----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 02:38:49]------------------------- 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: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.778517260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.306353569999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.680262680000000 Atomic positions (fractional): *1 Li 0.90528714004121 0.18184805708926 0.04784987970699 6.941 2 Li 0.90528714004121 0.81815194291074 0.54784987970699 6.941 3 Li 0.59471285995879 0.68184805708926 0.04784987970699 6.941 4 Li 0.59471285995879 0.31815194291074 0.54784987970699 6.941 5 Li 0.40528714004121 0.68184805708926 0.45215012029301 6.941 6 Li 0.40528714004121 0.31815194291074 0.95215012029301 6.941 7 Li 0.09471285995879 0.18184805708926 0.45215012029301 6.941 8 Li 0.09471285995879 0.81815194291074 0.95215012029301 6.941 *9 Ti 0.90992611986020 0.69305792972996 0.35787618686783 47.867 10 Ti 0.90992611986020 0.30694207027004 0.85787618686783 47.867 11 Ti 0.59007388013980 0.80694207027004 0.85787618686783 47.867 12 Ti 0.59007388013980 0.19305792972996 0.35787618686783 47.867 13 Ti 0.40992611986020 0.80694207027004 0.64212381313217 47.867 14 Ti 0.40992611986020 0.19305792972996 0.14212381313217 47.867 15 Ti 0.09007388013980 0.69305792972996 0.14212381313217 47.867 16 Ti 0.09007388013980 0.30694207027004 0.64212381313217 47.867 *17 O 0.00000000000000 0.77235436723733 0.25000000000000 15.999 18 O 0.00000000000000 0.22764563276267 0.75000000000000 15.999 *19 O 0.90665437959978 0.81311215711949 0.06282018823762 15.999 20 O 0.90665437959978 0.18688784288051 0.56282018823762 15.999 *21 O 0.87257103873882 0.34928633194160 0.37472540053917 15.999 22 O 0.87257103873882 0.65071366805840 0.87472540053917 15.999 23 O 0.62742896126118 0.84928633194160 0.37472540053917 15.999 24 O 0.62742896126118 0.15071366805840 0.87472540053917 15.999 25 O 0.59334562040022 0.68688784288051 0.56282018823762 15.999 26 O 0.59334562040022 0.31311215711949 0.06282018823762 15.999 27 O 0.50000000000000 0.72764563276267 0.75000000000000 15.999 28 O 0.50000000000000 0.27235436723733 0.25000000000000 15.999 29 O 0.40665437959978 0.31311215711949 0.43717981176238 15.999 30 O 0.40665437959978 0.68688784288051 0.93717981176238 15.999 31 O 0.37257103873882 0.84928633194160 0.12527459946083 15.999 32 O 0.37257103873882 0.15071366805840 0.62527459946083 15.999 33 O 0.12742896126118 0.34928633194160 0.12527459946083 15.999 34 O 0.12742896126118 0.65071366805840 0.62527459946083 15.999 35 O 0.09334562040022 0.81311215711949 0.43717981176238 15.999 36 O 0.09334562040022 0.18688784288051 0.93717981176238 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.778517260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.306353569999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.680262680000000 Atomic positions (fractional): *1 Li 0.90528714004121 0.18184805708926 0.04784987970699 6.941 > 1 2 Li 0.90528714004121 0.81815194291074 0.54784987970699 6.941 > 2 3 Li 0.59471285995879 0.68184805708926 0.04784987970699 6.941 > 3 4 Li 0.59471285995879 0.31815194291074 0.54784987970699 6.941 > 4 5 Li 0.40528714004121 0.68184805708926 0.45215012029301 6.941 > 5 6 Li 0.40528714004121 0.31815194291074 0.95215012029301 6.941 > 6 7 Li 0.09471285995879 0.18184805708926 0.45215012029301 6.941 > 7 8 Li 0.09471285995879 0.81815194291074 0.95215012029301 6.941 > 8 *9 Ti 0.90992611986020 0.69305792972996 0.35787618686783 47.867 > 9 10 Ti 0.90992611986020 0.30694207027004 0.85787618686783 47.867 > 10 11 Ti 0.59007388013980 0.80694207027004 0.85787618686783 47.867 > 11 12 Ti 0.59007388013980 0.19305792972996 0.35787618686783 47.867 > 12 13 Ti 0.40992611986020 0.80694207027004 0.64212381313217 47.867 > 13 14 Ti 0.40992611986020 0.19305792972996 0.14212381313217 47.867 > 14 15 Ti 0.09007388013980 0.69305792972996 0.14212381313217 47.867 > 15 16 Ti 0.09007388013980 0.30694207027004 0.64212381313217 47.867 > 16 *17 O 0.00000000000000 0.77235436723733 0.25000000000000 15.999 > 17 18 O 0.00000000000000 0.22764563276267 0.75000000000000 15.999 > 18 *19 O 0.90665437959978 0.81311215711949 0.06282018823762 15.999 > 19 20 O 0.90665437959978 0.18688784288051 0.56282018823762 15.999 > 20 *21 O 0.87257103873882 0.34928633194160 0.37472540053917 15.999 > 21 22 O 0.87257103873882 0.65071366805840 0.87472540053917 15.999 > 22 23 O 0.62742896126118 0.84928633194160 0.37472540053917 15.999 > 23 24 O 0.62742896126118 0.15071366805840 0.87472540053917 15.999 > 24 25 O 0.59334562040022 0.68688784288051 0.56282018823762 15.999 > 25 26 O 0.59334562040022 0.31311215711949 0.06282018823762 15.999 > 26 27 O 0.50000000000000 0.72764563276267 0.75000000000000 15.999 > 27 28 O 0.50000000000000 0.27235436723733 0.25000000000000 15.999 > 28 29 O 0.40665437959978 0.31311215711949 0.43717981176238 15.999 > 29 30 O 0.40665437959978 0.68688784288051 0.93717981176238 15.999 > 30 31 O 0.37257103873882 0.84928633194160 0.12527459946083 15.999 > 31 32 O 0.37257103873882 0.15071366805840 0.62527459946083 15.999 > 32 33 O 0.12742896126118 0.34928633194160 0.12527459946083 15.999 > 33 34 O 0.12742896126118 0.65071366805840 0.62527459946083 15.999 > 34 35 O 0.09334562040022 0.81311215711949 0.43717981176238 15.999 > 35 36 O 0.09334562040022 0.18688784288051 0.93717981176238 15.999 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.557034520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.612707139999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.680262680000000 Atomic positions (fractional): *1 Li 0.45264357002061 0.09092402854463 0.04784987970699 6.941 > 1 2 Li 0.95264357002061 0.09092402854463 0.04784987970699 6.941 > 1 3 Li 0.45264357002061 0.59092402854463 0.04784987970699 6.941 > 1 4 Li 0.95264357002061 0.59092402854463 0.04784987970699 6.941 > 1 5 Li 0.45264357002061 0.40907597145537 0.54784987970699 6.941 > 2 6 Li 0.95264357002061 0.40907597145537 0.54784987970699 6.941 > 2 7 Li 0.45264357002061 0.90907597145537 0.54784987970699 6.941 > 2 8 Li 0.95264357002061 0.90907597145537 0.54784987970699 6.941 > 2 9 Li 0.29735642997939 0.34092402854463 0.04784987970699 6.941 > 3 10 Li 0.79735642997939 0.34092402854463 0.04784987970699 6.941 > 3 11 Li 0.29735642997939 0.84092402854463 0.04784987970699 6.941 > 3 12 Li 0.79735642997939 0.84092402854463 0.04784987970699 6.941 > 3 13 Li 0.29735642997939 0.15907597145537 0.54784987970699 6.941 > 4 14 Li 0.79735642997939 0.15907597145537 0.54784987970699 6.941 > 4 15 Li 0.29735642997939 0.65907597145537 0.54784987970699 6.941 > 4 16 Li 0.79735642997939 0.65907597145537 0.54784987970699 6.941 > 4 17 Li 0.20264357002061 0.34092402854463 0.45215012029301 6.941 > 5 18 Li 0.70264357002061 0.34092402854463 0.45215012029301 6.941 > 5 19 Li 0.20264357002061 0.84092402854463 0.45215012029301 6.941 > 5 20 Li 0.70264357002061 0.84092402854463 0.45215012029301 6.941 > 5 21 Li 0.20264357002061 0.15907597145537 0.95215012029301 6.941 > 6 22 Li 0.70264357002061 0.15907597145537 0.95215012029301 6.941 > 6 23 Li 0.20264357002061 0.65907597145537 0.95215012029301 6.941 > 6 24 Li 0.70264357002061 0.65907597145537 0.95215012029301 6.941 > 6 25 Li 0.04735642997939 0.09092402854463 0.45215012029301 6.941 > 7 26 Li 0.54735642997939 0.09092402854463 0.45215012029301 6.941 > 7 27 Li 0.04735642997939 0.59092402854463 0.45215012029301 6.941 > 7 28 Li 0.54735642997939 0.59092402854463 0.45215012029301 6.941 > 7 29 Li 0.04735642997939 0.40907597145537 0.95215012029301 6.941 > 8 30 Li 0.54735642997939 0.40907597145537 0.95215012029301 6.941 > 8 31 Li 0.04735642997939 0.90907597145537 0.95215012029301 6.941 > 8 32 Li 0.54735642997939 0.90907597145537 0.95215012029301 6.941 > 8 *33 Ti 0.45496305993010 0.34652896486498 0.35787618686783 47.867 > 9 34 Ti 0.95496305993010 0.34652896486498 0.35787618686783 47.867 > 9 35 Ti 0.45496305993010 0.84652896486498 0.35787618686783 47.867 > 9 36 Ti 0.95496305993010 0.84652896486498 0.35787618686783 47.867 > 9 37 Ti 0.45496305993010 0.15347103513502 0.85787618686783 47.867 > 10 38 Ti 0.95496305993010 0.15347103513502 0.85787618686783 47.867 > 10 39 Ti 0.45496305993010 0.65347103513502 0.85787618686783 47.867 > 10 40 Ti 0.95496305993010 0.65347103513502 0.85787618686783 47.867 > 10 41 Ti 0.29503694006990 0.40347103513502 0.85787618686783 47.867 > 11 42 Ti 0.79503694006990 0.40347103513502 0.85787618686783 47.867 > 11 43 Ti 0.29503694006990 0.90347103513502 0.85787618686783 47.867 > 11 44 Ti 0.79503694006990 0.90347103513502 0.85787618686783 47.867 > 11 45 Ti 0.29503694006990 0.09652896486498 0.35787618686783 47.867 > 12 46 Ti 0.79503694006990 0.09652896486498 0.35787618686783 47.867 > 12 47 Ti 0.29503694006990 0.59652896486498 0.35787618686783 47.867 > 12 48 Ti 0.79503694006990 0.59652896486498 0.35787618686783 47.867 > 12 49 Ti 0.20496305993010 0.40347103513502 0.64212381313217 47.867 > 13 50 Ti 0.70496305993010 0.40347103513502 0.64212381313217 47.867 > 13 51 Ti 0.20496305993010 0.90347103513502 0.64212381313217 47.867 > 13 52 Ti 0.70496305993010 0.90347103513502 0.64212381313217 47.867 > 13 53 Ti 0.20496305993010 0.09652896486498 0.14212381313217 47.867 > 14 54 Ti 0.70496305993010 0.09652896486498 0.14212381313217 47.867 > 14 55 Ti 0.20496305993010 0.59652896486498 0.14212381313217 47.867 > 14 56 Ti 0.70496305993010 0.59652896486498 0.14212381313217 47.867 > 14 57 Ti 0.04503694006990 0.34652896486498 0.14212381313217 47.867 > 15 58 Ti 0.54503694006990 0.34652896486498 0.14212381313217 47.867 > 15 59 Ti 0.04503694006990 0.84652896486498 0.14212381313217 47.867 > 15 60 Ti 0.54503694006990 0.84652896486498 0.14212381313217 47.867 > 15 61 Ti 0.04503694006990 0.15347103513502 0.64212381313217 47.867 > 16 62 Ti 0.54503694006990 0.15347103513502 0.64212381313217 47.867 > 16 63 Ti 0.04503694006990 0.65347103513502 0.64212381313217 47.867 > 16 64 Ti 0.54503694006990 0.65347103513502 0.64212381313217 47.867 > 16 *65 O 0.00000000000000 0.38617718361867 0.25000000000000 15.999 > 17 66 O 0.50000000000000 0.38617718361867 0.25000000000000 15.999 > 17 67 O 0.00000000000000 0.88617718361867 0.25000000000000 15.999 > 17 68 O 0.50000000000000 0.88617718361867 0.25000000000000 15.999 > 17 69 O 0.00000000000000 0.11382281638133 0.75000000000000 15.999 > 18 70 O 0.50000000000000 0.11382281638133 0.75000000000000 15.999 > 18 71 O 0.00000000000000 0.61382281638133 0.75000000000000 15.999 > 18 72 O 0.50000000000000 0.61382281638133 0.75000000000000 15.999 > 18 *73 O 0.45332718979989 0.40655607855974 0.06282018823762 15.999 > 19 74 O 0.95332718979989 0.40655607855974 0.06282018823762 15.999 > 19 75 O 0.45332718979989 0.90655607855974 0.06282018823762 15.999 > 19 76 O 0.95332718979989 0.90655607855974 0.06282018823762 15.999 > 19 77 O 0.45332718979989 0.09344392144026 0.56282018823762 15.999 > 20 78 O 0.95332718979989 0.09344392144026 0.56282018823762 15.999 > 20 79 O 0.45332718979989 0.59344392144026 0.56282018823762 15.999 > 20 80 O 0.95332718979989 0.59344392144026 0.56282018823762 15.999 > 20 *81 O 0.43628551936941 0.17464316597080 0.37472540053917 15.999 > 21 82 O 0.93628551936941 0.17464316597080 0.37472540053917 15.999 > 21 83 O 0.43628551936941 0.67464316597080 0.37472540053917 15.999 > 21 84 O 0.93628551936941 0.67464316597080 0.37472540053917 15.999 > 21 85 O 0.43628551936941 0.32535683402920 0.87472540053917 15.999 > 22 86 O 0.93628551936941 0.32535683402920 0.87472540053917 15.999 > 22 87 O 0.43628551936941 0.82535683402920 0.87472540053917 15.999 > 22 88 O 0.93628551936941 0.82535683402920 0.87472540053917 15.999 > 22 89 O 0.31371448063059 0.42464316597080 0.37472540053917 15.999 > 23 90 O 0.81371448063059 0.42464316597080 0.37472540053917 15.999 > 23 91 O 0.31371448063059 0.92464316597080 0.37472540053917 15.999 > 23 92 O 0.81371448063059 0.92464316597080 0.37472540053917 15.999 > 23 93 O 0.31371448063059 0.07535683402920 0.87472540053917 15.999 > 24 94 O 0.81371448063059 0.07535683402920 0.87472540053917 15.999 > 24 95 O 0.31371448063059 0.57535683402920 0.87472540053917 15.999 > 24 96 O 0.81371448063059 0.57535683402920 0.87472540053917 15.999 > 24 97 O 0.29667281020011 0.34344392144026 0.56282018823762 15.999 > 25 98 O 0.79667281020011 0.34344392144026 0.56282018823762 15.999 > 25 99 O 0.29667281020011 0.84344392144026 0.56282018823762 15.999 > 25 100 O 0.79667281020011 0.84344392144026 0.56282018823762 15.999 > 25 101 O 0.29667281020011 0.15655607855974 0.06282018823762 15.999 > 26 102 O 0.79667281020011 0.15655607855974 0.06282018823762 15.999 > 26 103 O 0.29667281020011 0.65655607855974 0.06282018823762 15.999 > 26 104 O 0.79667281020011 0.65655607855974 0.06282018823762 15.999 > 26 105 O 0.25000000000000 0.36382281638133 0.75000000000000 15.999 > 27 106 O 0.75000000000000 0.36382281638133 0.75000000000000 15.999 > 27 107 O 0.25000000000000 0.86382281638133 0.75000000000000 15.999 > 27 108 O 0.75000000000000 0.86382281638133 0.75000000000000 15.999 > 27 109 O 0.25000000000000 0.13617718361867 0.25000000000000 15.999 > 28 110 O 0.75000000000000 0.13617718361867 0.25000000000000 15.999 > 28 111 O 0.25000000000000 0.63617718361867 0.25000000000000 15.999 > 28 112 O 0.75000000000000 0.63617718361867 0.25000000000000 15.999 > 28 113 O 0.20332718979989 0.15655607855974 0.43717981176238 15.999 > 29 114 O 0.70332718979989 0.15655607855974 0.43717981176238 15.999 > 29 115 O 0.20332718979989 0.65655607855974 0.43717981176238 15.999 > 29 116 O 0.70332718979989 0.65655607855974 0.43717981176238 15.999 > 29 117 O 0.20332718979989 0.34344392144026 0.93717981176238 15.999 > 30 118 O 0.70332718979989 0.34344392144026 0.93717981176238 15.999 > 30 119 O 0.20332718979989 0.84344392144026 0.93717981176238 15.999 > 30 120 O 0.70332718979989 0.84344392144026 0.93717981176238 15.999 > 30 121 O 0.18628551936941 0.42464316597080 0.12527459946083 15.999 > 31 122 O 0.68628551936941 0.42464316597080 0.12527459946083 15.999 > 31 123 O 0.18628551936941 0.92464316597080 0.12527459946083 15.999 > 31 124 O 0.68628551936941 0.92464316597080 0.12527459946083 15.999 > 31 125 O 0.18628551936941 0.07535683402920 0.62527459946083 15.999 > 32 126 O 0.68628551936941 0.07535683402920 0.62527459946083 15.999 > 32 127 O 0.18628551936941 0.57535683402920 0.62527459946083 15.999 > 32 128 O 0.68628551936941 0.57535683402920 0.62527459946083 15.999 > 32 129 O 0.06371448063059 0.17464316597080 0.12527459946083 15.999 > 33 130 O 0.56371448063059 0.17464316597080 0.12527459946083 15.999 > 33 131 O 0.06371448063059 0.67464316597080 0.12527459946083 15.999 > 33 132 O 0.56371448063059 0.67464316597080 0.12527459946083 15.999 > 33 133 O 0.06371448063059 0.32535683402920 0.62527459946083 15.999 > 34 134 O 0.56371448063059 0.32535683402920 0.62527459946083 15.999 > 34 135 O 0.06371448063059 0.82535683402920 0.62527459946083 15.999 > 34 136 O 0.56371448063059 0.82535683402920 0.62527459946083 15.999 > 34 137 O 0.04667281020011 0.40655607855974 0.43717981176238 15.999 > 35 138 O 0.54667281020011 0.40655607855974 0.43717981176238 15.999 > 35 139 O 0.04667281020011 0.90655607855974 0.43717981176238 15.999 > 35 140 O 0.54667281020011 0.90655607855974 0.43717981176238 15.999 > 35 141 O 0.04667281020011 0.09344392144026 0.93717981176238 15.999 > 36 142 O 0.54667281020011 0.09344392144026 0.93717981176238 15.999 > 36 143 O 0.04667281020011 0.59344392144026 0.93717981176238 15.999 > 36 144 O 0.54667281020011 0.59344392144026 0.93717981176238 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2696286 0.0000000 0.0000000 0.0000000 3.5446378 0.0000000 0.0000000 0.0000000 3.7057055 -------------------------- Born effective charges -------------------------- 1 Li 1.1150948 -0.1222155 0.1446178 0.1473386 1.0451598 0.0968097 -0.2386654 -0.0437734 1.3253647 2 Li 1.1150948 0.1222155 0.1446178 -0.1473386 1.0451598 -0.0968097 -0.2386654 0.0437734 1.3253647 3 Li 1.1150948 0.1222155 -0.1446178 -0.1473386 1.0451598 0.0968097 0.2386654 -0.0437734 1.3253647 4 Li 1.1150948 -0.1222155 -0.1446178 0.1473386 1.0451598 -0.0968097 0.2386654 0.0437734 1.3253647 5 Li 1.1150948 -0.1222155 -0.1446178 0.1473386 1.0451598 -0.0968097 0.2386654 0.0437734 1.3253647 6 Li 1.1150948 0.1222155 -0.1446178 -0.1473386 1.0451598 0.0968097 0.2386654 -0.0437734 1.3253647 7 Li 1.1150948 0.1222155 0.1446178 -0.1473386 1.0451598 -0.0968097 -0.2386654 0.0437734 1.3253647 8 Li 1.1150948 -0.1222155 0.1446178 0.1473386 1.0451598 0.0968097 -0.2386654 -0.0437734 1.3253647 9 Ti 3.4281023 0.6469947 -0.4076696 -0.7091511 4.0031726 0.0617020 -0.0301673 -0.0388067 4.0493025 10 Ti 3.4281023 -0.6469947 -0.4076696 0.7091511 4.0031726 -0.0617020 -0.0301673 0.0388067 4.0493025 11 Ti 3.4281023 0.6469947 0.4076696 -0.7091511 4.0031726 -0.0617020 0.0301673 0.0388067 4.0493025 12 Ti 3.4281023 -0.6469947 0.4076696 0.7091511 4.0031726 0.0617020 0.0301673 -0.0388067 4.0493025 13 Ti 3.4281023 -0.6469947 0.4076696 0.7091511 4.0031726 0.0617020 0.0301673 -0.0388067 4.0493025 14 Ti 3.4281023 0.6469947 0.4076696 -0.7091511 4.0031726 -0.0617020 0.0301673 0.0388067 4.0493025 15 Ti 3.4281023 -0.6469947 -0.4076696 0.7091511 4.0031726 -0.0617020 -0.0301673 0.0388067 4.0493025 16 Ti 3.4281023 0.6469947 -0.4076696 -0.7091511 4.0031726 0.0617020 -0.0301673 -0.0388067 4.0493025 17 O -1.1397755 0.0000000 1.6701060 0.0000000 -0.8253500 0.0000000 1.1798049 0.0000000 -4.2988720 18 O -1.1397755 0.0000000 1.6701060 0.0000000 -0.8253500 0.0000000 1.1798049 0.0000000 -4.2988720 19 O -1.8677359 0.4321210 -0.8640537 0.1570893 -1.3082596 0.2702101 -0.8287710 0.6140919 -2.3439313 20 O -1.8677359 -0.4321210 -0.8640537 -0.1570893 -1.3082596 -0.2702101 -0.8287710 -0.6140919 -2.3439313 21 O -2.1055734 -1.2208106 -0.1969838 -1.3084446 -3.3273979 0.1468315 -0.1918681 0.1758061 -0.8812998 22 O -2.1055734 1.2208106 -0.1969838 1.3084446 -3.3273979 -0.1468315 -0.1918681 -0.1758061 -0.8812998 23 O -2.1055734 1.2208106 0.1969838 1.3084446 -3.3273979 0.1468315 0.1918681 0.1758061 -0.8812998 24 O -2.1055734 -1.2208106 0.1969838 -1.3084446 -3.3273979 -0.1468315 0.1918681 -0.1758061 -0.8812998 25 O -1.8677359 0.4321210 0.8640537 0.1570893 -1.3082596 -0.2702101 0.8287710 -0.6140919 -2.3439313 26 O -1.8677359 -0.4321210 0.8640537 -0.1570893 -1.3082596 0.2702101 0.8287710 0.6140919 -2.3439313 27 O -1.1397755 0.0000000 -1.6701060 0.0000000 -0.8253500 0.0000000 -1.1798049 0.0000000 -4.2988720 28 O -1.1397755 0.0000000 -1.6701060 0.0000000 -0.8253500 0.0000000 -1.1798049 0.0000000 -4.2988720 29 O -1.8677359 0.4321210 0.8640537 0.1570893 -1.3082596 -0.2702101 0.8287710 -0.6140919 -2.3439313 30 O -1.8677359 -0.4321210 0.8640537 -0.1570893 -1.3082596 0.2702101 0.8287710 0.6140919 -2.3439313 31 O -2.1055734 -1.2208106 0.1969838 -1.3084446 -3.3273979 -0.1468315 0.1918681 -0.1758061 -0.8812998 32 O -2.1055734 1.2208106 0.1969838 1.3084446 -3.3273979 0.1468315 0.1918681 0.1758061 -0.8812998 33 O -2.1055734 1.2208106 -0.1969838 1.3084446 -3.3273979 -0.1468315 -0.1918681 -0.1758061 -0.8812998 34 O -2.1055734 -1.2208106 -0.1969838 -1.3084446 -3.3273979 0.1468315 -0.1918681 0.1758061 -0.8812998 35 O -1.8677359 -0.4321210 -0.8640537 -0.1570893 -1.3082596 -0.2702101 -0.8287710 -0.6140919 -2.3439313 36 O -1.8677359 0.4321210 -0.8640537 0.1570893 -1.3082596 0.2702101 -0.8287710 0.6140919 -2.3439313 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3053 Number of blocks in projector: 3053 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 144 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 644 / 644 (1) 136 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 644 / 644 (1) 138 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 371 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 371 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 371 Use standard eigh solver. Tree of FC basis block matrices: - (3053, 3012), data: False |-- (371, 366), data: True |-- (371, 366), data: True |-- (371, 366), data: True |-- (644, 636), data: False |-- (644, 6), data: (644, 14) @ (14, 6) |-- (144, 138), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (644, 636), data: False |-- (644, 8), data: (644, 16) @ (16, 8) |-- (144, 136), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (652, 642), data: False |-- (652, 8), data: (652, 18) @ (18, 8) |-- (152, 144), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.319 Solver_block: 200 / 560 - Time: 1.043 Solver_block: 300 / 560 - Time: 1.056 Solver_block: 400 / 560 - Time: 1.075 Solver_block: 500 / 560 - Time: 1.069 Solver_block: 560 / 560 - Time: 0.694 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.384 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3053 Number of blocks in projector: 3053 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 144 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 644 / 644 (1) 136 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 644 / 644 (1) 138 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 371 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 371 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 371 Use standard eigh solver. Tree of FC basis block matrices: - (3053, 3012), data: False |-- (371, 366), data: True |-- (371, 366), data: True |-- (371, 366), data: True |-- (644, 636), data: False |-- (644, 6), data: (644, 14) @ (14, 6) |-- (144, 138), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (644, 636), data: False |-- (644, 8), data: (644, 16) @ (16, 8) |-- (144, 136), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (652, 642), data: False |-- (652, 8), data: (652, 18) @ (18, 8) |-- (152, 144), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 02:39:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:39:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.778517260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.306353569999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.680262680000000 Atomic positions (fractional): 1 Li 0.90528714004121 0.18184805708926 0.04784987970699 6.941 2 Li 0.90528714004121 0.81815194291074 0.54784987970699 6.941 3 Li 0.59471285995879 0.68184805708926 0.04784987970699 6.941 4 Li 0.59471285995879 0.31815194291074 0.54784987970699 6.941 5 Li 0.40528714004121 0.68184805708926 0.45215012029301 6.941 6 Li 0.40528714004121 0.31815194291074 0.95215012029301 6.941 7 Li 0.09471285995879 0.18184805708926 0.45215012029301 6.941 8 Li 0.09471285995879 0.81815194291074 0.95215012029301 6.941 9 Ti 0.90992611986020 0.69305792972996 0.35787618686783 47.867 10 Ti 0.90992611986020 0.30694207027004 0.85787618686783 47.867 11 Ti 0.59007388013980 0.80694207027004 0.85787618686783 47.867 12 Ti 0.59007388013980 0.19305792972996 0.35787618686783 47.867 13 Ti 0.40992611986020 0.80694207027004 0.64212381313217 47.867 14 Ti 0.40992611986020 0.19305792972996 0.14212381313217 47.867 15 Ti 0.09007388013980 0.69305792972996 0.14212381313217 47.867 16 Ti 0.09007388013980 0.30694207027004 0.64212381313217 47.867 17 O 0.00000000000000 0.77235436723733 0.25000000000000 15.999 18 O 0.00000000000000 0.22764563276267 0.75000000000000 15.999 19 O 0.90665437959978 0.81311215711949 0.06282018823762 15.999 20 O 0.90665437959978 0.18688784288051 0.56282018823762 15.999 21 O 0.87257103873882 0.34928633194160 0.37472540053917 15.999 22 O 0.87257103873882 0.65071366805840 0.87472540053917 15.999 23 O 0.62742896126118 0.84928633194160 0.37472540053917 15.999 24 O 0.62742896126118 0.15071366805840 0.87472540053917 15.999 25 O 0.59334562040022 0.68688784288051 0.56282018823762 15.999 26 O 0.59334562040022 0.31311215711949 0.06282018823762 15.999 27 O 0.50000000000000 0.72764563276267 0.75000000000000 15.999 28 O 0.50000000000000 0.27235436723733 0.25000000000000 15.999 29 O 0.40665437959978 0.31311215711949 0.43717981176238 15.999 30 O 0.40665437959978 0.68688784288051 0.93717981176238 15.999 31 O 0.37257103873882 0.84928633194160 0.12527459946083 15.999 32 O 0.37257103873882 0.15071366805840 0.62527459946083 15.999 33 O 0.12742896126118 0.34928633194160 0.12527459946083 15.999 34 O 0.12742896126118 0.65071366805840 0.62527459946083 15.999 35 O 0.09334562040022 0.81311215711949 0.43717981176238 15.999 36 O 0.09334562040022 0.18688784288051 0.93717981176238 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.557034520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.612707139999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.680262680000000 Atomic positions (fractional): 1 Li 0.45264357002061 0.09092402854463 0.04784987970699 6.941 > 1 2 Li 0.95264357002061 0.09092402854463 0.04784987970699 6.941 > 1 3 Li 0.45264357002061 0.59092402854463 0.04784987970699 6.941 > 1 4 Li 0.95264357002061 0.59092402854463 0.04784987970699 6.941 > 1 5 Li 0.45264357002061 0.40907597145537 0.54784987970699 6.941 > 5 6 Li 0.95264357002061 0.40907597145537 0.54784987970699 6.941 > 5 7 Li 0.45264357002061 0.90907597145537 0.54784987970699 6.941 > 5 8 Li 0.95264357002061 0.90907597145537 0.54784987970699 6.941 > 5 9 Li 0.29735642997939 0.34092402854463 0.04784987970699 6.941 > 9 10 Li 0.79735642997939 0.34092402854463 0.04784987970699 6.941 > 9 11 Li 0.29735642997939 0.84092402854463 0.04784987970699 6.941 > 9 12 Li 0.79735642997939 0.84092402854463 0.04784987970699 6.941 > 9 13 Li 0.29735642997939 0.15907597145537 0.54784987970699 6.941 > 13 14 Li 0.79735642997939 0.15907597145537 0.54784987970699 6.941 > 13 15 Li 0.29735642997939 0.65907597145537 0.54784987970699 6.941 > 13 16 Li 0.79735642997939 0.65907597145537 0.54784987970699 6.941 > 13 17 Li 0.20264357002061 0.34092402854463 0.45215012029301 6.941 > 17 18 Li 0.70264357002061 0.34092402854463 0.45215012029301 6.941 > 17 19 Li 0.20264357002061 0.84092402854463 0.45215012029301 6.941 > 17 20 Li 0.70264357002061 0.84092402854463 0.45215012029301 6.941 > 17 21 Li 0.20264357002061 0.15907597145537 0.95215012029301 6.941 > 21 22 Li 0.70264357002061 0.15907597145537 0.95215012029301 6.941 > 21 23 Li 0.20264357002061 0.65907597145537 0.95215012029301 6.941 > 21 24 Li 0.70264357002061 0.65907597145537 0.95215012029301 6.941 > 21 25 Li 0.04735642997939 0.09092402854463 0.45215012029301 6.941 > 25 26 Li 0.54735642997939 0.09092402854463 0.45215012029301 6.941 > 25 27 Li 0.04735642997939 0.59092402854463 0.45215012029301 6.941 > 25 28 Li 0.54735642997939 0.59092402854463 0.45215012029301 6.941 > 25 29 Li 0.04735642997939 0.40907597145537 0.95215012029301 6.941 > 29 30 Li 0.54735642997939 0.40907597145537 0.95215012029301 6.941 > 29 31 Li 0.04735642997939 0.90907597145537 0.95215012029301 6.941 > 29 32 Li 0.54735642997939 0.90907597145537 0.95215012029301 6.941 > 29 33 Ti 0.45496305993010 0.34652896486498 0.35787618686783 47.867 > 33 34 Ti 0.95496305993010 0.34652896486498 0.35787618686783 47.867 > 33 35 Ti 0.45496305993010 0.84652896486498 0.35787618686783 47.867 > 33 36 Ti 0.95496305993010 0.84652896486498 0.35787618686783 47.867 > 33 37 Ti 0.45496305993010 0.15347103513502 0.85787618686783 47.867 > 37 38 Ti 0.95496305993010 0.15347103513502 0.85787618686783 47.867 > 37 39 Ti 0.45496305993010 0.65347103513502 0.85787618686783 47.867 > 37 40 Ti 0.95496305993010 0.65347103513502 0.85787618686783 47.867 > 37 41 Ti 0.29503694006990 0.40347103513502 0.85787618686783 47.867 > 41 42 Ti 0.79503694006990 0.40347103513502 0.85787618686783 47.867 > 41 43 Ti 0.29503694006990 0.90347103513502 0.85787618686783 47.867 > 41 44 Ti 0.79503694006990 0.90347103513502 0.85787618686783 47.867 > 41 45 Ti 0.29503694006990 0.09652896486498 0.35787618686783 47.867 > 45 46 Ti 0.79503694006990 0.09652896486498 0.35787618686783 47.867 > 45 47 Ti 0.29503694006990 0.59652896486498 0.35787618686783 47.867 > 45 48 Ti 0.79503694006990 0.59652896486498 0.35787618686783 47.867 > 45 49 Ti 0.20496305993010 0.40347103513502 0.64212381313217 47.867 > 49 50 Ti 0.70496305993010 0.40347103513502 0.64212381313217 47.867 > 49 51 Ti 0.20496305993010 0.90347103513502 0.64212381313217 47.867 > 49 52 Ti 0.70496305993010 0.90347103513502 0.64212381313217 47.867 > 49 53 Ti 0.20496305993010 0.09652896486498 0.14212381313217 47.867 > 53 54 Ti 0.70496305993010 0.09652896486498 0.14212381313217 47.867 > 53 55 Ti 0.20496305993010 0.59652896486498 0.14212381313217 47.867 > 53 56 Ti 0.70496305993010 0.59652896486498 0.14212381313217 47.867 > 53 57 Ti 0.04503694006990 0.34652896486498 0.14212381313217 47.867 > 57 58 Ti 0.54503694006990 0.34652896486498 0.14212381313217 47.867 > 57 59 Ti 0.04503694006990 0.84652896486498 0.14212381313217 47.867 > 57 60 Ti 0.54503694006990 0.84652896486498 0.14212381313217 47.867 > 57 61 Ti 0.04503694006990 0.15347103513502 0.64212381313217 47.867 > 61 62 Ti 0.54503694006990 0.15347103513502 0.64212381313217 47.867 > 61 63 Ti 0.04503694006990 0.65347103513502 0.64212381313217 47.867 > 61 64 Ti 0.54503694006990 0.65347103513502 0.64212381313217 47.867 > 61 65 O 0.00000000000000 0.38617718361867 0.25000000000000 15.999 > 65 66 O 0.50000000000000 0.38617718361867 0.25000000000000 15.999 > 65 67 O 0.00000000000000 0.88617718361867 0.25000000000000 15.999 > 65 68 O 0.50000000000000 0.88617718361867 0.25000000000000 15.999 > 65 69 O 0.00000000000000 0.11382281638133 0.75000000000000 15.999 > 69 70 O 0.50000000000000 0.11382281638133 0.75000000000000 15.999 > 69 71 O 0.00000000000000 0.61382281638133 0.75000000000000 15.999 > 69 72 O 0.50000000000000 0.61382281638133 0.75000000000000 15.999 > 69 73 O 0.45332718979989 0.40655607855974 0.06282018823762 15.999 > 73 74 O 0.95332718979989 0.40655607855974 0.06282018823762 15.999 > 73 75 O 0.45332718979989 0.90655607855974 0.06282018823762 15.999 > 73 76 O 0.95332718979989 0.90655607855974 0.06282018823762 15.999 > 73 77 O 0.45332718979989 0.09344392144026 0.56282018823762 15.999 > 77 78 O 0.95332718979989 0.09344392144026 0.56282018823762 15.999 > 77 79 O 0.45332718979989 0.59344392144026 0.56282018823762 15.999 > 77 80 O 0.95332718979989 0.59344392144026 0.56282018823762 15.999 > 77 81 O 0.43628551936941 0.17464316597080 0.37472540053917 15.999 > 81 82 O 0.93628551936941 0.17464316597080 0.37472540053917 15.999 > 81 83 O 0.43628551936941 0.67464316597080 0.37472540053917 15.999 > 81 84 O 0.93628551936941 0.67464316597080 0.37472540053917 15.999 > 81 85 O 0.43628551936941 0.32535683402920 0.87472540053917 15.999 > 85 86 O 0.93628551936941 0.32535683402920 0.87472540053917 15.999 > 85 87 O 0.43628551936941 0.82535683402920 0.87472540053917 15.999 > 85 88 O 0.93628551936941 0.82535683402920 0.87472540053917 15.999 > 85 89 O 0.31371448063059 0.42464316597080 0.37472540053917 15.999 > 89 90 O 0.81371448063059 0.42464316597080 0.37472540053917 15.999 > 89 91 O 0.31371448063059 0.92464316597080 0.37472540053917 15.999 > 89 92 O 0.81371448063059 0.92464316597080 0.37472540053917 15.999 > 89 93 O 0.31371448063059 0.07535683402920 0.87472540053917 15.999 > 93 94 O 0.81371448063059 0.07535683402920 0.87472540053917 15.999 > 93 95 O 0.31371448063059 0.57535683402920 0.87472540053917 15.999 > 93 96 O 0.81371448063059 0.57535683402920 0.87472540053917 15.999 > 93 97 O 0.29667281020011 0.34344392144026 0.56282018823762 15.999 > 97 98 O 0.79667281020011 0.34344392144026 0.56282018823762 15.999 > 97 99 O 0.29667281020011 0.84344392144026 0.56282018823762 15.999 > 97 100 O 0.79667281020011 0.84344392144026 0.56282018823762 15.999 > 97 101 O 0.29667281020011 0.15655607855974 0.06282018823762 15.999 > 101 102 O 0.79667281020011 0.15655607855974 0.06282018823762 15.999 > 101 103 O 0.29667281020011 0.65655607855974 0.06282018823762 15.999 > 101 104 O 0.79667281020011 0.65655607855974 0.06282018823762 15.999 > 101 105 O 0.25000000000000 0.36382281638133 0.75000000000000 15.999 > 105 106 O 0.75000000000000 0.36382281638133 0.75000000000000 15.999 > 105 107 O 0.25000000000000 0.86382281638133 0.75000000000000 15.999 > 105 108 O 0.75000000000000 0.86382281638133 0.75000000000000 15.999 > 105 109 O 0.25000000000000 0.13617718361867 0.25000000000000 15.999 > 109 110 O 0.75000000000000 0.13617718361867 0.25000000000000 15.999 > 109 111 O 0.25000000000000 0.63617718361867 0.25000000000000 15.999 > 109 112 O 0.75000000000000 0.63617718361867 0.25000000000000 15.999 > 109 113 O 0.20332718979989 0.15655607855974 0.43717981176238 15.999 > 113 114 O 0.70332718979989 0.15655607855974 0.43717981176238 15.999 > 113 115 