----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:47:34]------------------------- 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: P6_3/mmc (194) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.863183233751558 0.000000000000000 0.000000000000000 b -2.931591616875779 5.077665627471843 0.000000000000000 c 0.000000000000000 0.000000000000000 14.345267480000000 Atomic positions (fractional): *1 O 0.66911949036115 0.83455974518057 0.40938412410429 15.999 2 O 0.16544025481943 0.83455974518057 0.40938412410429 15.999 3 O 0.16544025481943 0.33088050963885 0.40938412410429 15.999 4 O 0.83455974518057 0.66911949036115 0.90938412410429 15.999 5 O 0.83455974518057 0.16544025481943 0.59061587589571 15.999 6 O 0.33088050963885 0.16544025481943 0.90938412410429 15.999 7 O 0.83455974518057 0.16544025481943 0.90938412410429 15.999 8 O 0.66911949036115 0.83455974518057 0.09061587589571 15.999 9 O 0.16544025481943 0.33088050963885 0.09061587589571 15.999 10 O 0.83455974518057 0.66911949036115 0.59061587589571 15.999 *11 O 0.85580430241383 0.14419569758617 0.25000000000000 15.999 12 O 0.71160860482766 0.85580430241383 0.75000000000000 15.999 13 O 0.14419569758617 0.28839139517234 0.75000000000000 15.999 14 O 0.85580430241383 0.71160860482766 0.25000000000000 15.999 15 O 0.28839139517234 0.14419569758617 0.25000000000000 15.999 16 O 0.14419569758617 0.85580430241383 0.75000000000000 15.999 17 O 0.16544025481943 0.83455974518057 0.09061587589571 15.999 18 O 0.33088050963885 0.16544025481943 0.59061587589571 15.999 *19 Te 0.00000000000000 0.00000000000000 0.35085931024876 127.600 20 Te 0.00000000000000 0.00000000000000 0.85085931024876 127.600 21 Te 0.00000000000000 0.00000000000000 0.64914068975124 127.600 22 Te 0.00000000000000 0.00000000000000 0.14914068975124 127.600 *23 Ba 0.66666666666667 0.33333333333333 0.43904659660139 137.327 24 Ba 0.33333333333333 0.66666666666667 0.93904659660139 137.327 25 Ba 0.33333333333333 0.66666666666667 0.56095340339861 137.327 26 Ba 0.66666666666667 0.33333333333333 0.06095340339861 137.327 *27 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 28 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.863183233751558 0.000000000000000 0.000000000000000 b -2.931591616875779 5.077665627471843 0.000000000000000 c 0.000000000000000 0.000000000000000 14.345267480000000 Atomic positions (fractional): *1 O 0.66911949036115 0.83455974518057 0.40938412410429 15.999 > 1 2 O 0.16544025481943 0.83455974518057 0.40938412410429 15.999 > 2 3 O 0.16544025481943 0.33088050963885 0.40938412410429 15.999 > 3 4 O 0.83455974518057 0.66911949036115 0.90938412410429 15.999 > 4 5 O 0.83455974518057 0.16544025481943 0.59061587589571 15.999 > 5 6 O 0.33088050963885 0.16544025481943 0.90938412410429 15.999 > 6 7 O 0.83455974518057 0.16544025481943 0.90938412410429 15.999 > 7 8 O 0.66911949036115 0.83455974518057 0.09061587589571 15.999 > 8 9 O 0.16544025481943 0.33088050963885 0.09061587589571 15.999 > 9 10 O 0.83455974518057 0.66911949036115 0.59061587589571 15.999 > 10 *11 O 0.85580430241383 0.14419569758617 0.25000000000000 15.999 > 11 12 O 0.71160860482766 0.85580430241383 0.75000000000000 15.999 > 12 13 O 0.14419569758617 0.28839139517234 0.75000000000000 15.999 > 13 14 O 0.85580430241383 0.71160860482766 0.25000000000000 15.999 > 14 15 O 0.28839139517234 0.14419569758617 0.25000000000000 15.999 > 15 16 O 0.14419569758617 0.85580430241383 0.75000000000000 15.999 > 16 17 O 0.16544025481943 0.83455974518057 0.09061587589571 15.999 > 17 18 O 0.33088050963885 0.16544025481943 0.59061587589571 15.999 > 18 *19 Te 0.00000000000000 0.00000000000000 0.35085931024876 127.600 > 19 20 Te 0.00000000000000 0.00000000000000 0.85085931024876 127.600 > 20 21 Te 0.00000000000000 0.00000000000000 0.64914068975124 127.600 > 21 22 Te 0.00000000000000 0.00000000000000 0.14914068975124 127.600 > 22 *23 Ba 0.66666666666667 0.33333333333333 0.43904659660139 137.327 > 23 24 Ba 0.33333333333333 0.66666666666667 0.93904659660139 137.327 > 24 25 Ba 0.33333333333333 0.66666666666667 0.56095340339861 137.327 > 25 26 Ba 0.66666666666667 0.33333333333333 0.06095340339861 137.327 > 26 *27 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 > 27 28 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.726366467503116 0.000000000000000 0.000000000000000 b -5.863183233751558 10.155331254943686 0.000000000000000 c 0.000000000000000 0.000000000000000 14.345267480000000 Atomic positions (fractional): *1 O 0.33455974518058 0.41727987259029 0.40938412410429 15.999 > 1 2 O 0.83455974518058 0.41727987259029 0.40938412410429 15.999 > 1 3 O 0.33455974518058 0.91727987259029 0.40938412410429 15.999 > 1 4 O 0.83455974518058 0.91727987259029 0.40938412410429 15.999 > 1 5 O 0.08272012740971 0.41727987259029 0.40938412410429 15.999 > 2 6 O 0.58272012740971 0.41727987259029 0.40938412410429 15.999 > 2 7 O 0.08272012740971 0.91727987259029 0.40938412410429 15.999 > 2 8 O 0.58272012740971 0.91727987259029 0.40938412410429 15.999 > 2 9 O 0.08272012740971 0.16544025481943 0.40938412410429 15.999 > 3 10 O 0.58272012740971 0.16544025481943 0.40938412410429 15.999 > 3 11 O 0.08272012740971 0.66544025481943 0.40938412410429 15.999 > 3 12 O 0.58272012740971 0.66544025481943 0.40938412410429 15.999 > 3 13 O 0.41727987259029 0.33455974518058 0.90938412410429 15.999 > 4 14 O 0.91727987259029 0.33455974518058 0.90938412410429 15.999 > 4 15 O 0.41727987259029 0.83455974518058 0.90938412410429 15.999 > 4 16 O 0.91727987259029 0.83455974518058 0.90938412410429 15.999 > 4 17 O 0.41727987259029 0.08272012740971 0.59061587589571 15.999 > 5 18 O 0.91727987259029 0.08272012740971 0.59061587589571 15.999 > 5 19 O 0.41727987259029 0.58272012740971 0.59061587589571 15.999 > 5 20 O 0.91727987259029 0.58272012740971 0.59061587589571 15.999 > 5 21 O 0.16544025481943 0.08272012740971 0.90938412410429 15.999 > 6 22 O 0.66544025481943 0.08272012740971 0.90938412410429 15.999 > 6 23 O 0.16544025481943 0.58272012740971 0.90938412410429 15.999 > 6 24 O 0.66544025481943 0.58272012740971 0.90938412410429 15.999 > 6 25 O 0.41727987259029 0.08272012740971 0.90938412410429 15.999 > 7 26 O 0.91727987259029 0.08272012740971 0.90938412410429 15.999 > 7 27 O 0.41727987259029 0.58272012740971 0.90938412410429 15.999 > 7 28 O 0.91727987259029 0.58272012740971 0.90938412410429 15.999 > 7 29 O 0.33455974518058 0.41727987259029 0.09061587589571 15.999 > 8 30 O 0.83455974518058 0.41727987259029 0.09061587589571 15.999 > 8 31 O 0.33455974518058 0.91727987259029 0.09061587589571 15.999 > 8 32 O 0.83455974518058 0.91727987259029 0.09061587589571 15.999 > 8 33 O 0.08272012740971 0.16544025481943 0.09061587589571 15.999 > 9 34 O 0.58272012740971 0.16544025481943 0.09061587589571 15.999 > 9 35 O 0.08272012740971 0.66544025481943 0.09061587589571 15.999 > 9 36 O 0.58272012740971 0.66544025481943 0.09061587589571 15.999 > 9 37 O 0.41727987259029 0.33455974518058 0.59061587589571 15.999 > 10 38 O 0.91727987259029 0.33455974518058 0.59061587589571 15.999 > 10 39 O 0.41727987259029 0.83455974518058 0.59061587589571 15.999 > 10 40 O 0.91727987259029 0.83455974518058 0.59061587589571 15.999 > 10 *41 O 0.42790215120691 0.07209784879309 0.25000000000000 15.999 > 11 42 O 0.92790215120691 0.07209784879309 0.25000000000000 15.999 > 11 43 O 0.42790215120691 0.57209784879309 0.25000000000000 15.999 > 11 44 O 0.92790215120691 0.57209784879309 0.25000000000000 15.999 > 11 45 O 0.35580430241383 0.42790215120691 0.75000000000000 15.999 > 12 46 O 0.85580430241383 0.42790215120691 0.75000000000000 15.999 > 12 47 O 0.35580430241383 0.92790215120691 0.75000000000000 15.999 > 12 48 O 0.85580430241383 0.92790215120691 0.75000000000000 15.999 > 12 49 O 0.07209784879309 0.14419569758617 0.75000000000000 15.999 > 13 50 O 0.57209784879309 0.14419569758617 0.75000000000000 15.999 > 13 51 O 0.07209784879309 0.64419569758617 0.75000000000000 15.999 > 13 52 O 0.57209784879309 0.64419569758617 0.75000000000000 15.999 > 13 53 O 0.42790215120691 0.35580430241383 0.25000000000000 15.999 > 14 54 O 0.92790215120691 0.35580430241383 0.25000000000000 15.999 > 14 55 O 0.42790215120691 0.85580430241383 0.25000000000000 15.999 > 14 56 O 0.92790215120691 0.85580430241383 0.25000000000000 15.999 > 14 57 O 0.14419569758617 0.07209784879309 0.25000000000000 15.999 > 15 58 O 0.64419569758617 0.07209784879309 0.25000000000000 15.999 > 15 59 O 0.14419569758617 0.57209784879309 0.25000000000000 15.999 > 15 60 O 0.64419569758617 0.57209784879309 0.25000000000000 15.999 > 15 61 O 0.07209784879309 0.42790215120691 0.75000000000000 15.999 > 16 62 O 0.57209784879309 0.42790215120691 0.75000000000000 15.999 > 16 63 O 0.07209784879309 0.92790215120691 0.75000000000000 15.999 > 16 64 O 0.57209784879309 0.92790215120691 0.75000000000000 15.999 > 16 65 O 0.08272012740971 0.41727987259029 0.09061587589571 15.999 > 17 66 O 0.58272012740971 0.41727987259029 0.09061587589571 15.999 > 17 67 O 0.08272012740971 0.91727987259029 0.09061587589571 15.999 > 17 68 O 0.58272012740971 0.91727987259029 0.09061587589571 15.999 > 17 69 O 0.16544025481943 0.08272012740971 0.59061587589571 15.999 > 18 70 O 0.66544025481943 0.08272012740971 0.59061587589571 15.999 > 18 71 O 0.16544025481943 0.58272012740971 0.59061587589571 15.999 > 18 72 O 0.66544025481943 0.58272012740971 0.59061587589571 15.999 > 18 *73 Te 0.00000000000000 0.00000000000000 0.35085931024876 127.600 > 19 74 Te 0.50000000000000 0.00000000000000 0.35085931024876 127.600 > 19 75 Te 0.00000000000000 0.50000000000000 0.35085931024876 127.600 > 19 76 Te 0.50000000000000 0.50000000000000 0.35085931024876 127.600 > 19 77 Te 0.00000000000000 0.00000000000000 0.85085931024876 127.600 > 20 78 Te 0.50000000000000 0.00000000000000 0.85085931024876 127.600 > 20 79 Te 0.00000000000000 0.50000000000000 0.85085931024876 127.600 > 20 80 Te 0.50000000000000 0.50000000000000 0.85085931024876 127.600 > 20 81 Te 0.00000000000000 0.00000000000000 0.64914068975124 127.600 > 21 82 Te 0.50000000000000 0.00000000000000 0.64914068975124 127.600 > 21 83 Te 0.00000000000000 0.50000000000000 0.64914068975124 127.600 > 21 84 Te 0.50000000000000 0.50000000000000 0.64914068975124 127.600 > 21 85 Te 0.00000000000000 0.00000000000000 0.14914068975124 127.600 > 22 86 Te 0.50000000000000 0.00000000000000 0.14914068975124 127.600 > 22 87 Te 0.00000000000000 0.50000000000000 0.14914068975124 127.600 > 22 88 Te 0.50000000000000 0.50000000000000 0.14914068975124 127.600 > 22 *89 Ba 0.33333333333333 0.16666666666667 0.43904659660139 137.327 > 23 90 Ba 0.83333333333333 0.16666666666667 0.43904659660139 137.327 > 23 91 Ba 0.33333333333333 0.66666666666667 0.43904659660139 137.327 > 23 92 Ba 0.83333333333333 0.66666666666667 0.43904659660139 137.327 > 23 93 Ba 0.16666666666667 0.33333333333333 0.93904659660139 137.327 > 24 94 Ba 0.66666666666667 0.33333333333333 0.93904659660139 137.327 > 24 95 Ba 0.16666666666667 0.83333333333333 0.93904659660139 137.327 > 24 96 Ba 0.66666666666667 0.83333333333333 0.93904659660139 137.327 > 24 97 Ba 0.16666666666667 0.33333333333333 0.56095340339861 137.327 > 25 98 Ba 0.66666666666667 0.33333333333333 0.56095340339861 137.327 > 25 99 Ba 0.16666666666667 0.83333333333333 0.56095340339861 137.327 > 25 100 Ba 0.66666666666667 0.83333333333333 0.56095340339861 137.327 > 25 101 Ba 0.33333333333333 0.16666666666667 0.06095340339861 137.327 > 26 102 Ba 0.83333333333333 0.16666666666667 0.06095340339861 137.327 > 26 103 Ba 0.33333333333333 0.66666666666667 0.06095340339861 137.327 > 26 104 Ba 0.83333333333333 0.66666666666667 0.06095340339861 137.327 > 26 *105 Ba 0.16666666666667 0.33333333333333 0.25000000000000 137.327 > 27 106 Ba 0.66666666666667 0.33333333333333 0.25000000000000 137.327 > 27 107 Ba 0.16666666666667 0.83333333333333 0.25000000000000 137.327 > 27 108 Ba 0.66666666666667 0.83333333333333 0.25000000000000 137.327 > 27 109 Ba 0.33333333333333 0.16666666666667 0.75000000000000 137.327 > 28 110 Ba 0.83333333333333 0.16666666666667 0.75000000000000 137.327 > 28 111 Ba 0.33333333333333 0.66666666666667 0.75000000000000 137.327 > 28 112 Ba 0.83333333333333 0.66666666666667 0.75000000000000 137.327 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9094543 0.0000000 0.0000000 0.0000000 3.9094543 0.0000000 0.0000000 0.0000000 4.0012996 -------------------------- Born effective charges -------------------------- 1 O -2.1203962 -0.2835543 0.3855454 -0.2835543 -1.7929758 0.2225947 0.4685126 0.2704959 -1.9255602 2 O -2.1203962 0.2835543 -0.3855454 0.2835543 -1.7929758 0.2225947 -0.4685126 0.2704959 -1.9255602 3 O -1.6292657 -0.0000000 -0.0000000 -0.0000000 -2.2841063 -0.4451894 0.0000000 -0.5409918 -1.9255602 4 O -1.6292657 -0.0000000 0.0000000 -0.0000000 -2.2841063 0.4451894 0.0000000 0.5409918 -1.9255602 5 O -2.1203962 0.2835543 -0.3855454 0.2835543 -1.7929758 0.2225947 -0.4685126 0.2704959 -1.9255602 6 O -2.1203962 -0.2835543 -0.3855454 -0.2835543 -1.7929758 -0.2225947 -0.4685126 -0.2704959 -1.9255602 7 O -2.1203962 0.2835543 0.3855454 0.2835543 -1.7929758 -0.2225947 0.4685126 -0.2704959 -1.9255602 8 O -2.1203962 -0.2835543 -0.3855454 -0.2835543 -1.7929758 -0.2225947 -0.4685126 -0.2704959 -1.9255602 9 O -1.6292657 -0.0000000 0.0000000 -0.0000000 -2.2841063 0.4451894 0.0000000 0.5409918 -1.9255602 10 O -1.6292657 -0.0000000 -0.0000000 -0.0000000 -2.2841063 -0.4451894 0.0000000 -0.5409918 -1.9255602 11 O -1.6716772 0.0792005 0.0000000 0.0792005 -1.5802244 0.0000000 0.0000000 -0.0000000 -2.2964851 12 O -1.6716772 -0.0792005 0.0000000 -0.0792005 -1.5802244 0.0000000 0.0000000 -0.0000000 -2.2964851 13 O -1.5344979 -0.0000000 0.0000000 -0.0000000 -1.7174036 0.0000000 0.0000000 -0.0000000 -2.2964851 14 O -1.5344979 -0.0000000 0.0000000 -0.0000000 -1.7174036 0.0000000 0.0000000 -0.0000000 -2.2964851 15 O -1.6716772 -0.0792005 0.0000000 -0.0792005 -1.5802244 0.0000000 0.0000000 -0.0000000 -2.2964851 16 O -1.6716772 0.0792005 0.0000000 0.0792005 -1.5802244 0.0000000 0.0000000 -0.0000000 -2.2964851 17 O -2.1203962 0.2835543 0.3855454 0.2835543 -1.7929758 -0.2225947 0.4685126 -0.2704959 -1.9255602 18 O -2.1203962 -0.2835543 0.3855454 -0.2835543 -1.7929758 0.2225947 0.4685126 0.2704959 -1.9255602 19 Te 3.8906886 0.0000000 0.0000000 -0.0000000 3.8906886 0.0000000 0.0000000 -0.0000000 5.1194120 20 Te 3.8906886 0.0000000 0.0000000 -0.0000000 3.8906886 0.0000000 0.0000000 -0.0000000 5.1194120 21 Te 3.8906886 0.0000000 0.0000000 -0.0000000 3.8906886 0.0000000 0.0000000 -0.0000000 5.1194120 22 Te 3.8906886 0.0000000 0.0000000 -0.0000000 3.8906886 0.0000000 0.0000000 -0.0000000 5.1194120 23 Ba 3.0286843 0.0000000 0.0000000 -0.0000000 3.0286843 0.0000000 0.0000000 -0.0000000 2.9420559 24 Ba 3.0286843 0.0000000 0.0000000 -0.0000000 3.0286843 0.0000000 0.0000000 -0.0000000 2.9420559 25 Ba 3.0286843 0.0000000 0.0000000 -0.0000000 3.0286843 0.0000000 0.0000000 -0.0000000 2.9420559 26 Ba 3.0286843 0.0000000 0.0000000 -0.0000000 3.0286843 0.0000000 0.0000000 -0.0000000 2.9420559 27 Ba 2.7792226 -0.0000000 0.0000000 -0.0000000 2.7792226 0.0000000 0.0000000 -0.0000000 2.3198806 28 Ba 2.7792226 -0.0000000 0.0000000 -0.0000000 2.7792226 0.0000000 0.0000000 -0.0000000 2.3198806 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 698 Number of blocks in projector: 433 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 332 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 134 Use standard eigh solver. Tree of FC basis block matrices: - (698, 684), data: False |-- (134, 129), data: True |-- (232, 230), data: True |-- (332, 325), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 160 - Time: 0.579 Solver_block: 160 / 160 - Time: 0.388 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.984 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 698 Number of blocks in projector: 433 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 332 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 134 Use standard eigh solver. Tree of FC basis block matrices: - (698, 684), data: False |-- (134, 129), data: True |-- (232, 230), data: True |-- (332, 325), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:47:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:47:43]------------------------- 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: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.863183233751558 0.000000000000000 0.000000000000000 b -2.931591616875779 5.077665627471843 0.000000000000000 c 0.000000000000000 0.000000000000000 14.345267480000000 Atomic