----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:04:49]------------------------- 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: [1 1 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3 (173) Number of symmetry operations in supercell: 12 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.464211410543765 0.000000000000000 0.000000000000000 b -5.232105705271882 9.062272912101895 0.000000000000000 c 0.000000000000000 0.000000000000000 8.776647900000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.24697204066256 15.999 2 O 0.66666666666667 0.33333333333333 0.74697204066256 15.999 *3 O 0.21239322116096 0.89364136473576 0.75775862830596 15.999 4 O 0.31875185642520 0.21239322116096 0.25775862830596 15.999 5 O 0.89364136473576 0.68124814357480 0.25775862830596 15.999 6 O 0.10635863526424 0.31875185642520 0.75775862830596 15.999 7 O 0.68124814357480 0.78760677883904 0.75775862830596 15.999 8 O 0.78760677883904 0.10635863526424 0.25775862830596 15.999 *9 O 0.32323605233868 0.82226726639384 0.50327891683437 15.999 10 O 0.50096878594483 0.32323605233868 0.00327891683437 15.999 11 O 0.82226726639384 0.49903121405516 0.00327891683437 15.999 12 O 0.17773273360616 0.50096878594483 0.50327891683437 15.999 13 O 0.49903121405516 0.67676394766132 0.50327891683437 15.999 14 O 0.67676394766132 0.17773273360616 0.00327891683437 15.999 *15 O 0.68360930562125 0.50309790634246 0.48832303778905 15.999 16 O 0.18051139927879 0.68360930562125 0.98832303778905 15.999 17 O 0.50309790634246 0.81948860072121 0.98832303778905 15.999 18 O 0.49690209365754 0.18051139927879 0.48832303778905 15.999 19 O 0.81948860072121 0.31639069437875 0.48832303778905 15.999 20 O 0.31639069437875 0.49690209365754 0.98832303778905 15.999 *21 O 0.31446088234464 0.31479315681238 0.54930978903864 15.999 22 O 0.99966772553225 0.31446088234464 0.04930978903864 15.999 23 O 0.31479315681238 0.00033227446775 0.04930978903864 15.999 24 O 0.68520684318762 0.99966772553225 0.54930978903864 15.999 *25 O 0.17894339578271 0.17541202710081 0.97886115082670 15.999 26 O 0.00353136868190 0.17894339578271 0.47886115082670 15.999 27 O 0.17541202710081 0.99646863131810 0.47886115082670 15.999 28 O 0.82458797289919 0.00353136868190 0.97886115082670 15.999 29 O 0.99646863131810 0.82105660421729 0.97886115082670 15.999 30 O 0.82105660421729 0.82458797289919 0.47886115082670 15.999 31 O 0.68553911765536 0.68520684318762 0.04930978903864 15.999 32 O 0.00033227446775 0.68553911765536 0.54930978903864 15.999 *33 Al 0.33333333333333 0.66666666666667 0.04520932503729 26.982 34 Al 0.66666666666667 0.33333333333333 0.54520932503729 26.982 *35 Al 0.33333333333333 0.66666666666667 0.44879561587765 26.982 36 Al 0.66666666666667 0.33333333333333 0.94879561587766 26.982 *37 Al 0.17427167488651 0.84697202687696 0.95117209090623 26.982 38 Al 0.32729964800956 0.17427167488651 0.45117209090623 26.982 39 Al 0.84697202687696 0.67270035199044 0.45117209090623 26.982 40 Al 0.15302797312304 0.32729964800956 0.95117209090623 26.982 41 Al 0.67270035199044 0.82572832511349 0.95117209090623 26.982 42 Al 0.82572832511349 0.15302797312304 0.45117209090623 26.982 *43 Al 0.17612134126672 0.84543310872455 0.56443462825586 26.982 44 Al 0.33068823254217 0.17612134126672 0.06443462825586 26.982 45 Al 0.84543310872455 0.66931176745783 0.06443462825586 26.982 46 Al 0.15456689127545 0.33068823254217 0.56443462825586 26.982 47 Al 0.66931176745783 0.82387865873328 0.56443462825586 26.982 48 Al 0.82387865873328 0.15456689127545 0.06443462825586 26.982 *49 Ba 0.50281658550320 0.49323305548553 0.75843299180836 137.327 50 Ba 0.00958353001767 0.50281658550320 0.25843299180836 137.327 51 Ba 0.49323305548553 0.99041646998233 0.25843299180836 137.327 52 Ba 0.50676694451447 0.00958353001767 0.75843299180836 137.327 53 Ba 0.99041646998233 0.49718341449680 0.75843299180836 137.327 54 Ba 0.49718341449680 0.50676694451447 0.25843299180836 137.327 *55 Ba 0.00000000000000 0.00000000000000 0.74530929712698 137.327 56 Ba 0.00000000000000 0.00000000000000 0.24530929712698 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.464211410543765 0.000000000000000 0.000000000000000 b -5.232105705271882 9.062272912101895 0.000000000000000 c 0.000000000000000 0.000000000000000 8.776647900000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.24697204066256 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.74697204066256 15.999 > 2 *3 O 0.21239322116096 0.89364136473576 0.75775862830596 15.999 > 3 4 O 0.31875185642520 0.21239322116096 0.25775862830596 15.999 > 4 5 O 0.89364136473576 0.68124814357480 0.25775862830596 15.999 > 5 6 O 0.10635863526424 0.31875185642520 0.75775862830596 15.999 > 6 7 O 0.68124814357480 0.78760677883904 0.75775862830596 15.999 > 7 8 O 0.78760677883904 0.10635863526424 0.25775862830596 15.999 > 8 *9 O 0.32323605233868 0.82226726639384 0.50327891683437 15.999 > 9 10 O 0.50096878594483 0.32323605233868 0.00327891683437 15.999 > 10 11 O 0.82226726639384 0.49903121405516 0.00327891683437 15.999 > 11 12 O 0.17773273360616 0.50096878594483 0.50327891683437 15.999 > 12 13 O 0.49903121405516 0.67676394766132 0.50327891683437 15.999 > 13 14 O 0.67676394766132 0.17773273360616 0.00327891683437 15.999 > 14 *15 O 0.68360930562125 0.50309790634246 0.48832303778905 15.999 > 15 16 O 0.18051139927879 0.68360930562125 0.98832303778905 15.999 > 16 17 O 0.50309790634246 0.81948860072121 0.98832303778905 15.999 > 17 18 O 0.49690209365754 0.18051139927879 0.48832303778905 15.999 > 18 19 O 0.81948860072121 0.31639069437875 0.48832303778905 15.999 > 19 20 O 0.31639069437875 0.49690209365754 0.98832303778905 15.999 > 20 *21 O 0.31446088234464 0.31479315681238 0.54930978903864 15.999 > 21 22 O 0.99966772553225 0.31446088234464 0.04930978903864 15.999 > 22 23 O 0.31479315681238 0.00033227446775 0.04930978903864 15.999 > 23 24 O 0.68520684318762 0.99966772553225 0.54930978903864 15.999 > 24 *25 O 0.17894339578271 0.17541202710081 0.97886115082670 15.999 > 25 26 O 0.00353136868190 0.17894339578271 0.47886115082670 15.999 > 26 27 O 0.17541202710081 0.99646863131810 0.47886115082670 15.999 > 27 28 O 0.82458797289919 0.00353136868190 0.97886115082670 15.999 > 28 29 O 0.99646863131810 0.82105660421729 0.97886115082670 15.999 > 29 30 O 0.82105660421729 0.82458797289919 0.47886115082670 15.999 > 30 31 O 0.68553911765536 0.68520684318762 0.04930978903864 15.999 > 31 32 O 0.00033227446775 0.68553911765536 0.54930978903864 15.999 > 32 *33 Al 0.33333333333333 0.66666666666667 0.04520932503729 26.982 > 33 34 Al 0.66666666666667 0.33333333333333 0.54520932503729 26.982 > 34 *35 Al 0.33333333333333 0.66666666666667 0.44879561587765 26.982 > 35 36 Al 0.66666666666667 0.33333333333333 0.94879561587766 26.982 > 36 *37 Al 0.17427167488651 0.84697202687696 0.95117209090623 26.982 > 37 38 Al 0.32729964800956 0.17427167488651 0.45117209090623 26.982 > 38 39 Al 0.84697202687696 0.67270035199044 0.45117209090623 26.982 > 39 40 Al 0.15302797312304 0.32729964800956 0.95117209090623 26.982 > 40 41 Al 0.67270035199044 0.82572832511349 0.95117209090623 26.982 > 41 42 Al 0.82572832511349 0.15302797312304 0.45117209090623 26.982 > 42 *43 Al 0.17612134126672 0.84543310872455 0.56443462825586 26.982 > 43 44 Al 0.33068823254217 0.17612134126672 0.06443462825586 26.982 > 44 45 Al 0.84543310872455 0.66931176745783 0.06443462825586 26.982 > 45 46 Al 0.15456689127545 0.33068823254217 0.56443462825586 26.982 > 46 47 Al 0.66931176745783 0.82387865873328 0.56443462825586 26.982 > 47 48 Al 0.82387865873328 0.15456689127545 0.06443462825586 26.982 > 48 *49 Ba 0.50281658550320 0.49323305548553 0.75843299180836 137.327 > 49 50 Ba 0.00958353001767 0.50281658550320 0.25843299180836 137.327 > 50 51 Ba 0.49323305548553 0.99041646998233 0.25843299180836 137.327 > 51 52 Ba 0.50676694451447 0.00958353001767 0.75843299180836 137.327 > 52 53 Ba 0.99041646998233 0.49718341449680 0.75843299180836 137.327 > 53 54 Ba 0.49718341449680 0.50676694451447 0.25843299180836 137.327 > 54 *55 Ba 0.00000000000000 0.00000000000000 0.74530929712698 137.327 > 55 56 Ba 0.00000000000000 0.00000000000000 0.24530929712698 137.327 > 56 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.464211410543765 0.000000000000000 0.000000000000000 b -5.232105705271882 9.062272912101895 0.000000000000000 c 0.000000000000000 0.000000000000000 17.553295800000001 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.12348602033128 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.62348602033128 15.999 > 1 3 O 0.66666666666667 0.33333333333333 0.37348602033128 15.999 > 2 4 O 0.66666666666667 0.33333333333333 0.87348602033128 15.999 > 2 *5 O 0.21239322116096 0.89364136473576 0.37887931415298 15.999 > 3 6 O 0.21239322116096 0.89364136473576 0.87887931415298 15.999 > 3 7 O 0.31875185642520 0.21239322116096 0.12887931415298 15.999 > 4 8 O 0.31875185642520 0.21239322116096 0.62887931415298 15.999 > 4 9 O 0.89364136473576 0.68124814357480 0.12887931415298 15.999 > 5 10 O 0.89364136473576 0.68124814357480 0.62887931415298 15.999 > 5 11 O 0.10635863526424 0.31875185642520 0.37887931415298 15.999 > 6 12 O 0.10635863526424 0.31875185642520 0.87887931415298 15.999 > 6 13 O 0.68124814357480 0.78760677883904 0.37887931415298 15.999 > 7 14 O 0.68124814357480 0.78760677883904 0.87887931415298 15.999 > 7 15 O 0.78760677883904 0.10635863526424 0.12887931415298 15.999 > 8 16 O 0.78760677883904 0.10635863526424 0.62887931415298 15.999 > 8 *17 O 0.32323605233868 0.82226726639384 0.25163945841718 15.999 > 9 18 O 0.32323605233868 0.82226726639384 0.75163945841719 15.999 > 9 19 O 0.50096878594483 0.32323605233868 0.00163945841718 15.999 > 10 20 O 0.50096878594483 0.32323605233868 0.50163945841719 15.999 > 10 21 O 0.82226726639384 0.49903121405516 0.00163945841718 15.999 > 11 22 O 0.82226726639384 0.49903121405516 0.50163945841719 15.999 > 11 23 O 0.17773273360616 0.50096878594483 0.25163945841718 15.999 > 12 24 O 0.17773273360616 0.50096878594483 0.75163945841719 15.999 > 12 25 O 0.49903121405516 0.67676394766132 0.25163945841718 15.999 > 13 26 O 0.49903121405516 0.67676394766132 0.75163945841719 15.999 > 13 27 O 0.67676394766132 0.17773273360616 0.00163945841718 15.999 > 14 28 O 0.67676394766132 0.17773273360616 0.50163945841719 15.999 > 14 *29 O 0.68360930562125 0.50309790634246 0.24416151889452 15.999 > 15 30 O 0.68360930562125 0.50309790634246 0.74416151889452 15.999 > 15 31 O 0.18051139927879 0.68360930562125 0.49416151889452 15.999 > 16 32 O 0.18051139927879 0.68360930562125 0.99416151889452 15.999 > 16 33 O 0.50309790634246 0.81948860072121 0.49416151889452 15.999 > 17 34 O 0.50309790634246 0.81948860072121 0.99416151889452 15.999 > 17 35 O 0.49690209365754 0.18051139927879 0.24416151889452 15.999 > 18 36 O 0.49690209365754 0.18051139927879 0.74416151889452 15.999 > 18 37 O 0.81948860072121 0.31639069437875 0.24416151889452 15.999 > 19 38 O 0.81948860072121 0.31639069437875 0.74416151889452 15.999 > 19 39 O 0.31639069437875 0.49690209365754 0.49416151889452 15.999 > 20 40 O 0.31639069437875 0.49690209365754 0.99416151889452 15.999 > 20 *41 O 0.31446088234464 0.31479315681238 0.27465489451932 15.999 > 21 42 O 0.31446088234464 0.31479315681238 0.77465489451932 15.999 > 21 43 O 0.99966772553225 0.31446088234464 0.02465489451932 15.999 > 22 44 O 0.99966772553225 0.31446088234464 0.52465489451932 15.999 > 22 45 O 0.31479315681238 0.00033227446775 0.02465489451932 15.999 > 23 46 O 0.31479315681238 0.00033227446775 0.52465489451932 15.999 > 23 47 O 0.68520684318762 0.99966772553225 0.27465489451932 15.999 > 24 48 O 0.68520684318762 0.99966772553225 0.77465489451932 15.999 > 24 *49 O 0.17894339578271 0.17541202710081 0.48943057541335 15.999 > 25 50 O 0.17894339578271 0.17541202710081 0.98943057541335 15.999 > 25 51 O 0.00353136868190 0.17894339578271 0.23943057541335 15.999 > 26 52 O 0.00353136868190 0.17894339578271 0.73943057541335 15.999 > 26 53 O 0.17541202710081 0.99646863131810 0.23943057541335 15.999 > 27 54 O 0.17541202710081 0.99646863131810 0.73943057541335 15.999 > 27 55 O 0.82458797289919 0.00353136868190 0.48943057541335 15.999 > 28 56 O 0.82458797289919 0.00353136868190 0.98943057541335 15.999 > 28 57 O 0.99646863131810 0.82105660421729 0.48943057541335 15.999 > 29 58 O 0.99646863131810 0.82105660421729 0.98943057541335 15.999 > 29 59 O 0.82105660421729 0.82458797289919 0.23943057541335 15.999 > 30 60 O 0.82105660421729 0.82458797289919 0.73943057541335 15.999 > 30 61 O 0.68553911765536 0.68520684318762 0.02465489451932 15.999 > 31 62 O 0.68553911765536 0.68520684318762 0.52465489451932 15.999 > 31 63 O 0.00033227446775 0.68553911765536 0.27465489451932 15.999 > 32 64 O 0.00033227446775 0.68553911765536 0.77465489451932 15.999 > 32 *65 Al 0.33333333333333 0.66666666666667 0.02260466251865 26.982 > 33 66 Al 0.33333333333333 0.66666666666667 0.52260466251865 26.982 > 33 67 Al 0.66666666666667 0.33333333333333 0.27260466251865 26.982 > 34 68 Al 0.66666666666667 0.33333333333333 0.77260466251865 26.982 > 34 *69 Al 0.33333333333333 0.66666666666667 0.22439780793883 26.982 > 35 70 Al 0.33333333333333 0.66666666666667 0.72439780793883 26.982 > 35 71 Al 0.66666666666667 0.33333333333333 0.47439780793883 26.982 > 36 72 Al 0.66666666666667 0.33333333333333 0.97439780793883 26.982 > 36 *73 Al 0.17427167488651 0.84697202687696 0.47558604545312 26.982 > 37 74 Al 0.17427167488651 0.84697202687696 0.97558604545312 26.982 > 37 75 Al 0.32729964800956 0.17427167488651 0.22558604545312 26.982 > 38 76 Al 0.32729964800956 0.17427167488651 0.72558604545312 26.982 > 38 77 Al 0.84697202687696 0.67270035199044 0.22558604545312 26.982 > 39 78 Al 0.84697202687696 0.67270035199044 0.72558604545312 26.982 > 39 79 Al 0.15302797312304 0.32729964800956 0.47558604545312 26.982 > 40 80 Al 0.15302797312304 0.32729964800956 0.97558604545312 26.982 > 40 81 Al 0.67270035199044 0.82572832511349 0.47558604545312 26.982 > 41 82 Al 0.67270035199044 0.82572832511349 0.97558604545312 26.982 > 41 83 Al 0.82572832511349 0.15302797312304 0.22558604545312 26.982 > 42 84 Al 0.82572832511349 0.15302797312304 0.72558604545312 26.982 > 42 *85 Al 0.17612134126672 0.84543310872455 0.28221731412793 26.982 > 43 86 Al 0.17612134126672 0.84543310872455 0.78221731412793 26.982 > 43 87 Al 0.33068823254217 0.17612134126672 0.03221731412793 26.982 > 44 88 Al 0.33068823254217 0.17612134126672 0.53221731412793 26.982 > 44 89 Al 0.84543310872455 0.66931176745783 0.03221731412793 26.982 > 45 90 Al 0.84543310872455 0.66931176745783 0.53221731412793 26.982 > 45 91 Al 0.15456689127545 0.33068823254217 0.28221731412793 26.982 > 46 92 Al 0.15456689127545 0.33068823254217 0.78221731412793 26.982 > 46 93 Al 0.66931176745783 0.82387865873328 0.28221731412793 26.982 > 47 94 Al 0.66931176745783 0.82387865873328 0.78221731412793 26.982 > 47 95 Al 0.82387865873328 0.15456689127545 0.03221731412793 26.982 > 48 96 Al 0.82387865873328 0.15456689127545 0.53221731412793 26.982 > 48 *97 Ba 0.50281658550320 0.49323305548553 0.37921649590418 137.327 > 49 98 Ba 0.50281658550320 0.49323305548553 0.87921649590418 137.327 > 49 99 Ba 0.00958353001767 0.50281658550320 0.12921649590418 137.327 > 50 100 Ba 0.00958353001767 0.50281658550320 0.62921649590418 137.327 > 50 101 Ba 0.49323305548553 0.99041646998233 0.12921649590418 137.327 > 51 102 Ba 0.49323305548553 0.99041646998233 0.62921649590418 137.327 > 51 103 Ba 0.50676694451447 0.00958353001767 0.37921649590418 137.327 > 52 104 Ba 0.50676694451447 0.00958353001767 0.87921649590418 137.327 > 52 105 Ba 0.99041646998233 0.49718341449680 0.37921649590418 137.327 > 53 106 Ba 0.99041646998233 0.49718341449680 0.87921649590418 137.327 > 53 107 Ba 0.49718341449680 0.50676694451447 0.12921649590418 137.327 > 54 108 Ba 0.49718341449680 0.50676694451447 0.62921649590418 137.327 > 54 *109 Ba 0.00000000000000 0.00000000000000 0.37265464856349 137.327 > 55 110 Ba 0.00000000000000 0.00000000000000 0.87265464856349 137.327 > 55 111 Ba 0.00000000000000 0.00000000000000 0.12265464856349 137.327 > 56 112 Ba 0.00000000000000 0.00000000000000 0.62265464856349 137.327 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0652896 0.0000001 0.0000000 -0.0000001 3.0652896 0.0000000 0.0000000 0.0000000 3.0644188 -------------------------- Born effective charges -------------------------- 1 O -1.6431113 -0.0210873 0.0000000 0.0210873 -1.6431113 0.0000000 -0.0000000 0.0000000 -2.5439004 2 O -1.6431113 -0.0210873 0.0000000 0.0210873 -1.6431113 0.0000000 -0.0000000 0.0000000 -2.5439004 3 O -1.9045006 -0.1131284 -0.0052936 -0.1244975 -1.4506351 0.0035123 -0.0057976 0.0009060 -2.4380478 4 O -1.4612064 -0.1314385 -0.0056886 -0.1428076 -1.8939292 -0.0028282 -0.0036834 -0.0045678 -2.4380478 5 O -1.6669965 0.2616205 0.0003950 0.2502515 -1.6881392 0.0063405 -0.0021141 0.0054739 -2.4380478 6 O -1.6669965 0.2616205 -0.0003950 0.2502515 -1.6881392 -0.0063405 0.0021141 -0.0054739 -2.4380478 7 O -1.4612064 -0.1314385 0.0056886 -0.1428076 -1.8939292 0.0028282 0.0036834 0.0045678 -2.4380478 8 O -1.9045006 -0.1131284 0.0052936 -0.1244975 -1.4506351 -0.0035123 0.0057976 -0.0009060 -2.4380478 9 O -2.0398748 0.1926018 0.3285088 0.2233736 -1.8767031 -0.1482580 0.3878435 -0.1730111 -1.7049845 10 O -2.0976186 -0.1900351 0.2926496 -0.1592633 -1.8189593 0.2103680 0.3437537 0.2493767 -1.7049845 11 O -1.7373734 -0.0487243 0.0358592 -0.0179525 -2.1792044 -0.3586260 0.0440897 -0.4223879 -1.7049845 12 O -1.7373734 -0.0487243 -0.0358592 -0.0179525 -2.1792044 0.3586260 -0.0440897 0.4223879 -1.7049845 13 O -2.0976186 -0.1900351 -0.2926496 -0.1592633 -1.8189593 -0.2103680 -0.3437537 -0.2493767 -1.7049845 14 O -2.0398748 0.1926018 -0.3285088 0.2233736 -1.8767031 0.1482580 -0.3878435 0.1730111 -1.7049845 15 O -1.7886335 -0.0635573 -0.0611701 -0.0362194 -2.2204424 0.3012158 -0.0717743 0.3431495 -1.6415630 16 O -2.0692856 0.1982540 -0.2914456 0.2255918 -1.9397903 0.0976330 -0.3330634 0.1094164 -1.6415630 17 O -2.1556948 -0.1757035 0.2302755 -0.1483657 -1.8533811 0.2035828 0.2612891 0.2337331 -1.6415630 18 O -2.1556948 -0.1757035 -0.2302755 -0.1483657 -1.8533811 -0.2035828 -0.2612891 -0.2337331 -1.6415630 19 O -2.0692856 0.1982540 0.2914456 0.2255918 -1.9397903 -0.0976330 0.3330634 -0.1094164 -1.6415630 20 O -1.7886335 -0.0635573 0.0611701 -0.0362194 -2.2204424 -0.3012158 0.0717743 -0.3431495 -1.6415630 21 O -2.1471250 0.0939508 0.1506780 0.0867433 -1.8250263 -0.3382559 0.1767612 -0.3528809 -1.7093977 22 O -1.9837938 -0.1810426 0.3682772 -0.1882501 -1.9883574 -0.0386370 0.3939844 -0.0233608 -1.7093977 23 O -1.8273081 0.0979030 -0.2175992 0.0906956 -2.1448431 -0.2996189 -0.2172232 -0.3295201 -1.7093977 24 O -1.8273081 0.0979030 0.2175992 0.0906956 -2.1448431 0.2996189 0.2172232 0.3295201 -1.7093977 25 O -2.0530367 0.1938866 -0.3385234 0.1469241 -1.8647897 0.0370909 -0.3645092 0.0768323 -1.7312143 26 O -2.0594268 -0.1432348 -0.2013833 -0.1901972 -1.8583996 -0.2746244 -0.2487933 -0.2772580 -1.7312143 27 O -1.7642761 0.0197919 -0.1371401 -0.0271706 -2.1535503 0.3117153 -0.1157158 0.3540904 -1.7312143 28 O -1.7642761 0.0197919 0.1371401 -0.0271706 -2.1535503 -0.3117153 0.1157158 -0.3540904 -1.7312143 29 O -2.0594268 -0.1432348 0.2013833 -0.1901972 -1.8583996 0.2746244 0.2487933 0.2772580 -1.7312143 30 O -2.0530367 0.1938866 0.3385234 0.1469241 -1.8647897 -0.0370909 0.3645092 -0.0768323 -1.7312143 31 O -2.1471250 0.0939508 -0.1506780 0.0867433 -1.8250263 0.3382559 -0.1767612 0.3528809 -1.7093977 32 O -1.9837938 -0.1810426 -0.3682772 -0.1882501 -1.9883574 0.0386370 -0.3939844 0.0233608 -1.7093977 33 Al 2.5290099 0.0191297 0.0000000 -0.0191297 2.5290099 0.0000000 -0.0000000 0.0000000 2.3641019 34 Al 2.5290099 0.0191297 0.0000000 -0.0191297 2.5290099 0.0000000 -0.0000000 0.0000000 2.3641019 35 Al 2.4948980 0.0001448 0.0000000 -0.0001448 2.4948980 0.0000000 -0.0000000 0.0000000 2.3186939 36 Al 2.4948980 0.0001448 0.0000000 -0.0001448 2.4948980 0.0000000 -0.0000000 0.0000000 2.3186939 37 Al 2.4979861 -0.0027425 0.0067959 -0.0049759 2.5758932 -0.0122216 0.0161552 -0.0330941 2.3497034 38 Al 2.5597586 -0.0306885 0.0139821 -0.0329219 2.5141207 -0.0002254 0.0367379 -0.0025562 2.3497034 39 Al 2.5530743 0.0367811 -0.0071862 0.0345477 2.5208050 -0.0119962 -0.0205827 -0.0305378 2.3497034 40 Al 2.5530743 0.0367811 0.0071862 0.0345477 2.5208050 0.0119962 0.0205827 0.0305378 2.3497034 41 Al 2.5597586 -0.0306885 -0.0139821 -0.0329219 2.5141207 0.0002254 -0.0367379 0.0025562 2.3497034 42 Al 2.4979861 -0.0027425 -0.0067959 -0.0049759 2.5758932 0.0122216 -0.0161552 0.0330941 2.3497034 43 Al 2.5297815 0.0022477 0.0128683 0.0056221 2.5341473 0.0174299 -0.0525326 0.0430104 2.3408330 44 Al 2.5296481 -0.0055451 -0.0086606 -0.0021706 2.5342807 0.0198592 -0.0635144 -0.0239893 2.3408330 45 Al 2.5364635 -0.0017643 0.0215289 0.0016102 2.5274653 -0.0024293 0.0109818 0.0669997 2.3408330 46 Al 2.5364635 -0.0017643 -0.0215289 0.0016102 2.5274653 0.0024293 -0.0109818 -0.0669997 2.3408330 47 Al 2.5296481 -0.0055451 0.0086606 -0.0021706 2.5342807 -0.0198592 0.0635144 0.0239893 2.3408330 48 Al 2.5297815 0.0022477 -0.0128683 0.0056221 2.5341473 -0.0174299 0.0525326 -0.0430104 2.3408330 49 Ba 2.4054558 0.0253711 0.0128227 0.0022817 2.6745298 0.0120681 0.0024445 0.0106854 2.8521262 50 Ba 2.5952873 -0.1118810 -0.0040399 -0.1349703 2.4846983 0.0171389 -0.0080316 0.0074597 2.8521262 51 Ba 2.6192353 0.1211439 0.0168627 0.0980546 2.4607503 -0.0050707 0.0104761 0.0032257 2.8521262 52 Ba 2.6192353 0.1211439 -0.0168627 0.0980546 2.4607503 0.0050707 -0.0104761 -0.0032257 2.8521262 53 Ba 2.5952873 -0.1118810 0.0040399 -0.1349703 2.4846983 -0.0171389 0.0080316 -0.0074597 2.8521262 54 Ba 2.4054558 0.0253711 -0.0128227 0.0022817 2.6745298 -0.0120681 -0.0024445 -0.0106854 2.8521262 55 Ba 2.5486635 -0.0422537 0.0000000 0.0422536 2.5486635 0.0000000 -0.0000000 0.0000000 2.9087390 56 Ba 2.5486635 -0.0422537 0.0000000 0.0422536 2.5486635 0.0000000 -0.0000000 0.0000000 2.9087390 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4732 Number of blocks in projector: 2136 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: 2128 Use submatrix version of eigh solver. (1) Block: 500 / 2128 (2) Block: 250 / 500 (2) 212 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 462 eigenvectors found. (1) Block: 1000 / 2128 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 463 eigenvectors found. (1) Block: 1500 / 2128 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 471 eigenvectors found. (1) Block: 2000 / 2128 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 61 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 2128 / 2128 (1) 112 eigenvectors found. (1) Complementary block size: 156 (1) Compute compressed projector. (1) Use standard solver. (1) 117 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 218 eigenvectors found. (2) Block: 548 / 548 (2) 270 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 516 eigenvectors found. (1) Complementary block size: 120 (1) Compute compressed projector. (1) Use standard solver. (1) 88 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 556 Use submatrix version of eigh solver. (1) Block: 556 / 556 (2) Block: 250 / 556 (2) 238 eigenvectors found. (2) Block: 500 / 556 (2) 240 eigenvectors found. (2) Block: 556 / 556 (2) 47 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4732, 4649), data: False |-- (556, 544), data: False |-- (556, 544), data: False |-- (556, 19), data: (556, 31) @ (31, 19) |-- (56, 47), data: True |-- (250, 240), data: True |-- (250, 238), data: True |-- (2048, 2016), data: False |-- (2048, 88), data: (2048, 120) @ (120, 88) |-- (548, 516), data: False |-- (548, 28), data: (548, 60) @ (60, 28) |-- (298, 270), data: True |-- (250, 218), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 468), data: False |-- (500, 24), data: (500, 56) @ (56, 24) |-- (250, 222), data: True |-- (250, 222), data: True |-- (500, 468), data: False |-- (500, 24), data: (500, 56) @ (56, 24) |-- (250, 226), data: True |-- (250, 218), data: True |-- (2128, 2089), data: False |-- (2128, 117), data: (2128, 156) @ (156, 117) |-- (128, 112), data: True |-- (500, 464), data: False |-- (500, 25), data: (500, 61) @ (61, 25) |-- (250, 220), data: True |-- (250, 219), data: True |-- (500, 471), data: False |-- (500, 20), data: (500, 49) @ (49, 20) |-- (250, 229), data: True |-- (250, 222), data: True |-- (500, 463), data: False |-- (500, 21), data: (500, 58) @ (58, 21) |-- (250, 222), data: True |-- (250, 220), data: True |-- (500, 462), data: False |-- (500, 26), data: (500, 64) @ (64, 26) |-- (250, 224), data: True |-- (250, 212), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 1120 - Time: 1.116 Solver_block: 200 / 1120 - Time: 1.022 Solver_block: 300 / 1120 - Time: 0.998 Solver_block: 400 / 1120 - Time: 1.010 Solver_block: 500 / 1120 - Time: 1.028 Solver_block: 600 / 1120 - Time: 1.016 Solver_block: 700 / 1120 - Time: 1.007 Solver_block: 800 / 1120 - Time: 1.014 Solver_block: 900 / 1120 - Time: 1.015 Solver_block: 1000 / 1120 - Time: 1.013 Solver_block: 1100 / 1120 - Time: 1.020 Solver_block: 1120 / 1120 - Time: 0.330 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 11.921 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4732 Number of blocks in projector: 2136 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: 2128 Use submatrix version of eigh solver. (1) Block: 500 / 2128 (2) Block: 250 / 500 (2) 212 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 462 eigenvectors found. (1) Block: 1000 / 2128 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 463 eigenvectors found. (1) Block: 1500 / 2128 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 471 eigenvectors found. (1) Block: 2000 / 2128 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 61 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 2128 / 2128 (1) 112 eigenvectors found. (1) Complementary block size: 156 (1) Compute compressed projector. (1) Use standard solver. (1) 117 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 218 eigenvectors found. (2) Block: 548 / 548 (2) 270 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 516 eigenvectors found. (1) Complementary block size: 120 (1) Compute compressed projector. (1) Use standard solver. (1) 88 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 556 Use submatrix version of eigh solver. (1) Block: 556 / 556 (2) Block: 250 / 556 (2) 238 eigenvectors found. (2) Block: 500 / 556 (2) 240 eigenvectors found. (2) Block: 556 / 556 (2) 47 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4732, 4649), data: False |-- (556, 544), data: False |-- (556, 544), data: False |-- (556, 19), data: (556, 31) @ (31, 19) |-- (56, 47), data: True |-- (250, 240), data: True |-- (250, 238), data: True |-- (2048, 2016), data: False |-- (2048, 88), data: (2048, 120) @ (120, 88) |-- (548, 516), data: False |-- (548, 28), data: (548, 60) @ (60, 28) |-- (298, 270), data: True |-- (250, 218), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 468), data: False |-- (500, 24), data: (500, 56) @ (56, 24) |-- (250, 222), data: True |-- (250, 222), data: True |-- (500, 468), data: False |-- (500, 24), data: (500, 56) @ (56, 24) |-- (250, 226), data: True |-- (250, 218), data: True |-- (2128, 2089), data: False |-- (2128, 117), data: (2128, 156) @ (156, 117) |-- (128, 112), data: True |-- (500, 464), data: False |-- (500, 25), data: (500, 61) @ (61, 25) |-- (250, 220), data: True |-- (250, 219), data: True |-- (500, 471), data: False |-- (500, 20), data: (500, 49) @ (49, 20) |-- (250, 229), data: True |-- (250, 222), data: True |-- (500, 463), data: False |-- (500, 21), data: (500, 58) @ (58, 21) |-- (250, 222), data: True |-- (250, 220), data: True |-- (500, 462), data: False |-- (500, 26), data: (500, 64) @ (64, 26) |-- (250, 224), data: True |-- (250, 212), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:05:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:05:51]------------------------- 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): [1 1 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3 (173) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.464211410543765 0.000000000000000 0.000000000000000 b -5.232105705271882 9.062272912101895 0.000000000000000 c 0.000000000000000 0.000000000000000 8.776647900000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.24697204066256 15.999 2 O 0.66666666666667 0.33333333333333 0.74697204066256 15.999 3 O 0.21239322116096 0.89364136473576 0.75775862830596 15.999 4 O 0.31875185642520 0.21239322116096 0.25775862830596 15.999 5 O 0.89364136473576 0.68124814357480 0.25775862830596 15.999 6 O 0.10635863526424 0.31875185642520 0.75775862830596 15.999 7 O 0.68124814357480 0.78760677883904 0.75775862830596 15.999 8 O 0.78760677883904 0.10635863526424 0.25775862830596 15.999 9 O 0.32323605233868 0.82226726639384 0.50327891683437 15.999 10 O 0.50096878594483 0.32323605233868 0.00327891683437 15.999 11 O 0.82226726639384 0.49903121405516 0.00327891683437 15.999 12 O 0.17773273360616 0.50096878594483 0.50327891683437 15.999 13 O 0.49903121405516 0.67676394766132 0.50327891683437 15.999 14 O 0.67676394766132 0.17773273360616 0.00327891683437 15.999 15 O 0.68360930562125 0.50309790634246 0.48832303778905 15.999 16 O 0.18051139927879 0.68360930562125 0.98832303778905 15.999 17 O 0.50309790634246 0.81948860072121 0.98832303778905 15.999 18 O 0.49690209365754 0.18051139927879 0.48832303778905 15.999 19 O 0.81948860072121 0.31639069437875 0.48832303778905 15.999 20 O 0.31639069437875 0.49690209365754 0.98832303778905 15.999 21 O 0.31446088234464 0.31479315681238 0.54930978903864 15.999 22 O 0.99966772553225 0.31446088234464 0.04930978903864 15.999 23 O 0.31479315681238 0.00033227446775 0.04930978903864 15.999 24 O 0.68520684318762 0.99966772553225 0.54930978903864 15.999 25 O 0.17894339578271 0.17541202710081 0.97886115082670 15.999 26 O 0.00353136868190 0.17894339578271 0.47886115082670 15.999 27 O 0.17541202710081 0.99646863131810 0.47886115082670 15.999 28 O 0.82458797289919 0.00353136868190 0.97886115082670 15.999 29 O 0.99646863131810 0.82105660421729 0.97886115082670 15.999 30 O 0.82105660421729 0.82458797289919 0.47886115082670 15.999 31 O 0.68553911765536 0.68520684318762 0.04930978903864 15.999 32 O 0.00033227446775 0.68553911765536 0.54930978903864 15.999 33 Al 0.33333333333333 0.66666666666667 0.04520932503729 26.982 34 Al 0.66666666666667 0.33333333333333 0.54520932503729 26.982 35 Al 0.33333333333333 0.66666666666667 0.44879561587765 26.982 36 Al 0.66666666666667 0.33333333333333 0.94879561587766 26.982 37 Al 0.17427167488651 0.84697202687696 0.95117209090623 26.982 38 Al 0.32729964800956 0.17427167488651 0.45117209090623 26.982 39 Al 0.84697202687696 0.67270035199044 0.45117209090623 26.982 40 Al 0.15302797312304 0.32729964800956 0.95117209090623 26.982 41 Al 0.67270035199044 0.82572832511349 0.95117209090623 26.982 42 Al 0.82572832511349 0.15302797312304 0.45117209090623 26.982 43 Al 0.17612134126672 0.84543310872455 0.56443462825586 26.982 44 Al 0.33068823254217 0.17612134126672 0.06443462825586 26.982 45 Al 0.84543310872455 0.66931176745783 0.06443462825586 26.982 46 Al 0.15456689127545 0.33068823254217 0.56443462825586 26.982 47 Al 0.66931176745783 0.82387865873328 0.56443462825586 26.982 48 Al 0.82387865873328 0.15456689127545 0.06443462825586 26.982 49 Ba 0.50281658550320 0.49323305548553 0.75843299180836 137.327 50 Ba 0.00958353001767 0.50281658550320 0.25843299180836 137.327 51 Ba 0.49323305548553 0.99041646998233 0.25843299180836 137.327 52 Ba 0.50676694451447 0.00958353001767 0.75843299180836 137.327 53 Ba 0.99041646998233 0.49718341449680 0.75843299180836 137.327 54 Ba 0.49718341449680 0.50676694451447 0.25843299180836 137.327 55 Ba 0.00000000000000 0.00000000000000 0.74530929712698 137.327 56 Ba 0.00000000000000 0.00000000000000 0.24530929712698 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.464211410543765 0.000000000000000 0.000000000000000 b -5.232105705271882 9.062272912101895 0.000000000000000 c 0.000000000000000 0.000000000000000 17.553295800000001 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.12348602033128 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.62348602033128 15.999 > 1 3 O 0.66666666666667 0.33333333333333 0.37348602033128 15.999 > 3 4 O 0.66666666666667 0.33333333333333 0.87348602033128 15.999 > 3 5 O 0.21239322116096 0.89364136473576 0.37887931415298 15.999 > 5 6 O 0.21239322116096 0.89364136473576 0.87887931415298 15.999 > 5 7 O 0.31875185642520 0.21239322116096 0.12887931415298 15.999 > 7 8 O 0.31875185642520 0.21239322116096 0.62887931415298 15.999 > 7 9 O 0.89364136473576 0.68124814357480 0.12887931415298 15.999 > 9 10 O 0.89364136473576 0.68124814357480 0.62887931415298 15.999 > 9 11 O 0.10635863526424 0.31875185642520 0.37887931415298 15.999 > 11 12 O 