O 0.20332718979989 0.65655607855974 0.43717981176238 15.999 > 113 116 O 0.70332718979989 0.65655607855974 0.43717981176238 15.999 > 113 117 O 0.20332718979989 0.34344392144026 0.93717981176238 15.999 > 117 118 O 0.70332718979989 0.34344392144026 0.93717981176238 15.999 > 117 119 O 0.20332718979989 0.84344392144026 0.93717981176238 15.999 > 117 120 O 0.70332718979989 0.84344392144026 0.93717981176238 15.999 > 117 121 O 0.18628551936941 0.42464316597080 0.12527459946083 15.999 > 121 122 O 0.68628551936941 0.42464316597080 0.12527459946083 15.999 > 121 123 O 0.18628551936941 0.92464316597080 0.12527459946083 15.999 > 121 124 O 0.68628551936941 0.92464316597080 0.12527459946083 15.999 > 121 125 O 0.18628551936941 0.07535683402920 0.62527459946083 15.999 > 125 126 O 0.68628551936941 0.07535683402920 0.62527459946083 15.999 > 125 127 O 0.18628551936941 0.57535683402920 0.62527459946083 15.999 > 125 128 O 0.68628551936941 0.57535683402920 0.62527459946083 15.999 > 125 129 O 0.06371448063059 0.17464316597080 0.12527459946083 15.999 > 129 130 O 0.56371448063059 0.17464316597080 0.12527459946083 15.999 > 129 131 O 0.06371448063059 0.67464316597080 0.12527459946083 15.999 > 129 132 O 0.56371448063059 0.67464316597080 0.12527459946083 15.999 > 129 133 O 0.06371448063059 0.32535683402920 0.62527459946083 15.999 > 133 134 O 0.56371448063059 0.32535683402920 0.62527459946083 15.999 > 133 135 O 0.06371448063059 0.82535683402920 0.62527459946083 15.999 > 133 136 O 0.56371448063059 0.82535683402920 0.62527459946083 15.999 > 133 137 O 0.04667281020011 0.40655607855974 0.43717981176238 15.999 > 137 138 O 0.54667281020011 0.40655607855974 0.43717981176238 15.999 > 137 139 O 0.04667281020011 0.90655607855974 0.43717981176238 15.999 > 137 140 O 0.54667281020011 0.90655607855974 0.43717981176238 15.999 > 137 141 O 0.04667281020011 0.09344392144026 0.93717981176238 15.999 > 141 142 O 0.54667281020011 0.09344392144026 0.93717981176238 15.999 > 141 143 O 0.04667281020011 0.59344392144026 0.93717981176238 15.999 > 141 144 O 0.54667281020011 0.59344392144026 0.93717981176238 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2696286 0.0000000 0.0000000 0.0000000 3.5446378 0.0000000 0.0000000 0.0000000 3.7057055 -------------------------- Born effective charges -------------------------- 1 Li 1.1150948 -0.1222155 0.1446178 0.1473386 1.0451598 0.0968097 -0.2386654 -0.0437734 1.3253647 2 Li 1.1150948 0.1222155 0.1446178 -0.1473386 1.0451598 -0.0968097 -0.2386654 0.0437734 1.3253647 3 Li 1.1150948 0.1222155 -0.1446178 -0.1473386 1.0451598 0.0968097 0.2386654 -0.0437734 1.3253647 4 Li 1.1150948 -0.1222155 -0.1446178 0.1473386 1.0451598 -0.0968097 0.2386654 0.0437734 1.3253647 5 Li 1.1150948 -0.1222155 -0.1446178 0.1473386 1.0451598 -0.0968097 0.2386654 0.0437734 1.3253647 6 Li 1.1150948 0.1222155 -0.1446178 -0.1473386 1.0451598 0.0968097 0.2386654 -0.0437734 1.3253647 7 Li 1.1150948 0.1222155 0.1446178 -0.1473386 1.0451598 -0.0968097 -0.2386654 0.0437734 1.3253647 8 Li 1.1150948 -0.1222155 0.1446178 0.1473386 1.0451598 0.0968097 -0.2386654 -0.0437734 1.3253647 9 Ti 3.4281023 0.6469947 -0.4076696 -0.7091511 4.0031726 0.0617020 -0.0301673 -0.0388067 4.0493025 10 Ti 3.4281023 -0.6469947 -0.4076696 0.7091511 4.0031726 -0.0617020 -0.0301673 0.0388067 4.0493025 11 Ti 3.4281023 0.6469947 0.4076696 -0.7091511 4.0031726 -0.0617020 0.0301673 0.0388067 4.0493025 12 Ti 3.4281023 -0.6469947 0.4076696 0.7091511 4.0031726 0.0617020 0.0301673 -0.0388067 4.0493025 13 Ti 3.4281023 -0.6469947 0.4076696 0.7091511 4.0031726 0.0617020 0.0301673 -0.0388067 4.0493025 14 Ti 3.4281023 0.6469947 0.4076696 -0.7091511 4.0031726 -0.0617020 0.0301673 0.0388067 4.0493025 15 Ti 3.4281023 -0.6469947 -0.4076696 0.7091511 4.0031726 -0.0617020 -0.0301673 0.0388067 4.0493025 16 Ti 3.4281023 0.6469947 -0.4076696 -0.7091511 4.0031726 0.0617020 -0.0301673 -0.0388067 4.0493025 17 O -1.1397755 0.0000000 1.6701060 0.0000000 -0.8253500 0.0000000 1.1798049 0.0000000 -4.2988720 18 O -1.1397755 0.0000000 1.6701060 0.0000000 -0.8253500 0.0000000 1.1798049 0.0000000 -4.2988720 19 O -1.8677359 0.4321210 -0.8640537 0.1570893 -1.3082596 0.2702101 -0.8287710 0.6140919 -2.3439313 20 O -1.8677359 -0.4321210 -0.8640537 -0.1570893 -1.3082596 -0.2702101 -0.8287710 -0.6140919 -2.3439313 21 O -2.1055734 -1.2208106 -0.1969838 -1.3084446 -3.3273979 0.1468315 -0.1918681 0.1758061 -0.8812998 22 O -2.1055734 1.2208106 -0.1969838 1.3084446 -3.3273979 -0.1468315 -0.1918681 -0.1758061 -0.8812998 23 O -2.1055734 1.2208106 0.1969838 1.3084446 -3.3273979 0.1468315 0.1918681 0.1758061 -0.8812998 24 O -2.1055734 -1.2208106 0.1969838 -1.3084446 -3.3273979 -0.1468315 0.1918681 -0.1758061 -0.8812998 25 O -1.8677359 0.4321210 0.8640537 0.1570893 -1.3082596 -0.2702101 0.8287710 -0.6140919 -2.3439313 26 O -1.8677359 -0.4321210 0.8640537 -0.1570893 -1.3082596 0.2702101 0.8287710 0.6140919 -2.3439313 27 O -1.1397755 0.0000000 -1.6701060 0.0000000 -0.8253500 0.0000000 -1.1798049 0.0000000 -4.2988720 28 O -1.1397755 0.0000000 -1.6701060 0.0000000 -0.8253500 0.0000000 -1.1798049 0.0000000 -4.2988720 29 O -1.8677359 0.4321210 0.8640537 0.1570893 -1.3082596 -0.2702101 0.8287710 -0.6140919 -2.3439313 30 O -1.8677359 -0.4321210 0.8640537 -0.1570893 -1.3082596 0.2702101 0.8287710 0.6140919 -2.3439313 31 O -2.1055734 -1.2208106 0.1969838 -1.3084446 -3.3273979 -0.1468315 0.1918681 -0.1758061 -0.8812998 32 O -2.1055734 1.2208106 0.1969838 1.3084446 -3.3273979 0.1468315 0.1918681 0.1758061 -0.8812998 33 O -2.1055734 1.2208106 -0.1969838 1.3084446 -3.3273979 -0.1468315 -0.1918681 -0.1758061 -0.8812998 34 O -2.1055734 -1.2208106 -0.1969838 -1.3084446 -3.3273979 0.1468315 -0.1918681 0.1758061 -0.8812998 35 O -1.8677359 -0.4321210 -0.8640537 -0.1570893 -1.3082596 -0.2702101 -0.8287710 -0.6140919 -2.3439313 36 O -1.8677359 0.4321210 -0.8640537 0.1570893 -1.3082596 0.2702101 -0.8287710 0.6140919 -2.3439313 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) 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 2026-01-09 02:40:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:40:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.778517260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.306353569999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.680262680000000 Atomic positions (fractional): 1 Li 0.90528714004121 0.18184805708926 0.04784987970699 6.941 2 Li 0.90528714004121 0.81815194291074 0.54784987970699 6.941 3 Li 0.59471285995879 0.68184805708926 0.04784987970699 6.941 4 Li 0.59471285995879 0.31815194291074 0.54784987970699 6.941 5 Li 0.40528714004121 0.68184805708926 0.45215012029301 6.941 6 Li 0.40528714004121 0.31815194291074 0.95215012029301 6.941 7 Li 0.09471285995879 0.18184805708926 0.45215012029301 6.941 8 Li 0.09471285995879 0.81815194291074 0.95215012029301 6.941 9 Ti 0.90992611986020 0.69305792972996 0.35787618686783 47.867 10 Ti 0.90992611986020 0.30694207027004 0.85787618686783 47.867 11 Ti 0.59007388013980 0.80694207027004 0.85787618686783 47.867 12 Ti 0.59007388013980 0.19305792972996 0.35787618686783 47.867 13 Ti 0.40992611986020 0.80694207027004 0.64212381313217 47.867 14 Ti 0.40992611986020 0.19305792972996 0.14212381313217 47.867 15 Ti 0.09007388013980 0.69305792972996 0.14212381313217 47.867 16 Ti 0.09007388013980 0.30694207027004 0.64212381313217 47.867 17 O 0.00000000000000 0.77235436723733 0.25000000000000 15.999 18 O 0.00000000000000 0.22764563276267 0.75000000000000 15.999 19 O 0.90665437959978 0.81311215711949 0.06282018823762 15.999 20 O 0.90665437959978 0.18688784288051 0.56282018823762 15.999 21 O 0.87257103873882 0.34928633194160 0.37472540053917 15.999 22 O 0.87257103873882 0.65071366805840 0.87472540053917 15.999 23 O 0.62742896126118 0.84928633194160 0.37472540053917 15.999 24 O 0.62742896126118 0.15071366805840 0.87472540053917 15.999 25 O 0.59334562040022 0.68688784288051 0.56282018823762 15.999 26 O 0.59334562040022 0.31311215711949 0.06282018823762 15.999 27 O 0.50000000000000 0.72764563276267 0.75000000000000 15.999 28 O 0.50000000000000 0.27235436723733 0.25000000000000 15.999 29 O 0.40665437959978 0.31311215711949 0.43717981176238 15.999 30 O 0.40665437959978 0.68688784288051 0.93717981176238 15.999 31 O 0.37257103873882 0.84928633194160 0.12527459946083 15.999 32 O 0.37257103873882 0.15071366805840 0.62527459946083 15.999 33 O 0.12742896126118 0.34928633194160 0.12527459946083 15.999 34 O 0.12742896126118 0.65071366805840 0.62527459946083 15.999 35 O 0.09334562040022 0.81311215711949 0.43717981176238 15.999 36 O 0.09334562040022 0.18688784288051 0.93717981176238 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.557034520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.612707139999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.680262680000000 Atomic positions (fractional): 1 Li 0.45264357002061 0.09092402854463 0.04784987970699 6.941 > 1 2 Li 0.95264357002061 0.09092402854463 0.04784987970699 6.941 > 1 3 Li 0.45264357002061 0.59092402854463 0.04784987970699 6.941 > 1 4 Li 0.95264357002061 0.59092402854463 0.04784987970699 6.941 > 1 5 Li 0.45264357002061 0.40907597145537 0.54784987970699 6.941 > 5 6 Li 0.95264357002061 0.40907597145537 0.54784987970699 6.941 > 5 7 Li 0.45264357002061 0.90907597145537 0.54784987970699 6.941 > 5 8 Li 0.95264357002061 0.90907597145537 0.54784987970699 6.941 > 5 9 Li 0.29735642997939 0.34092402854463 0.04784987970699 6.941 > 9 10 Li 0.79735642997939 0.34092402854463 0.04784987970699 6.941 > 9 11 Li 0.29735642997939 0.84092402854463 0.04784987970699 6.941 > 9 12 Li 0.79735642997939 0.84092402854463 0.04784987970699 6.941 > 9 13 Li 0.29735642997939 0.15907597145537 0.54784987970699 6.941 > 13 14 Li 0.79735642997939 0.15907597145537 0.54784987970699 6.941 > 13 15 Li 0.29735642997939 0.65907597145537 0.54784987970699 6.941 > 13 16 Li 0.79735642997939 0.65907597145537 0.54784987970699 6.941 > 13 17 Li 0.20264357002061 0.34092402854463 0.45215012029301 6.941 > 17 18 Li 0.70264357002061 0.34092402854463 0.45215012029301 6.941 > 17 19 Li 0.20264357002061 0.84092402854463 0.45215012029301 6.941 > 17 20 Li 0.70264357002061 0.84092402854463 0.45215012029301 6.941 > 17 21 Li 0.20264357002061 0.15907597145537 0.95215012029301 6.941 > 21 22 Li 0.70264357002061 0.15907597145537 0.95215012029301 6.941 > 21 23 Li 0.20264357002061 0.65907597145537 0.95215012029301 6.941 > 21 24 Li 0.70264357002061 0.65907597145537 0.95215012029301 6.941 > 21 25 Li 0.04735642997939 0.09092402854463 0.45215012029301 6.941 > 25 26 Li 0.54735642997939 0.09092402854463 0.45215012029301 6.941 > 25 27 Li 0.04735642997939 0.59092402854463 0.45215012029301 6.941 > 25 28 Li 0.54735642997939 0.59092402854463 0.45215012029301 6.941 > 25 29 Li 0.04735642997939 0.40907597145537 0.95215012029301 6.941 > 29 30 Li 0.54735642997939 0.40907597145537 0.95215012029301 6.941 > 29 31 Li 0.04735642997939 0.90907597145537 0.95215012029301 6.941 > 29 32 Li 0.54735642997939 0.90907597145537 0.95215012029301 6.941 > 29 33 Ti 0.45496305993010 0.34652896486498 0.35787618686783 47.867 > 33 34 Ti 0.95496305993010 0.34652896486498 0.35787618686783 47.867 > 33 35 Ti 0.45496305993010 0.84652896486498 0.35787618686783 47.867 > 33 36 Ti 0.95496305993010 0.84652896486498 0.35787618686783 47.867 > 33 37 Ti 0.45496305993010 0.15347103513502 0.85787618686783 47.867 > 37 38 Ti 0.95496305993010 0.15347103513502 0.85787618686783 47.867 > 37 39 Ti 0.45496305993010 0.65347103513502 0.85787618686783 47.867 > 37 40 Ti 0.95496305993010 0.65347103513502 0.85787618686783 47.867 > 37 41 Ti 0.29503694006990 0.40347103513502 0.85787618686783 47.867 > 41 42 Ti 0.79503694006990 0.40347103513502 0.85787618686783 47.867 > 41 43 Ti 0.29503694006990 0.90347103513502 0.85787618686783 47.867 > 41 44 Ti 0.79503694006990 0.90347103513502 0.85787618686783 47.867 > 41 45 Ti 0.29503694006990 0.09652896486498 0.35787618686783 47.867 > 45 46 Ti 0.79503694006990 0.09652896486498 0.35787618686783 47.867 > 45 47 Ti 0.29503694006990 0.59652896486498 0.35787618686783 47.867 > 45 48 Ti 0.79503694006990 0.59652896486498 0.35787618686783 47.867 > 45 49 Ti 0.20496305993010 0.40347103513502 0.64212381313217 47.867 > 49 50 Ti 0.70496305993010 0.40347103513502 0.64212381313217 47.867 > 49 51 Ti 0.20496305993010 0.90347103513502 0.64212381313217 47.867 > 49 52 Ti 0.70496305993010 0.90347103513502 0.64212381313217 47.867 > 49 53 Ti 0.20496305993010 0.09652896486498 0.14212381313217 47.867 > 53 54 Ti 0.70496305993010 0.09652896486498 0.14212381313217 47.867 > 53 55 Ti 0.20496305993010 0.59652896486498 0.14212381313217 47.867 > 53 56 Ti 0.70496305993010 0.59652896486498 0.14212381313217 47.867 > 53 57 Ti 0.04503694006990 0.34652896486498 0.14212381313217 47.867 > 57 58 Ti 0.54503694006990 0.34652896486498 0.14212381313217 47.867 > 57 59 Ti 0.04503694006990 0.84652896486498 0.14212381313217 47.867 > 57 60 Ti 0.54503694006990 0.84652896486498 0.14212381313217 47.867 > 57 61 Ti 0.04503694006990 0.15347103513502 0.64212381313217 47.867 > 61 62 Ti 0.54503694006990 0.15347103513502 0.64212381313217 47.867 > 61 63 Ti 0.04503694006990 0.65347103513502 0.64212381313217 47.867 > 61 64 Ti 0.54503694006990 0.65347103513502 0.64212381313217 47.867 > 61 65 O 0.00000000000000 0.38617718361867 0.25000000000000 15.999 > 65 66 O 0.50000000000000 0.38617718361867 0.25000000000000 15.999 > 65 67 O 0.00000000000000 0.88617718361867 0.25000000000000 15.999 > 65 68 O 0.50000000000000 0.88617718361867 0.25000000000000 15.999 > 65 69 O 0.00000000000000 0.11382281638133 0.75000000000000 15.999 > 69 70 O 0.50000000000000 0.11382281638133 0.75000000000000 15.999 > 69 71 O 0.00000000000000 0.61382281638133 0.75000000000000 15.999 > 69 72 O 0.50000000000000 0.61382281638133 0.75000000000000 15.999 > 69 73 O 0.45332718979989 0.40655607855974 0.06282018823762 15.999 > 73 74 O 0.95332718979989 0.40655607855974 0.06282018823762 15.999 > 73 75 O 0.45332718979989 0.90655607855974 0.06282018823762 15.999 > 73 76 O 0.95332718979989 0.90655607855974 0.06282018823762 15.999 > 73 77 O 0.45332718979989 0.09344392144026 0.56282018823762 15.999 > 77 78 O 0.95332718979989 0.09344392144026 0.56282018823762 15.999 > 77 79 O 0.45332718979989 0.59344392144026 0.56282018823762 15.999 > 77 80 O 0.95332718979989 0.59344392144026 0.56282018823762 15.999 > 77 81 O 0.43628551936941 0.17464316597080 0.37472540053917 15.999 > 81 82 O 0.93628551936941 0.17464316597080 0.37472540053917 15.999 > 81 83 O 0.43628551936941 0.67464316597080 0.37472540053917 15.999 > 81 84 O 0.93628551936941 0.67464316597080 0.37472540053917 15.999 > 81 85 O 0.43628551936941 0.32535683402920 0.87472540053917 15.999 > 85 86 O 0.93628551936941 0.32535683402920 0.87472540053917 15.999 > 85 87 O 0.43628551936941 0.82535683402920 0.87472540053917 15.999 > 85 88 O 0.93628551936941 0.82535683402920 0.87472540053917 15.999 > 85 89 O 0.31371448063059 0.42464316597080 0.37472540053917 15.999 > 89 90 O 0.81371448063059 0.42464316597080 0.37472540053917 15.999 > 89 91 O 0.31371448063059 0.92464316597080 0.37472540053917 15.999 > 89 92 O 0.81371448063059 0.92464316597080 0.37472540053917 15.999 > 89 93 O 0.31371448063059 0.07535683402920 0.87472540053917 15.999 > 93 94 O 0.81371448063059 0.07535683402920 0.87472540053917 15.999 > 93 95 O 0.31371448063059 0.57535683402920 0.87472540053917 15.999 > 93 96 O 0.81371448063059 0.57535683402920 0.87472540053917 15.999 > 93 97 O 0.29667281020011 0.34344392144026 0.56282018823762 15.999 > 97 98 O 0.79667281020011 0.34344392144026 0.56282018823762 15.999 > 97 99 O 0.29667281020011 0.84344392144026 0.56282018823762 15.999 > 97 100 O 0.79667281020011 0.84344392144026 0.56282018823762 15.999 > 97 101 O 0.29667281020011 0.15655607855974 0.06282018823762 15.999 > 101 102 O 0.79667281020011 0.15655607855974 0.06282018823762 15.999 > 101 103 O 0.29667281020011 0.65655607855974 0.06282018823762 15.999 > 101 104 O 0.79667281020011 0.65655607855974 0.06282018823762 15.999 > 101 105 O 0.25000000000000 0.36382281638133 0.75000000000000 15.999 > 105 106 O 0.75000000000000 0.36382281638133 0.75000000000000 15.999 > 105 107 O 0.25000000000000 0.86382281638133 0.75000000000000 15.999 > 105 108 O 0.75000000000000 0.86382281638133 0.75000000000000 15.999 > 105 109 O 0.25000000000000 0.13617718361867 0.25000000000000 15.999 > 109 110 O 0.75000000000000 0.13617718361867 0.25000000000000 15.999 > 109 111 O 0.25000000000000 0.63617718361867 0.25000000000000 15.999 > 109 112 O 0.75000000000000 0.63617718361867 0.25000000000000 15.999 > 109 113 O 0.20332718979989 0.15655607855974 0.43717981176238 15.999 > 113 114 O 0.70332718979989 0.15655607855974 0.43717981176238 15.999 > 113 115 O 0.20332718979989 0.65655607855974 0.43717981176238 15.999 > 113 116 O 0.70332718979989 0.65655607855974 0.43717981176238 15.999 > 113 117 O 0.20332718979989 0.34344392144026 0.93717981176238 15.999 > 117 118 O 0.70332718979989 0.34344392144026 0.93717981176238 15.999 > 117 119 O 0.20332718979989 0.84344392144026 0.93717981176238 15.999 > 117 120 O 0.70332718979989 0.84344392144026 0.93717981176238 15.999 > 117 121 O 0.18628551936941 0.42464316597080 0.12527459946083 15.999 > 121 122 O 0.68628551936941 0.42464316597080 0.12527459946083 15.999 > 121 123 O 0.18628551936941 0.92464316597080 0.12527459946083 15.999 > 121 124 O 0.68628551936941 0.92464316597080 0.12527459946083 15.999 > 121 125 O 0.18628551936941 0.07535683402920 0.62527459946083 15.999 > 125 126 O 0.68628551936941 0.07535683402920 0.62527459946083 15.999 > 125 127 O 0.18628551936941 0.57535683402920 0.62527459946083 15.999 > 125 128 O 0.68628551936941 0.57535683402920 0.62527459946083 15.999 > 125 129 O 0.06371448063059 0.17464316597080 0.12527459946083 15.999 > 129 130 O 0.56371448063059 0.17464316597080 0.12527459946083 15.999 > 129 131 O 0.06371448063059 0.67464316597080 0.12527459946083 15.999 > 129 132 O 0.56371448063059 0.67464316597080 0.12527459946083 15.999 > 129 133 O 0.06371448063059 0.32535683402920 0.62527459946083 15.999 > 133 134 O 0.56371448063059 0.32535683402920 0.62527459946083 15.999 > 133 135 O 0.06371448063059 0.82535683402920 0.62527459946083 15.999 > 133 136 O 0.56371448063059 0.82535683402920 0.62527459946083 15.999 > 133 137 O 0.04667281020011 0.40655607855974 0.43717981176238 15.999 > 137 138 O 0.54667281020011 0.40655607855974 0.43717981176238 15.999 > 137 139 O 0.04667281020011 0.90655607855974 0.43717981176238 15.999 > 137 140 O 0.54667281020011 0.90655607855974 0.43717981176238 15.999 > 137 141 O 0.04667281020011 0.09344392144026 0.93717981176238 15.999 > 141 142 O 0.54667281020011 0.09344392144026 0.93717981176238 15.999 > 141 143 O 0.04667281020011 0.59344392144026 0.93717981176238 15.999 > 141 144 O 0.54667281020011 0.59344392144026 0.93717981176238 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2696286 0.0000000 0.0000000 0.0000000 3.5446378 0.0000000 0.0000000 0.0000000 3.7057055 -------------------------- Born effective charges -------------------------- 1 Li 1.1150948 -0.1222155 0.1446178 0.1473386 1.0451598 0.0968097 -0.2386654 -0.0437734 1.3253647 2 Li 1.1150948 0.1222155 0.1446178 -0.1473386 1.0451598 -0.0968097 -0.2386654 0.0437734 1.3253647 3 Li 1.1150948 0.1222155 -0.1446178 -0.1473386 1.0451598 0.0968097 0.2386654 -0.0437734 1.3253647 4 Li 1.1150948 -0.1222155 -0.1446178 0.1473386 1.0451598 -0.0968097 0.2386654 0.0437734 1.3253647 5 Li 1.1150948 -0.1222155 -0.1446178 0.1473386 1.0451598 -0.0968097 0.2386654 0.0437734 1.3253647 6 Li 1.1150948 0.1222155 -0.1446178 -0.1473386 1.0451598 0.0968097 0.2386654 -0.0437734 1.3253647 7 Li 1.1150948 0.1222155 0.1446178 -0.1473386 1.0451598 -0.0968097 -0.2386654 0.0437734 1.3253647 8 Li 1.1150948 -0.1222155 0.1446178 0.1473386 1.0451598 0.0968097 -0.2386654 -0.0437734 1.3253647 9 Ti 3.4281023 0.6469947 -0.4076696 -0.7091511 4.0031726 0.0617020 -0.0301673 -0.0388067 4.0493025 10 Ti 3.4281023 -0.6469947 -0.4076696 0.7091511 4.0031726 -0.0617020 -0.0301673 0.0388067 4.0493025 11 Ti 3.4281023 0.6469947 0.4076696 -0.7091511 4.0031726 -0.0617020 0.0301673 0.0388067 4.0493025 12 Ti 3.4281023 -0.6469947 0.4076696 0.7091511 4.0031726 0.0617020 0.0301673 -0.0388067 4.0493025 13 Ti 3.4281023 -0.6469947 0.4076696 0.7091511 4.0031726 0.0617020 0.0301673 -0.0388067 4.0493025 14 Ti 3.4281023 0.6469947 0.4076696 -0.7091511 4.0031726 -0.0617020 0.0301673 0.0388067 4.0493025 15 Ti 3.4281023 -0.6469947 -0.4076696 0.7091511 4.0031726 -0.0617020 -0.0301673 0.0388067 4.0493025 16 Ti 3.4281023 0.6469947 -0.4076696 -0.7091511 4.0031726 0.0617020 -0.0301673 -0.0388067 4.0493025 17 O -1.1397755 0.0000000 1.6701060 0.0000000 -0.8253500 0.0000000 1.1798049 0.0000000 -4.2988720 18 O -1.1397755 0.0000000 1.6701060 0.0000000 -0.8253500 0.0000000 1.1798049 0.0000000 -4.2988720 19 O -1.8677359 0.4321210 -0.8640537 0.1570893 -1.3082596 0.2702101 -0.8287710 0.6140919 -2.3439313 20 O -1.8677359 -0.4321210 -0.8640537 -0.1570893 -1.3082596 -0.2702101 -0.8287710 -0.6140919 -2.3439313 21 O -2.1055734 -1.2208106 -0.1969838 -1.3084446 -3.3273979 0.1468315 -0.1918681 0.1758061 -0.8812998 22 O -2.1055734 1.2208106 -0.1969838 1.3084446 -3.3273979 -0.1468315 -0.1918681 -0.1758061 -0.8812998 23 O -2.1055734 1.2208106 0.1969838 1.3084446 -3.3273979 0.1468315 0.1918681 0.1758061 -0.8812998 24 O -2.1055734 -1.2208106 0.1969838 -1.3084446 -3.3273979 -0.1468315 0.1918681 -0.1758061 -0.8812998 25 O -1.8677359 0.4321210 0.8640537 0.1570893 -1.3082596 -0.2702101 0.8287710 -0.6140919 -2.3439313 26 O -1.8677359 -0.4321210 0.8640537 -0.1570893 -1.3082596 0.2702101 0.8287710 0.6140919 -2.3439313 27 O -1.1397755 0.0000000 -1.6701060 0.0000000 -0.8253500 0.0000000 -1.1798049 0.0000000 -4.2988720 28 O -1.1397755 0.0000000 -1.6701060 0.0000000 -0.8253500 0.0000000 -1.1798049 0.0000000 -4.2988720 29 O -1.8677359 0.4321210 0.8640537 0.1570893 -1.3082596 -0.2702101 0.8287710 -0.6140919 -2.3439313 30 O -1.8677359 -0.4321210 0.8640537 -0.1570893 -1.3082596 0.2702101 0.8287710 0.6140919 -2.3439313 31 O -2.1055734 -1.2208106 0.1969838 -1.3084446 -3.3273979 -0.1468315 0.1918681 -0.1758061 -0.8812998 32 O -2.1055734 1.2208106 0.1969838 1.3084446 -3.3273979 0.1468315 0.1918681 0.1758061 -0.8812998 33 O -2.1055734 1.2208106 -0.1969838 1.3084446 -3.3273979 -0.1468315 -0.1918681 -0.1758061 -0.8812998 34 O -2.1055734 -1.2208106 -0.1969838 -1.3084446 -3.3273979 0.1468315 -0.1918681 0.1758061 -0.8812998 35 O -1.8677359 -0.4321210 -0.8640537 -0.1570893 -1.3082596 -0.2702101 -0.8287710 -0.6140919 -2.3439313 36 O -1.8677359 0.4321210 -0.8640537 0.1570893 -1.3082596 0.2702101 -0.8287710 0.6140919 -2.3439313 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 3 ] 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: 0.53, Number of G-points: 299, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 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 1.461 ( 0.000 0.000 0.000) 0.000 1.550 ( 0.000 0.000 0.000) 0.000 1.556 ( 0.000 0.000 0.000) 0.000 2.016 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.318 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.919 ( 0.000 0.000 0.000) 0.000 3.921 ( 0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.415 ( 0.000 0.000 0.000) 0.000 5.029 ( 0.000 0.000 0.000) 0.000 5.202 ( 0.000 0.000 0.000) 0.000 5.296 ( 0.000 0.000 0.000) 0.000 5.358 ( 0.000 0.000 0.000) 0.000 5.373 ( 0.000 0.000 0.000) 0.000 5.868 ( 0.000 0.000 0.000) 0.000 6.132 ( 0.000 0.000 0.000) 0.000 6.203 ( 0.000 0.000 0.000) 0.000 6.653 ( 0.000 0.000 0.000) 0.000 6.781 ( 0.000 0.000 0.000) 0.000 7.036 ( 0.000 0.000 0.000) 0.000 7.354 ( 0.000 0.000 0.000) 0.000 7.551 ( 0.000 0.000 0.000) 0.000 7.578 ( 0.000 0.000 0.000) 0.000 7.625 ( 0.000 0.000 0.000) 0.000 7.667 ( 0.000 0.000 0.000) 0.000 7.822 ( 0.000 0.000 0.000) 0.000 7.936 ( 0.000 0.000 0.000) 0.000 8.118 ( 0.000 0.000 0.000) 0.000 8.252 ( 0.000 0.000 0.000) 0.000 8.390 ( 0.000 0.000 0.000) 0.000 8.479 ( 0.000 0.000 0.000) 0.000 8.601 ( 0.000 0.000 0.000) 0.000 8.868 ( 0.000 0.000 0.000) 0.000 8.990 ( 0.000 0.000 0.000) 0.000 9.080 ( 0.000 0.000 0.000) 0.000 9.319 ( 0.000 0.000 0.000) 0.000 9.401 ( 0.000 0.000 0.000) 0.000 9.683 ( 0.000 0.000 0.000) 0.000 9.885 ( 0.000 0.000 0.000) 0.000 9.942 ( 0.000 0.000 0.000) 0.000 10.218 ( 0.000 0.000 0.000) 0.000 10.358 ( 0.000 0.000 0.000) 0.000 10.437 ( 0.000 0.000 0.000) 0.000 10.518 ( 0.000 0.000 0.000) 0.000 10.672 ( 0.000 0.000 0.000) 0.000 10.817 ( 0.000 0.000 0.000) 0.000 10.876 ( 0.000 0.000 0.000) 0.000 10.976 ( 0.000 0.000 0.000) 0.000 10.979 ( 0.000 0.000 0.000) 0.000 11.264 ( 0.000 0.000 0.000) 0.000 11.904 ( 0.000 0.000 0.000) 0.000 11.906 ( 0.000 0.000 0.000) 0.000 11.947 ( 0.000 0.000 0.000) 0.000 12.026 ( 0.000 0.000 0.000) 0.000 12.201 ( 0.000 0.000 0.000) 0.000 12.268 ( 0.000 0.000 0.000) 0.000 12.361 ( 0.000 0.000 0.000) 0.000 12.730 ( 0.000 0.000 0.000) 0.000 12.782 ( 0.000 0.000 0.000) 0.000 13.147 ( 0.000 0.000 0.000) 0.000 13.312 ( 0.000 0.000 0.000) 0.000 13.316 ( 0.000 0.000 0.000) 0.000 13.372 ( 0.000 0.000 0.000) 0.000 13.529 ( 0.000 0.000 0.000) 0.000 13.730 ( 0.000 0.000 0.000) 0.000 13.994 ( 0.000 0.000 0.000) 0.000 14.037 ( 0.000 0.000 0.000) 0.000 14.461 ( 0.000 0.000 0.000) 0.000 14.513 ( 0.000 0.000 0.000) 0.000 14.519 ( 0.000 0.000 0.000) 0.000 14.541 ( 0.000 0.000 0.000) 0.000 14.638 ( 0.000 0.000 0.000) 0.000 15.993 ( 0.000 0.000 0.000) 0.000 16.157 ( 0.000 0.000 0.000) 0.000 17.456 ( 0.000 0.000 0.000) 0.000 17.720 ( 0.000 0.000 0.000) 0.000 18.002 ( 0.000 0.000 0.000) 0.000 18.034 ( 0.000 0.000 0.000) 0.000 18.131 ( 0.000 0.000 0.000) 0.000 18.141 ( 0.000 0.000 0.000) 0.000 18.835 ( 0.000 0.000 0.000) 0.000 18.843 ( 0.000 0.000 0.000) 0.000 18.853 ( 0.000 0.000 0.000) 0.000 18.860 ( 0.000 0.000 0.000) 0.000 19.620 ( 0.000 0.000 0.000) 0.000 19.642 ( 0.000 0.000 0.000) 0.000 22.103 ( 0.000 0.000 0.000) 0.000 22.341 ( 0.000 0.000 0.000) 0.000 23.070 ( 0.000 0.000 0.000) 0.000 23.377 ( 0.000 0.000 0.000) 0.000 23.492 ( 0.000 0.000 0.000) 0.000 24.818 ( 0.000 0.000 0.000) 0.000 24.964 ( 0.000 0.000 0.000) 0.000 25.518 ( 0.000 0.000 0.000) 0.000 25.816 ( 0.000 0.000 0.000) 0.000 25.979 ( 0.000 0.000 0.000) 0.000 26.017 ( 0.000 0.000 0.000) 0.000 26.447 ( 0.000 0.000 0.000) 0.000 27.584 ( 0.000 0.000 0.000) 0.000 29.697 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 22.331 0.000 0.000) 22.331 0.565 ( 29.989 0.000 0.000) 29.989 1.077 ( 52.539 0.000 0.000) 52.539 1.569 ( 11.170 0.000 0.000) 11.170 1.632 ( 8.100 0.000 0.000) 8.100 1.790 ( 21.529 0.000 0.000) 21.529 2.084 ( 6.858 0.000 0.000) 6.858 2.243 ( 4.057 0.000 0.000) 4.057 2.397 ( 7.457 0.000 0.000) 7.457 2.598 ( 6.733 0.000 0.000) 6.733 3.387 ( -0.122 0.000 0.000) 0.122 3.444 ( -7.621 0.000 0.000) 7.621 3.824 ( 8.111 0.000 0.000) 8.111 3.891 ( -2.946 0.000 0.000) 2.946 3.892 ( -4.435 0.000 0.000) 4.435 4.125 ( -6.912 0.000 0.000) 6.912 4.520 ( 10.821 0.000 0.000) 10.821 5.033 ( 2.272 0.000 0.000) 2.272 5.101 ( -7.594 0.000 0.000) 7.594 5.210 ( -4.885 0.000 0.000) 4.885 5.465 ( 9.815 0.000 0.000) 9.815 5.467 ( 6.342 0.000 0.000) 6.342 5.996 ( 10.248 0.000 0.000) 10.248 6.048 ( -7.825 0.000 0.000) 7.825 6.361 ( 12.738 0.000 0.000) 12.738 6.519 ( -10.390 0.000 0.000) 10.390 6.758 ( -3.032 0.000 0.000) 3.032 6.818 ( -22.566 0.000 0.000) 22.566 7.109 ( -17.676 0.000 0.000) 17.676 7.423 ( -17.064 0.000 0.000) 17.064 7.450 ( -6.958 0.000 0.000) 6.958 7.627 ( 5.475 0.000 0.000) 5.475 7.845 ( 8.540 0.000 0.000) 8.540 7.902 ( 7.622 0.000 0.000) 7.622 8.069 ( -15.032 0.000 0.000) 15.032 8.156 ( 14.971 0.000 0.000) 14.971 8.156 ( 1.255 0.000 0.000) 1.255 8.264 ( -10.291 0.000 0.000) 10.291 8.495 ( 1.851 0.000 0.000) 1.851 8.733 ( 9.427 0.000 0.000) 9.427 8.910 ( -5.552 0.000 0.000) 5.552 9.009 ( 10.603 0.000 0.000) 10.603 9.137 ( 3.607 0.000 0.000) 3.607 9.301 ( -0.329 0.000 0.000) 0.329 9.512 ( 7.785 0.000 0.000) 7.785 9.788 ( 10.250 0.000 0.000) 10.250 9.850 ( -2.722 0.000 0.000) 2.722 9.977 ( 3.746 0.000 0.000) 3.746 10.075 ( -13.296 0.000 0.000) 13.296 10.375 ( -3.919 0.000 0.000) 3.919 10.470 ( 2.491 0.000 0.000) 2.491 10.559 ( 4.061 0.000 0.000) 4.061 10.654 ( -2.126 0.000 0.000) 2.126 10.752 ( -5.684 0.000 0.000) 5.684 10.912 ( -5.976 0.000 0.000) 5.976 10.928 ( 2.490 0.000 0.000) 2.490 10.960 ( -2.120 0.000 0.000) 2.120 11.166 ( -9.071 0.000 0.000) 9.071 11.894 ( 0.806 0.000 0.000) 0.806 11.939 ( 3.155 0.000 0.000) 3.155 11.987 ( 3.626 0.000 0.000) 3.626 11.996 ( -4.101 0.000 0.000) 4.101 12.146 ( -4.413 0.000 0.000) 4.413 12.269 ( -0.079 0.000 0.000) 0.079 12.353 ( -0.744 0.000 0.000) 0.744 12.699 ( -3.087 0.000 0.000) 3.087 12.718 ( -6.416 0.000 0.000) 6.416 13.011 ( -10.782 0.000 0.000) 10.782 13.299 ( -2.778 0.000 0.000) 2.778 13.440 ( 10.314 0.000 0.000) 10.314 13.532 ( 0.220 0.000 0.000) 0.220 13.677 ( -6.488 0.000 0.000) 6.488 13.975 ( -2.309 0.000 0.000) 2.309 14.032 ( -0.548 0.000 0.000) 0.548 14.064 ( -30.671 0.000 0.000) 30.671 14.324 ( 15.099 0.000 0.000) 15.099 14.492 ( 1.201 0.000 0.000) 1.201 14.558 ( -5.809 0.000 0.000) 5.809 14.564 ( 3.021 0.000 0.000) 3.021 14.689 ( 6.737 0.000 0.000) 6.737 16.102 ( 10.522 0.000 0.000) 10.522 16.230 ( 7.252 0.000 0.000) 7.252 17.435 ( -2.207 0.000 0.000) 2.207 17.552 ( -12.192 0.000 0.000) 12.192 18.015 ( 0.261 0.000 0.000) 0.261 18.120 ( -1.094 0.000 0.000) 1.094 18.130 ( -1.040 0.000 0.000) 1.040 18.138 ( -0.336 0.000 0.000) 0.336 18.823 ( -1.189 0.000 0.000) 1.189 18.839 ( 0.357 0.000 0.000) 0.357 18.846 ( 0.319 0.000 0.000) 0.319 18.861 ( 0.103 0.000 0.000) 0.103 20.041 ( 32.769 0.000 0.000) 32.769 21.788 ( -1.099 0.000 0.000) 1.099 22.060 ( -4.372 0.000 0.000) 4.372 22.264 ( -7.097 0.000 0.000) 7.097 23.484 ( 11.160 0.000 0.000) 11.160 23.634 ( 13.745 0.000 0.000) 13.745 24.838 ( 2.047 0.000 0.000) 2.047 24.989 ( 2.498 0.000 0.000) 2.498 25.510 ( -0.920 0.000 0.000) 0.920 25.532 ( -2.099 0.000 0.000) 2.099 25.781 ( -3.771 0.000 0.000) 3.771 25.929 ( -8.744 0.000 0.000) 8.744 26.487 ( 4.399 0.000 0.000) 4.399 26.665 ( 1.490 0.000 0.000) 1.490 27.539 ( -4.651 0.000 0.000) 4.651 29.501 ( -19.479 0.000 0.000) 19.479 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 23.495 0.000 0.000) 23.495 1.159 ( 31.616 0.000 0.000) 31.616 1.858 ( 22.446 0.000 0.000) 22.446 1.865 ( 15.594 0.000 0.000) 15.594 1.871 ( 19.306 0.000 0.000) 19.306 2.235 ( 22.272 0.000 0.000) 22.272 2.252 ( 9.647 0.000 0.000) 9.647 2.492 ( 26.671 0.000 0.000) 26.671 2.560 ( 8.149 0.000 0.000) 8.149 2.699 ( 1.588 0.000 0.000) 1.588 3.313 ( -5.619 0.000 0.000) 5.619 3.470 ( 9.768 0.000 0.000) 9.768 3.710 ( -13.657 0.000 0.000) 13.657 3.814 ( -4.471 0.000 0.000) 4.471 3.949 ( 4.506 0.000 0.000) 4.506 3.986 ( -5.786 0.000 0.000) 5.786 4.815 ( 18.815 0.000 0.000) 18.815 5.001 ( -1.775 0.000 0.000) 1.775 5.135 ( 7.384 0.000 0.000) 7.384 5.223 ( 6.037 0.000 0.000) 6.037 5.497 ( -4.545 0.000 0.000) 4.545 5.566 ( -6.300 0.000 0.000) 6.300 5.974 ( 6.370 0.000 0.000) 6.370 6.123 ( -1.306 0.000 0.000) 1.306 6.303 ( -27.984 0.000 0.000) 27.984 6.394 ( -0.606 0.000 0.000) 0.606 6.573 ( 6.575 0.000 0.000) 6.575 6.612 ( -10.497 0.000 0.000) 10.497 6.907 ( -0.958 0.000 0.000) 0.958 7.096 ( -14.632 0.000 0.000) 14.632 7.364 ( -1.837 0.000 0.000) 1.837 7.723 ( 4.625 0.000 0.000) 4.625 7.777 ( -13.750 0.000 0.000) 13.750 7.965 ( 3.955 0.000 0.000) 3.955 8.001 ( -13.027 0.000 0.000) 13.027 8.021 ( 1.727 0.000 0.000) 1.727 8.170 ( 1.604 0.000 0.000) 1.604 8.460 ( 13.117 0.000 0.000) 13.117 8.556 ( 4.200 0.000 0.000) 4.200 8.839 ( -0.525 0.000 0.000) 0.525 8.865 ( 3.757 0.000 0.000) 3.757 9.144 ( 1.750 0.000 0.000) 1.750 9.194 ( 2.166 0.000 0.000) 2.166 9.277 ( -3.186 0.000 0.000) 3.186 9.638 ( 4.751 0.000 0.000) 4.751 9.757 ( -18.505 0.000 0.000) 18.505 9.794 ( -3.168 0.000 0.000) 3.168 10.025 ( 11.835 0.000 0.000) 11.835 10.118 ( 11.054 0.000 0.000) 11.054 10.281 ( -4.754 0.000 0.000) 4.754 10.517 ( 2.192 0.000 0.000) 2.192 10.570 ( -6.510 0.000 0.000) 6.510 10.622 ( -7.355 0.000 0.000) 7.355 10.649 ( 3.699 0.000 0.000) 3.699 10.802 ( -3.917 0.000 0.000) 3.917 10.879 ( -6.458 0.000 0.000) 6.458 10.979 ( 2.991 0.000 0.000) 2.991 11.025 ( -2.621 0.000 0.000) 2.621 11.838 ( -11.472 0.000 0.000) 11.472 11.958 ( 5.026 0.000 0.000) 5.026 12.005 ( 3.158 0.000 0.000) 3.158 12.062 ( 3.453 0.000 0.000) 3.453 12.089 ( -1.512 0.000 0.000) 1.512 12.270 ( 0.291 0.000 0.000) 0.291 12.337 ( -0.628 0.000 0.000) 0.628 12.560 ( -8.869 0.000 0.000) 8.869 12.619 ( -5.042 0.000 0.000) 5.042 12.850 ( -4.118 0.000 0.000) 4.118 13.027 ( -32.550 0.000 0.000) 32.550 13.387 ( -12.391 0.000 0.000) 12.391 13.531 ( -0.708 0.000 0.000) 0.708 13.592 ( 3.575 0.000 0.000) 3.575 13.740 ( -3.063 0.000 0.000) 3.063 13.897 ( -5.337 0.000 0.000) 5.337 14.016 ( -1.058 0.000 0.000) 1.058 14.330 ( -11.987 0.000 0.000) 11.987 14.619 ( 6.718 0.000 0.000) 6.718 14.623 ( 14.416 0.000 0.000) 14.416 14.676 ( 8.292 0.000 0.000) 8.292 14.814 ( 6.267 0.000 0.000) 6.267 16.356 ( 14.987 0.000 0.000) 14.987 16.416 ( 11.439 0.000 0.000) 11.439 17.355 ( -8.126 0.000 0.000) 8.126 17.371 ( -4.343 0.000 0.000) 4.343 18.010 ( -0.425 0.000 0.000) 0.425 18.092 ( -1.754 0.000 0.000) 1.754 18.103 ( -1.687 0.000 0.000) 1.687 18.125 ( -1.011 0.000 0.000) 1.011 18.821 ( 0.745 0.000 0.000) 0.745 18.848 ( 0.556 0.000 0.000) 0.556 18.854 ( 0.470 0.000 0.000) 0.470 18.864 ( 0.177 0.000 0.000) 0.177 20.655 ( 28.213 0.000 0.000) 28.213 21.762 ( -1.468 0.000 0.000) 1.468 21.943 ( -7.561 0.000 0.000) 7.561 22.104 ( -8.864 0.000 0.000) 8.864 23.799 ( 21.048 0.000 0.000) 21.048 23.974 ( 20.543 0.000 0.000) 20.543 24.894 ( 3.693 0.000 0.000) 3.693 25.056 ( 4.346 0.000 0.000) 4.346 25.471 ( -3.532 0.000 0.000) 3.532 25.478 ( -3.313 0.000 0.000) 3.313 25.667 ( -8.124 0.000 0.000) 8.124 25.711 ( -12.969 0.000 0.000) 12.969 26.626 ( 10.151 0.000 0.000) 10.151 26.710 ( 3.209 0.000 0.000) 3.209 27.414 ( -8.042 0.000 0.000) 8.042 29.003 ( -30.646 0.000 0.000) 30.646 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 22.833 0.000 0.000) 22.833 1.760 ( 29.945 0.000 0.000) 29.945 2.032 ( 1.343 0.000 0.000) 1.343 2.195 ( 17.382 0.000 0.000) 17.382 2.259 ( 19.583 0.000 0.000) 19.583 2.441 ( 9.133 0.000 0.000) 9.133 2.586 ( 10.465 0.000 0.000) 10.465 2.666 ( -1.078 0.000 0.000) 1.078 2.674 ( 3.537 0.000 0.000) 3.537 2.989 ( 9.211 0.000 0.000) 9.211 3.250 ( -0.300 0.000 0.000) 0.300 3.540 ( 6.194 0.000 0.000) 6.194 3.601 ( -3.042 0.000 0.000) 3.042 3.823 ( 9.106 0.000 0.000) 9.106 3.944 ( 1.323 0.000 0.000) 1.323 4.003 ( 1.524 0.000 0.000) 1.524 5.025 ( 3.216 0.000 0.000) 3.216 5.149 ( 9.453 0.000 0.000) 9.453 5.228 ( -2.311 0.000 0.000) 2.311 5.342 ( 2.365 0.000 0.000) 2.365 5.354 ( -5.776 0.000 0.000) 5.776 5.395 ( 0.415 0.000 0.000) 0.415 5.805 ( -20.935 0.000 0.000) 20.935 5.912 ( -16.190 0.000 0.000) 16.190 6.151 ( 6.004 0.000 0.000) 6.004 6.449 ( -8.104 0.000 0.000) 8.104 6.469 ( 6.320 0.000 0.000) 6.320 6.627 ( 0.258 0.000 0.000) 0.258 6.943 ( 0.514 0.000 0.000) 0.514 7.012 ( 9.725 0.000 0.000) 9.725 7.366 ( 2.012 0.000 0.000) 2.012 7.585 ( -5.663 0.000 0.000) 5.663 7.775 ( -10.622 0.000 0.000) 10.622 7.809 ( 4.328 0.000 0.000) 4.328 7.927 ( -10.334 0.000 0.000) 10.334 8.059 ( 4.633 0.000 0.000) 4.633 8.191 ( 1.949 0.000 0.000) 1.949 8.655 ( 7.098 0.000 0.000) 7.098 8.679 ( 9.001 0.000 0.000) 9.001 8.856 ( -1.716 0.000 0.000) 1.716 8.885 ( -1.242 0.000 0.000) 1.242 9.095 ( -4.911 0.000 0.000) 4.911 9.178 ( -6.075 0.000 0.000) 6.075 9.222 ( -0.017 0.000 0.000) 0.017 9.439 ( -10.498 0.000 0.000) 10.498 9.688 ( 0.562 0.000 0.000) 0.562 9.728 ( -3.533 0.000 0.000) 3.533 10.038 ( -9.808 0.000 0.000) 9.808 10.307 ( 4.244 0.000 0.000) 4.244 10.339 ( 8.874 0.000 0.000) 8.874 10.498 ( -4.678 0.000 0.000) 4.678 10.516 ( 5.331 0.000 0.000) 5.331 10.547 ( 0.735 0.000 0.000) 0.735 10.623 ( -5.727 0.000 0.000) 5.727 10.718 ( -9.650 0.000 0.000) 9.650 10.802 ( 1.783 0.000 0.000) 1.783 11.059 ( 5.806 0.000 0.000) 5.806 11.092 ( 8.981 0.000 0.000) 8.981 11.605 ( -11.846 0.000 0.000) 11.846 12.043 ( 2.753 0.000 0.000) 2.753 12.051 ( 1.533 0.000 0.000) 1.533 12.071 ( -0.573 0.000 0.000) 0.573 12.080 ( -2.185 0.000 0.000) 2.185 12.282 ( 1.131 0.000 0.000) 1.131 12.328 ( -31.923 0.000 0.000) 31.923 12.348 ( 2.295 0.000 0.000) 2.295 12.459 ( -2.779 0.000 0.000) 2.779 12.514 ( -5.656 0.000 0.000) 5.656 12.879 ( 6.836 0.000 0.000) 6.836 13.236 ( -5.540 0.000 0.000) 5.540 13.484 ( -4.949 0.000 0.000) 4.949 13.537 ( -8.840 0.000 0.000) 8.840 13.739 ( 1.520 0.000 0.000) 1.520 13.823 ( -1.697 0.000 0.000) 1.697 13.993 ( -1.304 0.000 0.000) 1.304 14.111 ( -9.637 0.000 0.000) 9.637 14.758 ( 7.258 0.000 0.000) 7.258 14.842 ( 7.855 0.000 0.000) 7.855 14.843 ( 7.930 0.000 0.000) 7.930 14.920 ( 4.463 0.000 0.000) 4.463 16.649 ( 14.865 0.000 0.000) 14.865 16.649 ( 12.388 0.000 0.000) 12.388 17.217 ( -6.933 0.000 0.000) 6.933 17.268 ( -6.491 0.000 0.000) 6.491 18.008 ( 0.327 0.000 0.000) 0.327 18.058 ( -1.554 0.000 0.000) 1.554 18.069 ( -1.704 0.000 0.000) 1.704 18.098 ( -1.775 0.000 0.000) 1.775 18.841 ( 1.139 0.000 0.000) 1.139 18.858 ( 0.510 0.000 0.000) 0.510 18.863 ( 0.380 0.000 0.000) 0.380 18.867 ( 0.161 0.000 0.000) 0.161 21.095 ( 17.981 0.000 0.000) 17.981 21.740 ( -0.492 0.000 0.000) 0.492 21.779 ( -9.258 0.000 0.000) 9.258 21.942 ( -7.673 0.000 0.000) 7.673 24.257 ( 25.375 0.000 0.000) 25.375 24.391 ( 22.226 0.000 0.000) 22.226 24.977 ( 4.878 0.000 0.000) 4.878 25.149 ( 5.118 0.000 0.000) 5.118 25.358 ( -8.619 0.000 0.000) 8.619 25.407 ( -4.382 0.000 0.000) 4.382 25.463 ( -12.157 0.000 0.000) 12.157 25.468 ( -12.223 0.000 0.000) 12.223 26.790 ( 5.135 0.000 0.000) 5.135 26.881 ( 16.462 0.000 0.000) 16.462 27.242 ( -9.427 0.000 0.000) 9.427 28.379 ( -33.022 0.000 0.000) 33.022 ======================= Grid point 4 (5/50) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 18.203 0.000 0.000) 18.203 1.972 ( -8.007 0.000 0.000) 8.007 2.254 ( 19.854 0.000 0.000) 19.854 2.474 ( 10.220 0.000 0.000) 10.220 2.515 ( -8.654 0.000 0.000) 8.654 2.557 ( 1.618 0.000 0.000) 1.618 2.585 ( 13.803 0.000 0.000) 13.803 2.728 ( 3.625 0.000 0.000) 3.625 2.748 ( -1.262 0.000 0.000) 1.262 2.863 ( -10.636 0.000 0.000) 10.636 3.315 ( 6.613 0.000 0.000) 6.613 3.467 ( -8.367 0.000 0.000) 8.367 3.855 ( 14.785 0.000 0.000) 14.785 3.978 ( 4.532 0.000 0.000) 4.532 3.983 ( 0.236 0.000 0.000) 0.236 4.015 ( -0.276 0.000 0.000) 0.276 5.076 ( 1.275 0.000 0.000) 1.275 5.098 ( -3.065 0.000 0.000) 3.065 5.142 ( -1.568 0.000 0.000) 1.568 5.229 ( -9.717 0.000 0.000) 9.717 5.480 ( 7.964 0.000 0.000) 7.964 5.483 ( 5.356 0.000 0.000) 5.356 5.580 ( -5.373 0.000 0.000) 5.373 5.637 ( -10.780 0.000 0.000) 10.780 6.198 ( 1.996 0.000 0.000) 1.996 6.290 ( -7.386 0.000 0.000) 7.386 6.577 ( 4.130 0.000 0.000) 4.130 6.621 ( -0.841 0.000 0.000) 0.841 7.082 ( 10.464 0.000 0.000) 10.464 7.175 ( 3.832 0.000 0.000) 3.832 7.467 ( 8.883 0.000 0.000) 8.883 7.534 ( -0.832 0.000 0.000) 0.832 7.586 ( -7.842 0.000 0.000) 7.842 7.687 ( -13.000 0.000 0.000) 13.000 7.898 ( 5.072 0.000 0.000) 5.072 8.012 ( -6.253 0.000 0.000) 6.253 8.382 ( 14.776 0.000 0.000) 14.776 8.679 ( -14.737 0.000 0.000) 14.737 8.749 ( 3.690 0.000 0.000) 3.690 8.827 ( -4.308 0.000 0.000) 4.308 8.884 ( 11.536 0.000 0.000) 11.536 9.038 ( 0.172 0.000 0.000) 0.172 9.082 ( -3.671 0.000 0.000) 3.671 9.097 ( -10.144 0.000 0.000) 10.144 9.511 ( 12.838 0.000 0.000) 12.838 9.673 ( -1.637 0.000 0.000) 1.637 9.674 ( -1.278 0.000 0.000) 1.278 9.790 ( -14.756 0.000 0.000) 14.756 10.354 ( 3.930 0.000 0.000) 3.930 10.447 ( 1.940 0.000 0.000) 1.940 10.477 ( -8.204 0.000 0.000) 8.204 10.490 ( 4.249 0.000 0.000) 4.249 10.524 ( -4.719 0.000 0.000) 4.719 10.560 ( -4.319 0.000 0.000) 4.319 10.685 ( 8.425 0.000 0.000) 8.425 10.796 ( -2.951 0.000 0.000) 2.951 11.205 ( 9.011 0.000 0.000) 9.011 11.354 ( 17.868 0.000 0.000) 17.868 11.393 ( -10.369 0.000 0.000) 10.369 11.766 ( -24.891 0.000 0.000) 24.891 12.045 ( -0.935 0.000 0.000) 0.935 12.054 ( -0.901 0.000 0.000) 0.901 12.065 ( -0.030 0.000 0.000) 0.030 12.066 ( 0.159 0.000 0.000) 0.159 12.325 ( 3.429 0.000 0.000) 3.429 12.409 ( -5.127 0.000 0.000) 5.127 12.421 ( 4.296 0.000 0.000) 4.296 12.468 ( 0.092 0.000 0.000) 0.092 13.077 ( 12.640 0.000 0.000) 12.640 13.195 ( 2.379 0.000 0.000) 2.379 13.322 ( -11.572 0.000 0.000) 11.572 13.331 ( -10.568 0.000 0.000) 10.568 13.774 ( 1.796 0.000 0.000) 1.796 13.802 ( -1.105 0.000 0.000) 1.105 13.972 ( -0.553 0.000 0.000) 0.553 13.989 ( -3.013 0.000 0.000) 3.013 14.879 ( 4.800 0.000 0.000) 4.800 14.924 ( 0.627 0.000 0.000) 0.627 14.953 ( 3.483 0.000 0.000) 3.483 14.975 ( 1.049 0.000 0.000) 1.049 16.878 ( 11.099 0.000 0.000) 11.099 16.913 ( 12.319 0.000 0.000) 12.319 17.069 ( -8.711 0.000 0.000) 8.711 17.119 ( -9.132 0.000 0.000) 9.132 18.025 ( 1.460 0.000 0.000) 1.460 18.038 ( -0.453 0.000 0.000) 0.453 18.043 ( -0.913 0.000 0.000) 0.913 18.060 ( -2.042 0.000 0.000) 2.042 18.860 ( 0.726 0.000 0.000) 0.726 18.866 ( 0.249 0.000 0.000) 0.249 18.867 ( 0.098 0.000 0.000) 0.098 18.868 ( -0.139 0.000 0.000) 0.139 21.378 ( 12.298 0.000 0.000) 12.298 21.591 ( -10.247 0.000 0.000) 10.247 21.752 ( 1.916 0.000 0.000) 1.916 21.818 ( -5.020 0.000 0.000) 5.020 24.729 ( 22.608 0.000 0.000) 22.608 24.807 ( 20.659 0.000 0.000) 20.659 25.055 ( -2.887 0.000 0.000) 2.887 25.155 ( -6.424 0.000 0.000) 6.424 25.173 ( -17.099 0.000 0.000) 17.099 25.247 ( 4.905 0.000 0.000) 4.905 25.257 ( -9.133 0.000 0.000) 9.133 25.336 ( -4.379 0.000 0.000) 4.379 26.908 ( 7.164 0.000 0.000) 7.164 27.064 ( -8.880 0.000 0.000) 8.880 27.262 ( 23.208 0.000 0.000) 23.208 27.771 ( -29.522 0.000 0.000) 29.522 ======================= Grid point 9 (6/50) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 0.000 26.817 0.000) 26.817 0.609 ( 0.000 29.515 0.000) 29.515 0.775 ( 0.000 44.887 0.000) 44.887 1.573 ( 0.000 2.974 0.000) 2.974 1.585 ( 0.000 11.412 0.000) 11.412 1.602 ( 0.000 7.735 0.000) 7.735 2.262 ( 0.000 20.008 0.000) 20.008 2.282 ( 0.000 6.721 0.000) 6.721 2.387 ( 0.000 6.092 0.000) 6.092 2.624 ( 0.000 9.861 0.000) 9.861 3.526 ( 0.000 12.350 0.000) 12.350 3.536 ( 0.000 -2.617 0.000) 2.617 3.746 ( 0.000 4.159 0.000) 4.159 3.878 ( 0.000 -4.225 0.000) 4.225 3.886 ( 0.000 -3.196 0.000) 3.196 4.184 ( 0.000 -1.519 0.000) 1.519 4.424 ( 0.000 0.853 0.000) 0.853 5.016 ( 0.000 -1.048 0.000) 1.048 5.043 ( 0.000 -11.981 0.000) 11.981 5.112 ( 0.000 -13.423 0.000) 13.423 5.330 ( 0.000 0.280 0.000) 0.280 5.543 ( 0.000 6.185 0.000) 6.185 5.677 ( 0.000 -15.188 0.000) 15.188 6.081 ( 0.000 -4.541 0.000) 4.541 6.255 ( 0.000 0.174 0.000) 0.174 6.462 ( 0.000 -17.786 0.000) 17.786 6.674 ( 0.000 -10.516 0.000) 10.516 6.911 ( 0.000 -14.596 0.000) 14.596 7.168 ( 0.000 -10.843 0.000) 10.843 7.346 ( 0.000 -17.860 0.000) 17.860 7.509 ( 0.000 -4.102 0.000) 4.102 7.550 ( 0.000 -17.147 0.000) 17.147 7.668 ( 0.000 -0.254 0.000) 0.254 7.774 ( 0.000 4.757 0.000) 4.757 7.835 ( 0.000 -8.720 0.000) 8.720 8.212 ( 0.000 -11.886 0.000) 11.886 8.344 ( 0.000 16.098 0.000) 16.098 8.389 ( 0.000 7.914 0.000) 7.914 8.492 ( 0.000 -13.507 0.000) 13.507 8.575 ( 0.000 7.772 0.000) 7.772 8.653 ( 0.000 -9.457 0.000) 9.457 8.957 ( 0.000 -8.694 0.000) 8.694 9.137 ( 0.000 -14.829 0.000) 14.829 9.149 ( 0.000 8.149 0.000) 8.149 9.387 ( 0.000 -2.406 0.000) 2.406 9.639 ( 0.000 -5.252 0.000) 5.252 9.783 ( 0.000 -5.632 0.000) 5.632 9.882 ( 0.000 -6.640 0.000) 6.640 10.192 ( 0.000 -16.839 0.000) 16.839 10.293 ( 0.000 3.129 0.000) 3.129 10.391 ( 0.000 -4.539 0.000) 4.539 10.458 ( 0.000 -6.838 0.000) 6.838 10.684 ( 0.000 -1.479 0.000) 1.479 10.788 ( 0.000 -3.982 0.000) 3.982 10.799 ( 0.000 -2.177 0.000) 2.177 11.027 ( 0.000 5.808 0.000) 5.808 11.038 ( 0.000 4.728 0.000) 4.728 11.237 ( 0.000 -2.533 0.000) 2.533 11.893 ( 0.000 -2.822 0.000) 2.822 11.913 ( 0.000 1.839 0.000) 1.839 12.030 ( 0.000 0.678 0.000) 0.678 12.346 ( 0.000 13.714 0.000) 13.714 12.386 ( 0.000 9.254 0.000) 9.254 12.430 ( 0.000 6.562 0.000) 6.562 12.640 ( 0.000 -7.260 0.000) 7.260 12.683 ( 0.000 13.516 0.000) 13.516 12.800 ( 0.000 2.266 0.000) 2.266 13.223 ( 0.000 5.724 0.000) 5.724 13.339 ( 0.000 1.995 0.000) 1.995 13.400 ( 0.000 2.404 0.000) 2.404 13.555 ( 0.000 2.313 0.000) 2.313 13.581 ( 0.000 2.025 0.000) 2.025 13.648 ( 0.000 -20.588 0.000) 20.588 13.934 ( 0.000 -4.723 0.000) 4.723 14.018 ( 0.000 2.122 0.000) 2.122 14.350 ( 0.000 -7.489 0.000) 7.489 14.362 ( 0.000 -6.954 0.000) 6.954 14.468 ( 0.000 -3.978 0.000) 3.978 14.489 ( 0.000 -7.158 0.000) 7.158 14.634 ( 0.000 0.798 0.000) 0.798 16.112 ( 0.000 11.113 0.000) 11.113 16.281 ( 0.000 11.308 0.000) 11.308 17.417 ( 0.000 -6.777 0.000) 6.777 17.549 ( 0.000 2.065 0.000) 2.065 18.010 ( 0.000 0.205 0.000) 0.205 18.058 ( 0.000 2.066 0.000) 2.066 18.186 ( 0.000 5.452 0.000) 5.452 18.243 ( 0.000 7.845 0.000) 7.845 18.871 ( 0.000 5.765 0.000) 5.765 19.015 ( 0.000 10.812 0.000) 10.812 19.589 ( 0.000 -2.665 0.000) 2.665 19.621 ( 0.000 -1.930 0.000) 1.930 19.623 ( 0.000 53.426 0.000) 53.426 22.085 ( 0.000 -0.992 0.000) 0.992 22.431 ( 0.000 7.727 0.000) 7.727 23.071 ( 0.000 0.551 0.000) 0.551 23.469 ( 0.000 8.070 0.000) 8.070 23.484 ( 0.000 -0.730 0.000) 0.730 24.324 ( 0.000 -8.308 0.000) 8.308 24.858 ( 0.000 3.746 0.000) 3.746 25.040 ( 0.000 7.045 0.000) 7.045 25.456 ( 0.000 -5.854 0.000) 5.854 25.799 ( 0.000 -1.746 0.000) 1.746 26.023 ( 0.000 4.669 0.000) 4.669 26.082 ( 0.000 5.680 0.000) 5.680 27.009 ( 0.000 -9.164 0.000) 9.164 27.511 ( 0.000 -6.736 0.000) 6.736 29.442 ( 0.000 -22.809 0.000) 22.809 ======================= Grid point 10 (7/50) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 20.945 18.638 0.000) 28.037 0.718 ( 12.749 21.785 0.000) 25.242 1.443 ( 41.659 24.371 0.000) 48.264 1.692 ( 10.192 8.691 0.000) 13.394 1.718 ( 8.904 12.519 0.000) 15.362 1.836 ( 22.856 3.363 0.000) 23.102 2.155 ( -2.948 15.750 0.000) 16.024 2.311 ( 3.719 6.593 0.000) 7.569 2.436 ( 5.018 4.706 0.000) 6.879 2.682 ( 5.106 8.598 0.000) 10.000 3.451 ( -6.253 -0.090 0.000) 6.254 3.471 ( -4.410 8.122 0.000) 9.241 3.825 ( 1.108 -1.080 0.000) 1.547 3.867 ( -1.977 -2.431 0.000) 3.133 3.871 ( 1.954 -0.856 0.000) 2.133 4.114 ( -6.702 -0.930 0.000) 6.767 4.538 ( 11.531 1.584 0.000) 11.639 4.976 ( -3.151 -9.592 0.000) 10.097 5.007 ( 2.122 -2.396 0.000) 3.201 5.238 ( -6.551 0.380 0.000) 6.562 5.266 ( 12.585 -10.151 0.000) 16.169 5.615 ( 4.284 5.316 0.000) 6.828 5.821 ( 11.682 -13.448 0.000) 17.814 6.016 ( -6.030 -3.259 0.000) 6.855 6.319 ( -10.891 -17.507 0.000) 20.618 6.375 ( 9.863 -1.759 0.000) 10.019 6.628 ( -11.208 -13.123 0.000) 17.258 6.705 ( -12.835 -9.648 0.000) 16.057 6.933 ( -15.195 -10.447 0.000) 18.440 7.247 ( -10.445 -16.611 0.000) 19.622 7.580 ( -7.116 8.657 0.000) 11.206 7.623 ( -1.577 0.055 0.000) 1.578 7.688 ( 11.439 -14.418 0.000) 18.404 7.731 ( 9.641 -5.832 0.000) 11.268 8.005 ( 6.706 -12.711 0.000) 14.371 8.124 ( -6.046 -8.550 0.000) 10.471 8.201 ( -13.512 5.433 0.000) 14.564 8.445 ( 7.174 15.478 0.000) 17.060 8.575 ( 1.816 7.562 0.000) 7.777 8.630 ( 8.700 -12.068 0.000) 14.877 8.748 ( 5.647 -10.867 0.000) 12.246 8.927 ( -0.868 -5.900 0.000) 5.964 9.146 ( 1.194 -14.160 0.000) 14.211 9.188 ( 2.747 4.450 0.000) 5.230 9.447 ( 4.560 -3.670 0.000) 5.854 9.715 ( 7.413 -7.240 0.000) 10.362 9.731 ( -4.360 -8.159 0.000) 9.250 9.892 ( 0.068 -5.134 0.000) 5.135 10.175 ( -9.440 3.415 0.000) 10.039 10.178 ( -2.303 -18.336 0.000) 18.480 10.425 ( 1.726 -3.982 0.000) 4.340 10.486 ( 2.671 -9.101 0.000) 9.485 10.675 ( -1.484 -1.454 0.000) 2.078 10.696 ( -5.986 -2.019 0.000) 6.317 10.809 ( -2.655 -3.640 0.000) 4.505 10.996 ( -3.481 4.689 0.000) 5.840 11.015 ( -1.013 5.228 0.000) 5.325 11.147 ( -7.773 -1.507 0.000) 7.918 11.870 ( -2.396 -4.989 0.000) 5.535 11.952 ( 3.790 2.872 0.000) 4.756 12.001 ( -2.141 2.777 0.000) 3.507 12.286 ( -4.283 11.431 0.000) 12.207 12.354 ( -3.777 11.519 0.000) 12.123 12.422 ( -0.869 6.302 0.000) 6.361 12.463 ( -7.689 20.746 0.000) 22.125 12.650 ( -0.299 -3.100 0.000) 3.114 12.740 ( -6.356 2.440 0.000) 6.808 13.028 ( -11.111 2.660 0.000) 11.425 13.360 ( -12.419 -4.508 0.000) 13.212 13.418 ( 5.775 -1.331 0.000) 5.926 13.496 ( -8.648 -13.910 0.000) 16.379 13.572 ( 2.117 2.887 0.000) 3.580 13.834 ( -7.028 -3.825 0.000) 8.001 13.985 ( -3.556 0.741 0.000) 3.632 14.075 ( 26.975 -9.148 0.000) 28.484 14.186 ( -8.005 3.460 0.000) 8.721 14.386 ( -1.207 -9.679 0.000) 9.754 14.451 ( -0.264 -3.698 0.000) 3.707 14.607 ( 8.400 -5.951 0.000) 10.294 14.647 ( 2.061 2.332 0.000) 3.112 16.209 ( 9.434 10.206 0.000) 13.899 16.348 ( 6.731 10.810 0.000) 12.734 17.373 ( -3.874 -5.199 0.000) 6.484 17.490 ( -4.535 3.730 0.000) 5.872 18.041 ( 2.101 1.690 0.000) 2.696 18.095 ( 2.786 1.098 0.000) 2.995 18.183 ( -0.386 5.776 0.000) 5.789 18.236 ( -0.681 7.824 0.000) 7.854 18.879 ( 0.801 6.014 0.000) 6.067 19.015 ( -0.031 10.821 0.000) 10.821 19.152 ( -16.836 24.021 0.000) 29.333 19.430 ( -11.575 14.455 0.000) 18.519 20.230 ( 31.823 20.181 0.000) 37.683 22.053 ( -3.277 -0.074 0.000) 3.277 22.328 ( -32.621 31.975 0.000) 45.678 22.351 ( -7.422 7.560 0.000) 10.594 23.504 ( 10.108 2.153 0.000) 10.334 23.620 ( 13.102 -1.350 0.000) 13.171 24.876 ( 1.933 3.638 0.000) 4.120 25.004 ( 24.834 -33.162 0.000) 41.430 25.056 ( 1.640 6.210 0.000) 6.423 25.449 ( -0.927 -5.795 0.000) 5.869 25.695 ( -7.050 -0.879 0.000) 7.105 26.023 ( -6.252 5.360 0.000) 8.235 26.225 ( 14.679 -2.207 0.000) 14.844 26.898 ( -7.211 -0.436 0.000) 7.224 27.469 ( -4.310 -6.426 0.000) 7.738 29.269 ( -17.283 -20.849 0.000) 27.081 ======================= Grid point 11 (8/50) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 18.984 14.634 0.000) 23.970 1.108 ( 33.087 0.432 0.000) 33.090 1.865 ( 9.652 9.083 0.000) 13.254 1.960 ( 16.780 10.289 0.000) 19.684 2.077 ( 16.422 11.065 0.000) 19.802 2.260 ( 10.610 5.980 0.000) 12.179 2.310 ( 23.197 5.310 0.000) 23.797 2.551 ( 25.752 6.895 0.000) 26.659 2.561 ( 6.744 1.951 0.000) 7.021 2.765 ( 2.211 7.164 0.000) 7.498 3.335 ( -5.477 0.737 0.000) 5.526 3.433 ( 1.976 -1.908 0.000) 2.747 3.693 ( -10.093 -0.700 0.000) 10.117 3.814 ( -3.189 -0.283 0.000) 3.201 3.965 ( 4.016 1.243 0.000) 4.204 3.972 ( -6.544 -1.456 0.000) 6.704 4.835 ( 17.742 1.094 0.000) 17.776 4.987 ( 3.079 -2.100 0.000) 3.726 5.110 ( 7.608 -2.171 0.000) 7.911 5.198 ( 4.187 -2.079 0.000) 4.675 5.492 ( 4.991 -4.111 0.000) 6.466 5.573 ( -6.899 4.033 0.000) 7.992 5.870 ( -6.529 -10.994 0.000) 12.787 5.991 ( 1.444 -10.702 0.000) 10.799 6.177 ( -25.145 -11.783 0.000) 27.769 6.270 ( 8.204 -7.836 0.000) 11.345 6.463 ( -10.385 -10.062 0.000) 14.460 6.592 ( 5.043 -1.686 0.000) 5.317 6.795 ( -0.141 -7.711 0.000) 7.712 7.015 ( -11.387 -9.493 0.000) 14.825 7.450 ( -4.499 6.214 0.000) 7.671 7.627 ( 0.752 -3.260 0.000) 3.346 7.813 ( -3.666 -8.429 0.000) 9.191 7.821 ( -1.991 -1.511 0.000) 2.499 7.975 ( -1.203 -7.067 0.000) 7.168 8.023 ( -2.223 -0.768 0.000) 2.352 8.168 ( 5.382 -0.567 0.000) 5.411 8.541 ( 4.528 4.788 0.000) 6.590 8.658 ( -0.402 -13.313 0.000) 13.319 8.693 ( 8.040 10.863 0.000) 13.515 8.896 ( 5.826 -6.061 0.000) 8.407 8.939 ( 0.971 -10.833 0.000) 10.877 9.168 ( -0.022 -11.528 0.000) 11.528 9.206 ( -1.893 -0.420 0.000) 1.939 9.511 ( 1.908 -6.274 0.000) 6.557 9.628 ( -7.463 -8.402 0.000) 11.237 9.828 ( -7.058 -0.717 0.000) 7.094 9.881 ( 7.484 -13.074 0.000) 15.064 10.055 ( 0.090 -3.372 0.000) 3.373 10.100 ( -4.406 -17.739 0.000) 18.278 10.445 ( 0.335 -5.862 0.000) 5.871 10.516 ( -2.451 -15.163 0.000) 15.360 10.603 ( -3.639 -0.858 0.000) 3.739 10.603 ( -3.389 -0.946 0.000) 3.519 10.727 ( -3.992 0.258 0.000) 4.000 10.878 ( -7.779 0.351 0.000) 7.787 11.026 ( 2.010 4.188 0.000) 4.646 11.055 ( -0.279 3.463 0.000) 3.474 11.758 ( -9.264 -6.627 0.000) 11.390 11.999 ( 1.672 3.282 0.000) 3.683 12.042 ( 5.132 4.424 0.000) 6.776 12.226 ( -1.678 9.922 0.000) 10.062 12.298 ( -2.603 11.856 0.000) 12.138 12.402 ( -2.323 11.879 0.000) 12.104 12.404 ( -0.604 5.779 0.000) 5.810 12.593 ( -7.455 3.274 0.000) 8.143 12.615 ( -2.989 1.242 0.000) 3.237 12.798 ( -19.552 -9.721 0.000) 21.835 12.905 ( -18.446 -4.193 0.000) 18.917 13.397 ( -5.299 2.766 0.000) 5.978 13.474 ( -0.001 -3.794 0.000) 3.794 13.623 ( 0.976 1.571 0.000) 1.849 13.736 ( -1.827 -0.200 0.000) 1.838 13.890 ( -5.505 -0.759 0.000) 5.557 14.082 ( -3.096 4.578 0.000) 5.526 14.248 ( -9.181 -6.477 0.000) 11.236 14.521 ( 18.408 -6.295 0.000) 19.455 14.563 ( 8.363 -2.949 0.000) 8.868 14.724 ( 5.716 1.998 0.000) 6.055 14.759 ( 7.324 -4.409 0.000) 8.549 16.439 ( 13.583 8.313 0.000) 15.925 16.521 ( 10.661 9.556 0.000) 14.317 17.296 ( -3.840 -1.046 0.000) 3.980 17.394 ( -5.520 2.576 0.000) 6.092 18.071 ( 0.937 4.544 0.000) 4.640 18.136 ( 1.399 3.307 0.000) 3.591 18.171 ( -0.804 6.758 0.000) 6.806 18.217 ( -1.316 7.702 0.000) 7.813 18.901 ( 1.541 6.746 0.000) 6.920 18.960 ( -4.650 16.403 0.000) 17.049 19.012 ( -0.288 10.744 0.000) 10.748 19.248 ( -7.283 19.121 0.000) 20.460 20.786 ( 24.927 12.534 0.000) 27.901 21.962 ( -6.011 2.152 0.000) 6.384 21.970 ( -9.567 18.211 0.000) 20.571 22.184 ( -9.241 7.251 0.000) 11.746 23.800 ( 19.843 -0.133 0.000) 19.843 23.942 ( 19.389 -3.078 0.000) 19.632 24.930 ( 3.562 3.375 0.000) 4.907 25.101 ( 3.005 4.094 0.000) 5.078 25.222 ( 2.446 -22.579 0.000) 22.711 25.411 ( -3.357 -5.470 0.000) 6.418 25.560 ( -6.920 -0.348 0.000) 6.929 25.844 ( -11.847 4.786 0.000) 12.777 26.493 ( 13.216 -4.251 0.000) 13.883 26.825 ( -0.125 2.530 0.000) 2.533 27.353 ( -7.432 -5.568 0.000) 9.287 28.822 ( -27.774 -16.407 0.000) 32.258 ======================= Grid point 12 (9/50) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 20.086 9.526 0.000) 22.230 1.698 ( 25.981 -2.129 0.000) 26.068 2.118 ( 14.738 3.395 0.000) 15.124 2.242 ( 7.865 5.293 0.000) 9.480 2.287 ( 15.513 9.709 0.000) 18.300 2.458 ( 8.676 3.405 0.000) 9.321 2.616 ( 2.082 -1.472 0.000) 2.550 2.678 ( 10.079 7.795 0.000) 12.742 2.778 ( 0.601 7.974 0.000) 7.997 2.942 ( 1.835 -3.641 0.000) 4.077 3.317 ( 6.379 5.760 0.000) 8.595 3.492 ( 0.250 -8.846 0.000) 8.849 3.595 ( 5.201 4.609 0.000) 6.950 3.794 ( 3.110 -0.710 0.000) 3.190 3.905 ( -0.298 -3.868 0.000) 3.880 4.008 ( 0.626 0.577 0.000) 0.852 5.069 ( 5.124 3.285 0.000) 6.087 5.097 ( 4.283 -5.213 0.000) 6.747 5.247 ( 4.908 1.224 0.000) 5.059 5.323 ( 4.568 -1.708 0.000) 4.877 5.376 ( -2.656 1.099 0.000) 2.874 5.497 ( -2.914 8.269 0.000) 8.767 5.696 ( -19.443 -9.880 0.000) 21.809 5.847 ( -14.897 -5.857 0.000) 16.007 5.902 ( 5.250 -16.291 0.000) 17.116 6.357 ( -4.538 -7.239 0.000) 8.544 6.500 ( 11.584 -0.988 0.000) 11.626 6.575 ( -3.367 -3.935 0.000) 5.178 6.885 ( -0.125 -6.320 0.000) 6.321 6.917 ( 10.610 -8.150 0.000) 13.379 7.412 ( 0.038 2.943 0.000) 2.943 7.595 ( -3.296 0.621 0.000) 3.354 7.698 ( -6.269 -5.564 0.000) 8.383 7.799 ( 2.690 -0.915 0.000) 2.842 7.924 ( -10.316 -0.172 0.000) 10.317 8.031 ( 5.341 -4.160 0.000) 6.770 8.221 ( 1.136 2.231 0.000) 2.504 8.679 ( 9.733 2.827 0.000) 10.135 8.742 ( 6.827 -12.278 0.000) 14.048 8.807 ( 3.135 7.501 0.000) 8.130 8.891 ( -3.835 -2.573 0.000) 4.618 8.953 ( -1.629 -13.485 0.000) 13.583 9.111 ( -5.458 -7.906 0.000) 9.607 9.119 ( -5.180 -6.514 0.000) 8.322 9.423 ( -11.286 0.362 0.000) 11.292 9.544 ( 1.971 -8.471 0.000) 8.697 9.722 ( -4.085 -1.382 0.000) 4.313 9.834 ( -10.886 -19.031 0.000) 21.924 10.124 ( 4.854 -15.111 0.000) 15.871 10.142 ( 6.567 -16.452 0.000) 17.714 10.425 ( -2.800 -11.095 0.000) 11.443 10.437 ( -3.605 -11.706 0.000) 12.248 10.535 ( 0.698 1.798 0.000) 1.928 10.571 ( -3.514 -5.711 0.000) 6.706 10.706 ( 0.861 0.892 0.000) 1.239 10.732 ( -7.212 1.912 0.000) 7.461 11.090 ( 4.653 2.513 0.000) 5.289 11.125 ( 7.221 3.159 0.000) 7.882 11.559 ( -10.505 -4.190 0.000) 11.309 12.018 ( -0.181 -0.714 0.000) 0.736 12.108 ( -19.743 -4.804 0.000) 20.319 12.135 ( 1.701 2.111 0.000) 2.711 12.217 ( 0.286 9.134 0.000) 9.139 12.231 ( -12.162 4.383 0.000) 12.928 12.417 ( 2.243 5.462 0.000) 5.905 12.445 ( -4.249 8.750 0.000) 9.727 12.535 ( 0.209 8.412 0.000) 8.414 12.551 ( -3.306 5.040 0.000) 6.028 12.856 ( 5.580 -0.995 0.000) 5.668 13.283 ( -5.462 3.496 0.000) 6.485 13.431 ( -4.619 -3.949 0.000) 6.076 13.533 ( -9.957 -1.073 0.000) 10.014 13.744 ( 1.692 0.399 0.000) 1.738 13.822 ( -1.460 -0.263 0.000) 1.483 14.038 ( -1.776 3.866 0.000) 4.254 14.092 ( -6.263 -1.065 0.000) 6.353 14.724 ( 7.783 -2.712 0.000) 8.242 14.787 ( 9.293 -4.122 0.000) 10.166 14.844 ( 6.015 -0.200 0.000) 6.018 14.880 ( 4.954 -3.458 0.000) 6.041 16.704 ( 13.495 6.304 0.000) 14.895 16.737 ( 11.285 7.700 0.000) 13.662 17.217 ( -4.762 2.028 0.000) 5.175 17.277 ( -6.668 1.598 0.000) 6.857 18.084 ( 0.659 6.497 0.000) 6.530 18.152 ( 0.335 6.436 0.000) 6.444 18.154 ( -0.921 8.022 0.000) 8.074 18.187 ( -1.735 7.576 0.000) 7.772 18.926 ( 0.272 11.450 0.000) 11.454 18.938 ( 2.277 8.015 0.000) 8.332 19.002 ( -0.828 10.414 0.000) 10.447 19.135 ( -4.826 16.334 0.000) 17.032 21.181 ( 16.589 8.324 0.000) 18.560 21.825 ( -8.142 4.510 0.000) 9.308 21.860 ( -2.860 11.359 0.000) 11.714 22.017 ( -7.677 7.107 0.000) 10.461 24.230 ( 23.756 -2.911 0.000) 23.934 24.333 ( 20.558 -5.620 0.000) 21.312 25.012 ( 4.992 3.227 0.000) 5.945 25.162 ( 2.474 0.363 0.000) 2.500 25.183 ( -5.667 -15.811 0.000) 16.796 25.311 ( -6.692 -3.343 0.000) 7.480 25.438 ( -5.481 1.016 0.000) 5.574 25.593 ( -13.779 4.181 0.000) 14.399 26.733 ( 10.597 -3.350 0.000) 11.114 26.903 ( 9.602 0.224 0.000) 9.605 27.195 ( -8.665 -4.335 0.000) 9.689 28.251 ( -30.490 -11.711 0.000) 32.661 ======================= Grid point 13 (10/50) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 15.699 5.573 0.000) 16.659 1.954 ( -0.904 0.542 0.000) 1.054 2.385 ( 13.745 10.257 0.000) 17.150 2.481 ( 3.429 4.173 0.000) 5.401 2.487 ( 11.985 -3.804 0.000) 12.574 2.587 ( 6.625 0.527 0.000) 6.645 2.599 ( -1.901 1.132 0.000) 2.213 2.723 ( -3.652 5.903 0.000) 6.941 2.805 ( -1.726 4.088 0.000) 4.438 2.818 ( -6.464 -1.814 0.000) 6.713 3.401 ( 2.613 6.811 0.000) 7.295 3.444 ( -2.671 -1.763 0.000) 3.200 3.815 ( 9.007 -2.699 0.000) 9.402 3.866 ( 1.586 -6.892 0.000) 7.072 3.948 ( 3.685 -3.663 0.000) 5.196 3.995 ( -1.596 -1.660 0.000) 2.303 5.078 ( 0.367 -1.530 0.000) 1.574 5.124 ( -1.191 4.364 0.000) 4.523 5.259 ( -1.291 8.124 0.000) 8.226 5.285 ( -4.802 4.048 0.000) 6.280 5.433 ( 3.700 -1.409 0.000) 3.959 5.486 ( -3.964 -6.874 0.000) 7.935 5.532 ( 4.013 0.622 0.000) 4.061 5.625 ( -6.806 -3.642 0.000) 7.719 5.994 ( 5.904 -11.807 0.000) 13.201 6.170 ( -11.839 -6.098 0.000) 13.317 6.596 ( 3.299 -5.077 0.000) 6.055 6.623 ( 1.613 -0.922 0.000) 1.858 7.012 ( 9.614 -6.372 0.000) 11.534 7.088 ( 4.175 -7.810 0.000) 8.856 7.457 ( 5.326 0.611 0.000) 5.361 7.553 ( -1.546 1.372 0.000) 2.067 7.595 ( -3.444 -0.800 0.000) 3.536 7.672 ( -12.558 -0.999 0.000) 12.598 7.903 ( 6.431 -0.145 0.000) 6.432 8.029 ( -5.486 -0.209 0.000) 5.490 8.372 ( 14.385 0.041 0.000) 14.385 8.672 ( -14.493 -0.135 0.000) 14.493 8.806 ( 0.170 3.875 0.000) 3.879 8.824 ( -1.611 -1.521 0.000) 2.215 8.893 ( 9.137 -0.444 0.000) 9.148 8.935 ( 0.654 -11.457 0.000) 11.475 9.011 ( -3.817 -8.420 0.000) 9.245 9.068 ( -4.167 -7.116 0.000) 8.247 9.339 ( 6.473 -9.465 0.000) 11.467 9.577 ( -13.889 -17.759 0.000) 22.545 9.588 ( 1.897 -5.758 0.000) 6.062 9.647 ( -3.648 -2.063 0.000) 4.191 10.223 ( 5.992 -16.315 0.000) 17.380 10.247 ( 4.547 -17.267 0.000) 17.855 10.342 ( -5.144 -14.978 0.000) 15.837 10.354 ( -6.314 -15.969 0.000) 17.172 10.535 ( 1.475 3.830 0.000) 4.104 10.597 ( -0.870 2.051 0.000) 2.228 10.628 ( 1.214 0.591 0.000) 1.350 10.699 ( -2.274 -2.393 0.000) 3.301 11.206 ( 7.307 -0.328 0.000) 7.314 11.323 ( 9.778 -2.007 0.000) 9.982 11.378 ( -4.682 -0.955 0.000) 4.778 11.672 ( -20.655 -5.792 0.000) 21.452 12.008 ( -0.025 -1.639 0.000) 1.639 12.051 ( -5.194 0.732 0.000) 5.245 12.202 ( 1.793 7.813 0.000) 8.016 12.220 ( -0.225 8.544 0.000) 8.547 12.427 ( 1.035 8.661 0.000) 8.723 12.457 ( -0.540 4.541 0.000) 4.573 12.517 ( 1.518 8.655 0.000) 8.787 12.550 ( -0.158 7.341 0.000) 7.343 13.035 ( 11.800 -2.404 0.000) 12.042 13.234 ( 1.317 2.581 0.000) 2.897 13.276 ( -12.159 -3.539 0.000) 12.663 13.332 ( -8.112 -0.021 0.000) 8.112 13.779 ( 1.636 0.318 0.000) 1.666 13.803 ( -0.947 -0.035 0.000) 0.948 14.012 ( -0.772 3.567 0.000) 3.650 14.018 ( -1.688 2.604 0.000) 3.103 14.847 ( 4.624 -2.755 0.000) 5.382 14.884 ( 1.160 -3.187 0.000) 3.392 14.931 ( 2.681 -1.976 0.000) 3.330 14.943 ( 1.448 -2.859 0.000) 3.205 16.940 ( 9.836 6.119 0.000) 11.584 16.945 ( 11.076 3.782 0.000) 11.704 17.103 ( -7.216 4.003 0.000) 8.252 17.134 ( -8.449 2.274 0.000) 8.750 18.103 ( 1.350 7.392 0.000) 7.514 18.132 ( -1.510 8.078 0.000) 8.218 18.154 ( 0.036 8.314 0.000) 8.314 18.160 ( -0.781 8.252 0.000) 8.289 18.948 ( 1.642 9.852 0.000) 9.988 18.979 ( -1.258 9.862 0.000) 9.942 18.990 ( 2.802 10.058 0.000) 10.441 19.054 ( -3.743 12.845 0.000) 13.380 21.448 ( 11.827 6.792 0.000) 13.638 21.653 ( -9.751 5.960 0.000) 11.429 21.844 ( 1.034 8.817 0.000) 8.878 21.898 ( -4.567 7.620 0.000) 8.884 24.666 ( 20.005 -6.853 0.000) 21.146 24.702 ( 16.450 -9.894 0.000) 19.196 25.024 ( -10.296 -9.569 0.000) 14.056 25.044 ( -11.020 -2.803 0.000) 11.371 25.147 ( 5.997 1.310 0.000) 6.138 25.276 ( 3.201 2.574 0.000) 4.108 25.328 ( -10.459 2.185 0.000) 10.685 25.354 ( -5.975 3.056 0.000) 6.711 26.887 ( 7.003 -1.898 0.000) 7.256 27.031 ( -8.124 -2.954 0.000) 8.644 27.213 ( 21.217 -4.433 0.000) 21.675 27.686 ( -27.519 -7.757 0.000) 28.591 ======================= Grid point 18 (11/50) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 0.000 28.050 0.000) 28.050 1.239 ( 0.000 30.511 0.000) 30.511 1.713 ( 0.000 10.981 0.000) 10.981 1.827 ( 0.000 52.586 0.000) 52.586 1.910 ( 0.000 18.858 0.000) 18.858 1.938 ( 0.000 22.234 0.000) 22.234 2.482 ( 0.000 12.031 0.000) 12.031 2.544 ( 0.000 8.238 0.000) 8.238 2.700 ( 0.000 18.805 0.000) 18.805 2.966 ( 0.000 22.101 0.000) 22.101 3.449 ( 0.000 -5.848 0.000) 5.848 3.745 ( 0.000 -8.245 0.000) 8.245 3.781 ( 0.000 -5.912 0.000) 5.912 3.897 ( 0.000 21.079 0.000) 21.079 3.897 ( 0.000 10.964 0.000) 10.964 4.136 ( 0.000 -2.404 0.000) 2.404 4.454 ( 0.000 2.063 0.000) 2.063 4.733 ( 0.000 -17.371 0.000) 17.371 4.812 ( 0.000 -15.188 0.000) 15.188 4.997 ( 0.000 -0.557 0.000) 0.557 5.289 ( 0.000 -4.024 0.000) 4.024 5.342 ( 0.000 -15.821 0.000) 15.821 5.615 ( 0.000 0.379 0.000) 0.379 5.891 ( 0.000 -21.770 0.000) 21.770 6.025 ( 0.000 -13.834 0.000) 13.834 6.136 ( 0.000 -11.563 0.000) 11.563 6.398 ( 0.000 -13.840 0.000) 13.840 6.445 ( 0.000 -26.258 0.000) 26.258 6.927 ( 0.000 -18.533 0.000) 18.533 6.940 ( 0.000 -14.970 0.000) 14.970 7.067 ( 0.000 -26.456 0.000) 26.456 7.499 ( 0.000 3.827 0.000) 3.827 7.610 ( 0.000 -11.957 0.000) 11.957 7.653 ( 0.000 -12.000 0.000) 12.000 7.706 ( 0.000 1.725 0.000) 1.725 8.103 ( 0.000 -19.566 0.000) 19.566 8.190 ( 0.000 8.879 0.000) 8.879 8.490 ( 0.000 1.550 0.000) 1.550 8.506 ( 0.000 -6.639 0.000) 6.639 8.623 ( 0.000 4.339 0.000) 4.339 8.774 ( 0.000 9.457 0.000) 9.457 8.827 ( 0.000 -3.226 0.000) 3.226 8.917 ( 0.000 -0.389 0.000) 0.389 9.250 ( 0.000 -10.383 0.000) 10.383 9.294 ( 0.000 5.273 0.000) 5.273 9.507 ( 0.000 -5.239 0.000) 5.239 9.624 ( 0.000 -18.500 0.000) 18.500 9.663 ( 0.000 -31.807 0.000) 31.807 9.711 ( 0.000 -1.535 0.000) 1.535 10.228 ( 0.000 -10.178 0.000) 10.178 10.287 ( 0.000 -6.623 0.000) 6.623 10.296 ( 0.000 -2.258 0.000) 2.258 10.632 ( 0.000 -1.737 0.000) 1.737 10.733 ( 0.000 -3.571 0.000) 3.571 10.775 ( 0.000 1.445 0.000) 1.445 11.139 ( 0.000 3.980 0.000) 3.980 11.163 ( 0.000 -4.264 0.000) 4.264 11.163 ( 0.000 5.053 0.000) 5.053 11.722 ( 0.000 -11.776 0.000) 11.776 11.954 ( 0.000 0.052 0.000) 0.052 12.133 ( 0.000 7.619 0.000) 7.619 12.493 ( 0.000 -5.634 0.000) 5.634 12.553 ( 0.000 4.974 0.000) 4.974 12.623 ( 0.000 11.202 0.000) 11.202 12.675 ( 0.000 15.627 0.000) 15.627 12.798 ( 0.000 -20.935 0.000) 20.935 12.909 ( 0.000 8.203 0.000) 8.203 13.076 ( 0.000 -1.036 0.000) 1.036 13.354 ( 0.000 1.744 0.000) 1.744 13.374 ( 0.000 1.069 0.000) 1.069 13.461 ( 0.000 3.337 0.000) 3.337 13.617 ( 0.000 3.339 0.000) 3.339 13.766 ( 0.000 12.453 0.000) 12.453 13.911 ( 0.000 0.434 0.000) 0.434 14.070 ( 0.000 2.556 0.000) 2.556 14.180 ( 0.000 -10.273 0.000) 10.273 14.291 ( 0.000 0.064 0.000) 0.064 14.352 ( 0.000 -3.932 0.000) 3.932 14.367 ( 0.000 -5.144 0.000) 5.144 14.636 ( 0.000 -0.946 0.000) 0.946 16.434 ( 0.000 18.842 0.000) 18.842 16.601 ( 0.000 18.474 0.000) 18.474 17.429 ( 0.000 7.967 0.000) 7.967 17.691 ( 0.000 9.703 0.000) 9.703 17.989 ( 0.000 -2.659 0.000) 2.659 18.087 ( 0.000 -0.295 0.000) 0.295 18.310 ( 0.000 5.090 0.000) 5.090 18.410 ( 0.000 6.801 0.000) 6.801 19.046 ( 0.000 9.753 0.000) 9.753 19.241 ( 0.000 9.509 0.000) 9.509 19.521 ( 0.000 -3.478 0.000) 3.478 19.570 ( 0.000 -2.667 0.000) 2.667 20.677 ( 0.000 44.170 0.000) 44.170 22.078 ( 0.000 0.262 0.000) 0.262 22.635 ( 0.000 11.272 0.000) 11.272 23.107 ( 0.000 2.886 