positions (fractional): 1 O 0.66911949036115 0.83455974518057 0.40938412410429 15.999 2 O 0.16544025481943 0.83455974518057 0.40938412410429 15.999 3 O 0.16544025481943 0.33088050963885 0.40938412410429 15.999 4 O 0.83455974518057 0.66911949036115 0.90938412410429 15.999 5 O 0.83455974518057 0.16544025481943 0.59061587589571 15.999 6 O 0.33088050963885 0.16544025481943 0.90938412410429 15.999 7 O 0.83455974518057 0.16544025481943 0.90938412410429 15.999 8 O 0.66911949036115 0.83455974518057 0.09061587589571 15.999 9 O 0.16544025481943 0.33088050963885 0.09061587589571 15.999 10 O 0.83455974518057 0.66911949036115 0.59061587589571 15.999 11 O 0.85580430241383 0.14419569758617 0.25000000000000 15.999 12 O 0.71160860482766 0.85580430241383 0.75000000000000 15.999 13 O 0.14419569758617 0.28839139517234 0.75000000000000 15.999 14 O 0.85580430241383 0.71160860482766 0.25000000000000 15.999 15 O 0.28839139517234 0.14419569758617 0.25000000000000 15.999 16 O 0.14419569758617 0.85580430241383 0.75000000000000 15.999 17 O 0.16544025481943 0.83455974518057 0.09061587589571 15.999 18 O 0.33088050963885 0.16544025481943 0.59061587589571 15.999 19 Te 0.00000000000000 0.00000000000000 0.35085931024876 127.600 20 Te 0.00000000000000 0.00000000000000 0.85085931024876 127.600 21 Te 0.00000000000000 0.00000000000000 0.64914068975124 127.600 22 Te 0.00000000000000 0.00000000000000 0.14914068975124 127.600 23 Ba 0.66666666666667 0.33333333333333 0.43904659660139 137.327 24 Ba 0.33333333333333 0.66666666666667 0.93904659660139 137.327 25 Ba 0.33333333333333 0.66666666666667 0.56095340339861 137.327 26 Ba 0.66666666666667 0.33333333333333 0.06095340339861 137.327 27 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 28 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.726366467503116 0.000000000000000 0.000000000000000 b -5.863183233751558 10.155331254943686 0.000000000000000 c 0.000000000000000 0.000000000000000 14.345267480000000 Atomic positions (fractional): 1 O 0.33455974518058 0.41727987259029 0.40938412410429 15.999 > 1 2 O 0.83455974518058 0.41727987259029 0.40938412410429 15.999 > 1 3 O 0.33455974518058 0.91727987259029 0.40938412410429 15.999 > 1 4 O 0.83455974518058 0.91727987259029 0.40938412410429 15.999 > 1 5 O 0.08272012740971 0.41727987259029 0.40938412410429 15.999 > 5 6 O 0.58272012740971 0.41727987259029 0.40938412410429 15.999 > 5 7 O 0.08272012740971 0.91727987259029 0.40938412410429 15.999 > 5 8 O 0.58272012740971 0.91727987259029 0.40938412410429 15.999 > 5 9 O 0.08272012740971 0.16544025481943 0.40938412410429 15.999 > 9 10 O 0.58272012740971 0.16544025481943 0.40938412410429 15.999 > 9 11 O 0.08272012740971 0.66544025481943 0.40938412410429 15.999 > 9 12 O 0.58272012740971 0.66544025481943 0.40938412410429 15.999 > 9 13 O 0.41727987259029 0.33455974518058 0.90938412410429 15.999 > 13 14 O 0.91727987259029 0.33455974518058 0.90938412410429 15.999 > 13 15 O 0.41727987259029 0.83455974518058 0.90938412410429 15.999 > 13 16 O 0.91727987259029 0.83455974518058 0.90938412410429 15.999 > 13 17 O 0.41727987259029 0.08272012740971 0.59061587589571 15.999 > 17 18 O 0.91727987259029 0.08272012740971 0.59061587589571 15.999 > 17 19 O 0.41727987259029 0.58272012740971 0.59061587589571 15.999 > 17 20 O 0.91727987259029 0.58272012740971 0.59061587589571 15.999 > 17 21 O 0.16544025481943 0.08272012740971 0.90938412410429 15.999 > 21 22 O 0.66544025481943 0.08272012740971 0.90938412410429 15.999 > 21 23 O 0.16544025481943 0.58272012740971 0.90938412410429 15.999 > 21 24 O 0.66544025481943 0.58272012740971 0.90938412410429 15.999 > 21 25 O 0.41727987259029 0.08272012740971 0.90938412410429 15.999 > 25 26 O 0.91727987259029 0.08272012740971 0.90938412410429 15.999 > 25 27 O 0.41727987259029 0.58272012740971 0.90938412410429 15.999 > 25 28 O 0.91727987259029 0.58272012740971 0.90938412410429 15.999 > 25 29 O 0.33455974518058 0.41727987259029 0.09061587589571 15.999 > 29 30 O 0.83455974518058 0.41727987259029 0.09061587589571 15.999 > 29 31 O 0.33455974518058 0.91727987259029 0.09061587589571 15.999 > 29 32 O 0.83455974518058 0.91727987259029 0.09061587589571 15.999 > 29 33 O 0.08272012740971 0.16544025481943 0.09061587589571 15.999 > 33 34 O 0.58272012740971 0.16544025481943 0.09061587589571 15.999 > 33 35 O 0.08272012740971 0.66544025481943 0.09061587589571 15.999 > 33 36 O 0.58272012740971 0.66544025481943 0.09061587589571 15.999 > 33 37 O 0.41727987259029 0.33455974518058 0.59061587589571 15.999 > 37 38 O 0.91727987259029 0.33455974518058 0.59061587589571 15.999 > 37 39 O 0.41727987259029 0.83455974518058 0.59061587589571 15.999 > 37 40 O 0.91727987259029 0.83455974518058 0.59061587589571 15.999 > 37 41 O 0.42790215120691 0.07209784879309 0.25000000000000 15.999 > 41 42 O 0.92790215120691 0.07209784879309 0.25000000000000 15.999 > 41 43 O 0.42790215120691 0.57209784879309 0.25000000000000 15.999 > 41 44 O 0.92790215120691 0.57209784879309 0.25000000000000 15.999 > 41 45 O 0.35580430241383 0.42790215120691 0.75000000000000 15.999 > 45 46 O 0.85580430241383 0.42790215120691 0.75000000000000 15.999 > 45 47 O 0.35580430241383 0.92790215120691 0.75000000000000 15.999 > 45 48 O 0.85580430241383 0.92790215120691 0.75000000000000 15.999 > 45 49 O 0.07209784879309 0.14419569758617 0.75000000000000 15.999 > 49 50 O 0.57209784879309 0.14419569758617 0.75000000000000 15.999 > 49 51 O 0.07209784879309 0.64419569758617 0.75000000000000 15.999 > 49 52 O 0.57209784879309 0.64419569758617 0.75000000000000 15.999 > 49 53 O 0.42790215120691 0.35580430241383 0.25000000000000 15.999 > 53 54 O 0.92790215120691 0.35580430241383 0.25000000000000 15.999 > 53 55 O 0.42790215120691 0.85580430241383 0.25000000000000 15.999 > 53 56 O 0.92790215120691 0.85580430241383 0.25000000000000 15.999 > 53 57 O 0.14419569758617 0.07209784879309 0.25000000000000 15.999 > 57 58 O 0.64419569758617 0.07209784879309 0.25000000000000 15.999 > 57 59 O 0.14419569758617 0.57209784879309 0.25000000000000 15.999 > 57 60 O 0.64419569758617 0.57209784879309 0.25000000000000 15.999 > 57 61 O 0.07209784879309 0.42790215120691 0.75000000000000 15.999 > 61 62 O 0.57209784879309 0.42790215120691 0.75000000000000 15.999 > 61 63 O 0.07209784879309 0.92790215120691 0.75000000000000 15.999 > 61 64 O 0.57209784879309 0.92790215120691 0.75000000000000 15.999 > 61 65 O 0.08272012740971 0.41727987259029 0.09061587589571 15.999 > 65 66 O 0.58272012740971 0.41727987259029 0.09061587589571 15.999 > 65 67 O 0.08272012740971 0.91727987259029 0.09061587589571 15.999 > 65 68 O 0.58272012740971 0.91727987259029 0.09061587589571 15.999 > 65 69 O 0.16544025481943 0.08272012740971 0.59061587589571 15.999 > 69 70 O 0.66544025481943 0.08272012740971 0.59061587589571 15.999 > 69 71 O 0.16544025481943 0.58272012740971 0.59061587589571 15.999 > 69 72 O 0.66544025481943 0.58272012740971 0.59061587589571 15.999 > 69 73 Te 0.00000000000000 0.00000000000000 0.35085931024876 127.600 > 73 74 Te 0.50000000000000 0.00000000000000 0.35085931024876 127.600 > 73 75 Te 0.00000000000000 0.50000000000000 0.35085931024876 127.600 > 73 76 Te 0.50000000000000 0.50000000000000 0.35085931024876 127.600 > 73 77 Te 0.00000000000000 0.00000000000000 0.85085931024876 127.600 > 77 78 Te 0.50000000000000 0.00000000000000 0.85085931024876 127.600 > 77 79 Te 0.00000000000000 0.50000000000000 0.85085931024876 127.600 > 77 80 Te 0.50000000000000 0.50000000000000 0.85085931024876 127.600 > 77 81 Te 0.00000000000000 0.00000000000000 0.64914068975124 127.600 > 81 82 Te 0.50000000000000 0.00000000000000 0.64914068975124 127.600 > 81 83 Te 0.00000000000000 0.50000000000000 0.64914068975124 127.600 > 81 84 Te 0.50000000000000 0.50000000000000 0.64914068975124 127.600 > 81 85 Te 0.00000000000000 0.00000000000000 0.14914068975124 127.600 > 85 86 Te 0.50000000000000 0.00000000000000 0.14914068975124 127.600 > 85 87 Te 0.00000000000000 0.50000000000000 0.14914068975124 127.600 > 85 88 Te 0.50000000000000 0.50000000000000 0.14914068975124 127.600 > 85 89 Ba 0.33333333333333 0.16666666666667 0.43904659660139 137.327 > 89 90 Ba 0.83333333333333 0.16666666666667 0.43904659660139 137.327 > 89 91 Ba 0.33333333333333 0.66666666666667 0.43904659660139 137.327 > 89 92 Ba 0.83333333333333 0.66666666666667 0.43904659660139 137.327 > 89 93 Ba 0.16666666666667 0.33333333333333 0.93904659660139 137.327 > 93 94 Ba 0.66666666666667 0.33333333333333 0.93904659660139 137.327 > 93 95 Ba 0.16666666666667 0.83333333333333 0.93904659660139 137.327 > 93 96 Ba 0.66666666666667 0.83333333333333 0.93904659660139 137.327 > 93 97 Ba 0.16666666666667 0.33333333333333 0.56095340339861 137.327 > 97 98 Ba 0.66666666666667 0.33333333333333 0.56095340339861 137.327 > 97 99 Ba 0.16666666666667 0.83333333333333 0.56095340339861 137.327 > 97 100 Ba 0.66666666666667 0.83333333333333 0.56095340339861 137.327 > 97 101 Ba 0.33333333333333 0.16666666666667 0.06095340339861 137.327 > 101 102 Ba 0.83333333333333 0.16666666666667 0.06095340339861 137.327 > 101 103 Ba 0.33333333333333 0.66666666666667 0.06095340339861 137.327 > 101 104 Ba 0.83333333333333 0.66666666666667 0.06095340339861 137.327 > 101 105 Ba 0.16666666666667 0.33333333333333 0.25000000000000 137.327 > 105 106 Ba 0.66666666666667 0.33333333333333 0.25000000000000 137.327 > 105 107 Ba 0.16666666666667 0.83333333333333 0.25000000000000 137.327 > 105 108 Ba 0.66666666666667 0.83333333333333 0.25000000000000 137.327 > 105 109 Ba 0.33333333333333 0.16666666666667 0.75000000000000 137.327 > 109 110 Ba 0.83333333333333 0.16666666666667 0.75000000000000 137.327 > 109 111 Ba 0.33333333333333 0.66666666666667 0.75000000000000 137.327 > 109 112 Ba 0.83333333333333 0.66666666666667 0.75000000000000 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9094543 0.0000000 0.0000000 0.0000000 3.9094543 0.0000000 0.0000000 0.0000000 4.0012996 -------------------------- Born effective charges -------------------------- 1 O -2.1203962 -0.2835543 0.3855454 -0.2835543 -1.7929758 0.2225947 0.4685126 0.2704959 -1.9255602 2 O -2.1203962 0.2835543 -0.3855454 0.2835543 -1.7929758 0.2225947 -0.4685126 0.2704959 -1.9255602 3 O -1.6292657 -0.0000000 -0.0000000 -0.0000000 -2.2841063 -0.4451894 0.0000000 -0.5409918 -1.9255602 4 O -1.6292657 -0.0000000 0.0000000 -0.0000000 -2.2841063 0.4451894 0.0000000 0.5409918 -1.9255602 5 O -2.1203962 0.2835543 -0.3855454 0.2835543 -1.7929758 0.2225947 -0.4685126 0.2704959 -1.9255602 6 O -2.1203962 -0.2835543 -0.3855454 -0.2835543 -1.7929758 -0.2225947 -0.4685126 -0.2704959 -1.9255602 7 O -2.1203962 0.2835543 0.3855454 0.2835543 -1.7929758 -0.2225947 0.4685126 -0.2704959 -1.9255602 8 O -2.1203962 -0.2835543 -0.3855454 -0.2835543 -1.7929758 -0.2225947 -0.4685126 -0.2704959 -1.9255602 9 O -1.6292657 -0.0000000 0.0000000 -0.0000000 -2.2841063 0.4451894 0.0000000 0.5409918 -1.9255602 10 O -1.6292657 -0.0000000 -0.0000000 -0.0000000 -2.2841063 -0.4451894 0.0000000 -0.5409918 -1.9255602 11 O -1.6716772 0.0792005 0.0000000 0.0792005 -1.5802244 0.0000000 0.0000000 -0.0000000 -2.2964851 12 O -1.6716772 -0.0792005 0.0000000 -0.0792005 -1.5802244 0.0000000 0.0000000 -0.0000000 -2.2964851 13 O -1.5344979 -0.0000000 0.0000000 -0.0000000 -1.7174036 0.0000000 0.0000000 -0.0000000 -2.2964851 14 O -1.5344979 -0.0000000 0.0000000 -0.0000000 -1.7174036 0.0000000 0.0000000 -0.0000000 -2.2964851 15 O -1.6716772 -0.0792005 0.0000000 -0.0792005 -1.5802244 0.0000000 0.0000000 -0.0000000 -2.2964851 16 O -1.6716772 0.0792005 0.0000000 0.0792005 -1.5802244 0.0000000 0.0000000 -0.0000000 -2.2964851 17 O -2.1203962 0.2835543 0.3855454 0.2835543 -1.7929758 -0.2225947 0.4685126 -0.2704959 -1.9255602 18 O -2.1203962 -0.2835543 0.3855454 -0.2835543 -1.7929758 0.2225947 0.4685126 0.2704959 -1.9255602 19 Te 3.8906886 0.0000000 0.0000000 -0.0000000 3.8906886 0.0000000 0.0000000 -0.0000000 5.1194120 20 Te 3.8906886 0.0000000 0.0000000 -0.0000000 3.8906886 0.0000000 0.0000000 -0.0000000 5.1194120 21 Te 3.8906886 0.0000000 0.0000000 -0.0000000 3.8906886 0.0000000 0.0000000 -0.0000000 5.1194120 22 Te 3.8906886 0.0000000 0.0000000 -0.0000000 3.8906886 0.0000000 0.0000000 -0.0000000 5.1194120 23 Ba 3.0286843 0.0000000 0.0000000 -0.0000000 3.0286843 0.0000000 0.0000000 -0.0000000 2.9420559 24 Ba 3.0286843 0.0000000 0.0000000 -0.0000000 3.0286843 0.0000000 0.0000000 -0.0000000 2.9420559 25 Ba 3.0286843 0.0000000 0.0000000 -0.0000000 3.0286843 0.0000000 0.0000000 -0.0000000 2.9420559 26 Ba 3.0286843 0.0000000 0.0000000 -0.0000000 3.0286843 0.0000000 0.0000000 -0.0000000 2.9420559 27 Ba 2.7792226 -0.0000000 0.0000000 -0.0000000 2.7792226 0.0000000 0.0000000 -0.0000000 2.3198806 28 Ba 2.7792226 -0.0000000 0.0000000 -0.0000000 2.7792226 0.0000000 0.0000000 -0.0000000 2.3198806 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (zzz) 0.00000003 (zzz) 0.00000003 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:47:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:47:57]------------------------- 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: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.863183233751558 0.000000000000000 0.000000000000000 b -2.931591616875779 5.077665627471843 0.000000000000000 c 0.000000000000000 0.000000000000000 14.345267480000000 Atomic positions (fractional): 1 O 0.66911949036115 0.83455974518057 0.40938412410429 15.999 2 O 0.16544025481943 0.83455974518057 0.40938412410429 15.999 3 O 0.16544025481943 0.33088050963885 0.40938412410429 15.999 4 O 0.83455974518057 0.66911949036115 0.90938412410429 15.999 5 O 0.83455974518057 0.16544025481943 0.59061587589571 15.999 6 O 0.33088050963885 0.16544025481943 0.90938412410429 15.999 7 O 0.83455974518057 0.16544025481943 0.90938412410429 15.999 8 O 0.66911949036115 0.83455974518057 0.09061587589571 15.999 9 O 0.16544025481943 0.33088050963885 0.09061587589571 15.999 10 O 0.83455974518057 0.66911949036115 0.59061587589571 15.999 11 O 0.85580430241383 0.14419569758617 0.25000000000000 15.999 12 O 0.71160860482766 0.85580430241383 0.75000000000000 15.999 13 O 0.14419569758617 0.28839139517234 0.75000000000000 15.999 14 O 0.85580430241383 0.71160860482766 0.25000000000000 15.999 15 O 0.28839139517234 0.14419569758617 0.25000000000000 15.999 16 O 0.14419569758617 0.85580430241383 0.75000000000000 15.999 17 O 0.16544025481943 0.83455974518057 0.09061587589571 15.999 18 O 0.33088050963885 0.16544025481943 0.59061587589571 15.999 19 Te 0.00000000000000 0.00000000000000 0.35085931024876 127.600 20 Te 0.00000000000000 0.00000000000000 0.85085931024876 127.600 21 Te 0.00000000000000 0.00000000000000 0.64914068975124 127.600 22 Te 0.00000000000000 0.00000000000000 0.14914068975124 127.600 23 Ba 0.66666666666667 0.33333333333333 0.43904659660139 137.327 24 Ba 0.33333333333333 0.66666666666667 0.93904659660139 137.327 25 Ba 0.33333333333333 0.66666666666667 0.56095340339861 137.327 26 Ba 0.66666666666667 0.33333333333333 0.06095340339861 137.327 27 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 28 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.726366467503116 0.000000000000000 0.000000000000000 b -5.863183233751558 10.155331254943686 0.000000000000000 c 0.000000000000000 0.000000000000000 14.345267480000000 Atomic positions (fractional): 1 O 0.33455974518058 0.41727987259029 0.40938412410429 15.999 > 1 2 O 0.83455974518058 0.41727987259029 0.40938412410429 15.999 > 1 3 O 0.33455974518058 0.91727987259029 0.40938412410429 15.999 > 1 4 O 0.83455974518058 0.91727987259029 0.40938412410429 15.999 > 1 5 O 0.08272012740971 0.41727987259029 0.40938412410429 15.999 > 5 6 O 0.58272012740971 0.41727987259029 0.40938412410429 15.999 > 5 7 O 0.08272012740971 0.91727987259029 0.40938412410429 15.999 > 5 8 O 0.58272012740971 0.91727987259029 0.40938412410429 15.999 > 5 9 O 0.08272012740971 0.16544025481943 0.40938412410429 15.999 > 9 10 O 0.58272012740971 0.16544025481943 0.40938412410429 15.999 > 9 11 O 0.08272012740971 0.66544025481943 0.40938412410429 15.999 > 9 12 O 0.58272012740971 0.66544025481943 0.40938412410429 15.999 > 9 13 O 0.41727987259029 0.33455974518058 0.90938412410429 15.999 > 13 14 O 0.91727987259029 0.33455974518058 0.90938412410429 15.999 > 13 15 O 0.41727987259029 0.83455974518058 0.90938412410429 15.999 > 13 16 O 0.91727987259029 0.83455974518058 0.90938412410429 15.999 > 13 17 O 0.41727987259029 0.08272012740971 0.59061587589571 15.999 > 17 18 O 0.91727987259029 0.08272012740971 0.59061587589571 15.999 > 17 19 O 0.41727987259029 0.58272012740971 0.59061587589571 15.999 > 17 20 O 0.91727987259029 