0.10635863526424 0.31875185642520 0.87887931415298 15.999 > 11 13 O 0.68124814357480 0.78760677883904 0.37887931415298 15.999 > 13 14 O 0.68124814357480 0.78760677883904 0.87887931415298 15.999 > 13 15 O 0.78760677883904 0.10635863526424 0.12887931415298 15.999 > 15 16 O 0.78760677883904 0.10635863526424 0.62887931415298 15.999 > 15 17 O 0.32323605233868 0.82226726639384 0.25163945841718 15.999 > 17 18 O 0.32323605233868 0.82226726639384 0.75163945841719 15.999 > 17 19 O 0.50096878594483 0.32323605233868 0.00163945841718 15.999 > 19 20 O 0.50096878594483 0.32323605233868 0.50163945841719 15.999 > 19 21 O 0.82226726639384 0.49903121405516 0.00163945841718 15.999 > 21 22 O 0.82226726639384 0.49903121405516 0.50163945841719 15.999 > 21 23 O 0.17773273360616 0.50096878594483 0.25163945841718 15.999 > 23 24 O 0.17773273360616 0.50096878594483 0.75163945841719 15.999 > 23 25 O 0.49903121405516 0.67676394766132 0.25163945841718 15.999 > 25 26 O 0.49903121405516 0.67676394766132 0.75163945841719 15.999 > 25 27 O 0.67676394766132 0.17773273360616 0.00163945841718 15.999 > 27 28 O 0.67676394766132 0.17773273360616 0.50163945841719 15.999 > 27 29 O 0.68360930562125 0.50309790634246 0.24416151889452 15.999 > 29 30 O 0.68360930562125 0.50309790634246 0.74416151889452 15.999 > 29 31 O 0.18051139927879 0.68360930562125 0.49416151889452 15.999 > 31 32 O 0.18051139927879 0.68360930562125 0.99416151889452 15.999 > 31 33 O 0.50309790634246 0.81948860072121 0.49416151889452 15.999 > 33 34 O 0.50309790634246 0.81948860072121 0.99416151889452 15.999 > 33 35 O 0.49690209365754 0.18051139927879 0.24416151889452 15.999 > 35 36 O 0.49690209365754 0.18051139927879 0.74416151889452 15.999 > 35 37 O 0.81948860072121 0.31639069437875 0.24416151889452 15.999 > 37 38 O 0.81948860072121 0.31639069437875 0.74416151889452 15.999 > 37 39 O 0.31639069437875 0.49690209365754 0.49416151889452 15.999 > 39 40 O 0.31639069437875 0.49690209365754 0.99416151889452 15.999 > 39 41 O 0.31446088234464 0.31479315681238 0.27465489451932 15.999 > 41 42 O 0.31446088234464 0.31479315681238 0.77465489451932 15.999 > 41 43 O 0.99966772553225 0.31446088234464 0.02465489451932 15.999 > 43 44 O 0.99966772553225 0.31446088234464 0.52465489451932 15.999 > 43 45 O 0.31479315681238 0.00033227446775 0.02465489451932 15.999 > 45 46 O 0.31479315681238 0.00033227446775 0.52465489451932 15.999 > 45 47 O 0.68520684318762 0.99966772553225 0.27465489451932 15.999 > 47 48 O 0.68520684318762 0.99966772553225 0.77465489451932 15.999 > 47 49 O 0.17894339578271 0.17541202710081 0.48943057541335 15.999 > 49 50 O 0.17894339578271 0.17541202710081 0.98943057541335 15.999 > 49 51 O 0.00353136868190 0.17894339578271 0.23943057541335 15.999 > 51 52 O 0.00353136868190 0.17894339578271 0.73943057541335 15.999 > 51 53 O 0.17541202710081 0.99646863131810 0.23943057541335 15.999 > 53 54 O 0.17541202710081 0.99646863131810 0.73943057541335 15.999 > 53 55 O 0.82458797289919 0.00353136868190 0.48943057541335 15.999 > 55 56 O 0.82458797289919 0.00353136868190 0.98943057541335 15.999 > 55 57 O 0.99646863131810 0.82105660421729 0.48943057541335 15.999 > 57 58 O 0.99646863131810 0.82105660421729 0.98943057541335 15.999 > 57 59 O 0.82105660421729 0.82458797289919 0.23943057541335 15.999 > 59 60 O 0.82105660421729 0.82458797289919 0.73943057541335 15.999 > 59 61 O 0.68553911765536 0.68520684318762 0.02465489451932 15.999 > 61 62 O 0.68553911765536 0.68520684318762 0.52465489451932 15.999 > 61 63 O 0.00033227446775 0.68553911765536 0.27465489451932 15.999 > 63 64 O 0.00033227446775 0.68553911765536 0.77465489451932 15.999 > 63 65 Al 0.33333333333333 0.66666666666667 0.02260466251865 26.982 > 65 66 Al 0.33333333333333 0.66666666666667 0.52260466251865 26.982 > 65 67 Al 0.66666666666667 0.33333333333333 0.27260466251865 26.982 > 67 68 Al 0.66666666666667 0.33333333333333 0.77260466251865 26.982 > 67 69 Al 0.33333333333333 0.66666666666667 0.22439780793883 26.982 > 69 70 Al 0.33333333333333 0.66666666666667 0.72439780793883 26.982 > 69 71 Al 0.66666666666667 0.33333333333333 0.47439780793883 26.982 > 71 72 Al 0.66666666666667 0.33333333333333 0.97439780793883 26.982 > 71 73 Al 0.17427167488651 0.84697202687696 0.47558604545312 26.982 > 73 74 Al 0.17427167488651 0.84697202687696 0.97558604545312 26.982 > 73 75 Al 0.32729964800956 0.17427167488651 0.22558604545312 26.982 > 75 76 Al 0.32729964800956 0.17427167488651 0.72558604545312 26.982 > 75 77 Al 0.84697202687696 0.67270035199044 0.22558604545312 26.982 > 77 78 Al 0.84697202687696 0.67270035199044 0.72558604545312 26.982 > 77 79 Al 0.15302797312304 0.32729964800956 0.47558604545312 26.982 > 79 80 Al 0.15302797312304 0.32729964800956 0.97558604545312 26.982 > 79 81 Al 0.67270035199044 0.82572832511349 0.47558604545312 26.982 > 81 82 Al 0.67270035199044 0.82572832511349 0.97558604545312 26.982 > 81 83 Al 0.82572832511349 0.15302797312304 0.22558604545312 26.982 > 83 84 Al 0.82572832511349 0.15302797312304 0.72558604545312 26.982 > 83 85 Al 0.17612134126672 0.84543310872455 0.28221731412793 26.982 > 85 86 Al 0.17612134126672 0.84543310872455 0.78221731412793 26.982 > 85 87 Al 0.33068823254217 0.17612134126672 0.03221731412793 26.982 > 87 88 Al 0.33068823254217 0.17612134126672 0.53221731412793 26.982 > 87 89 Al 0.84543310872455 0.66931176745783 0.03221731412793 26.982 > 89 90 Al 0.84543310872455 0.66931176745783 0.53221731412793 26.982 > 89 91 Al 0.15456689127545 0.33068823254217 0.28221731412793 26.982 > 91 92 Al 0.15456689127545 0.33068823254217 0.78221731412793 26.982 > 91 93 Al 0.66931176745783 0.82387865873328 0.28221731412793 26.982 > 93 94 Al 0.66931176745783 0.82387865873328 0.78221731412793 26.982 > 93 95 Al 0.82387865873328 0.15456689127545 0.03221731412793 26.982 > 95 96 Al 0.82387865873328 0.15456689127545 0.53221731412793 26.982 > 95 97 Ba 0.50281658550320 0.49323305548553 0.37921649590418 137.327 > 97 98 Ba 0.50281658550320 0.49323305548553 0.87921649590418 137.327 > 97 99 Ba 0.00958353001767 0.50281658550320 0.12921649590418 137.327 > 99 100 Ba 0.00958353001767 0.50281658550320 0.62921649590418 137.327 > 99 101 Ba 0.49323305548553 0.99041646998233 0.12921649590418 137.327 > 101 102 Ba 0.49323305548553 0.99041646998233 0.62921649590418 137.327 > 101 103 Ba 0.50676694451447 0.00958353001767 0.37921649590418 137.327 > 103 104 Ba 0.50676694451447 0.00958353001767 0.87921649590418 137.327 > 103 105 Ba 0.99041646998233 0.49718341449680 0.37921649590418 137.327 > 105 106 Ba 0.99041646998233 0.49718341449680 0.87921649590418 137.327 > 105 107 Ba 0.49718341449680 0.50676694451447 0.12921649590418 137.327 > 107 108 Ba 0.49718341449680 0.50676694451447 0.62921649590418 137.327 > 107 109 Ba 0.00000000000000 0.00000000000000 0.37265464856349 137.327 > 109 110 Ba 0.00000000000000 0.00000000000000 0.87265464856349 137.327 > 109 111 Ba 0.00000000000000 0.00000000000000 0.12265464856349 137.327 > 111 112 Ba 0.00000000000000 0.00000000000000 0.62265464856349 137.327 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0652896 0.0000001 0.0000000 -0.0000001 3.0652896 0.0000000 0.0000000 0.0000000 3.0644188 -------------------------- Born effective charges -------------------------- 1 O -1.6431113 -0.0210873 0.0000000 0.0210873 -1.6431113 0.0000000 -0.0000000 0.0000000 -2.5439004 2 O -1.6431113 -0.0210873 0.0000000 0.0210873 -1.6431113 0.0000000 -0.0000000 0.0000000 -2.5439004 3 O -1.9045006 -0.1131284 -0.0052936 -0.1244975 -1.4506351 0.0035123 -0.0057976 0.0009060 -2.4380478 4 O -1.4612064 -0.1314385 -0.0056886 -0.1428076 -1.8939292 -0.0028282 -0.0036834 -0.0045678 -2.4380478 5 O -1.6669965 0.2616205 0.0003950 0.2502515 -1.6881392 0.0063405 -0.0021141 0.0054739 -2.4380478 6 O -1.6669965 0.2616205 -0.0003950 0.2502515 -1.6881392 -0.0063405 0.0021141 -0.0054739 -2.4380478 7 O -1.4612064 -0.1314385 0.0056886 -0.1428076 -1.8939292 0.0028282 0.0036834 0.0045678 -2.4380478 8 O -1.9045006 -0.1131284 0.0052936 -0.1244975 -1.4506351 -0.0035123 0.0057976 -0.0009060 -2.4380478 9 O -2.0398748 0.1926018 0.3285088 0.2233736 -1.8767031 -0.1482580 0.3878435 -0.1730111 -1.7049845 10 O -2.0976186 -0.1900351 0.2926496 -0.1592633 -1.8189593 0.2103680 0.3437537 0.2493767 -1.7049845 11 O -1.7373734 -0.0487243 0.0358592 -0.0179525 -2.1792044 -0.3586260 0.0440897 -0.4223879 -1.7049845 12 O -1.7373734 -0.0487243 -0.0358592 -0.0179525 -2.1792044 0.3586260 -0.0440897 0.4223879 -1.7049845 13 O -2.0976186 -0.1900351 -0.2926496 -0.1592633 -1.8189593 -0.2103680 -0.3437537 -0.2493767 -1.7049845 14 O -2.0398748 0.1926018 -0.3285088 0.2233736 -1.8767031 0.1482580 -0.3878435 0.1730111 -1.7049845 15 O -1.7886335 -0.0635573 -0.0611701 -0.0362194 -2.2204424 0.3012158 -0.0717743 0.3431495 -1.6415630 16 O -2.0692856 0.1982540 -0.2914456 0.2255918 -1.9397903 0.0976330 -0.3330634 0.1094164 -1.6415630 17 O -2.1556948 -0.1757035 0.2302755 -0.1483657 -1.8533811 0.2035828 0.2612891 0.2337331 -1.6415630 18 O -2.1556948 -0.1757035 -0.2302755 -0.1483657 -1.8533811 -0.2035828 -0.2612891 -0.2337331 -1.6415630 19 O -2.0692856 0.1982540 0.2914456 0.2255918 -1.9397903 -0.0976330 0.3330634 -0.1094164 -1.6415630 20 O -1.7886335 -0.0635573 0.0611701 -0.0362194 -2.2204424 -0.3012158 0.0717743 -0.3431495 -1.6415630 21 O -2.1471250 0.0939508 0.1506780 0.0867433 -1.8250263 -0.3382559 0.1767612 -0.3528809 -1.7093977 22 O -1.9837938 -0.1810426 0.3682772 -0.1882501 -1.9883574 -0.0386370 0.3939844 -0.0233608 -1.7093977 23 O -1.8273081 0.0979030 -0.2175992 0.0906956 -2.1448431 -0.2996189 -0.2172232 -0.3295201 -1.7093977 24 O -1.8273081 0.0979030 0.2175992 0.0906956 -2.1448431 0.2996189 0.2172232 0.3295201 -1.7093977 25 O -2.0530367 0.1938866 -0.3385234 0.1469241 -1.8647897 0.0370909 -0.3645092 0.0768323 -1.7312143 26 O -2.0594268 -0.1432348 -0.2013833 -0.1901972 -1.8583996 -0.2746244 -0.2487933 -0.2772580 -1.7312143 27 O -1.7642761 0.0197919 -0.1371401 -0.0271706 -2.1535503 0.3117153 -0.1157158 0.3540904 -1.7312143 28 O -1.7642761 0.0197919 0.1371401 -0.0271706 -2.1535503 -0.3117153 0.1157158 -0.3540904 -1.7312143 29 O -2.0594268 -0.1432348 0.2013833 -0.1901972 -1.8583996 0.2746244 0.2487933 0.2772580 -1.7312143 30 O -2.0530367 0.1938866 0.3385234 0.1469241 -1.8647897 -0.0370909 0.3645092 -0.0768323 -1.7312143 31 O -2.1471250 0.0939508 -0.1506780 0.0867433 -1.8250263 0.3382559 -0.1767612 0.3528809 -1.7093977 32 O -1.9837938 -0.1810426 -0.3682772 -0.1882501 -1.9883574 0.0386370 -0.3939844 0.0233608 -1.7093977 33 Al 2.5290099 0.0191297 0.0000000 -0.0191297 2.5290099 0.0000000 -0.0000000 0.0000000 2.3641019 34 Al 2.5290099 0.0191297 0.0000000 -0.0191297 2.5290099 0.0000000 -0.0000000 0.0000000 2.3641019 35 Al 2.4948980 0.0001448 0.0000000 -0.0001448 2.4948980 0.0000000 -0.0000000 0.0000000 2.3186939 36 Al 2.4948980 0.0001448 0.0000000 -0.0001448 2.4948980 0.0000000 -0.0000000 0.0000000 2.3186939 37 Al 2.4979861 -0.0027425 0.0067959 -0.0049759 2.5758932 -0.0122216 0.0161552 -0.0330941 2.3497034 38 Al 2.5597586 -0.0306885 0.0139821 -0.0329219 2.5141207 -0.0002254 0.0367379 -0.0025562 2.3497034 39 Al 2.5530743 0.0367811 -0.0071862 0.0345477 2.5208050 -0.0119962 -0.0205827 -0.0305378 2.3497034 40 Al 2.5530743 0.0367811 0.0071862 0.0345477 2.5208050 0.0119962 0.0205827 0.0305378 2.3497034 41 Al 2.5597586 -0.0306885 -0.0139821 -0.0329219 2.5141207 0.0002254 -0.0367379 0.0025562 2.3497034 42 Al 2.4979861 -0.0027425 -0.0067959 -0.0049759 2.5758932 0.0122216 -0.0161552 0.0330941 2.3497034 43 Al 2.5297815 0.0022477 0.0128683 0.0056221 2.5341473 0.0174299 -0.0525326 0.0430104 2.3408330 44 Al 2.5296481 -0.0055451 -0.0086606 -0.0021706 2.5342807 0.0198592 -0.0635144 -0.0239893 2.3408330 45 Al 2.5364635 -0.0017643 0.0215289 0.0016102 2.5274653 -0.0024293 0.0109818 0.0669997 2.3408330 46 Al 2.5364635 -0.0017643 -0.0215289 0.0016102 2.5274653 0.0024293 -0.0109818 -0.0669997 2.3408330 47 Al 2.5296481 -0.0055451 0.0086606 -0.0021706 2.5342807 -0.0198592 0.0635144 0.0239893 2.3408330 48 Al 2.5297815 0.0022477 -0.0128683 0.0056221 2.5341473 -0.0174299 0.0525326 -0.0430104 2.3408330 49 Ba 2.4054558 0.0253711 0.0128227 0.0022817 2.6745298 0.0120681 0.0024445 0.0106854 2.8521262 50 Ba 2.5952873 -0.1118810 -0.0040399 -0.1349703 2.4846983 0.0171389 -0.0080316 0.0074597 2.8521262 51 Ba 2.6192353 0.1211439 0.0168627 0.0980546 2.4607503 -0.0050707 0.0104761 0.0032257 2.8521262 52 Ba 2.6192353 0.1211439 -0.0168627 0.0980546 2.4607503 0.0050707 -0.0104761 -0.0032257 2.8521262 53 Ba 2.5952873 -0.1118810 0.0040399 -0.1349703 2.4846983 -0.0171389 0.0080316 -0.0074597 2.8521262 54 Ba 2.4054558 0.0253711 -0.0128227 0.0022817 2.6745298 -0.0120681 -0.0024445 -0.0106854 2.8521262 55 Ba 2.5486635 -0.0422537 0.0000000 0.0422536 2.5486635 0.0000000 -0.0000000 0.0000000 2.9087390 56 Ba 2.5486635 -0.0422537 0.0000000 0.0422536 2.5486635 0.0000000 -0.0000000 0.0000000 2.9087390 ---------------------------------------------------------------------------- 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[ 5, 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] Computing fc3[ 17, 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] Computing fc3[ 29, 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] Computing fc3[ 41, 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] 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] Computing fc3[ 65, 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[ 69, 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[ 73, 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] Computing fc3[ 85, 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] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yx) -0.00000001 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:06:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:06:40]------------------------- 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): [1 1 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3 (173) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.464211410543765 0.000000000000000 0.000000000000000 b -5.232105705271882 9.062272912101895 0.000000000000000 c 0.000000000000000 0.000000000000000 8.776647900000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.24697204066256 15.999 2 O 0.66666666666667 0.33333333333333 0.74697204066256 15.999 3 O 0.21239322116096 0.89364136473576 0.75775862830596 15.999 4 O 0.31875185642520 0.21239322116096 0.25775862830596 15.999 5 O 0.89364136473576 0.68124814357480 0.25775862830596 15.999 6 O 0.10635863526424 0.31875185642520 0.75775862830596 15.999 7 O 0.68124814357480 0.78760677883904 0.75775862830596 15.999 8 O 0.78760677883904 0.10635863526424 0.25775862830596 15.999 9 O 0.32323605233868 0.82226726639384 0.50327891683437 15.999 10 O 0.50096878594483 0.32323605233868 0.00327891683437 15.999 11 O 0.82226726639384 0.49903121405516 0.00327891683437 15.999 12 O 0.17773273360616 0.50096878594483 0.50327891683437 15.999 13 O 0.49903121405516 0.67676394766132 0.50327891683437 15.999 14 O 0.67676394766132 0.17773273360616 0.00327891683437 15.999 15 O 0.68360930562125 0.50309790634246 0.48832303778905 15.999 16 O 0.18051139927879 0.68360930562125 0.98832303778905 15.999 17 O 0.50309790634246 0.81948860072121 0.98832303778905 15.999 18 O 0.49690209365754 0.18051139927879 0.48832303778905 15.999 19 O 0.81948860072121 0.31639069437875 0.48832303778905 15.999 20 O 0.31639069437875 0.49690209365754 0.98832303778905 15.999 21 O 0.31446088234464 0.31479315681238 0.54930978903864 15.999 22 O 0.99966772553225 0.31446088234464 0.04930978903864 15.999 23 O 0.31479315681238 0.00033227446775 0.04930978903864 15.999 24 O 0.68520684318762 0.99966772553225 0.54930978903864 15.999 25 O 0.17894339578271 0.17541202710081 0.97886115082670 15.999 26 O 0.00353136868190 0.17894339578271 0.47886115082670 15.999 27 O 0.17541202710081 0.99646863131810 0.47886115082670 15.999 28 O 0.82458797289919 0.00353136868190 0.97886115082670 15.999 29 O 0.99646863131810 0.82105660421729 0.97886115082670 15.999 30 O 0.82105660421729 0.82458797289919 0.47886115082670 15.999 31 O 0.68553911765536 0.68520684318762 0.04930978903864 15.999 32 O 0.00033227446775 0.68553911765536 0.54930978903864 15.999 33 Al 0.33333333333333 0.66666666666667 0.04520932503729 26.982 34 Al 0.66666666666667 0.33333333333333 0.54520932503729 26.982 35 Al 0.33333333333333 0.66666666666667 0.44879561587765 26.982 36 Al 0.66666666666667 0.33333333333333 0.94879561587766 26.982 37 Al 0.17427167488651 0.84697202687696 0.95117209090623 26.982 38 Al 0.32729964800956 0.17427167488651 0.45117209090623 26.982 39 Al 0.84697202687696 0.67270035199044 0.45117209090623 26.982 40 Al 0.15302797312304 0.32729964800956 0.95117209090623 26.982 41 Al 0.67270035199044 0.82572832511349 0.95117209090623 26.982 42 Al 0.82572832511349 0.15302797312304 0.45117209090623 26.982 43 Al 0.17612134126672 0.84543310872455 0.56443462825586 26.982 44 Al 0.33068823254217 0.17612134126672 0.06443462825586 26.982 45 Al 0.84543310872455 0.66931176745783 0.06443462825586 26.982 46 Al 0.15456689127545 0.33068823254217 0.56443462825586 26.982 47 Al 0.66931176745783 0.82387865873328 0.56443462825586 26.982 48 Al 0.82387865873328 0.15456689127545 0.06443462825586 26.982 49 Ba 0.50281658550320 0.49323305548553 0.75843299180836 137.327 50 Ba 0.00958353001767 0.50281658550320 0.25843299180836 137.327 51 Ba 0.49323305548553 0.99041646998233 0.25843299180836 137.327 52 Ba 0.50676694451447 0.00958353001767 0.75843299180836 137.327 53 Ba 0.99041646998233 0.49718341449680 0.75843299180836 137.327 54 Ba 0.49718341449680 0.50676694451447 0.25843299180836 137.327 55 Ba 0.00000000000000 0.00000000000000 0.74530929712698 137.327 56 Ba 0.00000000000000 0.00000000000000 0.24530929712698 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.464211410543765 0.000000000000000 0.000000000000000 b -5.232105705271882 9.062272912101895 0.000000000000000 c 0.000000000000000 0.000000000000000 17.553295800000001 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.12348602033128 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.62348602033128 15.999 > 1 3 O 0.66666666666667 0.33333333333333 0.37348602033128 15.999 > 3 4 O 0.66666666666667 0.33333333333333 0.87348602033128 15.999 > 3 5 O 0.21239322116096 0.89364136473576 0.37887931415298 15.999 > 5 6 O 0.21239322116096 0.89364136473576 0.87887931415298 15.999 > 5 7 O 0.31875185642520 0.21239322116096 0.12887931415298 15.999 > 7 8 O 0.31875185642520 0.21239322116096 0.62887931415298 15.999 > 7 9 O 0.89364136473576 0.68124814357480 0.12887931415298 15.999 > 9 10 O 0.89364136473576 0.68124814357480 0.62887931415298 15.999 > 9 11 O 0.10635863526424 0.31875185642520 0.37887931415298 15.999 > 11 12 O 0.10635863526424 0.31875185642520 0.87887931415298 15.999 > 11 13 O 0.68124814357480 0.78760677883904 0.37887931415298 15.999 > 13 14 O 0.68124814357480 0.78760677883904 0.87887931415298 15.999 > 13 15 O 0.78760677883904 0.10635863526424 0.12887931415298 15.999 > 15 16 O 0.78760677883904 0.10635863526424 0.62887931415298 15.999 > 15 17 O 0.32323605233868 0.82226726639384 0.25163945841718 15.999 > 17 18 O 0.32323605233868 0.82226726639384 0.75163945841719 15.999 > 17 19 O 0.50096878594483 0.32323605233868 0.00163945841718 15.999 > 19 20 O 0.50096878594483 0.32323605233868 0.50163945841719 15.999 > 19 21 O 0.82226726639384 0.49903121405516 0.00163945841718 15.999 > 21 22 O 0.82226726639384 0.49903121405516 0.50163945841719 15.999 > 21 23 O 0.17773273360616 0.50096878594483 0.25163945841718 15.999 > 23 24 O 0.17773273360616 0.50096878594483 0.75163945841719 15.999 > 23 25 O 0.49903121405516 0.67676394766132 0.25163945841718 15.999 > 25 26 O 0.49903121405516 0.67676394766132 0.75163945841719 15.999 > 25 27 O 0.67676394766132 0.17773273360616 0.00163945841718 15.999 > 27 28 O 0.67676394766132 0.17773273360616 0.50163945841719 15.999 > 27 29 O 0.68360930562125 0.50309790634246 0.24416151889452 15.999 > 29 30 O 0.68360930562125 0.50309790634246 0.74416151889452 15.999 > 29 31 O 0.18051139927879 0.68360930562125 0.49416151889452 15.999 > 31 32 O 0.18051139927879 0.68360930562125 0.99416151889452 15.999 > 31 33 O 0.50309790634246 0.81948860072121 0.49416151889452 15.999 > 33 34 O 0.50309790634246 0.81948860072121 0.99416151889452 15.999 > 33 35 O 0.49690209365754 0.18051139927879 0.24416151889452 15.999 > 35 36 O 0.49690209365754 0.18051139927879 0.74416151889452 15.999 > 35 37 O 0.81948860072121 0.31639069437875 0.24416151889452 15.999 > 37 38 O 0.81948860072121 0.31639069437875 0.74416151889452 15.999 > 37 39 O 0.31639069437875 0.49690209365754 0.49416151889452 15.999 > 39 40 O 0.31639069437875 0.49690209365754 0.99416151889452 15.999 > 39 41 O 0.31446088234464 0.31479315681238 0.27465489451932 15.999 > 41 42 O 0.31446088234464 0.31479315681238 0.77465489451932 15.999 > 41 43 O 0.99966772553225 0.31446088234464 0.02465489451932 15.999 > 43 44 O 0.99966772553225 0.31446088234464 0.52465489451932 15.999 > 43 45 O 0.31479315681238 0.00033227446775 0.02465489451932 15.999 > 45 46 O 0.31479315681238 0.00033227446775 0.52465489451932 15.999 > 45 47 O 0.68520684318762 0.99966772553225 0.27465489451932 15.999 > 47 48 O 0.68520684318762 0.99966772553225 0.77465489451932 15.999 > 47 49 O 0.17894339578271 0.17541202710081 0.48943057541335 15.999 > 49 50 O 0.17894339578271 0.17541202710081 0.98943057541335 15.999 > 49 51 O 0.00353136868190 0.17894339578271 0.23943057541335 15.999 > 51 52 O 0.00353136868190 0.17894339578271 0.73943057541335 15.999 > 51 53 O 0.17541202710081 0.99646863131810 0.23943057541335 15.999 > 53 54 O 0.17541202710081 0.99646863131810 0.73943057541335 15.999 > 53 55 O 0.82458797289919 0.00353136868190 0.48943057541335 15.999 > 55 56 O 0.82458797289919 0.00353136868190 0.98943057541335 15.999 > 55 57 O 0.99646863131810 0.82105660421729 0.48943057541335 15.999 > 57 58 O 0.99646863131810 0.82105660421729 0.98943057541335 15.999 > 57 59 O 0.82105660421729 0.82458797289919 0.23943057541335 15.999 > 59 60 O 0.82105660421729 0.82458797289919 0.73943057541335 15.999 > 59 61 O 0.68553911765536 0.68520684318762 0.02465489451932 15.999 > 61 62 O 0.68553911765536 0.68520684318762 0.52465489451932 15.999 > 61 63 O 0.00033227446775 0.68553911765536 0.27465489451932 15.999 > 63 64 O 0.00033227446775 0.68553911765536 0.77465489451932 15.999 > 63 65 Al 0.33333333333333 0.66666666666667 0.02260466251865 26.982 > 65 66 Al 0.33333333333333 0.66666666666667 0.52260466251865 26.982 > 65 67 Al 0.66666666666667 0.33333333333333 0.27260466251865 26.982 > 67 68 Al 0.66666666666667 0.33333333333333 0.77260466251865 26.982 > 67 69 Al 0.33333333333333 0.66666666666667 0.22439780793883 26.982 > 69 70 Al 0.33333333333333 0.66666666666667 0.72439780793883 26.982 > 69 71 Al 0.66666666666667 0.33333333333333 0.47439780793883 26.982 > 71 72 Al 0.66666666666667 0.33333333333333 0.97439780793883 26.982 > 71 73 Al 0.17427167488651 0.84697202687696 0.47558604545312 26.982 > 73 74 Al 0.17427167488651 0.84697202687696 0.97558604545312 26.982 > 73 75 Al 0.32729964800956 0.17427167488651 0.22558604545312 26.982 > 75 76 Al 0.32729964800956 0.17427167488651 0.72558604545312 26.982 > 75 77 Al 0.84697202687696 0.67270035199044 0.22558604545312 26.982 > 77 78 Al 0.84697202687696 0.67270035199044 0.72558604545312 26.982 > 77 79 Al 0.15302797312304 0.32729964800956 0.47558604545312 26.982 > 79 80 Al 0.15302797312304 0.32729964800956 0.97558604545312 26.982 > 79 81 Al 0.67270035199044 0.82572832511349 0.47558604545312 26.982 > 81 82 Al 0.67270035199044 0.82572832511349 0.97558604545312 26.982 > 81 83 Al 0.82572832511349 0.15302797312304 0.22558604545312 26.982 > 83 84 Al 0.82572832511349 0.15302797312304 0.72558604545312 26.982 > 83 85 Al 0.17612134126672 0.84543310872455 0.28221731412793 26.982 > 85 86 Al 0.17612134126672 0.84543310872455 0.78221731412793 26.982 > 85 87 Al 0.33068823254217 0.17612134126672 0.03221731412793 26.982 > 87 88 Al 0.33068823254217 0.17612134126672 0.53221731412793 26.982 > 87 89 Al 0.84543310872455 0.66931176745783 0.03221731412793 26.982 > 89 90 Al 0.84543310872455 0.66931176745783 0.53221731412793 26.982 > 89 91 Al 0.15456689127545 0.33068823254217 0.28221731412793 26.982 > 91 92 Al 0.15456689127545 0.33068823254217 0.78221731412793 26.982 > 91 93 Al 0.66931176745783 0.82387865873328 0.28221731412793 26.982 > 93 94 Al 0.66931176745783 0.82387865873328 0.78221731412793 26.982 > 93 95 Al 0.82387865873328 0.15456689127545 0.03221731412793 26.982 > 95 96 Al 0.82387865873328 0.15456689127545 0.53221731412793 26.982 > 95 97 Ba 0.50281658550320 0.49323305548553 0.37921649590418 137.327 > 97 98 Ba 0.50281658550320 0.49323305548553 0.87921649590418 137.327 > 97 99 Ba 0.00958353001767 0.50281658550320 0.12921649590418 137.327 > 99 100 Ba 0.00958353001767 0.50281658550320 0.62921649590418 137.327 > 99 101 Ba 0.49323305548553 0.99041646998233 0.12921649590418 137.327 > 101 102 Ba 0.49323305548553 0.99041646998233 0.62921649590418 137.327 > 101 103 Ba 0.50676694451447 0.00958353001767 0.37921649590418 137.327 > 103 104 Ba 0.50676694451447 0.00958353001767 0.87921649590418 137.327 > 103 105 Ba 0.99041646998233 0.49718341449680 0.37921649590418 137.327 > 105 106 Ba 0.99041646998233 0.49718341449680 0.87921649590418 137.327 > 105 107 Ba 0.49718341449680 0.50676694451447 0.12921649590418 137.327 > 107 108 Ba 0.49718341449680 0.50676694451447 0.62921649590418 137.327 > 107 109 Ba 0.00000000000000 0.00000000000000 0.37265464856349 137.327 > 109 110 Ba 0.00000000000000 0.00000000000000 0.87265464856349 137.327 > 109 111 Ba 0.00000000000000 0.00000000000000 0.12265464856349 137.327 > 111 112 Ba 0.00000000000000 0.00000000000000 0.62265464856349 137.327 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0652896 0.0000001 0.0000000 -0.0000001 3.0652896 0.0000000 0.0000000 0.0000000 3.0644188 -------------------------- Born effective charges -------------------------- 1 O -1.6431113 -0.0210873 0.0000000 0.0210873 -1.6431113 0.0000000 -0.0000000 0.0000000 -2.5439004 2 O -1.6431113 -0.0210873 0.0000000 0.0210873 -1.6431113 0.0000000 -0.0000000 0.0000000 -2.5439004 3 O -1.9045006 -0.1131284 -0.0052936 -0.1244975 -1.4506351 0.0035123 -0.0057976 0.0009060 -2.4380478 4 O -1.4612064 -0.1314385 -0.0056886 -0.1428076 -1.8939292 -0.0028282 -0.0036834 -0.0045678 -2.4380478 5 O -1.6669965 0.2616205 0.0003950 0.2502515 -1.6881392 0.0063405 -0.0021141 0.0054739 -2.4380478 6 O -1.6669965 0.2616205 -0.0003950 0.2502515 -1.6881392 -0.0063405 0.0021141 -0.0054739 -2.4380478 7 O -1.4612064 -0.1314385 0.0056886 -0.1428076 -1.8939292 0.0028282 0.0036834 0.0045678 -2.4380478 8 O -1.9045006 -0.1131284 0.0052936 -0.1244975 -1.4506351 -0.0035123 0.0057976 -0.0009060 -2.4380478 9 O -2.0398748 0.1926018 0.3285088 0.2233736 -1.8767031 -0.1482580 0.3878435 -0.1730111 -1.7049845 10 O -2.0976186 -0.1900351 0.2926496 -0.1592633 -1.8189593 0.2103680 0.3437537 0.2493767 -1.7049845 11 O -1.7373734 -0.0487243 0.0358592 -0.0179525 -2.1792044 -0.3586260 0.0440897 -0.4223879 -1.7049845 12 O -1.7373734 -0.0487243 -0.0358592 -0.0179525 -2.1792044 0.3586260 -0.0440897 0.4223879 -1.7049845 13 O -2.0976186 -0.1900351 -0.2926496 -0.1592633 -1.8189593 -0.2103680 -0.3437537 -0.2493767 -1.7049845 14 O -2.0398748 0.1926018 -0.3285088 0.2233736 -1.8767031 0.1482580 -0.3878435 0.1730111 -1.7049845 15 O -1.7886335 -0.0635573 -0.0611701 -0.0362194 -2.2204424 0.3012158 -0.0717743 0.3431495 -1.6415630 16 O -2.0692856 0.1982540 -0.2914456 0.2255918 -1.9397903 0.0976330 -0.3330634 0.1094164 -1.6415630 17 O -2.1556948 -0.1757035 0.2302755 -0.1483657 -1.8533811 0.2035828 0.2612891 0.2337331 -1.6415630 18 O -2.1556948 -0.1757035 -0.2302755 -0.1483657 -1.8533811 -0.2035828 -0.2612891 -0.2337331 -1.6415630 19 O -2.0692856 0.1982540 0.2914456 0.2255918 -1.9397903 -0.0976330 0.3330634 -0.1094164 -1.6415630 20 O -1.7886335 -0.0635573 0.0611701 -0.0362194 -2.2204424 -0.3012158 0.0717743 -0.3431495 -1.6415630 21 O -2.1471250 0.0939508 0.1506780 0.0867433 -1.8250263 -0.3382559 0.1767612 -0.3528809 -1.7093977 22 O -1.9837938 -0.1810426 0.3682772 -0.1882501 -1.9883574 -0.0386370 0.3939844 -0.0233608 -1.7093977 23 O -1.8273081 0.0979030 -0.2175992 0.0906956 -2.1448431 -0.2996189 -0.2172232 -0.3295201 -1.7093977 24 O -1.8273081 0.0979030 0.2175992 0.0906956 -2.1448431 0.2996189 0.2172232 0.3295201 -1.7093977 25 O -2.0530367 0.1938866 -0.3385234 0.1469241 -1.8647897 0.0370909 -0.3645092 0.0768323 -1.7312143 26 O -2.0594268 -0.1432348 -0.2013833 -0.1901972 -1.8583996 -0.2746244 -0.2487933 -0.2772580 -1.7312143 27 O -1.7642761 0.0197919 -0.1371401 -0.0271706 -2.1535503 0.3117153 -0.1157158 0.3540904 -1.7312143 28 O -1.7642761 0.0197919 0.1371401 -0.0271706 -2.1535503 -0.3117153 0.1157158 -0.3540904 -1.7312143 29 O -2.0594268 -0.1432348 0.2013833 -0.1901972 -1.8583996 0.2746244 0.2487933 0.2772580 -1.7312143 30 O -2.0530367 0.1938866 0.3385234 0.1469241 -1.8647897 -0.0370909 0.3645092 -0.0768323 -1.7312143 31 O -2.1471250 0.0939508 -0.1506780 0.0867433 -1.8250263 0.3382559 -0.1767612 0.3528809 -1.7093977 32 O -1.9837938 -0.1810426 -0.3682772 -0.1882501 -1.9883574 0.0386370 -0.3939844 0.0233608 -1.7093977 33 Al 2.5290099 0.0191297 0.0000000 -0.0191297 2.5290099 0.0000000 -0.0000000 0.0000000 2.3641019 34 Al 2.5290099 0.0191297 0.0000000 -0.0191297 2.5290099 0.0000000 -0.0000000 0.0000000 2.3641019 35 Al 2.4948980 0.0001448 0.0000000 -0.0001448 2.4948980 0.0000000 -0.0000000 0.0000000 2.3186939 36 Al 2.4948980 0.0001448 0.0000000 -0.0001448 2.4948980 0.0000000 -0.0000000 0.0000000 2.3186939 37 Al 2.4979861 -0.0027425 0.0067959 -0.0049759 2.5758932 -0.0122216 0.0161552 -0.0330941 2.3497034 38 Al 2.5597586 -0.0306885 0.0139821 -0.0329219 2.5141207 -0.0002254 0.0367379 -0.0025562 2.3497034 39 Al 2.5530743 0.0367811 -0.0071862 0.0345477 2.5208050 -0.0119962 -0.0205827 -0.0305378 2.3497034 40 Al 2.5530743 0.0367811 0.0071862 0.0345477 2.5208050 0.0119962 0.0205827 0.0305378 2.3497034 41 Al 2.5597586 -0.0306885 -0.0139821 -0.0329219 2.5141207 0.0002254 -0.0367379 0.0025562 2.3497034 42 Al 2.4979861 -0.0027425 -0.0067959 -0.0049759 2.5758932 0.0122216 -0.0161552 0.0330941 2.3497034 43 Al 2.5297815 0.0022477 0.0128683 0.0056221 2.5341473 0.0174299 -0.0525326 0.0430104 2.3408330 44 Al 2.5296481 -0.0055451 -0.0086606 -0.0021706 2.5342807 0.0198592 -0.0635144 -0.0239893 2.3408330 45 Al 2.5364635 -0.0017643 0.0215289 0.0016102 2.5274653 -0.0024293 0.0109818 0.0669997 2.3408330 46 Al 2.5364635 -0.0017643 -0.0215289 0.0016102 2.5274653 0.0024293 -0.0109818 -0.0669997 2.3408330 47 Al 2.5296481 -0.0055451 0.0086606 -0.0021706 2.5342807 -0.0198592 0.0635144 0.0239893 2.3408330 48 Al 2.5297815 0.0022477 -0.0128683 0.0056221 2.5341473 -0.0174299 0.0525326 -0.0430104 2.3408330 49 Ba 2.4054558 0.0253711 0.0128227 0.0022817 2.6745298 0.0120681 0.0024445 0.0106854 2.8521262 50 Ba 2.5952873 -0.1118810 -0.0040399 -0.1349703 2.4846983 0.0171389 -0.0080316 0.0074597 2.8521262 51 Ba 2.6192353 0.1211439 0.0168627 0.0980546 2.4607503 -0.0050707 0.0104761 0.0032257 2.8521262 52 Ba 2.6192353 0.1211439 -0.0168627 0.0980546 2.4607503 0.0050707 -0.0104761 -0.0032257 2.8521262 53 Ba 2.5952873 -0.1118810 0.0040399 -0.1349703 2.4846983 -0.0171389 0.0080316 -0.0074597 2.8521262 54 Ba 2.4054558 0.0253711 -0.0128227 0.0022817 2.6745298 -0.0120681 -0.0024445 -0.0106854 2.8521262 55 Ba 2.5486635 -0.0422537 0.0000000 0.0422536 2.5486635 0.0000000 -0.0000000 0.0000000 2.9087390 56 Ba 2.5486635 -0.0422537 0.0000000 0.0422536 2.5486635 0.0000000 -0.0000000 0.0000000 2.9087390 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 6 ] 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: 0.44, Number of G-points: 283, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.472 ( -0.000 -0.000 0.000) 0.000 1.472 ( -0.000 0.000 0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.870 ( -0.000 0.000 -0.000) 0.000 1.957 ( -0.000 0.000 -0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 -0.000) 0.000 2.121 ( -0.000 0.000 0.000) 0.000 2.250 ( -0.000 0.000 0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.333 ( -0.000 -0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.559 ( 0.000 0.000 0.000) 0.000 2.559 ( 0.000 0.000 0.000) 0.000 2.570 ( -0.000 0.000 -0.000) 0.000 2.570 ( 0.000 0.000 -0.000) 0.000 2.697 ( -0.000 0.000 0.000) 0.000 2.735 ( 0.000 0.000 0.000) 0.000 2.735 ( 0.000 0.000 -0.000) 0.000 2.923 ( 0.000 0.000 -0.000) 0.000 2.983 ( -0.000 0.000 -0.000) 0.000 2.983 ( -0.000 0.000 -0.000) 0.000 3.076 ( -0.000 0.000 0.000) 0.000 3.076 ( 0.000 0.000 0.000) 0.000 3.430 ( 0.000 -0.000 -0.000) 0.000 3.482 ( 0.000 0.000 -0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 -0.000 -0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.986 ( 0.000 0.000 -0.000) 0.000 3.986 ( 0.000 0.000 0.000) 0.000 4.314 ( 0.000 0.000 -0.000) 0.000 4.320 ( -0.000 -0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.372 ( -0.000 -0.000 0.000) 0.000 