0.000) 2.886 23.462 ( 0.000 -1.392 0.000) 1.392 23.687 ( 0.000 12.345 0.000) 12.345 24.090 ( 0.000 -13.426 0.000) 13.426 24.969 ( 0.000 6.678 0.000) 6.678 25.246 ( 0.000 12.177 0.000) 12.177 25.275 ( 0.000 -11.273 0.000) 11.273 25.739 ( 0.000 -4.008 0.000) 4.008 26.183 ( 0.000 10.528 0.000) 10.528 26.239 ( 0.000 9.226 0.000) 9.226 26.761 ( 0.000 -13.736 0.000) 13.736 27.322 ( 0.000 -10.715 0.000) 10.715 28.835 ( 0.000 -32.884 0.000) 32.884 ======================= Grid point 19 (12/50) ======================= q-point: ( 0.11 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 7.216 26.099 0.000) 27.078 1.225 ( 2.850 36.813 0.000) 36.923 1.946 ( 21.554 8.427 0.000) 23.143 1.998 ( 12.270 20.252 0.000) 23.679 2.040 ( 10.377 22.237 0.000) 24.539 2.109 ( 18.069 33.856 0.000) 38.376 2.501 ( 1.802 12.274 0.000) 12.405 2.581 ( 3.719 8.158 0.000) 8.966 2.613 ( -4.553 21.245 0.000) 21.727 2.993 ( 2.172 20.203 0.000) 20.320 3.413 ( -3.503 -3.810 0.000) 5.176 3.722 ( -13.518 15.521 0.000) 20.582 3.747 ( -1.145 -5.744 0.000) 5.858 3.782 ( -0.431 -5.701 0.000) 5.717 3.939 ( 4.094 8.396 0.000) 9.340 4.096 ( -4.675 -0.088 0.000) 4.676 4.565 ( 10.648 0.148 0.000) 10.649 4.726 ( 2.443 -14.132 0.000) 14.342 4.943 ( 5.902 -3.442 0.000) 6.833 5.061 ( 12.486 -8.516 0.000) 15.114 5.199 ( -6.043 -4.037 0.000) 7.268 5.505 ( 12.634 -16.028 0.000) 20.409 5.660 ( -0.489 -5.590 0.000) 5.611 5.819 ( -5.712 -15.080 0.000) 16.126 5.985 ( 0.161 -8.514 0.000) 8.516 6.166 ( -7.119 -20.744 0.000) 21.932 6.312 ( 0.854 -11.455 0.000) 11.487 6.449 ( -0.931 -13.383 0.000) 13.415 6.753 ( -13.072 -8.949 0.000) 15.841 6.845 ( -5.643 -18.592 0.000) 19.429 7.238 ( 13.783 -24.943 0.000) 28.498 7.582 ( -0.588 -20.867 0.000) 20.875 7.628 ( 5.130 -5.626 0.000) 7.613 7.680 ( -1.341 1.808 0.000) 2.251 7.737 ( 5.799 2.943 0.000) 6.503 8.068 ( -6.452 4.258 0.000) 7.731 8.216 ( 0.237 -15.977 0.000) 15.979 8.229 ( -5.836 -8.271 0.000) 10.122 8.618 ( -0.832 -4.488 0.000) 4.565 8.640 ( -0.078 -3.673 0.000) 3.674 8.745 ( -2.454 9.783 0.000) 10.086 8.825 ( 1.028 -3.463 0.000) 3.613 8.997 ( 6.996 5.525 0.000) 8.914 9.274 ( -2.607 2.232 0.000) 3.432 9.295 ( 4.241 -12.379 0.000) 13.085 9.521 ( 0.573 -11.377 0.000) 11.392 9.542 ( -5.364 -11.593 0.000) 12.774 9.656 ( -0.198 -26.763 0.000) 26.764 9.762 ( 2.426 -5.731 0.000) 6.224 10.169 ( -6.153 -4.971 0.000) 7.910 10.260 ( -3.226 -8.653 0.000) 9.235 10.281 ( -1.699 -7.828 0.000) 8.010 10.627 ( -0.483 -0.916 0.000) 1.036 10.683 ( -3.657 -0.729 0.000) 3.729 10.780 ( -0.479 0.667 0.000) 0.821 11.057 ( -8.617 -1.661 0.000) 8.776 11.128 ( -0.674 4.755 0.000) 4.802 11.169 ( -0.628 4.365 0.000) 4.410 11.689 ( -3.366 -10.752 0.000) 11.267 11.991 ( 3.466 -1.292 0.000) 3.699 12.110 ( -2.054 6.031 0.000) 6.371 12.435 ( -3.922 0.675 0.000) 3.979 12.517 ( -4.094 2.841 0.000) 4.983 12.593 ( -2.477 9.839 0.000) 10.146 12.675 ( -11.503 -19.514 0.000) 22.652 12.724 ( 2.635 11.190 0.000) 11.496 12.832 ( -6.985 10.548 0.000) 12.651 12.941 ( -8.765 6.621 0.000) 10.985 13.190 ( -11.741 2.761 0.000) 12.061 13.396 ( 1.396 -0.916 0.000) 1.669 13.507 ( 0.818 3.116 0.000) 3.222 13.633 ( 1.546 2.722 0.000) 3.130 13.815 ( -6.858 -0.322 0.000) 6.866 13.984 ( -7.030 -1.952 0.000) 7.296 14.051 ( 21.316 5.228 0.000) 21.948 14.188 ( -1.117 -7.091 0.000) 7.178 14.237 ( -3.026 1.862 0.000) 3.553 14.387 ( 4.247 -2.069 0.000) 4.724 14.492 ( 9.156 -4.541 0.000) 10.221 14.667 ( 3.088 -0.217 0.000) 3.095 16.512 ( 7.587 17.916 0.000) 19.456 16.656 ( 5.536 17.912 0.000) 18.748 17.413 ( -1.446 8.300 0.000) 8.425 17.627 ( -5.579 8.599 0.000) 10.250 18.051 ( 4.974 -1.038 0.000) 5.081 18.130 ( 4.032 0.872 0.000) 4.125 18.314 ( 0.309 5.408 0.000) 5.417 18.405 ( -0.563 6.921 0.000) 6.944 19.057 ( 1.122 9.772 0.000) 9.836 19.243 ( 0.153 9.671 0.000) 9.672 19.440 ( -9.073 4.894 0.000) 10.308 19.525 ( -1.575 -0.604 0.000) 1.686 20.850 ( 15.106 33.963 0.000) 37.170 22.068 ( -0.998 1.471 0.000) 1.778 22.557 ( -7.241 11.649 0.000) 13.716 22.826 ( -24.443 16.843 0.000) 29.684 23.576 ( 3.513 4.114 0.000) 5.410 23.576 ( 10.964 -2.807 0.000) 11.318 24.471 ( 21.213 -18.683 0.000) 28.268 24.983 ( 1.411 6.064 0.000) 6.226 25.208 ( -2.536 1.665 0.000) 3.034 25.304 ( 1.574 -1.297 0.000) 2.040 25.677 ( -5.222 -1.573 0.000) 5.454 26.145 ( -8.850 5.630 0.000) 10.489 26.286 ( 8.720 7.326 0.000) 11.388 26.772 ( 1.084 -8.837 0.000) 8.904 27.288 ( -3.404 -10.192 0.000) 10.746 28.709 ( -12.723 -30.594 0.000) 33.134 ======================= Grid point 20 (13/50) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 12.876 21.576 0.000) 25.126 1.432 ( 17.869 28.349 0.000) 33.511 2.187 ( 5.600 17.244 0.000) 18.131 2.309 ( 17.132 20.412 0.000) 26.649 2.332 ( 5.476 17.428 0.000) 18.268 2.411 ( 22.415 6.514 0.000) 23.342 2.521 ( 3.457 14.462 0.000) 14.869 2.675 ( 5.729 7.559 0.000) 9.485 2.793 ( 16.742 14.611 0.000) 22.221 3.014 ( -0.769 15.018 0.000) 15.038 3.350 ( -0.316 3.108 0.000) 3.124 3.500 ( -7.388 10.774 0.000) 13.064 3.696 ( -2.874 -0.004 0.000) 2.874 3.775 ( -0.164 -4.064 0.000) 4.068 3.958 ( -8.734 1.663 0.000) 8.891 4.022 ( 3.706 6.006 0.000) 7.057 4.808 ( 12.100 -4.713 0.000) 12.985 4.873 ( 11.231 -9.094 0.000) 14.451 5.060 ( 8.479 -2.602 0.000) 8.869 5.142 ( 1.815 -3.549 0.000) 3.986 5.346 ( 9.911 -8.486 0.000) 13.047 5.526 ( -7.458 -14.388 0.000) 16.206 5.687 ( -1.318 -19.079 0.000) 19.125 5.731 ( -1.102 5.563 0.000) 5.671 5.892 ( -9.791 -12.740 0.000) 16.068 6.144 ( 13.579 -5.360 0.000) 14.599 6.271 ( -14.393 -6.664 0.000) 15.861 6.471 ( 10.324 -8.647 0.000) 13.467 6.648 ( -0.557 -7.739 0.000) 7.759 6.737 ( -5.153 -14.228 0.000) 15.132 7.501 ( 10.516 -16.066 0.000) 19.202 7.522 ( -5.446 -17.944 0.000) 18.753 7.606 ( -5.072 4.571 0.000) 6.828 7.711 ( 6.216 -6.009 0.000) 8.646 7.802 ( 3.435 -6.012 0.000) 6.924 7.936 ( -13.327 -5.232 0.000) 14.317 8.126 ( 7.909 -4.739 0.000) 9.220 8.345 ( -2.166 -15.533 0.000) 15.683 8.571 ( 1.750 -15.165 0.000) 15.266 8.613 ( -1.649 -9.424 0.000) 9.567 8.715 ( 0.060 5.139 0.000) 5.139 8.839 ( -0.595 -5.693 0.000) 5.724 9.116 ( 3.552 5.105 0.000) 6.219 9.174 ( -7.794 -3.568 0.000) 8.572 9.380 ( 3.954 -10.530 0.000) 11.248 9.463 ( -2.680 -6.404 0.000) 6.942 9.487 ( -4.193 -22.457 0.000) 22.845 9.688 ( 3.582 -16.049 0.000) 16.444 9.762 ( -3.150 -4.694 0.000) 5.653 10.009 ( -9.474 -2.722 0.000) 9.857 10.146 ( -8.388 -14.338 0.000) 16.611 10.222 ( -4.498 -13.275 0.000) 14.017 10.614 ( -0.894 2.102 0.000) 2.284 10.621 ( -2.306 1.954 0.000) 3.023 10.768 ( -0.103 2.725 0.000) 2.727 10.884 ( -7.541 0.025 0.000) 7.541 11.127 ( 0.586 4.702 0.000) 4.739 11.167 ( 0.890 5.894 0.000) 5.961 11.593 ( -6.524 -8.264 0.000) 10.529 12.049 ( 0.086 -8.664 0.000) 8.664 12.061 ( -2.946 2.167 0.000) 3.657 12.317 ( -14.667 -8.480 0.000) 16.942 12.381 ( -1.492 4.736 0.000) 4.966 12.497 ( -6.284 0.325 0.000) 6.293 12.545 ( -2.000 7.215 0.000) 7.487 12.708 ( -5.056 11.452 0.000) 12.519 12.747 ( 0.026 10.388 0.000) 10.388 12.820 ( -3.547 11.595 0.000) 12.125 12.950 ( -11.297 3.899 0.000) 11.951 13.399 ( -1.271 -3.228 0.000) 3.469 13.468 ( -5.143 3.090 0.000) 6.000 13.637 ( -3.061 -0.373 0.000) 3.084 13.731 ( -0.846 -0.404 0.000) 0.938 13.852 ( -5.168 -2.992 0.000) 5.972 14.139 ( -2.984 -2.504 0.000) 3.895 14.171 ( -2.412 3.782 0.000) 4.486 14.454 ( 17.677 0.078 0.000) 17.677 14.510 ( 7.811 -2.076 0.000) 8.083 14.665 ( 8.262 -4.088 0.000) 9.218 14.745 ( 4.694 0.237 0.000) 4.700 16.697 ( 10.944 15.642 0.000) 19.091 16.798 ( 8.706 16.416 0.000) 18.582 17.382 ( -1.741 8.751 0.000) 8.923 17.504 ( -6.855 7.673 0.000) 10.289 18.142 ( 4.244 1.750 0.000) 4.591 18.218 ( 4.590 3.445 0.000) 5.739 18.321 ( 0.437 6.254 0.000) 6.269 18.388 ( -1.130 7.278 0.000) 7.366 19.088 ( 2.164 9.831 0.000) 10.066 19.244 ( -0.142 10.036 0.000) 10.037 19.279 ( -6.582 11.209 0.000) 12.999 19.480 ( -3.301 4.251 0.000) 5.382 21.163 ( 16.059 22.239 0.000) 27.431 22.035 ( -2.559 4.586 0.000) 5.252 22.393 ( -8.998 12.421 0.000) 15.337 22.412 ( -16.545 21.627 0.000) 27.230 23.779 ( 15.469 -2.305 0.000) 15.640 23.843 ( 15.887 -6.330 0.000) 17.101 24.753 ( 8.639 -19.768 0.000) 21.573 25.021 ( 2.539 3.933 0.000) 4.681 25.158 ( -2.831 -3.028 0.000) 4.145 25.325 ( 0.617 2.853 0.000) 2.919 25.570 ( -5.555 0.671 0.000) 5.595 25.925 ( -13.153 3.018 0.000) 13.495 26.478 ( 10.707 2.591 0.000) 11.016 26.802 ( 2.188 -3.422 0.000) 4.062 27.197 ( -5.835 -8.767 0.000) 10.531 28.373 ( -21.331 -24.988 0.000) 32.854 ======================= Grid point 21 (14/50) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 14.999 16.649 0.000) 22.409 1.823 ( 19.693 15.585 0.000) 25.114 2.298 ( 8.678 14.527 0.000) 16.921 2.430 ( 5.201 10.532 0.000) 11.746 2.606 ( 5.010 11.644 0.000) 12.676 2.622 ( 5.053 11.456 0.000) 12.521 2.650 ( 7.831 13.636 0.000) 15.725 2.832 ( 8.218 5.737 0.000) 10.023 2.903 ( -2.928 1.618 0.000) 3.345 3.000 ( 1.640 9.420 0.000) 9.562 3.431 ( -1.405 9.257 0.000) 9.363 3.500 ( 10.336 12.387 0.000) 16.133 3.693 ( 4.091 3.904 0.000) 5.655 3.794 ( 2.477 -3.860 0.000) 4.587 3.812 ( -5.090 0.157 0.000) 5.092 4.054 ( -1.079 5.205 0.000) 5.315 4.942 ( 2.478 -8.928 0.000) 9.266 5.083 ( 10.115 -4.243 0.000) 10.969 5.250 ( 9.420 -3.281 0.000) 9.975 5.272 ( 9.359 -3.705 0.000) 10.066 5.377 ( 1.145 -1.020 0.000) 1.533 5.435 ( -14.097 -12.790 0.000) 19.034 5.487 ( 0.148 -5.935 0.000) 5.937 5.742 ( -14.538 -1.887 0.000) 14.660 5.822 ( 5.947 7.966 0.000) 9.941 6.174 ( 5.400 -9.701 0.000) 11.103 6.406 ( 11.103 -7.385 0.000) 13.334 6.506 ( -10.542 -3.292 0.000) 11.044 6.694 ( 2.803 -10.137 0.000) 10.518 6.715 ( 10.354 -9.952 0.000) 14.362 7.437 ( -1.487 -5.934 0.000) 6.118 7.555 ( -1.374 -4.291 0.000) 4.506 7.585 ( -1.272 -2.118 0.000) 2.471 7.764 ( -1.031 -5.913 0.000) 6.002 7.843 ( -1.602 -10.740 0.000) 10.859 7.877 ( 4.479 -9.625 0.000) 10.616 8.227 ( 3.132 -4.087 0.000) 5.149 8.271 ( 3.115 -23.219 0.000) 23.427 8.603 ( -0.196 -20.203 0.000) 20.204 8.633 ( 1.628 -16.243 0.000) 16.325 8.757 ( 3.885 1.052 0.000) 4.024 8.801 ( -4.065 -8.895 0.000) 9.779 9.002 ( -8.545 -4.707 0.000) 9.755 9.095 ( -5.258 2.304 0.000) 5.741 9.368 ( -7.436 -18.414 0.000) 19.859 9.420 ( -2.918 -2.505 0.000) 3.845 9.455 ( 3.544 -3.586 0.000) 5.042 9.640 ( -7.431 -5.803 0.000) 9.428 9.767 ( 4.088 -16.876 0.000) 17.364 9.853 ( -6.196 -7.694 0.000) 9.878 9.976 ( -8.078 -22.401 0.000) 23.813 10.110 ( -6.972 -16.461 0.000) 17.877 10.604 ( 0.687 4.312 0.000) 4.367 10.604 ( 0.567 4.332 0.000) 4.369 10.774 ( 0.093 4.154 0.000) 4.155 10.793 ( -2.921 3.345 0.000) 4.441 11.145 ( 1.239 2.284 0.000) 2.599 11.212 ( 3.974 4.588 0.000) 6.070 11.452 ( -7.580 -5.274 0.000) 9.235 11.853 ( -16.081 -13.153 0.000) 20.774 12.003 ( -2.687 -0.663 0.000) 2.767 12.187 ( -3.889 0.156 0.000) 3.892 12.357 ( -5.689 5.409 0.000) 7.850 12.368 ( -0.314 5.550 0.000) 5.559 12.532 ( 0.699 4.908 0.000) 4.958 12.640 ( -3.124 7.704 0.000) 8.313 12.740 ( -0.390 11.048 0.000) 11.054 12.753 ( -2.357 10.507 0.000) 10.768 12.884 ( 4.153 4.517 0.000) 6.136 13.343 ( -4.713 -4.075 0.000) 6.230 13.352 ( -5.615 2.867 0.000) 6.304 13.497 ( -9.642 -1.693 0.000) 9.789 13.750 ( 1.765 0.011 0.000) 1.765 13.804 ( -0.918 -1.587 0.000) 1.833 14.098 ( -1.142 1.853 0.000) 2.176 14.132 ( -1.718 4.594 0.000) 4.905 14.662 ( 7.426 -2.971 0.000) 7.998 14.716 ( 9.219 -2.332 0.000) 9.509 14.799 ( 5.550 -3.728 0.000) 6.686 14.832 ( 3.920 -0.776 0.000) 3.996 16.907 ( 10.409 12.621 0.000) 16.359 16.973 ( 9.120 14.473 0.000) 17.107 17.340 ( -2.880 9.200 0.000) 9.640 17.370 ( -7.008 7.482 0.000) 10.252 18.213 ( 3.174 4.731 0.000) 5.697 18.293 ( 2.977 5.967 0.000) 6.669 18.329 ( 0.248 7.251 0.000) 7.255 18.362 ( -1.573 7.731 0.000) 7.890 19.140 ( 3.213 9.897 0.000) 10.406 19.198 ( -1.995 11.935 0.000) 12.101 19.235 ( -0.813 10.425 0.000) 10.456 19.400 ( -4.793 7.998 0.000) 9.324 21.443 ( 12.968 16.307 0.000) 20.835 21.964 ( -4.988 8.428 0.000) 9.794 22.190 ( -7.169 18.986 0.000) 20.294 22.233 ( -7.150 13.228 0.000) 15.037 24.116 ( 18.254 -8.420 0.000) 20.102 24.157 ( 15.936 -11.005 0.000) 19.366 24.838 ( 0.968 -15.675 0.000) 15.705 25.050 ( -2.766 -8.351 0.000) 8.797 25.117 ( 1.511 4.172 0.000) 4.437 25.335 ( 0.793 5.702 0.000) 5.757 25.468 ( -5.169 1.600 0.000) 5.411 25.666 ( -13.154 3.244 0.000) 13.548 26.687 ( 10.440 -0.678 0.000) 10.462 26.871 ( 6.038 -2.909 0.000) 6.703 27.074 ( -6.680 -6.760 0.000) 9.503 27.925 ( -24.311 -18.349 0.000) 30.458 ======================= Grid point 22 (15/50) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( 11.554 12.577 0.000) 17.079 2.064 ( 3.037 10.628 0.000) 11.053 2.477 ( 6.505 2.824 0.000) 7.092 2.558 ( -3.889 1.714 0.000) 4.250 2.592 ( 12.128 8.349 0.000) 14.724 2.675 ( 2.783 10.351 0.000) 10.719 2.728 ( -2.104 15.716 0.000) 15.856 2.832 ( -7.942 2.872 0.000) 8.445 2.907 ( 5.533 10.734 0.000) 12.076 3.035 ( -3.318 15.077 0.000) 15.438 3.476 ( 7.761 8.146 0.000) 11.251 3.583 ( -0.468 10.998 0.000) 11.008 3.761 ( -0.220 -3.099 0.000) 3.107 3.782 ( 0.587 0.245 0.000) 0.636 3.875 ( 4.976 -2.019 0.000) 5.370 3.976 ( -5.778 0.788 0.000) 5.831 5.023 ( 7.973 -3.485 0.000) 8.702 5.215 ( -6.797 1.050 0.000) 6.878 5.266 ( 3.957 -7.247 0.000) 8.257 5.353 ( -0.329 -4.414 0.000) 4.426 5.418 ( 4.648 2.554 0.000) 5.303 5.441 ( 3.018 -0.607 0.000) 3.078 5.478 ( -1.066 3.421 0.000) 3.584 5.502 ( -5.756 -3.798 0.000) 6.896 5.916 ( 7.009 3.624 0.000) 7.890 6.145 ( -13.830 2.785 0.000) 14.108 6.407 ( 5.804 -11.962 0.000) 13.296 6.495 ( -1.102 -10.035 0.000) 10.095 6.844 ( 8.494 -8.809 0.000) 12.237 6.884 ( 5.014 -10.574 0.000) 11.702 7.463 ( 4.452 -3.957 0.000) 5.956 7.530 ( -2.307 -4.616 0.000) 5.160 7.534 ( -0.607 -3.045 0.000) 3.105 7.652 ( -12.440 -2.453 0.000) 12.680 7.841 ( 5.759 -7.881 0.000) 9.761 7.920 ( -1.346 -11.134 0.000) 11.215 8.355 ( 11.368 -4.502 0.000) 12.226 8.447 ( 8.557 -31.657 0.000) 32.793 8.570 ( -3.301 -25.464 0.000) 25.677 8.620 ( -10.925 -9.712 0.000) 14.617 8.697 ( 4.985 -7.190 0.000) 8.749 8.803 ( -0.917 -11.417 0.000) 11.454 8.897 ( -2.349 -3.094 0.000) 3.884 8.957 ( -8.140 5.180 0.000) 9.648 9.255 ( -1.580 -5.436 0.000) 5.661 9.317 ( -6.316 3.309 0.000) 7.130 9.520 ( 3.027 -4.503 0.000) 5.426 9.564 ( -1.608 -10.613 0.000) 10.734 9.782 ( -0.471 -16.653 0.000) 16.659 9.820 ( -1.281 -22.529 0.000) 22.566 9.877 ( 0.787 -21.276 0.000) 21.291 9.972 ( -6.796 -18.279 0.000) 19.502 10.641 ( 2.985 5.787 0.000) 6.512 10.651 ( 3.421 3.948 0.000) 5.224 10.732 ( -3.216 6.504 0.000) 7.256 10.748 ( -2.957 4.796 0.000) 5.634 11.188 ( 3.709 -1.238 0.000) 3.910 11.277 ( -3.113 -2.457 0.000) 3.966 11.373 ( 5.535 0.597 0.000) 5.567 11.572 ( -12.799 -3.715 0.000) 13.327 11.979 ( 0.733 -1.123 0.000) 1.341 12.050 ( -6.863 -0.874 0.000) 6.919 12.339 ( 1.212 5.347 0.000) 5.483 12.359 ( -0.718 5.164 0.000) 5.214 12.557 ( 1.469 3.736 0.000) 4.015 12.587 ( -1.963 4.781 0.000) 5.168 12.741 ( 0.502 11.273 0.000) 11.284 12.747 ( 0.220 10.560 0.000) 10.563 13.019 ( 8.960 1.291 0.000) 9.053 13.204 ( -9.491 -2.675 0.000) 9.861 13.288 ( -0.441 2.610 0.000) 2.647 13.340 ( -5.657 1.025 0.000) 5.749 13.779 ( 1.084 -0.468 0.000) 1.181 13.793 ( -0.477 -1.129 0.000) 1.225 14.091 ( 0.269 4.124 0.000) 4.132 14.104 ( -1.104 4.774 0.000) 4.900 14.779 ( 4.344 -3.494 0.000) 5.575 14.813 ( 1.230 -3.455 0.000) 3.667 14.875 ( 2.229 -3.100 0.000) 3.818 14.884 ( 1.238 -2.187 0.000) 2.513 17.088 ( 8.332 9.756 0.000) 12.829 17.138 ( 7.754 12.358 0.000) 14.589 17.234 ( -7.168 8.065 0.000) 10.790 17.263 ( -5.208 10.368 0.000) 11.603 18.268 ( 2.621 6.893 0.000) 7.374 18.314 ( -1.992 7.719 0.000) 7.972 18.332 ( 1.160 7.531 0.000) 7.619 18.343 ( -0.261 7.942 0.000) 7.946 19.189 ( 0.662 11.188 0.000) 11.208 19.204 ( 1.209 9.902 0.000) 9.975 19.222 ( 1.748 10.784 0.000) 10.924 19.305 ( -4.956 9.646 0.000) 10.845 21.665 ( 10.249 13.678 0.000) 17.092 21.840 ( -7.913 11.599 0.000) 14.041 22.113 ( -1.258 16.354 0.000) 16.402 22.132 ( -3.160 14.415 0.000) 14.757 24.415 ( 9.335 -16.662 0.000) 19.099 24.417 ( 10.374 -16.305 0.000) 19.325 24.831 ( 0.231 -8.867 0.000) 8.870 24.924 ( -8.137 -8.189 0.000) 11.545 25.209 ( 6.762 3.924 0.000) 7.818 25.356 ( -7.283 1.488 0.000) 7.434 25.366 ( 2.647 6.036 0.000) 6.591 25.454 ( -7.614 5.650 0.000) 9.482 26.839 ( 5.829 -2.390 0.000) 6.300 26.950 ( -6.100 -4.505 0.000) 7.583 27.090 ( 16.548 -6.843 0.000) 17.907 27.470 ( -22.318 -12.137 0.000) 25.405 ======================= Grid point 27 (16/50) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 0.000 30.073 0.000) 30.073 1.872 ( 0.000 29.373 0.000) 29.373 2.032 ( 0.000 18.846 0.000) 18.846 2.340 ( 0.000 21.147 0.000) 21.147 2.394 ( 0.000 18.980 0.000) 18.980 2.715 ( 0.000 7.877 0.000) 7.877 2.768 ( 0.000 14.820 0.000) 14.820 2.800 ( 0.000 31.034 0.000) 31.034 2.971 ( 0.000 8.635 0.000) 8.635 3.285 ( 0.000 -9.853 0.000) 9.853 3.346 ( 0.000 5.992 0.000) 5.992 3.588 ( 0.000 -1.788 0.000) 1.788 3.620 ( 0.000 -8.928 0.000) 8.928 4.177 ( 0.000 6.996 0.000) 6.996 4.227 ( 0.000 20.137 0.000) 20.137 4.335 ( 0.000 -19.691 0.000) 19.691 4.403 ( 0.000 26.410 0.000) 26.410 4.504 ( 0.000 -9.792 0.000) 9.792 4.512 ( 0.000 3.208 0.000) 3.208 4.978 ( 0.000 -3.835 0.000) 3.835 5.043 ( 0.000 -12.041 0.000) 12.041 5.177 ( 0.000 -6.251 0.000) 6.251 5.328 ( 0.000 -23.278 0.000) 23.278 5.557 ( 0.000 -5.144 0.000) 5.144 5.788 ( 0.000 -18.994 0.000) 18.994 5.794 ( 0.000 -14.395 0.000) 14.395 5.908 ( 0.000 -23.941 0.000) 23.941 6.211 ( 0.000 -3.745 0.000) 3.745 6.474 ( 0.000 -27.725 0.000) 27.725 6.542 ( 0.000 -20.535 0.000) 20.535 6.721 ( 0.000 1.175 0.000) 1.175 7.391 ( 0.000 -7.048 0.000) 7.048 7.498 ( 0.000 -3.798 0.000) 3.798 7.650 ( 0.000 9.682 0.000) 9.682 7.698 ( 0.000 -3.202 0.000) 3.202 7.776 ( 0.000 -9.882 0.000) 9.882 8.347 ( 0.000 -0.603 0.000) 0.603 8.360 ( 0.000 -7.000 0.000) 7.000 8.472 ( 0.000 -3.237 0.000) 3.237 8.549 ( 0.000 -5.132 0.000) 5.132 8.746 ( 0.000 -8.214 0.000) 8.214 8.788 ( 0.000 -8.630 0.000) 8.630 8.933 ( 0.000 -28.723 0.000) 28.723 9.031 ( 0.000 3.566 0.000) 3.566 9.180 ( 0.000 -18.408 0.000) 18.408 9.219 ( 0.000 7.659 0.000) 7.659 9.337 ( 0.000 -1.917 0.000) 1.917 9.509 ( 0.000 6.375 0.000) 6.375 9.690 ( 0.000 -1.304 0.000) 1.304 10.032 ( 0.000 -7.929 0.000) 7.929 10.223 ( 0.000 -0.197 0.000) 0.197 10.242 ( 0.000 -1.884 0.000) 1.884 10.619 ( 0.000 0.082 0.000) 0.082 10.668 ( 0.000 -2.435 0.000) 2.435 10.815 ( 0.000 2.276 0.000) 2.276 11.073 ( 0.000 -4.081 0.000) 4.081 11.188 ( 0.000 0.776 0.000) 0.776 11.212 ( 0.000 0.374 0.000) 0.374 11.458 ( 0.000 -12.384 0.000) 12.384 11.796 ( 0.000 -16.474 0.000) 16.474 12.297 ( 0.000 7.486 0.000) 7.486 12.371 ( 0.000 -8.876 0.000) 8.876 12.413 ( 0.000 -2.439 0.000) 2.439 12.591 ( 0.000 -0.749 0.000) 0.749 12.869 ( 0.000 11.586 0.000) 11.586 12.955 ( 0.000 10.714 0.000) 10.714 13.087 ( 0.000 7.138 0.000) 7.138 13.204 ( 0.000 4.825 0.000) 4.825 13.363 ( 0.000 -0.367 0.000) 0.367 13.384 ( 0.000 0.043 0.000) 0.043 13.542 ( 0.000 4.479 0.000) 4.479 13.682 ( 0.000 2.451 0.000) 2.451 13.907 ( 0.000 -0.460 0.000) 0.460 13.989 ( 0.000 -6.970 0.000) 6.970 14.054 ( 0.000 12.874 0.000) 12.874 14.118 ( 0.000 1.937 0.000) 1.937 14.269 ( 0.000 -3.985 0.000) 3.985 14.315 ( 0.000 -0.339 0.000) 0.339 14.317 ( 0.000 2.003 0.000) 2.003 14.592 ( 0.000 -3.244 0.000) 3.244 16.863 ( 0.000 21.276 0.000) 21.276 17.022 ( 0.000 20.960 0.000) 20.960 17.687 ( 0.000 15.112 0.000) 15.112 17.880 ( 0.000 -8.055 0.000) 8.055 17.931 ( 0.000 12.757 0.000) 12.757 18.016 ( 0.000 -6.850 0.000) 6.850 18.359 ( 0.000 -1.054 0.000) 1.054 18.488 ( 0.000 0.123 0.000) 0.123 19.238 ( 0.000 7.934 0.000) 7.934 19.387 ( 0.000 4.422 0.000) 4.422 19.457 ( 0.000 -2.473 0.000) 2.473 19.518 ( 0.000 -2.210 0.000) 2.210 21.430 ( 0.000 27.797 0.000) 27.797 22.084 ( 0.000 -0.170 0.000) 0.170 22.891 ( 0.000 12.946 0.000) 12.946 23.186 ( 0.000 4.423 0.000) 4.423 23.424 ( 0.000 -2.246 0.000) 2.246 23.786 ( 0.000 -15.102 0.000) 15.102 23.973 ( 0.000 14.762 0.000) 14.762 24.993 ( 0.000 -15.312 0.000) 15.312 25.128 ( 0.000 8.276 0.000) 8.276 25.530 ( 0.000 14.560 0.000) 14.560 25.631 ( 0.000 -6.274 0.000) 6.274 26.419 ( 0.000 10.609 0.000) 10.609 26.459 ( 0.000 -14.720 0.000) 14.720 26.502 ( 0.000 16.931 0.000) 16.931 27.086 ( 0.000 -11.370 0.000) 11.370 28.135 ( 0.000 -32.979 0.000) 32.979 ======================= Grid point 28 (17/50) ======================= q-point: ( 0.11 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 3.436 27.975 0.000) 28.185 1.926 ( 5.259 30.178 0.000) 30.633 2.200 ( 15.687 15.623 0.000) 22.139 2.401 ( 5.814 19.192 0.000) 20.053 2.495 ( 10.223 18.674 0.000) 21.290 2.758 ( 4.232 8.772 0.000) 9.739 2.758 ( 0.138 16.535 0.000) 16.536 2.839 ( -1.376 16.347 0.000) 16.405 2.956 ( 1.951 12.306 0.000) 12.460 3.342 ( -0.791 5.918 0.000) 5.970 3.342 ( 7.362 0.642 0.000) 7.390 3.628 ( 2.805 -1.274 0.000) 3.081 3.636 ( 1.393 -7.607 0.000) 7.734 4.057 ( -18.511 12.456 0.000) 22.311 4.204 ( 0.810 12.015 0.000) 12.042 4.239 ( 1.095 17.474 0.000) 17.509 4.403 ( 8.202 -13.747 0.000) 16.008 4.518 ( 5.006 -1.796 0.000) 5.318 4.915 ( 20.768 4.105 0.000) 21.170 4.944 ( -1.224 -3.654 0.000) 3.853 5.078 ( -0.953 -7.746 0.000) 7.804 5.179 ( 4.371 -13.575 0.000) 14.261 5.264 ( -2.496 -20.266 0.000) 20.419 5.687 ( -7.153 -22.558 0.000) 23.665 5.711 ( 8.765 -4.194 0.000) 9.717 5.791 ( 3.219 -12.282 0.000) 12.697 6.033 ( 9.632 -15.174 0.000) 17.973 6.268 ( 4.973 -3.623 0.000) 6.153 6.439 ( -3.436 -21.869 0.000) 22.138 6.523 ( -1.202 -13.993 0.000) 14.044 6.813 ( 8.498 -8.288 0.000) 11.870 7.252 ( -11.856 -7.390 0.000) 13.970 7.465 ( 2.263 -8.209 0.000) 8.515 7.670 ( -2.652 -3.450 0.000) 4.352 7.810 ( 8.375 2.926 0.000) 8.871 7.840 ( 6.135 -12.309 0.000) 13.753 8.144 ( -15.528 -5.426 0.000) 16.449 8.216 ( -11.796 5.038 0.000) 12.826 8.475 ( -4.325 -9.534 0.000) 10.469 8.521 ( -4.315 -2.848 0.000) 5.171 8.773 ( 0.538 -2.433 0.000) 2.492 8.796 ( 1.649 -12.256 0.000) 12.366 8.872 ( -1.307 -27.760 0.000) 27.791 9.115 ( -0.243 4.626 0.000) 4.633 9.124 ( -4.345 -15.568 0.000) 16.163 9.210 ( 2.980 0.504 0.000) 3.022 9.359 ( 1.177 -4.226 0.000) 4.387 9.528 ( 1.829 5.941 0.000) 6.217 9.673 ( -1.591 -3.928 0.000) 4.238 9.984 ( -4.901 -8.608 0.000) 9.906 10.172 ( -5.529 -0.723 0.000) 5.576 10.203 ( -4.152 -1.445 0.000) 4.396 10.634 ( 1.512 0.940 0.000) 1.780 10.667 ( 0.095 -0.417 0.000) 0.428 10.809 ( -0.400 1.737 0.000) 1.783 11.006 ( -6.084 -2.461 0.000) 6.563 11.196 ( 0.771 1.766 0.000) 1.927 11.218 ( 0.547 -0.066 0.000) 0.551 11.468 ( 0.614 -9.325 0.000) 9.345 11.784 ( -1.497 -17.511 0.000) 17.575 12.223 ( -5.994 4.655 0.000) 7.589 12.329 ( -3.805 -5.065 0.000) 6.335 12.439 ( 1.520 0.756 0.000) 1.698 12.565 ( -2.431 -0.805 0.000) 2.561 12.812 ( -5.292 10.368 0.000) 11.640 12.959 ( 0.100 9.525 0.000) 9.525 13.033 ( -5.264 7.357 0.000) 9.046 13.139 ( -5.612 6.978 0.000) 8.955 13.235 ( -10.453 1.816 0.000) 10.609 13.377 ( -0.983 -0.867 0.000) 1.311 13.566 ( 0.922 2.886 0.000) 3.030 13.677 ( -0.726 1.327 0.000) 1.512 13.798 ( -8.026 -1.166 0.000) 8.110 13.889 ( -7.518 -5.297 0.000) 9.197 14.138 ( 0.650 0.824 0.000) 1.049 14.213 ( 13.141 8.404 0.000) 15.598 14.260 ( -0.263 -0.123 0.000) 0.291 14.365 ( 4.760 -0.246 0.000) 4.766 14.432 ( 9.127 -0.768 0.000) 9.160 14.642 ( 4.529 -2.177 0.000) 5.025 16.921 ( 5.642 20.311 0.000) 21.080 17.067 ( 4.462 20.499 0.000) 20.979 17.650 ( -2.810 11.533 0.000) 11.870 17.803 ( -5.868 5.902 0.000) 8.323 18.007 ( 6.798 -2.194 0.000) 7.143 18.112 ( 7.251 -1.001 0.000) 7.320 18.369 ( 1.010 -0.682 0.000) 1.219 18.486 ( -0.192 0.341 0.000) 0.391 19.247 ( 0.939 7.797 0.000) 7.853 19.393 ( 0.521 4.587 0.000) 4.617 19.466 ( -0.011 -0.969 0.000) 0.969 19.494 ( -1.416 -1.419 0.000) 2.004 21.490 ( 5.904 25.563 0.000) 26.236 22.099 ( 1.488 0.881 0.000) 1.729 22.825 ( -6.093 13.674 0.000) 14.970 23.096 ( -11.011 9.851 0.000) 14.774 23.503 ( 7.502 -4.135 0.000) 8.566 23.608 ( -4.090 -3.418 0.000) 5.330 24.230 ( 14.517 -2.787 0.000) 14.782 24.954 ( -3.261 -13.508 0.000) 13.896 25.164 ( 2.776 6.903 0.000) 7.440 25.517 ( -1.256 13.188 0.000) 13.247 25.614 ( -1.688 -4.517 0.000) 4.822 26.206 ( -12.951 -1.672 0.000) 13.058 26.526 ( 3.079 15.360 0.000) 15.665 26.624 ( 7.420 -2.833 0.000) 7.942 27.065 ( -2.120 -10.654 0.000) 10.863 28.053 ( -8.312 -31.052 0.000) 32.145 ======================= Grid point 29 (18/50) ======================= q-point: ( 0.22 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( 7.718 23.701 0.000) 24.926 2.071 ( 9.723 29.460 0.000) 31.023 2.515 ( 4.769 14.342 0.000) 15.114 2.540 ( 17.415 9.405 0.000) 19.793 2.735 ( -4.298 15.528 0.000) 16.111 2.753 ( 13.537 14.669 0.000) 19.960 2.806 ( 2.868 11.761 0.000) 12.105 2.863 ( 7.391 11.931 0.000) 14.035 3.010 ( 1.225 6.116 0.000) 6.237 3.298 ( -4.021 8.208 0.000) 9.140 3.556 ( 10.810 5.554 0.000) 12.153 3.661 ( 0.965 -5.593 0.000) 5.675 3.700 ( 7.341 11.608 0.000) 13.735 3.786 ( -8.729 10.965 0.000) 14.015 4.146 ( -6.820 17.954 0.000) 19.206 4.274 ( 2.107 15.454 0.000) 15.597 4.642 ( 6.796 -8.519 0.000) 10.898 4.644 ( 15.140 -9.082 0.000) 17.655 4.974 ( 5.361 -5.006 0.000) 7.335 5.042 ( -0.370 -6.100 0.000) 6.111 5.254 ( 9.770 -0.702 0.000) 9.795 5.260 ( 0.786 -19.241 0.000) 19.257 5.299 ( 9.146 -3.867 0.000) 9.930 5.624 ( 3.430 -14.213 0.000) 14.621 5.786 ( 6.012 -3.692 0.000) 7.055 6.006 ( 12.855 -7.374 0.000) 14.820 6.164 ( -3.338 -6.036 0.000) 6.898 6.311 ( 3.144 -6.926 0.000) 7.606 6.444 ( 5.650 -9.352 0.000) 10.926 6.507 ( -0.431 -7.532 0.000) 7.545 7.013 ( 11.435 -21.656 0.000) 24.489 7.075 ( -5.476 -18.539 0.000) 19.331 7.526 ( 3.138 -11.037 0.000) 11.474 7.610 ( -3.372 -5.638 0.000) 6.569 7.835 ( -14.241 -6.505 0.000) 15.657 7.888 ( -1.876 -0.159 0.000) 1.882 7.971 ( -10.142 1.760 0.000) 10.294 7.994 ( 7.350 -15.476 0.000) 17.133 8.329 ( -9.143 -8.262 0.000) 12.323 8.400 ( -7.556 -10.938 0.000) 13.294 8.712 ( -6.164 -5.739 0.000) 8.422 8.795 ( -3.847 -7.784 0.000) 8.682 8.900 ( 3.690 -19.794 0.000) 20.135 9.035 ( -5.644 -9.085 0.000) 10.696 9.078 ( 0.742 -1.272 0.000) 1.472 9.288 ( 2.766 -5.201 0.000) 5.891 9.350 ( -2.306 -5.665 0.000) 6.117 9.570 ( 2.221 4.526 0.000) 5.041 9.643 ( -1.467 -7.121 0.000) 7.270 9.848 ( -8.828 -8.667 0.000) 12.372 10.003 ( -11.950 -1.112 0.000) 12.002 10.083 ( -8.287 -1.388 0.000) 8.402 10.673 ( 2.208 3.013 0.000) 3.736 10.677 ( 1.000 3.279 0.000) 3.428 10.813 ( 1.062 1.142 0.000) 1.559 10.884 ( -5.084 -0.081 0.000) 5.085 11.205 ( -0.273 2.552 0.000) 2.566 11.239 ( 1.644 0.219 0.000) 1.659 11.458 ( -2.130 -3.674 0.000) 4.247 11.726 ( -4.589 -15.760 0.000) 16.415 12.101 ( -6.205 2.281 0.000) 6.611 12.253 ( -3.837 -0.825 0.000) 3.925 12.461 ( 0.819 2.836 0.000) 2.951 12.507 ( -3.444 0.015 0.000) 3.444 12.694 ( -6.168 6.782 0.000) 9.168 12.891 ( -9.777 4.109 0.000) 10.606 12.954 ( -0.540 8.178 0.000) 8.196 13.025 ( -6.295 5.226 0.000) 8.181 13.058 ( -4.771 9.018 0.000) 10.202 13.340 ( -2.786 -2.413 0.000) 3.686 13.520 ( -5.858 2.191 0.000) 6.255 13.618 ( -6.077 -0.857 0.000) 6.137 13.714 ( -0.057 -1.241 0.000) 1.242 13.781 ( -2.800 -3.562 0.000) 4.531 14.144 ( 0.455 2.208 0.000) 2.254 14.235 ( -1.089 1.983 0.000) 2.262 14.479 ( 6.737 -0.770 0.000) 6.781 14.488 ( 12.668 1.774 0.000) 12.791 14.606 ( 8.489 -0.900 0.000) 8.537 14.738 ( 4.897 -0.958 0.000) 4.989 17.057 ( 7.835 17.828 0.000) 19.473 17.179 ( 6.716 19.040 0.000) 20.190 17.597 ( -2.790 8.959 0.000) 9.384 17.687 ( -5.908 8.981 0.000) 10.750 18.147 ( 7.129 -0.803 0.000) 7.174 18.255 ( 7.067 0.512 0.000) 7.085 18.394 ( 1.498 0.233 0.000) 1.516 18.480 ( -0.431 1.006 0.000) 1.095 19.273 ( 1.792 7.348 0.000) 7.564 19.403 ( 0.416 5.038 0.000) 5.055 19.423 ( -2.896 3.519 0.000) 4.558 19.500 ( 0.407 -1.064 0.000) 1.139 21.639 ( 9.063 21.414 0.000) 23.253 22.132 ( 1.657 3.873 0.000) 4.213 22.686 ( -7.681 15.047 0.000) 16.894 22.823 ( -14.310 17.026 0.000) 22.240 23.678 ( 8.786 -7.778 0.000) 11.734 23.684 ( 10.722 -8.508 0.000) 13.687 24.451 ( 8.602 -8.164 0.000) 11.859 24.886 ( -3.676 -13.172 0.000) 13.676 25.212 ( 2.033 7.397 0.000) 7.672 25.493 ( -0.934 10.148 0.000) 10.191 25.567 ( -3.173 -1.399 0.000) 3.468 25.953 ( -12.936 -0.899 0.000) 12.967 26.606 ( 5.122 9.862 0.000) 11.113 26.734 ( 4.226 -2.032 0.000) 4.689 27.008 ( -3.686 -8.836 0.000) 9.574 27.829 ( -14.378 -25.966 0.000) 29.681 ======================= Grid point 30 (19/50) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( 10.182 19.269 0.000) 21.794 2.271 ( 9.643 24.293 0.000) 26.137 2.588 ( 3.098 10.479 0.000) 10.928 2.677 ( -0.385 11.874 0.000) 11.880 2.764 ( 1.305 9.104 0.000) 9.197 2.881 ( 5.311 3.765 0.000) 6.510 2.889 ( 4.582 12.876 0.000) 13.667 3.028 ( 2.329 9.566 0.000) 9.845 3.107 ( 13.234 15.121 0.000) 20.095 3.208 ( -4.360 12.801 0.000) 13.523 3.655 ( -1.530 -1.150 0.000) 1.914 3.660 ( 2.892 -2.004 0.000) 3.518 3.724 ( 0.798 2.438 0.000) 2.565 3.916 ( 10.110 21.208 0.000) 23.495 4.012 ( -4.743 21.256 0.000) 21.779 4.254 ( -6.350 10.861 0.000) 12.581 4.777 ( 8.216 -4.567 0.000) 9.400 4.907 ( 11.530 -7.401 0.000) 13.701 5.099 ( 5.628 -9.484 0.000) 11.028 5.101 ( 6.375 -6.888 0.000) 9.385 5.304 ( 7.208 -1.707 0.000) 7.407 5.378 ( 6.981 1.768 0.000) 7.202 5.517 ( 9.585 6.774 0.000) 11.737 5.739 ( 0.579 -4.051 0.000) 4.092 5.938 ( 6.263 0.453 0.000) 6.279 5.986 ( -4.246 -5.278 0.000) 6.773 6.214 ( 7.504 -10.257 0.000) 12.709 6.393 ( -2.311 -7.474 0.000) 7.823 6.532 ( 4.599 -4.467 0.000) 6.411 6.549 ( 6.532 -5.156 0.000) 8.322 7.056 ( 3.497 -23.869 0.000) 24.123 7.212 ( 7.761 -33.601 0.000) 34.486 7.526 ( -5.481 -4.240 0.000) 6.929 7.545 ( -1.953 -5.621 0.000) 5.951 7.625 ( -6.337 -14.753 0.000) 16.056 7.751 ( -6.833 0.793 0.000) 6.879 7.925 ( 2.313 -20.928 0.000) 21.055 8.020 ( -6.541 -6.124 0.000) 8.961 8.240 ( -8.778 -14.383 0.000) 16.851 8.288 ( 7.941 -14.547 0.000) 16.573 8.573 ( -8.281 -9.948 0.000) 12.943 8.683 ( -6.061 -5.683 0.000) 8.308 8.904 ( -6.294 -4.900 0.000) 7.976 8.975 ( 3.738 -17.263 0.000) 17.664 9.161 ( 6.499 -0.517 0.000) 6.519 9.290 ( -3.559 -8.518 0.000) 9.232 9.299 ( -2.067 -6.454 0.000) 6.777 9.567 ( -8.043 -1.736 0.000) 8.228 9.595 ( -0.276 -0.066 0.000) 0.284 9.702 ( -4.277 -8.462 0.000) 9.481 9.748 ( -12.310 -0.786 0.000) 12.335 9.888 ( -11.579 -3.365 0.000) 12.058 10.701 ( 1.083 4.676 0.000) 4.800 10.708 ( 2.292 5.227 0.000) 5.707 10.845 ( 1.737 2.047 0.000) 2.685 10.853 ( 1.143 2.047 0.000) 2.344 11.178 ( -2.210 0.943 0.000) 2.403 11.265 ( 0.401 -0.974 0.000) 1.053 11.393 ( -3.454 1.153 0.000) 3.641 11.625 ( -5.455 -8.013 0.000) 9.694 12.000 ( -4.012 0.541 0.000) 4.049 12.158 ( -6.855 -2.501 0.000) 7.297 12.446 ( -2.195 3.219 0.000) 3.896 12.470 ( -0.137 3.993 0.000) 3.996 12.605 ( -2.582 2.144 0.000) 3.356 12.710 ( -7.202 0.046 0.000) 7.202 12.944 ( -0.346 7.711 0.000) 7.719 12.955 ( -1.294 8.150 0.000) 8.253 13.027 ( 0.855 7.451 0.000) 7.499 13.272 ( -4.370 -2.656 0.000) 5.114 13.405 ( -5.057 2.393 0.000) 5.595 13.483 ( -6.803 0.464 0.000) 6.819 13.737 ( 1.389 -1.346 0.000) 1.934 13.755 ( -0.508 -2.983 0.000) 3.026 14.160 ( 1.048 3.626 0.000) 3.775 14.215 ( -0.952 3.098 0.000) 3.241 14.608 ( 6.299 -1.924 0.000) 6.586 14.671 ( 6.316 -2.555 0.000) 6.813 14.749 ( 6.101 -0.485 0.000) 6.120 14.816 ( 3.004 -0.784 0.000) 3.104 17.203 ( 7.061 14.743 0.000) 16.347 17.310 ( 6.604 16.670 0.000) 17.931 17.530 ( -4.486 7.870 0.000) 9.058 17.587 ( -4.216 11.481 0.000) 12.231 18.270 ( 5.616 1.043 0.000) 5.712 18.371 ( 4.810 1.517 0.000) 5.043 18.421 ( 1.017 1.148 0.000) 1.534 18.468 ( -0.820 1.998 0.000) 2.160 19.315 ( 2.518 6.505 0.000) 6.975 19.380 ( -1.301 5.560 0.000) 5.710 19.405 ( -0.192 5.639 0.000) 5.642 19.488 ( -1.656 1.356 0.000) 2.141 21.820 ( 9.385 18.259 0.000) 20.530 22.149 ( -0.299 8.170 0.000) 8.176 22.551 ( -5.923 16.375 0.000) 17.413 22.601 ( -8.523 18.939 0.000) 20.768 23.877 ( 10.571 -13.734 0.000) 17.331 23.891 ( 10.068 -13.706 0.000) 17.006 24.574 ( 4.569 -8.911 0.000) 10.014 24.811 ( -4.222 -12.408 0.000) 13.106 25.247 ( 1.949 6.840 0.000) 7.112 25.486 ( 0.305 7.867 0.000) 7.873 25.493 ( -4.575 0.433 0.000) 4.595 25.726 ( -10.277 1.961 0.000) 10.462 26.718 ( 6.012 3.995 0.000) 7.218 26.804 ( 4.145 -2.833 0.000) 5.021 26.931 ( -4.112 -6.487 0.000) 7.680 27.524 ( -16.767 -19.194 0.000) 25.486 ======================= Grid point 31 (20/50) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( 8.725 15.920 0.000) 18.155 2.375 ( -0.348 17.254 0.000) 17.257 2.605 ( 1.632 9.516 0.000) 9.655 2.688 ( -5.739 10.582 0.000) 12.038 2.783 ( 8.573 9.703 