0.58272012740971 0.59061587589571 15.999 > 17 21 O 0.16544025481943 0.08272012740971 0.90938412410429 15.999 > 21 22 O 0.66544025481943 0.08272012740971 0.90938412410429 15.999 > 21 23 O 0.16544025481943 0.58272012740971 0.90938412410429 15.999 > 21 24 O 0.66544025481943 0.58272012740971 0.90938412410429 15.999 > 21 25 O 0.41727987259029 0.08272012740971 0.90938412410429 15.999 > 25 26 O 0.91727987259029 0.08272012740971 0.90938412410429 15.999 > 25 27 O 0.41727987259029 0.58272012740971 0.90938412410429 15.999 > 25 28 O 0.91727987259029 0.58272012740971 0.90938412410429 15.999 > 25 29 O 0.33455974518058 0.41727987259029 0.09061587589571 15.999 > 29 30 O 0.83455974518058 0.41727987259029 0.09061587589571 15.999 > 29 31 O 0.33455974518058 0.91727987259029 0.09061587589571 15.999 > 29 32 O 0.83455974518058 0.91727987259029 0.09061587589571 15.999 > 29 33 O 0.08272012740971 0.16544025481943 0.09061587589571 15.999 > 33 34 O 0.58272012740971 0.16544025481943 0.09061587589571 15.999 > 33 35 O 0.08272012740971 0.66544025481943 0.09061587589571 15.999 > 33 36 O 0.58272012740971 0.66544025481943 0.09061587589571 15.999 > 33 37 O 0.41727987259029 0.33455974518058 0.59061587589571 15.999 > 37 38 O 0.91727987259029 0.33455974518058 0.59061587589571 15.999 > 37 39 O 0.41727987259029 0.83455974518058 0.59061587589571 15.999 > 37 40 O 0.91727987259029 0.83455974518058 0.59061587589571 15.999 > 37 41 O 0.42790215120691 0.07209784879309 0.25000000000000 15.999 > 41 42 O 0.92790215120691 0.07209784879309 0.25000000000000 15.999 > 41 43 O 0.42790215120691 0.57209784879309 0.25000000000000 15.999 > 41 44 O 0.92790215120691 0.57209784879309 0.25000000000000 15.999 > 41 45 O 0.35580430241383 0.42790215120691 0.75000000000000 15.999 > 45 46 O 0.85580430241383 0.42790215120691 0.75000000000000 15.999 > 45 47 O 0.35580430241383 0.92790215120691 0.75000000000000 15.999 > 45 48 O 0.85580430241383 0.92790215120691 0.75000000000000 15.999 > 45 49 O 0.07209784879309 0.14419569758617 0.75000000000000 15.999 > 49 50 O 0.57209784879309 0.14419569758617 0.75000000000000 15.999 > 49 51 O 0.07209784879309 0.64419569758617 0.75000000000000 15.999 > 49 52 O 0.57209784879309 0.64419569758617 0.75000000000000 15.999 > 49 53 O 0.42790215120691 0.35580430241383 0.25000000000000 15.999 > 53 54 O 0.92790215120691 0.35580430241383 0.25000000000000 15.999 > 53 55 O 0.42790215120691 0.85580430241383 0.25000000000000 15.999 > 53 56 O 0.92790215120691 0.85580430241383 0.25000000000000 15.999 > 53 57 O 0.14419569758617 0.07209784879309 0.25000000000000 15.999 > 57 58 O 0.64419569758617 0.07209784879309 0.25000000000000 15.999 > 57 59 O 0.14419569758617 0.57209784879309 0.25000000000000 15.999 > 57 60 O 0.64419569758617 0.57209784879309 0.25000000000000 15.999 > 57 61 O 0.07209784879309 0.42790215120691 0.75000000000000 15.999 > 61 62 O 0.57209784879309 0.42790215120691 0.75000000000000 15.999 > 61 63 O 0.07209784879309 0.92790215120691 0.75000000000000 15.999 > 61 64 O 0.57209784879309 0.92790215120691 0.75000000000000 15.999 > 61 65 O 0.08272012740971 0.41727987259029 0.09061587589571 15.999 > 65 66 O 0.58272012740971 0.41727987259029 0.09061587589571 15.999 > 65 67 O 0.08272012740971 0.91727987259029 0.09061587589571 15.999 > 65 68 O 0.58272012740971 0.91727987259029 0.09061587589571 15.999 > 65 69 O 0.16544025481943 0.08272012740971 0.59061587589571 15.999 > 69 70 O 0.66544025481943 0.08272012740971 0.59061587589571 15.999 > 69 71 O 0.16544025481943 0.58272012740971 0.59061587589571 15.999 > 69 72 O 0.66544025481943 0.58272012740971 0.59061587589571 15.999 > 69 73 Te 0.00000000000000 0.00000000000000 0.35085931024876 127.600 > 73 74 Te 0.50000000000000 0.00000000000000 0.35085931024876 127.600 > 73 75 Te 0.00000000000000 0.50000000000000 0.35085931024876 127.600 > 73 76 Te 0.50000000000000 0.50000000000000 0.35085931024876 127.600 > 73 77 Te 0.00000000000000 0.00000000000000 0.85085931024876 127.600 > 77 78 Te 0.50000000000000 0.00000000000000 0.85085931024876 127.600 > 77 79 Te 0.00000000000000 0.50000000000000 0.85085931024876 127.600 > 77 80 Te 0.50000000000000 0.50000000000000 0.85085931024876 127.600 > 77 81 Te 0.00000000000000 0.00000000000000 0.64914068975124 127.600 > 81 82 Te 0.50000000000000 0.00000000000000 0.64914068975124 127.600 > 81 83 Te 0.00000000000000 0.50000000000000 0.64914068975124 127.600 > 81 84 Te 0.50000000000000 0.50000000000000 0.64914068975124 127.600 > 81 85 Te 0.00000000000000 0.00000000000000 0.14914068975124 127.600 > 85 86 Te 0.50000000000000 0.00000000000000 0.14914068975124 127.600 > 85 87 Te 0.00000000000000 0.50000000000000 0.14914068975124 127.600 > 85 88 Te 0.50000000000000 0.50000000000000 0.14914068975124 127.600 > 85 89 Ba 0.33333333333333 0.16666666666667 0.43904659660139 137.327 > 89 90 Ba 0.83333333333333 0.16666666666667 0.43904659660139 137.327 > 89 91 Ba 0.33333333333333 0.66666666666667 0.43904659660139 137.327 > 89 92 Ba 0.83333333333333 0.66666666666667 0.43904659660139 137.327 > 89 93 Ba 0.16666666666667 0.33333333333333 0.93904659660139 137.327 > 93 94 Ba 0.66666666666667 0.33333333333333 0.93904659660139 137.327 > 93 95 Ba 0.16666666666667 0.83333333333333 0.93904659660139 137.327 > 93 96 Ba 0.66666666666667 0.83333333333333 0.93904659660139 137.327 > 93 97 Ba 0.16666666666667 0.33333333333333 0.56095340339861 137.327 > 97 98 Ba 0.66666666666667 0.33333333333333 0.56095340339861 137.327 > 97 99 Ba 0.16666666666667 0.83333333333333 0.56095340339861 137.327 > 97 100 Ba 0.66666666666667 0.83333333333333 0.56095340339861 137.327 > 97 101 Ba 0.33333333333333 0.16666666666667 0.06095340339861 137.327 > 101 102 Ba 0.83333333333333 0.16666666666667 0.06095340339861 137.327 > 101 103 Ba 0.33333333333333 0.66666666666667 0.06095340339861 137.327 > 101 104 Ba 0.83333333333333 0.66666666666667 0.06095340339861 137.327 > 101 105 Ba 0.16666666666667 0.33333333333333 0.25000000000000 137.327 > 105 106 Ba 0.66666666666667 0.33333333333333 0.25000000000000 137.327 > 105 107 Ba 0.16666666666667 0.83333333333333 0.25000000000000 137.327 > 105 108 Ba 0.66666666666667 0.83333333333333 0.25000000000000 137.327 > 105 109 Ba 0.33333333333333 0.16666666666667 0.75000000000000 137.327 > 109 110 Ba 0.83333333333333 0.16666666666667 0.75000000000000 137.327 > 109 111 Ba 0.33333333333333 0.66666666666667 0.75000000000000 137.327 > 109 112 Ba 0.83333333333333 0.66666666666667 0.75000000000000 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9094543 0.0000000 0.0000000 0.0000000 3.9094543 0.0000000 0.0000000 0.0000000 4.0012996 -------------------------- Born effective charges -------------------------- 1 O -2.1203962 -0.2835543 0.3855454 -0.2835543 -1.7929758 0.2225947 0.4685126 0.2704959 -1.9255602 2 O -2.1203962 0.2835543 -0.3855454 0.2835543 -1.7929758 0.2225947 -0.4685126 0.2704959 -1.9255602 3 O -1.6292657 -0.0000000 -0.0000000 -0.0000000 -2.2841063 -0.4451894 0.0000000 -0.5409918 -1.9255602 4 O -1.6292657 -0.0000000 0.0000000 -0.0000000 -2.2841063 0.4451894 0.0000000 0.5409918 -1.9255602 5 O -2.1203962 0.2835543 -0.3855454 0.2835543 -1.7929758 0.2225947 -0.4685126 0.2704959 -1.9255602 6 O -2.1203962 -0.2835543 -0.3855454 -0.2835543 -1.7929758 -0.2225947 -0.4685126 -0.2704959 -1.9255602 7 O -2.1203962 0.2835543 0.3855454 0.2835543 -1.7929758 -0.2225947 0.4685126 -0.2704959 -1.9255602 8 O -2.1203962 -0.2835543 -0.3855454 -0.2835543 -1.7929758 -0.2225947 -0.4685126 -0.2704959 -1.9255602 9 O -1.6292657 -0.0000000 0.0000000 -0.0000000 -2.2841063 0.4451894 0.0000000 0.5409918 -1.9255602 10 O -1.6292657 -0.0000000 -0.0000000 -0.0000000 -2.2841063 -0.4451894 0.0000000 -0.5409918 -1.9255602 11 O -1.6716772 0.0792005 0.0000000 0.0792005 -1.5802244 0.0000000 0.0000000 -0.0000000 -2.2964851 12 O -1.6716772 -0.0792005 0.0000000 -0.0792005 -1.5802244 0.0000000 0.0000000 -0.0000000 -2.2964851 13 O -1.5344979 -0.0000000 0.0000000 -0.0000000 -1.7174036 0.0000000 0.0000000 -0.0000000 -2.2964851 14 O -1.5344979 -0.0000000 0.0000000 -0.0000000 -1.7174036 0.0000000 0.0000000 -0.0000000 -2.2964851 15 O -1.6716772 -0.0792005 0.0000000 -0.0792005 -1.5802244 0.0000000 0.0000000 -0.0000000 -2.2964851 16 O -1.6716772 0.0792005 0.0000000 0.0792005 -1.5802244 0.0000000 0.0000000 -0.0000000 -2.2964851 17 O -2.1203962 0.2835543 0.3855454 0.2835543 -1.7929758 -0.2225947 0.4685126 -0.2704959 -1.9255602 18 O -2.1203962 -0.2835543 0.3855454 -0.2835543 -1.7929758 0.2225947 0.4685126 0.2704959 -1.9255602 19 Te 3.8906886 0.0000000 0.0000000 -0.0000000 3.8906886 0.0000000 0.0000000 -0.0000000 5.1194120 20 Te 3.8906886 0.0000000 0.0000000 -0.0000000 3.8906886 0.0000000 0.0000000 -0.0000000 5.1194120 21 Te 3.8906886 0.0000000 0.0000000 -0.0000000 3.8906886 0.0000000 0.0000000 -0.0000000 5.1194120 22 Te 3.8906886 0.0000000 0.0000000 -0.0000000 3.8906886 0.0000000 0.0000000 -0.0000000 5.1194120 23 Ba 3.0286843 0.0000000 0.0000000 -0.0000000 3.0286843 0.0000000 0.0000000 -0.0000000 2.9420559 24 Ba 3.0286843 0.0000000 0.0000000 -0.0000000 3.0286843 0.0000000 0.0000000 -0.0000000 2.9420559 25 Ba 3.0286843 0.0000000 0.0000000 -0.0000000 3.0286843 0.0000000 0.0000000 -0.0000000 2.9420559 26 Ba 3.0286843 0.0000000 0.0000000 -0.0000000 3.0286843 0.0000000 0.0000000 -0.0000000 2.9420559 27 Ba 2.7792226 -0.0000000 0.0000000 -0.0000000 2.7792226 0.0000000 0.0000000 -0.0000000 2.3198806 28 Ba 2.7792226 -0.0000000 0.0000000 -0.0000000 2.7792226 0.0000000 0.0000000 -0.0000000 2.3198806 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (zzz) 0.00000003 (zzz) 0.00000003 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 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: 0.55, Number of G-points: 309, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 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 1.503 ( 0.000 0.000 0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.591 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.804 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.096 ( 0.000 0.000 0.000) 0.000 3.096 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.549 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 0.000) 0.000 3.907 ( 0.000 0.000 0.000) 0.000 4.797 ( 0.000 0.000 0.000) 0.000 6.005 ( 0.000 0.000 0.000) 0.000 6.005 ( 0.000 0.000 0.000) 0.000 6.435 ( 0.000 0.000 0.000) 0.000 6.435 ( 0.000 0.000 0.000) 0.000 6.612 ( 0.000 0.000 0.000) 0.000 6.612 ( 0.000 0.000 0.000) 0.000 6.820 ( 0.000 0.000 0.000) 0.000 6.820 ( 0.000 0.000 0.000) 0.000 7.321 ( 0.000 0.000 0.000) 0.000 7.412 ( 0.000 0.000 0.000) 0.000 8.010 ( 0.000 0.000 0.000) 0.000 8.126 ( 0.000 0.000 0.000) 0.000 8.455 ( 0.000 0.000 0.000) 0.000 8.455 ( 0.000 0.000 0.000) 0.000 8.593 ( 0.000 0.000 0.000) 0.000 8.593 ( 0.000 0.000 0.000) 0.000 8.926 ( 0.000 0.000 0.000) 0.000 9.432 ( 0.000 0.000 0.000) 0.000 9.432 ( 0.000 0.000 0.000) 0.000 9.723 ( 0.000 0.000 0.000) 0.000 9.723 ( 0.000 0.000 0.000) 0.000 11.741 ( 0.000 0.000 0.000) 0.000 12.175 ( 0.000 0.000 0.000) 0.000 12.318 ( 0.000 0.000 0.000) 0.000 12.318 ( 0.000 0.000 0.000) 0.000 12.332 ( 0.000 0.000 0.000) 0.000 12.332 ( 0.000 0.000 0.000) 0.000 12.589 ( 0.000 0.000 0.000) 0.000 12.829 ( 0.000 0.000 0.000) 0.000 12.829 ( 0.000 0.000 0.000) 0.000 12.844 ( 0.000 0.000 0.000) 0.000 12.844 ( 0.000 0.000 0.000) 0.000 14.936 ( 0.000 0.000 0.000) 0.000 15.187 ( 0.000 0.000 0.000) 0.000 15.187 ( 0.000 0.000 0.000) 0.000 15.190 ( 0.000 0.000 0.000) 0.000 15.190 ( 0.000 0.000 0.000) 0.000 17.049 ( 0.000 0.000 0.000) 0.000 18.273 ( 0.000 0.000 0.000) 0.000 18.273 ( 0.000 0.000 0.000) 0.000 20.382 ( 0.000 0.000 0.000) 0.000 20.382 ( 0.000 0.000 0.000) 0.000 20.428 ( 0.000 0.000 0.000) 0.000 20.428 ( 0.000 0.000 0.000) 0.000 20.556 ( 0.000 0.000 0.000) 0.000 20.556 ( 0.000 0.000 0.000) 0.000 20.603 ( 0.000 0.000 0.000) 0.000 20.603 ( 0.000 0.000 0.000) 0.000 21.223 ( 0.000 0.000 0.000) 0.000 21.925 ( 0.000 0.000 0.000) 0.000 22.162 ( 0.000 0.000 0.000) 0.000 22.393 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 17.346 10.015 0.000) 20.029 0.509 ( 21.750 12.557 0.000) 25.114 0.974 ( 41.470 23.943 0.000) 47.885 1.539 ( 3.009 1.737 0.000) 3.475 1.560 ( 4.902 2.830 0.000) 5.661 1.645 ( 3.163 1.826 0.000) 3.653 1.788 ( 13.367 7.717 0.000) 15.434 1.861 ( 21.166 12.220 0.000) 24.441 1.984 ( -6.529 -3.770 0.000) 7.539 2.429 ( -3.434 -1.982 0.000) 3.965 2.537 ( -2.435 -1.406 0.000) 2.811 2.708 ( -7.275 -4.200 0.000) 8.400 2.834 ( -8.650 -4.994 0.000) 9.989 2.837 ( -6.462 -3.731 0.000) 7.461 2.850 ( 4.316 2.492 0.000) 4.984 2.912 ( 0.132 0.076 0.000) 0.153 2.980 ( 0.225 0.130 0.000) 0.260 3.040 ( -0.472 -0.273 0.000) 0.545 3.159 ( 2.669 1.541 0.000) 3.081 3.188 ( 10.021 5.786 0.000) 11.571 3.191 ( 5.383 3.108 0.000) 6.215 3.297 ( -0.627 -0.362 0.000) 0.724 3.371 ( 14.107 8.145 0.000) 16.289 3.504 ( -3.915 -2.260 0.000) 4.521 3.509 ( 1.707 0.986 0.000) 1.971 3.678 ( 14.405 8.317 0.000) 16.634 3.841 ( 1.090 0.629 0.000) 1.258 3.917 ( 3.414 1.971 0.000) 3.942 3.920 ( 3.950 2.281 0.000) 4.561 4.054 ( 12.311 7.108 0.000) 14.216 4.928 ( 11.034 6.370 0.000) 12.741 5.256 ( -4.240 -2.448 0.000) 4.896 6.008 ( 0.205 0.118 0.000) 0.237 6.024 ( 1.589 0.917 0.000) 1.835 6.438 ( 0.191 0.110 0.000) 0.221 6.492 ( 4.843 2.796 0.000) 5.592 6.620 ( 0.719 0.415 0.000) 0.831 6.690 ( 6.604 3.813 0.000) 7.626 6.827 ( 0.688 0.397 0.000) 0.794 7.165 ( 4.479 2.586 0.000) 5.172 7.381 ( 4.996 2.884 0.000) 5.768 7.468 ( 4.754 2.745 0.000) 5.490 7.969 ( -3.434 -1.983 0.000) 3.965 8.113 ( -1.063 -0.614 0.000) 1.228 8.427 ( -2.395 -1.383 0.000) 2.766 8.454 ( -0.030 -0.018 0.000) 0.035 8.584 ( -0.838 -0.484 0.000) 0.968 8.667 ( 6.289 3.631 0.000) 7.262 8.914 ( -1.088 -0.628 0.000) 1.256 9.419 ( -1.148 -0.663 0.000) 1.325 9.668 ( 5.318 3.070 0.000) 6.141 9.703 ( -1.700 -0.982 0.000) 1.963 9.738 ( 1.377 0.795 0.000) 1.589 11.305 ( -24.681 -14.250 0.000) 28.499 12.131 ( -3.726 -2.151 0.000) 4.303 12.327 ( 0.819 0.473 0.000) 0.946 12.342 ( 0.861 0.497 0.000) 0.995 12.529 ( -4.882 -2.819 0.000) 5.637 12.721 ( 22.115 12.768 0.000) 25.536 12.836 ( 0.544 0.314 0.000) 0.629 12.852 ( 0.696 0.402 0.000) 0.804 12.883 ( 3.598 2.077 0.000) 4.154 12.896 ( 5.338 3.082 0.000) 6.164 13.271 ( 4.035 2.330 0.000) 4.659 14.891 ( -3.873 -2.236 0.000) 4.472 15.181 ( -0.433 -0.250 0.000) 0.501 15.188 ( -0.210 -0.121 0.000) 0.242 15.300 ( 9.307 5.373 0.000) 10.747 15.643 ( 5.340 3.083 0.000) 6.166 16.737 ( -24.884 -14.367 0.000) 28.734 18.258 ( -1.365 -0.788 0.000) 1.576 18.259 ( -1.198 -0.692 0.000) 1.384 20.384 ( 0.126 0.073 0.000) 0.146 20.430 ( 0.124 0.072 0.000) 0.143 20.477 ( 4.191 2.420 0.000) 4.840 20.486 ( 8.743 5.048 0.000) 10.096 20.559 ( 0.228 0.131 0.000) 0.263 20.606 ( 0.194 0.112 0.000) 0.224 20.691 ( 6.365 3.675 0.000) 7.350 21.227 ( 0.360 0.208 0.000) 0.416 21.955 ( 2.372 1.369 0.000) 2.738 22.058 ( -5.765 -3.328 0.000) 6.656 22.297 ( 1.836 1.060 0.000) 2.119 22.320 ( -4.457 -2.573 0.000) 5.146 ======================= Grid point 2 (3/28) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 16.328 9.427 0.000) 18.854 0.977 ( 19.183 11.075 0.000) 22.151 1.629 ( 4.627 2.671 0.000) 5.342 1.713 ( 7.942 4.585 0.000) 9.171 1.737 ( 4.519 2.609 0.000) 5.218 1.802 ( 24.955 14.408 0.000) 28.816 1.878 ( -2.091 -1.207 0.000) 2.414 2.070 ( 10.507 6.066 0.000) 12.132 2.371 ( 1.532 0.885 0.000) 1.769 2.422 ( 23.514 13.576 0.000) 27.152 2.461 ( -1.905 -1.100 0.000) 2.200 2.517 ( -9.156 -5.286 0.000) 10.572 2.698 ( -5.558 -3.209 0.000) 6.418 2.737 ( 2.202 1.271 0.000) 2.543 2.861 ( -2.060 -1.189 0.000) 2.378 2.972 ( -0.869 -0.502 0.000) 1.003 3.019 ( 7.069 4.081 0.000) 8.163 3.036 ( 0.502 0.290 0.000) 0.579 3.200 ( 2.116 1.222 0.000) 2.443 3.230 ( -3.502 -2.022 0.000) 4.043 3.306 ( 4.645 2.682 0.000) 5.363 3.379 ( -6.799 -3.925 0.000) 7.850 3.448 ( 10.924 6.307 0.000) 12.614 3.564 ( 3.037 1.753 0.000) 3.507 3.751 ( 16.977 9.802 0.000) 19.604 3.882 ( 2.262 1.306 0.000) 2.612 3.992 ( 2.554 1.475 0.000) 2.949 4.059 ( 8.802 5.082 0.000) 10.164 4.067 ( 18.013 10.400 0.000) 20.800 4.418 ( 18.484 10.672 0.000) 21.343 5.113 ( -8.332 -4.810 0.000) 9.621 5.260 ( 17.108 9.877 0.000) 19.755 6.013 ( 0.179 0.104 0.000) 0.207 6.074 ( 2.688 1.552 0.000) 3.104 6.442 ( 0.191 0.110 0.000) 0.221 6.640 ( 7.635 4.408 0.000) 8.816 6.642 ( 1.145 0.661 0.000) 1.322 6.853 ( 1.502 0.867 0.000) 1.734 6.888 ( 10.167 5.870 0.000) 11.740 7.303 ( 7.192 4.152 0.000) 8.305 7.532 ( 7.859 4.537 0.000) 9.075 7.615 ( 7.850 4.532 0.000) 9.065 7.867 ( -5.178 -2.989 0.000) 5.979 8.083 ( -1.405 -0.811 0.000) 1.623 8.350 ( -4.284 -2.473 0.000) 4.946 