4.862 ( -0.000 0.000 0.000) 0.000 4.862 ( 0.000 0.000 -0.000) 0.000 5.105 ( -0.000 0.000 0.000) 0.000 5.511 ( 0.000 0.000 0.000) 0.000 5.785 ( -0.000 0.000 0.000) 0.000 5.785 ( -0.000 0.000 0.000) 0.000 5.950 ( 0.000 -0.000 -0.000) 0.000 5.950 ( -0.000 0.000 0.000) 0.000 6.150 ( 0.000 0.000 0.000) 0.000 6.150 ( -0.000 0.000 0.000) 0.000 6.339 ( 0.000 -0.000 0.000) 0.000 6.565 ( 0.000 0.000 -0.000) 0.000 6.757 ( -0.000 0.000 -0.000) 0.000 6.757 ( -0.000 0.000 -0.000) 0.000 7.043 ( -0.000 -0.000 -0.000) 0.000 7.095 ( -0.000 0.000 0.000) 0.000 7.095 ( -0.000 0.000 0.000) 0.000 7.226 ( 0.000 0.000 0.000) 0.000 7.378 ( -0.000 -0.000 -0.000) 0.000 7.378 ( 0.000 -0.000 0.000) 0.000 7.549 ( 0.000 -0.000 -0.000) 0.000 7.549 ( 0.000 0.000 0.000) 0.000 7.730 ( 0.000 0.000 0.000) 0.000 7.730 ( 0.000 0.000 0.000) 0.000 7.756 ( -0.000 -0.000 -0.000) 0.000 7.954 ( 0.000 0.000 0.000) 0.000 8.049 ( -0.000 0.000 0.000) 0.000 8.049 ( 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 8.401 ( 0.000 -0.000 0.000) 0.000 8.401 ( 0.000 0.000 -0.000) 0.000 8.466 ( 0.000 0.000 0.000) 0.000 8.735 ( 0.000 0.000 0.000) 0.000 9.540 ( 0.000 -0.000 0.000) 0.000 9.719 ( -0.000 -0.000 0.000) 0.000 9.844 ( -0.000 -0.000 0.000) 0.000 9.844 ( -0.000 -0.000 -0.000) 0.000 10.364 ( 0.000 -0.000 0.000) 0.000 10.364 ( 0.000 0.000 -0.000) 0.000 10.447 ( -0.000 0.000 0.000) 0.000 10.447 ( -0.000 0.000 0.000) 0.000 10.580 ( 0.000 0.000 0.000) 0.000 10.580 ( -0.000 0.000 0.000) 0.000 10.589 ( 0.000 0.000 -0.000) 0.000 10.598 ( 0.000 0.000 -0.000) 0.000 10.790 ( 0.000 0.000 0.000) 0.000 10.790 ( 0.000 0.000 -0.000) 0.000 10.949 ( 0.000 0.000 0.000) 0.000 11.256 ( 0.000 0.000 0.000) 0.000 11.256 ( -0.000 0.000 0.000) 0.000 11.271 ( 0.000 0.000 0.000) 0.000 11.519 ( 0.000 0.000 -0.000) 0.000 11.610 ( -0.000 -0.000 0.000) 0.000 11.610 ( 0.000 0.000 0.000) 0.000 11.635 ( 0.000 -0.000 0.000) 0.000 11.918 ( -0.000 0.000 -0.000) 0.000 11.918 ( 0.000 0.000 -0.000) 0.000 11.945 ( -0.000 0.000 0.000) 0.000 12.298 ( 0.000 -0.000 0.000) 0.000 12.298 ( 0.000 -0.000 0.000) 0.000 12.333 ( -0.000 0.000 0.000) 0.000 12.333 ( -0.000 0.000 0.000) 0.000 12.463 ( -0.000 -0.000 -0.000) 0.000 12.804 ( -0.000 0.000 0.000) 0.000 13.503 ( -0.000 0.000 0.000) 0.000 13.503 ( -0.000 0.000 -0.000) 0.000 13.653 ( 0.000 0.000 0.000) 0.000 14.710 ( -0.000 -0.000 -0.000) 0.000 14.838 ( -0.000 -0.000 0.000) 0.000 15.295 ( 0.000 -0.000 0.000) 0.000 15.295 ( -0.000 0.000 0.000) 0.000 15.596 ( -0.000 0.000 0.000) 0.000 15.596 ( 0.000 0.000 0.000) 0.000 16.458 ( 0.000 0.000 -0.000) 0.000 16.889 ( 0.000 0.000 0.000) 0.000 17.315 ( 0.000 0.000 0.000) 0.000 17.668 ( 0.000 0.000 0.000) 0.000 17.668 ( 0.000 0.000 0.000) 0.000 17.941 ( -0.000 0.000 -0.000) 0.000 17.941 ( 0.000 0.000 -0.000) 0.000 17.943 ( 0.000 0.000 0.000) 0.000 18.568 ( 0.000 -0.000 0.000) 0.000 18.650 ( -0.000 0.000 0.000) 0.000 18.650 ( 0.000 0.000 0.000) 0.000 18.666 ( -0.000 0.000 0.000) 0.000 18.666 ( -0.000 0.000 0.000) 0.000 19.047 ( 0.000 0.000 0.000) 0.000 19.047 ( 0.000 0.000 0.000) 0.000 19.573 ( -0.000 0.000 -0.000) 0.000 19.573 ( 0.000 0.000 0.000) 0.000 20.024 ( 0.000 0.000 0.000) 0.000 20.462 ( -0.000 0.000 -0.000) 0.000 20.462 ( 0.000 0.000 0.000) 0.000 20.632 ( -0.000 -0.000 0.000) 0.000 23.448 ( -0.000 0.000 -0.000) 0.000 23.896 ( 0.000 0.000 -0.000) 0.000 23.896 ( 0.000 0.000 0.000) 0.000 23.907 ( -0.000 0.000 0.000) 0.000 23.907 ( -0.000 0.000 -0.000) 0.000 24.097 ( -0.000 0.000 -0.000) 0.000 24.143 ( -0.000 0.000 -0.000) 0.000 24.262 ( 0.000 0.000 -0.000) 0.000 24.299 ( 0.000 -0.000 0.000) 0.000 24.299 ( -0.000 0.000 0.000) 0.000 24.440 ( -0.000 0.000 0.000) 0.000 24.440 ( 0.000 0.000 0.000) 0.000 24.691 ( -0.000 -0.000 0.000) 0.000 25.123 ( -0.000 -0.000 0.000) 0.000 25.123 ( -0.000 0.000 0.000) 0.000 25.268 ( 0.000 0.000 0.000) 0.000 25.268 ( 0.000 -0.000 0.000) 0.000 25.291 ( 0.000 0.000 -0.000) 0.000 25.755 ( 0.000 0.000 -0.000) 0.000 25.794 ( 0.000 0.000 -0.000) 0.000 26.105 ( 0.000 0.000 -0.000) 0.000 26.105 ( -0.000 -0.000 -0.000) 0.000 26.120 ( -0.000 0.000 0.000) 0.000 26.120 ( -0.000 0.000 -0.000) 0.000 26.328 ( 0.000 0.000 -0.000) 0.000 26.608 ( 0.000 0.000 0.000) 0.000 26.748 ( -0.000 0.000 0.000) 0.000 26.748 ( -0.000 0.000 -0.000) 0.000 26.955 ( 0.000 0.000 0.000) 0.000 27.210 ( 0.000 0.000 0.000) 0.000 27.210 ( 0.000 0.000 0.000) 0.000 27.364 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 25.444 14.632 0.000) 29.351 0.596 ( 27.389 15.375 0.000) 31.410 0.991 ( 41.768 24.492 0.000) 48.419 1.374 ( -6.891 -2.134 0.000) 7.214 1.477 ( 0.996 -1.939 0.000) 2.180 1.729 ( -1.943 0.482 0.000) 2.002 1.815 ( 3.277 0.660 0.000) 3.343 1.964 ( 0.671 1.204 0.000) 1.378 1.998 ( -3.483 -2.717 0.000) 4.417 2.024 ( 4.332 -0.064 0.000) 4.332 2.044 ( 4.233 4.357 0.000) 6.074 2.067 ( 1.186 1.378 0.000) 1.818 2.202 ( 3.986 1.132 0.000) 4.144 2.245 ( 1.090 2.011 0.000) 2.288 2.381 ( -1.736 -0.944 0.000) 1.976 2.395 ( 3.776 2.572 0.000) 4.569 2.471 ( 1.101 0.385 0.000) 1.167 2.530 ( -1.500 -0.214 0.000) 1.515 2.555 ( 0.964 0.522 0.000) 1.096 2.593 ( 2.104 -1.205 0.000) 2.425 2.626 ( 0.748 1.863 0.000) 2.007 2.649 ( -0.744 -0.172 0.000) 0.764 2.791 ( 3.672 0.479 0.000) 3.703 2.840 ( 6.924 3.889 0.000) 7.941 2.908 ( -3.747 2.538 0.000) 4.526 2.999 ( 6.661 -0.227 0.000) 6.665 3.067 ( 3.646 5.829 0.000) 6.876 3.136 ( 6.437 -2.323 0.000) 6.844 3.179 ( 5.220 6.096 0.000) 8.026 3.383 ( -3.541 -2.041 0.000) 4.087 3.458 ( -1.529 -1.310 0.000) 2.013 3.501 ( -2.873 -0.914 0.000) 3.015 3.605 ( -1.162 -0.962 0.000) 1.509 3.773 ( -3.987 -2.475 0.000) 4.693 3.788 ( 0.229 0.384 0.000) 0.447 3.966 ( -1.893 -0.392 0.000) 1.933 4.166 ( 4.649 3.895 0.000) 6.065 4.177 ( -4.827 -6.311 0.000) 7.946 4.372 ( 0.917 7.068 0.000) 7.127 4.433 ( 6.947 -1.286 0.000) 7.065 4.528 ( 8.874 5.477 0.000) 10.428 4.879 ( 1.188 0.885 0.000) 1.482 4.980 ( -9.448 -5.817 0.000) 11.095 5.364 ( -6.456 -3.380 0.000) 7.287 5.418 ( -8.917 -4.493 0.000) 9.985 5.699 ( -10.990 -5.805 0.000) 12.429 5.757 ( -5.603 -7.133 0.000) 9.070 5.817 ( -12.527 -6.996 0.000) 14.348 5.916 ( 4.602 3.514 0.000) 5.790 5.969 ( -6.899 0.039 0.000) 6.899 6.211 ( 4.409 -1.843 0.000) 4.779 6.525 ( 0.546 3.023 0.000) 3.071 6.652 ( 5.716 2.769 0.000) 6.351 6.732 ( -12.061 -9.524 0.000) 15.368 6.774 ( -6.364 -5.431 0.000) 8.367 6.781 ( -7.033 4.332 0.000) 8.260 6.925 ( -2.112 -6.937 0.000) 7.252 7.067 ( -2.154 -3.125 0.000) 3.795 7.146 ( -2.776 0.381 0.000) 2.802 7.192 ( -7.067 -5.039 0.000) 8.680 7.344 ( -15.479 -3.991 0.000) 15.985 7.432 ( -8.222 -4.573 0.000) 9.408 7.546 ( 3.635 2.070 0.000) 4.183 7.637 ( -2.059 -4.964 0.000) 5.374 7.772 ( -3.916 -5.712 0.000) 6.925 7.895 ( 5.267 8.390 0.000) 9.906 7.955 ( -2.703 -1.722 0.000) 3.205 8.102 ( 6.115 1.323 0.000) 6.256 8.122 ( -0.547 1.098 0.000) 1.227 8.257 ( 5.673 3.988 0.000) 6.934 8.278 ( 1.608 -0.525 0.000) 1.691 8.442 ( 7.274 7.010 0.000) 10.102 8.606 ( 16.402 6.278 0.000) 17.562 8.696 ( 14.439 9.198 0.000) 17.120 8.945 ( 16.525 9.730 0.000) 19.176 9.580 ( 2.943 1.588 0.000) 3.344 9.634 ( -5.385 -3.007 0.000) 6.168 9.860 ( 1.308 0.999 0.000) 1.646 9.953 ( 6.743 3.598 0.000) 7.643 10.249 ( -9.280 -4.468 0.000) 10.299 10.291 ( -5.628 -4.031 0.000) 6.923 10.374 ( -5.927 -3.822 0.000) 7.052 10.424 ( -3.185 -2.059 0.000) 3.793 10.526 ( -2.517 -0.140 0.000) 2.521 10.622 ( 2.345 2.727 0.000) 3.597 10.631 ( 3.270 -0.597 0.000) 3.324 10.687 ( 3.499 2.818 0.000) 4.492 10.791 ( -0.510 -0.431 0.000) 0.668 10.849 ( 4.953 2.637 0.000) 5.611 10.984 ( 4.141 2.271 0.000) 4.722 11.225 ( -1.519 -0.216 0.000) 1.534 11.256 ( 0.644 -1.095 0.000) 1.271 11.350 ( 4.304 3.234 0.000) 5.383 11.486 ( -8.082 -4.555 0.000) 9.277 11.554 ( 2.011 1.147 0.000) 2.315 11.641 ( -0.848 -0.237 0.000) 0.880 11.791 ( 1.422 -0.146 0.000) 1.429 11.829 ( -8.798 -4.129 0.000) 9.719 11.959 ( 1.351 1.019 0.000) 1.692 12.053 ( -1.415 -0.802 0.000) 1.626 12.216 ( -9.896 -4.804 0.000) 11.001 12.266 ( 0.401 -6.317 0.000) 6.330 12.379 ( -3.643 7.977 0.000) 8.770 12.449 ( 3.995 -2.462 0.000) 4.692 12.864 ( 5.530 3.037 0.000) 6.309 13.058 ( 7.660 4.623 0.000) 8.947 13.538 ( 1.496 0.961 0.000) 1.778 13.591 ( 5.036 2.202 0.000) 5.497 13.760 ( 9.535 5.927 0.000) 11.227 14.724 ( -0.269 -0.234 0.000) 0.357 14.806 ( -3.020 -1.672 0.000) 3.452 15.244 ( -3.649 -1.959 0.000) 4.141 15.365 ( 6.256 3.485 0.000) 7.161 15.473 ( -10.948 -6.375 0.000) 12.669 15.591 ( 0.224 0.176 0.000) 0.285 16.338 ( -10.639 -6.106 0.000) 12.266 16.924 ( 3.318 1.922 0.000) 3.834 17.279 ( -3.282 -2.099 0.000) 3.896 17.566 ( -9.500 -4.730 0.000) 10.612 17.640 ( -5.201 -3.313 0.000) 6.167 17.819 ( -8.191 -6.471 0.000) 10.439 17.908 ( -0.627 0.970 0.000) 1.155 18.005 ( -2.149 -0.911 0.000) 2.334 18.492 ( -4.759 -3.555 0.000) 5.941 18.659 ( -0.697 1.627 0.000) 1.770 18.684 ( -1.206 -0.667 0.000) 1.378 18.730 ( 6.513 2.883 0.000) 7.122 19.015 ( -0.251 -0.895 0.000) 0.929 19.079 ( 4.311 0.529 0.000) 4.344 19.292 ( 1.838 4.198 0.000) 4.583 19.636 ( 6.011 2.310 0.000) 6.440 19.977 ( 3.441 2.080 0.000) 4.020 20.040 ( 2.313 1.332 0.000) 2.670 20.461 ( -1.769 -0.735 0.000) 1.916 20.597 ( 10.737 5.942 0.000) 12.272 20.742 ( 10.165 5.911 0.000) 11.758 23.498 ( 4.508 2.603 0.000) 5.205 23.883 ( -0.950 -0.674 0.000) 1.165 23.912 ( -0.433 1.261 0.000) 1.333 23.921 ( 1.839 -0.470 0.000) 1.898 24.079 ( -2.045 -0.819 0.000) 2.203 24.114 ( -2.074 -1.187 0.000) 2.390 24.225 ( 1.382 0.485 0.000) 1.465 24.262 ( 0.060 0.065 0.000) 0.088 24.302 ( 0.330 0.136 0.000) 0.357 24.410 ( -1.326 -2.336 0.000) 2.686 24.435 ( -1.783 1.665 0.000) 2.440 24.477 ( 1.264 -0.263 0.000) 1.292 24.704 ( 1.069 0.618 0.000) 1.234 25.126 ( 0.301 0.141 0.000) 0.332 25.222 ( -2.147 -1.215 0.000) 2.467 25.266 ( -0.280 -0.172 0.000) 0.329 25.352 ( 3.602 2.038 0.000) 4.139 25.722 ( -2.910 -1.383 0.000) 3.222 25.764 ( -2.680 -1.787 0.000) 3.221 25.920 ( -4.429 -3.305 0.000) 5.527 26.036 ( -3.222 0.739 0.000) 3.306 26.135 ( 3.357 -1.751 0.000) 3.786 26.196 ( 2.148 3.022 0.000) 3.708 26.382 ( 5.036 2.945 0.000) 5.833 26.581 ( -3.395 -2.496 0.000) 4.213 26.634 ( -1.455 0.096 0.000) 1.458 26.751 ( 0.852 0.023 0.000) 0.852 26.969 ( 0.894 0.508 0.000) 1.028 27.171 ( -4.067 -1.351 0.000) 4.285 27.210 ( 0.681 -1.110 0.000) 1.302 27.261 ( -1.461 -0.168 0.000) 1.470 27.374 ( 0.869 0.410 0.000) 0.960 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 18.377 11.965 0.000) 21.929 1.114 ( 19.185 7.451 0.000) 20.581 1.266 ( 2.476 4.301 0.000) 4.963 1.429 ( -1.152 -4.164 0.000) 4.321 1.589 ( 0.672 3.765 0.000) 3.824 1.811 ( 8.988 6.685 0.000) 11.201 1.863 ( -5.873 -5.603 0.000) 8.117 1.951 ( 8.799 1.816 0.000) 8.984 1.972 ( -1.810 1.446 0.000) 2.316 2.034 ( -0.708 2.964 0.000) 3.048 2.097 ( 2.410 1.093 0.000) 2.646 2.172 ( 6.738 2.056 0.000) 7.044 2.228 ( 2.875 -1.234 0.000) 3.128 2.305 ( -0.765 1.538 0.000) 1.718 2.376 ( 3.851 1.397 0.000) 4.096 2.445 ( 0.963 -0.001 0.000) 0.963 2.465 ( -2.836 -2.256 0.000) 3.624 2.525 ( -3.964 -2.122 0.000) 4.496 2.537 ( 3.484 3.575 0.000) 4.992 2.598 ( 0.587 1.067 0.000) 1.218 2.654 ( 0.179 4.900 0.000) 4.903 2.746 ( 3.151 -4.475 0.000) 5.473 2.833 ( 5.577 3.049 0.000) 6.356 2.935 ( 4.092 2.975 0.000) 5.059 2.979 ( 4.194 8.698 0.000) 9.656 3.114 ( 4.263 -4.288 0.000) 6.046 3.139 ( -3.370 -1.923 0.000) 3.880 3.195 ( 3.677 3.277 0.000) 4.925 3.334 ( 1.586 -1.718 0.000) 2.338 3.395 ( 1.971 1.497 0.000) 2.475 3.426 ( 0.668 0.502 0.000) 0.835 3.480 ( 5.563 6.168 0.000) 8.306 3.619 ( 4.121 3.240 0.000) 5.242 3.716 ( -0.497 2.090 0.000) 2.149 3.754 ( -0.899 -2.837 0.000) 2.976 3.990 ( 3.275 0.571 0.000) 3.324 4.073 ( -0.387 -1.760 0.000) 1.802 4.286 ( 3.106 0.888 0.000) 3.230 4.443 ( -1.505 -7.282 0.000) 7.436 4.482 ( 1.692 13.515 0.000) 13.620 4.739 ( 11.963 -0.615 0.000) 11.979 4.788 ( -8.053 1.650 0.000) 8.221 4.910 ( 0.757 -4.699 0.000) 4.759 5.150 ( -12.987 -7.324 0.000) 14.910 5.219 ( -7.355 -3.365 0.000) 8.089 5.437 ( -14.021 0.472 0.000) 14.029 5.500 ( -9.080 -8.225 0.000) 12.252 5.618 ( -10.104 -8.357 0.000) 13.113 5.845 ( -7.317 -5.894 0.000) 9.396 5.967 ( -11.800 -5.595 0.000) 13.059 6.130 ( 5.187 -1.683 0.000) 5.453 6.391 ( -1.591 4.476 0.000) 4.750 6.538 ( -8.272 -10.973 0.000) 13.742 6.605 ( -8.039 0.208 0.000) 8.041 6.760 ( -0.004 9.015 0.000) 9.015 6.781 ( 1.587 -6.028 0.000) 6.234 6.887 ( -1.438 -5.421 0.000) 5.609 7.029 ( 1.466 1.257 0.000) 1.932 7.078 ( -2.400 -3.506 0.000) 4.248 7.147 ( -1.631 3.310 0.000) 3.690 7.211 ( -2.649 4.383 0.000) 5.121 7.281 ( -1.628 -4.556 0.000) 4.838 7.502 ( -3.771 -9.995 0.000) 10.682 7.595 ( -1.969 4.157 0.000) 4.600 7.696 ( 0.321 -0.510 0.000) 0.603 7.865 ( -0.132 -0.979 0.000) 0.988 8.000 ( -6.897 -1.232 0.000) 7.006 8.076 ( 1.959 2.263 0.000) 2.993 8.173 ( 2.197 -11.959 0.000) 12.159 8.244 ( -1.763 10.652 0.000) 10.797 8.434 ( 6.431 4.153 0.000) 7.656 8.712 ( 11.024 7.760 0.000) 13.481 8.979 ( 20.446 5.662 0.000) 21.215 9.016 ( 14.065 9.596 0.000) 17.027 9.315 ( 15.109 10.482 0.000) 18.389 9.508 ( -5.850 -3.348 0.000) 6.741 9.615 ( -0.514 -0.696 0.000) 0.865 9.894 ( 0.776 2.135 0.000) 2.272 10.034 ( -2.964 -2.095 0.000) 3.630 10.056 ( -8.041 -3.799 0.000) 8.893 10.163 ( -3.499 -3.023 0.000) 4.624 10.231 ( -4.014 -4.620 0.000) 6.120 10.369 ( -2.460 0.435 0.000) 2.499 10.483 ( -1.893 -1.974 0.000) 2.734 10.649 ( -1.186 3.218 0.000) 3.430 10.713 ( 3.205 0.412 0.000) 3.231 10.746 ( 0.522 2.850 0.000) 2.897 10.800 ( 6.380 -0.113 0.000) 6.381 10.962 ( 5.457 2.447 0.000) 5.980 11.093 ( 5.399 0.589 0.000) 5.431 11.182 ( -5.803 1.530 0.000) 6.001 11.241 ( -1.802 -4.819 0.000) 5.144 11.308 ( -4.672 -4.388 0.000) 6.409 11.417 ( -1.480 3.612 0.000) 3.904 11.572 ( -2.904 -3.019 0.000) 4.188 11.616 ( 2.919 1.878 0.000) 3.471 11.721 ( -2.254 1.613 0.000) 2.772 11.825 ( 2.656 -1.104 0.000) 2.876 11.897 ( -4.884 -2.833 0.000) 5.646 12.005 ( -7.062 -5.429 0.000) 8.908 12.084 ( 2.259 0.589 0.000) 2.335 12.205 ( -2.483 -3.444 0.000) 4.246 12.388 ( -3.829 8.060 0.000) 8.923 12.497 ( 4.222 -3.829 0.000) 5.700 13.017 ( 7.880 4.075 0.000) 8.871 13.221 ( 7.111 5.033 0.000) 8.712 13.531 ( -2.007 -1.848 0.000) 2.729 13.763 ( 10.091 5.370 0.000) 11.431 14.031 ( 14.526 9.042 0.000) 17.110 14.617 ( -8.674 -6.588 0.000) 10.892 14.706 ( -7.364 -2.807 0.000) 7.880 15.166 ( -12.221 -6.717 0.000) 13.945 15.235 ( -0.570 -0.469 0.000) 0.738 15.527 ( 8.441 4.298 0.000) 9.473 15.641 ( 4.399 2.845 0.000) 5.239 16.059 ( -14.337 -8.088 0.000) 16.461 17.024 ( 5.379 3.552 0.000) 6.446 17.190 ( -2.323 -5.373 0.000) 5.853 17.343 ( -13.588 0.748 0.000) 13.608 17.441 ( -8.110 -10.134 0.000) 12.979 17.630 ( -7.899 -4.803 0.000) 9.244 17.961 ( -2.294 -0.321 0.000) 2.317 18.007 ( 7.485 4.206 0.000) 8.586 18.400 ( -2.559 -2.655 0.000) 3.688 18.575 ( -7.042 -3.478 0.000) 7.854 18.653 ( -2.105 1.078 0.000) 2.365 18.860 ( 5.452 1.906 0.000) 5.776 19.072 ( 7.630 -0.376 0.000) 7.639 19.166 ( 3.669 1.940 0.000) 4.150 19.305 ( -4.661 2.897 0.000) 5.488 19.764 ( 6.100 1.752 0.000) 6.347 20.086 ( 6.626 3.934 0.000) 7.706 20.118 ( 3.975 2.261 0.000) 4.573 20.384 ( -5.523 -2.728 0.000) 6.160 20.822 ( 8.945 4.892 0.000) 10.196 20.979 ( 9.796 5.753 0.000) 11.361 23.622 ( 6.672 3.856 0.000) 7.706 23.849 ( -2.492 -1.507 0.000) 2.912 23.913 ( -0.466 0.615 0.000) 0.772 23.951 ( 2.117 -0.364 0.000) 2.148 24.022 ( -3.054 -1.154 0.000) 3.265 24.076 ( -1.783 -0.296 0.000) 1.807 24.249 ( 1.347 -0.627 0.000) 1.486 24.268 ( 0.308 1.004 0.000) 1.051 24.315 ( 1.128 -0.051 0.000) 1.129 24.368 ( -0.969 -1.980 0.000) 2.205 24.411 ( -2.984 1.402 0.000) 3.297 24.491 ( 0.850 -0.450 0.000) 0.962 24.729 ( 1.041 0.608 0.000) 1.205 25.134 ( 0.452 0.122 0.000) 0.468 25.190 ( -0.888 -0.409 0.000) 0.978 25.254 ( -0.774 -0.502 0.000) 0.922 25.436 ( 4.463 2.295 0.000) 5.019 25.642 ( -5.485 -1.465 0.000) 5.678 25.704 ( -1.000 -2.496 0.000) 2.689 25.813 ( -4.894 -2.540 0.000) 5.514 26.024 ( -0.190 1.414 0.000) 1.427 26.162 ( 1.987 -1.674 0.000) 2.598 26.250 ( 2.126 2.730 0.000) 3.460 26.464 ( -6.045 -3.861 0.000) 7.173 26.514 ( 6.223 3.487 0.000) 7.133 26.624 ( -0.922 0.986 0.000) 1.350 26.776 ( 2.219 -0.189 0.000) 2.227 26.982 ( 0.240 0.311 0.000) 0.393 27.064 ( -6.185 -2.793 0.000) 6.786 27.208 ( 0.518 -1.464 0.000) 1.553 27.242 ( -1.091 0.799 0.000) 1.352 27.392 ( 0.747 0.276 0.000) 0.796 ======================= Grid point 3 (4/32) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.413 ( -0.000 -0.000 0.000) 0.000 1.468 ( 0.000 0.000 0.000) 0.000 1.579 ( -0.000 -0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.895 ( 0.000 -0.000 0.000) 0.000 1.946 ( 0.000 0.000 0.000) 0.000 2.013 ( 0.000 -0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.205 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.249 ( -0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.403 ( 0.000 0.000 0.000) 0.000 2.412 ( -0.000 -0.000 0.000) 0.000 2.445 ( 0.000 -0.000 0.000) 0.000 2.522 ( 0.000 0.000 0.000) 0.000 2.572 ( -0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.909 ( -0.000 -0.000 0.000) 0.000 3.076 ( 0.000 0.000 0.000) 0.000 3.110 ( -0.000 -0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.253 ( 0.000 0.000 0.000) 0.000 3.309 ( 0.000 -0.000 0.000) 0.000 3.335 ( -0.000 -0.000 0.000) 0.000 3.443 ( 0.000 0.000 0.000) 0.000 3.592 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.720 ( 0.000 0.000 0.000) 0.000 3.880 ( -0.000 -0.000 0.000) 0.000 3.993 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 4.389 ( 0.000 0.000 0.000) 0.000 4.638 ( 0.000 0.000 0.000) 0.000 4.698 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 -0.000 0.000) 0.000 4.846 ( 0.000 0.000 0.000) 0.000 5.051 ( 0.000 0.000 0.000) 0.000 5.151 ( 0.000 -0.000 0.000) 0.000 5.272 ( 0.000 0.000 0.000) 0.000 5.442 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 -0.000 0.000) 0.000 5.683 ( 0.000 0.000 0.000) 0.000 5.828 ( 0.000 0.000 0.000) 0.000 6.280 ( -0.000 0.000 0.000) 0.000 6.322 ( 0.000 0.000 0.000) 0.000 6.424 ( 0.000 0.000 0.000) 0.000 6.562 ( 0.000 0.000 0.000) 0.000 6.691 ( 0.000 0.000 0.000) 0.000 6.825 ( 0.000 0.000 0.000) 0.000 6.860 ( 0.000 0.000 0.000) 0.000 6.994 ( 0.000 0.000 0.000) 0.000 7.154 ( 0.000 0.000 0.000) 0.000 7.164 ( 0.000 0.000 0.000) 0.000 7.166 ( -0.000 -0.000 0.000) 0.000 7.241 ( 0.000 0.000 0.000) 0.000 7.420 ( 0.000 0.000 0.000) 0.000 7.595 ( 0.000 0.000 0.000) 0.000 7.751 ( 0.000 0.000 0.000) 0.000 7.871 ( 0.000 0.000 0.000) 0.000 7.875 ( 0.000 0.000 0.000) 0.000 8.102 ( 0.000 -0.000 0.000) 0.000 8.128 ( 0.000 0.000 0.000) 0.000 8.286 ( 0.000 0.000 0.000) 0.000 8.509 ( 0.000 0.000 0.000) 0.000 8.845 ( 0.000 0.000 0.000) 0.000 9.195 ( 0.000 0.000 0.000) 0.000 9.300 ( 0.000 0.000 0.000) 0.000 9.329 ( -0.000 -0.000 0.000) 0.000 9.517 ( 0.000 0.000 0.000) 0.000 9.640 ( -0.000 -0.000 0.000) 0.000 9.893 ( 0.000 -0.000 0.000) 0.000 9.913 ( -0.000 0.000 0.000) 0.000 9.944 ( -0.000 -0.000 0.000) 0.000 10.155 ( 0.000 0.000 0.000) 0.000 10.187 ( 0.000 0.000 0.000) 0.000 10.358 ( 0.000 0.000 0.000) 0.000 10.448 ( 0.000 0.000 0.000) 0.000 10.652 ( 0.000 0.000 0.000) 0.000 10.733 ( 0.000 0.000 0.000) 0.000 10.759 ( 0.000 0.000 0.000) 0.000 10.974 ( 0.000 0.000 0.000) 0.000 10.994 ( -0.000 -0.000 0.000) 0.000 11.050 ( 0.000 -0.000 0.000) 0.000 11.134 ( 0.000 -0.000 0.000) 0.000 11.189 ( 0.000 0.000 0.000) 0.000 11.272 ( 0.000 0.000 0.000) 0.000 11.408 ( 0.000 0.000 0.000) 0.000 11.546 ( 0.000 0.000 0.000) 0.000 11.657 ( 0.000 0.000 0.000) 0.000 11.748 ( 0.000 0.000 0.000) 0.000 11.770 ( -0.000 -0.000 0.000) 0.000 11.881 ( 0.000 0.000 0.000) 0.000 11.920 ( 0.000 0.000 0.000) 0.000 12.109 ( 0.000 0.000 0.000) 0.000 12.155 ( -0.000 0.000 0.000) 0.000 12.398 ( 0.000 0.000 0.000) 0.000 12.511 ( 0.000 0.000 0.000) 0.000 13.111 ( 0.000 0.000 0.000) 0.000 13.354 ( -0.000 -0.000 0.000) 0.000 13.458 ( 0.000 0.000 0.000) 0.000 13.902 ( 0.000 0.000 0.000) 0.000 14.339 ( -0.000 -0.000 0.000) 0.000 14.369 ( 0.000 0.000 0.000) 0.000 14.610 ( 0.000 0.000 0.000) 0.000 14.982 ( 0.000 0.000 0.000) 0.000 15.263 ( 0.000 0.000 0.000) 0.000 15.650 ( 0.000 0.000 0.000) 0.000 15.781 ( -0.000 -0.000 0.000) 0.000 15.786 ( 0.000 0.000 0.000) 0.000 17.083 ( 0.000 0.000 0.000) 0.000 17.176 ( 0.000 0.000 0.000) 0.000 17.250 ( 0.000 -0.000 0.000) 0.000 17.265 ( 0.000 0.000 0.000) 0.000 17.534 ( 0.000 0.000 0.000) 0.000 17.938 ( 0.000 0.000 0.000) 0.000 18.119 ( 0.000 0.000 0.000) 0.000 18.367 ( 0.000 0.000 0.000) 0.000 18.474 ( -0.000 -0.000 0.000) 0.000 18.640 ( 0.000 0.000 0.000) 0.000 18.915 ( 0.000 0.000 0.000) 0.000 19.206 ( -0.000 0.000 0.000) 0.000 19.208 ( 0.000 0.000 0.000) 0.000 19.209 ( -0.000 -0.000 0.000) 0.000 19.825 ( 0.000 0.000 0.000) 0.000 20.166 ( 0.000 0.000 0.000) 0.000 20.229 ( -0.000 -0.000 0.000) 0.000 20.259 ( 0.000 0.000 0.000) 0.000 20.922 ( 0.000 0.000 0.000) 0.000 21.092 ( 0.000 0.000 0.000) 0.000 23.749 ( -0.000 0.000 0.000) 0.000 23.771 ( 0.000 0.000 0.000) 0.000 23.912 ( 0.000 0.000 0.000) 0.000 23.969 ( 0.000 0.000 0.000) 0.000 23.990 ( 0.000 0.000 0.000) 0.000 24.057 ( 0.000 0.000 0.000) 0.000 24.255 ( 0.000 0.000 0.000) 0.000 24.283 ( 0.000 0.000 0.000) 0.000 24.321 ( 0.000 -0.000 0.000) 0.000 24.361 ( 0.000 0.000 0.000) 0.000 24.380 ( 0.000 0.000 0.000) 0.000 24.496 ( 0.000 0.000 0.000) 0.000 24.741 ( 0.000 0.000 0.000) 0.000 25.139 ( 0.000 0.000 0.000) 0.000 25.183 ( 0.000 0.000 0.000) 0.000 25.242 ( 0.000 0.000 0.000) 0.000 25.533 ( -0.000 -0.000 0.000) 0.000 25.538 ( 0.000 0.000 0.000) 0.000 25.692 ( 0.000 0.000 0.000) 0.000 25.750 ( 0.000 0.000 0.000) 0.000 26.033 ( 0.000 0.000 0.000) 0.000 26.170 ( 0.000 0.000 0.000) 0.000 26.316 ( 0.000 -0.000 0.000) 0.000 26.356 ( 0.000 0.000 0.000) 0.000 26.604 ( 0.000 0.000 0.000) 0.000 26.609 ( -0.000 0.000 0.000) 0.000 26.805 ( 0.000 0.000 0.000) 0.000 26.972 ( 0.000 0.000 0.000) 0.000 26.990 ( 0.000 0.000 0.000) 0.000 27.204 ( 0.000 0.000 0.000) 0.000 27.238 ( 0.000 0.000 0.000) 0.000 27.399 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/32) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 12.242 21.090 0.000) 24.386 1.000 ( 12.596 24.584 0.000) 27.623 1.314 ( 3.786 -6.513 0.000) 7.534 1.392 ( -6.801 3.717 0.000) 7.750 1.528 ( 9.565 13.398 0.000) 16.463 1.768 ( 9.347 9.044 0.000) 13.006 1.894 ( -0.850 5.740 0.000) 5.802 1.942 ( -2.689 -3.323 0.000) 4.275 2.011 ( 2.411 -1.622 0.000) 2.906 2.040 ( -0.646 5.366 0.000) 5.405 2.054 ( 4.352 0.607 0.000) 4.394 2.135 ( 0.979 4.390 0.000) 4.497 2.208 ( -3.964 0.886 0.000) 4.062 2.279 ( 3.911 -0.461 0.000) 3.938 2.351 ( -1.276 -1.147 0.000) 1.716 2.433 ( 0.460 1.081 0.000) 1.175 2.495 ( 0.217 -0.717 0.000) 0.749 2.552 ( -1.181 0.044 0.000) 1.182 2.568 ( 1.581 -1.356 0.000) 2.083 2.578 ( -0.657 5.294 0.000) 5.335 2.615 ( 3.494 -3.227 0.000) 4.756 2.738 ( 3.314 11.036 0.000) 11.522 2.828 ( -3.432 0.668 0.000) 3.497 2.899 ( 1.749 0.314 0.000) 1.777 2.933 ( 9.438 1.848 0.000) 9.617 3.070 ( -2.301 9.132 0.000) 9.417 3.138 ( 2.715 2.578 0.000) 3.744 3.198 ( -0.426 -1.528 0.000) 1.586 3.316 ( 4.693 12.645 0.000) 13.488 3.381 ( 2.641 3.474 0.000) 4.364 3.441 ( 0.349 -4.469 0.000) 4.483 3.475 ( 1.622 3.403 0.000) 3.769 3.586 ( 0.438 0.534 0.000) 0.691 3.703 ( -1.232 -2.513 0.000) 2.798 3.805 ( -0.053 -0.582 0.000) 0.584 3.946 ( -0.462 0.892 0.000) 1.005 4.069 ( -4.308 -4.148 0.000) 5.981 4.297 ( 4.972 8.878 0.000) 10.176 4.359 ( 0.478 -3.796 0.000) 3.826 4.591 ( 7.260 0.453 0.000) 7.274 4.634 ( -0.962 14.691 0.000) 14.722 4.785 ( -3.760 -12.283 0.000) 12.846 4.925 ( -1.222 3.742 0.000) 3.936 5.228 ( -5.723 -11.007 0.000) 12.406 5.280 ( -4.195 -9.267 0.000) 10.173 5.478 ( -3.864 -12.147 0.000) 12.746 5.642 ( -5.851 -13.373 0.000) 14.597 5.692 ( -10.324 -4.478 0.000) 11.253 5.854 ( 1.938 -4.135 0.000) 4.567 5.974 ( 1.683 -2.188 0.000) 2.760 6.152 ( -17.132 -9.013 0.000) 19.359 6.352 ( -2.791 -20.079 0.000) 20.272 6.549 ( -5.212 -3.345 0.000) 6.193 6.659 ( 1.931 0.735 0.000) 2.066 6.733 ( 3.930 -7.215 0.000) 8.215 6.803 ( -0.834 5.761 0.000) 5.821 6.938 ( -8.857 10.455 0.000) 13.702 7.018 ( 2.317 -12.073 0.000) 12.293 7.065 ( 1.435 0.557 0.000) 1.540 7.156 ( -1.398 -2.897 0.000) 3.217 7.287 ( 2.796 -4.230 0.000) 5.070 7.348 ( 0.303 -4.974 0.000) 4.984 7.457 ( -8.746 3.162 0.000) 9.300 7.626 ( 0.764 -6.221 0.000) 6.268 7.721 ( -5.168 -1.613 0.000) 5.414 7.831 ( -4.137 -5.137 0.000) 6.596 7.906 ( 3.779 -1.063 0.000) 3.926 8.054 ( -3.000 -7.367 0.000) 7.954 8.119 ( -4.112 -1.308 0.000) 4.315 8.411 ( 5.270 9.501 0.000) 10.865 8.496 ( 11.811 9.169 0.000) 14.952 8.609 ( 8.224 18.083 0.000) 19.866 8.812 ( 5.867 15.095 0.000) 16.195 8.949 ( 8.117 16.159 0.000) 18.084 9.202 ( 10.056 15.135 0.000) 18.171 9.543 ( -3.585 -5.703 0.000) 6.736 9.616 ( 0.430 0.540 0.000) 0.691 9.874 ( 0.712 -0.449 0.000) 0.842 10.040 ( 1.983 3.960 0.000) 4.429 10.129 ( -2.021 -7.070 0.000) 7.354 10.177 ( -6.108 -6.704 0.000) 9.069 10.247 ( -5.367 -7.219 0.000) 8.995 10.384 ( -1.262 -3.459 0.000) 3.682 10.552 ( -3.322 2.677 0.000) 4.266 10.579 ( 5.836 -2.702 0.000) 6.431 10.705 ( 0.634 2.835 0.000) 2.905 10.731 ( 2.520 2.069 0.000) 3.260 10.819 ( -1.700 1.878 0.000) 2.533 10.874 ( 1.833 2.674 0.000) 3.242 11.074 ( 1.485 5.266 0.000) 5.471 11.186 ( 0.516 -2.052 0.000) 2.116 11.276 ( -0.821 1.179 0.000) 1.436 11.347 ( -5.052 -7.184 0.000) 8.783 11.422 ( 3.641 2.004 0.000) 4.156 11.590 ( -0.155 0.755 0.000) 0.771 11.653 ( -4.495 -5.059 0.000) 6.767 11.679 ( 4.165 1.230 0.000) 4.342 11.831 ( 0.171 1.455 0.000) 1.465 11.923 ( -2.598 -5.076 0.000) 5.702 12.052 ( -1.630 0.798 0.000) 1.815 12.097 ( -4.850 -5.793 0.000) 7.555 12.209 ( -5.518 -3.152 0.000) 6.355 12.329 ( 5.364 -7.465 0.000) 9.192 12.513 ( -0.244 5.494 0.000) 5.500 12.980 ( 4.942 9.307 0.000) 10.538 13.176 ( 4.869 7.105 0.000) 8.614 13.549 ( -0.744 -0.306 0.000) 0.804 13.694 ( 5.068 9.508 0.000) 10.774 13.975 ( 9.433 15.449 0.000) 18.101 14.667 ( -5.908 -8.512 0.000) 10.361 14.756 ( -0.873 -3.181 0.000) 3.298 15.123 ( -4.871 -8.550 0.000) 9.840 15.334 ( -4.071 -7.632 0.000) 8.650 15.493 ( 1.433 3.929 0.000) 4.182 15.620 ( 5.730 9.253 0.000) 10.883 16.126 ( -8.826 -15.529 0.000) 17.862 16.992 ( 3.195 5.193 0.000) 6.097 17.135 ( -9.620 -14.802 0.000) 17.654 17.368 ( -4.303 -9.509 0.000) 10.437 17.638 ( -1.668 -6.464 0.000) 6.676 17.729 ( -6.793 -1.250 0.000) 6.907 17.839 ( 3.350 -0.704 0.000) 3.423 18.011 ( 0.321 0.187 0.000) 0.371 18.376 ( -5.120 -7.294 0.000) 8.912 18.578 ( -4.816 -9.085 0.000) 10.283 18.754 ( 8.670 -0.218 0.000) 8.673 18.788 ( -2.677 8.820 0.000) 9.217 19.058 ( -2.807 5.533 0.000) 6.205 19.119 ( 4.906 4.086 0.000) 6.385 19.388 ( 6.450 2.735 0.000) 7.006 19.679 ( -1.117 2.656 0.000) 2.882 20.055 ( 3.909 6.550 0.000) 7.628 20.102 ( 3.016 5.263 0.000) 6.066 20.517 ( 1.544 0.665 0.000) 1.681 20.607 ( 0.160 1.971 0.000) 1.977 20.983 ( 8.757 15.115 0.000) 17.468 23.585 ( 3.710 6.421 0.000) 7.416 23.879 ( -1.037 -0.273 0.000) 1.072 23.889 ( 0.403 -1.615 0.000) 1.664 23.953 ( 0.108 2.078 0.000) 2.081 24.045 ( -0.945 -2.918 0.000) 3.067 24.072 ( -1.201 -2.801 0.000) 3.048 24.241 ( -0.102 1.522 0.000) 1.526 24.268 ( 0.528 0.184 0.000) 0.559 24.313 ( 0.346 1.339 0.000) 1.383 24.380 ( -2.472 -1.385 0.000) 2.834 24.428 ( 2.764 -2.185 0.000) 3.523 24.477 ( -1.606 0.397 0.000) 1.654 24.723 ( 0.722 1.242 0.000) 1.437 25.134 ( 0.263 0.663 0.000) 0.714 25.194 ( -0.720 -1.395 0.000) 1.570 25.259 ( -0.437 -0.682 0.000) 0.810 25.410 ( 2.196 4.123 0.000) 4.671 25.670 ( -0.636 -4.324 0.000) 4.371 25.707 ( -3.651 -3.043 0.000) 4.753 25.905 ( -3.802 -0.292 0.000) 3.813 25.925 ( 0.693 -6.753 0.000) 6.789 26.187 ( -0.401 3.006 0.000) 3.032 26.264 ( 3.920 4.463 0.000) 5.940 26.457 ( 2.762 4.798 0.000) 5.537 26.547 ( -6.665 -2.013 0.000) 6.962 26.559 ( 2.753 -5.927 0.000) 6.535 26.791 ( 1.097 3.523 0.000) 3.690 26.974 ( -0.064 -0.262 0.000) 0.270 27.100 ( -2.467 -5.871 0.000) 6.368 27.206 ( -1.280 0.793 0.000) 1.505 27.249 ( 0.441 -1.384 0.000) 1.452 27.385 ( 0.243 0.716 0.000) 0.756 ======================= Grid point 9 (6/32) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( -0.380 -0.434 0.000) 0.577 1.274 ( 6.606 9.385 0.000) 11.477 1.354 ( 4.317 1.657 0.000) 4.625 1.495 ( 10.261 12.073 0.000) 15.844 1.603 ( -0.241 1.967 0.000) 1.982 1.766 ( -12.107 -3.231 0.000) 12.531 1.918 ( -4.073 4.402 0.000) 5.997 1.940 ( 3.466 -3.728 0.000) 5.091 2.027 ( -0.002 0.973 0.000) 0.973 2.054 ( -3.039 -1.888 0.000) 3.578 2.186 ( 0.333 2.560 0.000) 2.581 2.192 ( 3.364 3.321 0.000) 4.727 2.246 ( 6.770 1.780 0.000) 7.000 2.323 ( 4.725 3.919 0.000) 6.139 2.351 ( 1.410 0.863 0.000) 1.653 2.431 ( -2.585 -0.606 0.000) 2.655 2.467 ( -0.388 -0.190 0.000) 0.432 2.491 ( -0.767 -2.315 0.000) 2.439 2.574 ( -0.532 -2.183 0.000) 2.247 2.624 ( -3.650 -0.420 0.000) 3.674 2.685 ( 5.536 -0.520 0.000) 5.560 2.769 ( 3.050 6.724 0.000) 7.384 2.910 ( 0.499 5.279 0.000) 5.303 2.962 ( 2.666 -0.634 0.000) 2.740 3.006 ( -1.586 -4.716 0.000) 4.975 3.092 ( 1.447 0.260 0.000) 1.470 3.120 ( 0.966 0.879 0.000) 1.306 3.254 ( 3.687 2.971 0.000) 4.735 3.297 ( -3.590 -2.743 0.000) 4.519 3.371 ( -3.647 -3.048 0.000) 4.753 3.501 ( -0.175 10.588 0.000) 10.589 3.640 ( 2.392 6.696 0.000) 7.111 3.700 ( 3.755 5.990 0.000) 7.070 3.770 ( -3.333 3.343 0.000) 4.721 3.813 ( 10.343 7.325 0.000) 12.675 3.921 ( -0.264 -4.773 0.000) 4.780 4.068 ( 7.512 -0.232 0.000) 7.515 4.220 ( -4.873 -9.989 0.000) 11.114 4.431 ( -2.060 7.532 0.000) 7.808 4.544 ( -1.899 -14.231 0.000) 14.357 4.721 ( 6.394 -3.367 0.000) 7.226 4.752 ( -2.452 2.830 0.000) 3.745 4.948 ( -2.255 10.782 0.000) 11.015 5.060 ( -3.501 0.223 0.000) 3.508 5.173 ( -2.064 -1.420 0.000) 2.505 5.394 ( -3.355 -5.028 0.000) 6.044 5.473 ( -11.981 -1.857 0.000) 12.124 5.505 ( 1.974 2.093 0.000) 2.877 5.626 ( -15.829 -13.386 0.000) 20.730 5.908 ( 1.438 -1.878 0.000) 2.365 5.947 ( 8.551 -20.236 0.000) 21.968 6.215 ( 1.129 -10.581 0.000) 10.641 6.509 ( -2.829 5.988 0.000) 6.623 6.684 ( -1.416 -1.985 0.000) 2.438 6.711 ( 3.097 -4.804 0.000) 5.716 6.778 ( -4.309 1.392 0.000) 4.528 6.863 ( -2.326 -2.483 0.000) 3.402 7.003 ( -1.448 3.898 0.000) 4.159 7.124 ( 3.534 4.724 0.000) 5.899 7.199 ( 6.518 1.162 0.000) 6.621 7.250 ( -8.830 2.052 0.000) 9.065 7.311 ( -9.110 -0.295 0.000) 9.115 7.366 ( 4.713 -0.189 0.000) 4.717 7.573 ( 1.231 -7.210 0.000) 7.315 7.710 ( 3.163 0.652 0.000) 3.229 7.823 ( 4.177 -0.090 0.000) 4.178 7.884 ( -2.556 -7.221 0.000) 7.660 7.939 ( -2.789 -4.332 0.000) 5.152 8.055 ( 2.714 -7.330 0.000) 7.816 8.522 ( 0.172 5.805 0.000) 5.808 8.643 ( -9.835 21.564 0.000) 23.701 8.911 ( 5.779 11.528 0.000) 12.895 9.091 ( 11.871 7.043 0.000) 13.803 9.177 ( 9.006 7.957 0.000) 12.017 9.369 ( -3.265 -6.454 0.000) 7.233 9.520 ( 6.669 -4.265 0.000) 7.916 9.586 ( -1.366 6.049 0.000) 6.202 9.856 ( -0.248 -6.501 0.000) 6.505 9.945 ( -6.726 -6.014 0.000) 9.023 10.065 ( -6.678 3.532 0.000) 7.554 10.124 ( 2.778 -1.632 0.000) 3.222 10.151 ( 0.941 -1.770 0.000) 2.005 10.335 ( -0.312 -3.732 0.000) 3.745 10.514 ( -4.047 4.700 0.000) 6.202 10.667 ( 2.564 -0.167 0.000) 2.570 10.719 ( 0.286 -0.693 0.000) 0.750 10.775 ( -0.735 -0.167 0.000) 0.754 10.815 ( 6.178 -2.444 0.000) 6.644 10.944 ( 2.884 1.763 0.000) 3.380 11.062 ( -1.501 -2.923 0.000) 3.286 11.174 ( 0.242 -5.659 0.000) 5.664 11.249 ( -5.172 4.087 0.000) 6.592 11.281 ( -0.606 4.264 0.000) 4.307 11.437 ( -0.980 -5.010 0.000) 5.105 11.564 ( 1.075 5.388 0.000) 5.494 11.673 ( -0.960 2.966 0.000) 3.117 11.771 ( 3.526 4.174 0.000) 5.464 11.792 ( -5.419 0.166 0.000) 5.421 11.855 ( 1.104 -2.231 0.000) 2.490 11.964 ( -4.571 -0.728 0.000) 4.628 12.060 ( 3.091 -4.306 0.000) 5.301 12.116 ( -1.992 -5.022 0.000) 5.402 12.319 ( 3.035 -8.649 0.000) 9.166 12.555 ( -0.572 4.783 0.000) 4.817 13.147 ( 2.230 9.756 0.000) 10.007 13.321 ( 6.107 4.585 0.000) 7.636 13.488 ( -4.568 -3.198 0.000) 5.577 13.902 ( 6.032 10.583 0.000) 12.182 14.289 ( 10.279 16.983 0.000) 19.852 14.440 ( -5.184 -14.338 0.000) 15.246 14.623 ( -13.073 -2.864 0.000) 13.383 15.030 ( 8.456 -16.728 0.000) 18.744 15.197 ( -12.771 10.067 0.000) 16.261 15.578 ( 12.935 -4.069 0.000) 13.560 15.826 ( -8.744 -15.976 0.000) 18.212 15.864 ( -0.512 22.413 0.000) 22.419 16.823 ( 0.425 -26.263 0.000) 26.266 17.117 ( 4.989 6.180 0.000) 7.942 17.254 ( -4.012 -4.162 0.000) 5.781 17.492 ( -2.437 -8.840 0.000) 9.170 17.624 ( -12.760 14.766 0.000) 19.515 17.955 ( 3.737 0.728 0.000) 3.807 18.049 ( 5.211 1.988 0.000) 5.578 18.259 ( 1.580 -10.468 0.000) 10.587 18.399 ( -2.425 -13.110 0.000) 13.333 18.775 ( -5.841 7.237 0.000) 9.300 18.899 ( 4.409 3.758 0.000) 5.794 19.093 ( 3.027 -1.005 0.000) 3.190 19.242 ( 2.623 8.945 0.000) 9.322 19.402 ( -8.824 4.511 0.000) 9.910 19.709 ( 6.784 -6.515 0.000) 9.406 20.186 ( 1.241 4.362 0.000) 4.535 20.215 ( 5.214 10.050 0.000) 11.322 20.412 ( -12.578 3.509 0.000) 13.058 20.707 ( 11.710 -11.206 0.000) 16.208 21.195 ( 1.231 10.827 0.000) 10.896 23.715 ( 4.836 5.795 0.000) 7.548 23.829 ( -4.672 -0.755 0.000) 4.733 23.890 ( 1.374 -2.452 0.000) 2.811 23.967 ( 0.339 0.982 0.000) 1.039 23.994 ( -1.495 -1.681 0.000) 2.250 24.049 ( 0.222 -1.834 0.000) 1.847 24.252 ( 0.109 1.045 