( -3.439 -7.834 -11.395) 14.250 10.764 ( -2.438 3.658 -3.438) 5.581 10.842 ( 5.219 -1.265 4.688) 7.129 13.378 ( -9.490 -5.701 4.498) 11.950 13.493 ( -1.029 -9.220 -1.035) 9.335 13.994 ( -2.097 1.844 -4.459) 5.262 14.084 ( 6.720 -5.343 1.136) 8.660 14.823 ( -7.133 14.828 -0.518) 16.463 15.050 ( 13.836 2.885 1.473) 14.210 18.413 ( 0.540 -5.154 12.586) 13.611 18.425 ( -7.801 -3.791 -14.476) 16.876 ======================= Grid point 558 (144/146) ======================= q-point: ( 0.55 0.55 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( -0.000 -4.519 -7.028) 8.356 2.125 ( 0.000 5.650 5.145) 7.642 2.208 ( 0.000 1.289 8.581) 8.677 2.278 ( -0.000 0.810 -6.915) 6.962 2.741 ( 0.000 2.029 2.359) 3.112 2.779 ( -0.000 0.668 -2.642) 2.725 6.001 ( 0.000 -11.725 27.228) 29.645 6.152 ( -0.000 -12.391 -28.480) 31.059 6.206 ( 0.000 -11.847 17.268) 20.941 6.510 ( -0.000 -1.678 -2.350) 2.888 6.932 ( 0.000 -13.704 -2.613) 13.951 7.057 ( -0.000 -2.356 -3.928) 4.580 7.893 ( -0.000 -9.341 -7.158) 11.768 7.943 ( 0.000 0.456 15.075) 15.082 8.475 ( -0.000 -2.197 -10.590) 10.816 8.730 ( -0.000 11.761 -1.853) 11.906 8.961 ( -0.000 12.458 0.057) 12.458 9.216 ( -0.000 19.888 -0.375) 19.892 10.384 ( -0.000 -10.237 -9.628) 14.053 10.491 ( 0.000 -12.545 13.019) 18.080 10.661 ( 0.000 3.179 6.154) 6.926 10.880 ( -0.000 3.698 -6.308) 7.312 13.513 ( 0.000 -12.978 -2.815) 13.280 13.602 ( 0.000 -6.800 2.102) 7.117 13.947 ( 0.000 -0.497 2.269) 2.323 14.169 ( -0.000 3.721 -1.698) 4.091 14.620 ( -0.000 4.372 0.548) 4.406 14.952 ( -0.000 17.110 -0.407) 17.114 18.410 ( 0.000 -9.009 14.995) 17.494 18.569 ( -0.000 -4.242 -14.060) 14.686 ======================= Grid point 668 (145/146) ======================= q-point: ( 0.45 0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 0.000 -0.000 14.273) 14.273 2.003 ( 0.000 -0.000 14.273) 14.273 2.253 ( -0.000 0.000 -11.864) 11.864 2.253 ( -0.000 0.000 -11.864) 11.864 2.684 ( 0.000 -0.000 5.772) 5.772 2.781 ( -0.000 0.000 -5.102) 5.102 6.094 ( 0.000 -0.000 26.795) 26.795 6.094 ( 0.000 -0.000 26.795) 26.795 6.597 ( -0.000 0.000 -25.359) 25.359 6.597 ( -0.000 0.000 -25.359) 25.359 7.129 ( 0.000 -0.000 17.884) 17.884 7.384 ( -0.000 0.000 -9.825) 9.825 7.969 ( 0.000 -0.000 12.630) 12.630 8.342 ( -0.000 0.000 -24.689) 24.689 8.484 ( 0.000 -0.000 6.143) 6.143 8.484 ( 0.000 -0.000 6.143) 6.143 8.615 ( -0.000 0.000 -7.320) 7.320 8.615 ( -0.000 0.000 -7.320) 7.320 10.616 ( 0.000 -0.000 10.465) 10.465 10.616 ( 0.000 -0.000 10.465) 10.465 10.780 ( -0.000 0.000 -6.553) 6.553 10.780 ( -0.000 0.000 -6.553) 6.553 13.980 ( 0.000 -0.000 3.231) 3.231 13.980 ( 0.000 -0.000 3.231) 3.231 14.049 ( -0.000 0.000 -3.945) 3.945 14.049 ( -0.000 0.000 -3.945) 3.945 14.279 ( 0.000 -0.000 3.401) 3.401 14.302 ( 0.000 -0.000 1.237) 1.237 18.493 ( 0.000 -0.000 15.704) 15.704 18.784 ( -0.000 0.000 -14.475) 14.475 ======================= Grid point 669 (146/146) ======================= q-point: ( 0.55 0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( -3.611 -2.085 13.853) 14.467 2.129 ( -0.460 -0.266 -12.032) 12.044 2.175 ( 3.359 1.939 10.829) 11.503 2.237 ( 2.473 1.428 -10.872) 11.240 2.730 ( 1.260 0.727 4.553) 4.780 2.752 ( 0.125 