8.459 ( 0.567 0.328 0.000) 0.655 8.555 ( -1.763 -1.018 0.000) 2.036 8.864 ( 10.607 6.124 0.000) 12.248 8.879 ( -1.945 -1.123 0.000) 2.245 9.381 ( -2.183 -1.260 0.000) 2.521 9.650 ( -2.811 -1.623 0.000) 3.246 9.786 ( 2.772 1.601 0.000) 3.201 9.826 ( 7.958 4.595 0.000) 9.189 10.816 ( -17.344 -10.014 0.000) 20.027 12.013 ( -6.502 -3.754 0.000) 7.508 12.354 ( 1.479 0.854 0.000) 1.708 12.370 ( 1.558 0.900 0.000) 1.800 12.385 ( -7.372 -4.256 0.000) 8.512 12.853 ( 0.930 0.537 0.000) 1.074 12.872 ( 0.999 0.577 0.000) 1.153 12.993 ( 5.852 3.379 0.000) 6.757 13.059 ( 8.549 4.936 0.000) 9.872 13.152 ( 15.294 8.830 0.000) 17.660 13.386 ( 5.651 3.263 0.000) 6.525 14.772 ( -6.189 -3.573 0.000) 7.146 15.169 ( -0.641 -0.370 0.000) 0.740 15.179 ( -0.543 -0.314 0.000) 0.627 15.578 ( 14.170 8.181 0.000) 16.362 15.811 ( 9.039 5.219 0.000) 10.437 16.067 ( -31.154 -17.987 0.000) 35.974 18.212 ( -2.634 -1.521 0.000) 3.041 18.218 ( -2.356 -1.360 0.000) 2.721 20.388 ( 0.238 0.137 0.000) 0.275 20.434 ( 0.263 0.152 0.000) 0.304 20.565 ( 0.275 0.159 0.000) 0.317 20.604 ( 6.456 3.727 0.000) 7.455 20.611 ( 0.244 0.141 0.000) 0.282 20.748 ( 13.390 7.731 0.000) 15.461 20.834 ( 5.480 3.164 0.000) 6.328 21.243 ( 1.202 0.694 0.000) 1.388 21.929 ( -5.347 -3.087 0.000) 6.174 22.012 ( 2.167 1.251 0.000) 2.502 22.136 ( -8.684 -5.014 0.000) 10.027 22.366 ( 1.850 1.068 0.000) 2.137 ======================= Grid point 3 (4/28) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 14.847 8.572 0.000) 17.144 1.372 ( 15.371 8.874 0.000) 17.748 1.736 ( 4.471 2.582 0.000) 5.163 1.824 ( 0.684 0.395 0.000) 0.790 1.832 ( 3.611 2.085 0.000) 4.170 1.929 ( -3.103 -1.791 0.000) 3.583 1.954 ( 8.815 5.089 0.000) 10.179 2.116 ( -5.399 -3.117 0.000) 6.235 2.306 ( -9.020 -5.208 0.000) 10.415 2.349 ( -5.079 -2.933 0.000) 5.865 2.587 ( -4.165 -2.405 0.000) 4.810 2.738 ( 9.602 5.544 0.000) 11.087 2.799 ( -3.247 -1.875 0.000) 3.750 2.899 ( 10.427 6.020 0.000) 12.040 2.908 ( 20.673 11.936 0.000) 23.872 2.986 ( 2.812 1.623 0.000) 3.247 3.135 ( -3.318 -1.915 0.000) 3.831 3.136 ( 12.611 7.281 0.000) 14.561 3.175 ( 3.610 2.084 0.000) 4.168 3.220 ( -5.454 -3.149 0.000) 6.298 3.316 ( 9.084 5.244 0.000) 10.489 3.403 ( 3.926 2.267 0.000) 4.534 3.634 ( 5.464 3.155 0.000) 6.310 3.636 ( 3.000 1.732 0.000) 3.464 3.923 ( 0.960 0.555 0.000) 1.109 4.017 ( -0.430 -0.248 0.000) 0.497 4.108 ( 13.685 7.901 0.000) 15.802 4.317 ( 12.720 7.344 0.000) 14.688 4.437 ( 13.735 7.930 0.000) 15.860 4.839 ( 17.452 10.076 0.000) 20.151 4.879 ( -12.276 -7.088 0.000) 14.175 5.660 ( 17.086 9.864 0.000) 19.729 6.014 ( -0.104 -0.060 0.000) 0.121 6.139 ( 2.865 1.654 0.000) 3.308 6.443 ( -0.178 -0.103 0.000) 0.205 6.669 ( 1.118 0.646 0.000) 1.291 6.815 ( 7.219 4.168 0.000) 8.335 6.892 ( 1.800 1.039 0.000) 2.078 7.123 ( 9.973 5.758 0.000) 11.516 7.469 ( 6.804 3.928 0.000) 7.857 7.716 ( 7.892 4.557 0.000) 9.113 7.750 ( -4.830 -2.789 0.000) 5.577 7.806 ( 8.532 4.926 0.000) 9.851 8.054 ( -1.118 -0.646 0.000) 1.291 8.241 ( -5.048 -2.914 0.000) 5.829 8.483 ( 1.510 0.872 0.000) 1.743 8.504 ( -2.705 -1.562 0.000) 3.123 8.829 ( -2.297 -1.326 0.000) 2.652 9.122 ( 11.366 6.562 0.000) 13.124 9.323 ( -2.732 -1.577 0.000) 3.155 9.583 ( -2.911 -1.681 0.000) 3.362 9.861 ( 3.666 2.116 0.000) 4.233 9.998 ( 6.327 3.653 0.000) 7.306 10.528 ( -8.037 -4.640 0.000) 9.281 11.847 ( -7.687 -4.438 0.000) 8.876 12.211 ( -7.546 -4.357 0.000) 8.713 12.391 ( 1.680 0.970 0.000) 1.940 12.409 ( 1.780 1.028 0.000) 2.055 12.875 ( 0.985 0.569 0.000) 1.137 12.894 ( 0.849 0.490 0.000) 0.981 13.135 ( 6.263 3.616 0.000) 7.232 13.264 ( 9.024 5.210 0.000) 10.420 13.423 ( 8.929 5.155 0.000) 10.310 13.513 ( 5.246 3.029 0.000) 6.058 14.626 ( -6.252 -3.610 0.000) 7.219 15.153 ( -0.655 -0.378 0.000) 0.756 15.164 ( -0.727 -0.420 0.000) 0.840 15.412 ( -25.209 -14.554 0.000) 29.109 15.899 ( 13.086 7.555 0.000) 15.111 16.033 ( 10.026 5.788 0.000) 11.577 18.141 ( -3.424 -1.977 0.000) 3.954 18.155 ( -3.043 -1.757 0.000) 3.514 20.394 ( 0.283 0.164 0.000) 0.327 20.441 ( 0.344 0.199 0.000) 0.398 20.570 ( 0.154 0.089 0.000) 0.178 20.616 ( 0.154 0.089 0.000) 0.177 20.748 ( 5.802 3.350 0.000) 6.699 20.927 ( 2.657 1.534 0.000) 3.067 21.059 ( 13.356 7.711 0.000) 15.422 21.288 ( 2.746 1.585 0.000) 3.170 21.820 ( -4.205 -2.428 0.000) 4.856 21.948 ( -7.366 -4.252 0.000) 8.505 22.041 ( 0.289 0.167 0.000) 0.334 22.387 ( 0.051 0.029 0.000) 0.059 ======================= Grid point 4 (5/28) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 12.007 6.932 0.000) 13.865 1.663 ( 9.776 5.644 0.000) 11.289 1.821 ( 2.821 1.628 0.000) 3.257 1.827 ( 0.108 0.062 0.000) 0.125 1.857 ( -2.205 -1.273 0.000) 2.546 1.897 ( 2.237 1.292 0.000) 2.583 1.986 ( -5.050 -2.916 0.000) 5.831 2.048 ( -6.572 -3.794 0.000) 7.588 2.224 ( 6.968 4.023 0.000) 8.046 2.233 ( -4.930 -2.846 0.000) 5.693 2.511 ( -2.441 -1.410 0.000) 2.819 2.709 ( -4.822 -2.784 0.000) 5.568 2.746 ( -1.520 -0.878 0.000) 1.755 2.984 ( 1.191 0.687 0.000) 1.375 3.005 ( -5.606 -3.236 0.000) 6.473 3.013 ( 0.213 0.123 0.000) 0.246 3.140 ( -1.119 -0.646 0.000) 1.293 3.273 ( 2.743 1.584 0.000) 3.168 3.479 ( 2.560 1.478 0.000) 2.956 3.488 ( 13.384 7.727 0.000) 15.454 3.509 ( 20.741 11.975 0.000) 23.950 3.589 ( 16.526 9.541 0.000) 19.082 3.690 ( 1.611 0.930 0.000) 1.861 3.723 ( 3.072 1.774 0.000) 3.548 3.913 ( -2.099 -1.212 0.000) 2.424 3.974 ( -3.101 -1.790 0.000) 3.580 4.351 ( 7.405 4.275 0.000) 8.551 4.553 ( -16.336 -9.432 0.000) 18.863 4.572 ( 8.567 4.946 0.000) 9.893 4.676 ( 7.126 4.114 0.000) 8.229 5.169 ( 10.753 6.208 0.000) 12.417 5.970 ( 5.336 3.081 0.000) 6.162 6.032 ( 5.802 3.350 0.000) 6.700 6.195 ( 1.869 1.079 0.000) 2.159 6.431 ( -0.979 -0.565 0.000) 1.130 6.690 ( 0.685 0.395 0.000) 0.791 6.928 ( 1.218 0.703 0.000) 1.406 6.948 ( 4.155 2.399 0.000) 4.798 7.324 ( 7.481 4.319 0.000) 8.638 7.567 ( 0.096 0.055 0.000) 0.110 7.676 ( -0.311 -0.179 0.000) 0.359 7.869 ( 5.062 2.923 0.000) 5.845 7.983 ( 6.455 3.727 0.000) 7.454 8.034 ( -0.588 -0.339 0.000) 0.679 8.136 ( -3.750 -2.165 0.000) 4.330 8.436 ( -2.974 -1.717 0.000) 3.434 8.521 ( 1.639 0.946 0.000) 1.892 8.781 ( -1.797 -1.037 0.000) 2.075 9.265 ( -2.092 -1.208 0.000) 2.415 9.347 ( 7.649 4.416 0.000) 8.832 9.526 ( -1.866 -1.077 0.000) 2.155 9.940 ( 2.928 1.691 0.000) 3.381 10.084 ( 1.283 0.741 0.000) 1.481 10.439 ( -0.572 -0.330 0.000) 0.661 11.688 ( -5.650 -3.262 0.000) 6.524 12.062 ( -5.051 -2.916 0.000) 5.833 12.425 ( 1.145 0.661 0.000) 1.322 12.445 ( 1.221 0.705 0.000) 1.410 12.895 ( 0.679 0.392 0.000) 0.784 12.909 ( 0.408 0.236 0.000) 0.471 13.259 ( 4.225 2.440 0.000) 4.879 13.447 ( 6.510 3.759 0.000) 7.517 13.570 ( 4.164 2.404 0.000) 4.809 13.612 ( 3.130 1.807 0.000) 3.614 14.505 ( -4.018 -2.320 0.000) 4.640 14.956 ( -14.355 -8.288 0.000) 16.576 15.141 ( -0.390 -0.225 0.000) 0.451 15.149 ( -0.575 -0.332 0.000) 0.664 16.138 ( 7.441 4.296 0.000) 8.593 16.239 ( 7.255 4.188 0.000) 8.377 18.067 ( -2.726 -1.574 0.000) 3.148 18.090 ( -2.364 -1.365 0.000) 2.730 20.400 ( 0.202 0.117 0.000) 0.233 20.448 ( 0.259 0.149 0.000) 0.299 20.572 ( 0.030 0.017 0.000) 0.034 20.618 ( 0.044 0.026 0.000) 0.051 20.855 ( 3.525 2.035 0.000) 4.071 20.958 ( 0.289 0.167 0.000) 0.333 21.330 ( 9.903 5.717 0.000) 11.435 21.359 ( 3.008 1.737 0.000) 3.474 21.728 ( -4.247 -2.452 0.000) 4.904 21.820 ( -3.503 -2.023 0.000) 4.045 22.031 ( -0.847 -0.489 0.000) 0.978 22.376 ( -0.749 -0.432 0.000) 0.865 ======================= Grid point 5 (6/28) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 0.000 0.000 0.000) 0.000 1.781 ( -0.000 -0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.872 ( -0.000 -0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 2.160 ( 0.000 0.000 0.000) 0.000 2.356 ( -0.000 -0.000 0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 2.996 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.131 ( 0.000 0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.510 ( 0.000 0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 3.714 ( -0.000 -0.000 0.000) 0.000 3.805 ( -0.000 -0.000 0.000) 0.000 3.837 ( 0.000 0.000 0.000) 0.000 3.873 ( 0.000 0.000 0.000) 0.000 4.055 ( -0.000 -0.000 0.000) 0.000 4.191 ( 0.000 0.000 0.000) 0.000 4.436 ( 0.000 0.000 0.000) 0.000 4.673 ( 0.000 0.000 0.000) 0.000 4.757 ( 0.000 0.000 0.000) 0.000 5.297 ( 0.000 0.000 0.000) 0.000 5.985 ( 0.000 0.000 0.000) 0.000 6.156 ( 0.000 0.000 0.000) 0.000 6.217 ( 0.000 0.000 0.000) 0.000 6.411 ( 0.000 0.000 0.000) 0.000 6.698 ( 0.000 0.000 0.000) 0.000 6.942 ( 0.000 0.000 0.000) 0.000 6.996 ( 0.000 0.000 0.000) 0.000 7.438 ( 0.000 0.000 0.000) 0.000 7.521 ( -0.000 -0.000 0.000) 0.000 7.694 ( 0.000 0.000 0.000) 0.000 7.929 ( 0.000 0.000 0.000) 0.000 8.027 ( 0.000 0.000 0.000) 0.000 8.066 ( -0.000 -0.000 0.000) 0.000 8.090 ( 0.000 0.000 0.000) 0.000 8.394 ( 0.000 0.000 0.000) 0.000 8.543 ( 0.000 0.000 0.000) 0.000 8.758 ( 0.000 0.000 0.000) 0.000 9.240 ( 0.000 0.000 0.000) 0.000 9.439 ( 0.000 0.000 0.000) 0.000 9.504 ( 0.000 0.000 0.000) 0.000 9.976 ( 0.000 0.000 0.000) 0.000 10.090 ( 0.000 0.000 0.000) 0.000 10.444 ( 0.000 0.000 0.000) 0.000 11.619 ( 0.000 0.000 0.000) 0.000 12.001 ( 0.000 0.000 0.000) 0.000 12.438 ( 0.000 0.000 0.000) 0.000 12.459 ( 0.000 0.000 0.000) 0.000 12.903 ( 0.000 0.000 0.000) 0.000 12.913 ( 0.000 0.000 0.000) 0.000 13.310 ( 0.000 0.000 0.000) 0.000 13.528 ( 0.000 0.000 0.000) 0.000 13.617 ( 0.000 0.000 0.000) 0.000 13.648 ( 0.000 0.000 0.000) 0.000 14.458 ( 0.000 0.000 0.000) 0.000 14.787 ( 0.000 0.000 0.000) 0.000 15.137 ( 0.000 0.000 0.000) 0.000 15.142 ( 0.000 0.000 0.000) 0.000 16.224 ( 0.000 0.000 0.000) 0.000 16.327 ( 0.000 0.000 0.000) 0.000 18.033 ( -0.000 -0.000 0.000) 0.000 18.061 ( 0.000 0.000 0.000) 0.000 20.402 ( 0.000 0.000 0.000) 0.000 20.451 ( 0.000 0.000 0.000) 0.000 20.572 ( 0.000 0.000 0.000) 0.000 20.618 ( 0.000 0.000 0.000) 0.000 20.901 ( 0.000 0.000 0.000) 0.000 20.955 ( 0.000 0.000 0.000) 0.000 21.398 ( 0.000 0.000 0.000) 0.000 21.467 ( 0.000 0.000 0.000) 0.000 21.655 ( 0.000 0.000 0.000) 0.000 21.784 ( -0.000 -0.000 0.000) 0.000 22.018 ( 0.000 0.000 0.000) 0.000 22.365 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/28) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 9.458 16.382 0.000) 18.917 0.882 ( 12.490 21.634 0.000) 24.980 1.596 ( 17.839 30.897 0.000) 35.677 1.607 ( 2.795 4.841 0.000) 5.590 1.662 ( 4.211 7.294 0.000) 8.423 1.809 ( 7.467 12.933 0.000) 14.933 1.893 ( -2.235 -3.871 0.000) 4.469 1.925 ( 5.137 8.897 0.000) 10.273 2.258 ( 12.490 21.634 0.000) 24.981 2.373 ( -1.324 -2.293 0.000) 2.647 2.495 ( -1.739 -3.012 0.000) 3.478 2.546 ( -5.597 -9.694 0.000) 11.194 2.746 ( -0.045 -0.078 0.000) 0.090 2.822 ( -1.633 -2.829 0.000) 3.267 2.852 ( -0.477 -0.827 0.000) 0.955 2.939 ( -1.170 -2.027 0.000) 2.340 2.984 ( 4.132 7.156 0.000) 8.263 3.052 ( -0.032 -0.055 0.000) 0.063 3.144 ( -1.961 -3.396 0.000) 3.922 3.191 ( 1.060 1.835 0.000) 2.119 3.325 ( 1.111 1.924 0.000) 2.222 3.385 ( 7.153 12.389 0.000) 14.306 3.412 ( -3.691 -6.393 0.000) 7.382 3.537 ( 3.400 5.890 0.000) 6.801 3.718 ( 9.816 17.002 0.000) 19.632 3.886 ( 1.616 2.798 0.000) 3.231 3.906 ( 8.580 14.862 0.000) 17.161 3.977 ( 1.366 2.366 0.000) 2.732 3.993 ( 4.225 7.318 0.000) 8.451 4.316 ( 10.552 18.276 0.000) 21.103 5.159 ( 9.345 16.187 0.000) 18.691 5.159 ( -4.210 -7.292 0.000) 8.421 6.013 ( 0.197 0.341 0.000) 0.393 6.056 ( 1.293 2.239 0.000) 2.585 6.448 ( 0.539 0.933 0.000) 1.077 6.589 ( 3.880 6.720 0.000) 7.760 6.646 ( 1.027 1.779 0.000) 2.054 6.801 ( 3.409 5.905 0.000) 6.818 6.864 ( 2.654 4.596 0.000) 5.307 7.254 ( 3.530 6.115 0.000) 7.061 7.486 ( 4.295 7.439 0.000) 8.590 7.570 ( 4.253 7.366 0.000) 8.505 7.898 ( -2.864 -4.961 0.000) 5.728 8.091 ( -0.825 -1.430 0.000) 1.651 8.379 ( -1.986 -3.440 0.000) 3.972 8.451 ( -0.078 -0.135 0.000) 0.155 8.593 ( 0.051 0.088 0.000) 0.102 8.774 ( 4.700 8.141 0.000) 9.400 8.890 ( -1.019 -1.766 0.000) 2.039 9.398 ( -0.797 -1.381 0.000) 1.594 9.670 ( -1.279 -2.215 0.000) 2.557 9.766 ( 1.167 2.021 0.000) 2.334 9.776 ( 4.251 7.362 0.000) 8.501 10.927 ( -11.583 -20.062 0.000) 23.166 12.050 ( -3.412 -5.911 0.000) 6.825 12.344 ( 0.357 0.618 0.000) 0.714 12.365 ( 1.065 1.844 0.000) 2.129 12.437 ( -3.224 -5.583 0.000) 6.447 12.850 ( 0.604 1.046 0.000) 1.208 12.866 ( 0.633 1.097 0.000) 1.266 12.960 ( 3.113 5.392 0.000) 6.226 13.005 ( 4.445 7.700 0.000) 8.891 13.050 ( 9.838 17.040 0.000) 19.677 13.348 ( 2.918 5.054 0.000) 5.836 14.809 ( -3.339 -5.784 0.000) 6.679 15.175 ( -0.350 -0.606 0.000) 0.700 15.181 ( -0.268 -0.465 0.000) 0.537 15.494 ( 7.821 13.546 0.000) 15.642 15.755 ( 4.659 8.069 0.000) 9.318 16.257 ( -17.975 -31.134 0.000) 35.950 18.227 ( -1.335 -2.312 0.000) 2.670 18.232 ( -1.196 -2.072 0.000) 2.392 20.398 ( 0.478 0.827 0.000) 0.955 20.441 ( 0.445 0.771 0.000) 0.891 20.532 ( 1.465 2.537 0.000) 2.930 20.533 ( 0.386 0.668 0.000) 0.771 20.640 ( 2.117 3.667 0.000) 4.234 20.691 ( 6.976 12.083 0.000) 13.952 20.794 ( 3.373 5.842 0.000) 6.746 21.237 ( 0.541 0.938 0.000) 1.083 21.962 ( -3.242 -5.616 0.000) 6.485 21.997 ( 1.364 2.363 0.000) 2.728 22.191 ( -4.848 -8.397 0.000) 9.696 22.347 ( 1.129 1.956 0.000) 2.258 ======================= Grid point 13 (8/28) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 11.799 12.703 0.000) 17.337 1.290 ( 11.368 18.377 0.000) 21.609 1.711 ( 3.168 5.069 0.000) 5.978 1.814 ( 2.979 3.837 0.000) 4.858 1.877 ( 1.249 8.024 0.000) 8.121 1.879 ( 4.294 3.523 0.000) 5.554 1.978 ( -3.049 3.105 0.000) 4.352 2.154 ( 0.925 2.733 0.000) 2.885 2.355 ( -5.852 -8.904 0.000) 10.655 2.396 ( -3.129 -3.443 0.000) 4.653 2.554 ( 19.802 18.175 0.000) 26.879 2.622 ( 15.365 4.658 0.000) 16.055 2.723 ( -7.873 2.487 0.000) 8.256 2.827 ( -2.205 -1.523 0.000) 2.680 2.881 ( -0.459 3.400 0.000) 3.431 2.978 ( 8.640 10.542 0.000) 13.630 3.048 ( 2.258 0.490 0.000) 2.310 3.085 ( 2.570 -7.592 0.000) 8.015 3.127 ( 3.580 4.276 0.000) 5.577 3.261 ( -5.382 -7.221 0.000) 9.006 3.265 ( 4.474 6.223 0.000) 7.664 3.386 ( 2.491 4.268 0.000) 4.942 3.605 ( 5.225 8.572 0.000) 10.039 3.668 ( 2.953 8.610 0.000) 9.102 3.935 ( 0.371 3.069 0.000) 3.092 4.000 ( 0.680 -1.148 0.000) 1.334 4.010 ( 7.417 13.177 0.000) 15.121 4.206 ( 9.723 9.945 0.000) 13.908 4.244 ( 15.560 7.897 0.000) 17.449 4.711 ( 13.485 17.355 0.000) 21.978 4.975 ( -7.899 -8.766 0.000) 11.799 5.524 ( 13.454 16.061 0.000) 20.951 6.018 ( -0.063 0.425 0.000) 0.429 6.106 ( 2.238 1.580 0.000) 2.740 6.471 ( -0.205 2.866 0.000) 2.873 6.682 ( 0.289 3.187 0.000) 3.200 6.740 ( 6.189 5.413 0.000) 8.222 6.873 ( 2.215 1.790 0.000) 2.848 7.033 ( 7.492 7.816 0.000) 10.827 7.390 ( 5.816 4.287 0.000) 7.225 7.654 ( 6.183 7.494 0.000) 9.716 7.743 ( 6.499 8.101 0.000) 10.386 7.789 ( -3.897 -4.664 0.000) 6.078 8.062 ( -0.950 -1.255 0.000) 1.574 8.295 ( -4.034 -2.981 0.000) 5.016 8.455 ( 1.155 -0.686 0.000) 1.343 8.575 ( -3.434 2.352 0.000) 4.162 8.847 ( -1.700 -2.024 0.000) 2.643 8.974 ( 9.994 4.840 0.000) 11.104 9.371 ( -1.698 0.795 0.000) 1.875 9.620 ( -2.455 -1.199 0.000) 2.732 9.818 ( 2.812 1.586 0.000) 3.228 9.934 ( 5.844 5.851 0.000) 8.270 10.594 ( -8.559 -11.200 0.000) 14.096 11.907 ( -5.720 -6.835 0.000) 8.913 12.262 ( -5.090 -6.823 0.000) 8.512 12.408 ( 0.545 3.606 0.000) 3.647 12.413 ( 0.897 3.442 0.000) 3.557 12.874 ( 0.649 1.526 0.000) 1.659 12.891 ( 0.723 1.313 0.000) 1.499 13.085 ( 4.746 5.695 0.000) 7.413 13.181 ( 7.119 7.030 0.000) 10.005 13.335 ( 8.405 8.723 0.000) 12.113 13.456 ( 4.428 3.608 0.000) 5.712 14.678 ( -4.921 -5.731 0.000) 7.554 15.159 ( -0.632 -0.704 0.000) 0.946 15.168 ( -0.494 -0.787 0.000) 0.930 15.626 ( -21.264 -24.685 0.000) 32.581 15.793 ( 10.689 12.805 0.000) 16.680 15.945 ( 7.698 8.074 0.000) 11.156 18.168 ( -2.467 -2.855 0.000) 3.773 18.179 ( -2.200 -2.581 0.000) 3.391 20.411 ( -0.512 1.830 0.000) 1.900 20.453 ( -0.380 1.520 0.000) 1.567 20.549 ( 1.474 -0.780 0.000) 1.668 20.571 ( 2.559 -1.304 0.000) 2.872 20.737 ( 2.614 6.471 0.000) 6.979 20.896 ( 3.134 2.923 0.000) 4.286 20.967 ( 9.732 13.167 0.000) 16.373 21.271 ( 1.727 2.324 0.000) 2.896 21.855 ( -3.423 -4.046 0.000) 5.299 22.014 ( -6.309 -6.841 0.000) 9.306 22.030 ( 0.705 0.170 0.000) 0.725 22.368 ( 0.680 -1.148 0.000) 1.334 ======================= Grid point 14 (9/28) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 11.724 9.810 0.000) 15.287 1.612 ( 7.907 12.843 0.000) 15.082 1.800 ( 1.896 2.998 0.000) 3.548 1.837 ( 0.137 1.049 0.000) 1.058 1.887 ( -3.291 -0.982 0.000) 3.435 1.961 ( -1.369 3.692 0.000) 3.938 2.058 ( 4.740 4.606 0.000) 6.609 2.091 ( -8.288 6.210 0.000) 10.357 2.190 ( -2.500 -4.191 0.000) 4.880 2.309 ( -5.150 0.383 0.000) 5.165 2.623 ( -7.337 4.168 0.000) 