0.000) 1.051 24.280 ( 0.630 -0.139 0.000) 0.645 24.331 ( -0.157 0.911 0.000) 0.925 24.348 ( -0.113 0.594 0.000) 0.605 24.422 ( -2.779 -0.231 0.000) 2.789 24.466 ( 1.949 -2.004 0.000) 2.796 24.742 ( 0.324 0.674 0.000) 0.748 25.144 ( -0.011 0.964 0.000) 0.964 25.180 ( 0.034 -0.667 0.000) 0.668 25.242 ( -0.491 -0.686 0.000) 0.844 25.490 ( 3.202 3.472 0.000) 4.724 25.604 ( -4.693 -3.161 0.000) 5.658 25.652 ( 1.328 -1.517 0.000) 2.016 25.807 ( -5.028 0.754 0.000) 5.084 25.927 ( 4.450 -7.164 0.000) 8.434 26.237 ( 0.608 6.265 0.000) 6.294 26.332 ( -0.626 4.938 0.000) 4.978 26.418 ( -6.231 -1.247 0.000) 6.355 26.521 ( 3.352 -3.466 0.000) 4.822 26.578 ( 4.142 -2.918 0.000) 5.067 26.835 ( -0.378 5.121 0.000) 5.135 26.970 ( 1.265 -1.634 0.000) 2.066 26.995 ( -3.893 -4.286 0.000) 5.790 27.205 ( 0.101 0.891 0.000) 0.897 27.240 ( -0.340 -0.854 0.000) 0.920 27.393 ( 0.398 -0.043 0.000) 0.400 ======================= Grid point 10 (7/32) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -2.329 0.948 0.000) 2.515 1.353 ( -8.547 -4.644 0.000) 9.728 1.361 ( -2.330 -4.765 0.000) 5.304 1.461 ( -12.942 1.109 0.000) 12.990 1.558 ( -4.181 3.858 0.000) 5.689 1.806 ( 7.978 8.460 0.000) 11.628 1.921 ( 1.695 -0.010 0.000) 1.695 1.948 ( 0.743 -1.215 0.000) 1.425 1.972 ( -2.315 -0.022 0.000) 2.315 2.069 ( -1.755 3.416 0.000) 3.841 2.174 ( -3.118 -0.164 0.000) 3.123 2.200 ( -1.221 -1.437 0.000) 1.886 2.281 ( -0.269 -5.677 0.000) 5.683 2.292 ( -7.080 0.051 0.000) 7.080 2.368 ( -1.898 -1.851 0.000) 2.651 2.451 ( 1.153 0.398 0.000) 1.220 2.478 ( -2.886 -3.140 0.000) 4.265 2.507 ( 5.227 4.981 0.000) 7.221 2.535 ( 3.515 -0.948 0.000) 3.641 2.573 ( -2.114 1.588 0.000) 2.644 2.719 ( -4.002 -3.313 0.000) 5.195 2.790 ( -4.377 -0.062 0.000) 4.377 2.892 ( -1.851 1.730 0.000) 2.533 2.928 ( -1.120 -0.719 0.000) 1.331 3.024 ( 0.132 -2.207 0.000) 2.211 3.095 ( -2.479 0.294 0.000) 2.497 3.140 ( 3.876 -1.770 0.000) 4.261 3.252 ( -5.474 -1.989 0.000) 5.825 3.300 ( 4.877 2.618 0.000) 5.535 3.363 ( 4.270 1.169 0.000) 4.427 3.548 ( -6.527 5.161 0.000) 8.321 3.596 ( -11.083 2.635 0.000) 11.392 3.711 ( -5.342 2.637 0.000) 5.957 3.719 ( -7.601 -2.624 0.000) 8.041 3.803 ( -4.122 -3.084 0.000) 5.148 3.960 ( 4.430 1.708 0.000) 4.748 4.082 ( -3.913 -8.320 0.000) 9.194 4.268 ( 12.922 -7.356 0.000) 14.869 4.436 ( -4.586 5.212 0.000) 6.942 4.479 ( 3.550 5.185 0.000) 6.284 4.633 ( 0.078 -4.948 0.000) 4.948 4.828 ( 6.086 -1.720 0.000) 6.324 5.022 ( -11.698 1.964 0.000) 11.862 5.081 ( 2.488 5.897 0.000) 6.401 5.148 ( 2.167 -0.606 0.000) 2.251 5.327 ( 3.739 4.769 0.000) 6.060 5.382 ( 3.827 3.984 0.000) 5.524 5.533 ( 9.199 7.217 0.000) 11.692 5.732 ( 17.014 2.493 0.000) 17.195 5.887 ( -3.310 -1.344 0.000) 3.572 5.963 ( 17.444 -19.708 0.000) 26.319 6.194 ( 5.113 -4.300 0.000) 6.681 6.539 ( -0.855 5.261 0.000) 5.330 6.646 ( 1.647 -2.187 0.000) 2.738 6.703 ( -3.198 -2.373 0.000) 3.982 6.782 ( 5.886 3.576 0.000) 6.887 6.870 ( 1.959 2.246 0.000) 2.980 7.040 ( -0.780 4.320 0.000) 4.390 7.101 ( -3.295 -3.877 0.000) 5.088 7.140 ( -5.025 -0.574 0.000) 5.057 7.245 ( -1.099 5.431 0.000) 5.541 7.326 ( -1.665 4.508 0.000) 4.806 7.452 ( 9.789 -0.813 0.000) 9.823 7.529 ( 1.327 -4.887 0.000) 5.064 7.706 ( -3.340 -2.792 0.000) 4.353 7.827 ( 0.865 -1.898 0.000) 2.086 7.894 ( 5.157 -5.610 0.000) 7.620 7.923 ( 5.337 1.981 0.000) 5.693 8.064 ( 5.864 -5.678 0.000) 8.163 8.521 ( -5.602 3.561 0.000) 6.638 8.625 ( -14.919 17.613 0.000) 23.082 8.891 ( -13.620 3.285 0.000) 14.010 9.114 ( -10.172 -11.571 0.000) 15.407 9.251 ( -12.996 0.869 0.000) 13.025 9.353 ( 1.878 -5.229 0.000) 5.556 9.431 ( 7.633 0.400 0.000) 7.643 9.648 ( -6.906 -0.782 0.000) 6.951 9.808 ( 8.034 -1.461 0.000) 8.166 9.977 ( 7.928 2.119 0.000) 8.206 10.036 ( -1.011 5.411 0.000) 5.504 10.153 ( 0.454 -3.049 0.000) 3.082 10.158 ( 3.027 -0.791 0.000) 3.128 10.325 ( 2.469 -0.848 0.000) 2.611 10.525 ( -1.293 6.970 0.000) 7.089 10.623 ( -2.862 -3.741 0.000) 4.710 10.729 ( 0.089 -0.335 0.000) 0.347 10.758 ( -1.260 0.216 0.000) 1.278 10.846 ( 2.049 -6.209 0.000) 6.538 10.976 ( -5.112 -4.147 0.000) 6.583 11.046 ( 6.840 2.885 0.000) 7.424 11.153 ( 2.389 -2.475 0.000) 3.440 11.295 ( -2.955 4.523 0.000) 5.403 11.311 ( 2.496 5.591 0.000) 6.123 11.353 ( -0.076 -2.695 0.000) 2.696 11.585 ( -3.030 0.454 0.000) 3.064 11.678 ( -2.703 3.488 0.000) 4.413 11.724 ( -3.704 0.851 0.000) 3.800 11.842 ( 2.871 0.645 0.000) 2.943 11.857 ( -0.342 -1.545 0.000) 1.582 11.967 ( 4.037 5.110 0.000) 6.512 12.062 ( 2.705 -5.688 0.000) 6.298 12.123 ( 6.497 -0.990 0.000) 6.572 12.282 ( 1.410 -5.513 0.000) 5.691 12.569 ( -1.933 1.820 0.000) 2.654 13.155 ( -9.380 3.033 0.000) 9.859 13.305 ( -7.010 -2.625 0.000) 7.486 13.500 ( 5.039 1.861 0.000) 5.372 13.903 ( -11.967 -0.085 0.000) 11.967 14.274 ( -17.508 0.487 0.000) 17.515 14.469 ( 12.931 -5.992 0.000) 14.252 14.606 ( 8.432 12.368 0.000) 14.969 15.031 ( 10.324 -15.603 0.000) 18.709 15.195 ( -2.483 15.929 0.000) 16.121 15.584 ( -2.819 -13.377 0.000) 13.671 15.823 ( 18.095 -0.188 0.000) 18.096 15.863 ( -19.120 11.759 0.000) 22.447 16.825 ( 22.699 -13.593 0.000) 26.458 17.121 ( -7.350 -2.111 0.000) 7.648 17.247 ( 4.531 2.935 0.000) 5.399 17.490 ( 8.799 -2.886 0.000) 9.260 17.631 ( -5.442 18.685 0.000) 19.462 17.946 ( -3.042 -3.330 0.000) 4.511 18.053 ( -4.546 -3.272 0.000) 5.601 18.260 ( 8.986 -6.801 0.000) 11.270 18.400 ( 12.354 -4.397 0.000) 13.113 18.753 ( -5.306 7.889 0.000) 9.508 18.920 ( -4.029 -0.848 0.000) 4.118 19.113 ( 2.833 -4.925 0.000) 5.682 19.247 ( -11.273 1.804 0.000) 11.416 19.365 ( -1.399 11.404 0.000) 11.490 19.724 ( 3.444 -8.732 0.000) 9.387 20.184 ( -4.840 1.131 0.000) 4.970 20.222 ( -11.138 0.219 0.000) 11.141 20.405 ( 3.205 12.755 0.000) 13.152 20.710 ( 4.012 -15.525 0.000) 16.035 21.194 ( -10.009 4.358 0.000) 10.916 23.715 ( -7.431 -1.284 0.000) 7.541 23.830 ( 3.058 3.785 0.000) 4.866 23.886 ( 1.069 -2.391 0.000) 2.619 23.979 ( 0.050 -0.731 0.000) 0.732 23.992 ( 1.689 1.252 0.000) 2.103 24.038 ( 0.845 -0.981 0.000) 1.295 24.264 ( 0.107 0.822 0.000) 0.829 24.271 ( -0.921 -1.033 0.000) 1.384 24.346 ( 1.119 -1.195 0.000) 1.637 24.354 ( -1.331 1.215 0.000) 1.802 24.390 ( -0.121 2.316 0.000) 2.319 24.477 ( 1.503 -1.855 0.000) 2.388 24.742 ( -0.751 0.059 0.000) 0.753 25.146 ( -0.743 0.471 0.000) 0.880 25.178 ( 0.500 -0.347 0.000) 0.609 25.243 ( 0.878 0.061 0.000) 0.880 25.498 ( -5.081 -1.630 0.000) 5.336 25.580 ( 4.113 2.621 0.000) 4.877 25.672 ( 2.378 -1.752 0.000) 2.954 25.803 ( 1.727 5.019 0.000) 5.308 25.924 ( 3.484 -7.256 0.000) 8.049 26.251 ( -5.022 1.851 0.000) 5.353 26.316 ( -3.686 3.642 0.000) 5.181 26.427 ( 3.808 4.991 0.000) 6.277 26.532 ( 3.275 -5.050 0.000) 6.019 26.557 ( -2.260 -4.502 0.000) 5.037 26.853 ( -4.039 2.422 0.000) 4.710 26.951 ( 2.685 -1.016 0.000) 2.871 26.999 ( 3.782 0.478 0.000) 3.812 27.221 ( 0.519 0.034 0.000) 0.520 27.225 ( -0.270 0.154 0.000) 0.310 27.394 ( -0.061 -0.395 0.000) 0.399 ======================= Grid point 15 (8/32) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -0.000 -0.000 0.000) 0.000 1.348 ( -0.343 -0.687 0.000) 0.768 1.348 ( 0.343 0.687 0.000) 0.768 1.644 ( -0.000 -0.000 0.000) 0.000 1.721 ( -2.914 -5.829 0.000) 6.517 1.721 ( 2.914 5.829 0.000) 6.517 1.844 ( -0.000 -0.000 0.000) 0.000 1.999 ( -0.842 -1.684 0.000) 1.883 1.999 ( 0.842 1.684 0.000) 1.883 2.010 ( -0.000 -0.000 0.000) 0.000 2.201 ( -0.000 -0.000 0.000) 0.000 2.237 ( -0.405 -0.810 0.000) 0.906 2.237 ( 0.405 0.810 0.000) 0.906 2.394 ( -1.827 -3.655 0.000) 4.086 2.394 ( 1.827 3.655 0.000) 4.086 2.425 ( 0.000 -0.000 0.000) 0.000 2.481 ( -0.572 -1.143 0.000) 1.278 2.481 ( 0.572 1.143 0.000) 1.278 2.513 ( 0.000 0.000 0.000) 0.000 2.624 ( -1.529 -3.057 0.000) 3.418 2.624 ( 1.529 3.057 0.000) 3.418 2.919 ( -2.017 -4.035 0.000) 4.511 2.919 ( 2.017 4.035 0.000) 4.511 2.943 ( -0.000 -0.000 0.000) 0.000 3.017 ( -2.047 -4.095 0.000) 4.578 3.017 ( 2.047 4.095 0.000) 4.578 3.136 ( -0.000 -0.000 0.000) 0.000 3.253 ( -0.000 -0.000 0.000) 0.000 3.315 ( -1.335 -2.671 0.000) 2.986 3.315 ( 1.335 2.671 0.000) 2.986 3.709 ( -1.185 -2.369 0.000) 2.649 3.709 ( 1.185 2.369 0.000) 2.649 3.768 ( -0.000 -0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 3.848 ( -1.548 -3.096 0.000) 3.462 3.848 ( 1.548 3.096 0.000) 3.462 4.065 ( -1.210 -2.421 0.000) 2.706 4.065 ( 1.210 2.421 0.000) 2.706 4.385 ( -0.000 -0.000 0.000) 0.000 4.608 ( -2.067 -4.134 0.000) 4.622 4.608 ( 2.067 4.134 0.000) 4.622 4.725 ( -0.000 -0.000 0.000) 0.000 5.125 ( -0.652 -1.303 0.000) 1.457 5.125 ( 0.652 1.303 0.000) 1.457 5.136 ( -0.000 -0.000 0.000) 0.000 5.440 ( -3.004 -6.009 0.000) 6.718 5.440 ( 3.004 6.009 0.000) 6.718 5.470 ( -0.000 -0.000 0.000) 0.000 5.560 ( -0.659 -1.319 0.000) 1.474 5.560 ( 0.659 1.319 0.000) 1.474 5.891 ( -0.000 -0.000 0.000) 0.000 6.149 ( -0.000 -0.000 0.000) 0.000 6.586 ( -0.000 -0.000 0.000) 0.000 6.641 ( -0.170 -0.340 0.000) 0.380 6.641 ( 0.170 0.340 0.000) 0.380 6.801 ( -0.300 -0.600 0.000) 0.671 6.801 ( 0.300 0.600 0.000) 0.671 7.147 ( -0.000 -0.000 0.000) 0.000 7.182 ( -0.762 -1.524 0.000) 1.704 7.182 ( 0.762 1.524 0.000) 1.704 7.187 ( 0.000 -0.000 0.000) 0.000 7.354 ( -0.000 -0.000 0.000) 0.000 7.416 ( -1.940 -3.881 0.000) 4.339 7.416 ( 1.940 3.881 0.000) 4.339 7.773 ( -0.632 -1.264 0.000) 1.414 7.773 ( 0.632 1.264 0.000) 1.414 7.862 ( -0.000 -0.000 0.000) 0.000 7.923 ( -0.591 -1.182 0.000) 1.322 7.923 ( 0.591 1.182 0.000) 1.322 8.575 ( -0.000 -0.000 0.000) 0.000 8.962 ( -2.638 -5.277 0.000) 5.899 8.962 ( 2.638 5.277 0.000) 5.899 9.250 ( -2.154 -4.308 0.000) 4.816 9.250 ( 2.154 4.308 0.000) 4.816 9.263 ( -0.000 0.000 0.000) 0.000 9.374 ( -0.000 0.000 0.000) 0.000 9.740 ( -1.411 -2.821 0.000) 3.154 9.740 ( 1.411 2.821 0.000) 3.154 9.848 ( -0.000 0.000 0.000) 0.000 10.121 ( -0.093 -0.185 0.000) 0.207 10.121 ( 0.093 0.185 0.000) 0.207 10.124 ( 0.000 -0.000 0.000) 0.000 10.291 ( -0.000 -0.000 0.000) 0.000 10.636 ( -1.172 -2.345 0.000) 2.621 10.636 ( 1.172 2.345 0.000) 2.621 10.657 ( 0.000 0.000 0.000) 0.000 10.770 ( -0.011 -0.023 0.000) 0.025 10.770 ( 0.011 0.023 0.000) 0.025 11.032 ( -0.050 -0.100 0.000) 0.111 11.032 ( 0.050 0.100 0.000) 0.111 11.067 ( -0.000 0.000 0.000) 0.000 11.284 ( -0.000 -0.000 0.000) 0.000 11.357 ( -0.120 -0.240 0.000) 0.268 11.357 ( 0.120 0.240 0.000) 0.268 11.691 ( -0.841 -1.682 0.000) 1.881 11.691 ( 0.841 1.682 0.000) 1.881 11.731 ( -0.000 -0.000 0.000) 0.000 11.863 ( -0.175 -0.350 0.000) 0.391 11.863 ( 0.175 0.350 0.000) 0.391 11.951 ( -0.820 -1.641 0.000) 1.834 11.951 ( 0.820 1.641 0.000) 1.834 12.071 ( -0.000 -0.000 0.000) 0.000 12.230 ( -0.000 -0.000 0.000) 0.000 12.596 ( -0.000 -0.000 0.000) 0.000 13.321 ( -2.721 -5.442 0.000) 6.084 13.321 ( 2.721 5.442 0.000) 6.084 13.435 ( -0.000 -0.000 0.000) 0.000 14.148 ( -6.921 -13.842 0.000) 15.476 14.148 ( 6.921 13.842 0.000) 15.476 14.572 ( -2.836 -5.673 0.000) 6.343 14.572 ( 2.836 5.673 0.000) 6.343 14.785 ( -0.000 -0.000 0.000) 0.000 15.447 ( -5.940 -11.880 0.000) 13.282 15.447 ( 5.940 11.880 0.000) 13.282 15.596 ( -0.000 -0.000 0.000) 0.000 16.327 ( -11.855 -23.711 0.000) 26.509 16.327 ( 11.855 23.711 0.000) 26.509 17.213 ( -0.663 -1.325 0.000) 1.482 17.213 ( 0.663 1.325 0.000) 1.482 17.367 ( -0.000 -0.000 0.000) 0.000 17.788 ( -0.000 -0.000 0.000) 0.000 18.048 ( -4.190 -8.379 0.000) 9.368 18.048 ( 4.190 8.379 0.000) 9.368 18.166 ( -3.890 -7.780 0.000) 8.698 18.166 ( 3.890 7.780 0.000) 8.698 18.841 ( -0.000 -0.000 0.000) 0.000 19.010 ( -2.455 -4.910 0.000) 5.490 19.010 ( 2.455 4.910 0.000) 5.490 19.414 ( -1.843 -3.686 0.000) 4.121 19.414 ( 1.843 3.686 0.000) 4.121 19.606 ( -0.000 -0.000 0.000) 0.000 20.232 ( -0.000 -0.000 0.000) 0.000 20.421 ( -3.348 -6.696 0.000) 7.486 20.421 ( 3.348 6.696 0.000) 7.486 20.525 ( -0.000 -0.000 0.000) 0.000 21.300 ( -0.000 -0.000 0.000) 0.000 23.814 ( -1.214 -2.427 0.000) 2.714 23.814 ( 1.214 2.427 0.000) 2.714 23.835 ( -0.000 -0.000 0.000) 0.000 23.973 ( -0.048 -0.095 0.000) 0.106 23.973 ( 0.048 0.095 0.000) 0.106 24.037 ( -0.000 -0.000 0.000) 0.000 24.271 ( -0.179 -0.359 0.000) 0.401 24.271 ( 0.179 0.359 0.000) 0.401 24.322 ( -0.000 -0.000 0.000) 0.000 24.400 ( -0.396 -0.792 0.000) 0.886 24.400 ( 0.396 0.792 0.000) 0.886 24.436 ( 0.000 -0.000 0.000) 0.000 24.749 ( -0.000 0.000 0.000) 0.000 25.164 ( -0.282 -0.563 0.000) 0.630 25.164 ( 0.282 0.563 0.000) 0.630 25.234 ( -0.000 -0.000 0.000) 0.000 25.549 ( -0.639 -1.278 0.000) 1.429 25.549 ( 0.639 1.278 0.000) 1.429 25.641 ( -0.000 -0.000 0.000) 0.000 25.833 ( -0.769 -1.538 0.000) 1.719 25.833 ( 0.769 1.538 0.000) 1.719 26.353 ( 0.000 0.000 0.000) 0.000 26.367 ( -0.285 -0.570 0.000) 0.637 26.367 ( 0.285 0.570 0.000) 0.637 26.518 ( -0.589 -1.178 0.000) 1.317 26.518 ( 0.589 1.178 0.000) 1.317 26.927 ( -0.760 -1.521 0.000) 1.700 26.927 ( 0.760 1.521 0.000) 1.700 26.933 ( 0.000 -0.000 0.000) 0.000 27.223 ( -0.148 -0.295 0.000) 0.330 27.223 ( 0.148 0.295 0.000) 0.330 27.392 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 43 (9/32) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 0.000 0.000 26.368) 26.368 0.631 ( 0.000 0.000 35.406) 35.406 1.101 ( 0.000 0.000 52.526) 52.526 1.269 ( 0.000 0.000 -18.238) 18.238 1.553 ( -0.000 -0.000 12.178) 12.178 1.830 ( 0.000 0.000 -3.888) 3.888 1.900 ( 0.000 0.000 21.422) 21.422 1.907 ( 0.000 0.000 -3.655) 3.655 1.925 ( 0.000 0.000 5.446) 5.446 1.952 ( 0.000 -0.000 -17.408) 17.408 2.050 ( 0.000 0.000 0.921) 0.921 2.105 ( 0.000 0.000 -14.526) 14.526 2.111 ( 0.000 0.000 1.979) 1.979 2.172 ( -0.000 0.000 11.021) 11.021 2.324 ( -0.000 0.000 6.082) 6.082 2.415 ( -0.000 0.000 1.910) 1.910 2.439 ( -0.000 0.000 -4.769) 4.769 2.504 ( 0.000 0.000 -1.768) 1.768 2.505 ( 0.000 0.000 6.529) 6.529 2.508 ( 0.000 -0.000 -1.556) 1.556 2.649 ( 0.000 -0.000 -4.583) 4.583 2.697 ( 0.000 0.000 5.653) 5.653 2.701 ( -0.000 0.000 3.717) 3.717 2.887 ( 0.000 0.000 4.649) 4.649 2.892 ( -0.000 0.000 -2.907) 2.907 2.914 ( -0.000 0.000 -2.020) 2.020 3.112 ( 0.000 0.000 10.338) 10.338 3.132 ( 0.000 0.000 2.700) 2.700 3.178 ( 0.000 0.000 7.536) 7.536 3.361 ( -0.000 -0.000 -9.340) 9.340 3.386 ( 0.000 0.000 -14.348) 14.348 3.432 ( 0.000 -0.000 -17.302) 17.302 3.440 ( 0.000 -0.000 -0.506) 0.506 3.697 ( 0.000 0.000 -5.865) 5.865 3.817 ( -0.000 0.000 1.681) 1.681 4.184 ( 0.000 0.000 -19.604) 19.604 4.235 ( 0.000 0.000 -12.863) 12.863 4.293 ( 0.000 -0.000 12.449) 12.449 4.300 ( -0.000 0.000 -1.479) 1.479 4.348 ( 0.000 0.000 0.547) 0.547 4.790 ( -0.000 0.000 -0.356) 0.356 5.061 ( -0.000 0.000 12.499) 12.499 5.081 ( 0.000 0.000 5.111) 5.111 5.249 ( 0.000 -0.000 -23.602) 23.602 5.332 ( 0.000 -0.000 -25.190) 25.190 5.338 ( 0.000 -0.000 -2.738) 2.738 5.418 ( -0.000 -0.000 25.784) 25.784 6.176 ( 0.000 0.000 -1.761) 1.761 6.181 ( 0.000 0.000 -31.023) 31.023 6.194 ( 0.000 0.000 1.511) 1.511 6.358 ( 0.000 -0.000 -22.394) 22.394 6.393 ( 0.000 0.000 18.043) 18.043 6.456 ( 0.000 0.000 5.820) 5.820 6.493 ( 0.000 0.000 14.075) 14.075 6.535 ( -0.000 0.000 -14.206) 14.206 6.764 ( -0.000 0.000 -1.745) 1.745 6.998 ( 0.000 0.000 -0.794) 0.794 7.181 ( 0.000 0.000 -21.237) 21.237 7.237 ( 0.000 0.000 -8.053) 8.053 7.328 ( -0.000 0.000 7.327) 7.327 7.434 ( 0.000 -0.000 1.868) 1.868 7.518 ( 0.000 0.000 -8.044) 8.044 7.608 ( 0.000 -0.000 -17.384) 17.384 7.648 ( 0.000 0.000 -0.615) 0.615 7.962 ( 0.000 0.000 22.444) 22.444 8.014 ( 0.000 -0.000 1.726) 1.726 8.067 ( -0.000 0.000 37.522) 37.522 8.076 ( 0.000 -0.000 2.217) 2.217 8.094 ( 0.000 -0.000 16.000) 16.000 8.273 ( 0.000 -0.000 14.340) 14.340 8.399 ( 0.000 -0.000 -6.405) 6.405 8.481 ( 0.000 0.000 12.708) 12.708 8.605 ( -0.000 -0.000 18.128) 18.128 8.674 ( -0.000 0.000 18.129) 18.129 8.778 ( 0.000 -0.000 11.100) 11.100 9.417 ( 0.000 0.000 -14.930) 14.930 9.632 ( -0.000 0.000 -13.150) 13.150 9.912 ( -0.000 -0.000 -0.140) 0.140 10.038 ( 0.000 0.000 24.630) 24.630 10.179 ( 0.000 0.000 -11.467) 11.467 10.224 ( 0.000 0.000 -13.129) 13.129 10.295 ( -0.000 0.000 -26.144) 26.144 10.319 ( 0.000 0.000 -17.755) 17.755 10.420 ( 0.000 0.000 -14.358) 14.358 10.457 ( 0.000 0.000 -16.609) 16.609 10.520 ( 0.000 0.000 -0.889) 0.889 10.534 ( 0.000 -0.000 6.371) 6.371 10.722 ( 0.000 -0.000 4.528) 4.528 10.938 ( 0.000 0.000 2.857) 2.857 11.015 ( -0.000 0.000 2.533) 2.533 11.330 ( 0.000 0.000 -23.765) 23.765 11.344 ( -0.000 0.000 6.096) 6.096 11.396 ( -0.000 0.000 -13.124) 13.124 11.482 ( 0.000 0.000 20.877) 20.877 11.517 ( 0.000 -0.000 18.034) 18.034 11.661 ( -0.000 0.000 10.969) 10.969 11.974 ( 0.000 0.000 9.063) 9.063 12.027 ( -0.000 0.000 7.224) 7.224 12.070 ( 0.000 0.000 -9.549) 9.549 12.216 ( 0.000 0.000 -6.909) 6.909 12.220 ( 0.000 0.000 11.615) 11.615 12.331 ( 0.000 0.000 -11.357) 11.357 12.409 ( 0.000 0.000 2.676) 2.676 12.450 ( 0.000 0.000 4.613) 4.613 12.839 ( 0.000 0.000 4.256) 4.256 13.434 ( 0.000 0.000 5.105) 5.105 13.524 ( -0.000 0.000 4.845) 4.845 13.604 ( 0.000 0.000 8.789) 8.789 13.661 ( -0.000 0.000 0.872) 0.872 14.313 ( 0.000 0.000 -23.306) 23.306 14.908 ( -0.000 0.000 -22.700) 22.700 15.043 ( 0.000 0.000 -22.323) 22.323 15.254 ( 0.000 0.000 25.184) 25.184 15.857 ( 0.000 -0.000 23.313) 23.313 15.991 ( 0.000 0.000 23.453) 23.453 16.440 ( 0.000 0.000 -1.987) 1.987 16.857 ( 0.000 0.000 -3.115) 3.115 17.210 ( -0.000 0.000 -10.393) 10.393 17.478 ( 0.000 0.000 -13.843) 13.843 17.564 ( 0.000 0.000 -12.423) 12.423 18.010 ( 0.000 0.000 6.594) 6.594 18.033 ( 0.000 -0.000 9.953) 9.953 18.078 ( -0.000 -0.000 9.236) 9.236 18.608 ( 0.000 0.000 -3.574) 3.574 18.621 ( -0.000 -0.000 -2.614) 2.614 18.634 ( 0.000 -0.000 -2.099) 2.099 18.661 ( 0.000 -0.000 0.725) 0.725 18.701 ( 0.000 -0.000 2.613) 2.613 19.005 ( 0.000 -0.000 -3.740) 3.740 19.030 ( 0.000 0.000 -2.401) 2.401 19.617 ( -0.000 0.000 4.822) 4.822 19.627 ( 0.000 -0.000 5.332) 5.332 20.059 ( 0.000 0.000 3.636) 3.636 20.386 ( 0.000 0.000 -7.623) 7.623 20.391 ( 0.000 0.000 -7.308) 7.308 20.645 ( 0.000 -0.000 -5.809) 5.809 23.890 ( 0.000 0.000 -0.226) 0.226 23.903 ( 0.000 0.000 -0.218) 0.218 23.904 ( 0.000 -0.000 0.385) 0.385 23.911 ( 0.000 0.000 0.163) 0.163 23.977 ( -0.000 -0.000 1.099) 1.099 24.083 ( 0.000 -0.000 -1.315) 1.315 24.232 ( 0.000 0.000 -1.996) 1.996 24.277 ( 0.000 -0.000 1.378) 1.378 24.296 ( 0.000 -0.000 0.920) 0.920 24.368 ( 0.000 0.000 -3.595) 3.595 24.424 ( -0.000 0.000 7.885) 7.885 24.523 ( 0.000 -0.000 4.632) 4.632 24.860 ( 0.000 0.000 1.930) 1.930 25.027 ( -0.000 0.000 -5.305) 5.305 25.197 ( 0.000 -0.000 -5.062) 5.062 25.202 ( -0.000 -0.000 3.564) 3.564 25.245 ( 0.000 0.000 -4.516) 4.516 25.301 ( -0.000 -0.000 1.000) 1.000 25.777 ( 0.000 0.000 2.150) 2.150 26.017 ( -0.000 0.000 -5.417) 5.417 26.021 ( -0.000 0.000 -4.971) 4.971 26.128 ( -0.000 0.000 -4.505) 4.505 26.142 ( 0.000 0.000 0.548) 0.548 26.164 ( -0.000 0.000 0.035) 0.035 26.648 ( 0.000 0.000 3.955) 3.955 26.763 ( 0.000 0.000 4.680) 4.680 26.860 ( -0.000 0.000 7.619) 7.619 26.921 ( -0.000 0.000 -0.251) 0.251 27.179 ( -0.000 0.000 -2.091) 2.091 27.224 ( -0.000 0.000 0.039) 0.039 27.392 ( 0.000 0.000 2.862) 2.862 27.698 ( 0.000 0.000 -2.115) 2.115 ======================= Grid point 44 (10/32) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 13.803 8.038 21.994) 27.182 0.841 ( 18.091 10.264 19.731) 28.670 1.290 ( 2.293 1.210 -11.201) 11.497 1.446 ( 23.041 13.149 30.109) 40.129 1.532 ( -1.690 -0.563 13.097) 13.218 1.836 ( -1.249 -1.838 -2.850) 3.613 1.850 ( -1.030 1.239 -1.186) 2.001 1.920 ( 2.627 1.499 10.497) 10.924 1.961 ( 2.489 -2.622 -6.414) 7.363 1.997 ( 1.403 4.626 -3.430) 5.927 2.099 ( 3.968 1.907 -0.641) 4.449 2.138 ( 3.057 3.046 1.362) 4.525 2.183 ( 3.020 -0.234 5.231) 6.045 2.252 ( 2.295 1.568 -3.312) 4.324 2.300 ( 3.283 2.069 1.662) 4.221 2.381 ( -1.816 -1.299 1.524) 2.704 2.464 ( 2.008 3.213 -0.651) 3.844 2.491 ( 0.483 -1.520 -3.509) 3.855 2.525 ( 1.498 0.565 -1.810) 2.416 2.564 ( 3.781 2.440 3.917) 5.966 2.649 ( -0.609 -0.188 2.515) 2.595 2.686 ( -0.485 -0.202 4.354) 4.386 2.745 ( 3.877 2.198 2.016) 4.891 2.871 ( 0.018 -0.485 -1.115) 1.216 2.942 ( 2.174 3.276 1.960) 4.393 2.960 ( 5.266 1.478 -2.874) 6.178 3.107 ( -1.513 -0.191 -1.109) 1.886 3.132 ( 1.774 0.588 3.958) 4.377 3.216 ( 2.819 1.374 3.975) 5.064 3.311 ( -5.388 -2.226 -6.612) 8.815 3.353 ( -1.467 -2.756 -8.192) 8.767 3.390 ( -0.509 0.590 -8.152) 8.189 3.564 ( 8.189 4.830 -1.976) 9.711 3.642 ( -4.329 -2.437 -5.475) 7.393 3.809 ( -0.211 -0.178 -0.969) 1.008 4.115 ( -5.956 -3.007 -2.452) 7.108 4.224 ( -2.528 0.761 -1.918) 3.263 4.283 ( 4.896 -2.185 -8.526) 10.072 4.308 ( 0.185 1.617 8.622) 8.774 4.438 ( 5.899 4.253 -6.668) 9.866 4.683 ( 1.529 0.841 17.312) 17.400 4.996 ( -3.096 -1.612 8.448) 9.141 5.095 ( -10.927 -4.487 -3.892) 12.438 5.183 ( 0.109 -3.329 -6.744) 7.522 5.306 ( 0.167 2.615 -15.883) 16.098 5.355 ( 0.889 -0.583 0.377) 1.128 5.538 ( 6.049 3.496 2.352) 7.372 5.981 ( -15.889 -9.451 8.356) 20.288 6.045 ( -12.984 -6.899 -4.749) 15.451 6.167 ( -9.082 1.361 -12.993) 15.911 6.235 ( 2.914 -7.772 -4.791) 9.584 6.317 ( -7.423 -4.458 -8.184) 11.914 6.441 ( -4.569 -0.870 1.196) 4.802 6.485 ( -2.512 1.173 -15.690) 15.933 6.586 ( -2.794 -3.239 -15.084) 15.679 6.804 ( -2.023 -3.031 -3.110) 4.791 6.861 ( -7.137 -4.331 0.699) 8.377 6.967 ( -12.758 -2.932 -8.136) 15.413 7.098 ( -0.287 -5.365 -5.697) 7.831 7.147 ( -11.512 -2.567 -3.033) 12.179 7.407 ( -5.909 -6.843 -3.427) 9.669 7.567 ( -4.076 2.668 0.367) 4.886 7.654 ( 2.607 0.662 0.976) 2.861 7.763 ( 5.324 -3.436 0.180) 6.339 7.848 ( -6.132 2.221 7.555) 9.981 7.955 ( 0.461 -1.190 32.227) 32.252 8.017 ( 6.268 3.346 3.190) 7.788 8.187 ( 0.825 -3.792 7.596) 8.530 8.235 ( 1.425 3.263 12.431) 12.931 8.329 ( 2.456 11.284 7.539) 13.791 8.430 ( 9.805 -3.727 15.089) 18.377 8.566 ( 7.312 6.325 12.311) 15.653 8.735 ( 6.427 2.280 12.098) 13.888 8.821 ( 14.206 9.542 10.951) 20.317 8.923 ( 13.293 7.507 7.764) 17.127 9.481 ( 5.247 2.923 -10.643) 12.221 9.647 ( 0.980 0.629 -11.293) 11.353 9.868 ( -2.976 -1.519 4.819) 5.864 10.067 ( -0.552 -1.775 2.509) 3.123 10.122 ( -2.859 0.285 -4.084) 4.993 10.169 ( -3.379 -2.793 -11.546) 12.351 10.251 ( -3.896 -0.601 -14.205) 14.741 10.316 ( 0.666 -1.327 -12.222) 12.312 10.406 ( -2.884 -1.930 -10.211) 10.785 10.506 ( -1.169 5.045 -5.295) 7.406 10.521 ( 6.681 -1.987 -10.991) 13.015 10.621 ( 6.368 4.393 -5.364) 9.414 10.764 ( 2.479 1.326 3.563) 4.539 10.944 ( 0.077 -0.160 1.940) 1.948 10.968 ( -2.297 -1.137 -0.063) 2.564 11.250 ( -6.481 -2.406 6.414) 9.430 11.342 ( 0.941 -2.378 -12.847) 13.100 11.387 ( 0.014 1.343 -7.609) 7.726 11.535 ( 2.087 0.898 8.386) 8.688 11.567 ( -6.395 -2.386 8.356) 10.789 11.617 ( 2.695 0.870 8.669) 9.120 11.817 ( -8.045 -5.386 12.909) 16.136 11.890 ( -8.880 -3.998 6.171) 11.529 12.012 ( -5.046 -3.277 -6.009) 8.503 12.164 ( -2.999 -0.624 1.403) 3.369 12.211 ( -3.311 -4.651 -1.148) 5.823 12.273 ( -1.560 0.399 7.463) 7.634 12.389 ( 0.358 1.187 -0.409) 1.306 12.465 ( 3.240 1.216 0.257) 3.471 12.904 ( 6.024 3.440 4.778) 8.423 13.363 ( 0.011 0.207 19.284) 19.285 13.568 ( 2.995 1.657 4.517) 5.667 13.682 ( 4.226 1.848 8.147) 9.362 13.777 ( 10.060 6.272 1.732) 11.981 14.341 ( 2.219 1.282 -21.203) 21.357 14.894 ( -2.828 -1.857 -19.704) 19.993 15.035 ( -1.534 -0.490 -20.422) 20.486 15.252 ( 1.441 0.633 21.921) 21.977 15.808 ( -3.931 -2.201 22.845) 23.286 15.929 ( -4.941 -2.894 22.414) 23.134 16.329 ( -9.803 -5.632 -0.943) 11.345 16.839 ( 1.198 0.688 -6.874) 7.012 17.159 ( -4.387 -2.627 -11.578) 12.657 17.413 ( -6.796 -3.522 -13.511) 15.528 17.504 ( -6.086 -4.090 -12.755) 14.712 17.898 ( -9.749 -4.065 6.984) 12.663 18.022 ( 0.642 -3.453 9.490) 10.119 18.080 ( -1.849 1.611 7.410) 7.805 18.466 ( -5.828 -4.092 -2.658) 7.601 18.635 ( -0.952 1.657 -2.756) 3.353 18.688 ( 1.742 0.361 -1.402) 2.265 18.708 ( 3.292 1.401 -0.295) 3.590 18.988 ( 1.191 -0.123 -2.796) 3.041 19.044 ( 7.198 1.268 -3.785) 8.230 19.153 ( 14.311 11.940 -9.405) 20.877 19.682 ( 5.566 2.167 4.380) 7.407 19.774 ( 10.506 6.573 -2.910) 12.730 20.078 ( 2.722 1.558 3.923) 5.023 20.394 ( -1.251 -0.450 -7.184) 7.306 20.525 ( 10.766 5.965 -7.221) 14.270 20.713 ( 7.575 4.417 -4.983) 10.085 23.676 ( -5.055 -2.916 10.617) 12.115 23.885 ( -0.816 -0.634 0.231) 1.059 23.910 ( -0.294 0.909 -0.228) 0.983 23.922 ( 1.564 -0.129 0.027) 1.569 24.068 ( -1.480 -0.269 -1.013) 1.813 24.085 ( 1.185 0.271 -2.070) 2.401 24.180 ( -0.840 -0.539 -1.893) 2.140 24.263 ( -1.096 -0.562 -0.282) 1.263 24.360 ( 0.053 -0.675 -1.787) 1.911 24.387 ( 1.570 1.509 -0.811) 2.324 24.423 ( 0.000 0.094 5.245) 5.246 24.524 ( 0.224 0.072 4.761) 4.766 24.773 ( -1.680 -0.964 4.654) 5.040 25.089 ( 0.848 0.464 -4.336) 4.443 25.183 ( -1.476 -0.827 -4.257) 4.581 25.215 ( -1.115 -0.685 -4.577) 4.760 25.355 ( 3.681 2.109 0.161) 4.245 25.444 ( 12.119 7.047 -12.204) 18.587 25.747 ( -2.454 -1.405 2.283) 3.634 25.948 ( -3.245 -2.846 -2.376) 4.927 26.010 ( -5.968 -0.646 -0.415) 6.017 26.080 ( 2.994 -1.889 -5.440) 6.491 26.135 ( -0.583 1.597 -3.328) 3.737 26.267 ( 3.774 2.000 -6.397) 7.692 26.642 ( -0.419 -0.136 4.651) 4.672 26.734 ( -1.498 -1.010 7.617) 7.828 26.848 ( -0.353 -0.123 6.059) 6.070 26.955 ( 2.061 1.151 1.103) 2.606 27.178 ( -0.249 -0.070 -1.750) 1.769 27.224 ( 0.029 -0.061 0.369) 0.376 27.394 ( 0.060 0.077 2.242) 2.244 27.491 ( -12.186 -7.061 9.661) 17.078 ======================= Grid point 45 (11/32) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 14.502 9.680 4.198) 17.935 1.204 ( 13.629 5.470 8.333) 16.885 1.311 ( 3.066 0.757 1.411) 3.459 1.480 ( -1.559 0.865 10.439) 10.590 1.706 ( -2.798 -0.999 -1.870) 3.510 1.813 ( -3.509 -0.997 0.794) 3.733 1.936 ( 6.593 -0.533 7.454) 9.966 1.959 ( 2.060 0.661 1.451) 2.605 2.013 ( 0.159 2.838 -1.180) 3.078 2.065 ( 4.710 4.242 6.265) 8.913 2.130 ( -0.674 1.667 1.920) 2.630 2.194 ( 3.065 0.456 -0.874) 3.220 2.249 ( 1.181 0.241 -2.593) 2.859 2.286 ( 6.081 2.747 -0.218) 6.676 2.324 ( 1.110 -0.946 2.172) 2.616 2.446 ( 1.905 0.770 -0.969) 2.272 2.470 ( 0.307 2.924 0.018) 2.940 2.523 ( 1.600 -1.069 1.169) 2.251 2.575 ( -0.667 3.309 1.095) 3.549 2.611 ( 1.100 -2.818 9.808) 10.264 2.655 ( 5.177 1.364 -0.750) 5.406 2.737 ( 0.646 1.305 1.525) 2.109 2.831 ( 5.205 3.661 3.768) 7.395 2.913 ( 5.206 3.582 -1.040) 6.405 2.959 ( -2.151 0.582 -4.117) 4.681 3.044 ( 1.530 -1.073 -4.543) 4.912 3.124 ( 0.438 3.018 -10.515) 10.948 3.158 ( -1.311 -3.509 3.848) 5.370 3.198 ( 3.885 3.661 0.596) 5.371 3.274 ( 0.278 -0.959 -7.349) 7.417 3.369 ( 1.426 0.543 -4.670) 4.913 3.435 ( -0.992 -1.116 0.186) 1.505 3.616 ( 11.186 7.083 -1.895) 13.375 3.721 ( 3.226 1.605 1.799) 4.027 3.801 ( -0.794 -0.527 2.164) 2.365 4.040 ( -0.329 0.644 -3.059) 3.143 4.214 ( 1.198 4.983 -1.031) 5.227 4.346 ( 6.574 -5.733 6.001) 10.588 4.405 ( 3.180 5.228 -6.434) 8.879 4.554 ( 4.094 4.066 -3.328) 6.661 4.699 ( -5.309 -4.375 6.638) 9.560 4.843 ( -7.827 -7.014 -3.346) 11.030 4.979 ( 0.220 4.386 11.829) 12.618 5.145 ( -3.944 -1.432 -2.113) 4.697 5.332 ( 0.226 -0.301 15.836) 15.841 5.346 ( 1.402 -2.649 -7.126) 7.731 5.540 ( -10.812 -4.036 4.758) 12.483 5.622 ( -17.343 -6.215 6.363) 19.491 5.806 ( -1.347 -2.356 -6.770) 7.293 6.014 ( -7.362 -9.455 -13.681) 18.186 6.043 ( -11.288 -3.730 -2.552) 12.159 6.190 ( -9.071 -8.114 -14.788) 19.153 6.340 ( -1.395 4.201 -7.780) 8.952 6.418 ( -2.313 0.458 -6.810) 7.207 6.483 ( 0.070 -9.696 -13.703) 16.787 6.670 ( -7.020 -5.095 -11.356) 14.289 6.738 ( -8.763 1.467 -18.567) 20.583 6.870 ( -1.974 2.823 -17.424) 17.761 6.971 ( -8.345 -1.450 -18.960) 20.766 7.098 ( 3.474 -4.173 1.365) 5.599 7.342 ( 1.074 0.222 6.398) 6.492 7.494 ( -3.531 0.070 11.229) 11.771 7.555 ( -4.767 -5.146 7.382) 10.183 7.749 ( -1.901 -3.022 13.770) 14.225 7.923 ( 2.819 3.337 17.734) 18.264 7.974 ( 4.582 1.726 15.990) 16.722 8.108 ( -1.733 0.928 9.488) 9.689 8.186 ( 6.120 -2.390 -2.736) 7.117 8.287 ( -1.517 2.821 16.359) 16.670 8.405 ( -1.305 5.176 7.917) 9.549 8.520 ( 3.786 1.262 16.522) 16.997 8.766 ( 10.666 0.696 -1.719) 10.826 8.920 ( 9.597 6.170 13.119) 17.386 9.182 ( 13.246 8.535 8.936) 18.115 9.222 ( 15.785 10.062 1.821) 18.807 9.568 ( 2.809 -1.088 -3.301) 4.469 9.665 ( 0.398 1.808 -5.501) 5.805 9.809 ( -3.495 -0.262 1.161) 3.692 9.990 ( -5.514 -5.026 -6.111) 9.644 10.031 ( -3.135 -2.515 -5.523) 6.830 10.152 ( -1.703 2.852 -12.269) 12.711 10.209 ( -1.066 0.832 -3.265) 3.534 10.285 ( -1.302 -3.926 5.014) 6.500 10.332 ( -3.429 -3.440 -10.688) 11.740 10.557 ( 3.877 3.729 -6.934) 8.776 10.638 ( 6.289 1.639 -13.956) 15.395 10.743 ( 2.541 3.324 -3.643) 5.547 10.787 ( 0.572 -0.568 0.294) 0.858 10.920 ( -0.363 -0.612 -8.847) 8.875 10.971 ( -0.143 1.706 -3.278) 3.698 11.142 ( -3.196 -2.007 3.963) 5.472 11.310 ( -3.419 -4.329 2.051) 5.885 11.352 ( -3.455 -3.661 1.753) 5.330 11.437 ( -2.213 1.875 -8.237) 8.733 11.494 ( -6.846 -4.017 0.709) 7.969 11.603 ( -1.598 -0.595 -2.798) 3.277 11.774 ( 1.280 1.042 5.910) 6.136 11.820 ( 0.460 -0.008 12.559) 12.568 11.908 ( -2.074 -1.592 2.454) 3.586 12.083 ( -4.871 -4.587 2.297) 7.074 12.147 ( -0.897 0.582 -0.979) 1.450 12.265 ( -0.709 -0.183 6.851) 6.890 12.423 ( 0.577 3.652 0.664) 3.757 12.504 ( 1.632 -1.758 -0.865) 2.550 13.077 ( 9.260 5.150 6.378) 12.367 13.404 ( 2.272 2.011 16.735) 17.008 13.591 ( -1.009 -1.270 6.638) 6.833 13.821 ( 8.866 4.878 5.965) 11.747 14.049 ( 13.969 8.495 1.603) 16.428 14.376 ( 0.450 0.304 -14.553) 14.563 14.735 ( -10.265 -7.438 -7.529) 14.743 14.962 ( -6.903 -1.702 -15.738) 17.270 15.334 ( 5.926 1.888 14.018) 15.336 15.743 ( -1.945 0.660 17.488) 17.608 15.843 ( -1.146 -1.971 16.960) 17.113 16.078 ( -12.356 -6.878 2.245) 14.319 16.911 ( 4.682 2.791 -10.857) 12.148 17.049 ( -4.040 -3.624 -13.116) 14.195 17.228 ( -10.720 -2.245 -11.337) 15.764 17.316 ( -8.374 -8.678 -12.371) 17.276 17.711 ( -8.292 -2.473 7.308) 11.326 18.000 ( 0.055 -3.443 4.951) 6.030 18.114 ( 3.355 4.423 8.781) 10.389 18.359 ( -3.337 -2.920 -4.101) 6.040 18.606 ( -5.294 2.296 -0.959) 5.850 18.620 ( -2.483 -4.216 0.378) 4.908 18.818 ( 4.968 1.476 -3.865) 6.465 19.053 ( 6.507 -0.115 -2.572) 6.998 19.161 ( 4.952 3.031 0.322) 5.815 19.324 ( -1.056 3.942 0.926) 4.185 19.821 ( 7.582 1.966 4.992) 9.288 19.978 ( 8.371 5.642 -6.832) 12.189 20.167 ( 4.580 2.409 5.060) 7.238 20.318 ( -5.930 -2.761 -6.785) 9.425 20.748 ( 8.849 4.794 -7.426) 12.507 20.918 ( 9.163 5.404 -6.310) 12.368 23.683 ( 3.832 2.230 5.422) 7.004 23.857 ( -1.947 -1.277 0.784) 2.457 23.910 ( -0.451 0.486 -0.350) 0.750 23.951 ( 1.974 -0.057 -0.024) 1.975 24.023 ( -2.715 -0.973 0.201) 2.891 24.076 ( -1.192 -0.302 0.058) 1.231 24.189 ( 1.376 0.243 -3.849) 4.095 24.241 ( -1.164 -0.316 -2.616) 2.880 24.343 ( -0.512 -1.385 -0.333) 1.514 24.397 ( -0.110 0.133 1.806) 1.814 24.422 ( -0.717 0.540 3.162) 3.287 24.531 ( 0.406 0.015 4.770) 4.787 24.772 ( 0.667 0.407 3.775) 3.855 25.100 ( 0.522 0.160 -3.770) 3.809 25.149 ( -1.516 -0.780 -4.379) 4.700 25.201 ( -0.395 -0.299 -4.749) 4.774 25.438 ( 4.083 2.171 0.075) 4.625 25.568 ( 0.264 0.637 -6.811) 6.846 25.701 ( -1.066 -0.813 1.975) 2.387 25.843 ( -4.803 -3.536 1.680) 6.197 25.978 ( -0.354 2.684 -3.460) 4.393 26.080 ( 1.081 -3.960 -5.726) 7.045 26.163 ( 0.817 3.442 -6.784) 7.651 26.286 ( -1.575 -1.571 -10.076) 10.319 26.647 ( 0.503 1.108 5.348) 5.485 26.726 ( 1.210 -0.309 9.550) 9.631 26.853 ( 0.582 0.713 4.984) 5.069 26.994 ( 1.895 0.873 3.156) 3.783 27.156 ( -2.945 -0.992 1.887) 3.635 27.218 ( -0.433 -1.313 1.493) 2.035 27.292 ( -5.549 -2.517 6.313) 8.774 27.401 ( 0.197 -0.079 0.908) 0.932 ======================= Grid point 46 (12/32) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 0.000 0.000 -2.255) 2.255 1.303 ( 0.000 0.000 5.991) 5.991 1.489 ( 0.000 0.000 5.514) 5.514 1.509 ( -0.000 0.000 -7.385) 7.385 1.587 ( -0.000 -0.000 9.825) 9.825 1.756 ( 0.000 0.000 6.377) 6.377 1.945 ( 0.000 -0.000 0.815) 0.815 1.964 ( 0.000 0.000 0.047) 0.047 2.041 ( 0.000 0.000 2.993) 2.993 2.084 ( 0.000 0.000 6.165) 6.165 2.182 ( 0.000 0.000 -0.342) 0.342 2.235 ( 0.000 0.000 -2.412) 2.412 2.250 ( -0.000 0.000 -1.473) 1.473 2.315 ( 0.000 0.000 -3.106) 3.106 2.389 ( 0.000 0.000 1.433) 1.433 2.428 ( -0.000 0.000 0.311) 0.311 2.500 ( 0.000 0.000 -1.699) 1.699 2.555 ( 0.000 0.000 6.125) 6.125 2.589 ( 0.000 -0.000 11.834) 11.834 2.598 ( -0.000 0.000 2.194) 2.194 2.692 ( 0.000 0.000 -5.128) 5.128 2.734 ( 0.000 0.000 -0.080) 0.080 2.899 ( 0.000 0.000 -2.773) 2.773 2.926 ( 0.000 0.000 2.895) 2.895 3.042 ( 0.000 0.000 -1.109) 1.109 3.053 ( -0.000 0.000 -1.152) 1.152 3.080 ( 0.000 0.000 -3.369) 3.369 3.185 ( 0.000 0.000 -4.273) 4.273 3.281 ( -0.000 0.000 -6.022) 6.022 3.287 ( 0.000 -0.000 -3.630) 3.630 3.342 ( 0.000 0.000 -0.148) 0.148 3.416 ( 0.000 0.000 -3.727) 3.727 3.687 ( 0.000 0.000 -1.665) 1.665 3.779 ( 0.000 0.000 3.429) 3.429 3.915 ( -0.000 -0.000 5.175) 5.175 4.058 ( 0.000 0.000 -4.186) 4.186 4.299 ( 0.000 -0.000 -6.178) 6.178 4.351 ( 0.000 0.000 -15.210) 15.210 4.468 ( -0.000 -0.000 19.063) 19.063 4.499 ( 0.000 0.000 9.709) 9.709 4.704 ( 0.000 0.000 -1.770) 1.770 4.717 ( 0.000 -0.000 -5.477) 5.477 4.975 ( 0.000 0.000 6.972) 6.972 5.112 ( -0.000 -0.000 4.848) 4.848 5.248 ( 0.000 0.000 6.505) 6.505 5.296 ( 0.000 -0.000 6.877) 6.877 5.414 ( 0.000 0.000 8.294) 8.294 5.568 ( 0.000 0.000 5.689) 5.689 5.736 ( 0.000 0.000 2.747) 