0.072 -4.538) 4.540 6.155 ( -6.923 -3.997 28.338) 29.444 6.334 ( 2.169 1.252 22.582) 22.721 6.341 ( -5.468 -3.157 -27.596) 28.309 6.481 ( 1.077 0.622 -23.187) 23.221 7.141 ( -8.431 -4.868 8.443) 12.886 7.214 ( -8.101 -4.677 -8.192) 12.434 7.960 ( -6.540 -3.776 17.400) 18.968 8.111 ( -4.836 -2.792 -20.011) 20.776 8.435 ( -3.161 -1.825 5.394) 6.513 8.579 ( 6.161 3.557 -2.595) 7.572 8.726 ( 10.572 6.104 2.023) 12.374 8.851 ( 17.202 9.932 -3.850) 20.233 10.535 ( -9.722 -5.613 9.868) 14.947 10.686 ( -1.028 -0.593 -7.105) 7.203 10.718 ( -3.840 -2.217 -6.588) 7.941 10.759 ( 3.681 2.125 6.231) 7.543 13.782 ( -10.960 -6.328 0.745) 12.678 13.794 ( -15.182 -8.766 1.392) 17.586 13.974 ( -0.976 -0.563 -2.768) 2.988 14.087 ( 3.722 2.149 0.195) 4.302 14.481 ( 9.307 5.374 -0.037) 10.747 14.583 ( 18.330 10.583 1.375) 21.210 18.554 ( -3.188 -1.841 15.212) 15.651 18.641 ( -4.542 -2.622 -15.122) 16.006 =================== 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 3/39930 10.0 1842.332 1842.332 2267.506 0.000 -0.000 -0.000 3/39930 20.0 431.412 431.412 501.472 0.000 -0.000 -0.000 3/39930 30.0 232.184 232.184 258.022 0.000 -0.000 -0.000 3/39930 40.0 135.283 135.283 145.854 0.000 -0.000 -0.000 3/39930 50.0 82.006 82.006 87.107 0.000 -0.000 -0.000 3/39930 60.0 52.971 52.971 55.978 0.000 -0.000 -0.000 3/39930 70.0 36.681 36.681 38.749 0.000 -0.000 -0.000 3/39930 80.0 27.010 27.010 28.587 0.000 -0.000 -0.000 3/39930 90.0 20.910 20.910 22.194 0.000 -0.000 -0.000 3/39930 100.0 16.842 16.842 17.935 0.000 -0.000 -0.000 3/39930 110.0 13.997 13.997 14.955 0.000 -0.000 -0.000 3/39930 120.0 11.926 11.926 12.782 0.000 -0.000 -0.000 3/39930 130.0 10.366 10.366 11.142 0.000 -0.000 -0.000 3/39930 140.0 9.157 9.157 9.869 0.000 -0.000 -0.000 3/39930 150.0 8.197 8.197 8.856 0.000 -0.000 -0.000 3/39930 160.0 7.419 7.419 8.032 0.000 -0.000 -0.000 3/39930 170.0 6.777 6.777 7.351 0.000 -0.000 -0.000 3/39930 180.0 6.239 6.239 6.779 0.000 -0.000 -0.000 3/39930 190.0 5.782 5.782 6.292 0.000 -0.000 -0.000 3/39930 200.0 5.390 5.390 5.872 0.000 -0.000 -0.000 3/39930 210.0 5.049 5.049 5.507 0.000 -0.000 -0.000 3/39930 220.0 4.750 4.750 5.187 0.000 -0.000 -0.000 3/39930 230.0 4.486 4.486 4.903 0.000 -0.000 -0.000 3/39930 240.0 4.251 4.251 4.650 0.000 -0.000 -0.000 3/39930 250.0 4.040 4.040 4.423 0.000 -0.000 -0.000 3/39930 260.0 3.851 3.851 4.218 0.000 -0.000 -0.000 3/39930 270.0 3.679 3.679 4.033 0.000 -0.000 -0.000 3/39930 280.0 3.522 3.522 3.863 0.000 -0.000 -0.000 3/39930 290.0 3.379 3.379 3.708 0.000 -0.000 -0.000 3/39930 300.0 3.247 3.247 3.565 0.000 -0.000 -0.000 3/39930 310.0 3.126 3.126 3.434 0.000 -0.000 -0.000 3/39930 320.0 3.014 3.014 3.312 0.000 -0.000 -0.000 3/39930 330.0 2.910 2.910 3.198 0.000 -0.000 -0.000 3/39930 340.0 2.813 2.813 3.093 0.000 -0.000 -0.000 3/39930 350.0 2.723 2.723 2.995 0.000 -0.000 -0.000 3/39930 360.0 2.638 2.638 2.903 0.000 -0.000 -0.000 3/39930 370.0 2.559 2.559 2.816 0.000 -0.000 -0.000 3/39930 380.0 2.485 2.485 2.735 0.000 -0.000 -0.000 3/39930 390.0 2.415 2.415 2.658 0.000 -0.000 -0.000 3/39930 400.0 2.349 2.349 2.586 0.000 -0.000 -0.000 3/39930 410.0 2.286 2.286 2.518 0.000 -0.000 -0.000 3/39930 420.0 2.227 