8.438 2.754 ( -3.918 -2.631 0.000) 4.719 2.789 ( 0.502 1.593 0.000) 1.670 2.886 ( 7.266 -2.250 0.000) 7.606 3.002 ( 0.541 -1.590 0.000) 1.679 3.030 ( -1.227 -7.704 0.000) 7.801 3.089 ( -1.310 -7.838 0.000) 7.947 3.214 ( 25.888 15.317 0.000) 30.079 3.247 ( 2.596 4.037 0.000) 4.800 3.307 ( 11.473 6.375 0.000) 13.126 3.479 ( 2.256 5.528 0.000) 5.971 3.504 ( 10.162 13.686 0.000) 17.046 3.729 ( 1.488 6.049 0.000) 6.229 3.781 ( -1.881 11.623 0.000) 11.774 3.932 ( -1.715 -2.110 0.000) 2.719 3.994 ( -0.477 -0.028 0.000) 0.478 4.235 ( 8.694 3.846 0.000) 9.506 4.443 ( 6.591 1.695 0.000) 6.805 4.539 ( 12.137 2.905 0.000) 12.480 4.745 ( -9.276 -2.886 0.000) 9.714 5.072 ( 10.783 12.221 0.000) 16.298 5.888 ( 11.193 12.250 0.000) 16.594 6.020 ( -0.064 0.823 0.000) 0.826 6.156 ( 2.414 0.135 0.000) 2.418 6.492 ( -2.021 5.080 0.000) 5.467 6.715 ( -0.677 3.960 0.000) 4.018 6.885 ( 5.596 2.712 0.000) 6.219 6.925 ( 1.319 2.398 0.000) 2.736 7.230 ( 7.908 4.717 0.000) 9.208 7.515 ( 5.138 0.496 0.000) 5.162 7.682 ( -2.867 -3.890 0.000) 4.833 7.826 ( 5.139 6.087 0.000) 7.966 7.932 ( 6.026 7.393 0.000) 9.537 8.038 ( -0.555 -0.836 0.000) 1.003 8.193 ( -4.747 -1.721 0.000) 5.049 8.477 ( 2.569 -1.609 0.000) 3.031 8.527 ( -5.420 3.668 0.000) 6.544 8.797 ( -1.735 -1.818 0.000) 2.513 9.151 ( 7.742 -3.154 0.000) 8.360 9.387 ( -0.112 7.677 0.000) 7.678 9.570 ( -2.920 0.594 0.000) 2.980 9.887 ( 3.860 0.352 0.000) 3.876 10.058 ( 3.198 2.114 0.000) 3.834 10.423 ( -1.756 -5.770 0.000) 6.032 11.739 ( -5.693 -6.322 0.000) 8.507 12.108 ( -5.033 -5.491 0.000) 7.448 12.456 ( -0.385 5.228 0.000) 5.242 12.466 ( 0.185 4.732 0.000) 4.735 12.899 ( 0.318 1.767 0.000) 1.795 12.913 ( 0.202 1.386 0.000) 1.400 13.218 ( 4.380 4.675 0.000) 6.406 13.367 ( 7.260 4.847 0.000) 8.730 13.510 ( 5.451 3.288 0.000) 6.366 13.558 ( 4.309 1.334 0.000) 4.511 14.545 ( -4.299 -4.400 0.000) 6.152 15.102 ( -15.841 -15.811 0.000) 22.382 15.142 ( -0.411 -0.832 0.000) 0.928 15.151 ( -0.472 -0.998 0.000) 1.103 16.070 ( 8.022 9.179 0.000) 12.191 16.156 ( 8.008 6.329 0.000) 10.207 18.093 ( -2.727 -2.756 0.000) 3.877 18.113 ( -2.371 -2.470 0.000) 3.424 20.418 ( -0.850 2.151 0.000) 2.313 20.460 ( -0.550 1.593 0.000) 1.685 20.565 ( 0.910 -0.323 0.000) 0.966 20.595 ( 1.765 -1.314 0.000) 2.200 20.833 ( 2.327 3.939 0.000) 4.575 20.953 ( 1.173 1.184 0.000) 1.667 21.252 ( 8.926 11.212 0.000) 14.332 21.344 ( 2.626 4.348 0.000) 5.080 21.768 ( -3.200 -2.665 0.000) 4.164 21.861 ( -4.710 -4.267 0.000) 6.355 22.022 ( -0.194 -2.333 0.000) 2.341 22.350 ( 0.479 -3.905 0.000) 3.934 ======================= Grid point 15 (10/28) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 7.552 6.157 0.000) 9.744 1.799 ( 3.630 4.783 0.000) 6.005 1.821 ( 0.704 0.166 0.000) 0.724 1.836 ( -1.584 0.025 0.000) 1.584 1.860 ( 0.035 -0.290 0.000) 0.292 1.930 ( -2.067 -2.218 0.000) 3.032 1.968 ( -6.640 -1.713 0.000) 6.857 2.074 ( -6.752 14.869 0.000) 16.330 2.233 ( -6.418 5.151 0.000) 8.229 2.319 ( 6.586 5.176 0.000) 8.377 2.564 ( -4.850 5.374 0.000) 7.239 2.642 ( -4.609 -3.861 0.000) 6.013 2.775 ( -2.755 3.238 0.000) 4.251 2.921 ( -1.083 -5.139 0.000) 5.252 2.963 ( 2.884 -2.162 0.000) 3.604 2.994 ( 1.327 -1.717 0.000) 2.170 3.052 ( 3.548 -6.934 0.000) 7.789 3.307 ( 0.402 2.468 0.000) 2.501 3.515 ( 9.417 -2.694 0.000) 9.795 3.552 ( -0.847 5.819 0.000) 5.880 3.697 ( 10.901 5.017 0.000) 12.000 3.773 ( 4.998 5.963 0.000) 7.781 3.831 ( -5.537 11.736 0.000) 12.977 3.833 ( 8.962 5.938 0.000) 10.751 3.869 ( -0.584 0.174 0.000) 0.610 3.971 ( -1.317 2.268 0.000) 2.622 4.280 ( -12.082 -14.877 0.000) 19.165 4.366 ( 5.758 -3.032 0.000) 6.508 4.700 ( 5.672 -1.450 0.000) 5.854 4.741 ( -1.315 9.120 0.000) 9.214 5.289 ( 3.748 5.303 0.000) 6.493 5.999 ( -0.816 1.178 0.000) 1.433 6.141 ( 5.144 4.500 0.000) 6.835 6.186 ( 0.941 -0.097 0.000) 0.946 6.498 ( -3.998 6.782 0.000) 7.873 6.735 ( -1.728 4.035 0.000) 4.390 6.959 ( -0.275 2.342 0.000) 2.358 6.971 ( 2.705 -0.180 0.000) 2.711 7.382 ( 5.874 1.296 0.000) 6.016 7.531 ( -1.479 -2.857 0.000) 3.217 7.646 ( 2.442 -3.186 0.000) 4.014 7.933 ( 1.524 3.260 0.000) 3.598 8.021 ( 0.137 -0.569 0.000) 0.585 8.074 ( 1.975 4.727 0.000) 5.123 8.117 ( -2.832 0.431 0.000) 2.865 8.474 ( -5.330 5.362 0.000) 7.560 8.502 ( 2.692 -2.970 0.000) 4.008 8.760 ( -0.749 -0.916 0.000) 1.183 9.185 ( 3.152 -5.402 0.000) 6.254 9.482 ( -0.276 7.832 0.000) 7.837 9.538 ( -2.350 2.352 0.000) 3.324 9.942 ( 2.832 -1.584 0.000) 3.245 10.085 ( 0.270 -0.690 0.000) 0.741 10.395 ( 2.649 -4.162 0.000) 4.933 11.617 ( -1.936 -3.688 0.000) 4.166 12.005 ( -1.853 -2.618 0.000) 3.207 12.489 ( -2.091 5.524 0.000) 5.906 12.503 ( -1.679 4.994 0.000) 5.269 12.917 ( -0.336 1.699 0.000) 1.732 12.924 ( -0.472 1.208 0.000) 1.297 13.308 ( 1.494 2.471 0.000) 2.888 13.498 ( 3.828 1.151 0.000) 3.998 13.592 ( 2.497 -0.229 0.000) 2.508 13.619 ( 2.462 -1.013 0.000) 2.663 14.460 ( -1.477 -2.138 0.000) 2.599 14.802 ( -5.458 -6.740 0.000) 8.673 15.131 ( 0.125 -0.757 0.000) 0.767 15.136 ( 0.018 -0.912 0.000) 0.912 16.226 ( 2.237 4.279 0.000) 4.829 16.309 ( 3.549 2.746 0.000) 4.487 18.036 ( -1.106 -1.533 0.000) 1.891 18.062 ( -0.911 -1.385 0.000) 1.658 20.423 ( -1.088 2.158 0.000) 2.417 20.465 ( -0.677 1.451 0.000) 1.601 20.573 ( 0.203 0.067 0.000) 0.214 20.606 ( 0.864 -0.946 0.000) 1.281 20.889 ( 1.337 0.800 0.000) 1.558 20.966 ( -0.399 0.820 0.000) 0.912 21.420 ( 0.262 4.582 0.000) 4.589 21.470 ( 4.410 8.307 0.000) 9.405 21.678 ( -3.984 -2.458 0.000) 4.682 21.786 ( -1.006 -1.374 0.000) 1.703 21.993 ( 0.710 -3.516 0.000) 3.587 22.321 ( 1.795 -5.226 0.000) 5.526 ======================= Grid point 23 (11/28) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 7.676 13.295 0.000) 15.351 1.611 ( 7.198 12.467 0.000) 14.396 1.802 ( 2.154 3.732 0.000) 4.309 1.840 ( 0.182 0.315 0.000) 0.364 1.923 ( -0.997 -1.727 0.000) 1.994 1.977 ( -1.117 -1.935 0.000) 2.235 2.035 ( 5.876 10.178 0.000) 11.752 2.193 ( -4.333 -7.504 0.000) 8.665 2.314 ( 5.664 9.810 0.000) 11.328 2.338 ( -0.093 -0.162 0.000) 0.187 2.674 ( 2.466 4.272 0.000) 4.933 2.723 ( -1.170 -2.026 0.000) 2.340 2.818 ( -0.644 -1.115 0.000) 1.288 2.865 ( -0.711 -1.231 0.000) 1.421 2.926 ( -3.629 -6.286 0.000) 7.258 2.955 ( 4.737 8.204 0.000) 9.474 3.069 ( 7.977 13.816 0.000) 15.953 3.080 ( -5.095 -8.824 0.000) 10.189 3.241 ( 5.193 8.995 0.000) 10.386 3.253 ( 3.003 5.201 0.000) 6.006 3.486 ( 8.901 15.418 0.000) 17.803 3.491 ( 3.777 6.542 0.000) 7.554 3.757 ( 3.716 6.436 0.000) 7.432 3.867 ( 6.093 10.553 0.000) 12.186 3.926 ( -2.591 -4.488 0.000) 5.182 4.003 ( 1.193 2.067 0.000) 2.386 4.195 ( 2.880 4.989 0.000) 5.760 4.391 ( 3.089 5.350 0.000) 6.177 4.407 ( 5.115 8.859 0.000) 10.229 4.811 ( -3.142 -5.442 0.000) 6.284 5.042 ( 8.773 15.195 0.000) 17.546 5.851 ( 9.255 16.030 0.000) 18.510 6.027 ( 0.225 0.390 0.000) 0.450 6.134 ( 0.775 1.342 0.000) 1.550 6.547 ( 2.527 4.377 0.000) 5.054 6.754 ( 2.114 3.661 0.000) 4.228 6.841 ( 2.661 4.609 0.000) 5.322 6.922 ( 1.685 2.918 0.000) 3.370 7.181 ( 4.078 7.064 0.000) 8.157 7.462 ( 1.660 2.876 0.000) 3.321 7.689 ( -2.822 -4.888 0.000) 5.644 7.812 ( 4.383 7.591 0.000) 8.766 7.917 ( 5.241 9.077 0.000) 10.482 8.038 ( -0.578 -1.001 0.000) 1.156 8.235 ( -1.751 -3.033 0.000) 3.502 8.436 ( -0.618 -1.070 0.000) 1.235 8.618 ( 0.883 1.530 0.000) 1.766 8.803 ( -1.325 -2.295 0.000) 2.651 9.044 ( 1.123 1.945 0.000) 2.246 9.433 ( 3.278 5.678 0.000) 6.556 9.606 ( -0.110 -0.191 0.000) 0.221 9.847 ( 0.772 1.337 0.000) 1.544 10.036 ( 2.258 3.911 0.000) 4.516 10.407 ( -4.288 -7.427 0.000) 8.576 11.756 ( -4.630 -8.020 0.000) 9.261 12.124 ( -3.936 -6.817 0.000) 7.872 12.492 ( 2.676 4.635 0.000) 5.352 12.497 ( 2.708 4.691 0.000) 5.417 12.908 ( 1.018 1.763 0.000) 2.035 12.920 ( 0.832 1.441 0.000) 1.664 13.205 ( 3.567 6.178 0.000) 7.134 13.322 ( 4.043 7.003 0.000) 8.086 13.475 ( 3.110 5.387 0.000) 6.221 13.521 ( 1.639 2.839 0.000) 3.278 14.561 ( -3.339 -5.783 0.000) 6.677 15.141 ( -0.596 -1.032 0.000) 1.191 15.149 ( -0.661 -1.145 0.000) 1.322 15.162 ( -12.233 -21.188 0.000) 24.466 16.048 ( 7.060 12.228 0.000) 14.120 16.113 ( 4.945 8.564 0.000) 9.889 18.103 ( -2.041 -3.535 0.000) 4.082 18.121 ( -1.821 -3.154 0.000) 3.642 20.446 ( 0.913 1.581 0.000) 1.826 20.482 ( 0.693 1.200 0.000) 1.386 20.546 ( 0.270 0.467 0.000) 0.539 20.561 ( 0.146 0.252 0.000) 0.292 20.838 ( 2.011 3.484 0.000) 4.023 20.947 ( 1.249 2.164 0.000) 2.498 21.235 ( 7.796 13.504 0.000) 15.593 21.344 ( 3.011 5.215 0.000) 6.021 21.782 ( -1.828 -3.167 0.000) 3.657 21.884 ( -3.500 -6.062 0.000) 6.999 22.009 ( -1.353 -2.343 0.000) 2.705 22.319 ( -2.123 -3.677 0.000) 4.245 ======================= Grid point 24 (12/28) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 7.949 10.016 0.000) 12.787 1.762 ( 3.123 2.372 0.000) 3.922 1.831 ( -0.887 0.425 0.000) 0.984 1.854 ( 0.680 0.093 0.000) 0.686 1.872 ( -2.027 -0.932 0.000) 2.232 1.935 ( -1.494 -2.838 0.000) 3.207 2.051 ( -5.270 -3.239 0.000) 6.186 2.255 ( 7.902 8.478 0.000) 11.589 2.369 ( -5.151 16.603 0.000) 17.384 2.451 ( -5.161 13.945 0.000) 14.869 2.677 ( -2.693 -1.118 0.000) 2.916 2.719 ( -8.025 0.822 0.000) 8.067 2.809 ( 8.054 0.250 0.000) 8.058 2.852 ( 1.498 -0.848 0.000) 1.721 2.864 ( 0.924 -8.577 0.000) 8.626 2.932 ( 0.017 -7.435 0.000) 7.435 2.956 ( 0.004 -2.417 0.000) 2.417 3.339 ( 0.926 4.779 0.000) 4.868 3.364 ( 4.782 -0.492 0.000) 4.807 3.477 ( 16.615 11.080 0.000) 19.971 3.627 ( 1.945 9.563 0.000) 9.759 3.759 ( 4.770 7.560 0.000) 8.938 3.822 ( -0.530 1.099 0.000) 1.220 3.869 ( 2.032 2.421 0.000) 3.161 4.027 ( -1.134 1.930 0.000) 2.239 4.041 ( -0.925 13.736 0.000) 13.767 4.237 ( 2.651 -3.697 0.000) 4.549 4.301 ( -7.052 -12.214 0.000) 14.104 4.561 ( 7.257 -0.775 0.000) 7.298 4.838 ( 1.350 8.312 0.000) 8.421 5.280 ( 5.055 8.350 0.000) 9.761 6.029 ( -0.709 1.639 0.000) 1.786 6.091 ( 4.272 3.323 0.000) 5.412 6.186 ( 3.078 5.775 0.000) 6.544 6.624 ( -0.866 7.563 0.000) 7.613 6.814 ( -0.687 5.729 0.000) 5.770 6.913 ( 2.965 -0.003 0.000) 2.965 6.977 ( 1.345 2.412 0.000) 2.762 7.306 ( 4.536 3.111 0.000) 5.500 7.496 ( 1.448 -2.074 0.000) 2.529 7.601 ( -1.600 -4.102 0.000) 4.404 7.939 ( 2.623 4.959 0.000) 5.610 8.016 ( -0.105 -0.476 0.000) 0.488 8.085 ( 3.453 6.752 0.000) 7.584 8.180 ( -2.975 0.581 0.000) 3.031 8.419 ( 1.669 -4.158 0.000) 4.481 8.629 ( -3.853 6.199 0.000) 7.299 8.763 ( -0.960 -1.483 0.000) 1.767 9.057 ( 3.257 -5.807 0.000) 6.658 9.570 ( 2.110 10.315 0.000) 10.528 9.609 ( -1.551 3.357 0.000) 3.699 9.870 ( 2.315 -2.121 0.000) 3.140 10.069 ( 0.139 -1.396 0.000) 1.403 10.312 ( 0.353 -5.111 0.000) 5.124 11.614 ( -3.249 -5.824 0.000) 6.669 12.010 ( -2.612 -4.232 0.000) 4.973 12.576 ( 0.293 6.346 0.000) 6.352 12.581 ( 0.284 6.244 0.000) 6.250 12.938 ( 0.232 1.920 0.000) 1.934 12.943 ( 0.134 1.510 0.000) 1.516 13.313 ( 2.199 4.740 0.000) 5.225 13.442 ( 3.999 2.445 0.000) 4.688 13.548 ( 2.134 0.655 0.000) 2.232 13.565 ( 2.101 -0.468 0.000) 2.152 14.464 ( -2.206 -3.557 0.000) 4.186 14.827 ( -7.512 -11.388 0.000) 13.643 15.122 ( -0.272 -1.030 0.000) 1.066 15.127 ( -0.349 -1.258 0.000) 1.306 16.237 ( 3.027 7.234 0.000) 7.842 16.270 ( 5.084 4.957 0.000) 7.101 18.039 ( -1.607 -2.547 0.000) 3.012 18.064 ( -1.377 -2.268 0.000) 2.653 20.469 ( -0.744 2.729 0.000) 2.829 20.497 ( -0.682 1.987 0.000) 2.101 20.561 ( 0.969 -0.157 0.000) 0.982 20.575 ( 1.400 -0.785 0.000) 1.605 20.879 ( 0.729 0.848 0.000) 1.118 20.977 ( 0.353 1.178 0.000) 1.230 21.462 ( 2.538 7.494 0.000) 7.912 21.478 ( 5.956 10.982 0.000) 12.493 21.726 ( -2.885 -1.259 0.000) 3.148 21.791 ( -1.778 -2.397 0.000) 2.984 21.945 ( -1.131 -5.440 0.000) 5.556 22.234 ( -0.627 -7.792 0.000) 7.817 ======================= Grid point 25 (13/28) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( -1.882 3.259 0.000) 3.764 1.798 ( 0.921 -1.595 0.000) 1.842 1.817 ( 0.547 -0.948 0.000) 1.095 1.834 ( -0.156 0.271 0.000) 0.313 1.857 ( -0.026 0.045 0.000) 0.052 1.893 ( 0.710 -1.230 0.000) 1.421 1.983 ( -0.681 1.180 0.000) 1.363 2.417 ( -2.202 3.814 0.000) 4.404 2.421 ( -10.451 18.102 0.000) 20.902 2.464 ( -9.172 15.887 0.000) 18.344 2.581 ( 0.447 -0.775 0.000) 0.895 2.669 ( -2.477 4.290 0.000) 4.953 2.808 ( 3.369 -5.835 0.000) 6.738 2.838 ( -1.202 2.081 0.000) 2.403 2.911 ( 1.780 -3.084 0.000) 3.561 2.914 ( 3.767 -6.525 0.000) 7.535 2.952 ( 1.509 -2.613 0.000) 3.017 3.372 ( -1.983 3.434 0.000) 3.965 3.400 ( 4.587 -7.944 0.000) 9.173 3.701 ( -5.206 9.016 0.000) 10.411 3.720 ( 1.519 -2.631 0.000) 3.038 3.742 ( 2.206 -3.821 0.000) 4.412 3.932 ( -0.860 1.489 0.000) 1.719 3.946 ( -2.251 3.899 0.000) 4.502 4.039 ( 1.363 -2.360 0.000) 2.726 4.048 ( -0.205 0.354 0.000) 0.409 4.094 ( -7.948 13.766 0.000) 15.896 4.242 ( 5.030 -8.713 0.000) 10.060 4.621 ( 3.739 -6.476 0.000) 7.477 4.902 ( -3.685 6.383 0.000) 7.370 5.366 ( -1.466 2.540 0.000) 2.933 6.029 ( -1.049 1.817 0.000) 2.098 6.124 ( 1.282 -2.220 0.000) 2.563 6.266 ( -2.372 4.109 0.000) 4.744 6.655 ( -4.665 8.080 0.000) 9.329 6.837 ( -3.397 5.884 0.000) 6.795 6.939 ( 1.702 -2.949 0.000) 3.405 7.003 ( -0.763 1.322 0.000) 1.526 7.375 ( 0.786 -1.362 0.000) 1.572 7.479 ( 1.370 -2.373 0.000) 2.741 7.570 ( 2.013 -3.487 0.000) 4.026 7.987 ( -1.187 2.055 0.000) 2.373 8.011 ( 0.230 -0.399 0.000) 0.461 8.155 ( -1.815 3.144 0.000) 3.631 8.156 ( -1.952 3.381 0.000) 3.904 8.412 ( 3.253 -5.634 0.000) 6.506 8.623 ( -5.128 8.882 0.000) 10.255 8.747 ( 0.248 -0.430 0.000) 0.497 9.055 ( 4.441 -7.693 0.000) 8.883 9.614 ( -2.858 4.950 0.000) 5.716 9.651 ( -5.150 8.920 0.000) 10.300 9.880 ( 2.552 -4.420 0.000) 5.104 10.050 ( 1.804 -3.124 0.000) 3.607 10.296 ( 2.828 -4.899 0.000) 5.657 11.554 ( 1.412 -2.445 0.000) 2.823 11.965 ( 0.808 -1.399 0.000) 1.616 12.612 ( -3.414 5.913 0.000) 6.828 12.616 ( -3.160 5.473 0.000) 6.319 12.950 ( -0.765 1.325 0.000) 1.530 12.952 ( -0.851 1.474 0.000) 1.702 13.357 ( -1.496 2.591 0.000) 2.992 13.491 ( 0.999 -1.731 0.000) 1.998 13.568 ( 1.000 -1.731 0.000) 1.999 13.581 ( 1.379 -2.389 0.000) 2.759 14.426 ( 0.710 -1.230 0.000) 1.420 14.703 ( 1.875 -3.248 0.000) 3.750 15.115 ( 0.440 -0.762 0.000) 0.880 15.117 ( 0.516 -0.894 0.000) 1.032 16.298 ( -1.686 2.920 0.000) 3.372 16.343 ( -0.442 0.766 0.000) 0.885 18.011 ( 0.525 -0.909 0.000) 1.049 18.040 ( 0.493 -0.853 0.000) 0.985 20.476 ( -1.666 2.886 0.000) 3.332 20.501 ( -1.178 2.040 0.000) 2.355 20.569 ( 0.355 -0.615 0.000) 0.710 20.584 ( 0.771 -1.335 0.000) 1.541 20.889 ( 0.249 -0.432 0.000) 0.499 20.985 ( -0.466 0.807 0.000) 0.932 21.533 ( -3.669 6.355 0.000) 7.338 21.637 ( 0.298 -0.516 0.000) 0.595 21.643 ( -4.174 7.230 0.000) 8.349 21.773 ( -0.321 0.557 0.000) 0.643 21.898 ( 3.268 -5.661 0.000) 6.537 22.180 ( 4.856 -8.411 0.000) 9.713 ======================= Grid point 35 (14/28) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 4.451 7.710 0.000) 8.903 1.776 ( 0.026 0.044 0.000) 0.051 1.824 ( -0.477 -0.826 0.000) 0.953 1.837 ( -1.253 -2.170 0.000) 2.506 1.857 ( -0.090 -0.156 0.000) 0.181 1.881 ( -1.231 -2.133 0.000) 2.463 1.993 ( -1.180 -2.044 0.000) 2.360 2.442 ( 5.577 9.659 0.000) 11.153 2.634 ( -1.712 -2.965 0.000) 3.424 2.659 ( 6.128 10.615 0.000) 12.257 2.663 ( -4.054 -7.021 0.000) 8.107 2.712 ( 4.479 7.757 0.000) 8.958 2.770 ( 0.027 0.046 0.000) 0.053 2.824 ( -1.662 -2.879 0.000) 3.324 2.824 ( 1.482 2.568 0.000) 2.965 2.836 ( -0.679 -1.176 0.000) 1.358 2.917 ( -0.843 -1.460 0.000) 1.685 3.295 ( -2.800 -4.850 0.000) 5.601 3.410 ( 1.138 1.971 0.000) 2.276 3.647 ( 3.302 5.720 0.000) 6.605 3.707 ( -1.799 -3.117 0.000) 3.599 3.838 ( 6.060 10.496 0.000) 12.120 3.932 ( 1.040 1.801 0.000) 2.079 3.965 ( 3.648 6.318 0.000) 7.295 4.044 ( -0.328 -0.568 0.000) 0.656 4.079 ( -4.725 -8.185 0.000) 9.451 4.104 ( -4.763 -8.249 0.000) 9.525 4.288 ( 5.685 9.846 0.000) 11.369 4.504 ( -2.663 -4.613 0.000) 5.326 4.968 ( 2.183 3.782 0.000) 4.367 5.391 ( 1.620 2.806 0.000) 3.241 6.057 ( 0.740 1.281 0.000) 1.479 6.093 ( -0.552 -0.957 0.000) 1.105 6.309 ( 2.236 3.872 0.000) 4.471 6.763 ( 3.311 5.735 0.000) 6.623 6.884 ( -1.530 -2.651 0.000) 3.061 6.921 ( 2.527 4.377 0.000) 5.054 6.999 ( -0.283 -0.490 0.000) 0.566 7.363 ( 1.659 2.873 0.000) 3.317 7.442 ( -1.775 -3.074 0.000) 3.550 7.537 ( -1.100 -1.905 0.000) 2.200 8.007 ( -0.148 -0.256 0.000) 0.295 8.008 ( 1.080 1.870 0.000) 2.159 8.187 ( 1.687 2.923 0.000) 3.375 8.217 ( 1.600 2.771 0.000) 3.199 8.327 ( -2.535 -4.390 0.000) 5.070 8.743 ( -0.313 -0.543 0.000) 0.626 8.756 ( 3.487 6.039 0.000) 6.973 8.935 ( -3.448 -5.971 0.000) 6.895 9.691 ( 2.446 4.237 0.000) 4.893 9.773 ( 5.424 9.395 0.000) 10.849 9.809 ( -2.093 -3.625 0.000) 4.185 9.989 ( -3.593 -6.223 0.000) 7.186 10.243 ( -0.945 -1.637 0.000) 1.891 11.529 ( -1.388 -2.404 0.000) 2.776 