2.747 5.878 ( 0.000 0.000 3.467) 3.467 5.999 ( 0.000 0.000 -27.944) 27.944 6.036 ( -0.000 -0.000 -19.401) 19.401 6.339 ( 0.000 -0.000 1.352) 1.352 6.390 ( 0.000 0.000 -16.065) 16.065 6.499 ( 0.000 0.000 -11.693) 11.693 6.530 ( 0.000 0.000 -9.549) 9.549 6.715 ( 0.000 0.000 -19.846) 19.846 6.812 ( 0.000 0.000 -26.346) 26.346 6.916 ( 0.000 0.000 -26.339) 26.339 7.113 ( 0.000 0.000 1.675) 1.675 7.378 ( 0.000 0.000 10.960) 10.960 7.421 ( 0.000 0.000 -1.442) 1.442 7.524 ( 0.000 0.000 15.942) 15.942 7.711 ( 0.000 0.000 18.535) 18.535 7.944 ( 0.000 0.000 28.243) 28.243 8.060 ( 0.000 0.000 21.610) 21.610 8.094 ( 0.000 -0.000 -3.192) 3.192 8.197 ( 0.000 0.000 6.908) 6.908 8.292 ( 0.000 0.000 9.356) 9.356 8.417 ( 0.000 0.000 8.955) 8.955 8.560 ( 0.000 0.000 15.064) 15.064 8.862 ( 0.000 0.000 -10.343) 10.343 9.044 ( 0.000 0.000 15.036) 15.036 9.312 ( 0.000 0.000 1.380) 1.380 9.507 ( 0.000 0.000 -1.528) 1.528 9.583 ( 0.000 0.000 12.328) 12.328 9.645 ( -0.000 0.000 1.553) 1.553 9.765 ( 0.000 0.000 -10.818) 10.818 9.890 ( 0.000 -0.000 -4.660) 4.660 9.974 ( 0.000 0.000 0.684) 0.684 10.188 ( 0.000 0.000 -9.513) 9.513 10.211 ( 0.000 0.000 -6.189) 6.189 10.235 ( 0.000 -0.000 -1.003) 1.003 10.262 ( 0.000 0.000 -5.351) 5.351 10.629 ( 0.000 0.000 -4.775) 4.775 10.730 ( -0.000 -0.000 -12.901) 12.901 10.736 ( 0.000 0.000 1.202) 1.202 10.794 ( 0.000 0.000 -8.872) 8.872 10.919 ( 0.000 0.000 -11.682) 11.682 10.974 ( 0.000 0.000 -6.195) 6.195 11.162 ( 0.000 -0.000 10.206) 10.206 11.172 ( -0.000 0.000 -5.695) 5.695 11.323 ( 0.000 0.000 8.201) 8.201 11.381 ( 0.000 0.000 -0.255) 0.255 11.460 ( 0.000 0.000 -11.382) 11.382 11.583 ( 0.000 0.000 -5.883) 5.883 11.794 ( 0.000 0.000 2.880) 2.880 11.814 ( 0.000 -0.000 11.775) 11.775 11.926 ( 0.000 0.000 5.076) 5.076 11.995 ( 0.000 0.000 5.429) 5.429 12.148 ( 0.000 0.000 -0.177) 0.177 12.253 ( 0.000 0.000 5.630) 5.630 12.454 ( 0.000 0.000 1.363) 1.363 12.500 ( 0.000 -0.000 -1.272) 1.272 13.204 ( 0.000 0.000 9.093) 9.093 13.440 ( 0.000 -0.000 8.784) 8.784 13.553 ( 0.000 0.000 10.742) 10.742 13.947 ( 0.000 0.000 4.671) 4.671 14.300 ( -0.000 -0.000 -6.360) 6.360 14.334 ( 0.000 0.000 -0.918) 0.918 14.558 ( 0.000 0.000 -4.855) 4.855 14.864 ( 0.000 0.000 -10.647) 10.647 15.405 ( 0.000 0.000 13.504) 13.504 15.755 ( 0.000 0.000 9.217) 9.217 15.854 ( 0.000 0.000 7.659) 7.659 15.893 ( 0.000 0.000 11.167) 11.167 16.946 ( 0.000 0.000 -12.966) 12.966 17.068 ( -0.000 0.000 -11.185) 11.185 17.102 ( 0.000 0.000 -13.731) 13.731 17.158 ( 0.000 0.000 -10.589) 10.589 17.628 ( 0.000 0.000 7.898) 7.898 17.981 ( 0.000 0.000 4.396) 4.396 18.190 ( 0.000 0.000 6.808) 6.808 18.312 ( 0.000 -0.000 -5.095) 5.095 18.542 ( -0.000 0.000 6.042) 6.042 18.594 ( 0.000 -0.000 -4.693) 4.693 18.867 ( 0.000 0.000 -4.389) 4.389 19.120 ( 0.000 0.000 -4.894) 4.894 19.246 ( 0.000 -0.000 3.446) 3.446 19.284 ( -0.000 0.000 3.762) 3.762 19.897 ( 0.000 0.000 7.240) 7.240 20.144 ( -0.000 -0.000 -7.239) 7.239 20.180 ( 0.000 0.000 -7.423) 7.423 20.225 ( 0.000 0.000 5.435) 5.435 20.847 ( 0.000 0.000 -7.605) 7.605 21.026 ( 0.000 0.000 -6.798) 6.798 23.769 ( 0.000 0.000 1.877) 1.877 23.800 ( 0.000 0.000 2.804) 2.804 23.908 ( 0.000 0.000 -0.385) 0.385 23.970 ( 0.000 0.000 0.050) 0.050 23.993 ( 0.000 0.000 0.371) 0.371 24.061 ( 0.000 0.000 0.416) 0.416 24.215 ( 0.000 -0.000 -4.894) 4.894 24.218 ( -0.000 0.000 -2.870) 2.870 24.331 ( 0.000 0.000 0.467) 0.467 24.398 ( 0.000 0.000 -0.667) 0.667 24.417 ( 0.000 0.000 5.426) 5.426 24.534 ( 0.000 0.000 4.851) 4.851 24.781 ( 0.000 0.000 3.713) 3.713 25.108 ( 0.000 0.000 -3.402) 3.402 25.129 ( 0.000 0.000 -5.408) 5.408 25.196 ( 0.000 0.000 -4.302) 4.302 25.514 ( 0.000 0.000 -1.442) 1.442 25.529 ( -0.000 -0.000 -1.226) 1.226 25.698 ( 0.000 0.000 1.116) 1.116 25.776 ( 0.000 0.000 2.332) 2.332 25.999 ( 0.000 0.000 -2.999) 2.999 26.065 ( 0.000 0.000 -7.516) 7.516 26.217 ( 0.000 -0.000 -7.416) 7.416 26.225 ( 0.000 0.000 -10.176) 10.176 26.659 ( 0.000 0.000 4.623) 4.623 26.742 ( 0.000 0.000 8.793) 8.793 26.867 ( 0.000 0.000 4.554) 4.554 27.039 ( 0.000 0.000 5.319) 5.319 27.077 ( -0.000 -0.000 7.137) 7.137 27.203 ( 0.000 0.000 0.394) 0.394 27.255 ( 0.000 0.000 1.751) 1.751 27.402 ( 0.000 0.000 0.231) 0.231 ======================= Grid point 51 (13/32) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 10.045 16.353 9.664) 21.488 1.127 ( 8.414 16.901 11.889) 22.311 1.317 ( 0.633 2.487 -5.506) 6.075 1.482 ( -0.499 -3.155 12.744) 13.138 1.711 ( 2.455 3.551 7.089) 8.301 1.833 ( 0.431 -1.167 -5.244) 5.390 1.888 ( 2.807 7.400 5.210) 9.476 1.935 ( -1.972 0.756 2.962) 3.638 1.982 ( 4.032 3.581 2.321) 5.871 2.066 ( 4.108 3.881 0.012) 5.651 2.147 ( 3.719 2.101 1.563) 4.548 2.185 ( -1.685 0.762 1.011) 2.107 2.216 ( 0.116 3.680 4.197) 5.583 2.262 ( 1.764 2.679 -2.347) 3.974 2.321 ( -1.177 -0.130 2.511) 2.776 2.420 ( 2.065 3.337 0.717) 3.990 2.462 ( 2.149 0.685 -4.093) 4.673 2.513 ( -1.540 -0.756 0.444) 1.772 2.562 ( 1.210 0.210 -0.668) 1.398 2.623 ( -0.574 2.237 4.226) 4.816 2.682 ( -0.257 3.186 9.982) 10.481 2.706 ( 7.577 8.307 -0.218) 11.245 2.792 ( 1.300 2.182 0.344) 2.563 2.878 ( 0.641 1.018 -1.451) 1.885 2.968 ( 2.946 0.029 -1.592) 3.349 3.019 ( -1.432 2.600 -1.823) 3.483 3.118 ( 1.136 -1.663 -7.712) 7.970 3.162 ( 0.891 3.579 -1.568) 4.007 3.218 ( -0.577 -1.901 0.730) 2.117 3.268 ( 0.645 2.552 -6.417) 6.936 3.374 ( -0.146 -0.072 -6.036) 6.038 3.416 ( 3.479 7.396 3.769) 9.001 3.570 ( -0.159 -0.434 -4.993) 5.014 3.705 ( 4.766 6.905 0.615) 8.412 3.806 ( -0.329 0.566 -0.010) 0.655 4.051 ( -1.440 -5.523 -2.659) 6.297 4.182 ( 0.896 -0.775 -0.069) 1.187 4.283 ( -1.144 3.101 8.384) 9.012 4.410 ( 1.945 6.449 -7.344) 9.965 4.536 ( 4.310 3.749 -6.846) 8.916 4.745 ( 0.854 3.769 9.534) 10.287 4.885 ( -5.993 -9.414 6.532) 12.931 4.976 ( -1.028 -6.977 -0.159) 7.054 5.105 ( -2.002 -1.638 -3.233) 4.141 5.306 ( -0.364 -1.215 8.488) 8.583 5.443 ( 1.909 7.627 -8.779) 11.785 5.595 ( 1.340 -2.035 7.125) 7.530 5.723 ( -7.042 -15.106 5.865) 17.668 5.842 ( -7.869 -14.458 -1.901) 16.570 6.047 ( -2.868 -6.644 -0.702) 7.270 6.103 ( -10.443 -8.507 -21.068) 25.006 6.233 ( -7.508 -10.241 -11.824) 17.351 6.312 ( -5.419 -10.925 -4.051) 12.851 6.378 ( -3.063 -10.326 -5.018) 11.882 6.536 ( -2.773 1.421 -19.362) 19.611 6.706 ( -4.152 -4.460 -10.213) 11.892 6.818 ( -1.550 -8.702 -12.814) 15.567 6.852 ( 2.425 -1.803 -13.986) 14.308 6.982 ( 0.774 -2.162 -13.556) 13.749 7.198 ( -3.742 0.209 -1.233) 3.946 7.293 ( -1.706 -2.561 3.011) 4.306 7.583 ( -1.011 -3.916 6.020) 7.253 7.601 ( 0.523 -0.152 13.543) 13.554 7.718 ( -5.742 -2.280 0.497) 6.198 7.783 ( -1.570 -3.957 15.761) 16.326 7.953 ( -0.447 -1.671 28.276) 28.329 8.067 ( -0.810 -2.837 7.129) 7.716 8.193 ( 1.520 6.471 -0.167) 6.649 8.311 ( 3.879 3.841 13.394) 14.464 8.433 ( 8.045 4.786 9.743) 13.511 8.553 ( 2.352 4.924 10.662) 11.978 8.723 ( 4.053 15.297 9.768) 18.597 8.890 ( 4.404 11.514 8.325) 14.875 9.028 ( 11.042 12.570 8.325) 18.688 9.138 ( 7.481 13.495 4.789) 16.156 9.554 ( 0.627 3.819 -5.242) 6.516 9.659 ( 1.017 0.018 -7.678) 7.745 9.828 ( -0.264 -2.807 3.231) 4.288 10.008 ( -4.934 -4.140 -7.111) 9.594 10.066 ( -2.090 -3.890 -9.606) 10.572 10.153 ( 2.089 -0.824 -2.780) 3.573 10.207 ( -0.685 -4.178 -3.529) 5.512 10.316 ( -1.807 0.433 -5.396) 5.707 10.383 ( -3.278 0.461 -12.766) 13.189 10.449 ( 1.385 -2.401 -3.561) 4.513 10.644 ( 2.272 6.514 -13.412) 15.082 10.721 ( 4.891 5.123 -4.800) 8.556 10.791 ( 0.311 1.587 1.966) 2.545 10.913 ( -1.702 -1.617 -1.369) 2.718 10.966 ( 0.699 -0.838 -5.016) 5.133 11.181 ( -0.362 -3.318 2.439) 4.134 11.315 ( -5.493 -2.124 3.688) 6.949 11.379 ( -2.261 -3.235 -5.723) 6.952 11.442 ( 1.190 -3.229 -4.878) 5.970 11.559 ( -4.043 -4.278 2.593) 6.432 11.602 ( -0.170 -2.776 0.741) 2.878 11.755 ( -1.131 -1.128 8.281) 8.434 11.816 ( 0.197 -2.174 9.385) 9.635 11.942 ( -2.173 -1.123 1.058) 2.665 12.119 ( -2.310 -3.323 -4.332) 5.929 12.159 ( -1.771 -1.906 5.251) 5.860 12.250 ( -0.040 -1.728 7.266) 7.469 12.390 ( 0.979 -2.062 1.646) 2.814 12.512 ( 0.395 3.378 -1.355) 3.661 13.028 ( 5.470 9.752 5.619) 12.514 13.389 ( 2.050 2.519 18.210) 18.497 13.604 ( -0.051 0.967 6.049) 6.126 13.758 ( 4.338 7.943 6.645) 11.228 13.993 ( 9.042 15.028 1.597) 17.611 14.371 ( 0.653 1.090 -16.803) 16.851 14.822 ( -6.040 -7.050 -11.822) 15.031 14.948 ( -1.857 -7.761 -12.920) 15.186 15.324 ( 2.421 6.109 12.320) 13.963 15.745 ( -1.799 -4.664 19.732) 20.355 15.871 ( -0.749 -0.316 18.759) 18.776 16.138 ( -7.734 -13.678 1.394) 15.775 16.884 ( 2.459 4.243 -10.177) 11.297 17.034 ( -7.233 -11.620 -10.329) 17.147 17.258 ( -4.928 -10.565 -10.935) 15.984 17.403 ( -5.414 -6.697 -15.886) 18.070 17.853 ( 4.869 -4.985 2.866) 7.535 17.934 ( -8.978 1.137 11.917) 14.964 18.090 ( 2.602 -0.911 7.277) 7.782 18.342 ( -5.314 -7.674 -3.335) 9.912 18.601 ( -3.386 -7.472 1.759) 8.390 18.716 ( 6.127 -0.696 -3.858) 7.274 18.754 ( -1.784 7.842 -2.994) 8.582 19.025 ( -1.542 4.076 -3.351) 5.497 19.129 ( 4.802 6.852 0.911) 8.416 19.370 ( 8.644 7.647 -2.597) 11.829 19.735 ( -0.868 3.171 5.520) 6.425 19.933 ( 6.218 9.668 -6.834) 13.373 20.149 ( 3.304 5.950 4.854) 8.359 20.445 ( 1.659 0.716 -7.301) 7.522 20.550 ( -0.030 1.665 -6.137) 6.359 20.920 ( 8.235 14.184 -6.562) 17.665 23.665 ( 1.477 2.539 6.701) 7.317 23.879 ( -0.935 -0.441 0.143) 1.044 23.893 ( 0.432 -1.152 0.308) 1.269 23.951 ( 0.251 2.028 -0.266) 2.061 24.038 ( -0.809 -2.620 -0.433) 2.776 24.077 ( -0.825 -1.645 0.399) 1.883 24.182 ( 0.219 1.066 -3.674) 3.832 24.248 ( -0.282 -0.926 -2.090) 2.303 24.348 ( -1.371 -0.579 -0.784) 1.682 24.403 ( 0.166 0.091 2.025) 2.034 24.423 ( 0.801 -0.348 2.541) 2.687 24.525 ( -0.177 0.098 5.103) 5.107 24.769 ( 0.344 0.564 3.901) 3.956 25.096 ( 0.091 0.339 -4.023) 4.039 25.158 ( -0.814 -1.529 -3.992) 4.351 25.204 ( -0.328 -0.444 -4.868) 4.899 25.413 ( 2.111 3.850 0.113) 4.392 25.561 ( 2.175 3.227 -9.008) 9.813 25.708 ( -1.401 -2.283 2.416) 3.607 25.898 ( -4.958 -2.335 -1.120) 5.594 25.933 ( 1.697 -5.560 0.483) 5.833 26.093 ( -2.131 2.785 -6.264) 7.178 26.163 ( 3.209 0.686 -7.088) 7.811 26.296 ( -0.362 0.296 -9.805) 9.816 26.633 ( 0.080 -0.889 5.985) 6.052 26.723 ( -0.235 0.845 10.385) 10.422 26.856 ( 0.787 0.819 4.061) 4.217 26.980 ( 0.594 1.340 2.789) 3.151 27.171 ( -0.075 -1.155 -0.160) 1.168 27.221 ( -0.853 -0.143 1.425) 1.667 27.329 ( -4.252 -8.323 8.500) 12.633 27.397 ( -0.205 0.134 1.282) 1.305 ======================= Grid point 52 (14/32) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 0.993 0.494 9.830) 9.892 1.322 ( 3.861 10.721 -4.902) 12.405 1.395 ( 5.098 5.254 2.578) 7.762 1.524 ( 4.852 4.768 8.651) 11.005 1.694 ( -8.105 0.292 1.356) 8.223 1.791 ( -0.236 -1.638 0.711) 1.801 1.868 ( 0.131 -3.036 -5.122) 5.956 1.953 ( 1.463 -2.510 0.414) 2.934 2.077 ( 0.799 3.229 3.667) 4.951 2.093 ( -3.241 -0.957 4.250) 5.430 2.163 ( 1.581 -1.284 2.322) 3.089 2.238 ( 0.783 3.156 1.024) 3.409 2.279 ( 1.771 2.963 -5.406) 6.414 2.299 ( 0.911 -0.016 1.417) 1.685 2.362 ( 2.686 5.066 3.195) 6.564 2.430 ( 0.222 -2.464 -0.377) 2.503 2.475 ( -0.481 -1.426 2.009) 2.511 2.530 ( 2.798 -1.310 3.983) 5.041 2.564 ( 0.542 0.653 -0.456) 0.963 2.638 ( 1.283 1.726 4.749) 5.213 2.689 ( -2.800 1.169 6.800) 7.447 2.762 ( -0.959 2.709 -1.183) 3.108 2.883 ( 2.269 -0.684 -0.699) 2.471 2.952 ( -0.986 1.687 -0.810) 2.115 2.983 ( 1.934 -1.113 0.035) 2.232 3.040 ( 2.182 0.999 -0.449) 2.442 3.110 ( 1.942 0.324 2.739) 3.373 3.179 ( 1.694 4.265 -7.722) 8.983 3.247 ( -1.308 -0.186 -5.989) 6.133 3.334 ( 0.085 0.273 -1.871) 1.893 3.363 ( -0.794 4.478 -6.365) 7.822 3.465 ( 1.217 7.944 -6.868) 10.571 3.734 ( -4.215 1.419 -0.886) 4.535 3.787 ( 6.878 6.270 0.502) 9.321 3.844 ( 3.560 5.408 5.344) 8.395 4.020 ( 5.366 -4.370 0.553) 6.942 4.183 ( 2.197 -7.214 -6.699) 10.087 4.346 ( 3.454 2.486 3.295) 5.382 4.425 ( -1.996 -2.485 3.408) 4.666 4.559 ( -2.071 -2.642 -0.511) 3.395 4.657 ( -7.297 -0.571 5.193) 8.974 4.787 ( 3.367 1.129 -5.235) 6.326 5.042 ( 1.607 4.376 9.289) 10.393 5.097 ( 1.901 0.266 0.357) 1.952 5.242 ( -7.147 -4.095 7.605) 11.211 5.409 ( -6.620 -2.463 3.016) 7.680 5.477 ( -7.626 3.128 13.596) 15.900 5.598 ( -0.245 -4.942 -0.028) 4.948 5.692 ( -4.100 -0.034 4.195) 5.866 5.893 ( 1.199 -4.597 -7.522) 8.896 5.942 ( 1.274 -13.112 -1.066) 13.217 6.056 ( -5.086 -4.778 -17.823) 19.141 6.166 ( 0.282 -5.919 -12.897) 14.193 6.314 ( 5.519 -7.363 -14.752) 17.386 6.434 ( -5.018 -7.727 -5.925) 10.954 6.672 ( -3.347 5.248 -19.442) 20.414 6.740 ( -0.267 0.166 -24.648) 24.650 6.864 ( -1.773 -6.340 -25.710) 26.540 6.971 ( -3.054 6.133 -21.015) 22.104 7.144 ( -1.803 4.491 2.124) 5.285 7.286 ( 1.128 -3.871 2.637) 4.818 7.546 ( -1.723 1.689 11.896) 12.139 7.564 ( -7.160 5.196 14.150) 16.687 7.628 ( 5.240 -7.784 10.024) 13.730 7.800 ( 5.761 -7.676 22.362) 24.334 7.926 ( 1.970 -6.036 19.365) 20.379 8.042 ( 2.271 -5.966 5.741) 8.586 8.246 ( -1.209 4.371 15.480) 16.130 8.335 ( -0.187 1.270 16.094) 16.146 8.593 ( -1.726 11.138 2.830) 11.620 8.624 ( -2.575 7.510 6.999) 10.584 8.868 ( 2.741 6.782 -3.140) 7.961 9.057 ( 1.693 10.434 9.422) 14.160 9.296 ( 5.461 4.874 5.186) 8.970 9.387 ( 15.003 4.836 7.719) 17.552 9.535 ( -2.857 -2.713 -0.305) 3.952 9.683 ( 1.121 0.550 -2.912) 3.168 9.795 ( -3.739 -1.609 1.558) 4.358 9.875 ( -2.072 -6.759 -5.198) 8.774 10.024 ( -3.033 1.662 -5.713) 6.679 10.162 ( 1.181 -4.548 -3.968) 6.150 10.175 ( 1.419 -1.226 -1.188) 2.220 10.274 ( -1.704 1.039 -6.255) 6.565 10.308 ( -6.374 3.212 -10.016) 12.299 10.520 ( 8.073 -5.058 -8.472) 12.749 10.711 ( 1.649 2.151 -5.709) 6.320 10.769 ( -3.070 -0.934 -0.726) 3.290 10.813 ( 0.356 3.996 -4.535) 6.055 10.921 ( 2.654 -0.763 -9.176) 9.582 10.965 ( 0.410 -0.706 -7.630) 7.674 11.125 ( -1.999 -0.379 -1.758) 2.689 11.255 ( -3.638 0.627 1.683) 4.057 11.301 ( 0.021 -1.053 6.294) 6.382 11.413 ( -3.997 -5.015 0.113) 6.414 11.481 ( 0.140 1.411 -11.172) 11.262 11.565 ( -0.686 -2.681 -6.335) 6.913 11.733 ( 0.690 -3.125 8.109) 8.718 11.831 ( 2.233 2.079 5.025) 5.878 11.946 ( -1.840 1.018 3.675) 4.235 12.041 ( -2.286 1.935 5.877) 6.597 12.148 ( -0.912 -0.852 0.875) 1.524 12.226 ( 0.732 -2.926 8.820) 9.322 12.378 ( 2.306 -6.081 2.490) 6.964 12.538 ( -0.529 2.983 -2.411) 3.872 13.217 ( 4.381 9.565 7.125) 12.706 13.441 ( 1.048 1.014 11.532) 11.624 13.572 ( -2.457 -0.990 9.614) 9.972 13.947 ( 5.581 9.497 4.644) 11.954 14.271 ( 6.253 11.683 -3.121) 13.613 14.356 ( 1.152 -3.049 -5.498) 6.392 14.602 ( -11.112 -4.634 -3.831) 12.634 14.862 ( -0.084 -8.402 -12.108) 14.738 15.388 ( -0.443 4.699 15.116) 15.836 15.707 ( 5.522 -5.919 12.260) 14.691 15.851 ( -6.545 -8.523 4.829) 11.781 15.984 ( -1.788 10.995 10.119) 15.050 16.775 ( -0.263 -21.874 -5.435) 22.541 16.992 ( 4.731 5.001 -12.162) 13.975 17.127 ( -3.546 -4.841 -12.591) 13.948 17.249 ( -5.076 -3.782 -17.240) 18.365 17.783 ( -11.196 9.152 7.531) 16.305 17.952 ( 5.626 -1.172 2.969) 6.468 18.147 ( 3.864 1.003 7.989) 8.931 18.215 ( 0.700 -10.446 -3.802) 11.139 18.459 ( -0.997 -11.280 5.300) 12.503 18.724 ( -5.438 6.391 -5.165) 9.854 18.850 ( 3.686 3.210 -4.508) 6.649 19.060 ( 2.973 -1.029 -3.710) 4.864 19.272 ( 2.739 9.572 3.174) 10.450 19.435 ( -7.675 5.527 2.892) 9.890 19.771 ( 7.084 -6.348 6.049) 11.273 20.131 ( 6.444 11.022 -7.108) 14.613 20.240 ( -0.046 4.574 4.615) 6.498 20.347 ( -11.996 3.509 -5.690) 13.733 20.639 ( 11.421 -11.086 -6.856) 17.330 21.122 ( 1.202 10.437 -7.382) 12.840 23.746 ( 3.531 4.138 2.894) 6.162 23.841 ( -3.383 -0.412 1.251) 3.630 23.893 ( 0.854 -1.745 0.288) 1.964 23.967 ( 0.363 0.650 0.099) 0.750 23.999 ( -1.215 -0.856 0.323) 1.520 24.053 ( 0.025 -1.977 0.519) 2.044 24.200 ( 0.732 1.001 -4.175) 4.355 24.235 ( -0.695 -0.450 -3.489) 3.586 24.327 ( -0.225 -0.339 0.209) 0.458 24.400 ( -0.240 0.394 1.375) 1.450 24.427 ( -0.397 -0.205 2.222) 2.267 24.524 ( 0.407 -0.645 6.002) 6.050 24.782 ( 0.284 0.631 3.773) 3.836 25.100 ( 0.321 -0.135 -4.765) 4.778 25.137 ( -0.637 -0.333 -4.288) 4.348 25.197 ( -0.183 -0.102 -4.202) 4.207 25.482 ( 2.536 2.348 -0.632) 3.514 25.570 ( -1.924 -0.420 -3.069) 3.647 25.679 ( 0.406 -1.103 2.652) 2.901 25.807 ( -3.504 -0.788 0.414) 3.616 25.921 ( 2.644 -5.315 -0.648) 5.972 26.114 ( -0.263 4.894 -8.333) 9.668 26.209 ( 1.897 1.064 -9.330) 9.581 26.252 ( -3.433 -1.830 -10.248) 10.962 26.632 ( 0.988 -1.768 6.412) 6.725 26.748 ( 0.981 1.996 11.124) 11.344 26.871 ( -0.138 0.784 1.941) 2.098 27.009 ( 2.232 1.097 5.772) 6.285 27.115 ( -4.061 -3.605 7.442) 9.212 27.202 ( -0.126 0.200 0.364) 0.434 27.253 ( -0.534 -1.562 1.448) 2.196 27.396 ( 0.217 -0.330 0.256) 0.471 ======================= Grid point 53 (15/32) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( -3.548 0.096 10.514) 11.097 1.331 ( -7.393 0.736 -9.921) 12.394 1.442 ( -4.395 -3.006 8.231) 9.803 1.491 ( -10.886 -0.486 7.912) 13.466 1.670 ( 4.385 6.115 -2.188) 7.837 1.785 ( 0.291 1.752 2.503) 3.069 1.901 ( 4.645 -2.175 -3.927) 6.460 1.952 ( 2.180 -3.926 0.475) 4.516 2.062 ( -2.286 3.057 4.907) 6.217 2.099 ( -0.222 0.353 6.214) 6.228 2.148 ( -1.478 -0.598 -1.123) 1.950 2.232 ( -3.292 0.405 -0.400) 3.341 2.263 ( -1.387 0.745 -4.077) 4.370 2.334 ( -0.968 -0.351 0.717) 1.254 2.364 ( -3.663 -2.813 4.539) 6.476 2.430 ( 1.254 1.496 1.654) 2.559 2.474 ( 0.260 -1.477 -1.754) 2.308 2.515 ( -0.095 -2.675 2.296) 3.526 2.572 ( -2.030 -0.468 3.134) 3.764 2.626 ( 0.242 1.180 6.093) 6.211 2.715 ( 1.031 0.759 3.966) 4.168 2.797 ( -1.409 4.372 2.258) 5.119 2.847 ( -2.175 -3.035 -1.880) 4.180 2.905 ( -1.514 -0.432 -2.943) 3.338 3.030 ( 2.269 -1.751 2.048) 3.522 3.050 ( -7.569 -1.366 -0.753) 7.728 3.076 ( 0.862 0.415 -2.999) 3.148 3.171 ( -2.892 0.898 -2.263) 3.780 3.263 ( 1.961 -0.062 -3.198) 3.752 3.330 ( -4.855 -0.332 -3.229) 5.840 3.375 ( -0.125 3.090 -9.074) 9.586 3.471 ( -7.147 2.818 -6.802) 10.261 3.721 ( -3.493 3.440 -1.667) 5.178 3.797 ( -1.896 0.788 4.741) 5.167 3.843 ( -9.605 -3.055 6.476) 11.981 4.002 ( 1.400 -6.848 -7.414) 10.190 4.182 ( 2.417 -3.387 -7.519) 8.594 4.349 ( -0.632 -5.056 14.441) 15.314 4.443 ( 4.361 3.697 -1.086) 5.819 4.556 ( 0.748 -2.319 -0.127) 2.440 4.658 ( 3.299 5.429 1.959) 6.648 4.826 ( 4.719 -2.683 -2.485) 5.970 4.981 ( -11.383 3.318 0.939) 11.894 5.099 ( -1.715 -0.734 3.939) 4.359 5.275 ( 10.513 1.842 9.576) 14.339 5.366 ( 4.394 3.461 5.597) 7.913 5.463 ( 3.438 8.839 15.150) 17.874 5.611 ( -9.637 3.693 -2.095) 10.531 5.726 ( 12.246 -0.600 1.952) 12.415 5.854 ( 6.482 -5.112 -6.620) 10.582 5.968 ( 11.088 -7.927 -5.283) 14.618 6.057 ( 3.282 2.407 -13.076) 13.695 6.194 ( 5.887 -0.270 -13.353) 14.596 6.307 ( 4.419 -10.472 -10.932) 15.770 6.445 ( 11.649 -1.196 -7.613) 13.967 6.686 ( -0.791 4.270 -23.336) 23.737 6.712 ( -5.632 4.101 -20.810) 21.945 6.810 ( 1.999 0.306 -25.749) 25.828 6.985 ( -2.664 4.238 -22.291) 22.846 7.164 ( -0.288 2.082 3.683) 4.240 7.287 ( 3.242 -1.503 1.112) 3.743 7.512 ( -1.860 1.251 10.858) 11.086 7.583 ( 0.826 3.835 13.529) 14.086 7.676 ( 5.210 -0.791 11.678) 12.812 7.787 ( 3.532 -12.047 19.445) 23.146 7.918 ( 3.851 -4.108 22.735) 23.422 8.032 ( 2.959 -4.616 4.528) 7.111 8.249 ( -1.922 2.399 17.379) 17.648 8.345 ( -0.628 0.701 14.159) 14.190 8.552 ( -12.516 8.672 -0.463) 15.234 8.623 ( -5.417 5.520 11.140) 13.561 8.909 ( -3.345 -0.673 -4.414) 5.579 9.064 ( -10.209 6.229 11.657) 16.701 9.287 ( -8.140 -5.375 2.170) 9.993 9.362 ( -10.504 -6.758 4.817) 13.387 9.582 ( 4.763 -2.993 7.716) 9.549 9.657 ( -2.245 1.783 -3.160) 4.267 9.776 ( 2.107 1.140 -1.929) 3.076 9.886 ( 6.564 -0.046 -7.356) 9.859 10.040 ( 2.416 3.774 -0.791) 4.551 10.118 ( -1.654 -2.463 -8.637) 9.133 10.181 ( 1.253 -1.830 -1.583) 2.725 10.278 ( 1.542 1.612 -7.569) 7.890 10.341 ( 1.873 6.634 -4.815) 8.409 10.510 ( -0.397 -10.143 -9.602) 13.972 10.711 ( -1.413 -0.952 -3.863) 4.222 10.764 ( 0.381 2.352 -3.112) 3.920 10.833 ( -2.995 1.805 -6.892) 7.728 10.914 ( 0.474 -3.249 -3.863) 5.070 10.935 ( -1.551 1.263 -8.830) 9.054 11.150 ( 2.500 -0.542 -5.021) 5.635 11.262 ( -0.013 3.937 2.211) 4.516 11.321 ( 2.558 -0.556 6.538) 7.043 11.385 ( 6.750 0.940 3.357) 7.597 11.468 ( -2.632 1.046 -12.027) 12.356 11.572 ( 2.605 -0.680 -7.220) 7.706 11.736 ( 2.358 -2.222 6.528) 7.288 11.836 ( -2.436 -1.922 5.581) 6.386 11.939 ( -0.348 4.074 5.308) 6.700 12.065 ( 1.074 1.248 4.379) 4.678 12.123 ( 0.299 0.722 1.300) 1.517 12.234 ( 1.967 -1.763 7.356) 7.815 12.363 ( 2.644 -4.383 4.362) 6.725 12.547 ( -1.197 1.301 -2.966) 3.452 13.220 ( -10.423 0.925 6.745) 12.450 13.432 ( -1.674 -0.116 12.402) 12.515 13.581 ( 2.462 1.390 9.060) 9.491 13.946 ( -10.910 -0.185 4.466) 11.790 14.269 ( -14.425 0.904 -1.349) 14.517 14.350 ( 3.403 -2.462 -7.772) 8.835 14.625 ( 10.298 7.136 -2.258) 12.731 14.840 ( 5.655 -4.149 -12.548) 14.375 15.403 ( -2.813 2.383 14.873) 15.323 15.690 ( 1.564 -6.480 11.381) 13.189 15.862 ( 12.099 -0.375 5.202) 13.175 15.980 ( -9.799 7.693 10.437) 16.252 16.777 ( 19.232 -10.775 -5.419) 22.701 16.997 ( -6.614 -2.322 -12.342) 14.194 17.114 ( 5.118 2.251 -12.698) 13.874 17.263 ( 7.084 1.382 -17.086) 18.548 17.758 ( -4.103 12.447 6.418) 14.592 17.992 ( 0.570 -2.375 5.382) 5.910 18.119 ( -3.209 -4.545 5.243) 7.645 18.222 ( 8.138 -5.174 -2.316) 9.917 18.460 ( 10.035 -4.692 5.234) 12.252 18.705 ( -4.449 7.297 -4.770) 9.787 18.868 ( -3.210 -0.877 -4.755) 5.804 19.075 ( 1.577 -4.134 -4.115) 6.042 19.276 ( -10.659 1.995 3.186) 11.302 19.403 ( -2.894 10.408 3.306) 11.297 19.787 ( 3.382 -9.137 6.256) 11.578 20.128 ( -12.796 0.110 -7.185) 14.676 20.249 ( -4.854 1.278 5.518) 7.460 20.334 ( 3.326 12.913 -6.804) 14.970 20.642 ( 4.076 -15.162 -6.805) 17.112 21.122 ( -9.663 4.191 -7.384) 12.864 23.745 ( -5.323 -0.956 2.855) 6.116 23.843 ( 2.150 2.867 1.390) 3.843 23.889 ( 0.707 -1.684 0.228) 1.841 23.976 ( 0.373 -0.521 -0.099) 0.649 23.998 ( 0.440 1.082 0.238) 1.192 24.046 ( 1.460 -0.927 0.827) 1.917 24.207 ( -1.019 -0.584 -4.641) 4.787 24.229 ( 0.665 0.759 -2.995) 3.160 24.334 ( 1.074 -0.223 -0.254) 1.126 24.404 ( -0.184 0.529 -0.992) 1.139 24.416 ( -0.378 0.352 5.344) 5.368 24.526 ( 0.513 -0.695 5.628) 5.694 24.782 ( -0.704 0.076 3.758) 3.825 25.101 ( 0.063 -0.421 -4.750) 4.769 25.136 ( 0.535 0.447 -4.295) 4.351 25.198 ( 0.227 0.092 -4.207) 4.214 25.486 ( -3.336 -1.327 -0.891) 3.699 25.561 ( 1.120 1.828 -2.297) 3.142 25.684 ( 0.920 -0.996 1.877) 2.315 25.811 ( 3.010 2.865 1.005) 4.275 25.911 ( 2.049 -4.767 -1.217) 5.329 26.141 ( -2.239 2.537 -8.259) 8.925 26.175 ( -2.495 -0.449 -8.737) 9.098 26.266 ( 2.830 1.147 -10.859) 11.280 26.627 ( 0.550 -1.536 6.968) 7.157 26.754 ( -1.621 -0.136 11.116) 11.234 26.868 ( -0.861 0.616 1.417) 1.769 27.013 ( -2.030 -1.563 5.783) 6.325 27.108 ( 4.675 1.924 7.400) 8.962 27.214 ( 1.055 0.109 0.509) 1.176 27.244 ( 0.846 -0.223 1.489) 1.726 27.398 ( 0.288 -0.382 0.260) 0.545 ======================= Grid point 58 (16/32) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( -0.000 -0.000 15.683) 15.683 1.413 ( -0.000 -0.000 4.277) 4.277 1.443 ( 0.000 -0.000 -10.281) 10.281 1.648 ( -0.000 -0.000 3.732) 3.732 1.689 ( -0.000 -0.000 -2.281) 2.281 1.740 ( 0.000 0.000 -3.782) 3.782 1.873 ( -0.000 0.000 6.214) 6.214 1.893 ( -0.000 -0.000 -6.371) 6.371 2.079 ( -0.000 -0.000 4.113) 4.113 2.092 ( -0.000 -0.000 6.282) 6.282 2.152 ( -0.000 -0.000 -2.337) 2.337 2.266 ( -0.000 -0.000 -4.863) 4.863 2.302 ( -0.000 -0.000 9.788) 9.788 2.334 ( -0.000 -0.000 -6.307) 6.307 2.374 ( -0.000 -0.000 0.698) 0.698 2.429 ( 0.000 -0.000 5.657) 5.657 2.464 ( -0.000 -0.000 0.391) 0.391 2.487 ( -0.000 -0.000 -0.081) 0.081 2.607 ( -0.000 -0.000 6.132) 6.132 2.656 ( -0.000 -0.000 4.984) 4.984 2.664 ( 0.000 0.000 3.074) 3.074 2.828 ( -0.000 -0.000 3.802) 3.802 2.845 ( -0.000 -0.000 -2.788) 2.788 2.943 ( -0.000 -0.000 2.643) 2.643 3.010 ( -0.000 -0.000 0.661) 0.661 3.019 ( 0.000 -0.000 -2.968) 2.968 3.128 ( -0.000 -0.000 2.611) 2.611 3.212 ( -0.000 -0.000 -4.253) 4.253 3.280 ( 0.000 -0.000 -5.447) 5.447 3.290 ( -0.000 0.000 -1.615) 1.615 3.432 ( -0.000 -0.000 -14.312) 14.312 3.651 ( -0.000 -0.000 -11.273) 11.273 3.759 ( -0.000 -0.000 -3.584) 3.584 3.807 ( -0.000 0.000 -1.199) 1.199 3.880 ( -0.000 -0.000 5.343) 5.343 3.926 ( 0.000 -0.000 8.886) 8.886 4.126 ( -0.000 -0.000 -6.787) 6.787 4.339 ( -0.000 -0.000 17.002) 17.002 4.385 ( -0.000 -0.000 -0.112) 0.112 4.575 ( -0.000 -0.000 -11.852) 11.852 4.690 ( -0.000 -0.000 10.621) 10.621 4.721 ( -0.000 -0.000 -1.859) 1.859 5.133 ( 0.000 -0.000 7.201) 7.201 5.141 ( -0.000 0.000 -0.552) 0.552 5.202 ( -0.000 -0.000 4.653) 4.653 5.375 ( 0.000 -0.000 -2.001) 2.001 5.519 ( -0.000 -0.000 2.219) 2.219 5.574 ( -0.000 0.000 16.153) 16.153 5.621 ( 0.000 -0.000 11.069) 11.069 5.778 ( -0.000 -0.000 4.996) 4.996 5.825 ( 0.000 -0.000 -9.850) 9.850 6.045 ( -0.000 -0.000 -10.261) 10.261 6.202 ( -0.000 0.000 -16.047) 16.047 6.217 ( 0.000 -0.000 -21.907) 21.907 6.281 ( -0.000 -0.000 -4.636) 4.636 6.750 ( 0.000 -0.000 -25.296) 25.296 6.762 ( -0.000 -0.000 -23.400) 23.400 6.776 ( 0.000 0.000 -31.714) 31.714 7.052 ( -0.000 -0.000 -25.065) 25.065 7.168 ( -0.000 -0.000 8.344) 8.344 7.258 ( -0.000 -0.000 -3.292) 3.292 7.500 ( -0.000 -0.000 7.135) 7.135 7.588 ( -0.000 -0.000 5.343) 5.343 7.635 ( -0.000 -0.000 26.179) 26.179 7.735 ( -0.000 -0.000 34.648) 34.648 7.848 ( -0.000 -0.000 9.096) 9.096 7.975 ( -0.000 -0.000 4.922) 4.922 8.300 ( -0.000 0.000 23.914) 23.914 8.329 ( 0.000 -0.000 16.627) 16.627 8.705 ( -0.000 -0.000 12.258) 12.258 8.722 ( -0.000 -0.000 -6.850) 6.850 8.908 ( -0.000 -0.000 -8.767) 8.767 9.247 ( -0.000 -0.000 10.508) 10.508 9.337 ( -0.000 -0.000 -0.613) 0.613 9.410 ( -0.000 -0.000 11.129) 11.129 9.466 ( 0.000 0.000 8.232) 8.232 9.736 ( -0.000 -0.000 -4.861) 4.861 9.752 ( 0.000 -0.000 0.687) 0.687 9.782 ( 0.000 -0.000 -2.042) 2.042 10.046 ( -0.000 -0.000 -1.066) 1.066 10.111 ( -0.000 -0.000 -8.038) 8.038 10.161 ( -0.000 -0.000 -5.239) 5.239 10.315 ( 0.000 -0.000 4.005) 4.005 10.371 ( -0.000 -0.000 -12.884) 12.884 10.409 ( 0.000 -0.000 -16.132) 16.132 10.736 ( -0.000 -0.000 -8.667) 8.667 10.741 ( 0.000 -0.000 7.770) 7.770 10.863 ( -0.000 -0.000 -5.312) 5.312 10.905 ( -0.000 -0.000 -5.784) 5.784 10.981 ( -0.000 -0.000 -10.946) 10.946 11.097 ( 0.000 -0.000 -4.394) 4.394 11.300 ( -0.000 -0.000 10.632) 10.632 11.312 ( 0.000 0.000 3.211) 3.211 11.326 ( -0.000 -0.000 -7.720) 7.720 11.496 ( -0.000 -0.000 -10.426) 10.426 11.533 ( -0.000 -0.000 -8.835) 8.835 11.703 ( -0.000 -0.000 7.743) 7.743 11.869 ( -0.000 -0.000 1.021) 1.021 11.928 ( 0.000 -0.000 3.454) 3.454 12.096 ( -0.000 -0.000 9.641) 9.641 12.125 ( -0.000 -0.000 -0.737) 0.737 12.202 ( 0.000 -0.000 12.395) 12.395 12.301 ( -0.000 -0.000 4.622) 4.622 12.564 ( -0.000 -0.000 -3.772) 3.772 13.366 ( -0.000 -0.000 5.828) 5.828 13.409 ( 0.000 0.000 8.048) 8.048 13.560 ( -0.000 -0.000 13.103) 13.103 14.136 ( -0.000 -0.000 0.099) 0.099 14.183 ( 0.000 -0.000 2.261) 2.261 14.444 ( -0.000 -0.000 -7.027) 7.027 14.624 ( -0.000 0.000 -0.896) 0.896 14.705 ( -0.000 -0.000 -7.796) 7.796 15.519 ( -0.000 0.000 9.798) 9.798 15.574 ( -0.000 -0.000 10.687) 10.687 15.711 ( -0.000 -0.000 11.387) 11.387 16.293 ( -0.000 -0.000 -0.424) 0.424 16.391 ( 0.000 0.000 3.291) 3.291 17.067 ( -0.000 -0.000 -13.783) 13.783 17.088 ( -0.000 -0.000 -12.781) 12.781 17.171 ( -0.000 -0.000 -17.129) 17.129 17.923 ( -0.000 -0.000 11.088) 11.088 17.979 ( -0.000 -0.000 -3.458) 3.458 18.037 ( -0.000 0.000 -3.793) 3.793 18.205 ( -0.000 -0.000 6.961) 6.961 18.289 ( -0.000 0.000 7.890) 7.890 18.782 ( -0.000 -0.000 -6.014) 6.014 18.916 ( -0.000 -0.000 -5.920) 5.920 19.018 ( -0.000 0.000 -2.902) 2.902 19.416 ( -0.000 -0.000 3.000) 3.000 19.485 ( 0.000 -0.000 4.557) 4.557 19.670 ( -0.000 -0.000 6.324) 6.324 20.287 ( 0.000 -0.000 4.954) 4.954 20.345 ( 0.000 0.000 -7.091) 7.091 20.355 ( 0.000 -0.000 -6.569) 6.569 20.460 ( -0.000 -0.000 -5.718) 5.718 21.224 ( -0.000 -0.000 -7.745) 7.745 23.800 ( -0.000 -0.000 0.245) 0.245 23.847 ( 0.000 -0.000 1.529) 1.529 23.858 ( -0.000 -0.000 2.300) 2.300 23.961 ( -0.000 -0.000 -0.119) 0.119 24.000 ( -0.000 -0.000 1.826) 1.826 24.031 ( -0.000 -0.000 -0.620) 0.620 24.212 ( -0.000 -0.000 -5.033) 5.033 24.229 ( -0.000 0.000 -2.940) 2.940 24.323 ( -0.000 -0.000 0.150) 0.150 24.411 ( -0.000 -0.000 -2.150) 2.150 24.421 ( 0.000 -0.000 4.514) 4.514 24.515 ( -0.000 -0.000 7.225) 7.225 24.789 ( -0.000 -0.000 3.858) 3.858 25.097 ( -0.000 -0.000 -5.899) 5.899 25.135 ( -0.000 -0.000 -3.901) 3.901 25.196 ( -0.000 -0.000 -3.734) 3.734 25.506 ( -0.000 -0.000 -1.751) 1.751 25.566 ( -0.000 -0.000 -0.883) 0.883 25.670 ( -0.000 0.000 2.935) 2.935 25.796 ( -0.000 -0.000 -0.700) 0.700 25.868 ( -0.000 -0.000 1.010) 1.010 26.194 ( -0.000 0.000 -9.520) 9.520 26.204 ( -0.000 -0.000 -10.188) 10.188 26.218 ( 0.000 -0.000 -10.958) 10.958 26.616 ( -0.000 -0.000 7.583) 7.583 26.767 ( 0.000 -0.000 12.875) 12.875 26.880 ( -0.000 -0.000 -0.887) 0.887 27.032 ( 0.000 -0.000 6.492) 6.492 27.062 ( 0.000 -0.000 10.213) 10.213 27.206 ( -0.000 -0.000 -0.899) 0.899 27.240 ( -0.000 -0.000 0.826) 0.826 27.392 ( -0.000 -0.000 -0.086) 0.086 ======================= Grid point 86 (17/32) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -0.000 0.000 20.785) 20.785 1.121 ( 0.000 0.000 14.795) 14.795 1.335 ( 0.000 0.000 24.570) 24.570 1.552 ( 0.000 -0.000 -8.780) 8.780 1.571 ( 0.000 0.000 -16.980) 16.980 1.649 ( 0.000 0.000 0.305) 0.305 1.710 ( 0.000 -0.000 -10.308) 10.308 1.827 ( -0.000 0.000 -16.514) 16.514 1.859 ( 0.000 0.000 -0.620) 0.620 1.974 ( -0.000 -0.000 6.396) 6.396 2.098 ( 0.000 0.000 -4.229) 4.229 2.211 ( 0.000 0.000 4.122) 4.122 2.238 ( 0.000 0.000 24.138) 24.138 2.335 ( 0.000 0.000 3.403) 3.403 2.379 ( 0.000 0.000 -1.562) 1.562 2.446 ( 0.000 0.000 1.826) 1.826 2.472 ( -0.000 -0.000 -2.298) 2.298 2.497 ( -0.000 0.000 11.338) 11.338 2.555 ( -0.000 0.000 -4.665) 4.665 2.565 ( -0.000 0.000 3.284) 3.284 2.667 ( 0.000 0.000 -8.354) 8.354 2.699 ( -0.000 -0.000 15.502) 15.502 2.769 ( 0.000 -0.000 4.396) 4.396 2.815 ( 0.000 -0.000 -5.485) 5.485 2.861 ( 0.000 0.000 -3.822) 3.822 2.965 ( 0.000 0.000 6.384) 6.384 3.113 ( -0.000 0.000 -9.452) 9.452 3.120 ( -0.000 -0.000 -0.420) 0.420 3.121 ( 0.000 -0.000 -12.148) 12.148 3.163 ( -0.000 0.000 -10.590) 10.590 3.325 ( -0.000 -0.000 8.002) 8.002 3.375 ( 0.000 0.000 -10.987) 10.987 3.494 ( 0.000 0.000 1.368) 1.368 3.592 ( -0.000 0.000 -7.615) 7.615 3.920 ( -0.000 0.000 18.326) 18.326 4.003 ( -0.000 0.000 14.666) 14.666 4.083 ( -0.000 -0.000 2.229) 2.229 4.265 ( 0.000 -0.000 -1.108) 1.108 4.331 ( -0.000 0.000 -2.017) 2.017 4.460 ( -0.000 0.000 6.321) 6.321 4.806 ( 0.000 0.000 0.432) 0.432 4.951 ( -0.000 0.000 -8.312) 8.312 4.964 ( -0.000 0.000 -15.169) 15.169 4.983 ( 0.000 -0.000 -2.775) 2.775 5.245 ( 0.000 0.000 0.924) 0.924 5.570 ( 0.000 -0.000 -23.207) 23.207 5.632 ( 0.000 0.000 -23.222) 23.222 5.715 ( 0.000 0.000 30.240) 30.240 5.877 ( 0.000 0.000 -27.795) 27.795 5.999 ( 0.000 0.000 -11.802) 11.802 6.050 ( -0.000 0.000 11.317) 11.317 6.482 ( 0.000 0.000 -2.782) 2.782 6.508 ( 0.000 0.000 -11.148) 11.148 6.521 ( -0.000 -0.000 9.202) 9.202 6.808 ( 0.000 0.000 12.662) 12.662 6.809 ( -0.000 0.000 -10.888) 10.888 6.862 ( -0.000 0.000 11.198) 11.198 6.941 ( 0.000 0.000 -17.870) 17.870 7.125 ( 0.000 0.000 -3.942) 3.942 7.238 ( 0.000 0.000 -7.127) 7.127 7.352 ( 0.000 0.000 -9.521) 9.521 7.393 ( 0.000 -0.000 -0.911) 0.911 7.459 ( 0.000 0.000 0.797) 0.797 7.551 ( 0.000 0.000 -5.496) 5.496 8.140 ( -0.000 0.000 11.271) 11.271 8.206 ( -0.000 0.000 11.316) 11.316 8.386 ( -0.000 0.000 16.798) 16.798 8.392 ( 0.000 0.000 6.272) 6.272 8.532 ( 0.000 -0.000 5.950) 5.950 8.537 ( -0.000 0.000 26.633) 26.633 8.762 ( 0.000 0.000 15.386) 15.386 8.800 ( 0.000 -0.000 34.586) 34.586 8.905 ( -0.000 0.000 13.223) 13.223 9.026 ( 0.000 -0.000 17.943) 17.943 9.048 ( 0.000 0.000 13.340) 13.340 9.064 ( 0.000 0.000 -19.555) 19.555 9.467 ( 0.000 0.000 0.301) 0.301 9.739 ( -0.000 -0.000 -18.516) 18.516 9.911 ( -0.000 -0.000 -17.281) 17.281 9.934 ( -0.000 -0.000 -17.122) 17.122 9.988 ( -0.000 -0.000 -14.479) 14.479 10.007 ( 0.000 -0.000 -19.011) 19.011 10.023 ( -0.000 0.000 3.040) 3.040 10.105 ( -0.000 0.000 -18.706) 18.706 10.359 ( 0.000 0.000 -16.261) 16.261 10.554 ( 0.000 0.000 -8.527) 8.527 10.590 ( 0.000 -0.000 23.627) 23.627 10.798 ( 0.000 -0.000 3.113) 3.113 10.925 ( 0.000 -0.000 -13.578) 13.578 11.002 ( 0.000 0.000 3.912) 3.912 11.048 ( 0.000 0.000 -0.487) 0.487 11.194 ( 0.000 0.000 -7.635) 7.635 11.471 ( 0.000 0.000 7.400) 7.400 11.806 ( 0.000 -0.000 -0.084) 0.084 11.851 ( 0.000 -0.000 16.049) 16.049 11.857 ( 0.000 0.000 15.775) 15.775 11.926 ( 0.000 0.000 -3.995) 3.995 12.094 ( 0.000 0.000 -4.027) 4.027 12.113 ( -0.000 0.000 4.334) 4.334 12.120 ( 0.000 -0.000 -6.221) 6.221 12.143 ( 0.000 -0.000 3.313) 3.313 12.336 ( 0.000 0.000 -0.616) 0.616 12.436 ( 0.000 -0.000 0.258) 0.258 12.469 ( 0.000 0.000 -1.893) 1.893 13.000 ( 0.000 0.000 13.214) 13.214 13.504 ( -0.000 0.000 -0.135) 0.135 13.682 ( 0.000 0.000 1.232) 1.232 13.709 ( 0.000 -0.000 14.653) 14.653 13.842 ( -0.000 0.000 16.049) 16.049 13.896 ( -0.000 -0.000 -18.889) 18.889 14.474 ( -0.000 0.000 -22.731) 22.731 14.612 ( -0.000 0.000 -22.641) 22.641 15.732 ( -0.000 0.000 24.504) 24.504 16.314 ( -0.000 -0.000 24.268) 24.268 16.370 ( 0.000 