2.227 2.453 0.000 -0.000 -0.000 3/39930 430.0 2.171 2.171 2.392 0.000 -0.000 -0.000 3/39930 440.0 2.118 2.118 2.334 0.000 -0.000 -0.000 3/39930 450.0 2.067 2.067 2.278 0.000 -0.000 -0.000 3/39930 460.0 2.019 2.019 2.226 0.000 -0.000 -0.000 3/39930 470.0 1.973 1.973 2.175 0.000 -0.000 -0.000 3/39930 480.0 1.929 1.929 2.127 0.000 -0.000 -0.000 3/39930 490.0 1.888 1.888 2.081 0.000 -0.000 -0.000 3/39930 500.0 1.847 1.847 2.037 0.000 -0.000 -0.000 3/39930 510.0 1.809 1.809 1.995 0.000 -0.000 -0.000 3/39930 520.0 1.772 1.772 1.955 0.000 -0.000 -0.000 3/39930 530.0 1.737 1.737 1.916 0.000 -0.000 -0.000 3/39930 540.0 1.703 1.703 1.879 0.000 -0.000 -0.000 3/39930 550.0 1.671 1.671 1.844 0.000 -0.000 -0.000 3/39930 560.0 1.640 1.640 1.809 0.000 -0.000 -0.000 3/39930 570.0 1.609 1.609 1.776 0.000 -0.000 -0.000 3/39930 580.0 1.580 1.580 1.744 0.000 -0.000 -0.000 3/39930 590.0 1.553 1.553 1.714 0.000 -0.000 -0.000 3/39930 600.0 1.526 1.526 1.684 0.000 -0.000 -0.000 3/39930 610.0 1.500 1.500 1.655 0.000 -0.000 -0.000 3/39930 620.0 1.474 1.474 1.628 0.000 -0.000 -0.000 3/39930 630.0 1.450 1.450 1.601 0.000 -0.000 -0.000 3/39930 640.0 1.427 1.427 1.575 0.000 -0.000 -0.000 3/39930 650.0 1.404 1.404 1.550 0.000 -0.000 -0.000 3/39930 660.0 1.382 1.382 1.526 0.000 -0.000 -0.000 3/39930 670.0 1.361 1.361 1.502 0.000 -0.000 -0.000 3/39930 680.0 1.340 1.340 1.480 0.000 -0.000 -0.000 3/39930 690.0 1.320 1.320 1.458 0.000 -0.000 -0.000 3/39930 700.0 1.300 1.300 1.436 0.000 -0.000 -0.000 3/39930 710.0 1.282 1.282 1.415 0.000 -0.000 -0.000 3/39930 720.0 1.263 1.263 1.395 0.000 -0.000 -0.000 3/39930 730.0 1.246 1.246 1.376 0.000 -0.000 -0.000 3/39930 740.0 1.228 1.228 1.357 0.000 -0.000 -0.000 3/39930 750.0 1.211 1.211 1.338 0.000 -0.000 -0.000 3/39930 760.0 1.195 1.195 1.320 0.000 -0.000 -0.000 3/39930 770.0 1.179 1.179 1.303 0.000 -0.000 -0.000 3/39930 780.0 1.164 1.164 1.285 0.000 -0.000 -0.000 3/39930 790.0 1.149 1.149 1.269 0.000 -0.000 -0.000 3/39930 800.0 1.134 1.134 1.253 0.000 -0.000 -0.000 3/39930 810.0 1.120 1.120 1.237 0.000 -0.000 -0.000 3/39930 820.0 1.106 1.106 1.221 0.000 -0.000 -0.000 3/39930 830.0 1.092 1.092 1.206 0.000 -0.000 -0.000 3/39930 840.0 1.079 1.079 1.192 0.000 -0.000 -0.000 3/39930 850.0 1.066 1.066 1.178 0.000 -0.000 -0.000 3/39930 860.0 1.053 1.053 1.164 0.000 -0.000 -0.000 3/39930 870.0 1.041 1.041 1.150 0.000 -0.000 -0.000 3/39930 880.0 1.029 1.029 1.137 0.000 -0.000 -0.000 3/39930 890.0 1.017 1.017 1.124 0.000 -0.000 -0.000 3/39930 900.0 1.005 1.005 1.111 0.000 -0.000 -0.000 3/39930 910.0 0.994 0.994 1.099 0.000 -0.000 -0.000 3/39930 920.0 0.983 0.983 1.086 0.000 -0.000 -0.000 3/39930 930.0 0.972 0.972 1.075 0.000 -0.000 -0.000 3/39930 940.0 0.962 0.962 1.063 0.000 -0.000 -0.000 3/39930 950.0 0.952 0.952 1.052 0.000 -0.000 -0.000 3/39930 960.0 0.942 0.942 1.041 0.000 -0.000 -0.000 3/39930 970.0 0.932 0.932 1.030 0.000 -0.000 -0.000 3/39930 980.0 0.922 0.922 1.019 0.000 -0.000 -0.000 3/39930 990.0 0.913 0.913 1.009 0.000 -0.000 -0.000 3/39930 1000.0 0.903 0.903 0.998 0.000 -0.000 -0.000 3/39930 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:17:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|