11.951 ( -0.913 -1.582 0.000) 1.827 12.677 ( 1.805 3.126 0.000) 3.610 12.679 ( 1.691 2.929 0.000) 3.382 12.966 ( 0.393 0.681 0.000) 0.786 12.966 ( 0.448 0.776 0.000) 0.896 13.396 ( 1.931 3.345 0.000) 3.862 13.458 ( -0.385 -0.668 0.000) 0.771 13.547 ( -0.185 -0.321 0.000) 0.370 13.551 ( -0.357 -0.618 0.000) 0.714 14.414 ( -0.792 -1.372 0.000) 1.584 14.672 ( -2.343 -4.058 0.000) 4.686 15.106 ( -0.274 -0.475 0.000) 0.549 15.107 ( -0.349 -0.604 0.000) 0.698 16.335 ( 1.335 2.312 0.000) 2.670 16.342 ( 1.336 2.314 0.000) 2.672 18.002 ( -0.614 -1.063 0.000) 1.228 18.031 ( -0.542 -0.939 0.000) 1.084 20.516 ( 1.045 1.811 0.000) 2.091 20.531 ( 0.745 1.290 0.000) 1.490 20.553 ( -0.362 -0.626 0.000) 0.723 20.561 ( -0.354 -0.614 0.000) 0.709 20.883 ( -0.055 -0.095 0.000) 0.110 20.993 ( 0.238 0.413 0.000) 0.477 21.621 ( 4.497 7.790 0.000) 8.995 21.622 ( 1.408 2.438 0.000) 2.815 21.718 ( -0.170 -0.294 0.000) 0.339 21.817 ( -3.989 -6.909 0.000) 7.978 21.821 ( 3.834 6.641 0.000) 7.668 22.058 ( -5.255 -9.102 0.000) 10.510 ======================= Grid point 109 (15/28) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 0.000 -0.000 21.386) 21.386 0.486 ( -0.000 0.000 21.386) 21.386 0.983 ( 0.000 0.000 40.277) 40.277 1.002 ( -0.000 0.000 -23.103) 23.103 1.002 ( 0.000 -0.000 -23.103) 23.103 1.795 ( 0.000 0.000 -26.644) 26.644 1.919 ( 0.000 -0.000 25.067) 25.067 2.065 ( -0.000 0.000 19.013) 19.013 2.065 ( 0.000 0.000 19.013) 19.013 2.421 ( 0.000 0.000 -11.340) 11.340 2.421 ( -0.000 -0.000 -11.340) 11.340 2.468 ( 0.000 -0.000 -0.165) 0.165 2.517 ( 0.000 0.000 -6.745) 6.745 2.590 ( -0.000 0.000 -29.485) 29.485 2.987 ( 0.000 0.000 2.481) 2.481 2.987 ( 0.000 -0.000 2.481) 2.481 3.034 ( 0.000 0.000 -1.500) 1.500 3.034 ( 0.000 0.000 -1.500) 1.500 3.208 ( 0.000 0.000 7.765) 7.765 3.208 ( 0.000 -0.000 7.765) 7.765 3.307 ( 0.000 0.000 8.218) 8.218 3.358 ( 0.000 0.000 0.653) 0.653 3.398 ( 0.000 -0.000 -7.172) 7.172 3.398 ( 0.000 0.000 -7.172) 7.172 3.611 ( -0.000 0.000 7.204) 7.204 3.823 ( -0.000 -0.000 -7.822) 7.822 3.847 ( 0.000 0.000 0.916) 0.916 3.847 ( -0.000 0.000 0.916) 0.916 3.865 ( -0.000 -0.000 -0.560) 0.560 3.865 ( 0.000 0.000 -0.560) 0.560 4.251 ( -0.000 0.000 20.098) 20.098 4.647 ( 0.000 0.000 -12.524) 12.524 6.065 ( -0.000 0.000 5.576) 5.576 6.065 ( 0.000 0.000 5.576) 5.576 6.264 ( 0.000 -0.000 -10.577) 10.577 6.264 ( 0.000 0.000 -10.577) 10.577 6.705 ( 0.000 -0.000 6.650) 6.650 6.705 ( 0.000 -0.000 6.650) 6.650 6.828 ( 0.000 -0.000 -2.215) 2.215 6.828 ( 0.000 -0.000 -2.215) 2.215 7.345 ( 0.000 -0.000 1.842) 1.842 7.391 ( 0.000 0.000 -1.691) 1.691 8.039 ( -0.000 0.000 2.236) 2.236 8.096 ( -0.000 0.000 -2.271) 2.271 8.469 ( -0.000 0.000 1.930) 1.930 8.469 ( 0.000 0.000 1.930) 1.930 8.544 ( -0.000 -0.000 -3.654) 3.654 8.544 ( 0.000 0.000 -3.654) 3.654 9.522 ( -0.000 0.000 6.404) 6.404 9.522 ( -0.000 -0.000 6.404) 6.404 9.664 ( 0.000 0.000 -4.849) 4.849 9.664 ( 0.000 -0.000 -4.849) 4.849 11.333 ( 0.000 0.000 7.707) 7.707 11.565 ( -0.000 -0.000 -11.075) 11.075 12.321 ( 0.000 -0.000 0.271) 0.271 12.321 ( 0.000 0.000 0.271) 0.271 12.328 ( -0.000 -0.000 -0.276) 0.276 12.328 ( 0.000 0.000 -0.276) 0.276 12.330 ( 0.000 0.000 9.381) 9.381 12.517 ( -0.000 0.000 -5.955) 5.955 12.833 ( 0.000 -0.000 0.279) 0.279 12.833 ( 0.000 -0.000 0.279) 0.279 12.840 ( -0.000 0.000 -0.282) 0.282 12.840 ( 0.000 0.000 -0.282) 0.282 15.188 ( 0.000 -0.000 0.055) 0.055 15.188 ( 0.000 0.000 0.055) 0.055 15.189 ( 0.000 0.000 -0.053) 0.053 15.189 ( 0.000 0.000 -0.053) 0.053 17.007 ( 0.000 0.000 1.114) 1.114 17.035 ( -0.000 -0.000 -1.109) 1.109 18.273 ( 0.000 -0.000 0.010) 0.010 18.273 ( 0.000 0.000 -0.008) 0.008 20.392 ( 0.000 0.000 0.773) 0.773 20.392 ( 0.000 0.000 0.773) 0.773 20.414 ( 0.000 0.000 -1.004) 1.004 20.414 ( 0.000 0.000 -1.004) 1.004 20.571 ( -0.000 0.000 1.023) 1.023 20.571 ( 0.000 -0.000 1.023) 1.023 20.594 ( -0.000 0.000 -0.792) 0.792 20.594 ( -0.000 0.000 -0.792) 0.792 21.952 ( 0.000 -0.000 2.307) 2.307 22.029 ( -0.000 -0.000 -4.163) 4.163 22.265 ( 0.000 -0.000 4.811) 4.811 22.358 ( 0.000 0.000 -2.951) 2.951 ======================= Grid point 110 (16/28) ======================= q-point: ( 0.10 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 15.240 8.799 14.253) 22.646 0.812 ( 15.163 8.754 18.379) 25.384 1.102 ( 7.983 4.609 -19.800) 21.841 1.202 ( 13.927 8.041 -17.478) 23.751 1.244 ( 23.993 13.852 24.410) 36.924 1.815 ( 1.329 0.768 -16.803) 16.873 2.052 ( 1.161 0.670 18.710) 18.758 2.134 ( 6.545 3.779 12.984) 15.023 2.151 ( 16.497 9.524 21.037) 28.380 2.284 ( -2.477 -1.430 -4.100) 4.999 2.396 ( -2.192 -1.266 -10.699) 10.995 2.485 ( -1.873 -1.081 -6.833) 7.167 2.642 ( 3.613 2.086 -12.226) 12.918 2.747 ( 12.422 7.172 -26.366) 30.015 2.890 ( -4.379 -2.528 5.850) 7.733 2.928 ( -3.486 -2.013 4.923) 6.359 2.966 ( -3.519 -2.032 -0.903) 4.163 3.024 ( -0.841 -0.486 -3.075) 3.225 3.236 ( -0.234 -0.135 3.720) 3.730 3.268 ( 4.228 2.441 5.800) 7.581 3.277 ( -8.281 -4.781 4.418) 10.534 3.310 ( -5.268 -3.041 4.958) 7.848 3.427 ( 2.458 1.419 -6.436) 7.034 3.442 ( -0.115 -0.066 -2.361) 2.365 3.554 ( 7.124 4.113 8.120) 11.558 3.666 ( 11.379 6.570 -1.619) 13.239 3.856 ( 1.035 0.597 1.228) 1.714 3.886 ( 1.828 1.055 -1.264) 2.460 4.018 ( 9.350 5.398 10.304) 14.924 4.397 ( 11.985 6.920 19.478) 23.894 4.467 ( 20.399 11.777 -30.075) 38.201 4.781 ( 11.241 6.490 -12.244) 17.844 6.068 ( 0.186 0.107 5.560) 5.565 6.092 ( 2.283 1.318 6.220) 6.756 6.266 ( 0.172 0.099 -10.576) 10.578 6.311 ( 3.970 2.292 -11.607) 12.479 6.714 ( 0.787 0.455 6.675) 6.737 6.785 ( 6.705 3.871 7.077) 10.490 6.837 ( 0.785 0.453 -2.139) 2.324 6.944 ( 8.880 5.127 -5.787) 11.775 7.402 ( 4.807 2.775 1.703) 5.806 7.446 ( 4.718 2.724 -1.701) 5.707 8.004 ( -2.962 -1.710 2.649) 4.326 8.070 ( -2.150 -1.241 -2.583) 3.582 8.447 ( -1.891 -1.091 2.353) 3.210 8.491 ( 1.926 1.112 3.520) 4.164 8.532 ( -1.120 -0.646 -3.942) 4.149 8.599 ( 4.734 2.733 -4.680) 7.196 9.506 ( -1.344 -0.776 6.246) 6.436 9.547 ( 1.541 0.890 8.364) 8.551 9.645 ( -1.602 -0.925 -4.748) 5.096 9.688 ( 2.036 1.175 -4.228) 4.837 10.475 ( -39.203 -22.634 40.758) 60.913 11.093 ( -27.849 -16.079 -17.048) 36.397 12.230 ( -3.865 -2.232 6.847) 8.173 12.331 ( 0.830 0.479 0.281) 0.998 12.338 ( 0.851 0.491 -0.286) 1.023 12.405 ( -3.375 -1.949 -7.982) 8.883 12.765 ( 21.208 12.244 3.704) 24.767 12.840 ( 0.583 0.337 0.321) 0.746 12.848 ( 0.659 0.381 -0.323) 0.827 12.866 ( 8.449 4.878 -2.647) 10.109 12.899 ( 6.014 3.472 0.455) 6.959 12.957 ( 17.815 10.285 -8.208) 22.148 15.183 ( -0.378 -0.218 0.136) 0.457 15.186 ( -0.266 -0.153 -0.135) 0.335 15.242 ( 2.660 1.536 5.259) 6.090 15.292 ( 8.455 4.881 -0.773) 9.793 16.229 ( -36.966 -21.343 29.971) 52.156 16.643 ( -29.156 -16.833 -8.870) 34.815 18.258 ( -1.340 -0.774 0.003) 1.547 18.258 ( -1.249 -0.721 -0.050) 1.443 20.393 ( 0.128 0.074 0.774) 0.788 20.415 ( 0.128 0.074 -1.002) 1.013 20.483 ( 5.040 2.910 0.358) 5.830 20.488 ( 7.198 4.156 -0.002) 8.311 20.573 ( 0.216 0.125 1.013) 1.043 20.596 ( 0.200 0.116 -0.785) 0.819 20.727 ( 9.570 5.525 3.661) 11.642 20.912 ( 15.012 8.667 -13.741) 22.120 21.994 ( 3.182 1.837 3.358) 4.978 22.118 ( 4.883 2.819 -7.168) 9.120 22.168 ( -5.963 -3.443 5.152) 8.600 22.277 ( -6.462 -3.731 -3.398) 8.199 ======================= Grid point 111 (17/28) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 16.467 9.507 7.788) 20.548 1.101 ( 12.020 6.940 20.007) 24.350 1.322 ( 10.581 6.109 -13.486) 18.197 1.500 ( 11.418 6.592 -13.738) 19.041 1.804 ( 16.051 9.267 0.697) 18.547 1.840 ( 1.176 0.679 -1.606) 2.103 2.052 ( -0.451 -0.260 14.102) 14.112 2.311 ( 9.058 5.229 10.308) 14.685 2.323 ( -3.670 -2.119 -9.189) 10.119 2.337 ( 2.346 1.354 5.819) 6.418 2.534 ( 8.842 5.105 -11.767) 15.579 2.565 ( -2.301 -1.329 -6.124) 6.676 2.633 ( 21.883 12.634 16.034) 29.927 2.820 ( -3.634 -2.098 6.404) 7.656 2.868 ( 0.182 0.105 2.434) 2.443 2.949 ( 1.217 0.703 -3.984) 4.225 2.993 ( 1.377 0.795 -3.469) 3.816 3.086 ( -6.294 -3.634 9.270) 11.779 3.146 ( 16.395 9.466 -19.370) 27.085 3.223 ( -1.147 -0.662 0.487) 1.412 3.246 ( -1.832 -1.058 0.444) 2.162 3.307 ( -7.066 -4.080 -5.871) 10.053 3.372 ( 4.717 2.723 4.532) 7.085 3.504 ( 4.095 2.364 -5.309) 7.109 3.860 ( 14.288 8.249 6.333) 17.672 3.896 ( 2.281 1.317 1.335) 2.953 3.950 ( 3.952 2.282 -3.690) 5.869 3.988 ( 14.195 8.195 -4.033) 16.880 4.210 ( 7.392 4.268 16.019) 18.151 4.710 ( 2.751 1.588 -24.954) 25.155 4.748 ( 17.761 10.254 18.620) 27.700 5.116 ( 17.192 9.926 -11.846) 23.117 6.072 ( 0.153 0.089 5.537) 5.540 6.164 ( 3.838 2.216 7.935) 9.089 6.271 ( 0.172 0.099 -10.591) 10.593 6.432 ( 6.307 3.641 -13.736) 15.547 6.738 ( 1.289 0.744 6.810) 6.970 6.864 ( 1.486 0.858 -2.116) 2.724 6.982 ( 9.912 5.723 7.367) 13.611 7.171 ( 10.165 5.869 -7.742) 14.060 7.549 ( 7.687 4.438 1.482) 8.999 7.592 ( 7.737 4.467 -1.797) 9.113 7.915 ( -4.468 -2.580 3.714) 6.357 8.010 ( -2.876 -1.660 -3.956) 5.165 8.385 ( -3.445 -1.989 3.478) 5.284 8.494 ( -2.206 -1.274 -4.687) 5.335 8.554 ( 3.568 2.060 7.607) 8.651 8.749 ( 7.978 4.606 -7.485) 11.870 9.463 ( -2.406 -1.389 5.907) 6.528 9.514 ( -6.015 -3.473 25.477) 26.407 9.595 ( -2.700 -1.559 -4.532) 5.501 9.752 ( 3.520 2.032 -3.051) 5.082 9.982 ( -5.157 -2.977 17.877) 18.842 10.548 ( -18.716 -10.805 -21.485) 30.474 12.114 ( -6.198 -3.579 7.213) 10.162 12.289 ( -6.377 -3.682 -6.966) 10.137 12.358 ( 1.499 0.866 0.308) 1.759 12.366 ( 1.539 0.889 -0.312) 1.805 12.858 ( 0.948 0.547 0.379) 1.158 12.867 ( 0.982 0.567 -0.378) 1.196 13.011 ( 6.802 3.927 1.237) 7.951 13.041 ( 8.248 4.762 -1.231) 9.603 13.195 ( 14.162 8.176 3.338) 16.690 13.296 ( 10.877 6.280 -5.218) 13.600 15.137 ( -12.625 -7.289 22.106) 26.480 15.171 ( -0.616 -0.356 0.211) 0.742 15.177 ( -0.567 -0.328 -0.209) 0.688 15.499 ( 5.078 2.932 -8.054) 9.963 15.848 ( 1.295 0.748 3.521) 3.825 15.978 ( -22.491 -12.985 -6.560) 26.786 18.213 ( -2.554 -1.475 0.105) 2.952 18.216 ( -2.411 -1.392 -0.154) 2.788 20.397 ( 0.244 0.141 0.780) 0.830 20.420 ( 0.257 0.148 -1.004) 1.047 20.579 ( 0.267 0.154 0.996) 1.042 20.602 ( 0.252 0.145 -0.772) 0.825 20.625 ( 7.044 4.067 1.784) 8.327 20.684 ( 9.033 5.215 -3.170) 10.902 20.942 ( 8.849 5.109 7.034) 12.406 21.128 ( 6.007 3.468 -8.102) 10.666 21.992 ( -7.022 -4.054 4.211) 9.136 22.054 ( -1.347 -0.777 1.784) 2.367 22.113 ( -4.072 -2.351 0.029) 4.703 22.243 ( 3.601 2.079 -8.007) 9.022 ======================= Grid point 112 (18/28) ======================= q-point: ( 0.30 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 12.044 6.954 16.091) 21.269 1.418 ( 13.742 7.934 3.961) 16.355 1.556 ( 9.520 5.496 -7.824) 13.492 1.722 ( 7.969 4.601 -12.212) 15.291 1.848 ( -0.072 -0.042 1.856) 1.858 1.918 ( -1.023 -0.590 -3.974) 4.146 2.033 ( -1.220 -0.704 9.562) 9.665 2.231 ( -4.346 -2.509 -7.456) 8.988 2.235 ( -3.877 -2.238 7.114) 8.405 2.340 ( -8.150 -4.705 -0.724) 9.438 2.743 ( -2.912 -1.682 9.324) 9.912 2.760 ( 4.149 2.396 4.799) 6.782 2.893 ( 5.875 3.392 -0.703) 6.820 2.901 ( 1.484 0.857 -2.797) 3.280 2.932 ( 9.374 5.412 1.023) 10.873 2.938 ( 8.293 4.788 1.120) 9.641 3.062 ( 7.353 4.245 -4.550) 9.632 3.155 ( -5.333 -3.079 -3.838) 7.256 3.185 ( -0.991 -0.572 2.059) 2.356 3.218 ( 17.726 10.234 8.727) 22.251 3.262 ( 3.731 2.154 -3.963) 5.853 3.456 ( 7.097 4.097 -0.402) 8.205 3.500 ( 8.194 4.731 -5.008) 10.705 3.607 ( 5.025 2.901 -4.383) 7.272 3.945 ( 1.734 1.001 2.292) 3.043 4.079 ( 7.529 4.347 -10.563) 13.680 4.106 ( 4.464 2.577 7.404) 9.022 4.240 ( 8.958 5.172 3.276) 10.850 4.399 ( 9.191 5.306 2.288) 10.857 4.668 ( -4.906 -2.833 -14.332) 15.411 5.155 ( 17.056 9.847 18.072) 26.729 5.516 ( 16.968 9.796 -11.777) 22.860 6.072 ( -0.237 -0.137 5.503) 5.510 6.256 ( 4.007 2.313 10.057) 11.070 6.271 ( -0.202 -0.117 -10.654) 10.657 6.579 ( 6.179 3.568 -15.839) 17.372 6.768 ( 1.256 0.725 7.071) 7.218 6.901 ( 1.634 0.944 -2.346) 3.011 7.206 ( 9.265 5.349 6.630) 12.587 7.381 ( 7.982 4.608 -6.971) 11.556 7.732 ( 7.964 4.598 1.501) 9.318 7.779 ( 8.341 4.816 -2.064) 9.850 7.814 ( -4.205 -2.428 4.949) 6.934 7.947 ( -2.578 -1.488 -6.022) 6.718 8.296 ( -4.248 -2.453 4.856) 6.903 8.432 ( -3.116 -1.799 -5.558) 6.621 8.647 ( 4.396 2.538 12.270) 13.278 8.934 ( 7.601 4.388 -9.525) 12.952 9.363 ( -5.239 -3.025 29.351) 29.968 9.402 ( -2.801 -1.617 5.676) 6.533 9.529 ( -2.884 -1.665 -4.389) 5.510 9.836 ( 3.217 1.858 -5.780) 6.871 10.015 ( 3.659 2.113 2.728) 5.029 10.259 ( -6.372 -3.679 -18.492) 19.902 11.958 ( -7.109 -4.104 7.716) 11.266 12.132 ( -7.040 -4.065 -6.214) 10.232 12.396 ( 1.706 0.985 0.350) 2.001 12.405 ( 1.756 1.014 -0.352) 2.058 12.880 ( 0.951 0.549 0.366) 1.157 12.889 ( 0.883 0.510 -0.364) 1.083 13.171 ( 6.967 4.022 2.636) 8.465 13.233 ( 8.371 4.833 -2.325) 9.942 13.447 ( 8.308 4.797 1.721) 9.747 13.490 ( 6.597 3.809 -1.722) 7.809 14.833 ( -12.092 -6.982 15.544) 20.894 15.156 ( -0.673 -0.388 0.217) 0.806 15.162 ( -0.709 -0.409 -0.215) 0.846 15.216 ( -20.165 -11.642 -14.779) 27.579 15.953 ( 10.258 5.922 3.253) 12.283 16.013 ( 9.722 5.613 -1.726) 11.358 18.145 ( -3.310 -1.911 0.272) 3.832 18.152 ( -3.119 -1.801 -0.282) 3.613 20.404 ( 0.294 0.170 0.797) 0.866 20.427 ( 0.323 0.186 -1.026) 1.091 20.584 ( 0.160 0.093 0.991) 1.008 20.606 ( 0.158 0.091 -0.762) 0.783 20.777 ( 5.842 3.373 2.431) 7.170 20.855 ( 5.394 3.115 -4.019) 7.413 21.143 ( 9.072 5.238 4.948) 11.585 21.245 ( 4.948 2.857 -3.432) 6.665 21.850 ( -5.392 -3.113 2.231) 6.614 21.908 ( -6.811 -3.932 -2.492) 8.250 22.126 ( 0.789 0.455 6.240) 6.306 22.293 ( 0.909 0.525 -7.002) 7.080 ======================= Grid point 113 (19/28) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 10.071 5.815 11.657) 16.466 1.682 ( 9.069 5.236 1.638) 10.600 1.742 ( 6.685 3.860 -3.597) 8.517 1.826 ( 0.790 0.456 -3.288) 3.412 1.838 ( -0.468 -0.270 0.765) 0.936 1.891 ( -0.384 -0.222 -4.574) 4.595 1.997 ( -1.880 -1.085 5.506) 5.919 2.130 ( -4.428 -2.557 -5.903) 7.810 2.144 ( -7.030 -4.058 5.146) 9.611 2.227 ( 1.435 0.829 -1.116) 1.998 2.691 ( -1.598 -0.923 11.037) 11.190 2.716 ( -3.118 -1.800 2.959) 4.660 2.799 ( -4.632 -2.674 -0.398) 5.363 2.908 ( 0.000 0.000 -6.604) 6.604 2.957 ( -0.622 -0.359 0.691) 0.997 3.033 ( -3.248 -1.875 -2.340) 4.420 3.141 ( -0.288 -0.166 1.254) 1.297 3.205 ( 1.250 0.721 -4.032) 4.282 3.500 ( 20.423 11.791 0.021) 23.582 3.505 ( 4.961 2.864 3.872) 6.914 3.539 ( 19.163 11.064 -3.065) 22.339 3.608 ( 7.110 4.105 2.197) 8.499 3.633 ( 4.811 2.778 0.126) 5.557 3.720 ( 4.183 2.415 -1.220) 4.981 3.966 ( 0.066 0.038 6.109) 6.109 4.073 ( -5.684 -3.282 8.601) 10.819 4.259 ( 6.926 3.998 -17.631) 19.359 4.324 ( -6.955 -4.015 -9.984) 12.813 4.511 ( 2.764 1.596 5.403) 6.275 4.647 ( 4.488 2.591 -3.866) 6.466 5.483 ( 10.926 6.308 18.173) 22.123 5.847 ( 11.218 6.477 -11.799) 17.521 6.061 ( -0.594 -0.343 5.003) 5.050 6.257 ( -1.060 -0.612 -10.742) 10.812 6.333 ( 2.561 1.479 11.710) 12.077 6.695 ( 3.736 2.157 -17.182) 17.715 6.792 ( 0.727 0.420 7.307) 7.355 6.932 ( 1.029 0.594 -2.731) 2.978 7.387 ( 6.465 3.733 5.038) 9.006 7.517 ( 3.530 2.038 -4.789) 6.289 7.734 ( -2.507 -1.447 5.276) 6.018 7.892 ( 5.749 3.319 2.097) 6.961 7.897 ( -1.739 -1.004 -7.997) 8.245 7.952 ( 6.354 3.668 -2.411) 7.723 8.202 ( -3.721 -2.148 5.677) 7.120 8.357 ( -3.264 -1.885 -6.202) 7.258 8.739 ( 3.301 1.906 15.514) 15.976 9.056 ( 2.620 1.513 -1.771) 3.506 9.303 ( -0.127 -0.073 16.534) 16.535 9.344 ( -2.016 -1.164 5.703) 6.159 9.473 ( -1.910 -1.103 -4.417) 4.937 9.867 ( -0.402 -0.232 -17.435) 17.441 10.071 ( 1.838 1.061 5.001) 5.433 10.244 ( 2.600 1.501 -10.292) 10.721 11.813 ( -5.099 -2.944 8.371) 10.234 11.990 ( -4.891 -2.824 -5.909) 8.174 12.430 ( 1.165 0.673 0.393) 1.402 12.440 ( 1.203 0.695 -0.392) 1.444 12.898 ( 0.611 0.353 0.268) 0.755 12.905 ( 0.475 0.274 -0.268) 0.611 13.309 ( 4.677 2.700 3.759) 6.580 13.401 ( 5.834 3.368 -3.525) 7.603 13.585 ( 3.939 2.274 0.928) 4.642 13.604 ( 3.406 1.966 -0.637) 3.984 14.616 ( -6.739 -3.891 8.647) 11.633 14.840 ( -11.859 -6.847 -8.908) 16.336 15.143 ( -0.436 -0.252 0.155) 0.527 15.147 ( -0.529 -0.305 -0.153) 0.629 16.166 ( 7.152 4.129 2.088) 8.519 16.216 ( 7.103 4.101 -1.818) 8.401 18.073 ( -2.618 -1.511 0.468) 3.059 18.085 ( -2.438 -1.408 -0.434) 2.848 20.410 ( 0.211 0.122 0.817) 0.853 20.433 ( 0.236 0.136 -1.060) 1.094 20.586 ( 0.042 0.024 1.001) 1.002 20.609 ( 0.046 0.027 -0.759) 0.760 20.879 ( 3.072 1.774 1.876) 4.013 20.930 ( 1.573 0.908 -2.126) 2.796 21.337 ( 7.009 4.047 0.728) 8.126 21.355 ( 4.559 2.632 -0.520) 5.290 21.744 ( -4.055 -2.341 1.336) 4.869 21.786 ( -3.625 -2.093 -2.087) 4.677 22.127 ( -0.417 -0.241 6.938) 6.955 22.295 ( -0.399 -0.230 -6.347) 6.364 ======================= Grid point 114 (20/28) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 