0.000) 12.948 2.911 ( -3.403 4.695 0.000) 5.798 2.974 ( 4.852 14.671 0.000) 15.452 3.087 ( -6.485 16.070 0.000) 17.329 3.134 ( 8.132 9.025 0.000) 12.148 3.267 ( -1.847 6.232 0.000) 6.500 3.694 ( 6.687 0.717 0.000) 6.726 3.705 ( 1.785 -1.105 0.000) 2.099 3.748 ( 3.801 5.408 0.000) 6.610 3.985 ( -9.015 16.052 0.000) 18.411 4.005 ( 2.646 18.793 0.000) 18.978 4.057 ( -5.939 8.447 0.000) 10.326 4.973 ( 11.303 0.567 0.000) 11.318 5.087 ( 3.903 -3.058 0.000) 4.958 5.184 ( 2.511 -3.299 0.000) 4.146 5.191 ( 2.454 -5.743 0.000) 6.245 5.499 ( 9.025 4.756 0.000) 10.202 5.505 ( 3.577 5.972 0.000) 6.962 5.574 ( -7.086 8.329 0.000) 10.935 5.613 ( -0.067 7.803 0.000) 7.803 6.002 ( 3.986 1.225 0.000) 4.170 6.107 ( 6.026 -17.062 0.000) 18.095 6.220 ( -9.306 3.059 0.000) 9.796 6.262 ( -2.135 -10.699 0.000) 10.909 6.673 ( 6.418 -6.768 0.000) 9.328 6.681 ( 5.047 -8.280 0.000) 9.697 7.164 ( 6.151 -23.485 0.000) 24.278 7.253 ( -2.511 -28.016 0.000) 28.129 7.459 ( -2.572 -13.662 0.000) 13.902 7.479 ( -3.935 -6.020 0.000) 7.192 7.573 ( 1.848 -14.228 0.000) 14.348 7.635 ( -4.617 -13.651 0.000) 14.410 7.930 ( -0.430 -11.490 0.000) 11.498 7.990 ( -2.423 -23.007 0.000) 23.134 8.149 ( 5.870 -11.643 0.000) 13.039 8.368 ( -12.496 -13.806 0.000) 18.622 8.481 ( 8.702 -14.662 0.000) 17.049 8.591 ( -3.933 -11.269 0.000) 11.935 8.887 ( 5.926 1.912 0.000) 6.227 9.027 ( -0.895 -4.088 0.000) 4.185 9.180 ( -6.956 -10.376 0.000) 12.492 9.207 ( -5.105 -13.389 0.000) 14.329 9.290 ( 5.977 3.222 0.000) 6.790 9.404 ( -6.955 3.944 0.000) 7.996 9.559 ( 0.576 -9.395 0.000) 9.412 9.644 ( -0.407 -0.028 0.000) 0.407 9.648 ( -3.671 -9.454 0.000) 10.142 9.679 ( -7.585 -2.814 0.000) 8.090 10.739 ( 2.593 4.009 0.000) 4.774 10.755 ( 1.770 4.627 0.000) 4.954 10.856 ( -0.468 5.061 0.000) 5.083 10.865 ( -0.691 5.587 0.000) 5.629 11.161 ( 1.434 -1.114 0.000) 1.816 11.224 ( -4.084 -2.449 0.000) 4.762 11.397 ( 4.261 1.564 0.000) 4.539 11.512 ( -6.473 -2.151 0.000) 6.820 11.960 ( 0.187 -0.662 0.000) 0.688 12.018 ( -5.970 -1.974 0.000) 6.288 12.434 ( 0.608 3.890 0.000) 3.937 12.454 ( -1.189 4.039 0.000) 4.210 12.592 ( 0.750 -0.245 0.000) 0.789 12.622 ( -2.540 -0.626 0.000) 2.616 12.943 ( 0.198 7.474 0.000) 7.476 12.947 ( -0.086 7.697 0.000) 7.697 13.079 ( 4.243 3.714 0.000) 5.639 13.176 ( -5.368 -0.246 0.000) 5.373 13.346 ( -0.737 3.043 0.000) 3.131 13.378 ( -3.845 2.475 0.000) 4.573 13.753 ( 0.194 -2.508 0.000) 2.516 13.754 ( 0.326 -1.917 0.000) 1.944 14.180 ( 0.965 4.090 0.000) 4.202 14.197 ( -0.898 3.837 0.000) 3.941 14.708 ( 3.727 -3.050 0.000) 4.816 14.739 ( 0.813 -3.569 0.000) 3.660 14.831 ( 2.448 -0.962 0.000) 2.630 14.849 ( 0.431 -1.048 0.000) 1.133 17.326 ( 5.807 11.979 0.000) 13.312 17.425 ( 5.288 14.022 0.000) 14.987 17.432 ( -5.357 9.708 0.000) 11.087 17.513 ( -3.979 12.195 0.000) 12.827 18.361 ( 3.843 2.009 0.000) 4.337 18.416 ( -1.761 1.853 0.000) 2.556 18.436 ( 2.047 2.254 0.000) 3.045 18.456 ( -0.380 2.548 0.000) 2.576 19.364 ( 1.927 5.356 0.000) 5.692 19.371 ( 0.140 5.975 0.000) 5.977 19.402 ( 0.442 6.033 0.000) 6.049 19.442 ( -2.847 3.840 0.000) 4.781 21.988 ( 7.733 15.862 0.000) 17.646 22.106 ( -4.325 12.634 0.000) 13.354 22.476 ( -1.589 17.468 0.000) 17.540 22.491 ( -3.123 18.522 0.000) 18.784 24.037 ( 4.907 -18.730 0.000) 19.362 24.040 ( 4.477 -18.299 0.000) 18.838 24.647 ( 3.593 -8.309 0.000) 9.052 24.725 ( -4.493 -10.027 0.000) 10.988 25.300 ( 3.779 4.432 0.000) 5.824 25.393 ( -5.548 1.692 0.000) 5.800 25.507 ( 2.024 6.793 0.000) 7.088 25.574 ( -5.359 5.314 0.000) 7.547 26.800 ( 2.884 -1.078 0.000) 3.079 26.858 ( -3.402 -3.945 0.000) 5.210 26.951 ( 11.114 -5.796 0.000) 12.535 27.209 ( -15.346 -12.080 0.000) 19.530 ======================= Grid point 36 (21/50) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.344 ( 0.000 22.400 0.000) 22.400 2.407 ( 0.000 18.301 0.000) 18.301 2.461 ( 0.000 20.959 0.000) 20.959 2.681 ( 0.000 7.268 0.000) 7.268 2.713 ( 0.000 9.584 0.000) 9.584 2.842 ( 0.000 -12.759 0.000) 12.759 2.876 ( 0.000 7.599 0.000) 7.599 3.021 ( 0.000 0.717 0.000) 0.717 3.031 ( 0.000 -6.754 0.000) 6.754 3.133 ( 0.000 7.989 0.000) 7.989 3.207 ( 0.000 -13.469 0.000) 13.469 3.394 ( 0.000 -12.449 0.000) 12.449 3.969 ( 0.000 29.136 0.000) 29.136 3.990 ( 0.000 -10.114 0.000) 10.114 4.026 ( 0.000 -12.162 0.000) 12.162 4.491 ( 0.000 -14.478 0.000) 14.478 4.642 ( 0.000 12.374 0.000) 12.374 4.705 ( 0.000 -7.584 0.000) 7.584 4.754 ( 0.000 19.936 0.000) 19.936 4.912 ( 0.000 5.806 0.000) 5.806 4.979 ( 0.000 26.814 0.000) 26.814 5.035 ( 0.000 -7.937 0.000) 7.937 5.187 ( 0.000 1.500 0.000) 1.500 5.379 ( 0.000 -20.522 0.000) 20.522 5.438 ( 0.000 -13.467 0.000) 13.467 5.450 ( 0.000 -20.370 0.000) 20.370 5.507 ( 0.000 4.685 0.000) 4.685 5.877 ( 0.000 -27.114 0.000) 27.114 6.200 ( 0.000 1.777 0.000) 1.777 6.276 ( 0.000 -6.306 0.000) 6.306 6.963 ( 0.000 19.460 0.000) 19.460 7.357 ( 0.000 -13.252 0.000) 13.252 7.372 ( 0.000 5.545 0.000) 5.545 7.559 ( 0.000 -9.625 0.000) 9.625 7.740 ( 0.000 7.002 0.000) 7.002 7.898 ( 0.000 14.354 0.000) 14.354 8.054 ( 0.000 -20.572 0.000) 20.572 8.241 ( 0.000 -3.189 0.000) 3.189 8.260 ( 0.000 -18.504 0.000) 18.504 8.328 ( 0.000 -15.158 0.000) 15.158 8.485 ( 0.000 -0.770 0.000) 0.770 8.523 ( 0.000 -5.489 0.000) 5.489 8.956 ( 0.000 12.238 0.000) 12.238 9.018 ( 0.000 -0.596 0.000) 0.596 9.037 ( 0.000 -1.337 0.000) 1.337 9.206 ( 0.000 -10.117 0.000) 10.117 9.446 ( 0.000 10.761 0.000) 10.761 9.622 ( 0.000 -5.731 0.000) 5.731 9.703 ( 0.000 9.913 0.000) 9.913 9.882 ( 0.000 -7.202 0.000) 7.202 10.231 ( 0.000 0.392 0.000) 0.392 10.234 ( 0.000 0.431 0.000) 0.431 10.623 ( 0.000 0.226 0.000) 0.226 10.633 ( 0.000 -0.916 0.000) 0.916 10.882 ( 0.000 4.383 0.000) 4.383 10.986 ( 0.000 -4.729 0.000) 4.729 11.191 ( 0.000 0.358 0.000) 0.358 11.242 ( 0.000 4.204 0.000) 4.204 11.250 ( 0.000 -6.411 0.000) 6.411 11.434 ( 0.000 -14.379 0.000) 14.379 12.328 ( 0.000 1.286 0.000) 1.286 12.368 ( 0.000 -2.140 0.000) 2.140 12.437 ( 0.000 5.851 0.000) 5.851 12.540 ( 0.000 -3.861 0.000) 3.861 13.084 ( 0.000 8.583 0.000) 8.583 13.120 ( 0.000 5.131 0.000) 5.131 13.169 ( 0.000 0.586 0.000) 0.586 13.215 ( 0.000 -3.539 0.000) 3.539 13.368 ( 0.000 0.808 0.000) 0.808 13.381 ( 0.000 -0.328 0.000) 0.328 13.641 ( 0.000 4.430 0.000) 4.430 13.701 ( 0.000 -0.922 0.000) 0.922 13.889 ( 0.000 -0.710 0.000) 0.710 13.898 ( 0.000 -1.982 0.000) 1.982 14.155 ( 0.000 1.835 0.000) 1.835 14.201 ( 0.000 -2.628 0.000) 2.628 14.265 ( 0.000 5.965 0.000) 5.965 14.314 ( 0.000 -0.311 0.000) 0.311 14.378 ( 0.000 4.686 0.000) 4.686 14.500 ( 0.000 -5.560 0.000) 5.560 17.293 ( 0.000 19.172 0.000) 19.172 17.448 ( 0.000 19.065 0.000) 19.065 17.646 ( 0.000 -14.213 0.000) 14.213 17.797 ( 0.000 -13.875 0.000) 13.875 18.007 ( 0.000 14.418 0.000) 14.418 18.199 ( 0.000 12.147 0.000) 12.147 18.256 ( 0.000 -8.725 0.000) 8.725 18.410 ( 0.000 -7.348 0.000) 7.348 19.364 ( 0.000 4.076 0.000) 4.076 19.417 ( 0.000 -1.607 0.000) 1.607 19.443 ( 0.000 1.570 0.000) 1.570 19.476 ( 0.000 -1.810 0.000) 1.810 21.860 ( 0.000 13.855 0.000) 13.855 22.043 ( 0.000 -4.498 0.000) 4.498 23.172 ( 0.000 13.872 0.000) 13.872 23.281 ( 0.000 4.459 0.000) 4.459 23.365 ( 0.000 -3.444 0.000) 3.444 23.472 ( 0.000 -14.758 0.000) 14.758 24.300 ( 0.000 16.376 0.000) 16.376 24.652 ( 0.000 -16.919 0.000) 16.919 25.306 ( 0.000 8.603 0.000) 8.603 25.481 ( 0.000 -7.898 0.000) 7.898 25.841 ( 0.000 14.901 0.000) 14.901 26.151 ( 0.000 -14.721 0.000) 14.721 26.636 ( 0.000 10.336 0.000) 10.336 26.855 ( 0.000 -10.667 0.000) 10.667 26.929 ( 0.000 23.574 0.000) 23.574 27.482 ( 0.000 -29.013 0.000) 29.013 ======================= Grid point 37 (22/50) ======================= q-point: ( 0.11 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.322 ( -0.955 20.018 0.000) 20.040 2.446 ( 3.386 14.733 0.000) 15.117 2.570 ( 9.659 18.389 0.000) 20.771 2.717 ( 0.982 7.257 0.000) 7.323 2.761 ( 7.901 5.379 0.000) 9.558 2.888 ( 4.253 -8.062 0.000) 9.116 2.947 ( -1.734 2.339 0.000) 2.911 2.957 ( 7.582 9.962 0.000) 12.519 3.109 ( 3.240 11.810 0.000) 12.246 3.209 ( 0.170 -13.381 0.000) 13.382 3.244 ( 9.154 -7.669 0.000) 11.942 3.442 ( 3.997 -11.830 0.000) 12.487 3.992 ( 4.709 12.601 0.000) 13.452 4.031 ( -0.577 -7.785 0.000) 7.807 4.113 ( 10.287 6.176 0.000) 11.998 4.441 ( -2.578 3.603 0.000) 4.431 4.659 ( -1.213 -2.343 0.000) 2.638 4.697 ( 5.282 10.033 0.000) 11.338 4.844 ( 6.704 8.146 0.000) 10.550 4.894 ( -0.525 1.740 0.000) 1.818 5.025 ( -3.084 -2.450 0.000) 3.939 5.026 ( -3.850 0.444 0.000) 3.875 5.199 ( 12.254 13.569 0.000) 18.283 5.257 ( -4.033 -18.259 0.000) 18.699 5.409 ( 3.798 -16.074 0.000) 16.517 5.682 ( 13.050 3.338 0.000) 13.470 5.704 ( 13.876 -17.738 0.000) 22.521 5.940 ( 5.610 -21.577 0.000) 22.294 6.247 ( 4.763 0.802 0.000) 4.830 6.303 ( 2.849 -5.565 0.000) 6.252 6.930 ( -3.560 14.686 0.000) 15.111 7.205 ( -14.283 -4.653 0.000) 15.021 7.345 ( -2.369 0.909 0.000) 2.538 7.525 ( -3.672 -10.075 0.000) 10.723 7.759 ( 1.838 4.713 0.000) 5.058 7.833 ( -5.365 0.369 0.000) 5.378 7.972 ( -16.074 -9.711 0.000) 18.780 8.053 ( -0.983 -17.754 0.000) 17.781 8.307 ( -0.632 -3.488 0.000) 3.545 8.366 ( 3.232 -9.806 0.000) 10.325 8.581 ( 8.084 0.415 0.000) 8.095 8.678 ( 9.152 -6.496 0.000) 11.223 8.712 ( -16.860 7.891 0.000) 18.615 8.879 ( -11.356 -7.598 0.000) 13.663 9.157 ( 4.978 0.982 0.000) 5.074 9.239 ( 1.497 -6.478 0.000) 6.648 9.376 ( -6.630 10.663 0.000) 12.556 9.564 ( -5.410 -6.895 0.000) 8.765 9.703 ( -0.208 8.337 0.000) 8.340 9.846 ( -3.662 -5.682 0.000) 6.760 10.179 ( -5.649 0.609 0.000) 5.681 10.187 ( -4.475 -0.315 0.000) 4.486 10.652 ( 2.912 0.741 0.000) 3.005 10.663 ( 2.965 -0.231 0.000) 2.974 10.860 ( -1.920 3.470 0.000) 3.966 10.945 ( -3.855 -3.817 0.000) 5.425 11.207 ( -0.201 0.124 0.000) 0.236 11.212 ( 1.653 0.064 0.000) 1.655 11.342 ( 5.450 -1.532 0.000) 5.661 11.450 ( 1.586 -11.757 0.000) 11.863 12.295 ( -5.949 1.842 0.000) 6.227 12.304 ( -2.569 0.333 0.000) 2.591 12.468 ( 1.764 2.114 0.000) 2.753 12.524 ( -1.338 -2.780 0.000) 3.085 13.005 ( -7.567 7.615 0.000) 10.736 13.107 ( -7.217 -1.005 0.000) 7.287 13.107 ( -1.470 4.662 0.000) 4.889 13.166 ( -4.029 -1.681 0.000) 4.366 13.310 ( -5.061 3.439 0.000) 6.119 13.356 ( -2.590 -1.326 0.000) 2.910 13.640 ( 0.054 3.765 0.000) 3.765 13.687 ( -1.215 -0.476 0.000) 1.305 13.776 ( -8.930 -0.555 0.000) 8.947 13.801 ( -7.837 -3.061 0.000) 8.414 14.176 ( 1.420 2.408 0.000) 2.795 14.229 ( 1.557 -2.392 0.000) 2.854 14.342 ( 6.918 3.018 0.000) 7.547 14.365 ( 4.851 -0.054 0.000) 4.852 14.473 ( 8.379 4.531 0.000) 9.526 14.574 ( 6.468 -4.274 0.000) 7.753 17.329 ( 3.459 17.995 0.000) 18.324 17.482 ( 3.226 18.338 0.000) 18.620 17.645 ( -0.178 -11.041 0.000) 11.042 17.799 ( -0.097 -10.399 0.000) 10.400 18.058 ( 4.950 10.864 0.000) 11.939 18.227 ( 2.906 9.880 0.000) 10.298 18.276 ( 2.015 -8.061 0.000) 8.309 18.415 ( 0.536 -6.843 0.000) 6.864 19.373 ( 0.787 4.234 0.000) 4.307 19.434 ( 1.490 -1.968 0.000) 2.469 19.449 ( 0.643 1.360 0.000) 1.505 19.470 ( -0.520 -0.978 0.000) 1.108 21.898 ( 3.939 13.538 0.000) 14.099 22.075 ( 3.223 -4.002 0.000) 5.138 23.116 ( -5.278 13.744 0.000) 14.723 23.258 ( -4.834 5.270 0.000) 7.151 23.407 ( 4.018 -4.885 0.000) 6.325 23.427 ( -1.024 -11.188 0.000) 11.235 24.345 ( 3.847 11.467 0.000) 12.095 24.637 ( -1.340 -15.414 0.000) 15.472 25.331 ( 2.205 8.182 0.000) 8.474 25.492 ( 0.927 -6.970 0.000) 7.031 25.797 ( -4.169 13.243 0.000) 13.884 26.056 ( -8.476 -10.979 0.000) 13.870 26.681 ( 3.515 6.708 0.000) 7.574 26.854 ( -0.217 -9.372 0.000) 9.375 26.919 ( -1.020 21.928 0.000) 21.951 27.437 ( -4.543 -27.346 0.000) 27.721 ======================= Grid point 38 (23/50) ======================= q-point: ( 0.22 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( 3.113 16.280 0.000) 16.575 2.519 ( 4.220 4.390 0.000) 6.090 2.760 ( 3.017 14.369 0.000) 14.683 2.770 ( 9.713 11.491 0.000) 15.046 2.914 ( -1.376 2.133 0.000) 2.538 2.945 ( 9.104 2.744 0.000) 9.508 3.003 ( 6.496 6.194 0.000) 8.975 3.114 ( 6.721 9.812 0.000) 11.893 3.181 ( 3.798 12.362 0.000) 12.933 3.234 ( 4.310 -10.373 0.000) 11.233 3.411 ( 7.935 -10.058 0.000) 12.811 3.509 ( 2.507 -10.818 0.000) 11.105 3.973 ( -4.680 7.082 0.000) 8.489 4.124 ( 7.163 1.966 0.000) 7.428 4.337 ( 9.676 12.373 0.000) 15.707 4.461 ( 0.324 12.407 0.000) 12.411 4.619 ( 1.381 -1.354 0.000) 1.934 4.762 ( 0.322 -10.300 0.000) 10.305 4.926 ( 5.566 12.772 0.000) 13.932 4.951 ( 5.564 5.294 0.000) 7.680 5.048 ( 10.637 4.376 0.000) 11.502 5.125 ( 13.396 -5.301 0.000) 14.407 5.295 ( 6.018 -15.809 0.000) 16.916 5.477 ( 14.623 -11.948 0.000) 18.884 5.544 ( 10.492 8.809 0.000) 13.700 5.917 ( 10.176 0.698 0.000) 10.199 5.971 ( 13.550 -16.990 0.000) 21.731 6.037 ( 2.908 -11.781 0.000) 12.135 6.371 ( 7.331 -1.142 0.000) 7.419 6.384 ( 5.423 -3.539 0.000) 6.475 6.822 ( -7.707 2.052 0.000) 7.976 6.884 ( -17.120 -1.402 0.000) 17.178 7.303 ( -1.574 -6.210 0.000) 6.406 7.418 ( -6.964 -12.795 0.000) 14.568 7.679 ( -12.860 -4.727 0.000) 13.701 7.701 ( -8.306 -6.740 0.000) 10.697 7.819 ( 3.427 1.095 0.000) 3.598 8.020 ( -2.243 -14.583 0.000) 14.755 8.274 ( -3.480 3.476 0.000) 4.919 8.311 ( -17.089 13.791 0.000) 21.960 8.474 ( 0.763 -15.905 0.000) 15.923 8.579 ( -13.149 -8.926 0.000) 15.893 8.720 ( 4.253 1.948 0.000) 4.677 8.831 ( 1.346 -8.753 0.000) 8.856 9.192 ( -3.366 -0.886 0.000) 3.481 9.225 ( -3.426 -4.701 0.000) 5.817 9.267 ( -0.257 9.881 0.000) 9.884 9.472 ( -2.226 -8.923 0.000) 9.197 9.685 ( -1.883 4.433 0.000) 4.817 9.748 ( -6.245 -2.416 0.000) 6.696 10.020 ( -10.717 1.810 0.000) 10.869 10.058 ( -8.983 -1.536 0.000) 9.113 10.727 ( 4.528 1.974 0.000) 4.940 10.739 ( 4.584 1.611 0.000) 4.859 10.826 ( -1.077 1.036 0.000) 1.494 10.866 ( -3.301 -1.838 0.000) 3.778 11.221 ( 0.914 -0.410 0.000) 1.002 11.228 ( -0.460 -0.265 0.000) 0.531 11.429 ( 3.037 0.334 0.000) 3.055 11.489 ( 2.129 -6.460 0.000) 6.802 12.164 ( -7.342 3.352 0.000) 8.071 12.225 ( -5.676 -2.168 0.000) 6.076 12.495 ( 1.165 0.641 0.000) 1.329 12.502 ( -0.706 -0.306 0.000) 0.769 12.820 ( -10.534 5.095 0.000) 11.701 12.899 ( -12.693 -2.183 0.000) 12.879 13.076 ( -1.423 3.508 0.000) 3.785 13.099 ( -2.680 1.436 0.000) 3.041 13.216 ( -4.170 5.276 0.000) 6.725 13.291 ( -3.700 -2.527 0.000) 4.481 13.577 ( -7.080 3.352 0.000) 7.833 13.615 ( -6.730 0.207 0.000) 6.733 13.683 ( 0.385 -1.342 0.000) 1.396 13.703 ( -1.187 -3.507 0.000) 3.703 14.202 ( 1.435 2.832 0.000) 3.174 14.245 ( 0.526 -0.960 0.000) 1.095 14.477 ( 6.212 0.452 0.000) 6.229 14.493 ( 7.675 -0.804 0.000) 7.717 14.639 ( 8.043 3.146 0.000) 8.636 14.702 ( 6.107 -2.483 0.000) 6.593 17.409 ( 4.314 14.890 0.000) 15.503 17.555 ( 4.022 15.920 0.000) 16.420 17.637 ( -0.670 -5.605 0.000) 5.645 17.784 ( -1.451 -3.581 0.000) 3.864 18.176 ( 6.632 5.643 0.000) 8.707 18.305 ( 4.757 5.242 0.000) 7.079 18.327 ( 3.003 -6.351 0.000) 7.025 18.431 ( 1.065 -5.231 0.000) 5.339 19.391 ( 1.077 4.040 0.000) 4.181 19.450 ( -0.352 -1.322 0.000) 1.368 19.465 ( 0.871 1.298 0.000) 1.563 19.474 ( 1.298 -0.296 0.000) 1.332 22.004 ( 6.767 12.660 0.000) 14.355 22.158 ( 5.107 -2.345 0.000) 5.620 22.993 ( -6.930 12.941 0.000) 14.680 23.091 ( -10.115 6.540 0.000) 12.046 23.487 ( 5.725 -7.588 0.000) 9.505 23.507 ( 6.118 -7.437 0.000) 9.630 24.420 ( 3.594 4.611 0.000) 5.847 24.607 ( -1.618 -12.228 0.000) 12.335 25.372 ( 1.567 7.327 0.000) 7.493 25.502 ( -0.274 -4.825 0.000) 4.832 25.705 ( -4.694 9.602 0.000) 10.688 25.876 ( -9.265 -6.313 0.000) 11.212 26.739 ( 2.284 2.886 0.000) 3.681 26.843 ( -1.018 -6.700 0.000) 6.777 26.894 ( -1.483 17.139 0.000) 17.203 27.315 ( -7.873 -22.720 0.000) 24.045 ======================= Grid point 39 (24/50) ======================= q-point: ( 0.33 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.437 ( 6.547 13.437 0.000) 14.947 2.610 ( 4.816 -1.091 0.000) 4.938 2.799 ( 0.404 15.740 0.000) 15.745 2.903 ( 2.984 3.286 0.000) 4.438 2.904 ( 1.133 9.189 0.000) 9.259 3.016 ( -0.268 4.183 0.000) 4.191 3.124 ( 5.774 8.157 0.000) 9.993 3.237 ( 6.097 -1.978 0.000) 6.409 3.246 ( 3.157 11.116 0.000) 11.556 3.354 ( 4.951 1.704 0.000) 5.236 3.552 ( 3.103 -7.344 0.000) 7.973 3.552 ( 6.637 -6.794 0.000) 9.498 3.885 ( -4.224 12.690 0.000) 13.375 4.183 ( -4.267 -12.200 0.000) 12.925 4.354 ( -2.408 11.442 0.000) 11.692 4.383 ( -3.670 9.187 0.000) 9.893 4.821 ( 15.370 7.240 0.000) 16.990 4.941 ( 16.645 -1.112 0.000) 16.682 5.081 ( 7.291 6.207 0.000) 9.575 5.092 ( 9.609 11.600 0.000) 15.063 5.345 ( 17.380 11.204 0.000) 20.678 5.404 ( 14.068 -2.884 0.000) 14.360 5.461 ( 11.083 -15.348 0.000) 18.931 5.745 ( 10.993 -1.244 0.000) 11.063 5.780 ( 13.389 1.005 0.000) 13.426 5.993 ( -8.112 0.409 0.000) 8.123 6.033 ( 1.332 -3.953 0.000) 4.172 6.209 ( 10.360 -13.338 0.000) 16.889 6.456 ( -1.856 -4.755 0.000) 5.104 6.500 ( 6.009 -1.508 0.000) 6.196 6.653 ( -2.904 -8.072 0.000) 8.579 6.660 ( -7.506 -13.366 0.000) 15.330 7.283 ( -6.658 -12.509 0.000) 14.170 7.289 ( -0.381 -13.342 0.000) 13.348 7.471 ( -8.080 -0.545 0.000) 8.098 7.531 ( -8.567 -7.457 0.000) 11.358 7.894 ( 3.165 -3.497 0.000) 4.716 7.963 ( -9.728 4.800 0.000) 10.847 7.984 ( -7.459 -4.682 0.000) 8.807 8.110 ( -11.632 -3.725 0.000) 12.214 8.409 ( -6.541 -6.093 0.000) 8.939 8.447 ( -6.527 -11.794 0.000) 13.480 8.784 ( 5.390 0.101 0.000) 5.391 8.816 ( 0.608 -2.756 0.000) 2.822 9.139 ( -0.676 -3.277 0.000) 3.346 9.142 ( -4.079 -4.122 0.000) 5.799 9.319 ( 3.633 7.196 0.000) 8.062 9.476 ( 1.062 -7.078 0.000) 7.157 9.618 ( -7.018 -0.073 0.000) 7.018 9.618 ( -5.794 0.664 0.000) 5.832 9.791 ( -11.558 3.151 0.000) 11.980 9.848 ( -12.217 -2.007 0.000) 12.381 10.788 ( 0.999 3.329 0.000) 3.476 10.803 ( 1.294 3.129 0.000) 3.386 10.855 ( 4.541 -0.626 0.000) 4.584 10.868 ( 4.002 -0.666 0.000) 4.057 11.193 ( -2.731 0.827 0.000) 2.854 11.221 ( -1.175 -1.962 0.000) 2.287 11.449 ( -0.767 2.886 0.000) 2.986 11.511 ( -0.385 -3.544 0.000) 3.565 12.031 ( -5.886 2.447 0.000) 6.375 12.094 ( -7.303 -3.314 0.000) 8.020 12.498 ( 0.158 1.853 0.000) 1.860 12.517 ( 1.188 0.381 0.000) 1.248 12.643 ( -7.137 1.984 0.000) 7.408 12.686 ( -8.266 -1.864 0.000) 8.473 13.056 ( -0.732 2.963 0.000) 3.052 13.065 ( -1.006 2.268 0.000) 2.482 13.157 ( -1.818 4.608 0.000) 4.954 13.225 ( -3.109 -2.258 0.000) 3.842 13.461 ( -4.461 2.895 0.000) 5.318 13.498 ( -5.034 -0.004 0.000) 5.034 13.697 ( 0.142 -1.799 0.000) 1.804 13.700 ( 0.828 -1.687 0.000) 1.879 14.229 ( 1.278 2.566 0.000) 2.867 14.253 ( 0.280 0.408 0.000) 0.495 14.588 ( 5.041 0.124 0.000) 5.043 14.615 ( 4.854 -2.328 0.000) 5.383 14.765 ( 4.855 1.444 0.000) 5.066 14.795 ( 3.448 -1.255 0.000) 3.669 17.484 ( 3.387 10.994 0.000) 11.504 17.617 ( -1.448 -0.879 0.000) 1.694 17.624 ( 3.022 12.079 0.000) 12.451 17.749 ( -2.053 1.568 0.000) 2.583 18.294 ( 5.397 2.569 0.000) 5.978 18.381 ( 2.362 -4.286 0.000) 4.894 18.392 ( 3.981 1.762 0.000) 4.353 18.451 ( 0.933 -2.880 0.000) 3.027 19.413 ( 1.254 3.063 0.000) 3.309 19.443 ( -0.136 0.571 0.000) 0.587 19.477 ( 0.335 1.615 0.000) 1.649 19.492 ( 0.283 -0.329 0.000) 0.434 22.143 ( 7.228 11.211 0.000) 13.339 22.254 ( 4.362 0.632 0.000) 4.408 22.872 ( -5.206 12.267 0.000) 13.326 22.920 ( -7.127 9.138 0.000) 11.589 23.607 ( 6.056 -9.167 0.000) 10.987 23.625 ( 5.618 -9.873 0.000) 11.360 24.478 ( 2.472 0.058 0.000) 2.473 24.577 ( -1.556 -8.859 0.000) 8.995 25.383 ( -0.266 5.721 0.000) 5.727 25.472 ( -2.793 -2.620 0.000) 3.829 25.638 ( -2.019 6.147 0.000) 6.471 25.727 ( -5.838 -2.096 0.000) 6.203 26.773 ( 1.457 0.250 0.000) 1.479 26.818 ( -1.327 -3.981 0.000) 4.196 26.869 ( -0.830 10.414 0.000) 10.447 27.149 ( -8.898 -16.060 0.000) 18.360 ======================= Grid point 40 (25/50) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( 6.454 11.181 0.000) 12.910 2.656 ( -1.536 5.903 0.000) 6.099 2.809 ( 2.343 6.043 0.000) 6.482 2.878 ( -3.764 2.120 0.000) 4.320 2.955 ( 3.456 8.750 0.000) 9.408 3.007 ( -1.378 4.682 0.000) 4.881 3.218 ( 3.897 6.247 0.000) 7.363 3.276 ( -1.710 -0.154 0.000) 1.717 3.320 ( 4.645 10.418 0.000) 11.407 3.391 ( -1.320 6.929 0.000) 7.054 3.638 ( 4.285 -3.132 0.000) 5.308 3.649 ( 2.902 -3.389 0.000) 4.462 3.843 ( 1.859 3.454 0.000) 3.922 3.991 ( -11.566 -8.219 0.000) 14.189 4.359 ( 0.820 8.458 0.000) 8.498 4.360 ( 0.326 8.603 0.000) 8.610 5.119 ( 12.926 10.624 0.000) 16.732 5.185 ( 4.527 2.398 0.000) 5.123 5.207 ( 5.677 9.213 0.000) 10.822 5.259 ( 6.142 15.873 0.000) 17.020 5.635 ( 9.117 0.389 0.000) 9.126 5.645 ( 12.898 -1.350 0.000) 12.968 5.682 ( 9.775 -0.587 0.000) 9.792 5.792 ( -8.367 3.118 0.000) 8.929 5.837 ( -2.011 12.834 0.000) 12.990 5.861 ( -8.499 -8.791 0.000) 12.228 6.094 ( 8.463 -6.142 0.000) 10.457 6.253 ( -6.964 2.240 0.000) 7.315 6.448 ( 5.254 -24.010 0.000) 24.578 6.539 ( -3.225 -22.014 0.000) 22.249 6.632 ( 4.659 -6.663 0.000) 8.131 6.680 ( 0.879 -9.922 0.000) 9.961 7.188 ( -1.878 -7.675 0.000) 7.901 7.236 ( -5.198 -11.483 0.000) 12.605 7.387 ( -0.969 -3.679 0.000) 3.804 7.411 ( -3.408 -5.809 0.000) 6.735 7.799 ( -2.560 -0.016 0.000) 2.560 7.840 ( -6.173 -1.426 0.000) 6.335 7.967 ( 2.353 -4.937 0.000) 5.469 8.021 ( 0.008 -13.091 0.000) 13.091 8.253 ( -6.505 -6.424 0.000) 9.142 8.284 ( -7.711 -11.283 0.000) 13.666 8.933 ( 8.434 -0.176 0.000) 8.436 8.942 ( 10.885 1.266 0.000) 10.958 9.066 ( -4.389 -0.544 0.000) 4.423 9.123 ( -3.591 -3.078 0.000) 4.730 9.371 ( 1.518 4.281 0.000) 4.542 9.468 ( -5.297 1.652 0.000) 5.549 9.476 ( -4.552 -0.069 0.000) 4.553 9.479 ( -4.430 -6.119 0.000) 7.554 9.651 ( -3.159 0.251 0.000) 3.169 9.659 ( -5.010 -0.626 0.000) 5.049 10.807 ( 1.156 2.182 0.000) 2.469 10.819 ( 0.189 1.230 0.000) 1.244 10.941 ( 3.304 2.536 0.000) 4.165 10.947 ( 2.721 1.980 0.000) 3.366 11.151 ( -0.809 0.363 0.000) 0.887 11.177 ( -2.846 -1.932 0.000) 3.440 11.433 ( 0.270 1.825 0.000) 1.845 11.472 ( -3.049 -1.849 0.000) 3.566 11.956 ( -1.571 0.417 0.000) 1.625 11.978 ( -3.924 -1.623 0.000) 4.246 12.505 ( 0.661 2.915 0.000) 2.989 12.527 ( -1.056 2.725 0.000) 2.922 12.564 ( -0.499 -1.842 0.000) 1.908 12.588 ( -2.566 -2.264 0.000) 3.422 13.048 ( -0.109 2.554 0.000) 2.556 13.052 ( -0.485 2.270 0.000) 2.322 13.147 ( 0.636 2.382 0.000) 2.465 13.174 ( -2.069 -0.345 0.000) 2.097 13.410 ( -0.843 2.606 0.000) 2.739 13.426 ( -2.356 1.350 0.000) 2.715 13.704 ( 0.473 -1.554 0.000) 1.624 13.709 ( 0.048 -1.838 0.000) 1.838 14.248 ( 0.648 2.076 0.000) 2.174 14.255 ( -0.112 1.422 0.000) 1.426 14.662 ( 2.438 -1.022 0.000) 2.643 14.675 ( 1.237 -2.150 0.000) 2.481 14.827 ( 1.679 0.276 0.000) 1.701 14.835 ( 0.765 -0.475 0.000) 0.900 17.540 ( 2.501 7.157 0.000) 7.582 17.583 ( -2.047 3.306 0.000) 3.888 17.673 ( 2.097 8.137 0.000) 8.403 17.710 ( -1.933 4.896 0.000) 5.264 18.376 ( 2.972 0.416 0.000) 3.001 18.406 ( -0.055 -1.996 0.000) 1.997 18.448 ( 1.741 -0.057 0.000) 1.742 18.462 ( 0.089 -1.102 0.000) 1.106 19.437 ( 1.012 1.871 0.000) 2.127 19.445 ( 0.103 1.295 0.000) 1.299 19.479 ( 0.009 1.700 0.000) 1.700 19.486 ( -0.655 0.785 0.000) 1.022 22.262 ( 4.618 8.691 0.000) 9.842 22.305 ( 0.383 4.709 0.000) 4.725 22.806 ( -1.364 11.657 0.000) 11.737 22.823 ( -3.032 10.592 0.000) 11.017 23.697 ( 2.801 -11.152 0.000) 11.499 23.704 ( 2.107 -11.462 0.000) 11.654 24.517 ( 1.706 -3.024 0.000) 3.472 24.547 ( -1.497 -5.780 0.000) 5.971 25.380 ( 0.480 2.897 0.000) 2.936 25.412 ( -2.816 -0.145 0.000) 2.820 25.624 ( 0.386 3.821 0.000) 3.841 25.651 ( -2.441 1.428 0.000) 2.828 26.792 ( 0.354 -0.204 0.000) 0.408 26.799 ( -0.621 -1.467 0.000) 1.593 26.886 ( 3.240 0.808 0.000) 3.339 26.990 ( -7.229 -8.334 0.000) 11.032 ======================= Grid point 81 (26/50) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 0.000 0.000 23.952) 23.952 0.613 ( 0.000 0.000 28.412) 28.412 1.019 ( 0.000 0.000 -24.033) 24.033 1.185 ( 0.000 0.000 -22.300) 22.300 1.421 ( 0.000 0.000 61.241) 61.241 1.819 ( 0.000 0.000 8.349) 8.349 1.947 ( 0.000 0.000 -7.631) 7.631 2.258 ( 0.000 0.000 13.825) 13.825 2.443 ( 0.000 0.000 -10.098) 10.098 2.712 ( 0.000 0.000 -48.952) 48.952 2.796 ( 0.000 0.000 25.185) 25.185 3.276 ( 0.000 0.000 -19.969) 19.969 3.708 ( 0.000 0.000 7.435) 7.435 3.876 ( 0.000 0.000 -5.673) 5.673 4.163 ( 0.000 0.000 5.680) 5.680 4.188 ( 0.000 0.000 -0.250) 0.250 4.704 ( 0.000 0.000 15.575) 15.575 4.863 ( 0.000 0.000 -8.498) 8.498 5.022 ( 0.000 0.000 -4.950) 4.950 5.211 ( 0.000 0.000 -10.840) 10.840 5.307 ( 0.000 0.000 -1.615) 1.615 5.329 ( 0.000 0.000 -2.823) 2.823 6.031 ( 0.000 0.000 11.077) 11.077 6.197 ( 0.000 0.000 -2.977) 2.977 6.454 ( 0.000 0.000 22.520) 22.520 6.841 ( 0.000 0.000 7.696) 7.696 6.896 ( 0.000 0.000 -5.985) 5.985 6.994 ( 0.000 0.000 17.193) 17.193 7.207 ( 0.000 0.000 -13.305) 13.305 7.351 ( 0.000 0.000 -13.556) 13.556 7.620 ( 0.000 0.000 1.891) 1.891 7.621 ( 0.000 0.000 0.157) 0.157 7.659 ( 0.000 0.000 -3.125) 3.125 7.774 ( 0.000 0.000 -11.142) 11.142 7.830 ( 0.000 0.000 6.588) 6.588 8.047 ( 0.000 0.000 -11.941) 11.941 8.277 ( 0.000 0.000 13.088) 13.088 8.551 ( 0.000 0.000 7.437) 7.437 8.583 ( 0.000 0.000 -12.730) 12.730 8.587 ( 0.000 0.000 5.019) 5.019 8.785 ( 0.000 0.000 7.394) 7.394 9.002 ( 0.000 0.000 -10.422) 10.422 9.076 ( 0.000 0.000 1.677) 1.677 9.228 ( 0.000 0.000 -11.241) 11.241 9.621 ( 0.000 0.000 20.568) 20.568 9.763 ( 0.000 0.000 5.137) 5.137 9.857 ( 0.000 0.000 -2.537) 2.537 10.060 ( 0.000 0.000 -17.893) 17.893 10.086 ( 0.000 0.000 9.342) 9.342 10.261 ( 0.000 0.000 -6.903) 6.903 10.479 ( 0.000 0.000 2.036) 2.036 10.509 ( 0.000 0.000 -0.829) 0.829 10.729 ( 0.000 0.000 4.718) 4.718 10.831 ( 0.000 0.000 -4.002) 4.002 10.962 ( 0.000 0.000 10.417) 10.417 10.982 ( 0.000 0.000 0.221) 0.221 10.982 ( 0.000 0.000 0.226) 0.226 11.172 ( 0.000 0.000 -8.081) 8.081 11.883 ( 0.000 0.000 -0.452) 0.452 11.892 ( 0.000 0.000 -0.965) 0.965 12.007 ( 0.000 0.000 3.815) 3.815 12.087 ( 0.000 0.000 -3.507) 3.507 12.290 ( 0.000 0.000 1.879) 1.879 12.336 ( 0.000 0.000 -2.067) 2.067 12.741 ( 0.000 0.000 0.994) 0.994 12.767 ( 0.000 0.000 -1.219) 1.219 13.220 ( 0.000 0.000 4.975) 4.975 13.297 ( 0.000 0.000 -1.999) 1.999 13.328 ( 0.000 0.000 1.354) 1.354 13.358 ( 0.000 0.000 -1.211) 1.211 13.571 ( 0.000 0.000 4.052) 4.052 13.676 ( 0.000 0.000 -4.634) 4.634 14.008 ( 0.000 0.000 1.068) 1.068 14.029 ( 0.000 0.000 -0.760) 0.760 14.349 ( 0.000 0.000 3.644) 3.644 14.452 ( 0.000 0.000 -5.253) 5.253 14.470 ( 0.000 0.000 0.806) 0.806 14.492 ( 0.000 0.000 -1.215) 1.215 14.573 ( 0.000 0.000 2.187) 2.187 14.618 ( 0.000 0.000 -1.766) 1.766 16.255 ( 0.000 0.000 8.242) 8.242 16.451 ( 0.000 0.000 -8.701) 8.701 17.535 ( 0.000 0.000 6.213) 6.213 17.664 ( 0.000 0.000 -4.962) 4.962 18.009 ( 0.000 0.000 0.610) 0.610 18.024 ( 0.000 0.000 -0.749) 0.749 18.135 ( 0.000 0.000 0.265) 0.265 18.139 ( 0.000 0.000 -0.138) 0.138 18.844 ( 0.000 0.000 0.172) 0.172 18.849 ( 0.000 0.000 -0.261) 0.261 18.851 ( 0.000 0.000 0.295) 0.295 18.857 ( 0.000 0.000 -0.240) 0.240 19.626 ( 0.000 0.000 0.519) 0.519 19.637 ( 0.000 0.000 -0.432) 0.432 22.151 ( 0.000 0.000 4.355) 4.355 22.267 ( 0.000 0.000 -5.699) 5.699 23.158 ( 0.000 0.000 6.973) 6.973 23.308 ( 0.000 0.000 -6.004) 6.004 24.856 ( 0.000 0.000 3.215) 3.215 24.929 ( 0.000 0.000 -3.036) 3.036 25.574 ( 0.000 0.000 5.101) 5.101 25.714 ( 0.000 0.000 -7.255) 7.255 25.989 ( 0.000 0.000 0.866) 0.866 26.008 ( 0.000 0.000 -0.749) 0.749 26.276 ( 0.000 0.000 6.547) 6.547 26.399 ( 0.000 0.000 -4.382) 4.382 29.683 ( 0.000 0.000 0.377) 0.377 29.692 ( 0.000 0.000 -0.378) 0.378 ======================= Grid point 82 (27/50) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 20.479 0.000 17.605) 27.006 0.965 ( 26.893 0.000 10.350) 28.816 1.363 ( 25.708 0.000 -11.503) 28.164 1.365 ( 14.747 0.000 -14.683) 20.810 1.575 ( 21.152 0.000 50.941) 55.158 1.912 ( 11.063 0.000 4.898) 12.098 2.008 ( 7.264 0.000 -5.867) 9.337 2.356 ( 9.480 0.000 13.550) 16.537 2.521 ( 6.866 0.000 -10.519) 12.562 2.758 ( -3.929 0.000 19.986) 20.369 2.770 ( 6.297 0.000 -44.829) 45.269 3.142 ( -10.220 0.000 -16.944) 19.788 3.805 ( -6.376 0.000 -3.456) 7.252 3.805 ( 6.660 0.000 -0.140) 6.661 4.146 ( -2.185 0.000 7.508) 7.820 4.199 ( 0.047 0.000 2.617) 2.618 4.736 ( 4.161 0.000 14.479) 15.065 4.921 ( 5.996 0.000 -6.894) 9.137 4.985 ( -2.108 0.000 -2.127) 2.994 5.141 ( -4.903 0.000 -8.775) 10.052 5.426 ( 8.634 0.000 -2.139) 8.895 5.439 ( 12.380 0.000 -3.360) 12.828 6.075 ( 2.444 0.000 11.857) 12.106 6.276 ( 8.326 0.000 -5.357) 9.900 6.369 ( -7.125 0.000 18.513) 19.837 6.595 ( -18.984 0.000 7.653) 20.469 6.704 ( -17.534 0.000 -11.044) 20.722 6.831 ( -18.848 0.000 -7.412) 20.253 7.036 ( -8.605 0.000 8.019) 11.762 7.313 ( -10.421 0.000 -12.036) 15.920 7.488 ( -8.546 0.000 5.905) 10.388 7.648 ( 12.141 0.000 -2.327) 12.362 7.809 ( 4.554 0.000 1.455) 4.781 7.887 ( 6.682 0.000 3.594) 7.587 8.002 ( -1.904 0.000 -6.523) 6.795 8.040 ( 15.013 0.000 -11.744) 19.060 8.207 ( -4.663 0.000 3.391) 5.766 8.225 ( -15.747 0.000 1.136) 15.788 8.678 ( 4.537 0.000 13.343) 14.093 8.852 ( 7.468 0.000 4.581) 8.761 8.932 ( -2.710 0.000 -0.346) 2.733 8.938 ( 14.803 0.000 -4.978) 15.618 9.154 ( 5.135 0.000 -2.038) 5.524 9.203 ( -1.161 0.000 -9.335) 9.407 9.606 ( -2.347 0.000 14.738) 14.924 9.825 ( 6.996 0.000 3.641) 7.887 9.890 ( 4.227 0.000 -1.173) 4.387 9.956 ( -10.004 0.000 -13.471) 16.779 10.063 ( -2.197 0.000 7.977) 8.274 10.244 ( -2.465 0.000 -9.204) 9.528 10.497 ( 1.298 0.000 1.554) 2.024 10.532 ( 1.770 0.000 -1.657) 2.425 10.707 ( -2.670 0.000 3.262) 4.216 10.739 ( -7.855 0.000 0.797) 7.896 10.926 ( -4.200 0.000 1.110) 4.344 10.941 ( -0.422 0.000 0.220) 0.476 10.992 ( -0.901 0.000 4.076) 4.174 11.107 ( -6.162 0.000 -5.114) 8.008 11.891 ( 1.282 0.000 -0.098) 1.285 11.893 ( 0.797 0.000 -0.315) 0.857 12.015 ( 1.826 0.000 2.456) 3.060 12.081 ( -0.315 0.000 -3.290) 3.305 12.285 ( -0.483 0.000 1.791) 1.855 12.329 ( -0.674 0.000 -1.994) 2.105 12.695 ( -4.750 0.000 0.388) 4.766 12.708 ( -5.968 0.000 -0.769) 6.017 12.911 ( -28.991 0.000 31.974) 43.161 13.148 ( -14.313 0.000 11.145) 18.140 13.240 ( -2.976 0.000 -6.357) 7.019 13.369 ( -5.379 0.000 -6.910) 8.757 13.559 ( -1.267 0.000 2.688) 2.972 13.636 ( -5.570 0.000 -3.575) 6.619 13.992 ( -1.511 0.000 1.500) 2.129 14.023 ( -1.164 0.000 -1.004) 1.537 14.105 ( -19.841 0.000 3.588) 20.162 14.213 ( 1.819 0.000 -6.538) 6.786 14.512 ( 3.674 0.000 1.287) 3.893 14.545 ( 3.433 0.000 -1.571) 3.776 14.599 ( -0.677 0.000 2.576) 2.664 14.655 ( 5.060 0.000 -2.592) 5.685 16.275 ( -1.033 0.000 7.040) 7.115 16.284 ( 4.354 0.000 3.607) 5.654 17.423 ( -4.302 0.000 1.009) 4.419 17.497 ( -10.567 0.000 -4.431) 11.459 18.029 ( 0.377 0.000 1.375) 1.425 18.073 ( 0.082 0.000 -2.647) 2.649 18.141 ( -0.136 0.000 0.201) 0.243 18.141 ( -0.149 0.000 0.230) 0.274 18.822 ( -0.856 0.000 -0.031) 0.857 18.826 ( 0.030 0.000 -0.536) 0.537 18.853 ( 0.223 0.000 0.325) 0.394 18.859 ( 0.142 0.000 -0.212) 0.255 20.150 ( 39.871 0.000 11.499) 41.496 20.683 ( 57.013 0.000 -45.746) 73.097 22.107 ( -4.499 0.000 4.154) 6.123 22.212 ( -5.482 0.000 -4.869) 7.332 23.339 ( 18.037 0.000 -0.403) 18.042 23.422 ( 11.935 0.000 -5.038) 12.954 24.879 ( 2.279 0.000 3.365) 4.064 24.953 ( 2.437 0.000 -3.034) 3.892 25.560 ( -1.602 0.000 4.491) 4.769 25.685 ( -3.136 0.000 -6.506) 7.222 25.803 ( -12.835 0.000 7.969) 15.107 25.903 ( -9.854 0.000 -2.557) 10.180 26.416 ( 9.239 0.000 -1.087) 9.303 26.456 ( 5.459 0.000 -2.627) 6.058 28.937 ( -50.285 0.000 43.919) 66.764 29.412 ( -26.170 0.000 -9.506) 27.843 ======================= Grid point 83 (28/50) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 28.481 0.000 11.480) 30.707 1.340 ( 15.088 0.000 23.522) 27.945 1.682 ( 19.711 0.000 -9.742) 21.987 1.780 ( 17.529 0.000 -8.178) 19.342 2.036 ( 16.231 0.000 20.435) 26.097 2.253 ( 20.972 0.000 0.599) 20.980 2.320 ( 22.477 0.000 2.024) 22.568 2.608 ( 10.516 0.000 5.804) 12.011 2.626 ( 1.886 0.000 -7.358) 7.596 2.671 ( 4.719 0.000 14.686) 15.426 2.873 ( -1.344 0.000 -31.873) 31.901 3.092 ( 12.696 0.000 -22.594) 25.917 3.678 ( -5.933 0.000 4.102) 7.213 3.891 ( 1.751 0.000 -9.740) 9.896 4.073 ( -4.391 0.000 12.091) 12.864 4.147 ( -5.078 0.000 6.304) 8.095 4.857 ( 6.312 0.000 8.384) 10.494 5.023 ( 7.931 0.000 2.683) 8.372 5.073 ( 7.065 0.000 -6.749) 9.770 5.116 ( 4.180 0.000 -7.248) 8.367 5.576 ( 4.257 0.000 6.183) 7.507 5.712 ( 12.580 0.000 -3.603) 13.085 5.933 ( -16.752 0.000 13.332) 21.410 6.210 ( -24.295 0.000 -7.630) 25.465 6.303 ( -5.308 0.000 8.118) 9.699 6.318 ( -7.066 0.000 -3.268) 7.785 6.495 ( -6.399 0.000 -11.751) 13.381 6.507 ( 6.663 0.000 -5.566) 8.683 6.864 ( -9.633 0.000 8.185) 12.641 7.124 ( -8.101 0.000 -14.795) 16.868 7.376 ( -3.044 