0.000 -6.312) 6.312 16.441 ( 0.000 0.000 23.573) 23.573 16.793 ( 0.000 0.000 -2.821) 2.821 16.968 ( -0.000 0.000 -13.235) 13.235 17.164 ( -0.000 0.000 -19.072) 19.072 17.265 ( 0.000 0.000 -18.526) 18.526 18.169 ( -0.000 -0.000 9.517) 9.517 18.243 ( 0.000 -0.000 11.274) 11.274 18.263 ( 0.000 -0.000 9.806) 9.806 18.508 ( -0.000 0.000 -6.902) 6.902 18.551 ( -0.000 0.000 -4.888) 4.888 18.567 ( 0.000 0.000 -5.061) 5.061 18.699 ( -0.000 0.000 3.445) 3.445 18.766 ( 0.000 0.000 4.240) 4.240 18.910 ( 0.000 0.000 -6.022) 6.022 18.960 ( 0.000 0.000 -4.775) 4.775 19.751 ( 0.000 -0.000 9.149) 9.149 19.769 ( 0.000 0.000 9.390) 9.390 20.160 ( 0.000 0.000 6.981) 6.981 20.192 ( -0.000 -0.000 -12.062) 12.062 20.204 ( 0.000 0.000 -11.637) 11.637 20.498 ( -0.000 -0.000 -9.197) 9.197 23.889 ( 0.000 -0.000 0.091) 0.091 23.899 ( 0.000 0.000 -0.292) 0.292 23.910 ( 0.000 0.000 0.255) 0.255 23.913 ( 0.000 -0.000 0.082) 0.082 24.002 ( 0.000 0.000 1.453) 1.453 24.056 ( -0.000 0.000 -1.437) 1.437 24.220 ( -0.000 0.000 0.624) 0.624 24.303 ( 0.000 0.000 -3.189) 3.189 24.305 ( 0.000 -0.000 1.301) 1.301 24.315 ( 0.000 -0.000 0.812) 0.812 24.585 ( 0.000 0.000 8.205) 8.205 24.613 ( 0.000 -0.000 4.587) 4.587 24.918 ( 0.000 0.000 4.153) 4.153 24.934 ( -0.000 -0.000 -3.854) 3.854 25.074 ( -0.000 0.000 -7.721) 7.721 25.137 ( 0.000 -0.000 -6.401) 6.401 25.259 ( -0.000 0.000 2.427) 2.427 25.308 ( -0.000 -0.000 -0.187) 0.187 25.832 ( -0.000 0.000 3.618) 3.618 25.934 ( -0.000 -0.000 -3.075) 3.075 25.938 ( 0.000 0.000 -3.306) 3.306 26.023 ( 0.000 0.000 -6.008) 6.008 26.137 ( -0.000 0.000 -0.685) 0.685 26.145 ( -0.000 0.000 -1.344) 1.344 26.742 ( 0.000 0.000 5.454) 5.454 26.891 ( -0.000 0.000 7.694) 7.694 26.901 ( 0.000 -0.000 -2.093) 2.093 27.008 ( 0.000 0.000 7.523) 7.523 27.124 ( -0.000 -0.000 -3.854) 3.854 27.204 ( -0.000 -0.000 -2.337) 2.337 27.465 ( -0.000 -0.000 4.568) 4.568 27.640 ( 0.000 0.000 -3.842) 3.842 ======================= Grid point 87 (18/32) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 3.713 1.961 12.356) 13.050 1.195 ( 9.869 5.759 16.764) 20.287 1.357 ( 2.888 2.054 18.927) 19.256 1.515 ( -1.969 -1.502 -12.204) 12.453 1.636 ( 4.389 2.479 -9.428) 10.691 1.686 ( 2.184 1.025 -3.544) 4.288 1.825 ( 6.618 4.775 -4.641) 9.388 1.900 ( 3.314 1.878 -5.997) 7.104 1.941 ( 5.042 2.217 -1.046) 5.606 1.964 ( 5.376 3.113 -2.467) 6.684 2.108 ( 1.102 0.671 -1.636) 2.084 2.218 ( 1.831 2.092 3.860) 4.757 2.300 ( 0.399 -1.968 8.424) 8.660 2.320 ( -0.815 0.208 4.880) 4.952 2.360 ( 2.345 1.937 7.348) 7.953 2.450 ( 0.067 0.045 0.961) 0.965 2.463 ( 0.195 -0.598 4.002) 4.051 2.512 ( 1.224 2.284 5.352) 5.947 2.536 ( 1.610 0.163 -0.095) 1.621 2.644 ( 0.018 -0.119 -3.169) 3.172 2.692 ( 3.787 2.353 -0.060) 4.459 2.739 ( 2.920 1.571 10.780) 11.279 2.784 ( 2.161 1.335 -3.175) 4.066 2.829 ( 1.690 0.863 -2.495) 3.134 2.908 ( 4.773 2.452 1.064) 5.471 2.949 ( -1.355 -0.341 2.252) 2.650 3.016 ( -2.706 -1.708 -1.625) 3.589 3.092 ( -1.630 -1.200 -7.524) 7.791 3.158 ( 0.990 0.973 -9.037) 9.143 3.244 ( 6.233 3.358 -6.195) 9.408 3.392 ( 5.625 3.574 4.399) 7.986 3.436 ( 3.267 1.640 -2.928) 4.684 3.548 ( -2.822 -1.402 -5.060) 5.961 3.593 ( 7.877 4.459 1.869) 9.242 3.889 ( -2.950 -1.644 10.804) 11.320 3.949 ( -3.994 -2.427 14.759) 15.481 4.125 ( 3.364 1.859 0.688) 3.905 4.231 ( -2.581 -1.426 0.134) 2.952 4.349 ( 1.707 0.867 -2.522) 3.166 4.497 ( 3.011 1.543 7.165) 7.923 4.788 ( -2.172 -0.665 -1.836) 2.921 4.915 ( -4.452 -1.683 -6.502) 8.058 5.017 ( 7.147 -2.125 -2.949) 8.018 5.038 ( 4.409 7.514 -9.689) 13.030 5.182 ( -4.534 -2.407 3.395) 6.154 5.530 ( -2.754 -1.623 -20.545) 20.792 5.631 ( -3.945 -1.280 1.799) 4.521 5.655 ( 0.262 -0.988 -17.867) 17.896 5.858 ( -4.644 -2.934 -20.235) 20.968 5.980 ( -5.974 -2.623 1.904) 6.797 6.057 ( 3.730 1.769 4.747) 6.291 6.241 ( -15.762 -9.765 -5.587) 19.366 6.321 ( -14.231 -7.263 -8.366) 18.035 6.510 ( -5.600 -4.897 6.887) 10.138 6.611 ( -13.949 -7.005 -4.199) 16.165 6.671 ( -8.529 -4.727 3.818) 10.472 6.801 ( -6.663 -4.260 7.896) 11.175 6.906 ( -10.323 -7.958 0.699) 13.053 7.019 ( -10.810 0.924 -5.089) 11.984 7.164 ( -3.768 -7.499 -0.286) 8.397 7.302 ( 3.128 -1.325 -11.850) 12.328 7.421 ( 0.979 6.418 -7.436) 9.871 7.577 ( 10.878 2.681 -8.726) 14.201 7.629 ( 2.770 2.723 -6.366) 7.457 8.106 ( -8.376 -1.392 12.320) 14.963 8.174 ( -3.611 -4.517 8.152) 9.994 8.299 ( 9.522 2.634 13.247) 16.525 8.486 ( -3.361 0.175 21.654) 21.914 8.558 ( 3.034 3.462 13.388) 14.158 8.678 ( 2.070 2.920 16.774) 17.151 8.765 ( 6.424 -1.322 20.242) 21.278 8.857 ( 10.362 6.927 17.225) 21.262 8.964 ( 3.983 1.798 8.961) 9.970 9.105 ( 4.740 5.739 13.891) 15.759 9.140 ( 10.515 4.766 12.113) 16.733 9.270 ( 13.920 7.542 -5.603) 16.794 9.484 ( 1.284 0.740 -0.838) 1.703 9.746 ( 0.114 0.293 -14.174) 14.178 9.834 ( -4.348 -2.070 -15.048) 15.800 9.891 ( -3.413 -2.889 -15.360) 15.997 9.971 ( 0.575 -0.484 -9.492) 9.522 10.037 ( 1.040 2.463 -6.715) 7.228 10.090 ( 3.640 1.676 -16.540) 17.019 10.129 ( 2.183 0.955 -17.777) 17.936 10.369 ( 0.698 0.233 -16.855) 16.871 10.505 ( -3.191 -1.681 -9.975) 10.607 10.601 ( 0.890 0.438 19.308) 19.333 10.819 ( 0.597 0.416 2.578) 2.679 10.966 ( -4.522 -2.720 -1.227) 5.418 10.998 ( -0.240 -0.331 3.533) 3.557 11.011 ( 6.067 3.795 -10.346) 12.580 11.242 ( 1.480 0.907 -3.945) 4.310 11.419 ( -3.525 -2.182 6.202) 7.460 11.647 ( -14.228 -8.129 -1.745) 16.479 11.815 ( -4.187 -2.154 10.983) 11.950 11.840 ( -5.853 -4.623 5.704) 9.390 11.881 ( -1.509 0.038 10.044) 10.157 11.979 ( -4.237 -2.239 0.846) 4.867 12.025 ( -1.354 -0.577 1.067) 1.818 12.096 ( -3.091 -2.300 -0.956) 3.970 12.224 ( 1.176 0.829 0.320) 1.474 12.335 ( -2.868 -0.681 -1.639) 3.373 12.363 ( -1.771 -2.032 -1.516) 3.093 12.466 ( 0.796 0.499 -1.235) 1.552 13.077 ( 6.891 3.979 13.653) 15.803 13.598 ( 5.706 3.316 2.337) 7.002 13.739 ( 2.477 1.331 12.954) 13.255 13.809 ( 9.918 6.112 2.901) 12.005 13.847 ( 3.656 1.761 3.964) 5.673 14.024 ( 8.279 4.829 -4.353) 10.526 14.494 ( 1.362 0.742 -21.381) 21.438 14.632 ( 1.443 0.873 -21.210) 21.277 15.707 ( -1.668 -0.967 23.934) 24.011 16.245 ( -6.197 -3.580 18.299) 19.649 16.300 ( -6.127 -3.507 1.704) 7.262 16.362 ( -6.658 -3.856 22.605) 23.879 16.715 ( -4.581 -2.653 -5.331) 7.512 16.892 ( -6.210 -3.595 -14.550) 16.224 17.100 ( -5.941 -3.370 -19.020) 20.209 17.198 ( -6.312 -3.749 -18.749) 20.135 18.057 ( -9.441 -4.790 9.118) 13.972 18.212 ( -2.357 -4.926 9.442) 10.908 18.256 ( -0.805 2.971 10.141) 10.598 18.393 ( -6.591 -4.752 -4.540) 9.308 18.555 ( -2.464 1.228 -5.684) 6.316 18.606 ( 4.054 0.654 -6.132) 7.380 18.746 ( 1.675 0.610 3.132) 3.604 18.914 ( 2.375 -0.294 -4.699) 5.273 18.975 ( 13.667 7.695 -1.775) 15.784 19.043 ( 9.082 7.101 -3.814) 12.143 19.795 ( 2.321 1.173 8.058) 8.468 19.869 ( 8.503 4.833 9.429) 13.585 20.177 ( 4.010 1.880 4.783) 6.519 20.211 ( -0.512 0.486 -11.009) 11.031 20.350 ( 10.463 5.770 -9.454) 15.237 20.568 ( 6.982 4.059 -9.427) 12.413 23.818 ( -3.759 -2.159 4.770) 6.445 23.891 ( -0.583 -0.559 0.095) 0.813 23.905 ( -0.210 0.397 -0.129) 0.467 23.921 ( 0.976 0.220 -0.185) 1.017 24.049 ( 1.341 1.016 -0.592) 1.783 24.059 ( 0.823 0.274 -0.818) 1.192 24.165 ( -2.979 -1.718 0.351) 3.457 24.238 ( -3.256 -1.860 -2.311) 4.405 24.341 ( 0.888 0.328 -0.052) 0.948 24.357 ( 1.705 1.142 -0.882) 2.234 24.579 ( -0.634 -0.358 8.359) 8.390 24.622 ( 0.806 0.463 5.271) 5.353 24.849 ( -1.756 -1.002 2.996) 3.614 24.997 ( 1.536 0.860 -3.302) 3.742 25.060 ( -1.296 -0.733 -8.174) 8.308 25.118 ( -1.106 -0.647 -5.485) 5.633 25.346 ( 6.093 3.548 -0.682) 7.084 25.358 ( 4.357 2.493 -0.493) 5.044 25.803 ( -2.242 -1.271 3.535) 4.375 25.904 ( -1.266 -1.031 -1.548) 2.250 25.957 ( -0.795 0.310 -4.167) 4.253 25.998 ( -1.216 -1.301 -3.954) 4.336 26.089 ( -2.464 -1.295 -0.868) 2.916 26.160 ( -0.474 -0.296 -4.461) 4.496 26.741 ( 0.024 0.015 5.378) 5.378 26.870 ( -1.308 -0.769 2.399) 2.839 26.912 ( 1.048 0.618 4.767) 4.920 27.039 ( 2.321 1.345 6.427) 6.964 27.129 ( 0.407 0.235 -3.540) 3.571 27.211 ( 0.675 0.381 -1.903) 2.055 27.451 ( -1.249 -0.715 3.559) 3.839 27.560 ( -6.611 -3.819 -0.410) 7.646 ======================= Grid point 88 (19/32) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -0.252 -0.037 6.130) 6.136 1.365 ( -0.444 -0.300 2.949) 2.997 1.439 ( 6.380 4.588 7.483) 10.851 1.555 ( 5.868 1.887 1.198) 6.279 1.707 ( 2.134 1.606 -5.044) 5.708 1.741 ( 2.444 0.503 1.966) 3.177 1.851 ( 2.555 -0.670 -4.343) 5.083 1.956 ( -0.825 4.592 -1.211) 4.820 2.071 ( 4.029 3.561 3.686) 6.520 2.095 ( 3.397 0.439 1.389) 3.696 2.175 ( 5.173 2.431 -1.492) 5.907 2.230 ( -0.048 -0.895 4.712) 4.797 2.303 ( 1.489 -0.711 3.118) 3.528 2.344 ( 1.091 -0.634 1.638) 2.068 2.372 ( -1.173 1.767 1.045) 2.365 2.456 ( -0.254 0.247 2.524) 2.548 2.475 ( 1.733 0.854 -2.396) 3.077 2.534 ( -0.510 -0.491 1.199) 1.392 2.569 ( 0.994 0.580 -0.314) 1.192 2.669 ( -0.222 2.276 1.775) 2.895 2.706 ( 0.314 -1.892 0.361) 1.952 2.800 ( -2.007 -0.899 -2.657) 3.449 2.848 ( 5.363 2.188 2.939) 6.495 2.893 ( 4.433 3.531 0.657) 5.705 2.946 ( 1.537 1.171 -0.632) 2.033 3.009 ( 6.095 1.350 2.612) 6.767 3.065 ( 3.485 2.252 0.712) 4.210 3.140 ( 7.884 4.880 -0.949) 9.320 3.208 ( 2.328 2.107 -6.161) 6.914 3.338 ( -2.013 -0.790 -2.661) 3.429 3.384 ( -0.006 -0.649 -1.066) 1.248 3.537 ( 2.420 3.088 5.900) 7.086 3.592 ( 4.092 -0.000 11.740) 12.433 3.739 ( 3.116 5.583 -1.294) 6.523 3.810 ( -0.274 -2.299 3.478) 4.178 3.933 ( 5.403 3.985 6.520) 9.359 4.163 ( -0.805 -1.215 1.652) 2.203 4.213 ( 2.379 -0.561 -1.616) 2.930 4.401 ( 2.517 2.130 -5.291) 6.234 4.562 ( 2.584 0.202 2.231) 3.420 4.719 ( -2.825 -1.943 0.834) 3.529 4.842 ( -2.969 1.029 -0.172) 3.147 5.058 ( -1.108 -2.566 -2.569) 3.796 5.171 ( 3.470 4.951 2.305) 6.470 5.236 ( 9.793 5.396 -2.844) 11.537 5.453 ( -4.890 -2.150 -17.105) 17.920 5.522 ( -9.935 -5.178 -12.137) 16.517 5.558 ( -13.042 -9.218 -8.574) 18.126 5.668 ( -3.280 -2.735 -7.480) 8.614 5.870 ( -7.648 -3.252 -7.090) 10.924 5.935 ( -5.280 -5.592 -13.195) 15.273 6.051 ( -7.998 -2.429 -2.140) 8.628 6.158 ( 2.209 -0.684 -1.472) 2.742 6.299 ( -8.650 -5.922 -0.921) 10.523 6.387 ( -6.315 -5.349 -4.508) 9.424 6.456 ( -9.204 -6.151 1.835) 11.221 6.587 ( -13.682 -3.259 1.410) 14.135 6.676 ( -10.493 -4.673 5.305) 12.653 6.800 ( -9.183 -3.054 5.797) 11.281 7.085 ( 0.572 -4.635 1.360) 4.864 7.378 ( 3.743 3.303 -7.931) 9.371 7.527 ( -0.525 0.791 -6.337) 6.408 7.644 ( 5.179 0.402 -11.443) 12.567 7.734 ( 3.472 2.126 -11.936) 12.611 8.007 ( -3.108 2.037 10.154) 10.813 8.116 ( -2.370 -2.301 2.259) 4.001 8.384 ( 5.549 -6.863 16.109) 18.368 8.503 ( -2.279 10.019 21.945) 24.231 8.605 ( -0.022 0.861 20.735) 20.753 8.686 ( 1.636 0.956 17.636) 17.738 8.887 ( 5.889 -1.270 18.391) 19.353 8.973 ( 2.262 -1.229 15.136) 15.353 9.171 ( 8.795 8.767 7.931) 14.734 9.288 ( 11.757 5.247 1.984) 13.027 9.365 ( 6.372 7.138 11.246) 14.766 9.506 ( 6.278 1.469 -0.305) 6.454 9.557 ( 8.699 3.997 -2.069) 9.795 9.722 ( -2.068 0.211 -12.040) 12.218 9.766 ( -4.719 0.005 -12.575) 13.431 9.850 ( 3.171 -0.378 -8.444) 9.028 9.971 ( -0.313 -2.095 -1.451) 2.568 10.037 ( -3.180 -0.545 -15.541) 15.872 10.138 ( 2.577 1.629 -7.615) 8.202 10.250 ( 8.291 4.858 -18.708) 21.032 10.356 ( -2.191 -1.840 -10.448) 10.833 10.469 ( 0.834 -0.125 -18.185) 18.205 10.600 ( -2.023 -0.562 7.579) 7.864 10.785 ( -5.409 -2.785 -2.788) 6.692 10.876 ( -2.640 -0.844 4.630) 5.397 10.979 ( -1.391 -1.694 3.252) 3.922 11.149 ( 0.498 3.071 -6.520) 7.224 11.185 ( -0.585 -3.026 -1.516) 3.435 11.357 ( -4.308 -2.593 0.455) 5.049 11.395 ( -4.424 -3.113 -1.401) 5.588 11.655 ( -7.504 -4.480 11.223) 14.225 11.718 ( -5.013 -2.058 8.512) 10.090 11.845 ( -0.735 0.637 3.446) 3.580 11.946 ( -2.168 -3.064 3.034) 4.826 12.019 ( 1.263 0.918 0.205) 1.575 12.076 ( 0.722 0.162 4.568) 4.628 12.157 ( -4.343 -1.182 -0.878) 4.586 12.310 ( -1.262 0.481 -1.509) 2.026 12.374 ( 2.031 -0.752 -4.260) 4.779 12.462 ( -0.894 -0.340 -3.449) 3.579 13.265 ( 9.795 5.703 13.114) 17.333 13.664 ( -0.219 -0.340 4.731) 4.748 13.800 ( 3.053 1.881 15.062) 15.483 13.956 ( 6.546 4.432 6.549) 10.266 14.065 ( 11.494 5.765 -0.137) 12.859 14.189 ( 6.519 4.284 -1.124) 7.881 14.494 ( -1.768 -1.891 -15.497) 15.712 14.648 ( -0.632 0.291 -16.733) 16.747 15.694 ( 0.975 0.443 21.296) 21.323 16.081 ( -8.414 -4.569 10.496) 14.207 16.143 ( -6.929 -3.949 15.027) 17.012 16.224 ( -5.074 -3.048 17.615) 18.583 16.671 ( 0.651 -0.343 -12.581) 12.603 16.751 ( -5.788 -2.663 -16.387) 17.582 16.939 ( -8.300 -4.412 -18.352) 20.619 17.020 ( -8.780 -5.794 -17.792) 20.669 17.872 ( -7.440 -2.887 9.229) 12.200 18.119 ( -2.051 -4.727 5.221) 7.335 18.239 ( -4.259 0.550 -1.386) 4.513 18.326 ( 1.609 0.032 7.912) 8.074 18.500 ( -3.737 0.392 -7.386) 8.287 18.648 ( 0.556 -0.551 -3.511) 3.597 18.774 ( 2.208 -0.184 2.458) 3.310 18.978 ( 4.327 0.304 -4.955) 6.585 19.185 ( 8.473 5.085 2.098) 10.102 19.307 ( 6.984 7.065 -2.848) 10.334 19.854 ( 5.005 1.442 1.591) 5.447 20.036 ( 6.141 3.294 10.384) 12.506 20.146 ( -5.267 -2.563 -9.805) 11.421 20.304 ( 5.691 3.822 8.136) 10.639 20.561 ( 8.292 4.418 -11.214) 14.630 20.752 ( 8.219 4.832 -10.658) 14.300 23.788 ( 0.759 0.503 4.896) 4.980 23.874 ( -0.756 -0.706 0.562) 1.177 23.903 ( -0.305 0.294 0.019) 0.424 23.946 ( 1.604 0.449 -0.654) 1.790 24.034 ( -1.888 -0.726 1.084) 2.295 24.081 ( 0.117 0.007 0.397) 0.414 24.126 ( -0.482 -0.342 -2.485) 2.554 24.181 ( -1.859 -1.065 -3.356) 3.982 24.343 ( -0.222 -0.427 0.277) 0.555 24.372 ( -0.144 0.144 -1.502) 1.516 24.560 ( -0.970 -0.508 8.268) 8.340 24.640 ( 0.740 0.421 5.911) 5.972 24.846 ( 0.846 0.561 3.314) 3.466 25.007 ( 0.064 -0.430 -4.699) 4.719 25.029 ( -1.528 -0.471 -7.517) 7.686 25.103 ( -0.306 -0.225 -5.275) 5.289 25.437 ( 3.684 2.076 -0.064) 4.229 25.472 ( 3.710 2.233 -2.975) 5.253 25.759 ( -1.621 -0.787 3.781) 4.188 25.863 ( -2.126 -2.799 0.427) 3.541 25.925 ( -2.075 2.374 -2.233) 3.864 25.981 ( 0.230 -2.892 -4.543) 5.390 26.054 ( -0.997 0.394 -3.659) 3.813 26.125 ( -2.374 -1.481 -6.502) 7.078 26.745 ( 0.299 0.167 4.832) 4.844 26.845 ( -0.949 -0.558 1.214) 1.638 26.947 ( 1.960 1.124 6.532) 6.911 27.092 ( 2.520 1.642 5.364) 6.150 27.139 ( 0.623 0.244 -1.940) 2.052 27.227 ( 0.708 0.285 -0.658) 1.008 27.403 ( -6.436 -3.341 3.638) 8.113 27.423 ( -1.975 -1.441 1.284) 2.762 ======================= Grid point 89 (20/32) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 0.000 0.000 3.757) 3.757 1.336 ( 0.000 -0.000 -1.507) 1.507 1.521 ( 0.000 0.000 3.954) 3.954 1.614 ( 0.000 0.000 0.448) 0.448 1.746 ( 0.000 -0.000 -5.827) 5.827 1.746 ( -0.000 0.000 3.513) 3.513 1.922 ( -0.000 0.000 -1.231) 1.231 1.950 ( 0.000 0.000 5.773) 5.773 2.098 ( 0.000 0.000 3.418) 3.418 2.141 ( 0.000 0.000 5.798) 5.798 2.191 ( 0.000 0.000 2.256) 2.256 2.256 ( 0.000 0.000 3.161) 3.161 2.310 ( 0.000 -0.000 3.043) 3.043 2.331 ( -0.000 0.000 4.695) 4.695 2.406 ( -0.000 -0.000 -2.837) 2.837 2.430 ( 0.000 0.000 -2.642) 2.642 2.500 ( 0.000 0.000 0.553) 0.553 2.534 ( 0.000 0.000 -3.408) 3.408 2.577 ( 0.000 -0.000 -0.916) 0.916 2.674 ( 0.000 0.000 -0.984) 0.984 2.702 ( 0.000 0.000 1.580) 1.580 2.747 ( -0.000 0.000 -3.111) 3.111 2.919 ( 0.000 -0.000 3.688) 3.688 2.931 ( -0.000 0.000 2.818) 2.818 2.990 ( 0.000 0.000 -2.513) 2.513 3.087 ( 0.000 0.000 -0.990) 0.990 3.143 ( -0.000 -0.000 -3.221) 3.221 3.187 ( 0.000 0.000 -3.319) 3.319 3.265 ( -0.000 0.000 0.782) 0.782 3.282 ( 0.000 -0.000 3.007) 3.007 3.484 ( 0.000 -0.000 11.868) 11.868 3.507 ( 0.000 0.000 -11.715) 11.715 3.554 ( 0.000 0.000 27.623) 27.623 3.700 ( 0.000 0.000 -11.280) 11.280 4.019 ( -0.000 -0.000 0.918) 0.918 4.039 ( 0.000 0.000 7.739) 7.739 4.158 ( -0.000 -0.000 4.237) 4.237 4.181 ( 0.000 0.000 -3.620) 3.620 4.440 ( 0.000 0.000 -6.898) 6.898 4.526 ( 0.000 0.000 -4.985) 4.985 4.790 ( -0.000 0.000 4.304) 4.304 4.792 ( 0.000 -0.000 4.402) 4.402 5.029 ( -0.000 -0.000 1.588) 1.588 5.165 ( 0.000 0.000 1.956) 1.956 5.338 ( -0.000 0.000 0.240) 0.240 5.354 ( 0.000 -0.000 -13.805) 13.805 5.390 ( 0.000 0.000 -2.949) 2.949 5.432 ( 0.000 0.000 -21.395) 21.395 5.684 ( -0.000 0.000 -6.647) 6.647 5.734 ( 0.000 0.000 -0.979) 0.979 5.900 ( 0.000 -0.000 -1.278) 1.278 5.931 ( 0.000 0.000 -17.976) 17.976 6.174 ( -0.000 0.000 -11.779) 11.779 6.224 ( 0.000 -0.000 -14.983) 14.983 6.339 ( 0.000 0.000 -6.548) 6.548 6.361 ( 0.000 0.000 5.133) 5.133 6.435 ( 0.000 0.000 8.514) 8.514 6.510 ( 0.000 0.000 4.621) 4.621 6.724 ( 0.000 0.000 11.936) 11.936 7.071 ( 0.000 0.000 0.483) 0.483 7.458 ( -0.000 0.000 -4.468) 4.468 7.470 ( 0.000 -0.000 -3.479) 3.479 7.705 ( 0.000 0.000 -7.189) 7.189 7.775 ( 0.000 0.000 -18.859) 18.859 8.014 ( 0.000 0.000 9.176) 9.176 8.062 ( 0.000 -0.000 -2.170) 2.170 8.405 ( 0.000 0.000 17.198) 17.198 8.514 ( 0.000 0.000 20.166) 20.166 8.635 ( 0.000 0.000 23.015) 23.015 8.692 ( 0.000 -0.000 20.736) 20.736 8.941 ( 0.000 -0.000 14.406) 14.406 8.967 ( 0.000 0.000 17.420) 17.420 9.302 ( 0.000 0.000 -0.773) 0.773 9.386 ( 0.000 0.000 14.622) 14.622 9.478 ( 0.000 0.000 -9.211) 9.211 9.565 ( 0.000 0.000 5.196) 5.196 9.650 ( 0.000 0.000 -1.994) 1.994 9.699 ( 0.000 0.000 -11.894) 11.894 9.782 ( 0.000 -0.000 -7.068) 7.068 9.904 ( 0.000 0.000 -5.816) 5.816 9.927 ( 0.000 0.000 -7.860) 7.860 9.975 ( 0.000 -0.000 -2.165) 2.165 10.218 ( 0.000 0.000 -7.513) 7.513 10.265 ( -0.000 -0.000 -8.166) 8.166 10.380 ( 0.000 0.000 -10.353) 10.353 10.510 ( 0.000 0.000 -13.486) 13.486 10.605 ( 0.000 0.000 -12.801) 12.801 10.615 ( -0.000 -0.000 -9.107) 9.107 10.866 ( 0.000 0.000 7.721) 7.721 10.931 ( 0.000 0.000 1.027) 1.027 11.128 ( 0.000 0.000 0.813) 0.813 11.233 ( 0.000 0.000 -5.678) 5.678 11.280 ( 0.000 0.000 0.892) 0.892 11.366 ( 0.000 0.000 -1.554) 1.554 11.579 ( 0.000 0.000 13.329) 13.329 11.660 ( 0.000 0.000 8.991) 8.991 11.852 ( 0.000 0.000 4.049) 4.049 11.907 ( 0.000 0.000 2.582) 2.582 12.028 ( 0.000 0.000 -2.333) 2.333 12.070 ( 0.000 0.000 1.243) 1.243 12.140 ( 0.000 0.000 3.316) 3.316 12.291 ( 0.000 0.000 -1.102) 1.102 12.392 ( 0.000 0.000 -5.606) 5.606 12.449 ( 0.000 -0.000 -4.335) 4.335 13.408 ( 0.000 0.000 11.630) 11.630 13.626 ( 0.000 0.000 7.540) 7.540 13.841 ( 0.000 0.000 17.269) 17.269 14.050 ( 0.000 0.000 4.102) 4.102 14.204 ( 0.000 0.000 -0.223) 0.223 14.286 ( 0.000 0.000 -4.409) 4.409 14.434 ( 0.000 0.000 -7.904) 7.904 14.632 ( 0.000 0.000 -12.957) 12.957 15.722 ( 0.000 0.000 18.712) 18.712 15.967 ( 0.000 0.000 12.269) 12.269 16.066 ( 0.000 0.000 14.298) 14.298 16.167 ( 0.000 0.000 16.131) 16.131 16.648 ( 0.000 0.000 -16.482) 16.482 16.779 ( -0.000 -0.000 -17.935) 17.935 16.787 ( 0.000 0.000 -18.087) 18.087 16.901 ( 0.000 0.000 -15.645) 15.645 17.797 ( 0.000 0.000 9.549) 9.549 18.081 ( 0.000 0.000 3.314) 3.314 18.203 ( 0.000 0.000 -3.649) 3.649 18.347 ( 0.000 0.000 8.602) 8.602 18.474 ( 0.000 0.000 -7.107) 7.107 18.640 ( 0.000 -0.000 0.794) 0.794 18.796 ( 0.000 0.000 0.091) 0.091 19.018 ( 0.000 0.000 -5.949) 5.949 19.320 ( 0.000 0.000 3.814) 3.814 19.347 ( -0.000 -0.000 2.668) 2.668 19.992 ( -0.000 -0.000 -7.237) 7.237 19.997 ( 0.000 0.000 -5.390) 5.390 20.113 ( 0.000 0.000 10.002) 10.002 20.374 ( 0.000 0.000 9.337) 9.337 20.653 ( 0.000 0.000 -11.888) 11.888 20.849 ( 0.000 0.000 -11.291) 11.291 23.812 ( 0.000 0.000 2.483) 2.483 23.858 ( 0.000 0.000 2.257) 2.257 23.902 ( 0.000 0.000 0.340) 0.340 23.966 ( 0.000 0.000 -0.713) 0.713 24.008 ( 0.000 0.000 1.391) 1.391 24.074 ( 0.000 0.000 0.830) 0.830 24.127 ( 0.000 -0.000 -4.017) 4.017 24.161 ( 0.000 0.000 -2.928) 2.928 24.338 ( 0.000 0.000 0.357) 0.357 24.369 ( 0.000 0.000 -1.577) 1.577 24.549 ( 0.000 0.000 7.999) 7.999 24.649 ( 0.000 0.000 6.035) 6.035 24.860 ( 0.000 0.000 3.797) 3.797 25.006 ( -0.000 0.000 -6.104) 6.104 25.010 ( 0.000 -0.000 -6.439) 6.439 25.100 ( 0.000 0.000 -5.407) 5.407 25.491 ( 0.000 0.000 -0.866) 0.866 25.499 ( -0.000 0.000 -1.461) 1.461 25.744 ( 0.000 0.000 3.556) 3.556 25.822 ( 0.000 0.000 2.066) 2.066 25.938 ( 0.000 -0.000 -3.234) 3.234 25.953 ( 0.000 0.000 -4.140) 4.140 26.057 ( 0.000 0.000 -6.213) 6.213 26.087 ( 0.000 0.000 -5.732) 5.732 26.749 ( 0.000 0.000 4.400) 4.400 26.834 ( 0.000 0.000 0.888) 0.888 26.973 ( 0.000 0.000 6.447) 6.447 27.129 ( 0.000 0.000 -1.063) 1.063 27.153 ( 0.000 0.000 5.355) 5.355 27.229 ( 0.000 0.000 1.017) 1.017 27.316 ( 0.000 0.000 4.338) 4.338 27.403 ( 0.000 0.000 -0.347) 0.347 ======================= Grid point 94 (21/32) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -0.159 -0.305 6.235) 6.245 1.349 ( 4.017 8.269 11.926) 15.058 1.436 ( 5.002 3.146 5.932) 8.373 1.511 ( -0.540 4.265 -1.978) 4.732 1.679 ( 1.669 2.167 -4.128) 4.952 1.738 ( 0.991 3.401 -0.820) 3.636 1.826 ( -1.155 -0.886 -5.229) 5.428 1.956 ( 4.473 1.411 0.337) 4.703 2.046 ( 1.900 3.812 2.140) 4.767 2.099 ( 3.885 7.662 -2.315) 8.897 2.122 ( 2.209 5.088 -1.635) 5.783 2.234 ( -0.910 -1.536 5.075) 5.380 2.293 ( 1.678 2.724 0.870) 3.315 2.326 ( -1.885 0.203 0.849) 2.077 2.390 ( 1.789 0.280 2.457) 3.053 2.451 ( -0.318 -0.197 4.144) 4.161 2.476 ( 0.499 1.050 3.871) 4.042 2.539 ( 0.204 0.303 0.822) 0.899 2.569 ( 0.917 1.507 -0.882) 1.973 2.652 ( 2.657 2.461 1.118) 3.790 2.734 ( 0.009 1.398 0.679) 1.554 2.783 ( 0.777 2.791 0.790) 3.002 2.840 ( 3.001 4.590 -0.239) 5.489 2.862 ( 2.738 2.176 2.209) 4.137 2.910 ( -1.430 0.384 1.463) 2.081 3.006 ( 2.530 3.398 -2.413) 4.875 3.059 ( 3.177 10.004 3.234) 10.983 3.095 ( 1.744 -0.123 -1.954) 2.621 3.170 ( 1.978 2.356 -8.620) 9.153 3.343 ( 2.437 5.402 -1.521) 6.118 3.391 ( -2.464 -5.503 -4.878) 7.756 3.521 ( 2.655 2.479 6.109) 7.107 3.553 ( 3.041 8.332 4.534) 9.961 3.708 ( 4.127 4.206 6.755) 8.964 3.836 ( -2.265 -3.378 0.702) 4.127 3.911 ( 0.616 1.097 10.571) 10.645 4.165 ( -0.749 0.423 -1.100) 1.396 4.196 ( -0.090 0.854 0.849) 1.208 4.399 ( 2.452 3.742 -4.583) 6.405 4.549 ( 0.783 3.808 6.639) 7.694 4.724 ( -1.953 -5.826 -3.101) 6.883 4.887 ( -0.272 -5.431 -4.771) 7.234 4.960 ( -2.742 0.330 -1.335) 3.068 5.146 ( 1.509 1.935 4.998) 5.567 5.260 ( 8.015 12.065 -7.446) 16.287 5.499 ( -1.190 -4.880 -16.502) 17.250 5.516 ( -4.479 -5.660 -9.497) 11.929 5.646 ( -4.188 -5.115 -12.902) 14.497 5.761 ( -5.550 -8.155 -10.912) 14.710 5.879 ( -0.566 -5.633 -11.284) 12.625 5.999 ( -9.837 -7.994 3.411) 13.126 6.076 ( -1.994 -10.485 -8.719) 13.781 6.157 ( -1.430 -2.040 -1.030) 2.696 6.314 ( -9.421 -12.594 6.072) 16.859 6.434 ( -8.454 -11.168 -6.126) 15.288 6.529 ( -6.303 -9.405 0.159) 11.323 6.638 ( -2.583 -11.479 5.505) 12.990 6.742 ( -2.032 -9.626 6.356) 11.713 6.842 ( -7.477 -12.863 1.012) 14.913 7.178 ( -4.698 2.651 -0.515) 5.419 7.294 ( 1.341 -1.307 -4.432) 4.811 7.491 ( 6.152 5.887 -17.676) 19.620 7.635 ( -1.206 2.592 -7.419) 7.951 7.737 ( 2.298 5.650 -8.051) 10.101 7.962 ( -1.710 -9.876 7.130) 12.301 8.150 ( -0.353 0.048 3.354) 3.373 8.317 ( -6.472 -1.294 24.231) 25.114 8.499 ( 6.759 3.120 20.116) 21.449 8.650 ( 0.781 0.190 19.429) 19.445 8.716 ( 6.784 4.797 15.144) 17.273 8.878 ( -2.321 8.153 17.116) 19.100 8.964 ( 1.907 9.761 13.198) 16.526 9.102 ( 8.120 6.060 14.151) 17.404 9.243 ( 4.192 10.655 2.396) 11.698 9.274 ( 9.410 8.959 10.314) 16.589 9.453 ( 2.360 7.790 1.057) 8.208 9.520 ( 3.155 5.426 -4.256) 7.583 9.743 ( -0.855 -1.661 -8.300) 8.507 9.772 ( 1.589 -2.752 -14.923) 15.257 9.874 ( -3.107 -0.112 -7.175) 7.819 9.965 ( -0.838 1.337 -12.518) 12.617 10.044 ( 1.275 -1.948 -9.629) 9.906 10.120 ( 0.833 1.754 -9.888) 10.077 10.201 ( 3.488 6.191 -18.157) 19.498 10.361 ( -1.195 -0.916 -13.658) 13.741 10.482 ( -0.651 -0.947 -17.242) 17.280 10.596 ( -0.528 -1.371 12.810) 12.894 10.812 ( -1.168 -2.636 -0.527) 2.931 10.906 ( -1.192 -2.549 1.996) 3.450 10.975 ( -1.744 -2.019 4.953) 5.626 11.111 ( 3.487 4.656 -8.280) 10.119 11.222 ( -2.265 -3.184 -1.489) 4.181 11.377 ( -2.483 -2.829 2.109) 4.314 11.433 ( -5.367 -9.529 -1.833) 11.089 11.719 ( -5.608 -7.470 10.576) 14.110 11.743 ( -2.071 -6.302 8.018) 10.406 11.833 ( -0.896 -3.281 3.427) 4.828 11.965 ( -2.029 -0.833 4.149) 4.693 11.996 ( 0.139 -0.200 0.649) 0.694 12.079 ( 0.473 0.589 3.216) 3.304 12.193 ( -1.567 -3.912 -1.527) 4.483 12.314 ( 1.170 -1.436 -0.621) 1.954 12.357 ( -1.510 1.566 -3.523) 4.140 12.468 ( -0.248 -0.556 -3.171) 3.229 13.211 ( 5.762 9.934 13.389) 17.640 13.662 ( 1.133 2.162 4.147) 4.812 13.792 ( 2.081 3.613 13.921) 14.532 13.909 ( 4.480 6.602 7.668) 11.066 14.006 ( 6.359 12.300 -0.759) 13.867 14.154 ( 4.855 7.897 -1.198) 9.347 14.509 ( -0.377 0.342 -18.201) 18.208 14.642 ( 0.132 -0.593 -17.574) 17.585 15.693 ( 0.092 0.274 22.040) 22.042 16.125 ( -5.028 -8.925 10.945) 14.991 16.178 ( -4.994 -8.820 14.052) 17.326 16.265 ( -2.923 -4.943 18.487) 19.358 16.667 ( -0.992 -1.152 -11.060) 11.164 16.776 ( -4.632 -8.454 -14.896) 17.743 16.979 ( -4.971 -9.097 -17.932) 20.713 17.069 ( -5.891 -9.293 -18.875) 21.848 17.942 ( -1.992 -6.681 6.316) 9.408 18.139 ( -7.604 -2.605 6.030) 10.048 18.236 ( 4.058 -5.731 5.603) 8.983 18.299 ( -4.127 -1.657 4.159) 6.089 18.574 ( 5.060 -3.254 -6.152) 8.605 18.615 ( -3.950 2.141 -6.599) 7.983 18.741 ( -0.898 0.857 3.072) 3.313 18.939 ( -0.749 2.425 -5.389) 5.957 19.154 ( 6.658 11.003 1.780) 12.983 19.286 ( 11.162 14.860 -5.211) 19.302 19.863 ( 0.552 4.419 7.527) 8.745 19.940 ( 2.723 3.225 7.197) 8.343 20.249 ( -0.700 4.999 -4.222) 6.581 20.275 ( 6.285 2.339 -3.187) 7.425 20.407 ( 0.983 3.595 -5.220) 6.414 20.747 ( 7.313 12.592 -11.079) 18.297 23.786 ( -0.129 -0.301 5.366) 5.376 23.881 ( -0.662 -0.568 -0.291) 0.919 23.901 ( 0.405 -0.278 0.705) 0.860 23.942 ( 0.551 1.740 -0.788) 1.988 24.038 ( -0.648 -1.724 0.630) 1.946 24.084 ( 0.406 0.937 -0.021) 1.021 24.128 ( -0.991 -1.699 -1.566) 2.514 24.195 ( -1.207 -2.111 -3.200) 4.019 24.343 ( -0.411 -0.220 0.253) 0.531 24.373 ( 0.347 0.225 -1.504) 1.560 24.565 ( -0.600 -1.114 8.295) 8.391 24.636 ( 0.489 0.859 5.875) 5.958 24.843 ( 0.448 0.678 3.227) 3.327 25.002 ( -0.531 -0.537 -4.518) 4.581 25.040 ( -0.476 -1.126 -7.627) 7.724 25.106 ( -0.267 -0.395 -5.279) 5.301 25.413 ( 2.176 3.796 -0.004) 4.376 25.449 ( 3.090 5.269 -2.981) 6.796 25.769 ( -1.037 -2.006 3.837) 4.452 25.878 ( -2.365 -1.115 -0.738) 2.717 25.927 ( 0.788 -4.463 -1.283) 4.710 25.985 ( -1.839 1.005 -4.932) 5.359 26.062 ( -0.076 -1.387 -2.869) 3.188 26.139 ( -1.310 -2.128 -6.409) 6.879 26.740 ( -0.081 -0.138 5.151) 5.154 26.854 ( -0.482 -0.800 0.787) 1.221 26.934 ( 1.094 1.880 6.944) 7.277 27.078 ( 1.564 2.552 6.041) 6.742 27.138 ( 0.418 0.793 -2.858) 2.995 27.223 ( 0.426 0.880 -1.135) 1.498 27.427 ( -0.974 -2.116 2.005) 3.073 27.446 ( -4.375 -7.220 2.796) 8.893 ======================= Grid point 95 (22/32) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 0.115 0.698 0.362) 0.795 1.371 ( -2.511 -0.276 -1.217) 2.804 1.529 ( 1.410 4.909 6.404) 8.192 1.607 ( 3.694 3.818 1.280) 5.464 1.696 ( 0.528 -1.916 -6.254) 6.562 1.752 ( 0.271 -0.424 1.495) 1.577 1.870 ( 3.392 3.202 6.581) 8.066 2.020 ( -1.969 -0.876 5.726) 6.118 2.084 ( 5.955 3.134 -0.995) 6.803 2.145 ( -1.149 -2.156 2.383) 3.413 2.189 ( -3.787 2.517 3.746) 5.892 2.241 ( 1.220 -0.183 1.270) 1.771 2.271 ( 2.157 0.114 3.147) 3.817 2.359 ( -0.191 0.890 1.775) 1.994 2.401 ( 0.737 1.056 -0.475) 1.372 2.457 ( -2.673 -0.237 -0.865) 2.819 2.487 ( 2.189 0.170 -0.310) 2.217 2.531 ( 1.504 0.516 -0.947) 1.850 2.609 ( -0.551 3.852 0.265) 3.900 2.691 ( -1.770 -0.009 0.586) 1.864 2.718 ( -0.363 1.909 0.415) 1.987 2.805 ( -2.918 2.530 -2.185) 4.438 2.864 ( 0.925 1.264 3.282) 3.636 2.940 ( 5.956 1.449 -2.620) 6.666 3.019 ( -3.312 3.195 1.024) 4.715 3.043 ( 7.083 3.300 -1.486) 7.954 3.116 ( -0.182 0.895 -2.099) 2.289 3.181 ( 0.809 -2.420 -2.021) 3.254 3.235 ( 1.459 1.054 -0.724) 1.940 3.327 ( 1.874 3.404 -3.751) 5.401 3.419 ( 2.023 2.848 9.846) 10.447 3.524 ( 0.741 -1.247 17.480) 17.540 3.614 ( -5.920 -0.591 -9.803) 11.467 3.717 ( -1.069 -3.184 4.783) 5.844 3.929 ( 9.998 9.971 4.571) 14.842 4.041 ( 6.572 4.848 4.653) 9.399 4.127 ( -0.646 -3.732 4.698) 6.034 4.206 ( -1.916 2.801 -5.844) 6.758 4.419 ( -1.867 -2.645 -3.673) 4.896 4.594 ( -0.169 3.621 -5.649) 6.712 4.659 ( 0.860 -3.169 5.880) 6.735 4.817 ( 0.917 -4.054 1.294) 4.353 5.013 ( 6.734 1.396 -2.831) 7.438 5.213 ( -3.473 -1.425 2.756) 4.657 5.315 ( -8.243 -1.067 -6.719) 10.688 5.379 ( -0.847 -4.520 -14.935) 15.627 5.403 ( -6.440 -5.728 -9.212) 12.615 5.517 ( 1.538 1.787 -9.655) 9.938 5.687 ( -2.571 7.530 -1.229) 8.051 5.778 ( -3.904 -5.283 -5.173) 8.361 5.896 ( -2.401 -7.011 -4.469) 8.654 5.957 ( -0.693 2.779 -13.560) 13.859 6.091 ( -1.305 -3.534 -8.712) 9.491 6.195 ( 3.718 -5.846 -4.476) 8.248 6.294 ( 1.491 -4.713 -1.889) 5.292 6.374 ( -4.420 -1.443 -0.396) 4.667 6.488 ( -7.620 -7.731 3.915) 11.539 6.581 ( -5.832 -9.364 10.133) 14.979 6.673 ( -1.149 -2.289 3.099) 4.020 7.140 ( -2.927 5.165 -1.099) 6.038 7.299 ( 3.476 -8.620 -1.277) 9.382 7.586 ( -1.044 6.123 -15.302) 16.514 7.679 ( 3.657 1.555 -8.263) 9.169 7.764 ( -0.447 -0.163 -9.668) 9.680 7.898 ( 2.738 -7.616 7.539) 11.060 8.099 ( -1.485 -5.326 0.072) 5.529 8.312 ( 2.020 3.200 19.906) 20.262 8.552 ( 0.710 -2.211 28.955) 29.048 8.667 ( -0.777 1.455 17.078) 17.157 8.819 ( -3.042 10.938 13.822) 17.887 8.933 ( 1.633 4.761 18.666) 19.332 9.021 ( -2.483 4.897 13.127) 14.229 9.253 ( 5.447 1.113 7.320) 9.192 9.402 ( 2.780 4.972 7.705) 9.582 9.458 ( 1.673 4.084 -7.374) 8.594 9.560 ( 7.496 4.393 3.739) 9.459 9.622 ( 1.891 3.967 -2.237) 4.931 9.679 ( -2.689 -3.114 -6.264) 7.495 9.818 ( 1.992 -0.875 -7.685) 7.987 9.885 ( 2.500 5.786 -6.871) 9.324 9.939 ( -1.070 -2.188 -2.147) 3.247 9.997 ( -4.344 -1.272 -11.799) 12.637 10.185 ( 3.894 3.442 -5.842) 7.819 10.273 ( 0.113 -3.526 -4.625) 5.817 10.346 ( -1.766 0.685 -19.112) 19.205 10.465 ( 5.531 -0.974 -9.797) 11.293 10.573 ( -1.088 -1.104 -11.397) 11.502 10.690 ( -7.097 -7.314 -9.365) 13.841 10.891 ( -1.244 -1.214 3.620) 4.015 10.935 ( -0.472 2.269 6.092) 6.518 11.106 ( -0.124 -3.303 -0.767) 3.393 11.236 ( 1.442 3.647 -5.353) 6.636 11.305 ( -2.479 -2.124 0.319) 3.280 11.346 ( -0.746 -2.655 -1.945) 3.375 11.601 ( -2.675 -1.397 13.075) 13.418 11.667 ( -1.719 -2.709 10.335) 10.821 11.809 ( 1.229 -3.675 2.928) 4.857 11.929 ( -0.845 1.313 3.361) 3.706 11.992 ( 0.008 -2.245 0.527) 2.306 12.083 ( -0.106 -0.836 -2.148) 2.308 12.172 ( -0.765 2.206 2.052) 3.108 12.302 ( -1.069 -0.540 -0.068) 1.200 12.358 ( 1.440 -1.144 -3.530) 3.981 12.455 ( -0.475 -0.449 -5.576) 5.614 13.402 ( 5.359 8.441 11.613) 15.324 13.642 ( -2.664 -2.280 6.615) 7.487 13.854 ( 0.847 3.009 17.623) 17.899 14.057 ( 3.731 6.585 5.334) 9.260 14.182 ( 3.572 5.325 -2.393) 6.844 14.297 ( 3.938 5.747 -1.453) 7.117 14.462 ( -4.071 -0.388 -10.500) 11.268 14.621 ( -0.206 -3.553 -12.925) 13.406 15.724 ( 1.257 2.925 19.250) 19.512 15.959 ( -3.642 -8.383 11.762) 14.896 16.049 ( -1.684 -4.962 16.660) 17.464 16.214 ( -2.307 3.054 13.223) 13.766 16.601 ( -1.415 -9.298 -12.554) 15.686 16.714 ( 3.727 0.622 -15.608) 16.059 16.823 ( -4.652 -6.232 -18.061) 19.664 16.897 ( -3.866 -6.777 -18.904) 20.451 17.869 ( -4.734 2.078 3.718) 6.368 18.043 ( 1.047 -4.274 -0.166) 4.403 18.183 ( -1.892 -3.491 5.360) 6.671 18.317 ( 2.970 0.239 9.448) 9.907 18.539 ( -2.326 -2.857 -1.259) 3.893 18.600 ( -0.521 -0.113 -5.616) 5.641 18.768 ( 2.003 1.280 -2.002) 3.108 18.960 ( 2.742 -2.330 -6.400) 7.342 19.352 ( 3.574 11.665 4.911) 13.151 19.480 ( -3.741 9.094 0.807) 9.867 19.899 ( 5.103 -0.979 5.222) 7.366 20.041 ( 4.612 3.183 0.784) 5.658 20.168 ( -10.981 3.238 -8.255) 14.114 20.391 ( 4.312 0.038 1.889) 4.708 20.492 ( 7.017 -4.295 -2.334) 8.551 20.930 ( 1.171 9.374 -12.369) 15.564 23.807 ( 1.158 1.251 3.099) 3.537 23.865 ( -0.699 -0.228 0.597) 0.948 23.905 ( -0.040 0.218 1.343) 1.361 23.968 ( 0.609 1.564 -0.378) 1.721 24.005 ( -0.820 -1.681 0.764) 2.021 24.070 ( -0.518 -2.027 0.903) 2.278 24.121 ( 0.281 0.313 -3.508) 3.533 24.171 ( -0.602 0.001 -3.145) 3.202 24.334 ( -0.074 -0.492 0.459) 0.677 24.372 ( -0.219 -0.155 -1.757) 1.777 24.547 ( -0.308 -0.760 7.842) 7.885 24.648 ( 0.248 0.348 6.208) 6.223 24.864 ( 0.415 1.263 4.116) 4.325 24.982 ( 0.044 -1.671 -6.266) 6.486 25.028 ( -0.532 0.043 -6.628) 6.650 25.103 ( -0.116 0.121 -5.480) 5.482 25.474 ( 1.723 1.641 -0.097) 2.382 25.513 ( 0.528 1.825 -2.429) 3.084 25.746 ( -0.321 -0.402 4.255) 4.286 25.826 ( -1.621 -1.275 1.294) 2.435 25.903 ( 0.670 -3.609 -1.171) 3.853 25.981 ( -0.494 2.576 -6.059) 6.602 26.059 ( 0.212 -0.073 -5.527) 5.532 26.090 ( -1.579 -2.216 -6.286) 6.850 26.739 ( 0.358 -0.638 4.717) 4.774 26.842 ( -0.484 -0.075 -0.352) 0.603 26.972 ( 0.852 1.652 7.682) 7.904 27.129 ( 1.787 1.416 4.657) 5.186 27.153 ( 0.168 1.845 -0.527) 1.926 27.234 ( -0.187 0.472 0.558) 0.755 27.317 ( -2.896 -5.165 4.666) 7.539 27.399 ( -0.472 -1.321 -0.199) 1.417 ======================= Grid point 96 (23/32) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -0.802 0.318 0.046) 0.863 1.368 ( 1.316 2.128 -0.602) 2.574 1.527 ( -5.029 0.849 4.056) 6.516 1.620 ( -5.089 -0.871 4.129) 6.611 1.696 ( 2.290 -2.025 -5.662) 6.435 1.753 ( 0.299 -0.425 1.025) 1.150 1.889 ( -2.851 -2.657 5.328) 6.601 1.980 ( -4.026 3.001 3.058) 5.879 2.074 ( 0.003 -2.373 2.029) 3.123 2.141 ( -3.408 1.217 2.853) 4.608 2.203 ( 0.773 1.853 2.732) 3.390 2.235 ( 2.277 -1.357 3.883) 4.701 2.302 ( 1.160 -2.797 2.951) 4.228 2.360 ( -2.218 1.862 0.424) 2.927 2.403 ( -3.264 0.325 -2.602) 4.187 2.441 ( 1.523 0.341 0.185) 1.572 2.488 ( -0.355 -0.270 -2.859) 2.894 2.532 ( -0.240 -1.000 4.132) 4.258 2.601 ( -3.580 2.429 -1.664) 4.635 2.686 ( -1.227 1.567 0.437) 2.038 2.738 ( 0.917 0.423 -0.022) 1.010 2.785 ( -2.108 4.536 -3.296) 5.990 2.883 ( 0.178 -1.065 5.801) 5.900 2.934 ( -4.327 -2.702 -0.480) 5.124 2.999 ( -5.728 0.578 -1.806) 6.034 3.064 ( 0.940 -0.700 -0.421) 1.245 3.133 ( -6.044 -1.393 -2.910) 6.851 3.183 ( 4.587 -0.740 -4.764) 6.654 3.226 ( -0.860 -1.500 1.380) 2.212 3.302 ( -5.873 1.434 -0.018) 6.045 3.441 ( -4.030 -1.210 4.419) 6.102 3.520 ( 1.507 -1.379 10.292) 10.492 3.625 ( 5.321 6.495 9.117) 12.394 3.692 ( -0.257 -1.712 -7.078) 7.286 3.942 ( -12.099 -4.463 5.290) 13.939 4.003 ( -7.562 -1.148 7.827) 10.943 4.134 ( 3.432 -0.716 3.156) 4.718 4.253 ( -0.561 0.394 -5.872) 5.912 4.407 ( 2.861 0.826 -3.835) 4.855 4.589 ( -1.141 2.500 -5.440) 6.095 4.686 ( 2.287 -5.871 5.229) 8.188 4.818 ( 0.684 -0.047 0.315) 0.754 4.965 ( -2.779 -2.952 -1.196) 4.227 5.217 ( -3.126 1.311 1.534) 3.721 5.313 ( 8.623 4.712 -4.539) 10.824 5.333 ( 8.078 0.313 -12.099) 14.551 5.454 ( 1.553 2.819 -15.841) 16.165 5.548 ( -0.113 -1.357 -7.886) 8.003 5.650 ( -1.393 5.128 -3.258) 6.233 5.801 ( 4.762 1.453 -0.138) 4.981 5.855 ( 5.363 -0.061 -5.679) 7.811 6.011 ( -1.993 0.120 -13.517) 13.663 6.106 ( 5.928 -2.671 -9.183) 11.252 6.194 ( 2.227 -2.181 -13.372) 13.731 6.286 ( 7.087 -5.303 2.663) 9.243 6.398 ( 2.630 2.489 1.286) 3.842 6.451 ( 6.886 3.076 2.725) 8.019 6.527 ( 8.168 0.599 11.064) 13.765 6.703 ( 4.723 0.976 5.874) 7.601 7.170 ( -0.600 5.538 -0.205) 5.574 7.277 ( 4.573 -8.170 -3.057) 9.849 7.592 ( -4.705 3.370 -13.358) 14.558 7.692 ( -2.238 -3.070 -9.163) 9.920 7.768 ( 0.961 1.990 -15.299) 15.458 7.876 ( 3.302 -6.740 11.999) 14.153 8.089 ( 4.481 -1.029 1.431) 4.815 8.349 ( 0.119 -1.853 18.793) 18.884 8.521 ( -1.810 -0.032 26.563) 26.625 8.652 ( -2.183 2.339 18.663) 18.935 8.821 ( -8.250 6.617 16.230) 19.372 8.957 ( -1.895 1.441 18.187) 18.342 9.037 ( -0.833 3.592 15.139) 15.581 9.251 ( -6.731 -3.169 -0.818) 7.485 9.375 ( -3.615 -0.193 13.362) 13.844 9.456 ( -7.959 -0.133 -6.708) 10.410 9.554 ( -5.100 -2.428 6.375) 8.517 9.639 ( -0.825 -0.882 -11.493) 11.556 9.723 ( 2.030 -0.256 -7.263) 7.546 9.757 ( -5.807 -0.085 0.508) 5.829 9.869 ( -0.947 -0.035 -4.335) 4.437 9.959 ( 2.952 1.893 -10.683) 11.244 10.016 ( 0.341 0.612 -7.062) 7.097 10.165 ( -2.640 -1.149 -5.041) 5.805 10.278 ( 1.760 -1.082 -12.595) 12.763 10.392 ( -5.405 0.372 -10.600) 11.904 10.435 ( 5.417 -4.413 -12.299) 14.146 10.572 ( -0.940 -0.550 -9.372) 9.435 10.684 ( 10.280 2.982 -10.639) 15.092 10.867 ( -0.267 1.232 3.951) 4.147 10.967 ( -0.019 0.725 6.334) 6.375 11.096 ( 2.461 -1.382 -1.722) 3.306 11.244 ( -3.214 0.143 -4.682) 5.681 11.301 ( 2.650 1.288 0.305) 2.962 11.353 ( 3.638 -0.839 -2.471) 4.477 11.602 ( 2.454 1.733 13.502) 13.833 11.659 ( 2.635 0.211 10.091) 10.431 11.803 ( 1.966 -2.474 2.931) 4.311 11.942 ( 0.448 0.680 3.000) 3.109 11.993 ( 1.939 -0.850 1.306) 2.487 12.082 ( 1.165 -1.006 -3.776) 4.077 12.157 ( -2.798 2.664 3.028) 4.908 12.300 ( 0.260 0.555 0.104) 0.621 12.370 ( 1.558 -2.040 -3.132) 4.050 12.453 ( 0.497 0.300 -5.854) 5.883 13.401 ( -9.987 -0.373 11.588) 15.303 13.645 ( 3.444 1.062 6.586) 7.508 13.852 ( -3.140 0.837 17.583) 17.881 14.051 ( -7.860 0.158 5.173) 9.411 14.194 ( -6.115 -0.861 -2.672) 6.729 14.280 ( -6.537 0.334 -0.913) 6.609 14.486 ( 2.181 2.819 -11.365) 11.911 14.607 ( 2.908 -1.614 -11.995) 12.447 15.727 ( -3.173 0.280 18.793) 19.061 15.953 ( 8.898 -0.827 12.624) 15.467 16.050 ( 5.179 -1.053 16.200) 17.041 16.215 ( -1.408 3.451 13.105) 13.625 16.610 ( 10.298 -3.901 -11.706) 16.071 16.703 ( -3.787 -2.155 -16.812) 17.368 16.822 ( 7.420 0.759 -17.096) 18.652 16.903 ( 8.220 -0.266 -19.587) 21.243 17.854 ( -0.413 4.845 4.787) 6.823 18.079 ( 6.486 -3.412 -5.008) 8.876 18.159 ( 1.142 0.385 9.278) 9.356 18.318 ( -1.340 -2.189 9.416) 9.759 18.524 ( 1.016 1.549 -3.114) 3.623 18.606 ( 1.984 -0.512 -3.141) 3.750 18.779 ( -1.107 -1.190 -2.502) 2.984 18.969 ( 1.779 -4.030 -6.620) 7.952 19.354 ( -12.440 2.418 4.615) 13.487 19.458 ( -7.340 8.601 1.479) 11.404 19.924 ( 0.239 -5.713 5.384) 7.854 20.027 ( -5.818 -1.627 0.374) 6.052 20.170 ( 2.441 11.432 -8.465) 14.433 20.382 ( -2.770 -4.290 2.201) 5.561 20.498 ( 0.587 -7.922 -2.432) 8.307 20.929 ( -8.725 3.685 -12.364) 15.575 23.806 ( -1.686 -0.322 3.090) 3.535 23.868 ( 0.718 0.389 0.334) 0.882 23.902 ( -0.458 0.226 1.698) 1.773 23.972 ( -1.351 0.142 -0.667) 1.514 24.003 ( 1.596 -0.051 0.866) 1.817 24.067 ( 1.949 -0.490 1.022) 2.254 24.123 ( -0.262 -0.175 -3.613) 3.626 24.171 ( 0.294 0.540 -3.009) 3.071 24.336 ( 0.642 -0.249 0.320) 0.759 24.371 ( 0.115 0.162 -1.686) 1.698 24.547 ( 0.774 -0.098 7.879) 7.917 24.648 ( -0.421 -0.042 6.204) 6.218 24.863 ( -1.351 0.296 4.015) 4.246 24.985 ( 1.691 -1.044 -6.055) 6.373 25.026 ( -0.001 0.636 -6.759) 6.789 25.103 ( -0.012 0.146 -5.488) 5.490 25.475 ( -2.253 -0.738 -0.185) 2.378 25.512 ( -1.904 0.537 -2.273) 3.013 25.744 ( 0.422 0.133 4.133) 4.156 25.839 ( 3.294 0.900 1.756) 3.840 25.883 ( 0.348 -1.911 -1.668) 2.560 25.998 ( -0.320 0.881 -6.947) 7.010 26.048 ( -0.384 0.059 -4.093) 4.111 26.093 ( 2.548 0.142 -6.729) 7.197 26.739 ( 0.379 -0.633 4.781) 4.837 26.842 ( 0.311 0.384 -0.448) 0.667 26.972 ( -1.849 0.076 7.760) 7.977 27.125 ( -2.259 -0.481 3.707) 4.368 27.156 ( -1.561 0.442 0.499) 1.698 27.237 ( -0.422 0.328 0.168) 0.560 27.314 ( 5.926 0.008 4.970) 7.734 27.400 ( 1.484 -0.276 -0.227) 1.526 ======================= Grid point 101 (24/32) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( -0.000 -0.000 -6.030) 6.030 1.354 ( 0.000 -0.000 1.369) 1.369 1.593 ( -0.000 -0.000 10.511) 10.511 1.639 ( 0.000 0.000 -12.239) 12.239 1.698 ( -0.000 -0.000 -2.570) 2.570 1.726 ( -0.000 -0.000 6.520) 6.520 1.907 ( -0.000 -0.000 8.819) 8.819 2.013 ( -0.000 -0.000 10.747) 10.747 2.070 ( -0.000 -0.000 -3.895) 3.895 2.174 ( -0.000 -0.000 3.519) 3.519 2.197 ( -0.000 -0.000 0.070) 0.070 2.227 ( -0.000 -0.000 8.697) 8.697 2.281 ( 0.000 -0.000 0.558) 0.558 2.362 ( -0.000 -0.000 -5.278) 5.278 2.410 ( -0.000 -0.000 5.915) 5.915 2.457 ( -0.000 -0.000 -1.619) 1.619 2.485 ( -0.000 -0.000 0.266) 0.266 2.539 ( -0.000 -0.000 -0.269) 0.269 2.676 ( -0.000 -0.000 -0.113) 0.113 2.686 ( 0.000 0.000 -1.277) 1.277 2.720 ( 0.000 -0.000 0.656) 0.656 2.880 ( 0.000 0.000 3.901) 3.901 2.881 ( -0.000 -0.000 -2.905) 2.905 2.955 ( -0.000 -0.000 1.057) 1.057 3.003 ( -0.000 -0.000 4.083) 4.083 3.077 ( -0.000 -0.000 -7.941) 7.941 3.106 ( -0.000 0.000 -9.719) 9.719 3.163 ( -0.000 -0.000 -0.123) 0.123 3.235 ( -0.000 -0.000 0.504) 0.504 3.433 ( 0.000 -0.000 22.413) 22.413 3.442 ( -0.000 0.000 5.994) 5.994 3.477 ( -0.000 -0.000 -7.039) 7.039 3.612 ( -0.000 0.000 -16.438) 16.438 3.688 ( -0.000 -0.000 14.600) 14.600 4.038 ( -0.000 0.000 3.275) 3.275 4.046 ( 0.000 -0.000 10.970) 10.970 4.109 ( 0.000 0.000 5.644) 5.644 4.249 ( -0.000 -0.000 -10.550) 10.550 4.378 ( -0.000 -0.000 -0.591) 0.591 4.622 ( -0.000 0.000 7.320) 7.320 4.628 ( -0.000 -0.000 -7.614) 7.614 4.768 ( -0.000 -0.000 -0.684) 0.684 5.103 ( 0.000 0.000 -3.170) 3.170 5.177 ( -0.000 0.000 -10.083) 10.083 5.225 ( -0.000 -0.000 -0.404) 0.404 5.382 ( 0.000 -0.000 -13.793) 13.793 5.402 ( -0.000 -0.000 -19.245) 19.245 5.437 ( 0.000 0.000 7.194) 7.194 5.718 ( 0.000 -0.000 -6.359) 6.359 5.767 ( -0.000 -0.000 -1.973) 1.973 5.842 ( 0.000 -0.000 -0.549) 0.549 6.072 ( 0.000 0.000 -10.651) 10.651 6.095 ( -0.000 -0.000 -9.952) 9.952 6.117 ( -0.000 -0.000 -7.750) 7.750 6.181 ( -0.000 -0.000 -12.405) 12.405 6.387 ( -0.000 -0.000 11.671) 11.671 6.387 ( 0.000 0.000 2.510) 2.510 6.459 ( -0.000 -0.000 11.704) 11.704 6.677 ( -0.000 -0.000 2.251) 2.251 7.187 ( -0.000 -0.000 -2.118) 2.118 7.194 ( -0.000 -0.000 -4.169) 4.169 7.691 ( 0.000 -0.000 -4.106) 4.106 7.693 ( -0.000 0.000 -22.246) 22.246 7.705 ( 0.000 -0.000 -7.393) 7.393 7.846 ( -0.000 -0.000 6.596) 6.596 8.021 ( -0.000 -0.000 8.016) 8.016 8.371 ( -0.000 -0.000 10.785) 10.785 8.516 ( -0.000 -0.000 34.970) 34.970 8.683 ( -0.000 -0.000 15.642) 15.642 8.974 ( -0.000 0.000 13.455) 13.455 8.992 ( 0.000 0.000 13.793) 13.793 8.996 ( -0.000 -0.000 20.561) 20.561 9.295 ( -0.000 -0.000 -2.206) 2.206 9.460 ( -0.000 -0.000 9.025) 9.025 9.500 ( -0.000 -0.000 -6.547) 6.547 9.625 ( 0.000 0.000 2.160) 2.160 9.638 ( -0.000 -0.000 2.249) 2.249 9.652 ( -0.000 0.000 -12.098) 12.098 9.801 ( -0.000 -0.000 3.559) 3.559 9.920 ( -0.000 -0.000 -6.461) 6.461 9.953 ( -0.000 -0.000 -1.700) 1.700 9.980 ( 0.000 -0.000 -8.384) 8.384 10.211 ( -0.000 -0.000 -6.760) 6.760 10.272 ( 0.000 -0.000 -12.068) 12.068 10.314 ( -0.000 0.000 -4.028) 4.028 10.435 ( -0.000 -0.000 -10.894) 10.894 10.575 ( 0.000 -0.000 -16.496) 16.496 10.603 ( -0.000 0.000 -19.456) 19.456 10.878 ( -0.000 -0.000 1.754) 1.754 10.993 ( -0.000 -0.000 11.367) 11.367 11.054 ( -0.000 -0.000 -4.407) 4.407 11.278 ( -0.000 0.000 -1.809) 1.809 11.287 ( 0.000 -0.000 0.076) 0.076 11.306 ( -0.000 -0.000 -4.314) 4.314 11.594 ( -0.000 -0.000 12.730) 12.730 11.641 ( -0.000 -0.000 12.860) 12.860 11.768 ( -0.000 -0.000 2.446) 2.446 11.948 ( -0.000 -0.000 3.515) 3.515 11.968 ( 0.000 -0.000 1.245) 1.245 12.064 ( -0.000 -0.000 -5.855) 5.855 12.202 ( -0.000 -0.000 2.416) 2.416 12.316 ( 0.000 0.000 0.137) 0.137 12.322 ( -0.000 -0.000 -0.953) 0.953 12.450 ( 0.000 -0.000 -7.330) 7.330 13.523 ( -0.000 -0.000 9.383) 9.383 13.585 ( 0.000 -0.000 8.447) 8.447 13.885 ( -0.000 -0.000 19.124) 19.124 14.149 ( -0.000 -0.000 1.194) 1.194 14.224 ( -0.000 -0.000 0.964) 0.964 14.335 ( -0.000 -0.000 -2.628) 2.628 14.510 ( -0.000 -0.000 -12.523) 12.523 14.544 ( -0.000 -0.000 -6.764) 6.764 15.791 ( 0.000 -0.000 17.468) 17.468 15.829 ( -0.000 -0.000 15.289) 15.289 15.997 ( -0.000 -0.000 18.046) 18.046 16.307 ( -0.000 -0.000 1.381) 1.381 16.434 ( 0.000 0.000 0.608) 0.608 16.740 ( 0.000 -0.000 -18.824) 18.824 16.783 ( -0.000 0.000 -17.524) 17.524 16.793 ( -0.000 -0.000 -21.686) 21.686 17.924 ( -0.000 -0.000 -2.029) 2.029 17.962 ( 0.000 -0.000 -3.619) 3.619 18.155 ( -0.000 -0.000 12.935) 12.935 18.357 ( -0.000 -0.000 8.323) 8.323 18.442 ( 0.000 0.000 7.179) 7.179 18.624 ( -0.000 -0.000 -10.344) 10.344 18.804 ( -0.000 -0.000 -5.127) 5.127 18.915 ( -0.000 0.000 -7.097) 7.097 19.509 ( -0.000 -0.000 5.858) 5.858 19.570 ( 0.000 -0.000 3.858) 3.858 19.828 ( -0.000 -0.000 9.876) 9.876 20.192 ( 0.000 0.000 -7.586) 7.586 20.208 ( 0.000 -0.000 -7.662) 7.662 20.242 ( -0.000 -0.000 -9.994) 9.994 20.504 ( -0.000 -0.000 10.946) 10.946 21.021 ( -0.000 -0.000 -13.035) 13.035 23.821 ( -0.000 -0.000 1.677) 1.677 23.863 ( -0.000 -0.000 0.081) 0.081 23.913 ( -0.000 -0.000 3.223) 3.223 23.970 ( -0.000 0.000 1.127) 1.127 24.011 ( -0.000 0.000 -1.556) 1.556 24.032 ( 0.000 -0.000 0.796) 0.796 24.126 ( -0.000 -0.000 -3.097) 3.097 24.173 ( -0.000 -0.000 -2.896) 2.896 24.328 ( -0.000 -0.000 0.442) 0.442 24.370 ( -0.000 -0.000 -1.899) 1.899 24.539 ( -0.000 -0.000 7.557) 7.557 24.651 ( -0.000 -0.000 6.396) 6.396 24.880 ( -0.000 -0.000 5.471) 5.471 24.962 ( -0.000 -0.000 -7.348) 7.348 25.029 ( -0.000 -0.000 -6.802) 6.802 25.104 ( -0.000 -0.000 -5.664) 5.664 25.489 ( -0.000 -0.000 -0.076) 0.076 25.531 ( -0.000 -0.000 -2.074) 2.074 25.746 ( 0.000 -0.000 4.946) 4.946 25.808 ( -0.000 -0.000 1.541) 1.541 25.870 ( -0.000 -0.000 -0.784) 0.784 26.015 ( -0.000 -0.000 -9.636) 9.636 26.054 ( -0.000 -0.000 -4.900) 4.900 26.061 ( 0.000 -0.000 -4.960) 4.960 26.732 ( -0.000 -0.000 4.711) 4.711 26.839 ( -0.000 -0.000 -1.308) 1.308 26.994 ( -0.000 -0.000 8.429) 8.429 27.137 ( -0.000 -0.000 2.822) 2.822 27.194 ( -0.000 -0.000 0.461) 0.461 27.238 ( 0.000 -0.000 7.543) 7.543 27.250 ( -0.000 0.000 -0.002) 0.002 27.383 ( 0.000 -0.000 -1.051) 1.051 ======================= Grid point 129 (25/32) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 0.000 0.000 -13.068) 13.068 1.344 ( 0.000 0.000 13.068) 13.068 1.488 ( 0.000 0.000 -19.329) 19.329 1.488 ( 0.000 -0.000 19.329) 19.329 1.489 ( 0.000 0.000 -8.167) 8.167 1.489 ( 0.000 -0.000 8.167) 8.167 1.705 ( 0.000 0.000 -9.815) 9.815 1.705 ( 0.000 0.000 9.815) 9.815 1.762 ( 0.000 -0.000 -24.291) 24.291 1.762 ( 0.000 0.000 24.291) 24.291 2.206 ( 0.000 0.000 -4.505) 4.505 2.206 ( 0.000 0.000 4.505) 4.505 2.440 ( 0.000 -0.000 -6.294) 6.294 2.440 ( 0.000 0.000 6.294) 6.294 2.458 ( 0.000 -0.000 -8.531) 8.531 2.458 ( 0.000 0.000 8.531) 8.531 2.474 ( 0.000 -0.000 -4.874) 4.874 2.474 ( 0.000 -0.000 4.874) 4.874 2.539 ( 0.000 0.000 -0.662) 0.662 2.539 ( 0.000 0.000 0.662) 0.662 2.679 ( 0.000 0.000 -8.394) 8.394 2.679 ( 0.000 -0.000 8.394) 8.394 2.811 ( 0.000 0.000 -1.274) 1.274 2.811 ( 0.000 0.000 1.274) 1.274 2.929 ( 0.000 -0.000 -8.167) 8.167 2.929 ( 0.000 -0.000 8.167) 8.167 3.030 ( 0.000 -0.000 -2.310) 2.310 3.030 ( 0.000 0.000 2.310) 2.310 3.083 ( 0.000 0.000 -4.157) 4.157 3.083 ( 0.000 0.000 4.157) 4.157 3.326 ( -0.000 0.000 -21.199) 21.199 3.326 ( -0.000 0.000 21.199) 21.199 3.461 ( 0.000 -0.000 -4.837) 4.837 3.461 ( -0.000 0.000 4.837) 4.837 4.192 ( 0.000 0.000 -0.606) 0.606 4.192 ( 0.000 0.000 0.606) 0.606 4.282 ( 0.000 0.000 -2.603) 2.603 4.282 ( 0.000 -0.000 2.603) 2.603 4.473 ( 0.000 -0.000 -15.776) 15.776 4.473 ( 0.000 0.000 15.776) 15.776 4.765 ( -0.000 -0.000 -1.196) 1.196 4.765 ( 0.000 0.000 1.196) 1.196 4.999 ( 0.000 0.000 -15.554) 15.554 4.999 ( 0.000 -0.000 15.554) 15.554 5.128 ( -0.000 0.000 -19.400) 19.400 5.128 ( 0.000 0.000 19.400) 19.400 5.421 ( 0.000 0.000 -10.299) 10.299 5.421 ( 0.000 -0.000 10.299) 10.299 6.125 ( -0.000 -0.000 -20.205) 20.205 6.125 ( 0.000 -0.000 20.205) 20.205 6.272 ( 0.000 0.000 -8.679) 8.679 6.272 ( 0.000 0.000 8.679) 8.679 6.419 ( 0.000 0.000 -14.185) 14.185 6.419 ( -0.000 0.000 14.185) 14.185 6.693 ( 0.000 -0.000 -7.124) 7.124 6.693 ( 0.000 0.000 7.124) 7.124 6.972 ( 0.000 0.000 -4.189) 4.189 6.972 ( 0.000 0.000 4.189) 4.189 7.158 ( 0.000 -0.000 -9.792) 9.792 7.158 ( -0.000 0.000 9.792) 9.792 7.314 ( 0.000 -0.000 -6.599) 6.599 7.314 ( 0.000 0.000 6.599) 6.599 7.479 ( 0.000 0.000 -1.996) 1.996 7.479 ( 0.000 0.000 1.996) 1.996 8.403 ( 0.000 0.000 -14.373) 14.373 8.403 ( -0.000 0.000 14.373) 14.373 8.438 ( 0.000 0.000 -9.410) 9.410 8.438 ( -0.000 0.000 9.410) 9.410 8.617 ( 0.000 -0.000 -15.766) 15.766 8.617 ( 0.000 -0.000 15.766) 15.766 9.008 ( 0.000 0.000 -7.068) 7.068 9.008 ( 0.000 0.000 7.068) 7.068 9.077 ( 0.000 0.000 -14.416) 14.416 9.077 ( 0.000 0.000 14.416) 14.416 9.257 ( 0.000 0.000 -2.988) 2.988 9.257 ( 0.000 0.000 2.988) 2.988 9.568 ( 0.000 0.000 -11.986) 11.986 9.568 ( 0.000 -0.000 11.986) 11.986 9.624 ( 0.000 0.000 -10.948) 10.948 9.624 ( 0.000 -0.000 10.948) 10.948 9.829 ( -0.000 0.000 -5.906) 5.906 9.829 ( 0.000 0.000 5.906) 5.906 9.990 ( 0.000 0.000 -17.279) 17.279 9.990 ( -0.000 0.000 17.279) 17.279 10.239 ( 0.000 -0.000 -17.732) 17.732 10.239 ( -0.000 -0.000 17.732) 17.732 10.835 ( 0.000 0.000 -1.161) 1.161 10.835 ( 0.000 0.000 1.161) 1.161 10.942 ( -0.000 0.000 -11.964) 11.964 10.942 ( -0.000 0.000 11.964) 11.964 11.084 ( 0.000 0.000 -4.736) 4.736 11.084 ( 0.000 -0.000 4.736) 4.736 11.645 ( 0.000 0.000 -11.192) 11.192 11.645 ( 0.000 -0.000 11.192) 11.192 11.924 ( -0.000 -0.000 -2.736) 2.736 11.924 ( -0.000 0.000 2.736) 2.736 12.088 ( 0.000 0.000 -7.673) 7.673 12.088 ( -0.000 0.000 7.673) 7.673 12.137 ( -0.000 0.000 -3.152) 3.152 12.137 ( -0.000 0.000 3.152) 3.152 12.214 ( 0.000 0.000 -10.873) 10.873 12.214 ( -0.000 0.000 10.873) 10.873 12.435 ( 0.000 0.000 -0.485) 0.485 12.435 ( 0.000 0.000 0.485) 0.485 13.314 ( 0.000 0.000 -17.652) 17.652 13.314 ( 0.000 -0.000 17.652) 17.652 13.709 ( 0.000 0.000 -2.417) 2.417 13.709 ( -0.000 0.000 2.417) 2.417 14.056 ( -0.000 0.000 -20.903) 20.903 14.056 ( -0.000 0.000 20.903) 20.903 14.196 ( 0.000 0.000 -20.729) 20.729 14.196 ( 0.000 0.000 20.729) 20.729 16.147 ( 0.000 0.000 -17.808) 17.808 16.147 ( -0.000 -0.000 17.808) 17.808 16.764 ( 0.000 -0.000 -22.727) 22.727 16.764 ( -0.000 0.000 22.727) 22.727 16.792 ( -0.000 0.000 -4.002) 4.002 16.792 ( -0.000 0.000 4.002) 4.002 16.876 ( -0.000 0.000 -22.017) 22.017 16.876 ( 0.000 -0.000 22.017) 22.017 18.352 ( 0.000 0.000 -9.279) 9.279 18.352 ( 0.000 -0.000 9.279) 9.279 18.432 ( 0.000 0.000 -7.671) 7.671 18.432 ( 0.000 -0.000 7.671) 7.671 18.437 ( 0.000 0.000 -8.699) 8.699 18.437 ( 0.000 0.000 8.699) 8.699 18.791 ( 0.000 0.000 -5.971) 5.971 18.791 ( -0.000 0.000 5.971) 5.971 18.860 ( 0.000 -0.000 -5.406) 5.406 18.860 ( 0.000 -0.000 5.406) 5.406 19.956 ( -0.000 0.000 -12.136) 12.136 19.956 ( 0.000 0.000 12.136) 12.136 19.975 ( -0.000 0.000 -11.939) 11.939 19.975 ( 0.000 0.000 11.939) 11.939 20.317 ( -0.000 0.000 -9.288) 9.288 20.317 ( 0.000 0.000 9.288) 9.288 23.893 ( 0.000 0.000 -0.299) 0.299 23.893 ( 0.000 0.000 0.299) 0.299 23.913 ( 0.000 0.000 -0.072) 0.072 23.913 ( 0.000 0.000 0.072) 0.072 24.029 ( -0.000 -0.000 -1.374) 1.374 24.029 ( 0.000 0.000 1.374) 1.374 24.250 ( 0.000 0.000 -2.342) 2.342 24.250 ( 0.000 0.000 2.342) 2.342 24.321 ( 0.000 0.000 -0.293) 0.293 24.321 ( 0.000 0.000 0.293) 0.293 24.674 ( 0.000 -0.000 -0.345) 0.345 24.674 ( 0.000 -0.000 0.345) 0.345 24.934 ( 0.000 0.000 -5.138) 5.138 24.934 ( 0.000 0.000 5.138) 5.138 25.016 ( 0.000 -0.000 -6.038) 6.038 25.016 ( 0.000 -0.000 6.038) 6.038 25.294 ( 0.000 0.000 -1.312) 1.312 25.294 ( 0.000 -0.000 1.312) 1.312 25.905 ( -0.000 0.000 -0.079) 0.079 25.905 ( 0.000 0.000 0.079) 0.079 25.915 ( 0.000 0.000 -5.153) 5.153 25.915 ( 0.000 -0.000 5.153) 5.153 26.130 ( 0.000 0.000 -0.134) 0.134 26.130 ( 0.000 -0.000 0.134) 0.134 26.838 ( -0.000 0.000 -4.387) 4.387 26.838 ( 0.000 0.000 4.387) 4.387 27.027 ( 0.000 -0.000 -6.313) 6.313 27.027 ( 0.000 0.000 6.313) 6.313 27.132 ( -0.000 -0.000 -5.235) 5.235 27.132 ( -0.000 0.000 5.235) 5.235 27.556 ( 0.000 0.000 -4.797) 4.797 27.556 ( 0.000 0.000 4.797) 4.797 ======================= Grid point 131 (26/32) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( -1.132 0.352 -6.095) 6.210 1.393 ( -1.132 0.352 6.095) 6.210 1.433 ( 3.477 0.809 -7.026) 7.881 1.433 ( 3.477 0.809 7.026) 7.881 1.592 ( 3.266 2.006 -11.114) 11.757 1.592 ( 3.266 2.006 11.114) 11.757 1.793 ( 7.256 4.375 -11.251) 14.084 1.793 ( 7.256 4.375 11.251) 14.084 1.871 ( 11.109 6.339 -10.501) 16.549 1.871 ( 11.109 6.339 10.501) 16.549 2.190 ( -1.165 -0.889 -6.248) 6.417 2.190 ( -1.165 -0.889 6.248) 6.417 2.400 ( -2.882 -1.053 -4.596) 5.526 2.400 ( -2.882 -1.053 4.596) 5.526 2.449 ( -0.574 -0.261 -5.064) 5.103 2.449 ( -0.574 -0.261 5.064) 5.103 2.516 ( 1.047 -0.215 -1.221) 1.623 2.516 ( 1.047 -0.215 1.221) 1.623 2.577 ( 3.448 2.258 -8.756) 9.678 2.577 ( 3.448 2.258 8.756) 9.678 2.702 ( 1.381 0.820 -7.249) 7.425 2.702 ( 1.381 0.820 7.249) 7.425 2.809 ( 2.438 1.424 -7.025) 7.571 2.809 ( 2.438 1.424 7.025) 7.571 2.922 ( -0.671 -0.382 -6.297) 6.344 2.922 ( -0.671 -0.382 6.297) 6.344 3.102 ( 1.677 1.225 -4.142) 4.634 3.102 ( 1.677 1.225 4.142) 4.634 3.119 ( 6.861 3.735 -10.892) 13.403 3.119 ( 6.861 3.735 10.892) 13.403 3.289 ( -1.047 -0.612 -14.257) 14.309 3.289 ( -1.047 -0.612 14.257) 14.309 3.562 ( 7.267 4.193 -4.499) 9.520 3.562 ( 7.267 4.193 4.499) 9.520 4.171 ( -1.461 -0.827 -3.540) 3.919 4.171 ( -1.461 -0.827 3.540) 3.919 4.262 ( -2.218 -1.426 -2.079) 3.358 4.262 ( -2.218 -1.426 2.079) 3.358 4.467 ( -0.732 -0.309 -17.982) 17.999 4.467 ( -0.732 -0.309 17.982) 17.999 4.786 ( 1.454 0.873 -6.702) 6.913 4.786 ( 1.454 0.873 6.702) 6.913 5.002 ( 0.499 0.204 -10.766) 10.779 5.002 ( 0.499 0.204 10.766) 10.779 5.167 ( 4.275 2.597 -14.651) 15.481 5.167 ( 4.275 2.597 14.651) 15.481 5.422 ( -0.444 -0.316 -7.732) 7.751 5.422 ( -0.444 -0.316 7.732) 7.751 5.842 ( -15.984 -9.248 -18.716) 26.293 5.842 ( -15.984 -9.248 18.716) 26.293 6.161 ( -14.834 -8.633 -4.173) 17.663 6.161 ( -14.834 -8.633 4.173) 17.663 6.488 ( 0.871 0.417 -20.320) 20.343 6.488 ( 0.871 0.417 20.320) 20.343 6.700 ( 0.442 0.902 -10.589) 10.637 6.700 ( 0.442 0.902 10.589) 10.637 6.793 ( -11.844 -7.327 -6.768) 15.484 6.793 ( -11.844 -7.327 6.768) 15.484 7.093 ( -7.650 -4.008 -6.200) 10.631 7.093 ( -7.650 -4.008 6.200) 10.631 7.292 ( -0.466 -1.099 -8.734) 8.815 7.292 ( -0.466 -1.099 8.734) 8.815 7.505 ( 2.636 1.932 -3.665) 4.911 7.505 ( 2.636 1.932 3.665) 4.911 8.254 ( -8.669 -4.758 -2.322) 10.159 8.254 ( -8.669 -4.758 2.322) 10.159 8.538 ( 9.382 5.015 -11.612) 15.749 8.538 ( 9.382 5.015 11.612) 15.749 8.804 ( 5.928 3.441 -6.659) 9.557 8.804 ( 5.928 3.441 6.659) 9.557 8.968 ( 4.376 2.728 -10.408) 11.616 8.968 ( 4.376 2.728 10.408) 11.616 9.190 ( 3.134 1.947 -3.165) 4.861 9.190 ( 3.134 1.947 3.165) 4.861 9.308 ( 6.450 3.482 -4.917) 8.827 9.308 ( 6.450 3.482 4.917) 8.827 9.582 ( 1.040 0.455 -9.160) 9.230 9.582 ( 1.040 0.455 9.160) 9.230 9.659 ( 4.009 2.642 -6.761) 8.293 9.659 ( 4.009 2.642 6.761) 8.293 9.852 ( 1.913 0.942 -7.320) 7.624 9.852 ( 1.913 0.942 7.320) 7.624 9.992 ( 0.532 0.339 -16.045) 16.058 9.992 ( 0.532 0.339 16.045) 16.058 10.210 ( -2.439 -1.407 -15.805) 16.054 10.210 ( -2.439 -1.407 15.805) 16.054 10.832 ( -1.817 -1.223 -3.662) 4.267 10.832 ( -1.817 -1.223 3.662) 4.267 10.939 ( 1.464 1.153 -1.819) 2.604 10.939 ( 1.464 1.153 1.819) 2.604 11.130 ( 2.732 1.428 -8.511) 9.052 11.130 ( 2.732 1.428 8.511) 9.052 11.538 ( -9.238 -5.356 -6.802) 12.661 11.538 ( -9.238 -5.356 6.802) 12.661 11.880 ( -4.688 -2.647 -3.219) 6.272 11.880 ( -4.688 -2.647 3.219) 6.272 12.008 ( -3.308 -2.067 -0.627) 3.951 12.008 ( -3.308 -2.067 0.627) 3.951 12.111 ( -3.399 -1.675 -10.531) 11.192 12.111 ( -3.399 -1.675 10.531) 11.192 12.221 ( 0.047 -0.090 -9.559) 9.559 12.221 ( 0.047 -0.090 9.559) 9.559 12.406 ( -1.531 -0.923 -4.602) 4.937 12.406 ( -1.531 -0.923 4.602) 4.937 13.392 ( 6.228 3.598 -17.845) 19.240 13.392 ( 6.228 3.598 17.845) 19.240 13.825 ( 9.064 5.250 -0.529) 10.489 13.825 ( 9.064 5.250 0.529) 10.489 14.098 ( 3.650 2.081 -19.781) 20.222 14.098 ( 3.650 2.081 19.781) 20.222 14.247 ( 4.365 2.532 -18.580) 19.253 14.247 ( 4.365 2.532 18.580) 19.253 16.109 ( -3.055 -1.760 -16.421) 16.796 16.109 ( -3.055 -1.760 16.421) 16.796 16.660 ( -9.610 -5.484 -3.840) 11.712 16.660 ( -9.610 -5.484 3.840) 11.712 16.709 ( -5.518 -3.282 -18.797) 19.864 16.709 ( -5.518 -3.282 18.797) 19.864 16.822 ( -5.347 -3.065 -18.266) 19.277 16.822 ( -5.347 -3.065 18.266) 19.277 18.224 ( -9.158 -5.631 -7.677) 13.211 18.224 ( -9.158 -5.631 7.677) 13.211 18.415 ( -3.649 0.146 -7.187) 8.061 18.415 ( -3.649 0.146 7.187) 8.061 18.462 ( 2.808 -0.126 -7.860) 8.347 18.462 ( 2.808 -0.126 7.860) 8.347 18.822 ( 2.717 0.784 -4.685) 5.472 18.822 ( 2.717 0.784 4.685) 5.472 18.984 ( 10.652 6.823 -2.202) 12.840 18.984 ( 10.652 6.823 2.202) 12.840 19.984 ( 0.517 0.074 -11.209) 11.221 19.984 ( 0.517 0.074 11.209) 11.221 20.079 ( 9.067 5.429 -11.482) 15.605 20.079 ( 9.067 5.429 11.482) 15.605 20.383 ( 6.205 3.569 -9.218) 11.671 20.383 ( 6.205 3.569 9.218) 11.671 23.875 ( -1.304 -0.741 -1.688) 2.258 23.875 ( -1.304 -0.741 1.688) 2.258 23.913 ( 0.225 0.115 -0.619) 0.668 23.913 ( 0.225 0.115 0.619) 0.668 24.048 ( 1.298 0.755 -0.365) 1.545 24.048 ( 1.298 0.755 0.365) 1.545 24.191 ( -3.758 -2.174 -2.191) 4.863 24.191 ( -3.758 -2.174 2.191) 4.863 24.347 ( 0.999 0.577 -0.409) 1.224 24.347 ( 0.999 0.577 0.409) 1.224 24.683 ( 0.621 0.361 -1.254) 1.445 24.683 ( 0.621 0.361 1.254) 1.445 24.909 ( -1.554 -0.899 -5.965) 6.230 24.909 ( -1.554 -0.899 5.965) 6.230 25.018 ( -0.120 -0.069 -4.448) 4.451 25.018 ( -0.120 -0.069 4.448) 4.451 25.349 ( 4.344 2.508 -0.525) 5.043 25.349 ( 4.344 2.508 0.525) 5.043 25.872 ( -1.964 -1.130 -3.105) 3.844 25.872 ( -1.964 -1.130 3.105) 3.844 25.926 ( 0.059 0.029 -2.117) 2.118 25.926 ( 0.059 0.029 2.117) 2.118 26.101 ( -2.495 -1.439 -1.895) 3.448 26.101 ( -2.495 -1.439 1.895) 3.448 26.832 ( -0.514 -0.300 -3.898) 3.943 26.832 ( -0.514 -0.300 3.898) 3.943 27.038 ( 0.951 0.559 -6.029) 6.129 27.038 ( 0.951 0.559 6.029) 6.129 27.149 ( 1.499 0.858 -4.674) 4.983 27.149 ( 1.499 0.858 4.674) 4.983 27.519 ( -3.267 -1.886 -3.263) 4.988 27.519 ( -3.267 -1.886 3.263) 4.988 ======================= Grid point 133 (27/32) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -1.830 -0.468 -9.062) 9.257 1.353 ( -1.830 -0.468 9.062) 9.257 1.504 ( 2.276 0.441 -5.295) 5.780 1.504 ( 2.276 0.441 5.295) 5.780 1.672 ( 4.471 2.809 -7.546) 9.210 1.672 ( 4.471 2.809 7.546) 9.210 1.958 ( 6.132 3.747 -10.206) 12.482 1.958 ( 6.132 3.747 10.206) 12.482 2.104 ( 6.217 4.068 -3.280) 8.122 2.104 ( 6.217 4.068 3.280) 8.122 2.183 ( 3.445 0.552 -8.031) 8.756 2.183 ( 3.445 0.552 8.031) 8.756 2.340 ( -2.807 -0.456 -5.902) 6.551 2.340 ( -2.807 -0.456 5.902) 6.551 2.434 ( -1.104 -0.715 -4.877) 5.051 2.434 ( -1.104 -0.715 4.877) 5.051 2.495 ( -1.399 -0.973 -3.074) 3.514 2.495 ( -1.399 -0.973 3.074) 3.514 2.651 ( 2.530 1.229 -6.624) 7.197 2.651 ( 2.530 1.229 6.624) 7.197 2.714 ( 0.503 0.458 -5.582) 5.624 2.714 ( 0.503 0.458 5.582) 5.624 2.871 ( -0.315 -0.314 -5.466) 5.484 2.871 ( -0.315 -0.314 5.466) 5.484 2.982 ( 7.904 4.225 -6.167) 10.879 2.982 ( 7.904 4.225 6.167) 10.879 3.129 ( 0.109 0.971 -10.887) 10.930 3.129 ( 0.109 0.971 10.887) 10.930 3.246 ( 3.534 1.546 -4.311) 5.785 3.246 ( 3.534 1.546 4.311) 5.785 3.314 ( 2.536 1.713 -4.917) 5.792 3.314 ( 2.536 1.713 4.917) 5.792 3.748 ( 9.916 5.767 -6.065) 12.976 3.748 ( 9.916 5.767 6.065) 12.976 4.126 ( -1.707 -2.219 -2.369) 3.667 4.126 ( -1.707 -2.219 2.369) 3.667 4.229 ( 0.234 0.475 -4.966) 4.994 4.229 ( 0.234 0.475 4.966) 4.994 4.436 ( -2.750 -1.188 -12.931) 13.274 4.436 ( -2.750 -1.188 12.931) 13.274 4.806 ( 0.238 0.899 -4.755) 4.845 4.806 ( 0.238 0.899 4.755) 4.845 5.040 ( 3.796 0.993 -5.737) 6.950 5.040 ( 3.796 0.993 5.737) 6.950 5.269 ( -0.403 2.822 -6.503) 7.100 5.269 ( -0.403 2.822 6.503) 7.100 5.376 ( -2.250 -3.368 -2.850) 4.953 5.376 ( -2.250 -3.368 2.850) 4.953 5.592 ( -5.268 -3.704 -9.938) 11.842 5.592 ( -5.268 -3.704 9.938) 11.842 5.827 ( -12.163 -6.755 -4.606) 14.656 5.827 ( -12.163 -6.755 4.606) 14.656 6.294 ( -13.905 -10.331 -4.130) 17.808 6.294 ( -13.905 -10.331 4.130) 17.808 6.502 ( -14.119 -3.895 -6.371) 15.972 6.502 ( -14.119 -3.895 6.371) 15.972 6.754 ( 1.993 -0.177 -16.047) 16.171 6.754 ( 1.993 -0.177 16.047) 16.171 7.037 ( 2.203 1.003 -14.276) 14.480 7.037 ( 2.203 1.003 14.276) 14.480 7.241 ( -2.995 -2.999 -19.203) 19.665 7.241 ( -2.995 -2.999 19.203) 19.665 7.559 ( 1.368 1.739 -3.556) 4.188 7.559 ( 1.368 1.739 3.556) 4.188 8.136 ( -3.241 -1.224 -2.932) 4.539 8.136 ( -3.241 -1.224 2.932) 4.539 8.696 ( 6.382 -0.513 -13.226) 14.694 8.696 ( 6.382 -0.513 13.226) 14.694 8.833 ( -1.190 4.339 -10.543) 11.463 8.833 ( -1.190 4.339 10.543) 11.463 9.112 ( 3.575 -0.343 -9.654) 10.301 9.112 ( 3.575 -0.343 9.654) 10.301 9.254 ( 4.912 3.457 -9.195) 10.983 9.254 ( 4.912 3.457 9.195) 10.983 9.457 ( 5.220 3.132 -7.108) 9.359 9.457 ( 5.220 3.132 7.108) 9.359 9.625 ( 3.650 2.197 -8.307) 9.336 9.625 ( 3.650 2.197 8.307) 9.336 9.744 ( 1.660 1.798 -11.985) 12.232 9.744 ( 1.660 1.798 11.985) 12.232 9.916 ( 3.219 1.606 -4.771) 5.975 9.916 ( 3.219 1.606 4.771) 5.975 10.053 ( 6.525 3.435 -12.378) 14.408 10.053 ( 6.525 3.435 12.378) 14.408 10.155 ( -1.371 -1.055 -8.895) 9.062 10.155 ( -1.371 -1.055 8.895) 9.062 10.731 ( -8.254 -4.869 -3.792) 10.306 10.731 ( -8.254 -4.869 3.792) 10.306 10.974 ( -1.015 0.851 -5.264) 5.428 10.974 ( -1.015 0.851 5.264) 5.428 11.144 ( 0.118 -1.459 -5.286) 5.485 11.144 ( 0.118 -1.459 5.286) 5.485 11.362 ( -4.607 -2.674 -0.637) 5.364 11.362 ( -4.607 -2.674 0.637) 5.364 11.785 ( -3.085 -1.037 -2.813) 4.302 11.785 ( -3.085 -1.037 2.813) 4.302 11.969 ( -1.055 -2.303 -6.560) 7.032 11.969 ( -1.055 -2.303 6.560) 7.032 12.018 ( -4.453 -0.903 -7.236) 8.544 12.018 ( -4.453 -0.903 7.236) 8.544 12.227 ( 0.552 0.146 -7.146) 7.169 12.227 ( 0.552 0.146 7.146) 7.169 12.377 ( -1.185 -0.894 -4.467) 4.707 12.377 ( -1.185 -0.894 4.467) 4.707 13.536 ( 6.321 3.661 -13.813) 15.625 13.536 ( 6.321 3.661 13.813) 15.625 14.012 ( 7.187 4.338 -5.115) 9.830 14.012 ( 7.187 4.338 5.115) 9.830 14.179 ( 3.154 1.550 -14.671) 15.086 14.179 ( 3.154 1.550 14.671) 15.086 14.350 ( 4.417 2.636 -13.188) 14.156 14.350 ( 4.417 2.636 13.188) 14.156 16.054 ( -1.433 -0.782 -12.817) 12.921 16.054 ( -1.433 -0.782 12.817) 12.921 16.453 ( -8.510 -4.635 -6.553) 11.698 16.453 ( -8.510 -4.635 6.553) 11.698 16.564 ( -6.897 -4.672 -14.870) 17.044 16.564 ( -6.897 -4.672 14.870) 17.044 16.684 ( -6.287 -3.290 -13.411) 15.173 16.684 ( -6.287 -3.290 13.411) 15.173 18.047 ( -6.074 -3.831 -8.652) 11.244 18.047 ( -6.074 -3.831 8.652) 11.244 18.337 ( -4.235 -0.840 -8.766) 9.771 18.337 ( -4.235 -0.840 8.766) 9.771 18.512 ( 2.548 0.617 -9.154) 9.522 18.512 ( 2.548 0.617 9.154) 9.522 18.872 ( 2.564 0.049 -5.971) 6.499 18.872 ( 2.564 0.049 5.971) 6.499 19.239 ( 10.297 7.285 -3.538) 13.100 19.239 ( 10.297 7.285 3.538) 13.100 19.957 ( -2.284 -1.864 -8.454) 8.953 19.957 ( -2.284 -1.864 8.454) 8.953 20.273 ( 7.432 4.590 -12.359) 15.135 20.273 ( 7.432 4.590 12.359) 15.135 20.541 ( 7.071 4.023 -10.352) 13.166 20.541 ( 7.071 4.023 10.352) 13.166 23.856 ( -0.380 -0.160 -2.265) 2.302 23.856 ( -0.380 -0.160 2.265) 2.302 23.924 ( 0.858 0.404 -1.567) 1.832 23.924 ( 0.858 0.404 1.567) 1.832 24.064 ( -0.329 -0.083 -1.899) 1.929 24.064 ( -0.329 -0.083 1.899) 1.929 24.125 ( -1.807 -1.126 -2.130) 3.012 24.125 ( -1.807 -1.126 2.130) 3.012 24.352 ( -0.254 -0.149 -0.677) 0.738 24.352 ( -0.254 -0.149 0.677) 0.738 24.689 ( -0.090 -0.031 -3.251) 3.253 24.689 ( -0.090 -0.031 3.251) 3.253 24.893 ( 0.097 0.045 -4.544) 4.546 24.893 ( 0.097 0.045 4.544) 4.546 25.009 ( -0.588 -0.337 -4.006) 4.063 25.009 ( -0.588 -0.337 4.006) 4.063 25.441 ( 3.678 2.121 -0.669) 4.298 25.441 ( 3.678 2.121 0.669) 4.298 25.834 ( -1.410 -0.788 -3.687) 4.025 25.834 ( -1.410 -0.788 3.687) 4.025 25.916 ( -0.873 -0.546 -1.962) 2.216 25.916 ( -0.873 -0.546 1.962) 2.216 26.043 ( -2.435 -1.386 -2.153) 3.534 26.043 ( -2.435 -1.386 2.153) 3.534 26.821 ( -0.465 -0.289 -2.933) 2.984 26.821 ( -0.465 -0.289 2.933) 2.984 27.063 ( 1.153 0.739 -4.978) 5.163 27.063 ( 1.153 0.739 4.978) 5.163 27.189 ( 2.202 1.203 -3.406) 4.231 27.189 ( 2.202 1.203 3.406) 4.231 27.435 ( -4.068 -2.335 -0.363) 4.704 27.435 ( -4.068 -2.335 0.363) 4.704 ======================= Grid point 135 (28/32) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 0.000 0.000 -7.480) 7.480 1.336 ( 0.000 0.000 7.480) 7.480 1.522 ( 0.000 0.000 -5.255) 5.255 1.522 ( 0.000 0.000 5.255) 5.255 1.737 ( 0.000 0.000 -3.428) 3.428 1.737 ( 0.000 0.000 3.428) 3.428 2.007 ( 0.000 0.000 -6.525) 6.525 2.007 ( 0.000 0.000 6.525) 6.525 2.150 ( 0.000 -0.000 -2.873) 2.873 2.150 ( 0.000 0.000 2.873) 2.873 2.251 ( 0.000 0.000 -3.449) 3.449 2.251 ( 0.000 0.000 3.449) 3.449 2.334 ( 0.000 0.000 -0.463) 0.463 2.334 ( 0.000 -0.000 0.463) 0.463 2.401 ( 0.000 -0.000 -0.937) 0.937 2.401 ( -0.000 0.000 0.937) 0.937 2.484 ( 0.000 0.000 -1.581) 1.581 2.484 ( 0.000 0.000 1.581) 1.581 2.669 ( 0.000 -0.000 -4.409) 4.409 2.669 ( 0.000 0.000 4.409) 4.409 2.727 ( 0.000 0.000 -4.396) 4.396 2.727 ( 0.000 0.000 4.396) 4.396 2.865 ( 0.000 0.000 -2.674) 2.674 2.865 ( 0.000 0.000 2.674) 2.674 3.067 ( 0.000 0.000 -1.055) 1.055 3.067 ( 0.000 0.000 1.055) 1.055 3.168 ( 0.000 0.000 -8.011) 8.011 3.168 ( 0.000 0.000 8.011) 8.011 3.248 ( 0.000 0.000 -1.749) 1.749 3.248 ( 0.000 0.000 1.749) 1.749 3.348 ( 0.000 0.000 -6.432) 6.432 3.348 ( 0.000 0.000 6.432) 6.432 3.873 ( 0.000 0.000 -8.991) 8.991 3.873 ( 0.000 -0.000 8.991) 8.991 4.121 ( 0.000 0.000 -7.668) 7.668 4.121 ( 0.000 0.000 7.668) 7.668 4.267 ( 0.000 0.000 -2.452) 2.452 4.267 ( 0.000 0.000 2.452) 2.452 4.372 ( 0.000 0.000 -6.303) 6.303 4.372 ( 0.000 0.000 6.303) 6.303 4.824 ( 0.000 0.000 -0.554) 0.554 4.824 ( 0.000 0.000 0.554) 0.554 5.087 ( 0.000 0.000 -9.087) 9.087 5.087 ( 0.000 0.000 9.087) 9.087 5.215 ( 0.000 0.000 -2.717) 2.717 5.215 ( 0.000 0.000 2.717) 2.717 5.304 ( 0.000 -0.000 -5.508) 5.508 5.304 ( 0.000 0.000 5.508) 5.508 5.608 ( 0.000 0.000 -5.191) 5.191 5.608 ( 0.000 0.000 5.191) 5.191 5.714 ( 0.000 0.000 -4.030) 4.030 5.714 ( 0.000 0.000 4.030) 4.030 6.091 ( 0.000 0.000 -0.970) 0.970 6.091 ( 0.000 0.000 0.970) 0.970 6.343 ( 0.000 0.000 -3.927) 3.927 6.343 ( 0.000 0.000 3.927) 3.927 6.767 ( 0.000 0.000 -4.418) 4.418 6.767 ( 0.000 0.000 4.418) 4.418 7.087 ( 0.000 0.000 -26.929) 26.929 7.087 ( 0.000 0.000 26.929) 26.929 7.182 ( 0.000 0.000 -15.107) 15.107 7.182 ( 0.000 0.000 15.107) 15.107 7.578 ( 0.000 0.000 -0.266) 0.266 7.578 ( 0.000 0.000 0.266) 0.266 8.107 ( 0.000 0.000 -0.733) 0.733 8.107 ( 0.000 0.000 0.733) 0.733 8.734 ( 0.000 0.000 -11.494) 11.494 8.734 ( 0.000 0.000 11.494) 11.494 8.859 ( 0.000 0.000 -7.338) 7.338 8.859 ( 0.000 0.000 7.338) 7.338 9.118 ( 0.000 0.000 -5.495) 5.495 9.118 ( 0.000 0.000 5.495) 5.495 9.326 ( 0.000 0.000 -4.219) 4.219 9.326 ( 0.000 0.000 4.219) 4.219 9.501 ( 0.000 0.000 -11.472) 11.472 9.501 ( 0.000 0.000 11.472) 11.472 9.682 ( 0.000 0.000 -11.493) 11.493 9.682 ( 0.000 0.000 11.493) 11.493 9.777 ( -0.000 0.000 -0.518) 0.518 9.777 ( 0.000 -0.000 0.518) 0.518 9.939 ( 0.000 0.000 -3.594) 3.594 9.939 ( 0.000 0.000 3.594) 3.594 10.081 ( 0.000 0.000 -6.649) 6.649 10.081 ( 0.000 