0.000 0.000 6.076) 6.076 1.798 ( -0.000 -0.000 1.294) 1.294 1.823 ( 0.000 0.000 -0.962) 0.962 1.833 ( -0.000 -0.000 -1.509) 1.509 1.868 ( -0.000 -0.000 -0.054) 0.054 1.872 ( 0.000 0.000 -0.094) 0.094 1.968 ( 0.000 0.000 2.785) 2.785 2.022 ( 0.000 0.000 10.020) 10.020 2.060 ( 0.000 0.000 -5.188) 5.188 2.272 ( 0.000 0.000 -7.766) 7.766 2.669 ( 0.000 0.000 3.803) 3.803 2.672 ( 0.000 0.000 11.749) 11.749 2.738 ( 0.000 0.000 -0.614) 0.614 2.908 ( 0.000 0.000 -7.450) 7.450 2.949 ( 0.000 0.000 1.315) 1.315 2.995 ( -0.000 -0.000 -1.758) 1.758 3.137 ( 0.000 0.000 1.135) 1.135 3.214 ( 0.000 0.000 -5.415) 5.415 3.551 ( 0.000 0.000 3.640) 3.640 3.654 ( 0.000 0.000 -4.231) 4.231 3.723 ( 0.000 0.000 3.999) 3.999 3.787 ( -0.000 -0.000 -1.640) 1.640 3.800 ( -0.000 -0.000 6.849) 6.849 3.888 ( 0.000 0.000 1.510) 1.510 3.958 ( 0.000 0.000 11.593) 11.593 3.998 ( -0.000 -0.000 -3.961) 3.961 4.039 ( 0.000 0.000 -9.409) 9.409 4.344 ( 0.000 0.000 -19.476) 19.476 4.562 ( 0.000 0.000 7.665) 7.665 4.709 ( 0.000 0.000 -4.287) 4.287 5.615 ( 0.000 0.000 18.643) 18.643 5.979 ( 0.000 0.000 -8.807) 8.807 6.059 ( 0.000 0.000 1.266) 1.266 6.236 ( 0.000 0.000 -10.685) 10.685 6.364 ( 0.000 0.000 12.318) 12.318 6.739 ( 0.000 0.000 -17.602) 17.602 6.800 ( 0.000 0.000 7.386) 7.386 6.944 ( 0.000 0.000 -2.933) 2.933 7.477 ( 0.000 0.000 3.116) 3.116 7.541 ( 0.000 0.000 -0.666) 0.666 7.709 ( 0.000 0.000 3.602) 3.602 7.875 ( 0.000 0.000 -9.040) 9.040 7.967 ( -0.000 -0.000 2.847) 2.847 8.035 ( -0.000 -0.000 -2.459) 2.459 8.150 ( 0.000 0.000 5.558) 5.558 8.310 ( 0.000 0.000 -6.536) 6.536 8.780 ( 0.000 0.000 16.552) 16.552 9.077 ( 0.000 0.000 7.013) 7.013 9.314 ( 0.000 0.000 5.913) 5.913 9.320 ( 0.000 0.000 5.785) 5.785 9.450 ( 0.000 0.000 -4.473) 4.473 9.856 ( 0.000 0.000 -21.610) 21.610 10.098 ( 0.000 0.000 7.710) 7.710 10.283 ( 0.000 0.000 -8.705) 8.705 11.751 ( 0.000 0.000 8.698) 8.698 11.931 ( 0.000 0.000 -5.854) 5.854 12.444 ( 0.000 0.000 0.412) 0.412 12.454 ( 0.000 0.000 -0.410) 0.410 12.906 ( 0.000 0.000 0.186) 0.186 12.910 ( 0.000 0.000 -0.186) 0.186 13.365 ( 0.000 0.000 4.261) 4.261 13.472 ( 0.000 0.000 -4.182) 4.182 13.629 ( 0.000 0.000 0.694) 0.694 13.643 ( 0.000 0.000 -0.428) 0.428 14.537 ( 0.000 0.000 6.260) 6.260 14.701 ( 0.000 0.000 -6.566) 6.566 15.138 ( 0.000 0.000 0.096) 0.096 15.140 ( 0.000 0.000 -0.094) 0.094 16.251 ( 0.000 0.000 2.025) 2.025 16.302 ( 0.000 0.000 -1.967) 1.967 18.041 ( -0.000 -0.000 0.572) 0.572 18.055 ( 0.000 0.000 -0.514) 0.514 20.412 ( 0.000 0.000 0.827) 0.827 20.436 ( 0.000 0.000 -1.077) 1.077 20.587 ( 0.000 0.000 1.008) 1.008 20.609 ( 0.000 0.000 -0.758) 0.758 20.916 ( 0.000 0.000 1.162) 1.162 20.943 ( 0.000 0.000 -0.976) 0.976 21.404 ( 0.000 0.000 0.820) 0.820 21.439 ( 0.000 0.000 -1.878) 1.878 21.686 ( 0.000 0.000 2.312) 2.312 21.745 ( 0.000 0.000 -2.532) 2.532 22.120 ( 0.000 0.000 7.203) 7.203 22.288 ( 0.000 0.000 -6.138) 6.138 ======================= Grid point 121 (21/28) ======================= q-point: ( 0.10 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 10.588 18.339 9.024) 23.019 1.020 ( 6.714 11.629 20.025) 24.111 1.284 ( 7.002 12.128 -14.699) 20.302 1.418 ( 7.023 12.164 -13.933) 19.784 1.673 ( 13.449 23.294 6.310) 27.628 1.832 ( 0.503 0.871 -4.455) 4.567 2.108 ( 2.113 3.661 13.851) 14.482 2.199 ( 2.040 3.533 11.692) 12.383 2.277 ( 2.089 3.618 -1.245) 4.359 2.409 ( 3.026 5.241 -7.604) 9.718 2.448 ( 0.794 1.375 4.122) 4.417 2.545 ( 11.681 20.232 2.633) 23.510 2.569 ( -4.131 -7.155 -5.433) 9.888 2.839 ( 0.266 0.461 -0.268) 0.596 2.894 ( -1.408 -2.439 2.694) 3.897 2.947 ( 0.396 0.686 -1.479) 1.678 2.984 ( -1.111 -1.924 -4.018) 4.592 3.010 ( 5.707 9.885 -10.476) 15.493 3.146 ( -0.051 -0.088 2.205) 2.207 3.215 ( -2.057 -3.563 2.913) 5.041 3.226 ( -0.576 -0.997 0.046) 1.153 3.348 ( -4.188 -7.253 -5.862) 10.223 3.380 ( 2.756 4.773 4.687) 7.235 3.513 ( 3.379 5.853 -4.764) 8.269 3.757 ( 7.166 12.413 4.489) 15.019 3.855 ( 5.833 10.103 -3.298) 12.123 3.913 ( 2.318 4.015 0.781) 4.701 3.937 ( 4.159 7.204 -1.761) 8.502 4.157 ( 4.126 7.146 16.241) 18.217 4.643 ( 9.747 16.883 18.019) 26.546 4.681 ( 3.723 6.449 -26.865) 27.878 5.015 ( 9.432 16.337 -11.920) 22.315 6.074 ( 0.246 0.426 5.560) 5.582 6.136 ( 1.726 2.989 7.104) 7.898 6.276 ( 0.556 0.962 -10.426) 10.485 6.391 ( 3.216 5.571 -13.012) 14.516 6.736 ( 0.974 1.686 6.569) 6.852 6.853 ( 1.030 1.784 -0.973) 2.278 6.923 ( 5.129 8.883 6.456) 12.120 7.104 ( 5.711 9.891 -7.593) 13.715 7.504 ( 4.183 7.245 1.532) 8.505 7.547 ( 4.189 7.255 -1.765) 8.561 7.942 ( -2.487 -4.308 3.365) 6.005 8.027 ( -1.684 -2.917 -3.474) 4.838 8.412 ( -1.433 -2.481 3.263) 4.342 8.512 ( -0.285 -0.494 -1.907) 1.990 8.533 ( 1.220 2.114 3.413) 4.196 8.692 ( 3.796 6.575 -6.459) 9.968 9.481 ( -1.000 -1.732 5.925) 6.254 9.538 ( -2.260 -3.914 18.999) 19.530 9.616 ( -1.034 -1.790 -4.087) 4.580 9.730 ( 1.753 3.036 -3.311) 4.822 10.034 ( -7.871 -13.632 27.364) 31.569 10.669 ( -12.744 -22.073 -20.961) 33.000 12.149 ( -3.308 -5.730 7.051) 9.669 12.315 ( -2.823 -4.890 -5.356) 7.783 12.362 ( 1.097 1.900 -0.181) 2.202 12.366 ( 0.560 0.970 -1.671) 2.012 12.854 ( 0.624 1.080 0.344) 1.294 12.863 ( 0.634 1.099 -0.304) 1.305 12.970 ( 3.668 6.354 0.683) 7.368 12.988 ( 4.581 7.935 -0.854) 9.202 13.101 ( 8.966 15.529 3.770) 18.323 13.221 ( 7.177 12.431 -6.688) 15.836 15.172 ( -1.498 -2.595 3.585) 4.673 15.176 ( -0.349 -0.605 0.085) 0.704 15.212 ( -3.982 -6.896 15.938) 17.817 15.453 ( 5.425 9.397 -4.225) 11.645 15.860 ( -3.982 -6.897 9.904) 12.709 16.137 ( -16.600 -28.753 -10.152) 34.718 18.228 ( -1.297 -2.247 0.068) 2.596 18.230 ( -1.224 -2.120 -0.123) 2.451 20.406 ( 0.465 0.805 0.672) 1.147 20.427 ( 0.444 0.770 -0.974) 1.319 20.539 ( 1.221 2.115 0.443) 2.482 20.541 ( 0.590 1.022 0.344) 1.230 20.640 ( 2.725 4.720 0.155) 5.452 20.658 ( 4.640 8.037 -1.527) 9.406 20.885 ( 5.304 9.187 6.732) 12.563 21.086 ( 4.182 7.244 -9.853) 12.925 22.037 ( -4.251 -7.363 4.759) 9.744 22.046 ( 1.357 2.351 4.006) 4.839 22.154 ( -4.303 -7.452 -2.879) 9.074 22.213 ( 2.398 4.153 -8.066) 9.384 ======================= Grid point 122 (22/28) ======================= q-point: ( 0.20 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 9.461 9.733 16.899) 21.675 1.349 ( 10.022 16.462 4.944) 19.897 1.524 ( 6.154 12.372 -8.873) 16.421 1.644 ( 7.514 7.628 -12.814) 16.699 1.850 ( 0.368 0.793 1.695) 1.907 1.913 ( 1.503 1.474 -2.914) 3.595 2.124 ( -4.982 5.720 7.918) 10.965 2.223 ( -0.003 -2.989 2.567) 3.940 2.356 ( -6.790 -0.412 -0.137) 6.804 2.397 ( -3.589 -4.671 -0.274) 5.897 2.608 ( 17.142 14.702 4.229) 22.976 2.658 ( 14.681 5.145 1.136) 15.598 2.808 ( -2.265 -0.207 4.445) 4.993 2.837 ( 0.095 -2.094 0.683) 2.204 2.934 ( -0.576 -2.315 -3.161) 3.961 2.959 ( 2.983 9.271 -4.471) 10.716 3.018 ( 0.254 -1.508 4.123) 4.398 3.078 ( 10.759 13.513 7.948) 19.014 3.155 ( 3.370 -2.854 3.600) 5.697 3.187 ( -3.919 -6.686 -3.492) 8.501 3.228 ( -0.226 0.651 -5.140) 5.186 3.403 ( 8.400 12.035 -10.055) 17.790 3.492 ( 3.705 9.613 2.203) 10.535 3.631 ( 1.591 8.952 -4.890) 10.324 3.926 ( 3.181 3.047 1.293) 4.590 4.005 ( 6.114 4.376 -6.489) 9.931 4.035 ( 5.778 5.387 4.927) 9.310 4.167 ( 7.430 9.445 -2.425) 12.260 4.292 ( 6.856 3.673 12.672) 14.869 4.699 ( -2.239 -2.870 -18.640) 18.992 5.020 ( 13.517 16.388 17.958) 27.817 5.381 ( 13.394 16.019 -11.732) 23.951 6.080 ( -0.197 0.658 5.592) 5.634 6.196 ( 2.597 0.762 5.772) 6.375 6.307 ( 0.482 3.795 -7.593) 8.502 6.517 ( 5.178 4.750 -14.751) 16.340 6.774 ( 0.716 2.770 6.606) 7.199 6.894 ( 1.355 2.297 -1.694) 3.159 7.118 ( 7.481 7.371 6.839) 12.533 7.298 ( 6.995 6.376 -7.108) 11.837 7.670 ( 6.173 7.524 1.480) 9.844 7.716 ( 6.377 7.879 -2.002) 10.333 7.847 ( -3.379 -4.162 4.469) 6.979 7.965 ( -2.044 -2.719 -5.296) 6.294 8.349 ( -3.472 -1.630 4.779) 6.128 8.484 ( -2.547 0.107 -5.335) 5.913 8.596 ( 3.342 2.064 9.890) 10.641 8.844 ( 6.795 4.707 -9.251) 12.406 9.397 ( -5.013 -6.950 29.623) 30.838 9.444 ( -1.909 -0.358 5.783) 6.100 9.573 ( -2.524 -0.592 -2.916) 3.902 9.800 ( 2.939 2.520 -3.224) 5.038 9.972 ( 2.878 1.798 4.590) 5.708 10.316 ( -8.484 -11.366 -20.833) 25.203 12.013 ( -5.292 -6.416 7.451) 11.167 12.183 ( -5.102 -6.452 -6.214) 10.309 12.407 ( 0.827 3.723 -0.015) 3.814 12.409 ( 1.143 3.485 -0.202) 3.673 12.879 ( 0.641 1.530 0.365) 1.699 12.887 ( 0.686 1.410 -0.305) 1.598 13.112 ( 5.430 6.068 1.929) 8.369 13.158 ( 6.624 6.772 -1.720) 9.628 13.363 ( 7.813 7.908 2.133) 11.319 13.420 ( 6.074 5.669 -2.498) 8.676 14.935 ( -10.071 -11.802 18.589) 24.213 15.160 ( -0.611 -0.931 0.004) 1.113 15.167 ( -0.675 -0.753 -0.005) 1.011 15.380 ( -14.647 -16.705 -16.639) 27.756 15.880 ( 5.350 6.198 3.565) 8.930 15.933 ( 6.857 7.359 -1.180) 10.127 18.171 ( -2.388 -2.773 0.201) 3.664 18.176 ( -2.253 -2.634 -0.227) 3.474 20.419 ( -0.436 1.725 0.676) 1.903 20.439 ( -0.349 1.557 -0.949) 1.856 20.560 ( 1.602 -0.937 0.651) 1.967 20.570 ( 2.168 -1.240 -0.198) 2.505 20.756 ( 3.261 6.616 1.692) 7.568 20.818 ( 4.385 6.415 -3.582) 8.556 21.075 ( 6.975 8.519 6.048) 12.561 21.208 ( 3.937 4.814 -4.862) 7.894 21.896 ( -4.579 -5.237 3.005) 7.578 21.968 ( -5.637 -6.244 -2.727) 8.843 22.109 ( 0.967 0.228 5.525) 5.613 22.268 ( 1.464 0.083 -7.124) 7.274 ======================= Grid point 123 (23/28) ======================= q-point: ( 0.30 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 9.948 7.716 13.142) 18.199 1.637 ( 7.052 11.815 2.078) 13.915 1.721 ( 4.315 8.652 -4.146) 10.520 1.801 ( 3.854 3.037 -8.570) 9.876 1.853 ( -0.759 0.746 1.026) 1.478 1.894 ( -1.641 -1.377 -2.228) 3.091 2.109 ( -4.751 8.209 4.168) 10.360 2.174 ( -3.424 -0.155 0.959) 3.559 2.250 ( -4.280 -1.767 2.978) 5.505 2.271 ( -7.135 2.571 -0.937) 7.641 2.701 ( -2.271 -1.183 5.535) 6.099 2.768 ( -3.810 -1.874 2.743) 5.055 2.840 ( 1.150 -2.197 -1.500) 2.898 2.877 ( 1.257 -2.275 -2.491) 3.600 2.947 ( -0.348 -2.426 2.037) 3.187 3.032 ( -1.639 -6.612 -3.327) 7.581 3.113 ( 1.360 -3.211 2.728) 4.427 3.179 ( 4.319 3.965 -3.612) 6.886 3.217 ( 22.883 12.263 1.411) 26.000 3.306 ( 11.292 4.453 -3.576) 12.654 3.487 ( 7.648 13.111 4.244) 15.761 3.575 ( 5.638 9.271 4.589) 11.781 3.680 ( 1.879 11.420 -3.783) 12.177 3.739 ( 0.529 9.409 -2.992) 9.887 3.963 ( -0.243 -0.461 3.492) 3.530 4.108 ( -0.087 -0.761 9.332) 9.363 4.172 ( 6.590 3.592 -14.542) 16.364 4.325 ( 4.600 2.673 -0.763) 5.375 4.453 ( 6.195 -0.276 -0.909) 6.268 4.612 ( -1.412 -1.664 -7.988) 8.281 5.383 ( 11.225 12.451 17.943) 24.556 5.744 ( 11.497 12.586 -11.840) 20.755 6.078 ( -0.902 0.704 5.471) 5.589 6.227 ( 1.517 -1.708 -0.195) 2.293 6.364 ( 0.134 5.879 -0.289) 5.888 6.643 ( 4.769 2.747 -16.126) 17.039 6.810 ( -0.221 3.406 6.809) 7.617 6.938 ( 0.648 2.786 -2.207) 3.613 7.303 ( 7.206 4.158 5.773) 10.126 7.452 ( 5.693 2.290 -5.603) 8.310 7.753 ( -2.691 -3.538 5.525) 7.091 7.844 ( 5.449 6.406 1.785) 8.597 7.899 ( 4.752 5.507 -2.873) 7.821 7.910 ( -0.384 -0.561 -6.872) 6.906 8.267 ( -4.724 -0.358 6.129) 7.746 8.430 ( -4.470 1.322 -6.386) 7.906 8.676 ( 4.377 0.279 13.658) 14.345 8.984 ( 5.828 0.157 -8.834) 10.584 9.279 ( -1.889 -4.638 26.365) 26.836 9.422 ( -2.384 3.761 4.083) 6.041 9.526 ( -3.296 1.440 -3.112) 4.756 9.860 ( 1.460 0.412 -10.626) 10.733 10.038 ( 1.780 0.005 0.854) 1.974 10.182 ( 2.246 -4.065 -13.131) 13.928 11.859 ( -5.137 -5.695 8.163) 11.201 12.035 ( -4.894 -5.356 -5.989) 9.407 12.458 ( -0.178 5.089 0.180) 5.095 12.463 ( 0.097 4.835 -0.241) 4.842 12.903 ( 0.247 1.743 0.305) 1.787 12.910 ( 0.198 1.541 -0.238) 1.571 13.259 ( 5.058 4.610 2.999) 7.472 13.331 ( 6.507 4.747 -2.735) 8.506 13.526 ( 5.240 2.828 1.037) 6.044 13.548 ( 4.658 1.877 -0.790) 5.084 14.684 ( -7.507 -7.564 10.811) 15.180 14.960 ( -13.021 -13.072 -10.839) 21.399 15.145 ( -0.556 -0.882 0.165) 1.056 15.149 ( -0.498 -0.948 -0.145) 1.081 16.097 ( 7.623 8.033 1.919) 11.239 16.139 ( 7.720 6.724 -1.404) 10.334 18.098 ( -2.621 -2.670 0.383) 3.761 18.108 ( -2.444 -2.528 -0.368) 3.535 20.427 ( -0.763 2.017 0.687) 2.263 20.447 ( -0.609 1.742 -0.918) 2.061 20.575 ( 1.074 -0.590 0.724) 1.424 20.590 ( 1.499 -1.083 -0.451) 1.903 20.857 ( 2.397 3.620 1.945) 4.757 20.915 ( 2.003 2.458 -2.643) 4.128 21.285 ( 6.775 8.994 2.187) 11.471 21.329 ( 3.895 5.827 -1.332) 7.134 21.784 ( -3.729 -3.305 1.349) 5.162 21.826 ( -4.448 -4.096 -2.100) 6.401 22.110 ( 0.376 -2.353 6.376) 6.807 22.269 ( 0.746 -3.135 -6.248) 7.030 ======================= Grid point 124 (24/28) ======================= q-point: ( 0.40 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 6.106 3.744 7.761) 10.560 1.808 ( 2.962 3.481 0.628) 4.614 1.813 ( 0.962 1.004 -0.832) 1.620 1.827 ( -0.360 -0.110 -0.597) 0.706 1.858 ( 0.223 1.111 0.104) 1.138 1.888 ( 0.845 2.361 -2.160) 3.309 2.064 ( -7.069 2.682 5.665) 9.447 2.116 ( -6.421 8.592 4.991) 11.830 2.164 ( -7.482 7.046 -3.806) 10.960 2.284 ( 1.250 4.374 -4.795) 6.610 2.662 ( -0.920 -0.881 4.760) 4.928 2.679 ( -2.769 -2.356 4.427) 5.729 2.788 ( -2.915 0.688 -0.368) 3.018 2.879 ( 1.209 -2.524 -5.957) 6.582 2.929 ( 0.703 -2.385 1.930) 3.148 2.983 ( 0.925 -2.625 -1.323) 3.081 3.102 ( 1.658 -3.517 3.246) 5.065 3.213 ( 0.201 0.268 -6.169) 6.178 3.592 ( 9.123 3.499 5.110) 11.026 3.598 ( 3.839 4.202 4.266) 7.113 3.684 ( 15.713 5.298 -1.831) 16.683 3.732 ( -2.196 7.868 -5.333) 9.756 3.818 ( -1.649 3.700 0.214) 4.056 3.824 ( 6.202 8.724 -0.506) 10.716 3.918 ( -0.431 -1.588 5.468) 5.711 4.061 ( -5.358 2.197 8.713) 10.462 4.126 ( -7.970 -10.384 -9.382) 16.105 4.401 ( 0.158 6.462 -15.678) 16.958 4.509 ( 3.613 -2.146 5.454) 6.885 4.656 ( 4.189 -2.124 -4.541) 6.533 5.613 ( 3.821 6.370 18.630) 20.056 5.979 ( 3.655 6.246 -10.129) 12.449 6.072 ( -0.454 1.664 2.910) 3.383 6.218 ( 0.129 -2.375 -3.521) 4.249 6.410 ( -1.474 5.215 3.853) 6.649 6.721 ( 2.225 0.304 -16.790) 16.939 6.830 ( -1.353 3.412 6.950) 7.860 6.966 ( -0.667 2.625 -2.646) 3.786 7.433 ( 4.700 0.741 3.927) 6.169 7.523 ( 1.780 -1.220 -2.425) 3.246 7.694 ( -0.322 -2.572 5.173) 5.786 7.871 ( -0.436 -1.433 -8.967) 9.091 7.967 ( 2.183 3.895 2.754) 5.246 8.038 ( 2.298 4.554 -2.713) 5.778 8.194 ( -3.805 1.508 6.486) 7.670 8.369 ( -4.312 2.951 -7.004) 8.738 8.735 ( 3.250 -2.230 15.355) 15.853 9.037 ( 2.813 -3.225 -1.756) 4.625 9.234 ( 1.124 -3.805 19.493) 19.892 9.434 ( -3.132 7.172 1.046) 7.896 9.495 ( -2.941 3.372 -3.353) 5.591 9.857 ( -0.504 -0.579 -20.932) 20.946 10.060 ( 2.466 -2.352 6.350) 7.207 10.224 ( 4.317 -3.624 -8.351) 10.075 11.750 ( -1.764 -3.163 8.806) 9.522 11.933 ( -1.768 -2.707 -5.964) 6.784 12.493 ( -1.970 5.381 0.266) 5.736 12.500 ( -1.766 5.117 -0.284) 5.420 12.919 ( -0.414 1.652 0.167) 1.711 12.922 ( -0.477 1.397 -0.098) 1.480 13.357 ( 2.022 2.025 3.728) 4.699 13.450 ( 3.170 1.415 -3.648) 5.036 13.603 ( 2.522 -0.499 0.621) 2.645 13.615 ( 2.476 -0.867 -0.386) 2.652 14.543 ( -2.465 -3.259 6.525) 7.699 14.714 ( -4.455 -5.554 -6.818) 9.858 15.133 ( 0.084 -0.787 0.110) 0.799 15.135 ( 0.036 -0.866 -0.093) 0.871 16.247 ( 2.515 3.811 1.648) 4.854 16.288 ( 3.173 3.056 -1.587) 4.683 18.043 ( -1.048 -1.489 0.548) 1.902 18.056 ( -0.951 -1.416 -0.496) 1.776 20.432 ( -0.996 2.007 0.695) 2.345 20.452 ( -0.797 1.666 -0.909) 2.059 20.584 ( 0.382 -0.235 0.751) 0.874 20.600 ( 0.704 -0.728 -0.537) 1.146 20.908 ( 1.074 0.792 1.491) 2.000 20.947 ( 0.233 0.798 -1.517) 1.729 21.428 ( 0.653 5.459 0.832) 5.560 21.456 ( 2.381 7.132 -1.204) 7.615 21.698 ( -2.677 -2.115 1.717) 3.819 21.749 ( -1.301 -1.599 -2.329) 3.110 22.089 ( 1.178 -3.751 6.776) 7.834 22.247 ( 1.698 -4.670 -5.822) 7.654 ======================= Grid point 132 (25/28) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 6.243 10.814 13.723) 18.554 1.638 ( 6.595 11.422 2.039) 13.346 1.730 ( 4.343 7.522 -4.121) 9.614 1.780 ( 3.076 5.329 -10.059) 11.792 1.865 ( 0.309 0.536 1.250) 1.395 1.906 ( -0.935 -1.619 -1.658) 2.499 2.174 ( 1.454 2.518 4.864) 5.667 2.235 ( -1.205 -2.087 -0.206) 2.418 2.341 ( 2.270 3.933 3.264) 5.592 2.363 ( 0.199 0.345 1.495) 1.547 2.722 ( 1.658 2.871 3.465) 4.796 2.744 ( -1.343 -2.325 2.082) 3.398 2.806 ( -0.751 -1.300 -0.797) 1.700 2.835 ( -0.084 -0.145 -3.775) 3.778 2.917 ( -2.148 -3.720 1.483) 4.544 3.013 ( -4.155 -7.197 -5.656) 10.052 3.071 ( 5.117 8.863 8.071) 13.034 3.082 ( 3.665 6.349 1.747) 7.536 3.150 ( 4.225 7.317 -4.390) 9.522 3.258 ( 1.566 2.712 -5.059) 5.950 3.487 ( 11.118 19.258 5.520) 22.912 3.578 ( 4.477 7.754 4.705) 10.115 3.726 ( 6.210 10.757 -2.239) 12.621 3.815 ( 5.179 8.971 -5.663) 11.805 3.962 ( -0.573 -0.992 2.415) 2.673 4.088 ( 1.175 2.035 8.901) 9.206 4.121 ( 3.557 6.160 -12.782) 14.629 4.323 ( 2.618 4.534 -8.721) 10.172 4.349 ( 1.632 2.826 10.970) 11.445 4.624 ( -1.921 -3.327 -11.830) 12.438 5.349 ( 9.184 15.907 17.763) 25.552 5.708 ( 9.316 16.137 -11.800) 22.055 6.092 ( 0.256 0.444 5.659) 5.683 6.202 ( 0.017 0.030 2.548) 2.548 6.399 ( 2.863 4.959 -4.331) 7.179 6.610 ( 2.517 4.360 -15.124) 15.940 6.837 ( 1.914 3.314 6.126) 7.223 6.948 ( 1.687 2.922 -1.396) 3.652 7.256 ( 3.724 6.450 5.865) 9.480 7.407 ( 2.598 4.500 -5.474) 7.548 7.759 ( -2.440 -4.226 5.480) 7.337 7.830 ( 4.554 7.887 1.749) 9.274 7.885 ( 4.811 8.334 -2.433) 9.926 7.912 ( -1.237 -2.142 -7.197) 7.610 8.318 ( -0.965 -1.672 6.655) 6.929 8.483 ( -0.286 -0.495 -5.177) 5.208 8.636 ( 1.130 1.957 10.766) 11.001 8.919 ( 1.431 2.478 -10.379) 10.766 9.273 ( -2.941 -5.094 29.534) 30.114 9.466 ( 1.562 2.705 2.910) 4.269 9.572 ( 0.227 0.393 -2.010) 2.060 9.841 ( 0.869 1.505 -5.759) 6.016 10.025 ( 1.544 2.674 -0.707) 3.167 10.132 ( -3.956 -6.852 -16.556) 18.349 11.875 ( -4.158 -7.202 8.086) 11.599 12.050 ( -3.874 -6.711 -6.009) 9.806 12.492 ( 2.707 4.689 0.014) 5.415 12.494 ( 2.741 4.747 -0.154) 5.483 12.913 ( 1.002 1.736 0.307) 2.028 12.918 ( 0.905 1.567 -0.143) 1.815 13.237 ( 3.633 6.293 2.365) 7.642 13.294 ( 3.900 6.755 -2.151) 8.092 13.489 ( 2.783 4.821 0.991) 5.654 13.511 ( 2.066 3.579 -0.775) 4.205 14.712 ( -5.850 -10.132 11.724) 16.563 15.009 ( -9.902 -17.151 -11.514) 22.908 15.146 ( -0.853 -1.477 0.043) 1.706 15.148 ( -0.665 -1.152 -0.081) 1.333 16.072 ( 6.146 10.646 1.556) 12.390 16.102 ( 5.204 9.014 -0.927) 10.449 18.108 ( -1.975 -3.422 0.345) 3.966 18.117 ( -1.866 -3.232 -0.337) 3.747 20.453 ( 0.870 1.506 0.538) 1.820 20.470 ( 0.766 1.327 -0.824) 1.740 20.554 ( 0.196 0.339 0.445) 0.592 20.561 ( 0.139 0.241 -0.100) 0.296 20.858 ( 2.042 3.537 1.702) 4.424 20.910 ( 1.792 3.104 -2.469) 4.353 21.274 ( 6.396 11.078 2.590) 13.051 21.326 ( 4.141 7.172 -1.608) 8.436 21.801 ( -2.453 -4.248 1.510) 5.133 21.846 ( -3.275 -5.673 -2.233) 6.921 22.091 ( -1.274 -2.206 5.892) 6.419 22.241 ( -1.626 -2.817 -5.986) 6.812 ======================= Grid point 133 (26/28) ======================= q-point: ( 0.30 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 6.092 7.291 9.335) 13.320 1.780 ( 2.715 2.441 1.375) 3.901 1.818 ( 0.671 2.100 -1.847) 2.876 1.830 ( 0.033 0.121 -2.095) 2.099 1.870 ( -0.951 -0.693 -0.217) 1.196 1.883 ( 1.166 0.737 -2.573) 2.920 2.163 ( -3.865 -1.100 7.570) 8.570 2.271 ( 3.414 6.282 -0.598) 7.175 2.385 ( -5.605 14.375 1.409) 15.493 2.424 ( -5.303 13.401 -1.825) 14.528 2.683 ( -2.688 -1.857 1.515) 3.601 2.724 ( -4.285 -1.620 -0.043) 4.581 2.805 ( -0.356 -2.357 -2.038) 3.136 2.823 ( 4.401 -2.218 -1.447) 5.137 2.880 ( 1.928 -3.293 1.253) 4.017 2.898 ( 1.524 -5.910 -1.039) 6.191 3.043 ( 0.058 -3.175 5.950) 6.745 3.216 ( -0.424 -0.061 -8.222) 8.233 3.402 ( 9.599 4.661 1.924) 10.842 3.445 ( 15.180 9.741 -2.074) 18.156 3.711 ( 0.379 11.135 5.941) 12.627 3.795 ( 4.440 8.690 0.473) 9.770 3.858 ( -1.261 1.828 4.352) 4.885 3.884 ( -0.402 -0.746 2.037) 2.206 3.968 ( -0.001 12.078 -3.353) 12.534 4.126 ( -3.711 -7.058 -11.870) 14.300 4.140 ( 0.426 3.381 8.511) 9.168 4.367 ( 2.410 -0.967 5.709) 6.272 4.437 ( 6.591 1.166 -8.847) 11.093 4.598 ( -0.230 -0.447 -9.972) 9.984 5.612 ( 5.785 9.999 18.550) 21.853 5.978 ( 6.018 10.346 -11.301) 16.461 6.096 ( -0.420 1.105 5.006) 5.144 6.197 ( -0.022 -1.374 0.778) 1.579 6.484 ( 0.311 6.039 -3.483) 6.979 6.680 ( 2.507 0.776 -14.879) 15.108 6.893 ( -0.252 4.730 5.699) 7.410 6.999 ( 0.586 2.881 -1.547) 3.322 7.366 ( 3.956 2.375 4.418) 6.388 7.471 ( 2.326 -0.278 -3.337) 4.077 7.681 ( -1.718 -3.488 6.334) 7.432 7.865 ( -0.912 -1.868 -8.889) 9.129 7.970 ( 3.215 5.805 2.688) 7.160 8.044 ( 3.611 6.733 -3.040) 8.223 8.282 ( -3.182 1.795 7.851) 8.659 8.461 ( -2.285 0.915 -4.560) 5.182 8.669 ( 1.597 -0.225 10.257) 10.383 8.940 ( 2.503 -4.265 -8.945) 10.221 9.201 ( -0.915 -2.952 28.262) 28.431 9.541 ( 0.334 7.712 -0.529) 7.738 9.585 ( -1.609 4.331 -1.528) 4.866 9.856 ( 0.285 -0.590 -15.160) 15.174 10.013 ( -1.714 -2.506 -1.308) 3.306 10.094 ( 4.648 -5.130 -6.825) 9.721 11.749 ( -2.842 -4.999 8.961) 10.647 11.936 ( -2.600 -4.335 -6.118) 7.936 12.577 ( 0.310 6.334 0.059) 6.342 12.579 ( 0.322 6.277 -0.122) 6.287 12.942 ( 0.165 1.928 0.229) 1.948 12.944 ( 0.143 1.722 0.021) 1.728 13.345 ( 2.587 3.980 2.509) 5.370 13.409 ( 3.496 2.900 -2.493) 5.182 13.555 ( 2.114 0.274 0.416) 2.172 13.563 ( 2.087 -0.258 -0.230) 2.115 14.552 ( -3.535 -5.504 6.942) 9.538 14.733 ( -6.176 -9.398 -7.209) 13.358 15.124 ( -0.318 -1.110 0.112) 1.160 15.126 ( -0.344 -1.211 -0.069) 1.261 16.246 ( 3.464 6.533 0.679) 7.426 16.262 ( 4.500 5.411 -0.611) 7.064 18.046 ( -1.539 -2.465 0.509) 2.950 18.058 ( -1.424 -2.326 -0.466) 2.767 20.474 ( -0.691 2.549 0.436) 2.676 20.488 ( -0.645 2.183 -0.645) 2.365 20.567 ( 1.015 -0.353 0.361) 1.133 20.573 ( 1.243 -0.663 -0.162) 1.418 20.901 ( 0.737 0.974 1.746) 2.131 20.949 ( 0.577 1.148 -2.042) 2.413 21.473 ( 3.092 8.859 0.793) 9.417 21.484 ( 4.913 10.306 0.062) 11.417 21.729 ( -2.750 -2.087 0.457) 3.482 21.756 ( -1.982 -2.786 -1.854) 3.889 22.030 ( -0.738 -5.612 5.883) 8.164 22.169 ( -0.534 -6.946 -5.136) 8.654 ======================= Grid point 134 (27/28) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( -0.777 1.346 3.986) 4.278 1.801 ( 0.330 -0.572 0.554) 0.862 1.824 ( 0.091 -0.158 -0.117) 0.217 1.824 ( -0.295 0.510 -0.794) 0.989 1.873 ( 0.424 -0.734 1.233) 1.496 1.894 ( 0.732 -1.267 -0.275) 1.489 2.113 ( -1.694 2.934 11.584) 12.069 2.353 ( -2.841 4.920 -6.248) 8.445 2.417 ( -9.965 17.260 0.064) 19.930 2.440 ( -8.799 15.240 -1.703) 17.679 2.620 ( 0.954 -1.652 2.985) 3.543 2.678 ( 0.033 -0.057 -0.525) 0.529 2.781 ( 0.631 -1.094 -0.123) 1.269 2.833 ( 0.977 -1.692 -3.531) 4.035 2.887 ( 0.917 -1.589 2.524) 3.120 2.926 ( 2.176 -3.768 -0.659) 4.401 3.025 ( 2.163 -3.746 5.214) 6.775 3.202 ( 0.878 -1.521 -9.460) 9.622 3.566 ( 3.014 -5.221 10.374) 11.999 3.697 ( 0.583 -1.009 0.583) 1.303 3.708 ( 2.514 -4.354 -1.995) 5.409 3.798 ( -4.851 8.402 5.826) 11.316 3.848 ( 1.572 -2.722 -9.511) 10.017 3.926 ( -2.889 5.004 -5.000) 7.641 4.009 ( -1.633 2.828 0.650) 3.330 4.050 ( -5.769 9.993 -3.121) 11.953 4.152 ( -2.366 4.099 12.655) 13.511 4.379 ( 4.262 -7.382 8.315) 11.908 4.551 ( -2.673 4.630 -19.023) 19.761 4.561 ( 3.985 -6.903 -5.243) 9.540 5.715 ( -2.156 3.734 19.345) 19.820 6.068 ( -1.756 3.041 -1.252) 3.728 6.127 ( -1.659 2.874 -6.744) 7.516 6.175 ( 1.003 -1.737 1.327) 2.405 6.518 ( -3.073 5.323 -3.298) 6.976 6.705 ( 1.034 -1.790 -14.603) 14.748 6.915 ( -2.730 4.729 5.484) 7.738 7.018 ( -1.205 2.087 -1.723) 2.962 7.421 ( 0.841 -1.457 3.039) 3.474 7.484 ( 1.421 -2.462 -1.416) 3.176 7.646 ( 1.057 -1.831 6.551) 6.884 7.848 ( 0.474 -0.822 -9.796) 9.842 8.031 ( -1.368 2.369 3.393) 4.359 8.114 ( -1.684 2.916 -3.076) 4.560 8.259 ( -2.701 4.679 7.993) 9.648 8.441 ( -1.477 2.558 -4.527) 5.406 8.682 ( 0.877 -1.519 9.880) 10.034 8.937 ( 3.749 -6.494 -7.558) 10.647 9.180 ( 0.957 -1.657 27.485) 27.552 9.591 ( -4.559 7.897 -1.682) 9.272 9.593 ( -3.442 5.961 -1.465) 7.037 9.850 ( -0.024 0.041 -23.034) 23.034 9.986 ( 2.614 -4.528 5.894) 7.879 10.110 ( 4.263 -7.383 -6.303) 10.602 11.698 ( 1.151 -1.994 9.392) 9.670 11.890 ( 0.887 -1.536 -6.215) 6.463 12.613 ( -3.346 5.796 0.053) 6.693 12.615 ( -3.219 5.576 -0.086) 6.440 12.953 ( -0.859 1.488 0.183) 1.728 12.954 ( -0.907 1.572 0.103) 1.818 13.389 ( -0.804 1.392 2.520) 2.989 13.456 ( 0.411 -0.712 -2.663) 2.788 13.573 ( 1.153 -1.996 0.290) 2.324 13.579 ( 1.316 -2.280 -0.181) 2.639 14.493 ( 0.982 -1.701 5.298) 5.650 14.632 ( 1.561 -2.704 -5.507) 6.330 15.116 ( 0.460 -0.797 0.055) 0.922 15.117 ( 0.497 -0.861 -0.031) 0.995 16.309 ( -1.357 2.350 0.866) 2.849 16.332 ( -0.738 1.278 -0.910) 1.734 18.019 ( 0.516 -0.893 0.591) 1.188 18.033 ( 0.500 -0.865 -0.531) 1.132 20.481 ( -1.543 2.673 0.394) 3.112 20.493 ( -1.301 2.253 -0.564) 2.662 20.574 ( 0.471 -0.815 0.347) 1.004 20.581 ( 0.677 -1.172 -0.214) 1.370 20.911 ( 0.120 -0.208 1.785) 1.801 20.959 ( -0.225 0.390 -1.964) 2.015 21.555 ( -3.978 6.890 1.886) 8.177 21.610 ( -4.281 7.415 -2.417) 8.897 21.668 ( 0.315 -0.545 2.272) 2.357 21.727 ( 0.242 -0.420 -2.640) 2.684 21.988 ( 3.424 -5.930 5.881) 9.026 22.121 ( 4.391 -7.606 -4.771) 9.995 ======================= Grid point 144 (28/28) ======================= q-point: ( 0.30 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 2.269 3.930 3.525) 5.746 1.796 ( 0.097 0.167 1.476) 1.489 1.827 ( -0.172 -0.298 -0.024) 0.345 1.833 ( -0.214 -0.371 -0.861) 0.962 1.861 ( 0.040 0.070 0.388) 0.396 1.875 ( -0.495 -0.858 -0.582) 1.149 2.147 ( -0.318 -0.551 12.921) 12.936 2.397 ( 3.437 5.952 -5.580) 8.853 2.626 ( -0.895 -1.550 -0.572) 1.879 2.630 ( -0.094 -0.162 -1.288) 1.302 2.656 ( 2.454 4.250 -0.187) 4.911 2.676 ( 3.711 6.427 -1.845) 7.647 2.786 ( -0.184 -0.318 1.372) 1.420 2.813 ( -1.482 -2.567 -0.684) 3.042 2.840 ( 1.678 2.906 0.510) 3.394 2.844 ( 0.479 0.829 0.163) 0.971 2.982 ( -1.691 -2.930 5.562) 6.510 3.177 ( -1.775 -3.074 -9.999) 10.611 3.484 ( 2.019 3.497 7.534) 8.548 3.607 ( 3.844 6.659 -2.699) 8.148 3.698 ( -3.832 -6.637 0.962) 7.724 3.831 ( -2.667 -4.619 -7.545) 9.240 3.938 ( 2.791 4.834 2.740) 6.218 3.960 ( 2.399 4.155 -0.409) 4.816 4.065 ( 1.895 3.282 3.365) 5.068 4.164 ( 2.729 4.726 6.416) 8.423 4.229 ( 2.299 3.982 1.438) 4.818 4.272 ( -2.346 -4.063 8.640) 9.832 4.434 ( -2.033 -3.521 -6.376) 7.562 4.606 ( 0.645 1.117 -19.281) 19.325 5.753 ( 2.236 3.872 19.627) 20.130 6.116 ( 0.600 1.039 4.497) 4.654 6.124 ( 2.056 3.560 -5.377) 6.768 6.174 ( -0.425 -0.735 -4.499) 4.578 6.589 ( 2.383 4.128 -7.352) 8.762 6.671 ( -0.886 -1.534 -12.138) 12.267 6.980 ( 1.986 3.440 3.616) 5.372 7.032 ( 0.087 0.151 0.128) 0.216 7.405 ( 0.991 1.717 2.203) 2.964 7.449 ( -0.920 -1.594 -1.044) 2.116 7.629 ( -0.890 -1.541 7.275) 7.489 7.839 ( -0.401 -0.695 -10.060) 10.092 8.055 ( 1.412 2.447 3.617) 4.590 8.144 ( 1.670 2.893 -3.351) 4.731 8.334 ( 1.821 3.154 8.480) 9.229 8.435 ( -1.755 -3.039 4.344) 5.584 8.703 ( 2.014 3.488 -0.977) 4.144 8.838 ( -3.012 -5.217 -7.814) 9.867 9.164 ( -0.506 -0.876 29.241) 29.259 9.676 ( 2.300 3.984 -0.650) 4.645 9.686 ( 3.000 5.196 -2.619) 6.546 9.850 ( 0.443 0.768 -19.129) 19.150 9.950 ( -2.113 -3.659 -3.467) 5.466 9.987 ( -2.535 -4.391 -0.761) 5.127 11.677 ( -1.154 -1.999 9.670) 9.942 11.875 ( -0.958 -1.659 -6.351) 6.634 12.677 ( 1.779 3.081 0.024) 3.558 12.678 ( 1.724 2.986 -0.068) 3.449 12.970 ( 0.453 0.785 0.242) 0.938 12.971 ( 0.469 0.811 0.223) 0.963 13.409 ( 1.294 2.242 1.052) 2.794 13.440 ( 0.142 0.246 -1.343) 1.373 13.549 ( -0.261 -0.453 0.090) 0.530 13.550 ( -0.335 -0.580 -0.044) 0.671 14.477 ( -1.156 -2.002 4.950) 5.463 14.606 ( -1.930 -3.344 -5.123) 6.415 15.107 ( -0.298 -0.517 0.029) 0.597 15.107 ( -0.334 -0.578 -0.007) 0.667 16.336 ( 1.320 2.286 0.102) 2.641 16.340 ( 1.319 2.284 -0.174) 2.643 18.010 ( -0.593 -1.027 0.601) 1.329 18.024 ( -0.557 -0.965 -0.540) 1.238 20.518 ( 0.931 1.613 0.155) 1.869 20.525 ( 0.754 1.307 -0.402) 1.561 20.558 ( -0.301 -0.522 0.233) 0.646 20.561 ( -0.325 -0.563 -0.043) 0.652 20.908 ( 0.014 0.024 1.992) 1.993 20.962 ( 0.158 0.274 -2.282) 2.304 21.644 ( 1.885 3.265 1.467) 4.045 21.648 ( 4.609 7.984 1.692) 9.373 21.707 ( -0.345 -0.598 -0.495) 0.849 21.744 ( 1.628 2.819 -3.080) 4.482 21.910 ( -2.779 -4.813 4.459) 7.125 22.011 ( -4.622 -8.005 -3.693) 9.954 =================== 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 3/25200 10.0 554.089 554.089 348.290 0.000 -0.000 -0.000 3/25200 20.0 63.863 63.863 68.511 0.000 0.000 -0.000 3/25200 30.0 23.923 23.923 26.095 0.000 0.000 -0.000 3/25200 40.0 14.277 14.277 14.994 0.000 0.000 -0.000 3/25200 50.0 10.272 10.272 10.485 0.000 0.000 -0.000 3/25200 60.0 8.086 8.086 8.147 0.000 0.000 -0.000 3/25200 70.0 6.702 6.702 6.741 0.000 0.000 -0.000 3/25200 80.0 5.743 5.743 5.807 0.000 0.000 -0.000 3/25200 90.0 5.038 5.038 5.139 0.000 0.000 -0.000 3/25200 100.0 4.498 4.498 4.632 0.000 0.000 -0.000 3/25200 110.0 4.070 4.070 4.232 0.000 0.000 -0.000 3/25200 120.0 3.723 3.723 3.904 0.000 0.000 -0.000 3/25200 130.0 3.436 3.436 3.629 0.000 0.000 -0.000 3/25200 140.0 3.194 3.194 3.394 0.000 0.000 -0.000 3/25200 150.0 2.987 2.987 3.189 0.000 0.000 -0.000 3/25200 160.0 2.809 2.809 3.009 0.000 0.000 -0.000 3/25200 170.0 2.652 2.652 2.850 0.000 0.000 -0.000 3/25200 180.0 2.514 2.514 2.706 0.000 0.000 -0.000 3/25200 190.0 2.392 2.392 2.577 0.000 0.000 -0.000 3/25200 200.0 2.282 2.282 2.460 0.000 0.000 -0.000 3/25200 210.0 2.182 2.182 2.354 0.000 0.000 -0.000 3/25200 220.0 2.092 2.092 2.256 0.000 0.000 -0.000 3/25200 230.0 2.010 2.010 2.167 0.000 0.000 -0.000 3/25200 240.0 1.934 1.934 2.084 0.000 0.000 -0.000 3/25200 250.0 1.865 1.865 2.007 0.000 0.000 -0.000 3/25200 260.0 1.800 1.800 1.936 0.000 0.000 -0.000 3/25200 270.0 1.741 1.741 1.870 0.000 0.000 -0.000 3/25200 280.0 1.685 1.685 1.808 0.000 0.000 -0.000 3/25200 290.0 1.633 1.633 1.750 0.000 0.000 -0.000 3/25200 300.0 1.584 1.584 1.696 0.000 0.000 -0.000 3/25200 310.0 1.538 1.538 1.645 0.000 0.000 -0.000 3/25200 320.0 1.495 1.495 1.597 0.000 0.000 -0.000 3/25200 330.0 1.455 1.455 1.551 0.000 0.000 -0.000 3/25200 340.0 1.416 1.416 1.509 0.000 0.000 -0.000 3/25200 350.0 1.380 1.380 1.468 0.000 0.000 -0.000 3/25200 360.0 1.345 1.345 1.430 0.000 0.000 -0.000 3/25200 370.0 1.312 1.312 1.393 0.000 0.000 -0.000 3/25200 380.0 1.281 1.281 1.358 0.000 0.000 -0.000 3/25200 390.0 1.251 1.251 1.325 0.000 0.000 -0.000 3/25200 400.0 1.223 1.223 1.294 0.000 0.000 -0.000 3/25200 410.0 1.195 1.195 1.264 0.000 0.000 -0.000 3/25200 420.0 1.169 1.169 1.235 0.000 0.000 -0.000 3/25200 430.0 1.145 1.145 1.208 0.000 0.000 -0.000 3/25200 440.0 1.121 1.121 1.182 0.000 0.000 -0.000 3/25200 450.0 1.098 1.098 1.157 0.000 0.000 -0.000 3/25200 460.0 1.076 1.076 1.133 0.000 0.000 -0.000 3/25200 470.0 1.055 1.055 1.110 0.000 0.000 -0.000 3/25200 480.0 1.035 1.035 1.087 0.000 0.000 -0.000 3/25200 490.0 1.015 1.015 1.066 0.000 0.000 -0.000 3/25200 500.0 0.996 0.996 1.046 0.000 0.000 -0.000 3/25200 510.0 0.978 0.978 1.026 0.000 0.000 -0.000 3/25200 520.0 0.960 0.960 1.007 0.000 0.000 -0.000 3/25200 530.0 0.944 0.944 0.989 0.000 0.000 -0.000 3/25200 540.0 0.927 0.927 0.971 0.000 0.000 -0.000 3/25200 550.0 0.912 0.912 0.954 0.000 0.000 -0.000 3/25200 560.0 0.896 0.896 0.937 0.000 0.000 -0.000 3/25200 570.0 0.882 0.882 0.921 0.000 0.000 -0.000 3/25200 580.0 0.867 0.867 0.906 0.000 0.000 -0.000 3/25200 590.0 0.853 0.853 0.891 0.000 0.000 -0.000 3/25200 600.0 0.840 0.840 0.877 0.000 0.000 -0.000 3/25200 610.0 0.827 0.827 0.863 0.000 0.000 -0.000 3/25200 620.0 0.814 0.814 0.849 0.000 0.000 -0.000 3/25200 630.0 0.802 0.802 0.836 0.000 0.000 -0.000 3/25200 640.0 0.790 0.790 0.823 0.000 0.000 -0.000 3/25200 650.0 0.779 0.779 0.811 0.000 0.000 -0.000 3/25200 660.0 0.768 0.768 0.799 0.000 0.000 -0.000 3/25200 670.0 0.757 0.757 0.787 0.000 0.000 -0.000 3/25200 680.0 0.746 0.746 0.776 0.000 0.000 -0.000 3/25200 690.0 0.736 0.736 0.765 0.000 0.000 -0.000 3/25200 700.0 0.726 0.726 0.755 0.000 0.000 -0.000 3/25200 710.0 0.716 0.716 0.744 0.000 0.000 -0.000 3/25200 720.0 0.707 0.707 0.734 0.000 0.000 -0.000 3/25200 730.0 0.697 0.697 0.724 0.000 0.000 -0.000 3/25200 740.0 0.688 0.688 0.715 0.000 0.000 -0.000 3/25200 750.0 0.679 0.679 0.705 0.000 0.000 -0.000 3/25200 760.0 0.671 0.671 0.696 0.000 0.000 -0.000 3/25200 770.0 0.663 0.663 0.687 0.000 0.000 -0.000 3/25200 780.0 0.654 0.654 0.679 0.000 0.000 -0.000 3/25200 790.0 0.646 0.646 0.670 0.000 0.000 -0.000 3/25200 800.0 0.639 0.639 0.662 0.000 0.000 -0.000 3/25200 810.0 0.631 0.631 0.654 0.000 0.000 -0.000 3/25200 820.0 0.624 0.624 0.646 0.000 0.000 -0.000 3/25200 830.0 0.616 0.616 0.639 0.000 0.000 -0.000 3/25200 840.0 0.609 0.609 0.631 0.000 0.000 -0.000 3/25200 850.0 0.602 0.602 0.624 0.000 0.000 -0.000 3/25200 860.0 0.596 0.596 0.617 0.000 0.000 -0.000 3/25200 870.0 0.589 0.589 0.610 0.000 0.000 -0.000 3/25200 880.0 0.583 0.583 0.603 0.000 0.000 -0.000 3/25200 890.0 0.576 0.576 0.596 0.000 0.000 -0.000 3/25200 900.0 0.570 0.570 0.590 0.000 0.000 -0.000 3/25200 910.0 0.564 0.564 0.583 0.000 0.000 -0.000 3/25200 920.0 0.558 0.558 0.577 0.000 0.000 -0.000 3/25200 930.0 0.552 0.552 0.571 0.000 0.000 -0.000 3/25200 940.0 0.547 0.547 0.565 0.000 0.000 -0.000 3/25200 950.0 0.541 0.541 0.559 0.000 0.000 -0.000 3/25200 960.0 0.535 0.535 0.553 0.000 0.000 -0.000 3/25200 970.0 0.530 0.530 0.548 0.000 0.000 -0.000 3/25200 980.0 0.525 0.525 0.542 0.000 0.000 -0.000 3/25200 990.0 0.520 0.520 0.537 0.000 0.000 -0.000 3/25200 1000.0 0.515 0.515 0.532 0.000 0.000 -0.000 3/25200 Thermal conductivity related properties were written into "kappa-m10103.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:49:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|