0.000 17.825) 18.083 7.771 ( -0.966 0.000 -16.437) 16.466 7.846 ( 1.840 0.000 2.258) 2.912 7.880 ( -8.340 0.000 2.956) 8.849 7.968 ( -8.293 0.000 3.570) 9.029 8.095 ( 10.550 0.000 13.070) 16.797 8.170 ( 3.776 0.000 -8.835) 9.608 8.358 ( 13.712 0.000 -9.324) 16.582 8.613 ( -8.736 0.000 12.890) 15.571 8.888 ( -2.496 0.000 -6.711) 7.160 9.011 ( 7.700 0.000 10.300) 12.860 9.146 ( 2.485 0.000 3.519) 4.308 9.217 ( 2.538 0.000 -5.786) 6.318 9.226 ( 2.023 0.000 0.466) 2.076 9.555 ( -1.014 0.000 0.941) 1.383 9.695 ( -15.296 0.000 -7.083) 16.856 9.916 ( -5.227 0.000 6.320) 8.201 10.006 ( 6.332 0.000 -1.725) 6.563 10.114 ( 10.533 0.000 0.074) 10.533 10.182 ( -0.401 0.000 -7.254) 7.265 10.485 ( -3.541 0.000 -1.383) 3.802 10.512 ( -5.099 0.000 -3.059) 5.947 10.633 ( -1.432 0.000 3.056) 3.375 10.663 ( 0.040 0.000 0.138) 0.144 10.852 ( -4.316 0.000 2.722) 5.103 10.879 ( -6.359 0.000 -0.327) 6.367 11.000 ( 2.330 0.000 1.317) 2.676 11.019 ( -0.413 0.000 -0.540) 0.680 11.921 ( 0.833 0.000 1.954) 2.124 11.948 ( 4.244 0.000 -0.854) 4.329 12.066 ( 2.466 0.000 0.383) 2.496 12.077 ( -0.512 0.000 -0.540) 0.744 12.264 ( -3.594 0.000 4.872) 6.054 12.314 ( -0.743 0.000 -1.897) 2.037 12.383 ( -19.594 0.000 24.564) 31.421 12.562 ( -7.917 0.000 0.336) 7.924 12.586 ( -6.097 0.000 -1.560) 6.293 12.879 ( -35.693 0.000 -15.709) 38.997 12.972 ( -4.709 0.000 9.023) 10.178 13.184 ( -3.693 0.000 -11.457) 12.038 13.547 ( -0.775 0.000 1.459) 1.652 13.584 ( -0.595 0.000 -1.665) 1.768 13.915 ( -3.223 0.000 7.673) 8.323 13.947 ( -4.699 0.000 8.097) 9.362 13.990 ( -1.819 0.000 -2.393) 3.006 14.196 ( -6.830 0.000 -10.721) 12.712 14.623 ( 8.094 0.000 1.198) 8.182 14.657 ( 8.070 0.000 -1.586) 8.225 14.687 ( 8.746 0.000 4.018) 9.625 14.772 ( 6.806 0.000 -3.533) 7.669 16.408 ( 11.791 0.000 3.213) 12.221 16.434 ( 10.584 0.000 0.784) 10.613 17.340 ( -6.361 0.000 -0.802) 6.412 17.347 ( -4.248 0.000 -1.488) 4.501 18.023 ( -0.661 0.000 1.155) 1.331 18.057 ( -1.281 0.000 -1.895) 2.287 18.124 ( -1.492 0.000 0.698) 1.647 18.129 ( -1.148 0.000 0.153) 1.158 18.825 ( 0.827 0.000 0.331) 0.890 18.836 ( 0.807 0.000 -0.712) 1.077 18.858 ( 0.341 0.000 0.226) 0.409 18.862 ( 0.230 0.000 -0.132) 0.265 20.834 ( 28.435 0.000 16.936) 33.097 21.353 ( 18.238 0.000 -29.122) 34.361 21.988 ( -7.549 0.000 3.846) 8.472 22.075 ( -8.250 0.000 -3.382) 8.917 23.757 ( 22.175 0.000 -2.590) 22.326 23.782 ( 25.972 0.000 -7.300) 26.978 24.940 ( 3.958 0.000 3.684) 5.407 25.018 ( 4.166 0.000 -3.131) 5.212 25.505 ( -4.445 0.000 3.108) 5.424 25.578 ( -9.252 0.000 5.365) 10.695 25.596 ( -7.255 0.000 -4.426) 8.499 25.677 ( -12.640 0.000 -3.170) 13.031 26.586 ( 8.789 0.000 -1.978) 9.008 26.602 ( 9.851 0.000 -1.835) 10.020 28.168 ( -30.863 0.000 42.786) 52.756 28.818 ( -33.123 0.000 -18.347) 37.865 ======================= Grid point 84 (29/50) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 14.071 0.000 21.910) 26.039 1.846 ( 27.323 0.000 6.323) 28.045 2.074 ( 12.704 0.000 -13.576) 18.593 2.087 ( 20.832 0.000 -7.837) 22.257 2.243 ( 2.444 0.000 17.511) 17.681 2.510 ( 2.749 0.000 1.938) 3.363 2.559 ( -3.528 0.000 -6.979) 7.820 2.598 ( 10.499 0.000 -4.168) 11.296 2.628 ( 6.740 0.000 3.930) 7.802 2.906 ( 6.053 0.000 -22.262) 23.070 3.120 ( 15.930 0.000 9.960) 18.787 3.388 ( 10.336 0.000 -14.626) 17.909 3.629 ( 5.333 0.000 9.104) 10.551 3.887 ( 1.117 0.000 -11.327) 11.382 4.046 ( 1.697 0.000 9.955) 10.099 4.071 ( -1.500 0.000 6.991) 7.150 4.943 ( 3.204 0.000 2.548) 4.094 5.100 ( -1.625 0.000 -9.393) 9.532 5.249 ( 12.560 0.000 2.491) 12.804 5.292 ( 9.336 0.000 -1.565) 9.466 5.522 ( -10.360 0.000 6.919) 12.458 5.531 ( -20.006 0.000 11.258) 22.956 5.760 ( -10.483 0.000 -8.678) 13.609 5.765 ( -17.296 0.000 -3.976) 17.747 6.262 ( 6.026 0.000 4.230) 7.362 6.353 ( 8.334 0.000 -7.196) 11.011 6.528 ( 0.458 0.000 3.007) 3.041 6.599 ( 1.510 0.000 -2.815) 3.194 6.733 ( 0.081 0.000 3.717) 3.718 7.032 ( -0.448 0.000 -19.741) 19.746 7.334 ( -2.971 0.000 13.992) 14.304 7.652 ( -10.403 0.000 -15.831) 18.943 7.744 ( -3.651 0.000 12.804) 13.314 7.896 ( -0.336 0.000 11.255) 11.260 7.925 ( 6.292 0.000 -2.952) 6.950 8.181 ( 3.028 0.000 0.053) 3.029 8.388 ( 12.309 0.000 -4.087) 12.970 8.447 ( -6.486 0.000 16.288) 17.532 8.565 ( 7.874 0.000 -8.324) 11.458 8.808 ( -4.663 0.000 -13.217) 14.015 9.078 ( -6.187 0.000 6.680) 9.105 9.079 ( -2.881 0.000 9.569) 9.993 9.197 ( -5.110 0.000 -1.629) 5.364 9.220 ( -5.239 0.000 -2.825) 5.952 9.467 ( -2.921 0.000 3.655) 4.678 9.593 ( 3.361 0.000 -6.620) 7.425 9.785 ( -6.771 0.000 4.225) 7.981 9.926 ( -9.170 0.000 -8.463) 12.479 10.315 ( 5.365 0.000 0.721) 5.414 10.332 ( 9.205 0.000 -0.543) 9.221 10.418 ( -1.414 0.000 -1.996) 2.446 10.451 ( 3.354 0.000 -3.932) 5.168 10.635 ( -0.203 0.000 3.381) 3.387 10.640 ( -4.313 0.000 1.066) 4.442 10.723 ( -9.149 0.000 1.606) 9.289 10.788 ( -1.671 0.000 -2.207) 2.768 11.083 ( 6.752 0.000 1.523) 6.921 11.099 ( 8.318 0.000 0.160) 8.320 11.804 ( -13.903 0.000 13.751) 19.554 12.006 ( -1.062 0.000 -4.268) 4.398 12.050 ( -0.839 0.000 0.431) 0.943 12.068 ( -2.546 0.000 -0.992) 2.733 12.111 ( -3.673 0.000 3.398) 5.004 12.228 ( -21.185 0.000 -6.874) 22.272 12.298 ( 1.035 0.000 1.580) 1.889 12.343 ( -2.791 0.000 -2.034) 3.453 12.468 ( -1.232 0.000 1.057) 1.623 12.496 ( -3.423 0.000 -1.369) 3.686 12.959 ( 3.556 0.000 6.620) 7.515 13.124 ( -1.724 0.000 -8.086) 8.268 13.498 ( -5.231 0.000 1.225) 5.372 13.527 ( -6.664 0.000 -1.221) 6.774 13.852 ( -3.373 0.000 8.221) 8.886 13.877 ( -1.452 0.000 4.707) 4.926 13.957 ( -1.583 0.000 -3.257) 3.621 14.036 ( -7.577 0.000 -6.709) 10.120 14.773 ( 7.179 0.000 1.447) 7.324 14.815 ( 7.459 0.000 -2.136) 7.759 14.856 ( 7.016 0.000 1.315) 7.139 14.895 ( 5.319 0.000 -2.006) 5.685 16.661 ( 12.624 0.000 0.702) 12.644 16.661 ( 13.350 0.000 0.713) 13.369 17.223 ( -6.345 0.000 0.729) 6.386 17.249 ( -6.131 0.000 -1.451) 6.300 18.015 ( 0.002 0.000 0.646) 0.646 18.035 ( -0.807 0.000 -1.187) 1.436 18.089 ( -2.010 0.000 0.835) 2.177 18.099 ( -1.920 0.000 -0.091) 1.922 18.844 ( 1.069 0.000 0.281) 1.105 18.852 ( 0.789 0.000 -0.418) 0.893 18.865 ( 0.283 0.000 0.126) 0.310 18.867 ( 0.199 0.000 -0.057) 0.207 21.244 ( 15.469 0.000 13.014) 20.215 21.564 ( 6.568 0.000 -14.400) 15.828 21.829 ( -8.741 0.000 4.088) 9.650 21.914 ( -8.093 0.000 -3.038) 8.644 24.231 ( 25.757 0.000 -0.918) 25.774 24.285 ( 25.575 0.000 -6.245) 26.327 25.026 ( 4.823 0.000 3.770) 6.122 25.105 ( 4.600 0.000 -3.342) 5.686 25.366 ( -10.595 0.000 0.898) 10.633 25.397 ( -10.442 0.000 -1.450) 10.542 25.447 ( -7.717 0.000 -0.452) 7.730 25.455 ( -9.653 0.000 -0.673) 9.676 26.768 ( 10.469 0.000 1.683) 10.603 26.839 ( 14.872 0.000 -3.545) 15.289 27.672 ( -22.074 0.000 28.875) 36.346 28.192 ( -31.266 0.000 -17.491) 35.826 ======================= Grid point 85 (30/50) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 13.058 0.000 14.556) 19.555 2.114 ( -11.172 0.000 10.458) 15.303 2.249 ( 6.376 0.000 -17.780) 18.888 2.257 ( 9.505 0.000 -1.236) 9.585 2.434 ( 14.087 0.000 -1.474) 14.164 2.518 ( 5.286 0.000 -9.172) 10.586 2.591 ( -1.341 0.000 3.496) 3.744 2.682 ( -4.521 0.000 -3.667) 5.822 2.806 ( 13.706 0.000 10.202) 17.086 3.080 ( -12.500 0.000 14.109) 18.850 3.100 ( 13.565 0.000 -15.085) 20.287 3.355 ( -10.725 0.000 -10.449) 14.974 3.905 ( 14.834 0.000 4.705) 15.562 4.013 ( 8.073 0.000 -3.092) 8.645 4.060 ( -2.024 0.000 5.314) 5.686 4.085 ( 0.605 0.000 4.687) 4.726 5.004 ( 4.728 0.000 -0.038) 4.728 5.076 ( 1.382 0.000 -4.948) 5.137 5.186 ( -14.221 0.000 2.479) 14.435 5.216 ( -13.250 0.000 -1.081) 13.294 5.448 ( 6.987 0.000 -0.765) 7.029 5.468 ( 6.225 0.000 -1.553) 6.415 5.566 ( -7.309 0.000 -1.750) 7.515 5.579 ( -5.948 0.000 -0.734) 5.993 6.358 ( 3.744 0.000 9.650) 10.351 6.447 ( -5.697 0.000 9.820) 11.353 6.506 ( 5.891 0.000 -5.388) 7.984 6.583 ( -2.560 0.000 -3.531) 4.361 6.922 ( 15.132 0.000 -1.379) 15.195 7.142 ( 11.466 0.000 -18.647) 21.890 7.196 ( -11.636 0.000 2.357) 11.872 7.406 ( -14.334 0.000 -15.804) 21.336 7.774 ( 5.484 0.000 18.812) 19.595 7.877 ( -3.428 0.000 17.760) 18.088 8.046 ( 5.807 0.000 -1.899) 6.110 8.158 ( -5.471 0.000 -1.560) 5.689 8.463 ( 7.854 0.000 11.641) 14.043 8.562 ( 2.450 0.000 -1.426) 2.835 8.678 ( 4.566 0.000 -6.471) 7.920 8.743 ( -2.320 0.000 -9.852) 10.121 8.967 ( -2.945 0.000 4.773) 5.609 8.993 ( -0.799 0.000 -0.065) 0.801 9.058 ( -8.873 0.000 -3.123) 9.407 9.068 ( -7.016 0.000 -2.708) 7.520 9.562 ( 8.476 0.000 3.933) 9.344 9.641 ( 1.720 0.000 -2.895) 3.368 9.684 ( -3.470 0.000 1.307) 3.708 9.739 ( -9.745 0.000 -3.555) 10.373 10.362 ( 3.563 0.000 0.872) 3.669 10.399 ( 2.629 0.000 -2.731) 3.791 10.474 ( -6.879 0.000 -0.206) 6.882 10.474 ( -1.168 0.000 -0.348) 1.219 10.565 ( -0.689 0.000 2.096) 2.206 10.623 ( -2.920 0.000 5.767) 6.464 10.633 ( 6.980 0.000 -3.838) 7.965 10.744 ( -3.841 0.000 -4.699) 6.069 11.264 ( 11.817 0.000 4.314) 12.580 11.337 ( 16.106 0.000 -1.967) 16.225 11.520 ( -14.388 0.000 9.493) 17.238 11.700 ( -21.226 0.000 -6.216) 22.117 12.041 ( -0.423 0.000 -0.172) 0.456 12.047 ( 0.362 0.000 -0.768) 0.849 12.056 ( -1.835 0.000 0.319) 1.862 12.067 ( -1.604 0.000 -0.468) 1.671 12.348 ( 3.862 0.000 1.976) 4.337 12.394 ( 4.283 0.000 -2.072) 4.758 12.428 ( -4.004 0.000 1.500) 4.275 12.458 ( -1.578 0.000 -1.050) 1.895 13.104 ( 10.843 0.000 2.289) 11.082 13.160 ( 6.124 0.000 -2.604) 6.654 13.331 ( -11.447 0.000 0.721) 11.470 13.340 ( -11.202 0.000 0.184) 11.203 13.832 ( 0.572 0.000 4.821) 4.855 13.852 ( -1.234 0.000 4.121) 4.302 13.933 ( -0.609 0.000 -3.656) 3.707 13.945 ( -2.135 0.000 -3.894) 4.441 14.889 ( 4.493 0.000 1.090) 4.624 14.926 ( 3.851 0.000 -2.071) 4.373 14.930 ( 0.638 0.000 0.745) 0.981 14.956 ( 0.830 0.000 -1.493) 1.709 16.891 ( 11.143 0.000 1.001) 11.188 16.909 ( 11.754 0.000 -0.482) 11.764 17.081 ( -8.578 0.000 1.067) 8.644 17.106 ( -8.789 0.000 -1.051) 8.852 18.027 ( 1.231 0.000 0.121) 1.237 18.031 ( 0.477 0.000 -0.296) 0.561 18.052 ( -1.662 0.000 0.484) 1.731 18.059 ( -2.024 0.000 -0.152) 2.029 18.861 ( 0.644 0.000 0.119) 0.655 18.864 ( 0.416 0.000 -0.126) 0.435 18.868 ( 0.014 0.000 0.037) 0.040 18.868 ( -0.096 0.000 0.006) 0.096 21.479 ( 10.077 0.000 8.445) 13.148 21.658 ( -8.925 0.000 5.479) 10.472 21.667 ( 4.937 0.000 -7.494) 8.975 21.773 ( -6.402 0.000 -4.264) 7.692 24.704 ( 22.555 0.000 -0.728) 22.567 24.745 ( 21.827 0.000 -4.174) 22.223 25.060 ( -10.655 0.000 0.364) 10.661 25.103 ( -13.340 0.000 -3.924) 13.905 25.175 ( 0.362 0.000 2.445) 2.472 25.232 ( 1.810 0.000 -2.121) 2.789 25.290 ( -7.841 0.000 1.985) 8.089 25.321 ( -5.639 0.000 -1.003) 5.728 26.997 ( 13.564 0.000 8.091) 15.793 27.179 ( 20.626 0.000 -7.286) 21.875 27.295 ( -17.428 0.000 17.094) 24.412 27.633 ( -26.532 0.000 -12.456) 29.310 ======================= Grid point 90 (31/50) ======================= q-point: ( 0.00 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 0.000 19.136 21.563) 28.830 0.772 ( 0.000 21.456 13.985) 25.611 1.149 ( 0.000 11.925 -20.425) 23.651 1.278 ( 0.000 13.635 -25.339) 28.775 1.619 ( 0.000 17.259 51.462) 54.279 1.860 ( 0.000 4.744 8.977) 10.154 2.034 ( 0.000 7.134 -8.999) 11.484 2.302 ( 0.000 10.681 9.054) 14.002 2.477 ( 0.000 7.225 -13.566) 15.370 2.848 ( 0.000 4.896 24.807) 25.286 2.884 ( 0.000 15.627 -41.943) 44.759 3.301 ( 0.000 2.185 -17.373) 17.510 3.753 ( 0.000 3.846 6.025) 7.148 3.870 ( 0.000 -0.518 -2.707) 2.757 4.133 ( 0.000 -2.854 4.953) 5.716 4.177 ( 0.000 -1.068 0.083) 1.071 4.683 ( 0.000 -1.795 14.444) 14.555 4.834 ( 0.000 -3.000 -7.305) 7.897 4.945 ( 0.000 -6.821 -5.159) 8.552 5.154 ( 0.000 -5.050 -12.758) 13.721 5.155 ( 0.000 -9.960 5.710) 11.481 5.356 ( 0.000 -2.000 -11.603) 11.775 5.899 ( 0.000 -10.392 14.452) 17.801 6.167 ( 0.000 -4.533 -8.737) 9.843 6.385 ( 0.000 -7.866 19.708) 21.220 6.670 ( 0.000 -18.246 11.521) 21.579 6.787 ( 0.000 -8.630 -6.423) 10.757 6.880 ( 0.000 -9.848 16.553) 19.261 7.061 ( 0.000 -10.133 -11.464) 15.301 7.209 ( 0.000 -12.271 -11.639) 16.913 7.502 ( 0.000 -14.607 0.046) 14.607 7.578 ( 0.000 -5.922 -5.500) 8.082 7.608 ( 0.000 -1.209 6.929) 7.034 7.767 ( 0.000 -4.037 -5.958) 7.197 7.896 ( 0.000 5.830 6.826) 8.976 8.075 ( 0.000 2.293 -9.819) 10.083 8.211 ( 0.000 -4.555 -0.443) 4.577 8.389 ( 0.000 -14.063 -14.738) 20.371 8.464 ( 0.000 -4.957 8.257) 9.631 8.609 ( 0.000 1.074 -2.197) 2.445 8.767 ( 0.000 0.924 15.794) 15.821 9.027 ( 0.000 -2.538 7.145) 7.582 9.081 ( 0.000 4.288 -11.773) 12.529 9.234 ( 0.000 -0.391 -10.882) 10.889 9.441 ( 0.000 -12.276 18.071) 21.846 9.654 ( 0.000 -10.125 0.475) 10.136 9.797 ( 0.000 -1.210 4.881) 5.029 9.994 ( 0.000 -9.543 7.542) 12.164 10.092 ( 0.000 0.497 -17.009) 17.016 10.133 ( 0.000 -13.574 -5.043) 14.481 10.413 ( 0.000 -6.304 1.624) 6.510 10.444 ( 0.000 -6.925 -1.186) 7.026 10.717 ( 0.000 -3.099 2.690) 4.103 10.771 ( 0.000 -4.422 -1.803) 4.775 10.948 ( 0.000 -1.847 10.803) 10.959 11.024 ( 0.000 5.650 -0.146) 5.652 11.029 ( 0.000 5.544 -0.594) 5.576 11.154 ( 0.000 -2.188 -7.478) 7.792 11.882 ( 0.000 -0.199 1.329) 1.343 11.918 ( 0.000 2.394 -1.525) 2.839 12.177 ( 0.000 10.345 5.782) 11.852 12.278 ( 0.000 14.810 -4.331) 15.430 12.399 ( 0.000 8.528 1.103) 8.599 12.423 ( 0.000 7.518 -0.809) 7.562 12.681 ( 0.000 -4.473 3.521) 5.693 12.762 ( 0.000 0.417 -3.349) 3.374 13.161 ( 0.000 -18.313 22.062) 28.672 13.314 ( 0.000 6.305 4.778) 7.911 13.355 ( 0.000 2.043 1.331) 2.438 13.385 ( 0.000 2.259 -1.268) 2.590 13.538 ( 0.000 -7.115 -0.659) 7.146 13.581 ( 0.000 -19.889 -4.906) 20.485 13.648 ( 0.000 -2.629 6.641) 7.142 13.826 ( 0.000 -9.519 -7.586) 12.172 14.130 ( 0.000 -0.689 7.080) 7.114 14.277 ( 0.000 -5.480 -6.052) 8.164 14.376 ( 0.000 -7.309 1.329) 7.429 14.418 ( 0.000 -7.166 -2.468) 7.579 14.548 ( 0.000 -2.862 3.202) 4.295 14.609 ( 0.000 -0.232 -2.262) 2.274 16.234 ( 0.000 3.255 7.273) 7.968 16.302 ( 0.000 6.972 0.587) 6.997 17.409 ( 0.000 -3.296 0.287) 3.308 17.471 ( 0.000 1.433 -5.198) 5.392 18.019 ( 0.000 0.524 0.841) 0.991 18.042 ( 0.000 1.393 -1.199) 1.838 18.205 ( 0.000 6.272 1.372) 6.421 18.232 ( 0.000 7.406 -1.002) 7.474 18.895 ( 0.000 6.907 2.276) 7.272 18.963 ( 0.000 9.444 -3.727) 10.153 19.598 ( 0.000 -2.490 0.713) 2.591 19.614 ( 0.000 -2.123 -0.636) 2.216 19.860 ( 0.000 64.247 23.593) 68.442 20.867 ( 0.000 90.216 -83.854) 123.168 22.152 ( 0.000 0.396 6.038) 6.051 22.317 ( 0.000 4.238 -8.449) 9.452 23.195 ( 0.000 3.698 9.314) 10.021 23.385 ( 0.000 6.929 -7.339) 10.093 24.905 ( 0.000 4.572 3.971) 6.055 24.996 ( 0.000 6.202 -3.800) 7.273 25.431 ( 0.000 -17.888 8.701) 19.891 25.511 ( 0.000 -14.124 1.039) 14.162 26.040 ( 0.000 4.986 1.343) 5.164 26.054 ( 0.000 -8.784 21.440) 23.169 26.069 ( 0.000 5.483 -1.156) 5.604 26.464 ( 0.000 -1.636 -19.682) 19.750 28.802 ( 0.000 -50.372 46.313) 68.427 29.334 ( 0.000 -29.778 -11.338) 31.864 ======================= Grid point 91 (32/50) ======================= q-point: ( 0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 17.515 8.225 21.817) 29.162 1.179 ( 17.021 15.722 6.736) 24.130 1.336 ( 14.121 7.572 -12.853) 20.541 1.524 ( 23.358 11.252 -10.669) 28.036 1.775 ( 19.308 14.889 30.119) 38.750 1.951 ( 9.789 3.272 3.320) 10.843 2.113 ( 8.447 10.590 -0.116) 13.546 2.371 ( 7.694 7.567 11.576) 15.826 2.544 ( 6.274 5.358 -11.792) 14.391 2.801 ( -3.677 4.882 15.187) 16.371 2.940 ( 4.938 14.512 -34.079) 37.368 3.187 ( -9.327 4.281 -15.460) 18.556 3.796 ( -6.231 -0.924 -0.562) 6.324 3.821 ( 4.119 1.408 0.489) 4.381 4.125 ( -1.892 -2.133 6.517) 7.113 4.179 ( -0.263 -1.941 1.661) 2.568 4.720 ( 4.729 -1.603 12.878) 13.812 4.894 ( 6.193 -2.867 -5.410) 8.709 4.915 ( -0.668 -6.146 -2.622) 6.715 5.096 ( -3.581 -4.327 -10.465) 11.876 5.292 ( 12.592 -8.140 4.270) 15.590 5.477 ( 10.383 -0.777 -11.079) 15.204 5.968 ( 4.740 -9.296 12.654) 16.401 6.216 ( 1.952 -6.181 -1.404) 6.632 6.308 ( -4.080 -8.090 7.225) 11.588 6.441 ( -18.436 -14.168 9.146) 24.986 6.599 ( -16.167 -9.474 -5.419) 19.506 6.718 ( -17.157 -8.812 -5.127) 19.957 6.973 ( -5.023 -4.822 9.324) 11.637 7.185 ( -8.717 -10.869 -6.498) 15.374 7.459 ( -5.534 -4.918 -0.587) 7.426 7.556 ( 9.031 -9.697 -7.574) 15.263 7.749 ( 3.985 -4.594 2.795) 6.693 7.813 ( 5.614 -7.154 1.962) 9.303 7.945 ( 1.635 -1.774 -1.119) 2.660 8.072 ( 0.189 3.896 -8.161) 9.046 8.202 ( -6.991 -0.517 6.224) 9.375 8.337 ( 8.607 2.237 -6.646) 11.102 8.594 ( 3.708 -8.583 4.482) 10.368 8.692 ( 8.914 -8.768 -3.307) 12.933 8.859 ( 5.580 -0.098 11.813) 13.065 8.975 ( -1.191 -1.508 4.477) 4.872 9.140 ( 2.942 -1.928 -7.246) 8.055 9.186 ( -2.081 -1.651 -7.143) 7.621 9.461 ( 0.124 -9.857 12.353) 15.804 9.689 ( 1.741 -11.559 -3.885) 12.318 9.774 ( 0.001 -4.106 5.449) 6.823 9.985 ( -2.367 -6.148 4.346) 7.892 10.017 ( -4.558 -3.684 -11.542) 12.944 10.118 ( -2.573 -9.447 -4.822) 10.914 10.436 ( 1.713 -6.416 1.065) 6.726 10.466 ( 1.785 -8.059 -1.498) 8.390 10.687 ( -4.061 -3.517 2.214) 5.810 10.721 ( -4.352 -2.875 0.022) 5.216 10.874 ( -5.840 -1.519 5.558) 8.204 10.965 ( -5.500 3.296 -2.572) 6.909 11.035 ( 0.106 4.693 1.669) 4.982 11.100 ( -4.332 -0.142 -3.806) 5.768 11.900 ( 1.579 0.027 1.351) 2.078 11.926 ( 1.532 2.835 -1.095) 3.403 12.172 ( -0.241 8.242 5.533) 9.929 12.250 ( -1.967 12.377 -2.776) 12.836 12.394 ( -0.809 8.983 1.643) 9.168 12.417 ( -0.684 8.134 -0.513) 8.179 12.653 ( -3.564 -2.979 1.528) 4.890 12.679 ( -9.809 -1.955 2.423) 10.291 12.830 ( -20.321 -4.318 21.289) 29.746 13.147 ( -9.689 2.246 8.848) 13.312 13.251 ( -18.747 -15.417 -13.313) 27.683 13.314 ( -4.691 4.080 -5.963) 8.614 13.523 ( 0.028 -4.149 2.153) 4.674 13.569 ( -0.178 -1.672 -1.436) 2.211 13.861 ( 2.959 -4.651 2.821) 6.193 13.943 ( 12.497 -3.657 -4.000) 13.622 14.082 ( -0.290 -3.558 1.869) 4.030 14.143 ( -7.676 1.028 -3.203) 8.381 14.431 ( 4.380 -7.928 3.307) 9.643 14.477 ( 3.529 -4.528 0.461) 5.759 14.585 ( 4.978 -3.489 -0.400) 6.093 14.620 ( 1.982 0.819 -2.282) 3.132 16.293 ( 6.604 6.469 5.490) 10.752 16.357 ( 5.854 7.970 -0.279) 9.893 17.375 ( -3.050 -1.972 0.888) 3.739 17.433 ( -3.161 2.793 -4.097) 5.880 18.049 ( 2.117 1.438 0.789) 2.678 18.074 ( 2.368 1.204 -1.436) 3.020 18.202 ( -0.227 6.290 1.350) 6.437 18.227 ( -0.482 7.327 -0.848) 7.391 18.894 ( 0.042 7.086 1.541) 7.251 18.948 ( -1.468 9.860 -3.551) 10.582 19.263 ( -14.596 22.253 7.077) 27.538 19.388 ( -13.033 17.395 -4.061) 22.112 20.418 ( 34.036 27.792 19.763) 48.181 21.233 ( 23.329 44.010 -60.237) 78.164 22.119 ( -3.434 1.452 5.563) 6.697 22.266 ( -5.070 4.799 -7.219) 10.042 23.357 ( 15.967 2.163 2.907) 16.373 23.490 ( 11.123 5.744 -6.700) 14.199 24.923 ( 1.900 4.092 4.030) 6.049 25.013 ( 1.806 5.539 -3.683) 6.893 25.413 ( -2.070 -17.352 7.734) 19.110 25.487 ( -2.539 -12.788 0.428) 13.045 25.800 ( -11.258 1.151 10.343) 15.331 25.970 ( -9.127 4.417 -5.033) 11.320 26.302 ( 12.268 -3.102 7.000) 14.461 26.517 ( 4.838 -0.170 -14.035) 14.847 28.489 ( -25.808 -31.208 47.492) 62.414 29.118 ( -20.705 -25.032 -15.459) 35.976 ======================= Grid point 92 (33/50) ======================= q-point: ( 0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 28.688 -0.882 11.926) 31.081 1.436 ( 12.264 8.487 15.918) 21.813 1.615 ( 16.488 3.317 -4.887) 17.514 1.928 ( 16.972 10.525 -9.505) 22.117 2.160 ( 13.087 6.937 3.798) 15.292 2.261 ( 20.022 1.362 0.707) 20.081 2.406 ( 19.583 11.368 9.439) 24.532 2.601 ( 8.683 3.867 3.371) 10.085 2.684 ( 10.758 4.881 -0.078) 11.814 2.718 ( -0.774 5.155 10.419) 11.651 3.012 ( -2.814 9.558 -22.902) 24.976 3.110 ( 9.190 4.337 -23.480) 25.585 3.661 ( -5.999 -0.642 5.821) 8.384 3.879 ( 1.481 -0.720 -6.908) 7.101 4.056 ( -4.194 -1.793 9.064) 10.147 4.130 ( -4.628 -1.762 5.450) 7.364 4.863 ( 8.631 -0.022 6.729) 10.944 4.990 ( 8.354 -3.170 0.398) 8.944 5.054 ( 9.013 -2.272 -4.147) 10.178 5.103 ( 5.816 -2.009 -6.916) 9.257 5.557 ( 11.299 -2.264 3.827) 12.142 5.663 ( 6.409 -3.856 -3.001) 8.059 5.846 ( -16.848 -8.971 10.491) 21.781 6.062 ( -20.138 -11.843 -6.720) 24.310 6.195 ( -11.372 -8.326 7.944) 16.178 6.271 ( 2.938 -5.345 3.588) 7.076 6.387 ( -9.564 -8.093 -8.625) 15.210 6.475 ( 7.167 -4.843 -8.934) 12.435 6.821 ( -11.092 -2.477 6.232) 12.962 7.009 ( -7.329 -9.624 -8.514) 14.793 7.380 ( -2.931 -0.779 10.336) 10.772 7.691 ( -0.236 -7.791 -13.152) 15.289 7.755 ( 2.221 -9.109 4.453) 10.379 7.883 ( -2.978 -2.074 -0.721) 3.700 7.931 ( -0.384 2.050 1.502) 2.570 8.094 ( 4.521 -1.577 -8.712) 9.942 8.192 ( 5.333 3.517 16.547) 17.737 8.505 ( 8.610 5.218 -11.180) 15.045 8.634 ( -6.026 0.673 9.687) 11.428 8.750 ( 4.405 -12.761 2.601) 13.748 8.985 ( 5.754 -6.149 1.372) 8.532 9.009 ( 2.004 -5.974 2.897) 6.935 9.136 ( -0.804 -6.290 -1.430) 6.500 9.218 ( 0.873 -3.011 -1.594) 3.517 9.425 ( -2.060 -8.225 2.463) 8.830 9.604 ( -10.073 -7.532 -6.766) 14.282 9.835 ( -0.100 -9.447 2.165) 9.693 9.903 ( -2.536 -7.886 -1.367) 8.396 10.009 ( 3.226 -9.016 -1.543) 9.699 10.050 ( -1.849 -7.885 -2.877) 8.595 10.445 ( -1.397 -5.868 -0.092) 6.033 10.477 ( -1.681 -8.772 -3.083) 9.449 10.585 ( -4.295 -3.725 3.639) 6.750 10.647 ( -2.468 -4.277 -0.768) 4.997 10.756 ( -6.023 -1.668 3.226) 7.033 10.835 ( -7.334 -1.084 -3.551) 8.220 11.047 ( 1.781 4.362 1.203) 4.862 11.060 ( 1.020 4.253 0.038) 4.374 11.912 ( -2.563 -3.559 6.465) 7.812 11.977 ( 2.959 2.318 -1.448) 4.028 12.138 ( -4.313 0.766 7.518) 8.701 12.220 ( -1.511 8.333 -1.012) 8.529 12.336 ( -6.445 8.329 3.842) 11.211 12.394 ( -2.994 9.066 -1.043) 9.605 12.442 ( -5.833 4.966 4.534) 8.901 12.552 ( -7.147 -2.219 -3.234) 8.152 12.606 ( -6.732 4.181 1.034) 7.992 12.736 ( -25.383 -8.757 -8.887) 28.284 12.999 ( -5.818 2.827 10.071) 11.969 13.236 ( -4.281 4.021 -10.975) 12.448 13.517 ( -1.318 -2.609 2.249) 3.688 13.570 ( -0.754 -1.217 -2.784) 3.131 13.889 ( -0.372 -1.404 9.806) 9.913 13.939 ( -4.215 0.140 4.055) 5.850 14.036 ( -3.410 2.589 -3.642) 5.621 14.122 ( -3.371 -5.174 -9.364) 11.217 14.593 ( 12.200 -4.953 4.319) 13.858 14.598 ( 8.243 -2.145 2.684) 8.931 14.694 ( 5.690 0.759 -2.150) 6.130 14.718 ( 7.602 -3.969 -3.361) 9.211 16.479 ( 11.884 7.505 2.820) 14.335 16.519 ( 10.488 8.212 -0.673) 13.337 17.310 ( -3.630 0.543 1.492) 3.962 17.360 ( -4.472 2.381 -2.696) 5.739 18.078 ( 0.913 4.205 0.812) 4.379 18.106 ( 0.922 3.841 -1.727) 4.311 18.195 ( -0.560 6.545 1.241) 6.685 18.213 ( -1.019 7.246 -0.443) 7.331 18.903 ( 0.973 7.544 0.296) 7.612 18.921 ( -0.806 10.259 -1.541) 10.405 19.098 ( -4.400 16.925 5.444) 18.316 19.204 ( -6.628 19.076 -3.933) 20.574 20.983 ( 23.625 14.258 18.700) 33.334 21.545 ( 9.847 17.348 -30.696) 36.609 22.022 ( -6.387 3.458 4.800) 8.706 22.137 ( -7.902 5.742 -4.822) 10.894 23.744 ( 22.667 -0.788 -1.378) 22.722 23.810 ( 21.357 1.966 -6.473) 22.403 24.976 ( 3.538 3.111 3.990) 6.174 25.063 ( 3.221 3.887 -3.399) 6.086 25.345 ( -5.102 -15.524 5.361) 17.198 25.410 ( -5.506 -9.799 -1.106) 11.294 25.616 ( -8.209 2.194 5.971) 10.385 25.763 ( -11.585 3.878 -6.466) 13.822 26.524 ( 11.309 -2.415 3.267) 12.016 26.636 ( 7.586 0.368 -7.646) 10.777 27.999 ( -23.636 -14.245 38.590) 47.442 28.626 ( -28.549 -17.001 -19.013) 38.283 ======================= Grid point 93 (34/50) ======================= q-point: ( 0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 12.458 5.189 17.897) 22.415 1.769 ( 25.422 -3.323 7.155) 26.618 1.974 ( 18.928 -0.991 -8.083) 20.606 2.196 ( 10.384 3.384 -17.503) 20.631 2.372 ( 7.435 10.705 12.327) 17.940 2.494 ( 2.283 3.266 3.966) 5.622 2.591 ( 0.715 3.231 0.454) 3.340 2.663 ( 3.753 6.857 -6.547) 10.196 2.712 ( 10.723 9.103 4.600) 14.799 3.026 ( 3.941 2.272 -8.923) 10.015 3.064 ( 9.914 1.205 -1.664) 10.125 3.294 ( 5.285 -6.174 -13.706) 15.934 3.651 ( 8.025 2.715 8.863) 12.261 3.901 ( 2.586 1.476 -10.878) 11.278 4.021 ( 0.778 -2.116 9.656) 9.916 4.046 ( -3.313 -2.145 7.576) 8.543 5.006 ( 5.970 4.253 3.162) 7.983 5.136 ( 4.121 0.903 -5.783) 7.159 5.209 ( 6.812 -3.501 2.275) 7.990 5.295 ( 10.782 -0.440 -4.439) 11.668 5.506 ( -12.974 -2.505 3.741) 13.733 5.514 ( -12.984 -1.186 6.866) 14.735 5.695 ( -11.171 -3.865 -1.145) 11.876 5.718 ( -9.387 -3.957 -6.182) 11.916 6.063 ( 1.363 -11.974 10.146) 15.754 6.303 ( 6.385 -7.782 -10.332) 14.425 6.496 ( 7.561 -4.179 1.783) 8.821 6.540 ( -8.603 -3.031 1.932) 9.323 6.693 ( 7.304 -5.444 -2.194) 9.370 6.923 ( -0.315 -8.358 -17.399) 19.305 7.316 ( -4.490 -2.242 11.044) 12.131 7.578 ( -10.060 -5.719 -12.444) 16.993 7.806 ( -0.987 1.292 9.098) 9.242 7.840 ( 4.431 -2.577 8.012) 9.512 7.968 ( 4.458 3.483 2.095) 6.033 8.192 ( 4.970 0.182 -2.914) 5.764 8.371 ( 11.158 -1.958 3.414) 11.831 8.475 ( -7.878 2.169 13.358) 15.659 8.647 ( 5.599 2.987 -11.280) 12.943 8.782 ( -2.137 -3.667 -9.418) 10.330 9.003 ( -4.113 -7.383 5.369) 10.012 9.051 ( 1.761 -12.069 3.618) 12.722 9.074 ( -6.083 -4.077 4.496) 8.593 9.162 ( -5.941 -6.931 0.321) 9.135 9.385 ( -6.912 -4.347 -2.024) 8.412 9.462 ( 3.284 -7.464 -6.697) 10.552 9.730 ( -6.894 -5.136 1.459) 8.720 9.787 ( -9.515 -12.026 -3.464) 15.721 10.123 ( 5.871 -15.458 -0.024) 16.535 10.128 ( 7.133 -15.938 -0.620) 17.472 10.407 ( -1.394 -5.718 -0.428) 5.901 10.437 ( -1.365 -8.582 -2.770) 9.120 10.526 ( -2.495 -5.661 3.732) 7.225 10.592 ( -4.559 -10.085 -0.379) 11.075 10.684 ( -1.838 2.192 -0.863) 2.988 10.707 ( -4.920 2.163 -1.940) 5.714 11.116 ( 5.333 2.884 1.652) 6.284 11.133 ( 6.607 3.238 0.166) 7.360 11.724 ( -14.001 -6.935 12.467) 19.988 11.962 ( -11.951 -5.899 -7.605) 15.344 12.085 ( -8.267 -1.608 -0.028) 8.422 12.112 ( 1.351 3.627 -1.700) 4.227 12.209 ( -5.514 5.309 0.550) 7.674 12.232 ( -6.806 6.115 -0.899) 9.194 12.424 ( 0.781 7.833 1.170) 7.958 12.447 ( -0.971 8.823 -0.496) 8.890 12.531 ( -0.747 6.965 0.301) 7.011 12.546 ( -1.010 6.799 -0.729) 6.912 12.962 ( 2.377 0.761 8.609) 8.964 13.163 ( -2.444 2.933 -9.103) 9.871 13.455 ( -5.477 -3.496 1.859) 6.758 13.501 ( -7.034 -2.451 -2.243) 7.779 13.856 ( -1.859 0.606 7.953) 8.190 13.884 ( -1.377 0.548 5.076) 5.288 13.989 ( -1.807 2.649 -4.227) 5.306 14.026 ( -4.567 -0.387 -5.895) 7.468 14.748 ( 7.084 -2.053 2.220) 7.703 14.803 ( 7.847 -2.710 -0.412) 8.312 14.812 ( 6.188 -1.931 -0.636) 6.513 14.855 ( 5.858 -3.232 -2.116) 7.017 16.720 ( 12.591 6.284 1.110) 14.116 16.736 ( 11.476 6.976 -0.279) 13.432 17.229 ( -4.992 2.207 1.126) 5.573 17.260 ( -5.978 1.991 -1.434) 6.462 18.092 ( 0.695 6.446 0.782) 6.531 18.118 ( 0.486 6.673 -1.595) 6.878 18.179 ( -1.221 7.470 0.795) 7.611 18.187 ( -1.600 7.469 -0.072) 7.639 18.925 ( 1.247 9.603 0.176) 9.685 18.933 ( 2.019 8.372 -0.415) 8.622 19.041 ( -2.240 13.052 3.050) 13.590 19.106 ( -4.064 15.595 -2.568) 16.319 21.335 ( 13.837 8.783 13.511) 21.240 21.670 ( 4.490 10.061 -15.226) 18.794 21.882 ( -7.936 5.214 4.569) 10.538 21.982 ( -7.786 6.460 -3.730) 10.783 24.202 ( 24.335 -3.091 -0.783) 24.543 24.252 ( 23.191 -2.950 -5.093) 23.926 25.054 ( 4.249 1.559 3.441) 5.686 25.127 ( 2.422 0.720 -2.792) 3.766 25.219 ( -7.517 -11.622 2.479) 14.062 25.276 ( -8.039 -6.002 -2.631) 10.371 25.471 ( -7.125 2.177 2.689) 7.921 25.542 ( -11.180 3.683 -3.650) 12.324 26.743 ( 11.254 -1.933 2.441) 11.677 26.824 ( 12.766 -1.459 -4.377) 13.574 27.586 ( -19.523 -7.756 26.321) 33.676 28.070 ( -28.389 -11.007 -16.708) 34.731 ======================= Grid point 94 (35/50) ======================= q-point: ( 0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 11.175 2.746 12.455) 16.957 2.057 ( -0.874 -1.820 8.677) 8.909 2.236 ( 8.015 0.890 -15.133) 17.147 2.298 ( 0.387 1.368 -12.720) 12.799 2.488 ( 13.303 3.371 2.697) 13.986 2.590 ( 4.401 5.493 -4.112) 8.151 2.643 ( 4.412 7.709 6.910) 11.254 2.744 ( -5.470 6.348 -1.435) 8.502 2.838 ( 7.619 3.580 9.491) 12.686 2.999 ( -6.777 -4.528 10.804) 13.533 3.162 ( 5.189 4.486 -15.583) 17.026 3.270 ( -5.288 -5.905 -12.179) 14.531 3.879 ( 10.244 -1.486 5.566) 11.753 3.992 ( -2.228 -4.154 5.899) 7.551 3.999 ( 4.564 -1.267 -1.950) 5.122 4.045 ( 0.380 -2.975 3.990) 4.992 5.084 ( 2.878 4.983 2.916) 6.451 5.155 ( -2.593 2.434 -0.036) 3.556 5.203 ( -2.177 5.932 -1.343) 6.460 5.265 ( -8.540 1.873 -3.836) 9.547 5.446 ( 3.384 0.190 0.730) 3.467 5.468 ( 3.928 -0.252 -0.271) 3.945 5.528 ( -3.919 -1.824 -0.518) 4.353 5.569 ( -5.183 -1.702 -3.044) 6.247 6.149 ( 5.803 -12.851 13.118) 19.258 6.295 ( -8.960 -9.531 10.813) 16.972 6.463 ( 4.601 -7.246 -12.427) 15.103 6.543 ( -2.540 -4.284 -7.610) 9.095 6.929 ( 14.238 -3.660 -1.402) 14.767 7.057 ( 13.093 -5.390 -15.237) 20.800 7.176 ( -10.406 -4.063 3.250) 11.635 7.336 ( -14.399 -5.017 -12.811) 19.915 7.839 ( 4.264 4.006 16.393) 17.406 7.904 ( -0.326 1.587 16.503) 16.582 8.079 ( 6.721 3.067 0.168) 7.390 8.211 ( -5.331 3.980 -1.134) 6.749 8.444 ( 6.659 -1.601 11.857) 13.693 8.535 ( 2.480 -2.015 -0.035) 3.196 8.718 ( 1.949 2.200 -8.442) 8.939 8.738 ( -0.804 -1.116 -10.448) 10.539 8.924 ( -1.572 -7.707 2.099) 8.141 8.941 ( -4.067 -5.044 2.843) 7.076 8.997 ( -5.875 -8.251 -1.932) 10.311 9.014 ( -7.688 -6.133 -4.800) 10.944 9.410 ( 7.523 -10.319 6.001) 14.110 9.538 ( 3.649 -7.269 -4.680) 9.384 9.589 ( -9.722 -12.034 0.968) 15.501 9.620 ( -5.017 -5.193 -1.786) 7.438 10.229 ( 5.816 -16.154 0.546) 17.177 10.242 ( 5.259 -16.753 -0.488) 17.566 10.354 ( -5.767 -14.697 0.463) 15.795 10.357 ( -6.632 -16.367 0.276) 17.662 10.531 ( 2.699 1.832 0.617) 3.319 10.576 ( 4.391 -1.000 -2.916) 5.365 10.609 ( -4.349 3.024 0.824) 5.361 10.659 ( -3.112 -0.913 -3.089) 4.479 11.256 ( 9.181 -0.487 3.641) 9.888 11.317 ( 12.473 -0.683 -1.598) 12.593 11.465 ( -12.249 -3.917 7.293) 14.784 11.612 ( -17.805 -5.540 -5.403) 19.414 12.050 ( 0.162 0.431 3.587) 3.616 12.087 ( -4.236 1.781 3.252) 5.629 12.141 ( 1.349 4.787 -4.412) 6.649 12.172 ( -2.037 5.221 -4.066) 6.924 12.451 ( 2.250 8.825 1.939) 9.312 12.475 ( 2.072 7.425 0.385) 7.718 12.512 ( -1.333 8.574 0.175) 8.678 12.536 ( -1.229 7.549 -1.336) 7.764 13.087 ( 9.768 -0.955 4.196) 10.674 13.181 ( 4.777 1.369 -4.042) 6.406 13.298 ( -10.788 -2.740 1.569) 11.240 13.327 ( -9.306 -1.071 -0.854) 9.406 13.848 ( 0.543 1.360 5.567) 5.756 13.863 ( -0.907 0.937 4.916) 5.086 13.964 ( -0.602 2.772 -4.319) 5.167 13.972 ( -1.367 2.396 -4.212) 5.035 14.859 ( 4.180 -2.551 1.311) 5.069 14.893 ( 1.105 -3.030 0.888) 3.345 14.901 ( 3.229 -2.230 -2.207) 4.502 14.924 ( 1.137 -2.799 -1.599) 3.418 16.944 ( 9.991 5.404 0.275) 11.362 16.947 ( 10.606 4.227 0.037) 11.417 17.111 ( -7.405 3.603 0.669) 8.263 17.126 ( -8.027 2.726 -0.637) 8.502 18.111 ( 1.420 7.557 0.794) 7.730 18.130 ( 0.720 8.080 -0.656) 8.139 18.148 ( -1.619 7.902 0.181) 8.068 18.158 ( -1.414 8.148 -0.389) 8.279 18.959 ( 2.081 9.768 0.927) 10.031 18.980 ( 2.728 9.912 -0.806) 10.312 19.000 ( -2.099 10.955 1.674) 11.279 19.037 ( -3.221 12.347 -1.475) 12.846 21.552 ( 9.580 7.067 8.771) 14.787 21.723 ( -8.133 6.227 5.526) 11.638 21.751 ( 3.925 8.074 -7.829) 11.912 21.848 ( -6.022 7.138 -4.741) 10.473 24.647 ( 21.016 -6.040 -0.696) 21.878 24.667 ( 19.184 -6.917 -2.292) 20.521 24.992 ( -12.606 -9.517 -1.430) 15.860 25.006 ( -13.938 -6.392 -2.514) 15.539 25.188 ( 5.735 2.260 2.948) 6.833 25.245 ( 4.178 2.745 -2.200) 5.462 25.335 ( -8.276 2.570 0.599) 8.686 25.350 ( -6.991 3.047 -0.503) 7.642 26.968 ( 12.706 -2.643 7.365) 14.922 27.132 ( 18.661 -4.205 -6.145) 20.092 27.245 ( -15.509 -4.502 15.090) 22.102 27.557 ( -24.602 -6.961 -11.644) 28.095 ======================= Grid point 99 (36/50) ======================= q-point: ( 0.00 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 0.000 27.444 5.682) 28.026 1.318 ( 0.000 29.615 15.789) 33.562 1.490 ( 0.000 19.889 -12.314) 23.393 1.747 ( 0.000 26.960 -19.418) 33.225 2.033 ( 0.000 11.650 6.591) 13.385 2.181 ( 0.000 35.920 26.301) 44.519 2.206 ( 0.000 8.781 -10.441) 13.642 2.612 ( 0.000 17.481 -7.384) 18.977 2.839 ( 0.000 22.549 0.199) 22.550 2.997 ( 0.000 9.159 22.892) 24.656 3.291 ( 0.000 20.562 -30.491) 36.776 3.351 ( 0.000 2.048 -9.451) 9.671 3.795 ( 0.000 -1.215 5.836) 5.961 3.939 ( 0.000 8.063 -4.544) 9.256 4.054 ( 0.000 -2.507 7.881) 8.270 4.161 ( 0.000 1.117 -0.125) 1.124 4.626 ( 0.000 -6.094 4.951) 7.852 4.699 ( 0.000 -7.867 9.966) 12.697 4.813 ( 0.000 -4.508 -14.827) 15.497 4.916 ( 0.000 -12.670 11.197) 16.908 5.032 ( 0.000 -5.448 -15.322) 16.262 5.237 ( 0.000 -8.437 -14.968) 17.182 5.658 ( 0.000 -12.726 12.118) 17.573 5.974 ( 0.000 -13.826 -13.807) 19.539 6.021 ( 0.000 -26.495 10.386) 28.458 6.204 ( 0.000 -25.163 -0.761) 25.175 6.525 ( 0.000 -14.167 13.592) 19.633 6.640 ( 0.000 -10.917 16.756) 19.999 6.817 ( 0.000 -18.426 -9.815) 20.877 6.899 ( 0.000 -14.721 -5.406) 15.682 7.130 ( 0.000 -16.657 6.634) 17.929 7.376 ( 0.000 -10.568 -14.752) 18.146 7.569 ( 0.000 -4.311 2.969) 5.234 7.597 ( 0.000 -9.048 -0.062) 9.048 7.979 ( 0.000 0.608 12.345) 12.360 8.008 ( 0.000 -10.884 -0.424) 10.892 8.172 ( 0.000 7.714 -4.587) 8.974 8.223 ( 0.000 -3.596 -16.548) 16.934 8.449 ( 0.000 2.182 3.542) 4.160 8.642 ( 0.000 3.257 -9.362) 9.912 8.834 ( 0.000 3.466 14.793) 15.194 8.998 ( 0.000 -1.708 9.191) 9.348 9.128 ( 0.000 -0.289 -4.779) 4.787 9.168 ( 0.000 -6.355 -6.614) 9.173 9.251 ( 0.000 -3.745 8.789) 9.553 9.454 ( 0.000 -8.276 -3.332) 8.921 9.638 ( 0.000 -25.122 1.736) 25.182 9.670 ( 0.000 -28.003 -0.470) 28.007 9.798 ( 0.000 1.607 7.930) 8.091 10.078 ( 0.000 -0.823 -16.114) 16.135 10.240 ( 0.000 -8.768 1.088) 8.835 10.269 ( 0.000 -7.063 -1.396) 7.200 10.660 ( 0.000 -1.315 2.549) 2.868 10.730 ( 0.000 0.192 -3.510) 3.515 10.879 ( 0.000 -4.341 10.342) 11.216 11.078 ( 0.000 -4.656 -7.405) 8.747 11.145 ( 0.000 4.351 0.558) 4.387 11.158 ( 0.000 4.818 -0.506) 4.844 11.824 ( 0.000 -8.351 7.284) 11.082 11.948 ( 0.000 -2.020 -3.141) 3.734 12.254 ( 0.000 0.395 11.022) 11.029 12.499 ( 0.000 -1.236 -10.876) 10.946 12.518 ( 0.000 0.014 1.894) 1.894 12.556 ( 0.000 2.479 -1.137) 2.728 12.691 ( 0.000 9.127 6.860) 11.417 12.843 ( 0.000 7.984 -5.913) 9.935 12.936 ( 0.000 -4.681 7.235) 8.617 13.054 ( 0.000 -4.184 -3.222) 5.281 13.394 ( 0.000 1.409 1.779) 2.269 13.428 ( 0.000 2.522 6.884) 7.332 13.438 ( 0.000 2.528 -1.973) 3.206 13.574 ( 0.000 2.363 -4.790) 5.341 13.771 ( 0.000 10.506 1.083) 10.562 13.833 ( 0.000 4.601 -4.626) 6.524 14.146 ( 0.000 1.407 4.999) 5.194 14.196 ( 0.000 -9.119 1.689) 9.274 14.245 ( 0.000 0.573 -3.930) 3.972 14.256 ( 0.000 -6.671 -3.916) 7.736 14.485 ( 0.000 -2.813 5.806) 6.452 14.592 ( 0.000 -1.464 -3.899) 4.165 16.484 ( 0.000 17.553 4.026) 18.009 16.568 ( 0.000 17.290 -3.112) 17.568 17.483 ( 0.000 9.483 4.972) 10.707 17.615 ( 0.000 10.271 -6.210) 12.003 18.008 ( 0.000 -2.171 1.693) 2.753 18.054 ( 0.000 -1.019 -2.407) 2.614 18.343 ( 0.000 5.648 2.461) 6.161 18.391 ( 0.000 6.474 -1.720) 6.699 19.083 ( 0.000 9.801 3.373) 10.365 19.177 ( 0.000 9.756 -4.850) 10.895 19.534 ( 0.000 -3.302 1.052) 3.465 19.558 ( 0.000 -2.898 -1.018) 3.072 21.023 ( 0.000 44.426 32.525) 55.060 22.083 ( 0.000 34.122 -67.245) 75.407 22.175 ( 0.000 1.776 8.889) 9.065 22.427 ( 0.000 6.001 -13.660) 14.920 23.315 ( 0.000 7.725 13.863) 15.870 23.578 ( 0.000 11.148 -9.655) 14.747 24.927 ( 0.000 -24.655 26.310) 36.057 25.040 ( 0.000 8.022 5.943) 9.983 25.177 ( 0.000 10.723 -5.841) 12.210 25.220 ( 0.000 -15.644 -6.066) 16.779 25.922 ( 0.000 -5.562 16.625) 17.531 26.201 ( 0.000 10.349 1.393) 10.442 26.229 ( 0.000 9.675 -0.986) 9.725 26.350 ( 0.000 -7.983 -22.316) 23.700 27.996 ( 0.000 -29.373 39.213) 48.994 28.635 ( 0.000 -34.284 -19.418) 39.401 ======================= Grid point 100 (37/50) ======================= q-point: ( 0.11 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 4.807 30.766 13.155) 33.804 1.568 ( 12.077 20.963 12.773) 27.358 1.655 ( 12.411 19.269 -15.815) 27.847 1.884 ( 14.966 22.781 -12.536) 30.002 2.078 ( 5.739 9.754 1.913) 11.477 2.170 ( 6.532 17.815 -3.653) 19.323 2.404 ( 13.390 21.169 12.456) 27.974 2.670 ( 6.167 17.774 0.712) 18.827 2.819 ( -1.284 16.874 0.943) 16.950 2.974 ( -2.180 12.771 13.353) 18.605 3.311 ( 0.769 16.227 -19.398) 25.302 3.327 ( -1.791 10.953 -14.431) 18.205 3.780 ( -2.431 0.032 7.601) 7.980 3.890 ( -3.564 6.821 0.810) 7.738 4.060 ( -0.117 -3.805 4.300) 5.743 4.131 ( -2.688 -1.101 -1.066) 3.094 4.668 ( 4.987 -3.249 8.075) 10.032 4.714 ( 4.009 -12.115 2.649) 13.033 4.829 ( 3.930 -4.016 -9.811) 11.306 4.963 ( -2.059 -7.776 -11.221) 13.807 5.117 ( 15.460 -7.966 6.693) 18.635 5.400 ( 12.202 -6.353 -14.029) 19.648 5.705 ( 1.132 -16.287 9.801) 19.042 5.953 ( -2.144 -18.480 7.526) 20.068 5.999 ( -4.289 -19.916 -10.179) 22.774 6.112 ( -2.892 -15.458 0.675) 15.741 6.364 ( -11.752 -11.453 7.425) 18.012 6.516 ( -12.829 -10.368 -1.489) 16.562 6.847 ( 2.607 -9.281 11.172) 14.756 6.937 ( -4.064 -10.726 5.513) 12.726 7.163 ( 6.454 -19.952 -2.649) 21.136 7.309 ( -1.291 -12.824 -14.897) 19.699 7.613 ( -0.473 -9.451 -0.938) 9.509 7.675 ( 7.583 -6.115 -5.417) 11.146 7.953 ( -2.290 1.177 10.350) 10.666 8.093 ( 4.973 -8.478 1.779) 9.988 8.153 ( -2.939 -7.496 -1.456) 8.182 8.185 ( 3.055 2.562 -2.733) 4.834 8.492 ( 0.581 0.378 1.012) 1.227 8.682 ( 4.945 2.111 -9.638) 11.037 8.866 ( 0.431 -4.756 10.813) 11.821 8.940 ( -4.353 -1.697 9.287) 10.396 9.028 ( -4.684 -1.811 -0.932) 5.107 9.168 ( -1.460 -2.482 -9.827) 10.240 9.304 ( 2.342 -5.840 5.373) 8.274 9.469 ( 0.513 -9.316 -4.571) 10.390 9.597 ( -3.842 -16.932 2.347) 17.521 9.623 ( -2.016 -25.801 -0.542) 25.886 9.846 ( 2.907 -3.225 6.828) 8.091 10.064 ( -1.932 -0.000 -11.559) 11.719 10.225 ( -1.780 -11.522 -0.359) 11.664 10.244 ( -3.037 -9.226 -1.286) 9.798 10.645 ( -1.474 -0.219 1.974) 2.473 10.695 ( -3.420 0.665 -1.771) 3.908 10.832 ( -3.964 -2.521 6.707) 8.188 10.984 ( -7.957 -2.320 -6.128) 10.307 11.147 ( 0.101 4.763 1.220) 4.918 11.167 ( 0.479 5.093 -0.490) 5.139 11.808 ( -2.057 -10.373 8.534) 13.589 11.953 ( 0.536 -3.194 -4.221) 5.320 12.217 ( -3.501 0.462 8.684) 9.375 12.392 ( -6.708 -1.411 -5.773) 8.962 12.525 ( -2.158 2.090 0.323) 3.022 12.556 ( -3.352 -7.509 -2.522) 8.601 12.657 ( -2.399 11.366 4.813) 12.574 12.776 ( -5.886 10.602 -4.802) 13.042 12.850 ( -6.480 3.227 5.531) 9.110 12.936 ( -8.542 3.952 -1.893) 9.601 13.253 ( -9.895 3.971 6.375) 12.423 13.380 ( -1.987 1.490 -2.907) 3.823 13.501 ( 0.000 0.895 0.225) 0.923 13.558 ( -1.518 -0.675 -5.037) 5.304 13.857 ( 2.029 2.346 3.545) 4.711 13.954 ( 11.546 3.975 -5.330) 13.324 14.038 ( -6.661 -2.425 4.191) 8.235 14.150 ( -4.445 -0.303 -5.757) 7.279 14.286 ( 7.369 -3.949 5.912) 10.240 14.389 ( 8.679 -2.710 -2.900) 9.543 14.526 ( 4.153 -2.278 4.298) 6.396 14.623 ( 3.095 -0.640 -3.852) 4.983 16.553 ( 6.892 17.024 3.412) 18.681 16.626 ( 5.833 16.954 -2.770) 18.142 17.462 ( -2.012 9.256 4.353) 10.425 17.570 ( -4.110 9.364 -4.816) 11.303 18.061 ( 4.568 -0.784 1.108) 4.765 18.099 ( 4.052 0.163 -2.217) 4.621 18.345 ( 0.135 5.902 2.269) 6.325 18.388 ( -0.340 6.639 -1.524) 6.820 19.085 ( 0.388 9.923 2.715) 10.295 19.169 ( -0.733 10.060 -4.829) 11.183 19.485 ( -5.443 2.550 2.443) 6.488 19.518 ( -2.475 0.134 -0.753) 2.590 21.151 ( 11.550 35.331 28.523) 46.854 22.027 ( -3.871 25.740 -44.383) 51.453 22.185 ( -0.438 6.976 0.241) 6.994 22.398 ( -3.226 7.373 -12.239) 14.647 23.433 ( 11.579 4.923 8.799) 15.353 23.642 ( 7.014 8.518 -7.740) 13.478 24.913 ( -0.997 -20.038 18.443) 27.252 25.066 ( 1.631 2.472 6.398) 7.050 25.150 ( -1.567 0.074 -4.459) 4.727 25.245 ( 1.558 -4.036 -5.506) 7.002 25.814 ( -8.109 -0.601 11.781) 14.315 26.061 ( -11.520 3.332 -8.611) 14.763 26.324 ( 9.459 5.265 3.789) 11.469 26.480 ( 8.049 -1.398 -12.454) 14.894 27.894 ( -9.915 -24.978 36.362) 45.215 28.506 ( -12.728 -30.952 -19.361) 38.663 ======================= Grid point 101 (38/50) ======================= q-point: ( 0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 17.635 21.960 12.002) 30.615 1.721 ( 6.271 18.409 10.938) 22.313 1.885 ( 11.987 19.773 -12.549) 26.309 2.144 ( 8.324 9.949 -15.392) 20.129 2.318 ( 17.671 10.357 2.337) 20.616 2.429 ( 17.284 9.965 -4.743) 20.507 2.663 ( 12.417 14.759 9.488) 21.495 2.764 ( -2.721 8.407 1.414) 8.949 2.873 ( 8.805 12.536 9.459) 18.004 2.948 ( 1.351 18.149 0.927) 18.222 3.244 ( -3.229 16.641 -9.079) 19.229 3.353 ( 1.414 14.756 -14.527) 20.755 3.710 ( -2.484 7.133 8.392) 11.291 3.878 ( 2.237 0.351 3.610) 4.261 4.013 ( -3.527 -0.251 -0.920) 3.653 4.076 ( -3.276 -3.168 2.886) 5.395 4.828 ( 10.813 -3.923 3.762) 12.102 4.878 ( 11.033 -7.905 0.791) 13.596 4.970 ( 9.580 -6.390 -5.795) 12.892 4.994 ( 6.319 -7.621 -7.066) 12.163 5.422 ( 11.896 -10.250 4.101) 16.230 5.565 ( -3.334 -11.766 -2.228) 12.431 5.602 ( -2.154 -7.868 3.743) 8.975 5.812 ( -6.522 -10.008 -9.117) 15.027 6.017 ( -4.278 -7.757 16.639) 18.850 6.108 ( 6.046 -9.884 2.064) 11.769 6.208 ( -10.423 -8.673 -5.985) 14.822 6.316 ( 3.708 -8.419 -10.434) 13.910 6.790 ( -8.297 -8.206 2.032) 11.845 6.804 ( -8.212 -1.113 5.114) 9.737 7.241 ( 4.091 -15.299 -0.690) 15.851 7.457 ( 8.109 -16.107 -13.228) 22.365 7.555 ( -2.334 -7.294 5.722) 9.560 7.786 ( 3.515 -7.255 -12.160) 14.589 7.956 ( 3.829 -4.097 12.156) 13.387 8.047 ( -5.206 -5.840 2.861) 8.330 8.167 ( 3.302 -3.023 11.407) 12.254 8.310 ( 4.214 -14.125 -8.839) 17.187 8.514 ( 3.997 -4.011 9.282) 10.873 8.712 ( -4.758 1.983 0.914) 5.235 8.826 ( -2.042 -10.842 0.886) 11.069 8.874 ( -0.908 -12.596 0.548) 12.641 9.019 ( 0.158 -0.559 -0.568) 0.813 9.102 ( -4.970 -7.029 -5.767) 10.361 9.321 ( -0.112 -4.349 -0.802) 4.423 9.421 ( -4.923 -10.095 -6.555) 13.004 9.555 ( -0.659 -15.854 4.406) 16.468 9.618 ( 0.778 -14.333 -1.903) 14.479 9.866 ( -1.452 -3.792 5.822) 7.099 9.978 ( -7.062 -0.647 -3.533) 7.923 10.140 ( -7.187 -15.209 -0.143) 16.822 10.171 ( -3.793 -16.172 -3.421) 16.960 10.601 ( -2.968 2.547 0.563) 3.951 10.622 ( -3.346 1.631 -0.751) 3.797 10.771 ( -1.717 1.462 1.457) 2.685 10.838 ( -5.717 0.348 -3.683) 6.810 11.157 ( 1.077 5.299 2.003) 5.766 11.182 ( 1.259 6.226 0.080) 6.352 11.725 ( -6.928 -11.949 10.559) 17.386 11.941 ( -3.773 -10.097 -8.022) 13.436 12.139 ( -4.415 -0.425 4.513) 6.328 12.244 ( -7.728 -1.501 -5.113) 9.388 12.409 ( -7.652 0.073 2.009) 7.912 12.455 ( -6.554 -0.149 -2.036) 6.864 12.622 ( -1.385 10.273 3.803) 11.041 12.683 ( -2.991 11.484 -2.079) 12.048 12.760 ( -2.384 10.872 1.712) 11.261 12.805 ( -4.508 11.123 -1.793) 12.135 13.072 ( -7.836 3.285 10.415) 13.441 13.311 ( -4.904 2.482 -9.843) 11.274 13.459 ( -3.496 -2.548 1.690) 4.644 13.527 ( -2.567 -2.916 -4.601) 6.021 13.885 ( 0.498 0.875 8.565) 8.624 13.930 ( -3.945 -1.301 6.453) 7.675 14.053 ( 0.229 -0.492 -6.836) 6.857 14.083 ( -2.474 1.631 -6.907) 7.516 14.511 ( 13.490 -1.771 4.256) 14.256 14.566 ( 8.857 -1.000 2.222) 9.186 14.637 ( 7.065 -3.134 -0.723) 7.763 14.702 ( 4.863 -0.157 -3.728) 6.130 16.725 ( 10.266 15.380 2.283) 18.631 16.775 ( 9.132 15.728 -2.009) 18.298 17.414 ( -2.866 8.906 2.701) 9.738 17.475 ( -5.465 8.309 -2.513) 10.257 18.151 ( 4.352 2.074 0.922) 4.909 18.185 ( 4.435 2.929 -2.171) 5.741 18.348 ( 0.110 6.533 1.729) 6.758 18.378 ( -0.749 7.058 -0.995) 7.167 19.102 ( 1.464 10.140 1.421) 10.343 19.155 ( -0.435 10.759 -3.712) 11.390 19.380 ( -4.806 8.331 4.792) 10.746 19.457 ( -3.885 5.422 -2.301) 7.056 21.394 ( 12.364 22.933 21.157) 33.562 21.970 ( -1.803 19.345 -25.869) 32.353 22.144 ( -3.694 9.050 2.441) 10.075 22.305 ( -6.116 9.952 -8.366) 14.368 23.726 ( 17.963 -0.942 3.428) 18.311 23.854 ( 14.634 2.201 -5.192) 15.683 24.893 ( -1.298 -18.164 9.650) 20.609 25.059 ( -2.567 -8.587 -3.732) 9.708 25.148 ( 1.362 2.867 4.516) 5.520 25.268 ( 0.977 2.717 -4.780) 5.585 25.661 ( -7.531 1.957 7.457) 10.778 25.834 ( -11.789 2.931 -7.529) 14.292 26.513 ( 9.988 1.653 3.361) 10.667 26.627 ( 7.376 -0.550 -7.805) 10.753 27.654 ( -14.095 -17.424 29.210) 36.817 28.181 ( -20.101 -23.849 -17.881) 35.952 ======================= Grid point 102 (39/50) ======================= q-point: ( 0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 13.934 10.353 11.986) 21.095 1.891 ( 14.891 16.145 5.949) 22.755 2.132 ( 13.593 14.984 -9.221) 22.233 2.272 ( 5.450 6.084 -18.555) 20.273 2.570 ( 0.248 5.546 4.743) 7.302 2.653 ( 6.753 9.483 1.468) 11.733 2.787 ( 11.897 11.538 5.913) 17.596 2.814 ( -0.242 6.012 -7.754) 9.815 2.925 ( 4.451 10.376 5.951) 12.763 3.032 ( 0.626 9.006 7.227) 11.564 3.230 ( 0.642 15.002 -8.699) 17.353 3.376 ( 0.943 14.091 -12.319) 18.740 3.763 ( 7.291 8.574 8.042) 13.833 3.935 ( 2.423 -1.779 6.272) 6.955 3.969 ( -1.220 0.656 -0.872) 1.637 4.020 ( -1.479 0.971 2.783) 3.298 4.982 ( 3.854 -8.135 4.266) 9.961 5.080 ( 9.159 -5.355 -1.197) 10.677 5.148 ( 8.780 -5.579 -3.794) 11.073 5.192 ( 11.258 -6.715 -4.535) 13.871 5.429 ( -2.162 -2.962 1.164) 3.847 5.460 ( -2.520 -4.140 1.072) 4.964 5.613 ( -5.560 -4.688 7.769) 10.641 5.745 ( -6.223 6.927 -2.876) 9.746 5.884 ( -2.322 -3.679 9.087) 10.075 6.102 ( 5.444 -9.697 -7.992) 13.694 6.346 ( 8.903 -9.484 0.436) 13.016 6.454 ( 1.750 -8.638 -7.196) 11.378 6.571 ( -4.461 -1.690 -0.034) 4.771 6.730 ( 0.916 -9.499 -9.162) 13.229 7.232 ( -6.302 -6.292 0.801) 8.941 7.418 ( -7.540 -9.827 -10.863) 16.475 7.650 ( 7.737 -12.173 7.857) 16.424 7.855 ( 4.543 -3.312 -0.159) 5.625 7.998 ( 0.518 -7.491 4.821) 8.923 8.129 ( 12.853 -9.673 6.040) 17.183 8.224 ( 3.432 -5.235 14.003) 15.338 8.344 ( 0.426 -19.365 -6.034) 20.288 8.577 ( -1.094 -7.233 10.396) 12.712 8.621 ( -1.601 -3.223 -3.223) 4.831 8.756 ( -3.934 -14.769 2.497) 15.486 8.869 ( -2.468 -10.831 -7.644) 13.484 8.961 ( -5.196 -9.865 1.475) 11.246 8.988 ( -7.426 -2.842 -6.111) 10.028 9.286 ( -3.007 -5.374 -1.292) 6.292 9.377 ( 1.057 -4.434 -6.583) 8.007 9.520 ( -3.865 -9.185 4.872) 11.093 9.597 ( -4.489 -8.274 -2.584) 9.761 9.809 ( -2.060 -11.173 2.347) 11.601 9.845 ( -4.786 -8.516 -0.964) 9.816 10.006 ( -6.274 -21.295 2.791) 22.375 10.078 ( -6.053 -18.405 -3.075) 19.618 10.573 ( 0.729 4.313 -1.050) 4.499 10.584 ( 0.007 3.994 -1.560) 4.288 10.752 ( -1.099 3.686 -0.246) 3.854 10.776 ( -1.854 3.686 -1.757) 4.485 11.187 ( 2.074 3.416 2.760) 4.857 11.223 ( 3.359 4.889 -0.249) 5.937 11.558 ( -9.487 -8.063 8.982) 15.352 11.757 ( -13.140 -11.143 -8.086) 19.032 12.062 ( -2.746 -0.689 4.919) 5.675 12.177 ( -0.671 1.690 -3.433) 3.885 12.261 ( -8.609 0.590 -1.528) 8.763 12.316 ( -5.934 1.997 -4.397) 7.651 12.613 ( 0.591 9.074 4.548) 10.167 12.663 ( 0.421 10.520 0.018) 10.528 12.744 ( 0.104 11.910 0.473) 11.919 12.757 ( -1.461 10.912 -0.402) 11.017 12.993 ( 0.437 2.050 9.698) 9.922 13.220 ( -3.528 2.289 -10.062) 10.906 13.373 ( -5.634 -3.963 2.285) 7.257 13.438 ( -6.483 -3.178 -3.529) 8.036 13.880 ( -0.363 1.531 8.664) 8.806 13.891 ( -0.732 -0.009 7.044) 7.082 14.040 ( -0.736 1.921 -5.361) 5.742 14.052 ( -0.977 2.926 -6.740) 7.413 14.699 ( 6.447 -2.355 2.983) 7.484 14.738 ( 7.874 -2.331 2.049) 8.464 14.766 ( 5.534 -3.084 -2.613) 6.853 14.800 ( 4.763 -1.540 -2.758) 5.715 16.925 ( 10.032 12.871 1.444) 16.383 16.957 ( 9.392 13.778 -1.353) 16.730 17.349 ( -3.961 8.924 0.762) 9.793 17.364 ( -6.030 8.022 -0.523) 10.050 18.224 ( 3.290 5.081 1.078) 6.149 18.259 ( 3.152 5.759 -2.084) 6.888 18.347 ( -0.300 7.247 0.847) 7.302 18.358 ( -1.244 7.545 -0.304) 7.653 19.143 ( 2.735 10.251 0.339) 10.615 19.160 ( 1.025 11.058 -1.460) 11.201 19.303 ( -3.429 10.042 3.943) 11.321 19.374 ( -4.549 8.659 -2.448) 10.083 21.607 ( 9.780 16.560 14.376) 24.012 21.957 ( 0.295 15.452 -13.403) 20.457 22.053 ( -5.510 11.545 2.679) 13.070 22.179 ( -6.479 12.085 -5.669) 14.838 24.092 ( 19.342 -7.110 1.977) 20.702 24.172 ( 17.411 -4.662 -2.846) 18.248 24.848 ( -3.878 -17.439 3.499) 18.204 24.975 ( -6.354 -13.504 -6.597) 16.318 25.189 ( 2.990 5.478 5.375) 8.236 25.291 ( 1.628 5.870 -3.746) 7.151 25.524 ( -6.727 2.933 4.213) 8.462 25.616 ( -10.614 3.711 -3.975) 11.926 26.708 ( 10.130 -0.977 2.381) 10.452 26.782 ( 9.634 -2.218 -4.328) 10.792 27.377 ( -14.285 -11.476 20.451) 27.459 27.769 ( -21.894 -16.728 -14.173) 30.985 ======================= Grid point 103 (40/50) ======================= q-point: ( 0.44 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( 8.968 9.590 8.738) 15.771 2.127 ( 2.351 9.182 6.557) 11.525 2.340 ( 5.853 8.770 -16.256) 19.376 2.374 ( 3.851 7.610 -15.693) 17.861 2.552 ( 6.285 3.732 6.562) 9.823 2.697 ( -1.146 4.589 4.400) 6.461 2.794 ( -3.011 1.555 -1.755) 3.817 2.894 ( -6.840 6.926 0.281) 9.738 3.017 ( 6.521 9.709 9.275) 14.927 3.054 ( 4.129 16.208 4.343) 17.280 3.263 ( 4.067 12.731 -8.796) 16.000 3.366 ( -3.384 13.576 -13.881) 19.709 3.882 ( 3.587 2.376 6.579) 7.861 3.923 ( -1.800 -1.650 8.730) 9.065 3.985 ( 1.793 -0.725 1.942) 2.741 4.012 ( -0.680 1.144 0.184) 1.343 5.068 ( 7.251 -3.987 4.567) 9.452 5.198 ( 4.757 -5.769 -5.999) 9.586 5.242 ( -5.112 1.462 2.097) 5.715 5.303 ( -0.832 -3.013 -3.107) 4.407 5.437 ( 3.785 1.167 2.210) 4.536 5.488 ( 4.871 1.009 -0.546) 5.004 5.524 ( -2.102 4.244 4.968) 6.864 5.576 ( -6.110 3.427 2.714) 7.513 5.965 ( 7.243 -3.455 9.129) 12.154 6.156 ( -9.100 -3.253 3.745) 10.364 6.291 ( 2.765 -8.187 -11.493) 14.379 6.397 ( -4.713 -8.355 -9.832) 13.737 6.766 ( 13.615 -9.943 -0.973) 16.887 6.875 ( 9.474 -11.640 -4.929) 15.797 7.069 ( -7.478 -5.841 -8.686) 12.864 7.202 ( -13.412 -8.248 -15.230) 21.906 7.810 ( 7.930 -9.058 15.395) 19.543 7.914 ( -1.253 -4.304 17.347) 17.917 8.075 ( 7.263 -8.536 -1.339) 11.288 8.201 ( -4.424 -10.034 3.266) 11.442 8.355 ( 7.145 -10.230 12.520) 17.676 8.447 ( 6.148 -9.095 -1.177) 11.041 8.566 ( 2.617 -13.381 6.251) 14.999 8.600 ( 2.568 -12.378 -3.086) 13.012 8.683 ( -3.942 -11.070 -0.903) 11.785 8.776 ( -8.873 -13.670 -4.978) 17.040 8.807 ( -5.089 -6.947 -5.594) 10.269 8.850 ( -7.622 1.705 -8.195) 11.321 9.282 ( 3.274 -2.968 4.441) 6.265 9.381 ( -4.774 -4.277 2.855) 7.017 9.437 ( 0.348 -5.449 -5.516) 7.762 9.495 ( -4.512 -8.090 -4.706) 10.390 9.807 ( 2.290 -18.120 2.248) 18.402 9.847 ( 3.374 -17.247 -0.716) 17.588 9.893 ( -5.267 -22.066 2.795) 22.857 9.951 ( -6.477 -19.187 -2.003) 20.350 10.622 ( 3.860 5.517 -0.853) 6.787 10.631 ( 4.392 4.568 -1.523) 6.517 10.706 ( -3.770 5.356 -0.628) 6.580 10.723 ( -4.005 4.880 -1.802) 6.565 11.251 ( 5.011 -0.035 4.496) 6.732 11.324 ( 6.581 1.082 -0.865) 6.725 11.388 ( -7.092 -3.263 5.079) 9.314 11.517 ( -11.288 -3.536 -4.992) 12.839 12.039 ( 0.582 -1.088 5.495) 5.631 12.097 ( -5.594 -0.544 4.374) 7.122 12.197 ( 0.917 1.008 -8.721) 8.827 12.233 ( -2.935 1.358 -8.060) 8.684 12.642 ( 2.203 8.563 4.794) 10.058 12.676 ( -0.206 9.498 3.479) 10.117 12.725 ( -0.573 10.129 -0.970) 10.191 12.742 ( -1.011 10.977 -0.949) 11.064 13.079 ( 7.319 0.318 5.286) 9.034 13.207 ( 2.025 1.102 -5.488) 5.953 13.238 ( -7.701 -2.442 2.315) 8.404 13.305 ( -6.582 -0.912 -3.008) 7.294 13.881 ( 0.186 1.509 7.726) 7.874 13.883 ( -0.155 0.920 7.282) 7.341 14.033 ( 0.012 3.510 -5.375) 6.420 14.038 ( -0.513 3.674 -5.957) 7.017 14.797 ( 3.589 -3.089 1.746) 5.047 14.823 ( 1.252 -3.366 1.094) 3.754 14.846 ( 2.546 -2.727 -2.290) 4.378 14.860 ( 1.180 -2.808 -1.914) 3.597 17.100 ( 8.184 10.320 1.086) 13.216 17.125 ( 7.903 11.615 -1.055) 14.088 17.243 ( -6.734 8.646 0.666) 10.979 17.257 ( -5.761 9.809 -0.569) 11.390 18.280 ( 2.567 7.082 1.051) 7.606 18.307 ( 1.680 7.450 -1.155) 7.724 18.326 ( -1.629 7.694 0.285) 7.870 18.338 ( -1.040 7.786 -0.566) 7.876 19.192 ( 2.281 10.763 0.575) 11.017 19.207 ( 3.669 10.233 -0.503) 10.882 19.243 ( -2.782 10.534 2.098) 11.095 19.287 ( -4.407 9.912 -1.628) 10.969 21.776 ( 8.013 13.974 9.467) 18.684 21.918 ( -6.457 12.074 6.356) 15.095 22.000 ( 2.106 15.200 -9.190) 17.887 22.069 ( -4.807 13.654 -6.003) 15.670 24.432 ( 14.656 -13.264 3.530) 20.080 24.481 ( 12.734 -11.455 1.969) 17.241 24.739 ( -6.311 -13.529 -3.976) 15.449 24.810 ( -10.296 -11.727 -7.961) 17.519 25.270 ( 5.543 4.971 4.023) 8.463 25.340 ( 3.618 5.924 -2.286) 7.308 25.396 ( -6.875 3.490 2.536) 8.116 25.440 ( -7.155 5.229 -1.373) 8.967 26.899 ( 10.168 -3.630 5.487) 12.111 27.021 ( 14.356 -5.959 -4.088) 16.073 27.120 ( -11.493 -7.043 11.060) 17.436 27.364 ( -19.690 -10.743 -9.441) 24.336 ======================= Grid point 108 (41/50) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 0.000 26.678 1.018) 26.698 1.893 ( 0.000 25.033 12.645) 28.046 1.946 ( 0.000 22.808 -5.277) 23.410 2.257 ( 0.000 19.992 -16.555) 25.956 2.327 ( 0.000 15.378 -0.554) 15.388 2.397 ( 0.000 10.201 -9.013) 13.612 2.791 ( 0.000 10.558 3.832) 11.232 3.018 ( 0.000 18.750 -8.069) 20.412 3.210 ( 0.000 10.136 17.452) 20.182 3.217 ( 0.000 12.458 13.951) 18.704 3.358 ( 0.000 -2.080 2.852) 3.530 3.629 ( 0.000 4.597 -11.112) 12.025 3.758 ( 0.000 0.714 9.809) 9.835 3.966 ( 0.000 10.707 -11.489) 15.704 4.337 ( 0.000 20.138 3.829) 20.499 4.355 ( 0.000 -14.836 6.337) 16.133 4.378 ( 0.000 22.500 -1.361) 22.541 4.635 ( 0.000 -13.400 15.867) 20.768 4.641 ( 0.000 -1.622 2.374) 2.875 4.740 ( 0.000 -1.269 -11.630) 11.699 4.972 ( 0.000 -0.037 -13.513) 13.513 5.055 ( 0.000 -7.668 -13.195) 15.261 5.356 ( 0.000 -15.353 2.697) 15.588 5.420 ( 0.000 -28.460 9.284) 29.936 5.622 ( 0.000 -17.906 -13.650) 22.516 5.648 ( 0.000 -26.706 -9.608) 28.382 6.133 ( 0.000 -24.238 9.543) 26.049 6.276 ( 0.000 -29.433 -6.665) 30.179 6.502 ( 0.000 -1.915 17.272) 17.378 6.726 ( 0.000 0.277 -2.668) 2.682 6.856 ( 0.000 -10.075 17.827) 20.477 7.235 ( 0.000 -4.334 -16.799) 17.349 7.396 ( 0.000 -5.838 0.435) 5.854 7.477 ( 0.000 -4.567 -8.446) 9.601 7.931 ( 0.000 3.218 10.139) 10.637 7.946 ( 0.000 -4.342 15.140) 15.750 8.175 ( 0.000 -0.610 -11.829) 11.844 8.264 ( 0.000 -2.946 -13.354) 13.675 8.505 ( 0.000 0.737 9.952) 9.980 8.693 ( 0.000 -2.324 -4.360) 4.941 8.791 ( 0.000 -6.599 17.281) 18.498 8.835 ( 0.000 -14.575 1.735) 14.677 8.937 ( 0.000 -22.503 -3.774) 22.818 9.113 ( 0.000 -12.726 1.191) 12.782 9.162 ( 0.000 1.649 8.097) 8.263 9.198 ( 0.000 -7.552 -3.406) 8.285 9.202 ( 0.000 -3.215 -17.628) 17.919 9.325 ( 0.000 -3.251 -3.176) 4.544 9.867 ( 0.000 4.725 9.455) 10.570 10.090 ( 0.000 2.191 -11.228) 11.439 10.098 ( 0.000 -4.352 4.901) 6.554 10.189 ( 0.000 -1.015 -3.109) 3.270 10.657 ( 0.000 0.645 3.490) 3.549 10.754 ( 0.000 1.893 -4.841) 5.198 10.786 ( 0.000 -4.121 9.006) 9.904 10.978 ( 0.000 -4.566 -7.887) 9.113 11.189 ( 0.000 0.175 0.370) 0.409 11.203 ( 0.000 0.161 -0.737) 0.754 11.550 ( 0.000 -14.801 7.884) 16.769 11.727 ( 0.000 -17.472 -6.840) 18.763 12.321 ( 0.000 4.753 2.435) 5.340 12.367 ( 0.000 -1.951 -1.124) 2.251 12.485 ( 0.000 -1.805 5.092) 5.403 12.570 ( 0.000 -1.020 -2.371) 2.581 12.920 ( 0.000 10.896 4.755) 11.888 13.030 ( 0.000 7.954 5.903) 9.905 13.035 ( 0.000 8.610 -4.758) 9.837 13.152 ( 0.000 5.602 -4.662) 7.288 13.411 ( 0.000 0.250 2.594) 2.606 13.438 ( 0.000 -0.901 6.533) 6.595 13.488 ( 0.000 2.239 -4.091) 4.663 13.597 ( 0.000 -0.128 -7.020) 7.022 13.935 ( 0.000 4.099 2.344) 4.722 13.996 ( 0.000 8.858 -3.256) 9.438 14.043 ( 0.000 -4.914 4.467) 6.641 14.156 ( 0.000 -2.886 -5.928) 6.593 14.191 ( 0.000 3.548 4.505) 5.734 14.279 ( 0.000 2.523 -3.322) 4.171 14.432 ( 0.000 -2.386 6.158) 6.604 14.546 ( 0.000 -3.036 -4.152) 5.144 16.899 ( 0.000 20.992 3.118) 21.223 16.977 ( 0.000 20.790 -3.616) 21.102 17.750 ( 0.000 14.836 5.279) 15.747 17.871 ( 0.000 13.613 -5.119) 14.543 17.907 ( 0.000 -7.754 2.445) 8.131 17.973 ( 0.000 -7.134 -3.281) 7.853 18.400 ( 0.000 -0.796 3.136) 3.236 18.463 ( 0.000 -0.188 -2.298) 2.305 19.267 ( 0.000 7.275 2.662) 7.746 19.340 ( 0.000 5.593 -3.647) 6.677 19.472 ( 0.000 -2.452 1.277) 2.765 19.502 ( 0.000 -2.323 -1.330) 2.677 21.731 ( 0.000 24.318 27.416) 36.647 22.214 ( 0.000 1.501 11.870) 11.965 22.536 ( 0.000 12.305 -46.185) 47.796 22.555 ( 0.000 5.877 -19.076) 19.960 23.511 ( 0.000 10.776 18.297) 21.234 23.840 ( 0.000 13.715 -11.757) 18.065 24.455 ( 0.000 -20.322 28.015) 34.609 24.865 ( 0.000 -17.761 -11.943) 21.403 25.228 ( 0.000 9.715 8.462) 12.884 25.427 ( 0.000 12.729 -8.626) 15.377 25.793 ( 0.000 -6.941 14.020) 15.644 26.161 ( 0.000 -9.753 -19.084) 21.432 26.448 ( 0.000 12.525 2.185) 12.714 26.488 ( 0.000 15.610 -1.320) 15.666 27.474 ( 0.000 -21.698 25.687) 33.625 27.951 ( 0.000 -30.583 -16.789) 34.888 ======================= Grid point 109 (42/50) ======================= q-point: ( 0.11 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 1.211 23.996 6.986) 25.021 2.037 ( 8.349 20.595 -2.113) 22.324 2.074 ( 10.471 22.085 0.717) 24.452 2.321 ( 3.756 16.665 -11.448) 20.564 2.378 ( 7.743 18.256 -5.409) 20.555 2.428 ( 5.228 10.287 -10.210) 15.408 2.835 ( 3.418 9.845 5.483) 11.776 3.005 ( -1.549 9.476 -5.196) 10.917 3.170 ( 0.070 17.211 18.485) 25.258 3.305 ( 6.649 14.266 8.563) 17.918 3.458 ( 7.894 3.443 4.360) 9.653 3.635 ( 0.349 8.063 -10.488) 13.234 3.772 ( 0.660 1.591 11.799) 11.924 4.012 ( 3.625 7.498 -9.939) 12.967 4.176 ( -11.449 14.953 7.182) 20.155 4.290 ( -4.895 15.627 -1.300) 16.427 4.436 ( 5.846 -10.468 7.346) 14.061 4.593 ( 4.303 -3.744 6.839) 8.905 4.724 ( 2.371 -4.448 -16.094) 16.865 4.835 ( -3.027 -3.385 -13.139) 13.902 4.987 ( 15.616 -2.585 5.446) 16.739 5.231 ( 8.690 -9.660 -8.106) 15.315 5.314 ( -0.156 -18.411 8.908) 20.454 5.554 ( 7.380 -19.552 1.717) 20.969 5.569 ( 2.196 -18.299 -10.460) 21.192 5.753 ( 7.029 -18.978 -9.052) 22.170 6.085 ( -4.010 -17.109 6.723) 18.814 6.233 ( -3.594 -20.555 -7.608) 22.210 6.586 ( 7.525 -7.977 16.592) 19.889 6.782 ( 0.386 -3.619 10.587) 11.195 6.833 ( 2.377 -9.412 3.233) 10.232 7.127 ( -9.570 -4.042 -11.850) 15.758 7.404 ( 0.806 -8.449 -0.282) 8.492 7.500 ( 1.779 -8.281 -11.046) 13.919 7.918 ( 0.091 -6.330 9.656) 11.546 7.995 ( 0.614 1.981 3.797) 4.327 8.068 ( -8.265 -1.689 0.141) 8.437 8.283 ( 1.928 0.254 -6.170) 6.469 8.480 ( -3.955 -2.722 7.056) 8.534 8.612 ( -9.725 -12.828 6.123) 17.223 8.674 ( -2.486 -6.432 -2.175) 7.230 8.829 ( -4.645 -16.997 -3.340) 17.934 8.974 ( 1.290 -5.160 5.873) 7.923 9.079 ( -3.709 -8.342 -2.150) 9.379 9.094 ( -3.160 -6.876 -0.236) 7.571 9.218 ( 1.225 -7.341 -4.638) 8.769 9.277 ( 5.468 -6.189 -5.108) 9.711 9.348 ( 1.925 -3.151 -3.214) 4.895 9.862 ( -0.694 3.149 9.747) 10.267 10.039 ( -4.978 -4.716 1.770) 7.082 10.085 ( -2.081 1.187 -6.847) 7.254 10.140 ( -5.403 -1.435 -3.129) 6.406 10.661 ( 0.438 1.291 2.580) 2.918 10.717 ( -3.039 0.988 0.464) 3.229 10.786 ( -0.001 -1.369 2.303) 2.679 10.924 ( -4.776 -2.894 -6.804) 8.802 11.210 ( 1.894 1.280 1.178) 2.572 11.229 ( 2.323 0.843 -0.035) 2.472 11.537 ( -1.364 -13.045 6.781) 14.765 11.706 ( -2.229 -17.015 -7.134) 18.584 12.272 ( -4.772 4.074 3.736) 7.303 12.329 ( -3.255 -0.080 -0.878) 3.373 12.479 ( -1.113 -1.048 2.722) 3.122 12.531 ( -3.795 -1.100 -2.292) 4.568 12.883 ( -3.445 9.811 4.980) 11.529 12.967 ( -4.393 7.512 -1.591) 8.846 13.037 ( -1.420 9.632 2.136) 9.968 13.105 ( -4.201 7.543 -2.865) 9.097 13.302 ( -9.659 0.935 5.771) 11.291 13.387 ( -2.346 -0.272 0.109) 2.365 13.507 ( -0.799 -1.221 -3.690) 3.968 13.543 ( -5.402 0.001 -7.126) 8.942 13.912 ( -0.912 2.222 6.491) 6.922 13.969 ( -4.745 -2.646 5.899) 8.020 14.051 ( 2.419 3.449 -5.009) 6.545 14.135 ( -1.882 -0.904 -7.684) 7.963 14.294 ( 9.985 3.814 4.699) 11.676 14.381 ( 9.069 1.620 -2.949) 9.673 14.484 ( 4.577 -1.837 5.801) 7.614 14.595 ( 4.494 -2.034 -4.121) 6.428 16.954 ( 5.374 20.178 2.856) 21.076 17.026 ( 4.784 20.236 -3.327) 21.058 17.698 ( -3.834 10.617 3.864) 11.931 17.776 ( -5.677 7.917 -2.713) 10.113 18.016 ( 7.502 -2.401 1.363) 7.994 18.070 ( 7.414 -1.384 -3.150) 8.174 18.408 ( 0.738 -0.464 2.875) 3.004 18.464 ( 0.112 0.073 -2.028) 2.033 19.271 ( 0.460 7.257 2.235) 7.607 19.338 ( -0.179 5.788 -3.708) 6.876 19.483 ( 0.738 -1.575 0.884) 1.951 19.495 ( -0.601 -1.365 -0.206) 1.506 21.765 ( 3.465 22.766 24.993) 33.984 22.217 ( 0.230 3.160 9.503) 10.017 22.498 ( -3.059 12.490 -34.766) 37.068 22.559 ( -0.479 7.708 -21.196) 22.559 23.563 ( 5.424 7.662 15.712) 18.303 23.843 ( 1.001 10.573 -6.824) 12.624 24.472 ( 1.304 -19.400 20.916) 28.557 24.833 ( -3.049 -17.162 -11.616) 20.947 25.245 ( 1.470 8.628 7.347) 11.428 25.422 ( -0.399 11.221 -7.827) 13.687 25.763 ( -2.907 -4.075 12.354) 13.329 26.057 ( -8.702 -3.992 -13.017) 16.159 26.517 ( 4.424 11.816 -0.435) 12.625 26.533 ( 5.118 8.031 -2.180) 9.769 27.426 ( -4.798 -20.015 24.001) 31.618 27.877 ( -7.511 -28.577 -16.024) 33.613 ======================= Grid point 110 (43/50) ======================= q-point: ( 0.22 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 7.673 18.133 7.334) 21.011 2.174 ( 6.649 21.928 -0.645) 22.923 2.281 ( 10.279 15.024 -10.914) 21.225 2.393 ( 4.391 16.763 -9.413) 19.720 2.571 ( 9.676 10.717 -4.282) 15.061 2.601 ( 9.670 8.031 -6.848) 14.314 2.920 ( 5.695 9.192 3.684) 11.424 2.968 ( -1.454 9.744 0.527) 9.866 3.216 ( 4.046 16.684 17.565) 24.562 3.407 ( 0.418 19.319 4.020) 19.737 3.569 ( 1.528 9.356 1.033) 9.536 3.650 ( 3.258 13.067 -4.552) 14.216 3.809 ( 4.881 2.664 13.191) 14.315 3.989 ( -3.431 2.994 7.166) 8.490 4.084 ( -2.413 14.984 -3.866) 15.662 4.204 ( -1.616 17.558 -7.147) 19.026 4.641 ( 14.290 -12.082 4.127) 19.162 4.690 ( 5.504 -8.865 3.071) 10.877 4.803 ( 5.195 -5.835 -8.347) 11.433 4.871 ( 7.422 -4.989 -11.332) 14.435 5.245 ( 10.105 -3.238 -0.059) 10.612 5.299 ( 2.738 -10.821 -1.306) 11.239 5.421 ( 7.882 -8.414 9.657) 15.039 5.633 ( 8.634 -10.350 -3.553) 13.939 5.811 ( 13.947 -12.575 -2.497) 18.945 5.881 ( 5.867 -13.428 1.650) 14.747 6.031 ( -0.938 -7.012 -4.558) 8.415 6.159 ( -3.180 -8.953 -11.406) 14.845 6.643 ( -6.114 -4.901 13.712) 15.793 6.776 ( 3.049 -6.165 13.609) 15.248 6.884 ( -4.243 -9.255 -6.346) 11.997 7.031 ( 6.629 -19.496 -7.417) 21.887 7.414 ( -0.834 -8.478 -0.585) 8.539 7.531 ( 1.558 -14.498 -11.890) 18.815 7.798 ( -11.467 -5.790 2.349) 13.058 7.942 ( -1.065 -10.082 -5.420) 11.496 8.041 ( 1.304 -1.833 17.117) 17.264 8.272 ( -7.105 0.663 8.640) 11.206 8.383 ( -1.821 -11.992 7.966) 14.511 8.444 ( -7.160 -13.914 -2.292) 15.815 8.606 ( -4.664 -13.072 -2.967) 14.193 8.760 ( -3.339 -4.867 -5.873) 8.327 8.932 ( -4.913 -6.949 0.736) 8.542 8.967 ( -2.592 0.978 -3.015) 4.094 9.107 ( 0.615 -13.365 3.266) 13.772 9.218 ( -1.580 -10.737 -5.640) 12.231 9.351 ( 2.466 -4.830 0.420) 5.439 9.409 ( 3.616 -4.859 -5.732) 8.339 9.830 ( -2.848 0.012 9.082) 9.519 9.895 ( -9.791 -5.942 3.527) 11.984 9.974 ( -11.345 -1.888 -2.603) 11.792 10.009 ( -6.322 0.370 -6.426) 9.022 10.662 ( -0.857 3.126 0.432) 3.270 10.675 ( -0.353 3.125 -0.596) 3.200 10.795 ( 0.958 0.483 -0.187) 1.089 10.841 ( -2.464 -0.095 -3.477) 4.263 11.245 ( 1.198 2.829 2.937) 4.250 11.279 ( 2.612 2.511 0.936) 3.742 11.494 ( -3.312 -8.866 4.812) 10.617 11.642 ( -4.201 -13.924 -7.016) 16.147 12.162 ( -6.083 2.400 5.082) 8.282 12.257 ( -3.935 1.414 -1.653) 4.496 12.414 ( -6.432 -0.141 -2.159) 6.786 12.441 ( -4.908 -1.087 -2.800) 5.754 12.810 ( -3.389 7.655 6.098) 10.357 12.885 ( -3.397 7.696 -1.240) 8.503 12.999 ( -2.024 9.760 1.949) 10.157 13.022 ( -4.100 8.202 -0.618) 9.190 13.122 ( -7.657 2.032 8.133) 11.353 13.330 ( -3.610 -0.474 -5.289) 6.421 13.414 ( -6.736 -2.064 -4.442) 8.329 13.463 ( -3.770 -2.471 -5.099) 6.806 13.894 ( -2.156 -1.567 8.717) 9.115 13.912 ( 0.167 1.211 10.080) 10.154 14.074 ( 0.480 1.558 -6.440) 6.643 14.112 ( -0.305 1.341 -8.809) 8.915 14.511 ( 10.656 1.150 2.632) 11.036 14.565 ( 8.855 0.891 1.049) 8.961 14.586 ( 6.100 -1.776 2.244) 6.738 14.691 ( 4.968 -0.979 -4.170) 6.560 17.084 ( 7.606 17.997 2.393) 19.684 17.144 ( 7.056 18.578 -2.769) 20.065 17.625 ( -3.751 8.873 2.228) 9.888 17.670 ( -5.319 8.909 -1.612) 10.501 18.163 ( 7.351 -0.246 1.662) 7.540 18.215 ( 7.213 0.507 -2.840) 7.769 18.425 ( 1.010 0.374 2.167) 2.420 18.465 ( -0.004 0.797 -1.379) 1.593 19.288 ( 1.363 7.108 1.431) 7.377 19.337 ( 0.204 6.290 -3.139) 7.033 19.471 ( -1.373 1.554 1.855) 2.782 19.496 ( -0.135 -0.336 -0.535) 0.647 21.857 ( 5.828 19.808 19.513) 28.409 22.222 ( 0.301 7.027 4.940) 8.595 22.432 ( -3.492 14.326 -21.753) 26.280 22.528 ( -2.810 10.380 -14.686) 18.202 23.715 ( 10.033 0.467 11.163) 15.016 23.907 ( 5.949 2.983 -0.724) 6.694 24.490 ( 0.391 -17.892 9.030) 20.046 24.758 ( -4.548 -16.419 -11.583) 20.602 25.277 ( 1.758 7.045 6.005) 9.422 25.418 ( 0.179 8.427 -6.162) 10.441 25.689 ( -4.698 0.446 9.081) 10.234 25.874 ( -9.799 0.589 -7.109) 12.120 26.608 ( 5.324 7.762 0.415) 9.421 26.642 ( 5.468 2.547 -3.418) 6.933 27.300 ( -8.004 -15.956 19.591) 26.504 27.677 ( -12.766 -23.484 -13.759) 30.063 ======================= Grid point 111 (44/50) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 9.405 13.011 6.271) 17.235 2.324 ( 8.380 21.942 1.578) 23.540 2.438 ( 5.942 8.862 -17.526) 20.518 2.498 ( 6.240 17.136 -7.094) 19.568 2.655 ( 0.599 4.356 0.165) 4.400 2.786 ( 8.331 2.580 -9.685) 13.033 2.915 ( -3.036 11.672 5.413) 13.219 3.034 ( 2.303 11.670 -3.815) 12.492 3.300 ( 0.913 12.610 14.485) 19.226 3.338 ( 0.655 21.037 12.446) 24.452 3.594 ( 0.662 12.151 -1.584) 12.271 3.733 ( 3.531 16.378 -12.007) 20.613 3.891 ( 2.335 2.476 10.294) 10.843 3.952 ( -0.656 0.815 9.068) 9.128 4.052 ( 0.297 15.478 2.534) 15.687 4.176 ( -3.205 10.749 -7.020) 13.232 4.801 ( 8.269 -5.873 3.363) 10.685 4.918 ( 7.711 -5.854 -5.059) 10.924 4.955 ( 14.945 -8.796 2.027) 17.460 5.079 ( 12.013 -5.504 -6.207) 14.599 5.380 ( 5.950 -1.454 2.397) 6.577 5.429 ( 8.540 3.152 -4.524) 10.165 5.550 ( 5.544 -1.210 15.117) 16.147 5.829 ( 8.567 -7.842 2.035) 11.791 5.902 ( -2.921 7.005 -4.451) 8.798 5.954 ( -3.549 -1.919 -1.652) 4.360 6.110 ( 13.240 -12.794 -2.381) 18.565 6.221 ( 7.740 -12.125 -9.978) 17.507 6.543 ( -2.100 -6.830 0.872) 7.199 6.600 ( -11.924 1.522 -3.008) 12.392 6.966 ( 3.227 -18.483 0.660) 18.774 7.133 ( -1.210 -22.159 -10.831) 24.694 7.359 ( -1.218 -9.598 4.886) 10.839 7.559 ( 0.471 -17.922 -10.893) 20.978 7.650 ( -2.138 -16.517 9.383) 19.116 7.910 ( -4.715 -20.553 -10.061) 23.364 8.072 ( 2.554 -3.939 17.429) 18.051 8.126 ( -3.435 -10.160 16.738) 19.879 8.327 ( -2.415 -15.031 -2.943) 15.506 8.403 ( 0.801 -6.857 6.283) 9.334 8.513 ( -4.592 -15.021 -3.036) 15.998 8.676 ( -4.853 -1.428 0.891) 5.137 8.818 ( -6.969 -4.520 -2.940) 8.812 8.953 ( -0.281 -1.188 -5.920) 6.044 9.144 ( 2.930 -11.081 -0.811) 11.491 9.174 ( -1.316 -9.887 -3.206) 10.476 9.373 ( -0.797 -5.844 2.339) 6.345 9.445 ( -0.849 -5.185 -5.119) 7.335 9.689 ( -9.606 -2.370 2.737) 10.265 9.732 ( -11.725 -1.590 -1.435) 11.919 9.758 ( -4.852 -3.681 4.915) 7.826 9.852 ( -9.568 -2.899 -3.294) 10.527 10.671 ( 2.060 4.785 -1.168) 5.339 10.682 ( 1.469 5.061 -1.806) 5.571 10.815 ( 0.869 1.826 -0.327) 2.048 10.839 ( 0.796 1.927 -1.942) 2.850 11.246 ( -0.745 1.997 4.870) 5.316 11.318 ( 1.353 3.540 -0.071) 3.791 11.414 ( -4.606 -4.980 4.956) 8.401 11.557 ( -4.513 -7.293 -6.035) 10.487 12.058 ( -4.188 0.538 5.568) 6.988 12.184 ( -4.135 -0.740 0.054) 4.201 12.264 ( -7.392 -0.101 -6.607) 9.915 12.337 ( -5.485 0.208 -7.535) 9.323 12.773 ( -0.388 6.120 7.605) 9.769 12.849 ( -0.719 6.606 3.465) 7.495 12.936 ( -3.720 5.467 2.585) 7.100 12.973 ( -1.202 9.011 0.251) 9.095 13.055 ( 0.371 4.329 4.470) 6.234 13.256 ( -3.323 1.131 -10.132) 10.723 13.299 ( -5.315 -2.939 1.219) 6.195 13.378 ( -4.791 -2.471 -5.204) 7.493 13.877 ( 0.167 -1.003 9.920) 9.972 13.916 ( -0.000 1.480 10.715) 10.817 14.085 ( 0.751 1.804 -7.601) 7.848 14.114 ( 0.203 3.006 -7.738) 8.304 14.661 ( 5.328 -1.076 3.567) 6.501 14.692 ( 5.276 -2.405 2.182) 6.195 14.723 ( 6.172 -0.540 -1.927) 6.488 14.774 ( 3.404 -1.083 -3.606) 5.076 17.228 ( 6.996 15.138 2.138) 16.813 17.280 ( 6.784 16.084 -2.391) 17.620 17.547 ( -4.564 8.678 1.369) 9.900 17.576 ( -4.401 10.493 -1.086) 11.430 18.289 ( 5.608 1.402 1.694) 6.024 18.335 ( 5.160 1.680 -2.415) 5.940 18.441 ( 0.428 1.304 1.167) 1.801 18.461 ( -0.515 1.768 -0.656) 1.955 19.323 ( 2.231 6.569 0.740) 6.977 19.348 ( 0.983 6.556 -1.622) 6.825 19.441 ( -1.730 3.598 2.002) 4.466 19.476 ( -1.827 1.996 -1.169) 2.947 21.979 ( 6.624 17.592 13.961) 23.416 22.226 ( -0.095 10.496 4.283) 11.337 22.371 ( -2.628 16.148 -13.162) 20.998 22.459 ( -3.927 13.540 -9.618) 17.067 23.930 ( 11.702 -7.492 8.728) 16.409 24.058 ( 8.912 -6.038 3.411) 11.292 24.483 ( -1.110 -15.834 -1.157) 15.915 24.661 ( -5.572 -15.380 -11.998) 20.287 25.315 ( 2.407 5.813 5.565) 8.400 25.432 ( 1.293 6.728 -4.635) 8.272 25.588 ( -5.623 2.935 6.258) 8.910 25.694 ( -8.615 3.359 -3.215) 9.789 26.719 ( 5.936 2.406 0.568) 6.430 26.749 ( 6.341 -0.485 -2.200) 6.729 27.133 ( -8.920 -11.176 13.797) 19.870 27.408 ( -14.624 -17.028 -10.323) 24.706 ======================= Grid point 112 (45/50) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( 8.461 11.844 4.808) 15.330 2.395 ( -2.950 13.569 4.193) 14.506 2.546 ( 5.217 9.021 -18.866) 21.553 2.591 ( 1.869 10.832 -10.686) 15.330 2.685 ( 4.748 9.414 4.686) 11.538 2.816 ( -6.902 9.956 8.025) 14.531 2.905 ( 4.927 6.639 -12.436) 14.933 3.003 ( -4.509 10.959 -7.560) 14.057 3.332 ( 4.570 12.932 16.640) 21.565 3.398 ( 0.239 13.443 12.038) 18.047 3.605 ( 2.953 13.698 -3.508) 14.445 3.717 ( -5.547 14.474 -11.132) 19.084 3.951 ( 4.144 4.285 8.035) 10.005 3.981 ( 2.911 7.102 6.951) 10.355 4.043 ( -1.413 8.856 0.872) 9.011 4.090 ( -4.810 6.160 0.033) 7.815 4.998 ( 11.224 -0.649 2.834) 11.594 5.089 ( 8.275 -1.849 -3.755) 9.273 5.147 ( 1.728 -6.352 1.657) 6.789 5.195 ( -0.709 -2.882 -1.353) 3.262 5.525 ( 6.900 5.407 1.432) 8.882 5.561 ( 7.317 4.894 -0.033) 8.803 5.620 ( -1.221 5.519 10.000) 11.487 5.713 ( -7.184 8.478 4.971) 12.174 5.959 ( 5.852 -1.049 -0.355) 5.956 6.075 ( 10.755 -5.759 -8.497) 14.867 6.175 ( -11.894 -2.086 0.026) 12.075 6.228 ( -3.603 -7.363 -3.422) 8.883 6.566 ( 8.519 -8.052 -2.724) 12.035 6.616 ( 6.945 -12.668 -1.841) 14.563 6.905 ( -5.955 -11.406 -15.765) 20.349 6.979 ( -10.702 -14.044 -16.564) 24.210 7.450 ( 8.100 -21.785 9.586) 25.141 7.576 ( -1.315 -23.300 7.343) 24.466 7.639 ( 1.491 -25.090 -1.869) 25.204 7.758 ( -8.546 -26.768 -2.354) 28.197 8.138 ( 3.085 -12.763 16.019) 20.713 8.152 ( 3.353 -14.440 12.231) 19.219 8.342 ( 2.586 -9.063 0.841) 9.462 8.435 ( -3.990 -15.187 -6.066) 16.833 8.443 ( 4.136 -8.062 8.657) 12.532 8.559 ( -7.386 -3.268 9.439) 12.423 8.751 ( 2.801 -1.351 -11.486) 11.900 8.885 ( -7.596 1.141 -13.545) 15.571 9.169 ( 3.675 -12.315 2.890) 13.172 9.248 ( 5.389 -1.899 -3.543) 6.723 9.288 ( -7.345 -6.709 3.505) 10.547 9.360 ( -6.336 -1.721 -3.284) 7.341 9.587 ( 0.039 -4.961 1.830) 5.288 9.620 ( -0.315 -3.745 -1.269) 3.967 9.666 ( -4.424 -4.739 0.713) 6.522 9.677 ( -7.254 -4.178 -0.254) 8.375 10.730 ( 3.710 4.594 -0.475) 5.924 10.739 ( 3.763 5.167 -1.227) 6.509 10.807 ( -1.908 3.888 -1.451) 4.568 10.823 ( -2.690 4.129 -2.531) 5.540 11.252 ( 2.179 0.202 6.166) 6.543 11.323 ( -4.318 -1.880 7.110) 8.528 11.361 ( 3.518 1.220 -3.501) 5.111 11.459 ( -5.716 -2.069 -4.870) 7.789 12.018 ( 0.305 -0.693 5.722) 5.772 12.074 ( -5.373 -1.480 5.301) 7.692 12.207 ( 0.434 0.208 -11.652) 11.662 12.248 ( -3.583 0.165 -10.870) 11.446 12.787 ( 1.567 5.095 8.858) 10.338 12.825 ( -2.069 4.475 9.667) 10.851 12.911 ( 1.021 7.184 -2.631) 7.718 12.945 ( -1.903 7.725 -1.558) 8.107 13.104 ( 4.199 2.073 3.046) 5.587 13.198 ( -5.245 -1.090 2.442) 5.888 13.233 ( 1.180 1.088 -7.910) 8.071 13.289 ( -4.158 -0.614 -5.593) 6.997 13.891 ( 1.057 0.000 10.464) 10.517 13.909 ( -0.697 0.995 10.741) 10.810 14.101 ( 0.823 2.696 -7.601) 8.107 14.113 ( -0.358 3.265 -7.356) 8.056 14.739 ( 2.732 -2.255 2.684) 4.445 14.756 ( 1.218 -2.870 1.755) 3.578 14.802 ( 2.135 -1.328 -2.421) 3.490 14.815 ( 0.722 -1.533 -2.869) 3.332 17.350 ( 5.736 12.437 2.047) 13.848 17.399 ( 5.487 13.444 -2.165) 14.681 17.453 ( -5.095 10.286 1.743) 11.610 17.493 ( -4.427 11.515 -1.709) 12.454 18.377 ( 3.608 2.214 1.405) 4.461 18.410 ( 2.411 2.296 -1.244) 3.554 18.432 ( -1.325 2.130 0.409) 2.542 18.448 ( -0.947 2.375 -0.764) 2.668 19.368 ( 2.053 5.763 0.435) 6.133 19.376 ( 2.028 5.811 -0.059) 6.155 19.407 ( -1.594 5.111 0.842) 5.419 19.431 ( -2.686 4.126 -1.015) 5.027 22.103 ( 5.946 15.921 9.936) 19.687 22.197 ( -3.429 13.383 7.627) 15.780 22.349 ( 0.698 16.920 -10.554) 19.954 22.389 ( -3.124 15.766 -8.304) 18.091 24.133 ( 8.391 -14.276 9.964) 19.326 24.196 ( 3.174 -14.826 10.469) 18.425 24.467 ( 0.835 -11.664 -12.207) 16.904 24.546 ( -6.092 -12.693 -13.538) 19.532 25.377 ( 4.200 4.775 5.361) 8.317 25.471 ( 1.234 5.679 -1.330) 5.962 25.477 ( -4.029 4.213 3.293) 6.695 25.555 ( -5.683 5.300 -2.113) 8.053 26.832 ( 6.172 -2.372 3.223) 7.356 26.905 ( 9.252 -4.538 -2.284) 10.555 26.971 ( -7.052 -6.622 7.080) 11.988 27.136 ( -13.254 -10.479 -6.525) 18.113 ======================= Grid point 117 (46/50) ======================= q-point: ( 0.00 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.310 ( 0.000 12.203 2.013) 12.367 2.312 ( 0.000 12.509 -3.761) 13.062 2.374 ( 0.000 14.175 -8.591) 16.576 2.518 ( 0.000 2.513 -15.807) 16.006 2.613 ( 0.000 15.259 1.965) 15.385 2.734 ( 0.000 19.706 -6.832) 20.857 2.834 ( 0.000 -2.751 7.619) 8.100 3.070 ( 0.000 -7.247 -12.130) 14.130 3.220 ( 0.000 -9.089 15.864) 18.283 3.242 ( 0.000 -7.134 12.033) 13.989 3.366 ( 0.000 2.750 4.799) 5.531 3.456 ( 0.000 -9.973 -3.478) 10.562 4.133 ( 0.000 25.194 14.049) 28.846 4.144 ( 0.000 -2.068 18.859) 18.972 4.268 ( 0.000 -3.789 17.327) 17.736 4.548 ( 0.000 21.396 -8.490) 23.019 4.580 ( 0.000 -7.819 -3.983) 8.774 4.746 ( 0.000 8.749 -3.519) 9.430 4.771 ( 0.000 2.477 1.527) 2.910 4.865 ( 0.000 11.298 0.502) 11.309 4.886 ( 0.000 -13.879 2.121) 14.040 5.016 ( 0.000 10.404 -7.377) 12.754 5.041 ( 0.000 -2.009 -16.069) 16.194 5.118 ( 0.000 -19.483 -11.313) 22.530 5.146 ( 0.000 6.101 -8.845) 10.745 5.311 ( 0.000 -8.780 -10.480) 13.672 5.577 ( 0.000 -26.662 3.482) 26.889 5.658 ( 0.000 -29.116 -7.018) 29.950 6.543 ( 0.000 5.080 20.837) 21.448 6.679 ( 0.000 -7.428 23.581) 24.723 6.884 ( 0.000 12.041 -9.318) 15.226 7.113 ( 0.000 -8.422 -16.684) 18.689 7.423 ( 0.000 9.548 3.224) 10.078 7.522 ( 0.000 11.030 -8.458) 13.899 7.737 ( 0.000 -15.936 9.609) 18.609 7.937 ( 0.000 -25.125 -8.757) 26.607 8.082 ( 0.000 10.440 7.126) 12.640 8.205 ( 0.000 3.683 -4.196) 5.583 8.314 ( 0.000 -10.098 4.418) 11.022 8.401 ( 0.000 -18.077 2.271) 18.219 8.607 ( 0.000 -2.719 9.115) 9.512 8.649 ( 0.000 -5.583 16.727) 17.634 8.863 ( 0.000 8.708 -9.414) 12.824 9.050 ( 0.000 -8.321 -12.290) 14.841 9.060 ( 0.000 3.131 4.534) 5.510 9.149 ( 0.000 -4.187 2.955) 5.124 9.237 ( 0.000 4.774 -12.150) 13.054 9.305 ( 0.000 -1.067 -10.617) 10.671 9.972 ( 0.000 4.562 10.709) 11.640 10.040 ( 0.000 -2.192 9.164) 9.423 10.151 ( 0.000 2.896 -6.582) 7.191 10.186 ( 0.000 -0.339 -4.490) 4.503 10.678 ( 0.000 1.304 5.015) 5.182 10.716 ( 0.000 -2.524 7.120) 7.555 10.810 ( 0.000 3.492 -6.138) 7.061 10.891 ( 0.000 -3.940 -7.912) 8.839 11.189 ( 0.000 1.121 0.705) 1.324 11.222 ( 0.000 3.221 -1.742) 3.662 11.288 ( 0.000 -9.017 3.858) 9.807 11.386 ( 0.000 -12.800 -4.241) 13.484 12.383 ( 0.000 2.645 3.645) 4.503 12.432 ( 0.000 4.805 -0.862) 4.882 12.441 ( 0.000 -2.544 5.042) 5.648 12.521 ( 0.000 -3.458 -2.112) 4.052 13.114 ( 0.000 7.065 2.605) 7.530 13.153 ( 0.000 3.163 2.825) 4.241 13.164 ( 0.000 3.318 -1.217) 3.534 13.210 ( 0.000 -0.552 -1.596) 1.689 13.409 ( 0.000 -0.205 3.413) 3.419 13.414 ( 0.000 -0.877 5.253) 5.326 13.533 ( 0.000 2.132 -7.340) 7.644 13.575 ( 0.000 -1.733 -8.590) 8.763 13.984 ( 0.000 0.735 6.004) 6.049 13.990 ( 0.000 -0.645 6.378) 6.410 14.100 ( 0.000 1.948 -4.519) 4.921 14.122 ( 0.000 -0.840 -5.650) 5.712 14.300 ( 0.000 5.226 2.515) 5.800 14.353 ( 0.000 4.814 -2.161) 5.277 14.379 ( 0.000 -2.844 4.279) 5.138 14.463 ( 0.000 -4.861 -3.220) 5.831 17.326 ( 0.000 19.112 2.910) 19.332 17.402 ( 0.000 19.046 -3.640) 19.391 17.678 ( 0.000 -14.105 2.795) 14.379 17.751 ( 0.000 -13.918 -3.586) 14.372 18.061 ( 0.000 13.958 4.348) 14.620 18.156 ( 0.000 12.807 -3.799) 13.359 18.302 ( 0.000 -8.462 3.629) 9.207 18.377 ( 0.000 -7.751 -2.900) 8.276 19.380 ( 0.000 3.599 1.428) 3.872 19.419 ( 0.000 2.380 -1.912) 3.053 19.430 ( 0.000 -1.737 1.157) 2.087 19.460 ( 0.000 -1.846 -1.357) 2.291 22.087 ( 0.000 10.645 20.572) 23.163 22.214 ( 0.000 -2.256 15.457) 15.621 22.657 ( 0.000 3.386 -24.967) 25.196 22.676 ( 0.000 2.143 -33.094) 33.163 23.763 ( 0.000 13.321 22.214) 25.902 24.072 ( 0.000 -16.380 25.630) 30.418 24.149 ( 0.000 15.666 -13.433) 20.636 24.494 ( 0.000 -17.281 -14.012) 22.248 25.435 ( 0.000 9.765 10.799) 14.560 25.629 ( 0.000 -8.645 12.530) 15.223 25.694 ( 0.000 12.512 -11.734) 17.153 25.943 ( 0.000 -11.144 -15.181) 18.833 26.731 ( 0.000 14.605 7.101) 16.240 26.872 ( 0.000 20.861 -5.202) 21.500 27.065 ( 0.000 -17.546 15.073) 23.131 27.360 ( 0.000 -25.801 -10.884) 28.002 ======================= Grid point 118 (47/50) ======================= q-point: ( 0.11 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( -3.592 8.892 -1.660) 9.733 2.346 ( 0.856 9.013 -14.189) 16.832 2.505 ( 9.048 11.091 0.085) 14.314 2.622 ( 4.898 10.441 -7.440) 13.725 2.643 ( 6.194 9.572 -3.727) 11.995 2.744 ( 2.401 18.904 -6.099) 20.008 2.916 ( 5.132 -1.076 5.938) 7.922 3.079 ( 1.352 -3.366 -6.910) 7.805 3.207 ( 5.776 -4.756 18.539) 19.992 3.402 ( 9.795 -8.477 10.283) 16.540 3.449 ( 7.107 2.494 6.370) 9.865 3.530 ( 7.113 -7.761 -3.727) 11.168 4.157 ( 1.367 4.587 17.478) 18.122 4.197 ( 5.601 17.943 10.127) 21.351 4.251 ( -3.064 -6.818 20.210) 21.548 4.435 ( -7.823 20.112 -5.256) 22.211 4.582 ( -0.438 1.881 -8.712) 8.923 4.728 ( -0.809 12.451 -6.919) 14.267 4.747 ( -0.361 -0.467 -7.007) 7.032 4.786 ( -5.344 -1.023 -16.224) 17.112 4.954 ( 5.850 -6.326 3.894) 9.455 5.032 ( 5.785 -10.755 6.456) 13.814 5.159 ( 13.802 17.243 -2.137) 22.190 5.178 ( 5.302 -13.193 -0.435) 14.225 5.316 ( 4.790 -13.378 -10.786) 17.840 5.388 ( 13.127 -3.645 -15.079) 20.323 5.674 ( 8.769 -19.347 -0.677) 21.252 5.732 ( 7.065 -22.777 -7.423) 24.976 6.562 ( 1.453 2.627 19.694) 19.921 6.683 ( 0.305 -4.942 20.772) 21.354 6.867 ( -1.909 8.799 -7.406) 11.658 7.045 ( -7.124 -6.111 -13.277) 16.259 7.347 ( -6.973 4.419 1.902) 8.472 7.472 ( -4.100 7.135 -9.647) 12.680 7.698 ( -4.125 -14.461 8.613) 17.330 7.871 ( -7.521 -18.153 -7.882) 21.171 8.084 ( -5.445 1.086 6.095) 8.244 8.123 ( 0.949 -1.911 10.402) 10.618 8.334 ( 1.463 -6.243 -4.219) 7.676 8.440 ( -1.760 -7.366 -5.059) 9.108 8.563 ( -3.605 -2.071 9.971) 10.803 8.637 ( -1.921 1.571 8.378) 8.737 8.829 ( -0.637 -3.244 0.148) 3.310 8.915 ( -7.592 -6.724 -1.248) 10.218 9.099 ( 0.077 -1.119 -3.879) 4.038 9.183 ( -4.300 5.556 -10.439) 12.583 9.222 ( 3.681 -1.984 -1.344) 4.393 9.307 ( 0.385 -2.355 -9.168) 9.474 9.932 ( -3.984 2.555 10.627) 11.634 9.994 ( -4.601 -0.471 8.524) 9.698 10.113 ( -4.338 0.806 -5.854) 7.330 10.139 ( -4.765 0.474 -4.438) 6.529 10.690 ( 1.309 1.376 3.743) 4.197 10.717 ( 0.352 -1.007 5.011) 5.123 10.797 ( -1.008 2.317 -4.966) 5.572 10.865 ( -2.273 -2.863 -6.795) 7.716 11.223 ( 2.945 0.798 1.673) 3.480 11.241 ( 2.123 1.237 1.485) 2.871 11.327 ( 3.345 -5.665 0.332) 6.588 11.399 ( 1.281 -10.621 -4.304) 11.531 12.347 ( -4.604 1.960 4.322) 6.612 12.369 ( -3.608 3.018 3.322) 5.759 12.459 ( -0.415 -0.722 -0.744) 1.116 12.489 ( -3.234 -2.497 -2.915) 5.019 13.054 ( -5.785 5.903 2.803) 8.728 13.083 ( -4.326 3.285 -0.715) 5.479 13.158 ( -2.615 0.641 3.597) 4.493 13.200 ( -1.764 2.214 1.308) 3.119 13.315 ( -6.349 0.515 1.700) 6.593 13.390 ( -3.933 0.837 2.880) 4.946 13.470 ( -4.876 -1.595 -8.582) 9.998 13.546 ( -4.313 -0.021 -8.017) 9.104 13.937 ( -4.251 -0.431 8.572) 9.577 13.938 ( -2.149 0.341 8.670) 8.939 14.100 ( 0.284 1.412 -6.154) 6.320 14.119 ( -0.309 -0.665 -7.753) 7.788 14.382 ( 7.402 3.239 3.076) 8.645 14.444 ( 6.881 1.728 0.909) 7.153 14.446 ( 6.656 0.621 1.461) 6.843 14.536 ( 6.236 -3.605 -3.367) 7.951 17.362 ( 3.439 18.046 2.875) 18.595 17.436 ( 3.320 18.196 -3.560) 18.836 17.679 ( -0.023 -11.104 2.939) 11.486 17.754 ( 0.026 -10.830 -3.579) 11.406 18.105 ( 4.306 11.042 3.781) 12.440 18.188 ( 3.263 10.457 -3.367) 11.460 18.319 ( 1.668 -7.826 3.287) 8.651 18.386 ( 0.904 -7.209 -2.564) 7.704 19.382 ( 0.346 3.388 1.001) 3.550 19.416 ( -0.046 1.957 -2.025) 2.816 19.448 ( 1.417 -1.587 1.064) 2.379 19.469 ( 0.795 -0.998 -0.660) 1.436 22.111 ( 2.438 10.487 19.208) 22.019 22.240 ( 2.641 -1.471 14.842) 15.147 22.653 ( -0.460 3.639 -26.704) 26.955 22.682 ( 0.549 2.826 -28.078) 28.226 23.760 ( -0.078 10.939 21.824) 24.412 24.003 ( -4.477 -4.403 19.225) 20.224 24.201 ( 2.922 2.705 -7.984) 8.922 24.478 ( -1.651 -15.960 -14.271) 21.473 25.416 ( -1.342 6.567 8.341) 10.700 25.642 ( -3.744 7.566 -9.103) 12.415 25.661 ( 1.626 -3.826 10.327) 11.132 25.932 ( -1.809 -6.412 -11.115) 12.959 26.731 ( 0.158 11.573 5.696) 12.900 26.861 ( -1.025 18.869 -5.103) 19.574 27.052 ( -1.458 -15.358 13.755) 20.669 27.324 ( -3.747 -23.978 -10.129) 26.298 ======================= Grid point 119 (48/50) ======================= q-point: ( 0.22 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( 3.379 6.586 -0.640) 7.429 2.414 ( 6.015 5.099 -19.715) 21.233 2.641 ( 4.474 6.512 0.008) 7.901 2.688 ( 2.068 8.675 -5.571) 10.515 2.748 ( 4.062 10.271 -2.686) 11.367 2.830 ( 6.077 14.807 -7.486) 17.670 3.049 ( 8.725 0.766 5.812) 10.512 3.123 ( 2.619 2.202 0.964) 3.555 3.387 ( 9.891 1.867 17.248) 19.970 3.560 ( 5.167 -3.241 13.425) 14.745 3.594 ( 8.019 1.544 8.655) 11.899 3.685 ( 7.312 -3.177 -1.266) 8.072 4.079 ( -7.559 6.889 11.656) 15.506 4.195 ( -0.508 1.867 7.006) 7.268 4.288 ( -5.678 10.781 -5.326) 13.298 4.400 ( 5.341 5.205 0.853) 7.506 4.499 ( -2.047 -2.957 -8.727) 9.439 4.733 ( 7.247 3.785 -13.131) 15.469 4.791 ( 7.087 4.319 1.432) 8.422 4.909 ( 11.761 19.044 -7.199) 23.512 5.150 ( 12.238 -4.891 8.773) 15.832 5.213 ( 13.757 -5.579 7.113) 16.462 5.310 ( 8.120 -11.673 1.699) 14.321 5.426 ( 9.572 -11.126 -9.211) 17.328 5.465 ( 15.770 -2.639 0.896) 16.015 5.671 ( 14.720 -0.805 -13.798) 20.192 5.865 ( 10.083 -12.250 -5.103) 16.667 5.894 ( 8.759 -11.143 -7.798) 16.177 6.563 ( -2.566 -2.058 17.426) 17.734 6.686 ( -0.282 -0.848 10.264) 10.303 6.789 ( -8.260 -3.059 -2.467) 9.147 6.852 ( -10.346 0.404 -5.870) 11.902 7.227 ( -3.820 -5.903 1.396) 7.168 7.388 ( -4.616 2.426 -10.382) 11.618 7.584 ( -8.245 -13.650 3.022) 16.231 7.647 ( -12.553 -14.824 -3.497) 19.737 8.042 ( -1.793 0.565 6.359) 6.631 8.098 ( -2.956 -4.586 10.135) 11.510 8.275 ( -11.912 0.639 -1.291) 11.999 8.310 ( -4.910 -6.422 -10.094) 12.932 8.478 ( -4.948 0.520 11.814) 12.819 8.656 ( 3.302 -1.598 2.981) 4.726 8.761 ( -4.846 -7.040 2.905) 9.027 8.879 ( 1.306 -7.714 2.456) 8.200 9.037 ( -6.047 -2.016 -7.899) 10.150 9.110 ( -1.672 5.440 -9.936) 11.450 9.276 ( 1.459 -2.344 0.528) 2.811 9.329 ( 1.967 -3.690 -5.932) 7.258 9.825 ( -7.002 -0.080 8.219) 10.798 9.877 ( -7.160 1.330 7.533) 10.478 9.972 ( -9.996 0.587 -4.331) 10.910 10.012 ( -8.455 -0.376 -4.216) 9.455 10.723 ( 1.772 2.312 1.195) 3.149 10.740 ( 2.173 2.414 -0.207) 3.255 10.790 ( 0.635 -0.563 -1.836) 2.023 10.826 ( -1.069 -1.367 -3.643) 4.035 11.269 ( 1.257 -0.464 4.791) 4.975 11.295 ( 2.770 0.278 4.050) 4.914 11.388 ( 2.280 -1.350 -3.044) 4.036 11.430 ( 1.847 -5.871 -4.902) 7.868 12.222 ( -7.523 2.620 5.353) 9.598 12.282 ( -5.833 0.611 3.746) 6.960 12.390 ( -6.409 -1.523 -6.114) 8.987 12.424 ( -3.813 -0.487 -5.715) 6.887 12.934 ( -5.570 3.663 5.966) 8.946 13.005 ( -3.869 3.938 1.906) 5.841 13.065 ( -5.697 -1.660 6.980) 9.161 13.151 ( -2.533 3.783 2.449) 5.170 13.212 ( -4.115 4.551 -0.400) 6.148 13.308 ( -4.071 -1.375 0.834) 4.377 13.366 ( -5.480 -1.865 -11.529) 12.901 13.434 ( -6.098 -0.640 -7.557) 9.731 13.867 ( -2.136 -0.794 10.880) 11.116 13.932 ( 0.503 0.507 11.639) 11.661 14.092 ( -0.026 0.268 -9.316) 9.320 14.143 ( 1.715 1.134 -7.815) 8.081 14.534 ( 7.513 0.659 3.270) 8.221 14.556 ( 5.608 -0.775 5.281) 7.742 14.606 ( 7.834 2.460 -2.886) 8.704 14.659 ( 5.906 -2.057 -3.820) 7.329 17.441 ( 4.308 15.117 2.833) 15.972 17.513 ( 4.172 15.596 -3.375) 16.493 17.672 ( -0.762 -5.414 2.913) 6.195 17.744 ( -1.121 -4.500 -3.303) 5.694 18.210 ( 6.076 6.085 2.801) 9.044 18.272 ( 5.062 5.789 -2.560) 8.105 18.361 ( 2.507 -6.123 2.447) 7.055 18.410 ( 1.482 -5.597 -1.856) 6.080 19.395 ( 0.918 3.050 0.579) 3.237 19.422 ( 0.647 2.038 -1.897) 2.858 19.470 ( 0.625 -1.256 1.023) 1.737 19.486 ( 0.851 -0.106 -0.179) 0.876 22.180 ( 4.638 10.105 15.943) 19.438 22.307 ( 4.028 0.619 13.041) 13.663 22.641 ( -0.609 5.175 -23.769) 24.333 22.690 ( 0.132 4.193 -21.314) 21.723 23.774 ( 1.785 5.306 20.125) 20.889 23.937 ( -2.029 -3.026 19.659) 19.994 24.241 ( 1.384 -2.112 -11.782) 12.050 24.435 ( -2.678 -12.992 -15.363) 20.298 25.399 ( -0.266 3.738 5.422) 6.592 25.568 ( -2.885 4.755 -9.094) 10.660 25.680 ( -0.489 -0.840 10.910) 10.953 25.860 ( -5.444 -1.260 -4.580) 7.225 26.740 ( 0.827 6.244 3.158) 7.046 26.839 ( -1.001 13.826 -4.492) 14.572 27.007 ( -3.191 -11.007 10.774) 15.730 27.222 ( -6.548 -19.256 -8.181) 21.923 ======================= Grid point 120 (49/50) ======================= q-point: ( 0.33 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( 7.660 5.513 0.410) 9.447 2.549 ( 7.227 3.693 -20.474) 22.024 2.656 ( -2.288 4.002 -2.369) 5.183 2.717 ( 1.469 2.332 -7.366) 7.864 2.842 ( 5.234 14.487 2.395) 15.589 2.969 ( 8.161 11.603 -8.664) 16.622 3.122 ( -1.894 4.866 7.205) 8.898 3.207 ( 5.301 2.502 1.465) 6.042 3.510 ( 1.927 7.192 13.628) 15.529 3.595 ( -1.234 3.593 18.540) 18.925 3.711 ( 3.492 2.841 4.029) 6.041 3.793 ( 4.186 -4.107 4.795) 7.575 3.995 ( -0.947 5.623 9.795) 11.334 4.169 ( -1.605 7.117 -6.978) 10.096 4.194 ( -3.192 -4.313 -3.011) 6.153 4.279 ( -6.592 1.480 -9.033) 11.280 4.760 ( 18.478 0.908 0.585) 18.510 4.921 ( 10.857 4.124 -9.777) 15.182 5.032 ( 15.550 12.226 6.211) 20.733 5.152 ( 11.184 16.320 -2.642) 19.960 5.388 ( 12.655 2.787 5.806) 14.200 5.486 ( 10.637 -6.660 -0.126) 12.551 5.505 ( 14.933 -8.480 7.768) 18.848 5.648 ( 10.663 0.035 -5.780) 12.129 5.777 ( 16.238 -13.281 2.073) 21.079 5.921 ( 9.031 -1.026 -4.010) 9.934 6.026 ( 5.718 -4.004 -10.276) 12.422 6.033 ( 5.922 1.544 -7.501) 9.681 6.447 ( -8.338 -1.450 11.548) 14.317 6.565 ( -10.530 -11.143 -0.420) 15.337 6.653 ( -3.336 -7.969 -2.018) 8.872 6.704 ( -6.818 -6.812 -2.372) 9.925 7.211 ( 0.872 -11.734 2.217) 11.974 7.275 ( -7.706 -0.140 -6.696) 10.210 7.381 ( -9.829 -7.862 -2.556) 12.843 7.454 ( -9.333 -17.417 -3.547) 20.076 7.965 ( -5.740 -1.843 7.775) 9.839 8.005 ( -6.560 -1.679 3.697) 7.715 8.110 ( -3.328 -4.686 2.357) 6.212 8.202 ( -4.754 -11.390 -6.613) 14.002 8.385 ( -4.253 -0.171 14.804) 15.403 8.665 ( -1.122 0.086 -6.660) 6.755 8.724 ( -5.591 -3.540 14.356) 15.808 8.869 ( 4.853 -3.283 4.386) 7.319 8.980 ( -2.104 -4.679 -7.467) 9.060 9.119 ( 3.490 2.765 -15.089) 15.732 9.278 ( -1.183 -2.942 4.006) 5.109 9.368 ( 1.407 -2.327 -5.150) 5.824 9.677 ( -7.787 0.636 4.221) 8.880 9.731 ( -8.341 -0.501 5.651) 10.087 9.757 ( -10.600 2.267 -2.948) 11.234 9.820 ( -10.886 -1.427 -2.657) 11.296 10.763 ( 2.486 3.750 -0.783) 4.567 10.781 ( 1.972 4.009 -1.949) 4.874 10.820 ( 2.150 -1.349 -0.454) 2.578 10.846 ( 2.605 -1.316 -2.322) 3.729 11.267 ( -1.079 0.157 6.589) 6.679 11.326 ( -0.014 -1.036 6.569) 6.651 11.398 ( -0.842 1.550 -4.578) 4.906 11.457 ( 0.113 -2.539 -4.907) 5.526 12.084 ( -6.077 1.552 5.285) 8.202 12.156 ( -6.824 -1.583 5.263) 8.762 12.263 ( -5.487 0.045 -10.544) 11.887 12.332 ( -5.152 -0.362 -10.357) 11.573 12.865 ( -1.647 2.466 9.579) 10.028 12.925 ( -3.748 1.056 13.955) 14.488 13.005 ( -0.735 1.747 -2.550) 3.178 13.107 ( -2.444 3.461 0.869) 4.325 13.155 ( -1.579 4.258 0.076) 4.542 13.236 ( -3.412 -2.626 1.740) 4.644 13.281 ( -2.927 0.531 -12.567) 12.914 13.336 ( -4.027 -1.396 -7.416) 8.554 13.857 ( 0.852 -0.645 12.205) 12.252 13.938 ( -0.165 0.540 12.803) 12.815 14.108 ( 1.456 0.474 -10.090) 10.205 14.167 ( 0.620 1.548 -7.927) 8.100 14.650 ( 4.042 -0.307 4.671) 6.184 14.653 ( 4.672 -0.916 3.184) 5.728 14.728 ( 4.739 0.770 -3.111) 5.721 14.751 ( 3.505 -1.133 -3.869) 5.342 17.516 ( 3.362 11.232 2.788) 12.051 17.585 ( 3.193 11.712 -3.135) 12.538 17.649 ( -1.551 -0.408 2.655) 3.102 17.714 ( -1.839 0.717 -2.897) 3.506 18.320 ( 5.024 2.732 2.076) 6.084 18.365 ( 4.206 2.137 -1.744) 5.030 18.406 ( 1.990 -3.832 1.405) 4.541 18.437 ( 1.175 -3.314 -1.237) 3.727 19.416 ( 1.315 2.369 0.529) 2.760 19.438 ( 0.940 2.358 -1.210) 2.812 19.473 ( -0.189 -0.220 0.919) 0.963 19.494 ( -0.179 0.314 -0.547) 0.655 22.280 ( 5.467 9.470 12.418) 16.546 22.381 ( 3.239 3.280 10.824) 11.765 22.634 ( -0.075 7.358 -17.573) 19.051 22.683 ( -0.873 6.246 -15.221) 16.476 23.827 ( 3.504 -1.244 17.620) 18.008 23.923 ( 0.227 -6.272 18.596) 19.626 24.263 ( 1.066 -3.635 -15.595) 16.049 24.380 ( -2.945 -9.863 -16.713) 19.628 25.407 ( 1.209 2.490 5.012) 5.725 25.542 ( 0.126 3.090 -6.542) 7.236 25.635 ( -4.071 1.270 8.462) 9.476 25.743 ( -6.132 1.157 -1.332) 6.381 26.764 ( 1.679 2.119 1.815) 3.256 26.830 ( 0.234 7.574 -3.206) 8.228 26.936 ( -4.014 -6.767 7.400) 10.802 27.084 ( -7.452 -13.111 -5.716) 16.128 ======================= Grid point 121 (50/50) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( 7.682 4.905 0.203) 9.117 2.582 ( -5.237 4.161 -1.047) 6.770 2.669 ( 4.666 2.703 -17.642) 18.448 2.724 ( -1.045 1.977 -12.344) 12.545 2.944 ( 5.360 11.441 5.915) 13.950 3.047 ( -5.085 8.131 8.343) 12.711 3.129 ( 7.930 10.718 -10.287) 16.840 3.242 ( -2.516 7.660 -7.906) 11.292 3.504 ( 0.168 4.704 17.162) 17.795 3.546 ( -3.225 2.260 19.515) 19.908 3.763 ( 2.896 2.988 0.820) 4.241 3.819 ( -1.741 -0.698 1.329) 2.299 4.017 ( 2.491 1.352 10.984) 11.343 4.083 ( -4.720 -3.891 5.744) 8.391 4.199 ( 2.356 5.852 -9.230) 11.180 4.234 ( -1.027 2.449 -8.765) 9.159 5.102 ( 14.974 6.458 -0.568) 16.317 5.134 ( 10.316 8.340 -3.111) 13.625 5.236 ( 1.589 7.251 2.186) 7.739 5.274 ( 1.304 13.519 -0.097) 13.582 5.636 ( 11.690 4.312 -0.176) 12.461 5.665 ( 6.606 1.363 -2.738) 7.279 5.725 ( 1.422 -1.668 3.614) 4.227 5.761 ( 3.912 -5.191 1.746) 6.730 5.921 ( 0.163 9.197 9.198) 13.008 6.028 ( 0.724 -0.859 5.493) 5.607 6.086 ( 3.811 -4.664 0.951) 6.097 6.143 ( 1.792 -0.560 -8.599) 8.802 6.351 ( 1.692 -10.386 -0.177) 10.524 6.431 ( -4.005 -13.116 -1.684) 13.817 6.587 ( -2.256 -12.261 -9.933) 15.940 6.605 ( -3.483 -12.431 -10.123) 16.406 7.148 ( -2.633 -5.699 -1.599) 6.478 7.193 ( -4.105 -13.834 1.499) 14.507 7.248 ( -2.765 -7.474 -8.299) 11.506 7.292 ( -6.128 -13.073 -4.846) 15.230 7.892 ( -0.861 -6.330 10.749) 12.504 7.912 ( -2.713 -8.087 9.605) 12.846 8.095 ( 0.616 -8.718 -4.270) 9.727 8.131 ( -2.961 -10.455 -8.226) 13.629 8.365 ( 3.708 -0.979 21.692) 22.028 8.517 ( -10.637 -1.057 19.584) 22.311 8.743 ( 6.813 0.325 -13.082) 14.753 8.890 ( -6.887 -0.532 -13.017) 14.736 9.053 ( 10.888 -0.451 5.619) 12.261 9.213 ( 1.263 -0.599 -4.969) 5.162 9.223 ( -0.728 -1.643 0.702) 1.929 9.342 ( -5.261 0.035 -6.124) 8.074 9.557 ( -3.309 -1.329 3.721) 5.154 9.575 ( -4.680 1.252 3.445) 5.944 9.630 ( -3.636 -1.019 -1.575) 4.092 9.644 ( -5.656 -0.312 -1.505) 5.861 10.809 ( 1.981 2.590 0.465) 3.294 10.820 ( 1.295 1.971 0.171) 2.365 10.859 ( 1.819 1.098 -3.070) 3.734 10.881 ( 0.257 1.254 -4.125) 4.319 11.257 ( 0.781 0.166 7.322) 7.365 11.295 ( -2.527 -0.595 7.206) 7.660 11.388 ( 0.499 1.099 -4.266) 4.434 11.425 ( -2.787 -1.224 -4.406) 5.355 12.013 ( -1.029 0.098 5.698) 5.791 12.044 ( -4.092 -1.046 6.199) 7.501 12.210 ( -0.071 0.080 -12.749) 12.750 12.246 ( -3.490 -0.156 -12.637) 13.111 12.856 ( 0.405 1.646 11.778) 11.899 12.875 ( -1.597 0.828 13.782) 13.899 13.014 ( 1.444 2.524 -3.171) 4.302 13.055 ( -2.665 2.689 -1.927) 4.248 13.151 ( 0.862 1.938 0.948) 2.324 13.181 ( -2.221 -0.820 1.295) 2.698 13.255 ( 0.087 0.859 -9.491) 9.530 13.277 ( -2.116 -0.534 -7.899) 8.195 13.888 ( 1.991 -0.184 12.912) 13.066 13.922 ( -1.412 0.275 13.159) 13.237 14.140 ( 1.668 0.955 -9.447) 9.640 14.165 ( -0.783 1.404 -8.477) 8.629 14.707 ( 1.700 -0.780 3.734) 4.176 14.711 ( 1.367 -1.252 3.180) 3.680 14.788 ( 1.554 -0.120 -3.305) 3.654 14.793 ( 0.939 -0.596 -3.595) 3.763 17.571 ( 2.456 7.362 2.709) 8.220 17.613 ( -1.966 3.683 2.588) 4.912 17.637 ( 2.197 7.792 -2.911) 8.603 17.677 ( -1.982 4.407 -2.789) 5.579 18.395 ( 2.692 0.449 1.567) 3.147 18.419 ( 0.643 -1.124 0.772) 1.508 18.434 ( 1.332 -0.412 -0.962) 1.694 18.450 ( -0.032 -1.312 -1.096) 1.710 19.442 ( 1.254 1.636 0.575) 2.140 19.454 ( 0.471 1.897 0.271) 1.974 19.467 ( -0.148 0.873 -0.310) 0.938 19.481 ( -1.029 1.065 -0.708) 1.641 22.374 ( 3.887 8.168 10.012) 13.493 22.415 ( -0.095 5.871 9.543) 11.205 22.640 ( 0.752 8.781 -12.892) 15.616 22.661 ( -1.276 8.131 -11.877) 14.450 23.893 ( 2.862 -6.820 16.340) 17.936 23.926 ( -0.515 -8.823 17.007) 19.167 24.287 ( 1.614 -4.485 -17.587) 18.222 24.327 ( -2.466 -6.782 -17.597) 19.019 25.451 ( 3.486 1.971 6.074) 7.275 25.539 ( -5.312 1.766 7.129) 9.064 25.569 ( 2.635 2.638 -4.373) 5.747 25.639 ( -4.556 2.290 -2.185) 5.547 26.805 ( 2.503 -0.453 2.118) 3.310 26.855 ( 0.474 -0.312 0.295) 0.640 26.866 ( -0.847 -2.259 1.612) 2.901 26.950 ( -6.127 -6.628 -3.485) 9.676 =================== 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 3/26244 10.0 148.495 120.283 86.036 0.000 0.000 -0.000 3/26244 20.0 68.747 58.632 41.596 0.000 0.000 -0.000 3/26244 30.0 40.556 40.377 28.315 0.000 0.000 -0.000 3/26244 40.0 26.856 29.548 21.070 0.000 0.000 -0.000 3/26244 50.0 19.462 22.731 16.421 0.000 0.000 -0.000 3/26244 60.0 15.059 18.269 13.252 0.000 0.000 -0.000 3/26244 70.0 12.193 15.190 10.995 0.000 0.000 -0.000 3/26244 80.0 10.193 12.956 9.328 0.000 0.000 -0.000 3/26244 90.0 8.722 11.268 8.058 0.000 0.000 -0.000 3/26244 100.0 7.599 9.952 7.066 0.000 0.000 -0.000 3/26244 110.0 6.718 8.902 6.277 0.000 0.000 -0.000 3/26244 120.0 6.011 8.047 5.637 0.000 0.000 -0.000 3/26244 130.0 5.435 7.341 5.112 0.000 0.000 -0.000 3/26244 140.0 4.957 6.751 4.674 0.000 0.000 -0.000 3/26244 150.0 4.557 6.250 4.306 0.000 0.000 -0.000 3/26244 160.0 4.218 5.822 3.992 0.000 0.000 -0.000 3/26244 170.0 3.927 5.452 3.724 0.000 0.000 -0.000 3/26244 180.0 3.675 5.130 3.491 0.000 0.000 -0.000 3/26244 190.0 3.455 4.848 3.288 0.000 0.000 -0.000 3/26244 200.0 3.262 4.598 3.109 0.000 0.000 -0.000 3/26244 210.0 3.091 4.375 2.951 0.000 0.000 -0.000 3/26244 220.0 2.939 4.175 2.810 0.000 0.000 -0.000 3/26244 230.0 2.802 3.995 2.684 0.000 0.000 -0.000 3/26244 240.0 2.679 3.832 2.570 0.000 0.000 -0.000 3/26244 250.0 2.568 3.683 2.467 0.000 0.000 -0.000 3/26244 260.0 2.466 3.547 2.373 0.000 0.000 -0.000 3/26244 270.0 2.373 3.421 2.287 0.000 0.000 -0.000 3/26244 280.0 2.287 3.305 2.207 0.000 0.000 -0.000 3/26244 290.0 2.208 3.198 2.134 0.000 0.000 -0.000 3/26244 300.0 2.135 3.098 2.066 0.000 0.000 -0.000 3/26244 310.0 2.067 3.005 2.003 0.000 0.000 -0.000 3/26244 320.0 2.003 2.918 1.945 0.000 0.000 -0.000 3/26244 330.0 1.944 2.836 1.889 0.000 0.000 -0.000 3/26244 340.0 1.888 2.759 1.838 0.000 0.000 -0.000 3/26244 350.0 1.836 2.686 1.789 0.000 0.000 -0.000 3/26244 360.0 1.787 2.617 1.743 0.000 0.000 -0.000 3/26244 370.0 1.740 2.552 1.700 0.000 0.000 -0.000 3/26244 380.0 1.696 2.491 1.659 0.000 0.000 -0.000 3/26244 390.0 1.655 2.432 1.620 0.000 0.000 -0.000 3/26244 400.0 1.615 2.376 1.583 0.000 0.000 -0.000 3/26244 410.0 1.578 2.323 1.547 0.000 0.000 -0.000 3/26244 420.0 1.542 2.272 1.514 0.000 0.000 -0.000 3/26244 430.0 1.508 2.223 1.482 0.000 0.000 -0.000 3/26244 440.0 1.475 2.177 1.451 0.000 0.000 -0.000 3/26244 450.0 1.444 2.132 1.421 0.000 0.000 -0.000 3/26244 460.0 1.414 2.090 1.393 0.000 0.000 -0.000 3/26244 470.0 1.386 2.049 1.366 0.000 0.000 -0.000 3/26244 480.0 1.359 2.009 1.340 0.000 0.000 -0.000 3/26244 490.0 1.332 1.971 1.315 0.000 0.000 -0.000 3/26244 500.0 1.307 1.935 1.291 0.000 0.000 -0.000 3/26244 510.0 1.283 1.900 1.268 0.000 0.000 -0.000 3/26244 520.0 1.259 1.866 1.245 0.000 0.000 -0.000 3/26244 530.0 1.237 1.833 1.224 0.000 0.000 -0.000 3/26244 540.0 1.215 1.802 1.203 0.000 0.000 -0.000 3/26244 550.0 1.194 1.771 1.183 0.000 0.000 -0.000 3/26244 560.0 1.174 1.742 1.163 0.000 0.000 -0.000 3/26244 570.0 1.154 1.713 1.144 0.000 0.000 -0.000 3/26244 580.0 1.135 1.686 1.126 0.000 0.000 -0.000 3/26244 590.0 1.117 1.659 1.108 0.000 0.000 -0.000 3/26244 600.0 1.099 1.633 1.091 0.000 0.000 -0.000 3/26244 610.0 1.082 1.608 1.075 0.000 0.000 -0.000 3/26244 620.0 1.065 1.584 1.058 0.000 0.000 -0.000 3/26244 630.0 1.049 1.560 1.043 0.000 0.000 -0.000 3/26244 640.0 1.033 1.537 1.028 0.000 0.000 -0.000 3/26244 650.0 1.018 1.515 1.013 0.000 0.000 -0.000 3/26244 660.0 1.004 1.493 0.999 0.000 0.000 -0.000 3/26244 670.0 0.989 1.472 0.985 0.000 0.000 -0.000 3/26244 680.0 0.975 1.452 0.971 0.000 0.000 -0.000 3/26244 690.0 0.962 1.432 0.958 0.000 0.000 -0.000 3/26244 700.0 0.949 1.412 0.945 0.000 0.000 -0.000 3/26244 710.0 0.936 1.394 0.932 0.000 0.000 -0.000 3/26244 720.0 0.923 1.375 0.920 0.000 0.000 -0.000 3/26244 730.0 0.911 1.357 0.908 0.000 0.000 -0.000 3/26244 740.0 0.899 1.340 0.897 0.000 0.000 -0.000 3/26244 750.0 0.888 1.323 0.886 0.000 0.000 -0.000 3/26244 760.0 0.876 1.306 0.875 0.000 0.000 -0.000 3/26244 770.0 0.866 1.290 0.864 0.000 0.000 -0.000 3/26244 780.0 0.855 1.274 0.853 0.000 0.000 -0.000 3/26244 790.0 0.844 1.259 0.843 0.000 0.000 -0.000 3/26244 800.0 0.834 1.244 0.833 0.000 0.000 -0.000 3/26244 810.0 0.824 1.229 0.823 0.000 0.000 -0.000 3/26244 820.0 0.815 1.215 0.814 0.000 0.000 -0.000 3/26244 830.0 0.805 1.201 0.804 0.000 0.000 -0.000 3/26244 840.0 0.796 1.187 0.795 0.000 0.000 -0.000 3/26244 850.0 0.787 1.174 0.786 0.000 0.000 -0.000 3/26244 860.0 0.778 1.161 0.778 0.000 0.000 -0.000 3/26244 870.0 0.769 1.148 0.769 0.000 0.000 -0.000 3/26244 880.0 0.761 1.135 0.761 0.000 0.000 -0.000 3/26244 890.0 0.752 1.123 0.753 0.000 0.000 -0.000 3/26244 900.0 0.744 1.111 0.745 0.000 0.000 -0.000 3/26244 910.0 0.736 1.099 0.737 0.000 0.000 -0.000 3/26244 920.0 0.729 1.088 0.729 0.000 0.000 -0.000 3/26244 930.0 0.721 1.076 0.722 0.000 0.000 -0.000 3/26244 940.0 0.714 1.065 0.714 0.000 0.000 -0.000 3/26244 950.0 0.706 1.054 0.707 0.000 0.000 -0.000 3/26244 960.0 0.699 1.044 0.700 0.000 0.000 -0.000 3/26244 970.0 0.692 1.033 0.693 0.000 0.000 -0.000 3/26244 980.0 0.685 1.023 0.686 0.000 0.000 -0.000 3/26244 990.0 0.678 1.013 0.680 0.000 0.000 -0.000 3/26244 1000.0 0.672 1.003 0.673 0.000 0.000 -0.000 3/26244 Thermal conductivity related properties were written into "kappa-m993.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 02:49:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|