0.000 6.649) 6.649 10.269 ( 0.000 0.000 -4.139) 4.139 10.269 ( 0.000 0.000 4.139) 4.139 10.545 ( 0.000 0.000 -2.240) 2.240 10.545 ( 0.000 0.000 2.240) 2.240 10.952 ( 0.000 0.000 -0.451) 0.451 10.952 ( 0.000 0.000 0.451) 0.451 11.150 ( 0.000 0.000 -1.879) 1.879 11.150 ( 0.000 0.000 1.879) 1.879 11.323 ( 0.000 0.000 -2.657) 2.657 11.323 ( 0.000 0.000 2.657) 2.657 11.764 ( 0.000 0.000 -1.890) 1.890 11.764 ( 0.000 0.000 1.890) 1.890 11.930 ( 0.000 0.000 -0.710) 0.710 11.930 ( 0.000 0.000 0.710) 0.710 11.989 ( 0.000 0.000 -4.133) 4.133 11.989 ( 0.000 0.000 4.133) 4.133 12.233 ( 0.000 0.000 -4.435) 4.435 12.233 ( 0.000 0.000 4.435) 4.435 12.361 ( 0.000 0.000 -3.216) 3.216 12.361 ( 0.000 0.000 3.216) 3.216 13.613 ( 0.000 0.000 -8.239) 8.239 13.613 ( 0.000 0.000 8.239) 8.239 14.098 ( 0.000 0.000 -3.255) 3.255 14.098 ( 0.000 0.000 3.255) 3.255 14.207 ( 0.000 0.000 -1.716) 1.716 14.207 ( 0.000 0.000 1.716) 1.716 14.403 ( 0.000 0.000 -9.418) 9.418 14.403 ( 0.000 0.000 9.418) 9.418 16.046 ( 0.000 0.000 -10.905) 10.905 16.046 ( 0.000 0.000 10.905) 10.905 16.356 ( 0.000 0.000 -10.584) 10.584 16.356 ( 0.000 0.000 10.584) 10.584 16.469 ( 0.000 0.000 -8.401) 8.401 16.469 ( 0.000 0.000 8.401) 8.401 16.613 ( 0.000 0.000 -10.466) 10.466 16.613 ( 0.000 0.000 10.466) 10.466 17.980 ( 0.000 0.000 -9.298) 9.298 17.980 ( 0.000 0.000 9.298) 9.298 18.297 ( 0.000 0.000 -8.599) 8.599 18.297 ( 0.000 0.000 8.599) 8.599 18.538 ( 0.000 0.000 -8.524) 8.524 18.538 ( 0.000 0.000 8.524) 8.524 18.894 ( 0.000 0.000 -6.994) 6.994 18.894 ( 0.000 0.000 6.994) 6.994 19.369 ( 0.000 0.000 -0.788) 0.788 19.369 ( 0.000 0.000 0.788) 0.788 19.918 ( 0.000 0.000 -0.393) 0.393 19.918 ( 0.000 -0.000 0.393) 0.393 20.359 ( 0.000 0.000 -13.151) 13.151 20.359 ( 0.000 0.000 13.151) 13.151 20.624 ( 0.000 0.000 -11.197) 11.197 20.624 ( 0.000 0.000 11.197) 11.197 23.854 ( 0.000 0.000 -1.696) 1.696 23.854 ( 0.000 0.000 1.696) 1.696 23.938 ( 0.000 0.000 -2.203) 2.203 23.938 ( 0.000 0.000 2.203) 2.203 24.049 ( 0.000 0.000 -2.820) 2.820 24.049 ( 0.000 0.000 2.820) 2.820 24.113 ( 0.000 0.000 -1.978) 1.978 24.113 ( 0.000 0.000 1.978) 1.978 24.347 ( 0.000 0.000 -0.749) 0.749 24.347 ( 0.000 0.000 0.749) 0.749 24.686 ( 0.000 0.000 -4.412) 4.412 24.686 ( 0.000 0.000 4.412) 4.412 24.898 ( 0.000 0.000 -3.658) 3.658 24.898 ( 0.000 0.000 3.658) 3.658 25.000 ( 0.000 0.000 -4.585) 4.585 25.000 ( 0.000 0.000 4.585) 4.585 25.484 ( 0.000 0.000 -0.135) 0.135 25.484 ( 0.000 0.000 0.135) 0.135 25.818 ( 0.000 0.000 -3.387) 3.387 25.818 ( 0.000 0.000 3.387) 3.387 25.902 ( 0.000 0.000 -0.956) 0.956 25.902 ( 0.000 0.000 0.956) 0.956 26.015 ( 0.000 0.000 -1.402) 1.402 26.015 ( 0.000 0.000 1.402) 1.402 26.815 ( 0.000 0.000 -2.395) 2.395 26.815 ( 0.000 0.000 2.395) 2.395 27.077 ( 0.000 0.000 -4.210) 4.210 27.077 ( 0.000 0.000 4.210) 4.210 27.222 ( 0.000 0.000 -1.872) 1.872 27.222 ( 0.000 0.000 1.872) 1.872 27.381 ( 0.000 0.000 -2.176) 2.176 27.381 ( 0.000 -0.000 2.176) 2.176 ======================= Grid point 145 (29/32) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( -0.968 -2.707 -11.249) 11.610 1.354 ( -0.968 -2.707 11.249) 11.610 1.505 ( 1.558 4.272 -5.536) 7.164 1.505 ( 1.558 4.272 5.536) 7.164 1.644 ( 2.326 3.708 -9.716) 10.656 1.644 ( 2.326 3.708 9.716) 10.656 1.923 ( 5.197 8.511 -10.595) 14.550 1.923 ( 5.197 8.511 10.595) 14.550 2.048 ( 5.402 8.805 -2.281) 10.579 2.048 ( 5.402 8.805 2.281) 10.579 2.179 ( -0.366 1.632 -7.797) 7.975 2.179 ( -0.366 1.632 7.797) 7.975 2.345 ( -0.872 -3.712 -5.129) 6.391 2.345 ( -0.872 -3.712 5.129) 6.391 2.449 ( -0.555 -1.556 -4.708) 4.989 2.449 ( -0.555 -1.556 4.708) 4.989 2.507 ( -0.709 0.141 -3.290) 3.368 2.507 ( -0.709 0.141 3.290) 3.368 2.636 ( 1.775 3.319 -7.422) 8.322 2.636 ( 1.775 3.319 7.422) 8.322 2.720 ( 0.888 1.252 -5.699) 5.902 2.720 ( 0.888 1.252 5.699) 5.902 2.861 ( 0.509 1.023 -6.288) 6.391 2.861 ( 0.509 1.023 6.288) 6.391 2.935 ( 2.734 5.038 -5.618) 8.026 2.935 ( 2.734 5.038 5.618) 8.026 3.131 ( 1.481 1.119 -6.404) 6.668 3.131 ( 1.481 1.119 6.404) 6.668 3.214 ( 1.786 4.054 -5.956) 7.423 3.214 ( 1.786 4.054 5.956) 7.423 3.306 ( 2.208 3.604 -7.633) 8.725 3.306 ( 2.208 3.604 7.633) 8.725 3.693 ( 5.608 9.704 -6.338) 12.876 3.693 ( 5.608 9.704 6.338) 12.876 4.143 ( -1.775 -2.013 -6.695) 7.213 4.143 ( -1.775 -2.013 6.695) 7.213 4.230 ( -0.928 -1.339 -5.213) 5.461 4.230 ( -0.928 -1.339 5.213) 5.461 4.447 ( -0.539 -1.780 -14.667) 14.784 4.447 ( -0.539 -1.780 14.667) 14.784 4.796 ( 0.297 -0.470 -7.011) 7.033 4.796 ( 0.297 -0.470 7.011) 7.033 5.002 ( -0.443 0.762 -10.332) 10.369 5.002 ( -0.443 0.762 10.332) 10.369 5.258 ( 2.983 2.320 -6.999) 7.954 5.258 ( 2.983 2.320 6.999) 7.954 5.414 ( -0.060 1.664 -1.883) 2.514 5.414 ( -0.060 1.664 1.883) 2.514 5.639 ( -5.324 -8.596 -10.744) 14.754 5.639 ( -5.324 -8.596 10.744) 14.754 5.918 ( -8.346 -14.557 -1.826) 16.879 5.918 ( -8.346 -14.557 1.826) 16.879 6.330 ( -11.176 -17.239 -2.994) 20.761 6.330 ( -11.176 -17.239 2.994) 20.761 6.606 ( -3.031 -11.556 -3.889) 12.564 6.606 ( -3.031 -11.556 3.889) 12.564 6.761 ( -0.337 2.501 -17.313) 17.496 6.761 ( -0.337 2.501 17.313) 17.496 7.003 ( -0.695 -0.924 -12.751) 12.803 7.003 ( -0.695 -0.924 12.751) 12.804 7.281 ( -2.469 -1.642 -13.826) 14.141 7.281 ( -2.469 -1.642 13.826) 14.141 7.532 ( 1.240 0.182 -6.884) 6.997 7.532 ( 1.240 0.182 6.884) 6.997 8.132 ( -2.869 -5.901 -6.333) 9.120 8.132 ( -2.869 -5.901 6.333) 9.120 8.671 ( 1.806 7.173 -11.076) 13.319 8.671 ( 1.806 7.173 11.076) 13.319 8.881 ( 4.878 2.035 -13.039) 14.069 8.881 ( 4.878 2.035 13.039) 14.069 9.049 ( 1.403 7.157 -5.125) 8.914 9.049 ( 1.403 7.157 5.125) 8.914 9.237 ( 2.214 2.032 -18.745) 18.985 9.237 ( 2.214 2.032 18.745) 18.985 9.437 ( 5.208 9.906 -6.614) 13.000 9.437 ( 5.208 9.906 6.614) 13.000 9.606 ( 1.428 2.584 -3.715) 4.745 9.606 ( 1.428 2.584 3.715) 4.745 9.716 ( 1.932 1.371 -9.671) 9.957 9.716 ( 1.932 1.371 9.671) 9.957 9.897 ( 1.694 4.211 -7.779) 9.006 9.897 ( 1.694 4.211 7.779) 9.006 10.015 ( 1.756 2.983 -15.243) 15.631 10.015 ( 1.756 2.983 15.243) 15.631 10.171 ( -1.378 -2.191 -11.021) 11.321 10.171 ( -1.378 -2.191 11.021) 11.321 10.768 ( -3.931 -6.303 -4.564) 8.718 10.768 ( -3.931 -6.303 4.564) 8.718 10.977 ( 2.120 1.307 -4.810) 5.416 10.977 ( 2.120 1.307 4.810) 5.416 11.144 ( -1.416 -0.318 -8.167) 8.295 11.144 ( -1.416 -0.318 8.167) 8.295 11.396 ( -4.260 -7.286 -0.907) 8.488 11.396 ( -4.260 -7.286 0.907) 8.488 11.811 ( -1.590 -3.797 -2.545) 4.840 11.811 ( -1.590 -3.797 2.545) 4.840 11.958 ( -2.185 -2.345 -5.644) 6.490 11.958 ( -2.185 -2.345 5.644) 6.490 12.053 ( -1.823 -4.668 -8.155) 9.571 12.053 ( -1.823 -4.668 8.155) 9.571 12.224 ( 0.307 0.890 -8.355) 8.408 12.224 ( 0.307 0.890 8.355) 8.408 12.384 ( -0.992 -1.410 -5.206) 5.484 12.384 ( -0.992 -1.410 5.206) 5.484 13.499 ( 4.102 7.089 -15.400) 17.443 13.499 ( 4.102 7.089 15.400) 17.443 13.973 ( 5.371 9.065 -4.067) 11.294 13.973 ( 5.371 9.065 4.067) 11.294 14.163 ( 2.280 4.307 -17.568) 18.232 14.163 ( 2.280 4.307 17.568) 18.232 14.321 ( 2.779 4.683 -15.066) 16.020 14.321 ( 2.779 4.683 15.066) 16.020 16.063 ( -1.324 -2.350 -13.636) 13.900 16.063 ( -1.324 -2.350 13.636) 13.900 16.509 ( -5.199 -9.480 -4.412) 11.678 16.509 ( -5.199 -9.480 4.412) 11.678 16.597 ( -5.115 -7.865 -18.031) 20.325 16.597 ( -5.115 -7.865 18.031) 20.325 16.718 ( -4.103 -7.527 -14.540) 16.878 16.718 ( -4.103 -7.527 14.540) 16.878 18.075 ( -5.214 -8.450 -7.045) 12.174 18.075 ( -5.214 -8.450 7.045) 12.174 18.408 ( 2.596 -2.856 -9.842) 10.572 18.408 ( 2.596 -2.856 9.842) 10.572 18.464 ( -2.395 1.910 -8.802) 9.320 18.464 ( -2.395 1.910 8.802) 9.320 18.832 ( -0.828 0.809 -5.629) 5.746 18.832 ( -0.828 0.809 5.629) 5.746 19.202 ( 9.439 14.358 -3.462) 17.529 19.202 ( 9.439 14.358 3.462) 17.529 20.035 ( 0.272 2.260 -9.654) 9.919 20.035 ( 0.272 2.260 9.654) 9.919 20.138 ( 2.170 2.316 -9.921) 10.416 20.138 ( 2.170 2.316 9.921) 10.416 20.525 ( 5.886 10.261 -11.413) 16.437 20.525 ( 5.886 10.261 11.413) 16.437 23.858 ( -0.360 -0.708 -2.308) 2.440 23.858 ( -0.360 -0.708 2.308) 2.440 23.921 ( 0.438 0.882 -1.247) 1.589 23.921 ( 0.438 0.882 1.247) 1.589 24.062 ( 0.108 0.074 -1.681) 1.686 24.062 ( 0.108 0.074 1.681) 1.686 24.140 ( -1.477 -2.474 -2.250) 3.656 24.140 ( -1.477 -2.474 2.250) 3.656 24.353 ( -0.066 -0.111 -0.720) 0.731 24.353 ( -0.066 -0.111 0.720) 0.731 24.689 ( 0.049 0.056 -2.746) 2.747 24.689 ( 0.049 0.056 2.746) 2.747 24.894 ( -0.171 -0.282 -4.995) 5.006 24.894 ( -0.171 -0.282 4.995) 5.006 25.012 ( -0.334 -0.583 -3.995) 4.051 25.012 ( -0.334 -0.583 3.995) 4.051 25.419 ( 2.483 4.305 -0.737) 5.024 25.419 ( 2.483 4.305 0.737) 5.024 25.844 ( -0.834 -1.480 -3.578) 3.961 25.844 ( -0.834 -1.480 3.578) 3.961 25.918 ( -0.642 -1.057 -1.755) 2.147 25.918 ( -0.642 -1.057 1.755) 2.147 26.058 ( -1.557 -2.721 -2.153) 3.803 26.058 ( -1.557 -2.721 2.153) 3.803 26.822 ( -0.451 -0.752 -3.285) 3.400 26.822 ( -0.451 -0.752 3.285) 3.400 27.060 ( 1.038 1.693 -5.426) 5.778 27.060 ( 1.038 1.693 5.426) 5.778 27.176 ( 1.088 1.978 -3.900) 4.506 27.176 ( 1.088 1.978 3.900) 4.506 27.458 ( -2.500 -4.344 -0.968) 5.105 27.458 ( -2.500 -4.344 0.968) 5.105 ======================= Grid point 147 (30/32) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( -0.081 -1.727 -12.166) 12.288 1.324 ( -0.081 -1.727 12.166) 12.288 1.547 ( -0.342 3.041 -6.434) 7.125 1.547 ( -0.342 3.041 6.434) 7.125 1.721 ( 2.588 1.905 -5.787) 6.619 1.721 ( 2.588 1.905 5.787) 6.619 2.021 ( -0.401 1.691 -7.118) 7.328 2.021 ( -0.401 1.691 7.118) 7.328 2.129 ( 2.735 2.113 -3.397) 4.846 2.129 ( 2.735 2.113 3.397) 4.846 2.243 ( 0.785 1.625 -2.481) 3.068 2.243 ( 0.785 1.625 2.481) 3.068 2.326 ( 1.613 -0.799 -0.444) 1.854 2.326 ( 1.613 -0.799 0.444) 1.854 2.417 ( -1.056 0.895 -2.876) 3.191 2.417 ( -1.056 0.895 2.876) 3.191 2.504 ( -1.076 0.925 -4.125) 4.362 2.504 ( -1.076 0.925 4.125) 4.362 2.676 ( 0.428 1.513 -7.158) 7.329 2.676 ( 0.428 1.513 7.158) 7.329 2.746 ( -0.689 2.281 -3.851) 4.529 2.746 ( -0.689 2.281 3.851) 4.529 2.851 ( 0.711 -1.214 -5.786) 5.954 2.851 ( 0.711 -1.214 5.786) 5.954 3.052 ( 3.007 2.807 -4.133) 5.831 3.052 ( 3.007 2.807 4.133) 5.831 3.156 ( 1.301 1.948 -11.132) 11.376 3.156 ( 1.301 1.948 11.132) 11.376 3.240 ( 0.263 -1.563 -7.824) 7.983 3.240 ( 0.263 -1.563 7.824) 7.983 3.367 ( 0.080 2.385 -5.821) 6.291 3.367 ( 0.080 2.385 5.821) 6.291 3.868 ( 3.771 5.279 -11.148) 12.898 3.868 ( 3.771 5.279 11.148) 12.899 4.112 ( -0.040 2.185 -6.104) 6.483 4.112 ( -0.040 2.185 6.104) 6.483 4.231 ( 2.429 -1.555 -3.917) 4.864 4.231 ( 2.429 -1.555 3.917) 4.864 4.414 ( -2.603 0.085 -8.038) 8.449 4.414 ( -2.603 0.085 8.038) 8.449 4.780 ( 0.857 -4.410 -5.207) 6.877 4.780 ( 0.857 -4.410 5.207) 6.877 5.054 ( 5.307 2.202 -8.075) 9.910 5.054 ( 5.307 2.202 8.075) 9.910 5.179 ( -4.392 -7.724 -2.683) 9.282 5.179 ( -4.392 -7.724 2.683) 9.282 5.384 ( -6.105 -1.432 -6.931) 9.346 5.384 ( -6.105 -1.432 6.931) 9.346 5.640 ( 2.339 6.638 -5.518) 8.944 5.640 ( 2.339 6.638 5.518) 8.944 5.773 ( -3.632 4.643 -4.874) 7.649 5.773 ( -3.632 4.643 4.874) 7.649 6.013 ( -2.521 -15.759 -4.716) 16.642 6.013 ( -2.521 -15.759 4.716) 16.642 6.397 ( -8.162 -9.029 -4.055) 12.829 6.397 ( -8.162 -9.029 4.055) 12.829 6.776 ( -0.124 1.546 -9.991) 10.111 6.776 ( -0.124 1.546 9.991) 10.111 7.050 ( 3.710 1.756 -21.514) 21.902 7.050 ( 3.710 1.756 21.514) 21.902 7.204 ( -3.522 -2.166 -12.358) 13.031 7.204 ( -3.522 -2.166 12.358) 13.031 7.538 ( 1.789 -3.660 -5.142) 6.560 7.538 ( 1.789 -3.660 5.142) 6.560 8.074 ( 0.386 -3.437 -5.422) 6.431 8.074 ( 0.386 -3.437 5.422) 6.431 8.730 ( 0.908 3.519 -15.582) 16.001 8.730 ( 0.908 3.519 15.582) 16.001 8.946 ( -2.614 4.650 -5.461) 7.634 8.946 ( -2.614 4.650 5.461) 7.634 9.099 ( 1.730 -0.763 -5.417) 5.738 9.099 ( 1.730 -0.763 5.417) 5.738 9.307 ( 2.603 4.860 -14.260) 15.289 9.307 ( 2.603 4.860 14.260) 15.289 9.554 ( -1.191 4.191 -10.549) 11.413 9.554 ( -1.191 4.191 10.549) 11.413 9.670 ( 0.762 -0.312 -7.919) 7.961 9.670 ( 0.762 -0.312 7.919) 7.961 9.763 ( 4.270 4.925 -8.567) 10.765 9.763 ( 4.270 4.925 8.567) 10.765 9.955 ( 0.491 1.387 -2.682) 3.059 9.955 ( 0.491 1.387 2.682) 3.059 10.054 ( 0.461 -3.137 -10.980) 11.428 10.054 ( 0.461 -3.137 10.980) 11.428 10.208 ( 6.498 6.319 -3.929) 9.879 10.208 ( 6.498 6.319 3.929) 9.879 10.580 ( -8.087 -11.168 -3.532) 14.233 10.580 ( -8.087 -11.168 3.532) 14.233 10.965 ( -1.600 -1.603 -3.749) 4.380 10.965 ( -1.600 -1.603 3.749) 4.380 11.149 ( 1.162 2.573 -4.803) 5.571 11.149 ( 1.162 2.573 4.803) 5.571 11.314 ( -1.072 -2.637 -1.042) 3.031 11.314 ( -1.072 -2.637 1.042) 3.031 11.787 ( -0.736 0.797 -2.120) 2.381 11.787 ( -0.736 0.797 2.120) 2.381 11.901 ( -0.451 -3.282 -8.873) 9.471 11.901 ( -0.451 -3.282 8.873) 9.471 11.995 ( -1.106 -1.995 -2.945) 3.725 11.995 ( -1.106 -1.995 2.945) 3.725 12.242 ( 0.140 1.386 -5.025) 5.215 12.242 ( 0.140 1.386 5.025) 5.215 12.355 ( -0.487 -1.379 -3.969) 4.230 12.355 ( -0.487 -1.379 3.969) 4.230 13.612 ( 2.298 3.876 -8.737) 9.831 13.612 ( 2.298 3.876 8.737) 9.831 14.114 ( 2.344 5.916 -5.465) 8.388 14.114 ( 2.344 5.916 5.465) 8.388 14.216 ( 0.205 2.037 -12.022) 12.195 14.216 ( 0.205 2.037 12.022) 12.195 14.391 ( 1.800 1.339 -10.193) 10.437 14.391 ( 1.800 1.339 10.193) 10.437 16.044 ( 0.127 -0.152 -9.544) 9.547 16.044 ( 0.127 -0.152 9.544) 9.547 16.372 ( -3.266 -3.400 -10.631) 11.630 16.372 ( -3.266 -3.400 10.631) 11.630 16.452 ( -2.453 -6.229 -11.684) 13.465 16.452 ( -2.453 -6.229 11.684) 13.465 16.600 ( -1.860 -5.182 -8.168) 9.850 16.600 ( -1.860 -5.182 8.168) 9.850 17.959 ( -1.227 -4.472 -5.538) 7.224 17.959 ( -1.227 -4.472 5.538) 7.224 18.371 ( -4.696 3.003 -10.833) 12.183 18.371 ( -4.696 3.003 10.833) 12.183 18.494 ( 3.438 -1.397 -7.827) 8.662 18.494 ( 3.438 -1.397 7.827) 8.662 18.831 ( 2.232 -3.379 -6.630) 7.769 18.831 ( 2.232 -3.379 6.630) 7.769 19.444 ( 2.420 12.684 -4.173) 13.570 19.444 ( 2.420 12.684 4.173) 13.570 19.986 ( -6.114 3.621 -6.288) 9.489 19.986 ( -6.114 3.621 6.288) 9.489 20.220 ( 8.205 -7.490 -11.084) 15.693 20.220 ( 8.205 -7.490 11.084) 15.693 20.678 ( 1.204 7.645 -13.388) 15.464 20.678 ( 1.204 7.645 13.388) 15.464 23.853 ( 0.016 -0.173 -1.656) 1.665 23.853 ( 0.016 -0.173 1.656) 1.665 23.943 ( 0.506 1.650 -2.087) 2.708 23.943 ( 0.506 1.650 2.087) 2.708 24.041 ( -0.648 -2.277 -2.755) 3.632 24.041 ( -0.648 -2.277 2.755) 3.632 24.119 ( -0.291 0.344 -2.228) 2.273 24.119 ( -0.291 0.344 2.228) 2.273 24.346 ( -0.156 -0.386 -0.944) 1.032 24.346 ( -0.156 -0.386 0.944) 1.032 24.684 ( -0.115 -0.458 -4.585) 4.610 24.684 ( -0.115 -0.458 4.585) 4.610 24.900 ( 0.275 0.714 -3.487) 3.570 24.900 ( 0.275 0.714 3.487) 3.570 24.999 ( -0.286 -0.667 -4.834) 4.888 24.999 ( -0.286 -0.667 4.834) 4.888 25.482 ( 1.227 1.876 -0.971) 2.443 25.482 ( 1.227 1.876 0.971) 2.443 25.827 ( -0.568 0.287 -2.972) 3.040 25.827 ( -0.568 0.287 2.972) 3.040 25.892 ( -0.306 -1.999 -1.672) 2.624 25.892 ( -0.306 -1.999 1.672) 2.624 26.019 ( -0.824 -0.909 -1.078) 1.633 26.019 ( -0.824 -0.909 1.078) 1.633 26.810 ( -0.029 -0.749 -2.764) 2.864 26.810 ( -0.029 -0.749 2.764) 2.864 27.089 ( 0.148 1.828 -4.521) 4.879 27.089 ( 0.148 1.828 4.521) 4.879 27.215 ( 1.359 1.443 -2.563) 3.240 27.215 ( 1.359 1.443 2.563) 3.240 27.381 ( -1.835 -3.229 -1.932) 4.187 27.381 ( -1.835 -3.229 1.932) 4.187 ======================= Grid point 149 (31/32) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 1.266 -0.687 -13.101) 13.180 1.322 ( 1.266 -0.687 13.101) 13.180 1.551 ( -2.018 1.664 -8.329) 8.730 1.551 ( -2.018 1.664 8.329) 8.730 1.718 ( -3.107 -1.199 -4.782) 5.828 1.718 ( -3.107 -1.199 4.783) 5.828 2.022 ( -1.495 1.167 -5.576) 5.890 2.022 ( -1.495 1.167 5.576) 5.890 2.130 ( -2.807 -1.534 -3.152) 4.491 2.130 ( -2.807 -1.534 3.152) 4.491 2.250 ( -1.954 0.962 -2.845) 3.583 2.250 ( -1.954 0.962 2.845) 3.583 2.314 ( -0.085 -2.332 -3.773) 4.437 2.314 ( -0.085 -2.332 3.773) 4.437 2.431 ( -0.136 0.914 -2.412) 2.583 2.431 ( -0.136 0.914 2.412) 2.583 2.494 ( -0.567 1.799 -4.985) 5.330 2.494 ( -0.567 1.799 4.985) 5.330 2.678 ( -1.316 0.426 -3.488) 3.753 2.678 ( -1.316 0.426 3.488) 3.753 2.745 ( -1.769 1.681 -5.991) 6.469 2.745 ( -1.769 1.681 5.991) 6.469 2.851 ( 0.797 -1.332 -5.001) 5.236 2.851 ( 0.797 -1.332 5.001) 5.236 3.058 ( -3.422 -1.176 -1.279) 3.838 3.058 ( -3.422 -1.176 1.279) 3.838 3.151 ( -3.514 -0.168 -7.828) 8.582 3.151 ( -3.514 -0.168 7.828) 8.582 3.237 ( 1.817 -0.882 -5.031) 5.422 3.237 ( 1.817 -0.882 5.031) 5.422 3.366 ( -2.248 1.161 -8.701) 9.061 3.366 ( -2.248 1.161 8.701) 9.061 3.867 ( -6.567 -0.522 -10.902) 12.738 3.867 ( -6.567 -0.522 10.902) 12.738 4.136 ( -0.942 0.497 -9.330) 9.391 4.136 ( -0.942 0.497 9.330) 9.391 4.213 ( 0.046 -2.284 -6.051) 6.468 4.213 ( 0.046 -2.284 6.051) 6.468 4.416 ( 0.806 1.984 -8.895) 9.149 4.416 ( 0.806 1.984 8.895) 9.149 4.773 ( 2.788 -2.765 -4.337) 5.851 4.773 ( 2.788 -2.765 4.337) 5.851 5.051 ( -2.717 -2.707 -11.207) 11.845 5.051 ( -2.717 -2.707 11.207) 11.845 5.178 ( 6.610 -0.875 -4.783) 8.206 5.178 ( 6.610 -0.875 4.783) 8.206 5.392 ( 4.753 4.698 -6.985) 9.667 5.392 ( 4.753 4.698 6.985) 9.667 5.637 ( -5.472 1.141 -6.411) 8.506 5.637 ( -5.472 1.141 6.411) 8.506 5.771 ( -2.707 5.285 -6.079) 8.498 5.771 ( -2.707 5.285 6.079) 8.498 6.032 ( 15.335 -6.268 -2.945) 16.826 6.032 ( 15.335 -6.268 2.945) 16.826 6.372 ( 9.851 3.606 -2.739) 10.842 6.372 ( 9.851 3.606 2.739) 10.842 6.782 ( -0.586 0.700 -8.395) 8.444 6.782 ( -0.586 0.700 8.395) 8.444 7.055 ( -3.101 -2.446 -20.763) 21.135 7.055 ( -3.101 -2.446 20.763) 21.135 7.211 ( 4.491 1.863 -11.305) 12.306 7.211 ( 4.491 1.863 11.305) 12.306 7.530 ( 1.589 -3.278 -1.539) 3.955 7.530 ( 1.589 -3.278 1.539) 3.955 8.070 ( 2.400 -1.878 -5.587) 6.364 8.070 ( 2.400 -1.878 5.587) 6.364 8.760 ( -0.603 -0.805 -11.260) 11.305 8.760 ( -0.603 -0.805 11.260) 11.305 8.898 ( -6.612 6.000 -7.819) 11.868 8.898 ( -6.612 6.000 7.819) 11.868 9.119 ( 1.535 -1.616 -5.978) 6.380 9.119 ( 1.535 -1.616 5.978) 6.380 9.329 ( -5.570 -0.471 -14.093) 15.162 9.329 ( -5.570 -0.471 14.093) 15.162 9.527 ( -3.171 3.298 -9.035) 10.127 9.527 ( -3.171 3.298 9.035) 10.127 9.671 ( -0.377 -0.231 -12.111) 12.119 9.671 ( -0.377 -0.231 12.111) 12.119 9.776 ( -7.520 -1.528 -11.734) 14.020 9.776 ( -7.520 -1.528 11.734) 14.020 9.927 ( 0.125 0.448 -3.912) 3.939 9.927 ( 0.125 0.448 3.912) 3.939 10.074 ( 2.173 -1.725 -13.023) 13.316 10.074 ( 2.173 -1.725 13.023) 13.316 10.215 ( -8.981 -3.062 -5.309) 10.873 10.215 ( -8.981 -3.062 5.309) 10.873 10.574 ( 13.992 1.759 -2.817) 14.380 10.574 ( 13.992 1.759 2.817) 14.380 10.958 ( 1.214 0.729 -5.228) 5.417 10.958 ( 1.214 0.729 5.228) 5.417 11.160 ( -1.655 -0.001 -5.915) 6.143 11.160 ( -1.655 -0.001 5.915) 6.143 11.314 ( 2.841 -0.410 -1.405) 3.196 11.314 ( 2.841 -0.410 1.405) 3.196 11.775 ( -0.798 1.201 -2.308) 2.721 11.775 ( -0.798 1.201 2.308) 2.721 11.917 ( 3.944 -1.681 -10.933) 11.744 11.917 ( 3.944 -1.681 10.933) 11.744 11.985 ( 1.371 0.424 -2.007) 2.467 11.985 ( 1.371 0.424 2.007) 2.467 12.243 ( -1.171 0.542 -5.642) 5.788 12.243 ( -1.171 0.542 5.642) 5.788 12.357 ( 1.584 -0.325 -3.544) 3.895 12.357 ( 1.584 -0.325 3.544) 3.895 13.612 ( -4.514 -0.048 -8.846) 9.931 13.612 ( -4.514 -0.048 8.846) 9.931 14.111 ( -6.387 1.006 -5.482) 8.477 14.111 ( -6.387 1.006 5.482) 8.477 14.220 ( -1.713 0.750 -11.907) 12.053 14.220 ( -1.713 0.750 11.907) 12.053 14.390 ( -2.124 -0.876 -9.586) 9.858 14.390 ( -2.124 -0.876 9.586) 9.858 16.043 ( 0.033 -0.168 -9.224) 9.225 16.043 ( 0.033 -0.168 9.224) 9.225 16.368 ( 4.446 1.113 -7.678) 8.942 16.368 ( 4.446 1.113 7.678) 8.942 16.461 ( 7.074 -1.098 -13.975) 15.702 16.461 ( 7.074 -1.098 13.975) 15.702 16.596 ( 5.151 -0.881 -10.191) 11.453 16.596 ( 5.151 -0.881 10.191) 11.453 17.960 ( 4.634 -1.228 -6.316) 7.930 17.960 ( 4.634 -1.228 6.316) 7.930 18.358 ( -1.416 5.251 -10.303) 11.650 18.358 ( -1.416 5.251 10.303) 11.650 18.503 ( 0.242 -3.202 -8.381) 8.975 18.503 ( 0.242 -3.202 8.381) 8.975 18.838 ( 2.570 -3.938 -6.621) 8.121 18.838 ( 2.570 -3.938 6.621) 8.121 19.436 ( -12.910 4.569 -3.453) 14.123 19.436 ( -12.910 4.569 3.453) 14.123 19.993 ( 0.328 7.252 -5.436) 9.069 19.993 ( 0.328 7.252 5.436) 9.069 20.217 ( 2.151 -11.085 -11.249) 15.939 20.217 ( 2.151 -11.085 11.249) 15.939 20.678 ( -7.197 2.766 -13.340) 15.408 20.678 ( -7.197 2.766 13.340) 15.408 23.852 ( 0.099 -0.082 -1.727) 1.732 23.852 ( 0.099 -0.082 1.727) 1.732 23.944 ( -1.627 0.355 -2.160) 2.728 23.944 ( -1.627 0.355 2.160) 2.728 24.040 ( 2.221 -0.535 -2.753) 3.578 24.040 ( 2.221 -0.535 2.753) 3.578 24.120 ( -0.083 0.392 -2.203) 2.240 24.120 ( -0.083 0.392 2.203) 2.240 24.346 ( 0.415 -0.058 -0.878) 0.973 24.346 ( 0.415 -0.058 0.878) 0.973 24.684 ( 0.438 -0.122 -4.603) 4.625 24.684 ( 0.438 -0.122 4.603) 4.625 24.900 ( -0.748 0.115 -3.750) 3.825 24.900 ( -0.748 0.115 3.750) 3.825 24.999 ( 0.719 -0.085 -4.918) 4.971 24.999 ( 0.719 -0.085 4.918) 4.971 25.482 ( -2.236 -0.126 -0.940) 2.429 25.482 ( -2.236 -0.126 0.940) 2.429 25.827 ( 0.021 0.640 -3.829) 3.882 25.827 ( 0.021 0.640 3.829) 3.882 25.892 ( 1.912 -0.746 -3.536) 4.088 25.892 ( 1.912 -0.746 3.536) 4.088 26.019 ( 1.182 0.267 -1.078) 1.622 26.019 ( 1.182 0.267 1.078) 1.622 26.810 ( 0.678 -0.356 -2.735) 2.841 26.810 ( 0.678 -0.356 2.735) 2.841 27.089 ( -1.713 0.804 -4.405) 4.795 27.089 ( -1.713 0.804 4.405) 4.795 27.215 ( -1.882 -0.478 -2.546) 3.202 27.215 ( -1.882 -0.478 2.546) 3.202 27.381 ( 3.709 -0.017 -2.035) 4.231 27.381 ( 3.709 -0.017 2.035) 4.231 ======================= Grid point 159 (32/32) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( -0.000 -0.000 -14.642) 14.642 1.308 ( -0.000 -0.000 14.642) 14.642 1.579 ( 0.000 -0.000 -10.134) 10.134 1.579 ( -0.000 -0.000 10.134) 10.134 1.736 ( -0.000 -0.000 -5.623) 5.623 1.736 ( -0.000 -0.000 5.623) 5.623 2.028 ( -0.000 -0.000 -3.449) 3.449 2.028 ( -0.000 -0.000 3.449) 3.449 2.181 ( 0.000 -0.000 -2.025) 2.025 2.181 ( -0.000 -0.000 2.025) 2.025 2.250 ( -0.000 -0.000 -10.087) 10.087 2.250 ( 0.000 0.000 10.087) 10.087 2.281 ( -0.000 0.000 -0.571) 0.571 2.281 ( -0.000 -0.000 0.571) 0.571 2.457 ( 0.000 -0.000 -2.608) 2.608 2.457 ( -0.000 -0.000 2.608) 2.608 2.515 ( -0.000 -0.000 -8.056) 8.056 2.515 ( -0.000 -0.000 8.056) 8.056 2.693 ( 0.000 -0.000 -2.892) 2.892 2.693 ( -0.000 -0.000 2.892) 2.892 2.766 ( -0.000 -0.000 -16.772) 16.772 2.766 ( -0.000 -0.000 16.772) 16.772 2.844 ( -0.000 0.000 -0.039) 0.039 2.844 ( -0.000 0.000 0.039) 0.039 3.073 ( -0.000 -0.000 -4.160) 4.160 3.073 ( -0.000 -0.000 4.160) 4.160 3.202 ( 0.000 0.000 -15.613) 15.613 3.202 ( -0.000 -0.000 15.613) 15.613 3.206 ( -0.000 -0.000 -9.957) 9.957 3.206 ( -0.000 0.000 9.957) 9.957 3.384 ( -0.000 -0.000 -0.409) 0.409 3.384 ( 0.000 -0.000 0.409) 0.409 3.911 ( -0.000 -0.000 -17.778) 17.778 3.911 ( -0.000 -0.000 17.778) 17.778 4.150 ( -0.000 -0.000 -9.647) 9.647 4.150 ( -0.000 -0.000 9.647) 9.647 4.210 ( 0.000 -0.000 -0.914) 0.914 4.210 ( -0.000 -0.000 0.914) 0.914 4.426 ( -0.000 -0.000 -10.980) 10.980 4.426 ( 0.000 -0.000 10.980) 10.980 4.715 ( -0.000 -0.000 -3.796) 3.796 4.715 ( -0.000 -0.000 3.796) 3.796 5.082 ( 0.000 -0.000 -4.834) 4.834 5.082 ( 0.000 -0.000 4.834) 4.834 5.112 ( -0.000 -0.000 -8.523) 8.523 5.112 ( -0.000 -0.000 8.523) 8.523 5.361 ( -0.000 -0.000 -9.290) 9.290 5.361 ( -0.000 -0.000 9.290) 9.290 5.717 ( 0.000 -0.000 -10.646) 10.646 5.717 ( 0.000 0.000 10.646) 10.646 5.756 ( -0.000 -0.000 -2.875) 2.875 5.756 ( -0.000 -0.000 2.875) 2.875 5.968 ( -0.000 -0.000 -5.020) 5.020 5.968 ( 0.000 0.000 5.020) 5.020 6.253 ( -0.000 -0.000 -6.627) 6.627 6.253 ( 0.000 -0.000 6.627) 6.627 6.789 ( -0.000 -0.000 -3.125) 3.125 6.789 ( -0.000 -0.000 3.125) 3.125 7.091 ( -0.000 0.000 -0.437) 0.437 7.091 ( 0.000 -0.000 0.437) 0.437 7.158 ( -0.000 -0.000 -31.738) 31.738 7.158 ( -0.000 -0.000 31.738) 31.738 7.492 ( -0.000 -0.000 -2.795) 2.795 7.492 ( -0.000 -0.000 2.795) 2.795 8.044 ( -0.000 -0.000 -5.343) 5.343 8.044 ( -0.000 -0.000 5.343) 5.343 8.765 ( -0.000 -0.000 -18.003) 18.003 8.765 ( -0.000 -0.000 18.004) 18.004 9.018 ( -0.000 0.000 -13.917) 13.917 9.018 ( 0.000 -0.000 13.917) 13.917 9.054 ( -0.000 -0.000 -5.452) 5.452 9.054 ( -0.000 -0.000 5.452) 5.452 9.392 ( 0.000 -0.000 -15.583) 15.583 9.392 ( -0.000 -0.000 15.583) 15.583 9.578 ( -0.000 -0.000 -4.430) 4.430 9.578 ( -0.000 -0.000 4.430) 4.430 9.646 ( 0.000 -0.000 -0.823) 0.823 9.646 ( -0.000 -0.000 0.823) 0.823 9.878 ( -0.000 -0.000 -5.597) 5.597 9.878 ( 0.000 -0.000 5.597) 5.597 9.953 ( -0.000 -0.000 -6.775) 6.775 9.953 ( -0.000 -0.000 6.775) 6.775 10.001 ( -0.000 -0.000 -6.476) 6.476 10.001 ( -0.000 -0.000 6.476) 6.476 10.307 ( -0.000 -0.000 -8.828) 8.828 10.307 ( -0.000 -0.000 8.828) 8.828 10.415 ( -0.000 0.000 -2.704) 2.704 10.415 ( -0.000 -0.000 2.704) 2.704 10.949 ( -0.000 -0.000 -5.244) 5.244 10.949 ( -0.000 -0.000 5.244) 5.244 11.186 ( -0.000 -0.000 -8.337) 8.337 11.186 ( -0.000 -0.000 8.337) 8.337 11.281 ( -0.000 -0.000 -0.675) 0.675 11.281 ( -0.000 -0.000 0.675) 0.675 11.796 ( 0.000 -0.000 -2.173) 2.173 11.796 ( -0.000 -0.000 2.173) 2.173 11.871 ( -0.000 -0.000 -14.087) 14.087 11.871 ( -0.000 -0.000 14.087) 14.087 11.972 ( -0.000 -0.000 -0.297) 0.297 11.972 ( -0.000 -0.000 0.297) 0.297 12.260 ( -0.000 -0.000 -4.266) 4.266 12.260 ( -0.000 -0.000 4.266) 4.266 12.338 ( -0.000 -0.000 -3.565) 3.565 12.338 ( -0.000 -0.000 3.565) 3.565 13.652 ( -0.000 -0.000 -2.364) 2.364 13.652 ( -0.000 -0.000 2.364) 2.364 14.185 ( -0.000 -0.000 -2.827) 2.827 14.185 ( -0.000 -0.000 2.827) 2.827 14.232 ( -0.000 -0.000 -16.697) 16.697 14.232 ( -0.000 -0.000 16.697) 16.697 14.401 ( -0.000 -0.000 -7.263) 7.263 14.401 ( 0.000 -0.000 7.263) 7.263 16.045 ( -0.000 -0.000 -0.366) 0.366 16.045 ( -0.000 -0.000 0.366) 0.366 16.347 ( -0.000 -0.000 -6.940) 6.940 16.347 ( -0.000 -0.000 6.940) 6.940 16.377 ( -0.000 -0.000 -21.500) 21.500 16.377 ( -0.000 -0.000 21.500) 21.500 16.543 ( -0.000 -0.000 -3.543) 3.543 16.543 ( -0.000 -0.000 3.543) 3.543 17.914 ( -0.000 -0.000 -1.118) 1.118 17.914 ( -0.000 -0.000 1.118) 1.118 18.401 ( -0.000 -0.000 -12.702) 12.702 18.401 ( -0.000 -0.000 12.702) 12.702 18.487 ( 0.000 -0.000 -3.747) 3.747 18.487 ( -0.000 -0.000 3.747) 3.747 18.788 ( -0.000 -0.000 -4.607) 4.607 18.788 ( -0.000 -0.000 4.607) 4.607 19.596 ( -0.000 -0.000 -2.016) 2.016 19.596 ( -0.000 -0.000 2.016) 2.016 20.032 ( -0.000 0.000 -11.322) 11.322 20.032 ( 0.000 -0.000 11.322) 11.322 20.116 ( -0.000 -0.000 -0.730) 0.730 20.116 ( -0.000 -0.000 0.730) 0.730 20.754 ( -0.000 -0.000 -14.404) 14.404 20.754 ( -0.000 -0.000 14.404) 14.404 23.851 ( -0.000 -0.000 -1.263) 1.263 23.851 ( -0.000 -0.000 1.263) 1.263 23.971 ( 0.000 -0.000 -2.680) 2.680 23.971 ( -0.000 0.000 2.680) 2.680 24.006 ( -0.000 -0.000 -2.493) 2.493 24.006 ( -0.000 -0.000 2.493) 2.493 24.124 ( -0.000 -0.000 -2.016) 2.016 24.124 ( -0.000 -0.000 2.016) 2.016 24.342 ( -0.000 -0.000 -1.064) 1.064 24.342 ( -0.000 -0.000 1.064) 1.064 24.679 ( -0.000 -0.000 -5.317) 5.317 24.679 ( -0.000 -0.000 5.317) 5.317 24.910 ( -0.000 -0.000 -3.933) 3.933 24.910 ( -0.000 -0.000 3.933) 3.933 24.991 ( -0.000 -0.000 -6.059) 6.059 24.991 ( -0.000 -0.000 6.059) 6.059 25.500 ( -0.000 -0.000 -1.136) 1.136 25.500 ( -0.000 -0.000 1.136) 1.136 25.842 ( 0.000 -0.000 -1.898) 1.898 25.842 ( -0.000 -0.000 1.898) 1.898 25.858 ( -0.000 0.000 -6.976) 6.976 25.858 ( 0.000 -0.000 6.976) 6.976 26.011 ( -0.000 -0.000 -0.304) 0.304 26.011 ( -0.000 -0.000 0.304) 0.304 26.801 ( -0.000 -0.000 -2.746) 2.746 26.801 ( -0.000 -0.000 2.746) 2.746 27.111 ( -0.000 -0.000 -4.021) 4.021 27.111 ( -0.000 -0.000 4.021) 4.021 27.233 ( -0.000 -0.000 -1.893) 1.893 27.233 ( -0.000 -0.000 1.893) 1.893 27.342 ( -0.000 -0.000 -3.552) 3.552 27.342 ( 0.000 -0.000 3.552) 3.552 =================== 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 3/36288 10.0 99.327 99.327 50.950 0.000 -0.000 -0.000 3/36288 20.0 9.876 9.876 9.330 0.000 -0.000 -0.000 3/36288 30.0 3.990 3.990 4.538 0.000 -0.000 -0.000 3/36288 40.0 2.414 2.414 2.997 0.000 -0.000 -0.000 3/36288 50.0 1.743 1.743 2.297 0.000 -0.000 -0.000 3/36288 60.0 1.385 1.385 1.925 0.000 -0.000 -0.000 3/36288 70.0 1.166 1.166 1.709 0.000 -0.000 -0.000 3/36288 80.0 1.019 1.019 1.573 0.000 -0.000 -0.000 3/36288 90.0 0.914 0.914 1.481 0.000 -0.000 -0.000 3/36288 100.0 0.834 0.834 1.414 0.000 -0.000 -0.000 3/36288 110.0 0.771 0.771 1.362 0.000 -0.000 -0.000 3/36288 120.0 0.720 0.720 1.319 0.000 -0.000 -0.000 3/36288 130.0 0.677 0.677 1.282 0.000 -0.000 -0.000 3/36288 140.0 0.641 0.641 1.248 0.000 -0.000 -0.000 3/36288 150.0 0.609 0.609 1.217 0.000 -0.000 -0.000 3/36288 160.0 0.582 0.582 1.188 0.000 -0.000 -0.000 3/36288 170.0 0.557 0.557 1.160 0.000 -0.000 -0.000 3/36288 180.0 0.535 0.535 1.133 0.000 -0.000 -0.000 3/36288 190.0 0.515 0.515 1.106 0.000 -0.000 -0.000 3/36288 200.0 0.497 0.497 1.081 0.000 -0.000 -0.000 3/36288 210.0 0.480 0.480 1.056 0.000 -0.000 -0.000 3/36288 220.0 0.465 0.465 1.033 0.000 -0.000 -0.000 3/36288 230.0 0.450 0.450 1.009 0.000 -0.000 -0.000 3/36288 240.0 0.436 0.436 0.987 0.000 -0.000 -0.000 3/36288 250.0 0.424 0.424 0.965 0.000 -0.000 -0.000 3/36288 260.0 0.412 0.412 0.943 0.000 -0.000 -0.000 3/36288 270.0 0.400 0.400 0.923 0.000 -0.000 -0.000 3/36288 280.0 0.390 0.390 0.903 0.000 -0.000 -0.000 3/36288 290.0 0.380 0.380 0.883 0.000 -0.000 -0.000 3/36288 300.0 0.370 0.370 0.864 0.000 -0.000 -0.000 3/36288 310.0 0.361 0.361 0.846 0.000 -0.000 -0.000 3/36288 320.0 0.352 0.352 0.829 0.000 -0.000 -0.000 3/36288 330.0 0.344 0.344 0.811 0.000 -0.000 -0.000 3/36288 340.0 0.336 0.336 0.795 0.000 -0.000 -0.000 3/36288 350.0 0.328 0.328 0.779 0.000 -0.000 -0.000 3/36288 360.0 0.321 0.321 0.763 0.000 -0.000 -0.000 3/36288 370.0 0.314 0.314 0.748 0.000 -0.000 -0.000 3/36288 380.0 0.307 0.307 0.734 0.000 -0.000 -0.000 3/36288 390.0 0.300 0.300 0.720 0.000 -0.000 -0.000 3/36288 400.0 0.294 0.294 0.706 0.000 -0.000 -0.000 3/36288 410.0 0.288 0.288 0.693 0.000 -0.000 -0.000 3/36288 420.0 0.282 0.282 0.680 0.000 -0.000 -0.000 3/36288 430.0 0.277 0.277 0.668 0.000 -0.000 -0.000 3/36288 440.0 0.272 0.272 0.656 0.000 -0.000 -0.000 3/36288 450.0 0.266 0.266 0.644 0.000 -0.000 -0.000 3/36288 460.0 0.261 0.261 0.633 0.000 -0.000 -0.000 3/36288 470.0 0.257 0.257 0.622 0.000 -0.000 -0.000 3/36288 480.0 0.252 0.252 0.612 0.000 -0.000 -0.000 3/36288 490.0 0.248 0.248 0.601 0.000 -0.000 -0.000 3/36288 500.0 0.243 0.243 0.591 0.000 -0.000 -0.000 3/36288 510.0 0.239 0.239 0.582 0.000 -0.000 -0.000 3/36288 520.0 0.235 0.235 0.572 0.000 -0.000 -0.000 3/36288 530.0 0.231 0.231 0.563 0.000 -0.000 -0.000 3/36288 540.0 0.227 0.227 0.554 0.000 -0.000 -0.000 3/36288 550.0 0.224 0.224 0.546 0.000 -0.000 -0.000 3/36288 560.0 0.220 0.220 0.537 0.000 -0.000 -0.000 3/36288 570.0 0.217 0.217 0.529 0.000 -0.000 -0.000 3/36288 580.0 0.213 0.213 0.521 0.000 -0.000 -0.000 3/36288 590.0 0.210 0.210 0.514 0.000 -0.000 -0.000 3/36288 600.0 0.207 0.207 0.506 0.000 -0.000 -0.000 3/36288 610.0 0.204 0.204 0.499 0.000 -0.000 -0.000 3/36288 620.0 0.201 0.201 0.492 0.000 -0.000 -0.000 3/36288 630.0 0.198 0.198 0.485 0.000 -0.000 -0.000 3/36288 640.0 0.195 0.195 0.478 0.000 -0.000 -0.000 3/36288 650.0 0.192 0.192 0.472 0.000 -0.000 -0.000 3/36288 660.0 0.189 0.189 0.465 0.000 -0.000 -0.000 3/36288 670.0 0.187 0.187 0.459 0.000 -0.000 -0.000 3/36288 680.0 0.184 0.184 0.453 0.000 -0.000 -0.000 3/36288 690.0 0.182 0.182 0.447 0.000 -0.000 -0.000 3/36288 700.0 0.179 0.179 0.441 0.000 -0.000 -0.000 3/36288 710.0 0.177 0.177 0.436 0.000 -0.000 -0.000 3/36288 720.0 0.175 0.175 0.430 0.000 -0.000 -0.000 3/36288 730.0 0.173 0.173 0.425 0.000 -0.000 -0.000 3/36288 740.0 0.170 0.170 0.420 0.000 -0.000 -0.000 3/36288 750.0 0.168 0.168 0.414 0.000 -0.000 -0.000 3/36288 760.0 0.166 0.166 0.409 0.000 -0.000 -0.000 3/36288 770.0 0.164 0.164 0.405 0.000 -0.000 -0.000 3/36288 780.0 0.162 0.162 0.400 0.000 -0.000 -0.000 3/36288 790.0 0.160 0.160 0.395 0.000 -0.000 -0.000 3/36288 800.0 0.158 0.158 0.391 0.000 -0.000 -0.000 3/36288 810.0 0.156 0.156 0.386 0.000 -0.000 -0.000 3/36288 820.0 0.155 0.155 0.382 0.000 -0.000 -0.000 3/36288 830.0 0.153 0.153 0.377 0.000 -0.000 -0.000 3/36288 840.0 0.151 0.151 0.373 0.000 -0.000 -0.000 3/36288 850.0 0.150 0.150 0.369 0.000 -0.000 -0.000 3/36288 860.0 0.148 0.148 0.365 0.000 -0.000 -0.000 3/36288 870.0 0.146 0.146 0.361 0.000 -0.000 -0.000 3/36288 880.0 0.145 0.145 0.357 0.000 -0.000 -0.000 3/36288 890.0 0.143 0.143 0.354 0.000 -0.000 -0.000 3/36288 900.0 0.142 0.142 0.350 0.000 -0.000 -0.000 3/36288 910.0 0.140 0.140 0.346 0.000 -0.000 -0.000 3/36288 920.0 0.139 0.139 0.343 0.000 -0.000 -0.000 3/36288 930.0 0.137 0.137 0.339 0.000 -0.000 -0.000 3/36288 940.0 0.136 0.136 0.336 0.000 -0.000 -0.000 3/36288 950.0 0.134 0.134 0.333 0.000 -0.000 -0.000 3/36288 960.0 0.133 0.133 0.329 0.000 -0.000 -0.000 3/36288 970.0 0.132 0.132 0.326 0.000 -0.000 -0.000 3/36288 980.0 0.131 0.131 0.323 0.000 -0.000 -0.000 3/36288 990.0 0.129 0.129 0.320 0.000 -0.000 -0.000 3/36288 1000.0 0.128 0.128 0.317 0.000 -0.000 -0.000 3/36288 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:22:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|