----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:42:34]------------------------- Compiled with OpenMP support (max 32 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: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.230586100136071 0.000000000000000 0.000000000000000 b 0.000000000000000 8.296571260000000 0.000000000000000 c -9.212040812408581 0.000000000000000 15.135485730919847 Atomic positions (fractional): *1 K 0.16322023286788 0.83642051038318 0.74067663760384 39.098 2 K 0.83677976713212 0.33642051038318 0.75932336239616 39.098 3 K 0.83677976713212 0.16357948961682 0.25932336239616 39.098 4 K 0.16322023286788 0.66357948961682 0.24067663760384 39.098 *5 K 0.84134825611914 0.82922093114539 0.42078612142800 39.098 6 K 0.15865174388086 0.32922093114539 0.07921387857200 39.098 7 K 0.15865174388086 0.17077906885461 0.57921387857200 39.098 8 K 0.84134825611914 0.67077906885461 0.92078612142800 39.098 *9 K 0.89663261361993 0.99540048497708 0.08855736827846 39.098 10 K 0.10336738638007 0.49540048497708 0.41144263172154 39.098 11 K 0.10336738638007 0.00459951502292 0.91144263172154 39.098 12 K 0.89663261361993 0.50459951502292 0.58855736827846 39.098 *13 K 0.73596157286033 0.48139064264402 0.07715698073886 39.098 14 K 0.26403842713967 0.98139064264402 0.42284301926114 39.098 15 K 0.26403842713967 0.51860935735598 0.92284301926114 39.098 16 K 0.73596157286033 0.01860935735597 0.57715698073886 39.098 *17 K 0.44799447734032 0.01362592511949 0.25587990870787 39.098 18 K 0.55200552265968 0.51362592511949 0.24412009129213 39.098 19 K 0.55200552265968 0.98637407488051 0.74412009129213 39.098 20 K 0.44799447734032 0.48637407488051 0.75587990870787 39.098 *21 As 0.51619572003120 0.68531602817632 0.43526299711488 74.922 22 As 0.48380427996880 0.18531602817632 0.06473700288512 74.922 23 As 0.48380427996880 0.31468397182368 0.56473700288512 74.922 24 As 0.51619572003120 0.81468397182368 0.93526299711488 74.922 *25 As 0.80317641621881 0.77287930329944 0.22549374933493 74.922 26 As 0.19682358378119 0.27287930329944 0.27450625066507 74.922 27 As 0.19682358378119 0.22712069670056 0.77450625066507 74.922 28 As 0.80317641621881 0.72712069670056 0.72549374933493 74.922 *29 As 0.24046522574882 0.74068971800142 0.07970157973665 74.922 30 As 0.75953477425118 0.24068971800142 0.42029842026335 74.922 31 As 0.75953477425118 0.25931028199859 0.92029842026335 74.922 32 As 0.24046522574882 0.75931028199858 0.57970157973665 74.922 *33 Sn 0.51237595522132 0.64037055042028 0.58594166835955 118.710 34 Sn 0.48762404477868 0.14037055042028 0.91405833164045 118.710 35 Sn 0.48762404477868 0.35962944957972 0.41405833164045 118.710 36 Sn 0.51237595522132 0.85962944957972 0.08594166835955 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.230586100136071 0.000000000000000 0.000000000000000 b 0.000000000000000 8.296571260000000 0.000000000000000 c -9.212040812408581 0.000000000000000 15.135485730919847 Atomic positions (fractional): *1 K 0.16322023286788 0.83642051038318 0.74067663760384 39.098 > 1 2 K 0.83677976713212 0.33642051038318 0.75932336239616 39.098 > 2 3 K 0.83677976713212 0.16357948961682 0.25932336239616 39.098 > 3 4 K 0.16322023286788 0.66357948961682 0.24067663760384 39.098 > 4 *5 K 0.84134825611914 0.82922093114539 0.42078612142800 39.098 > 5 6 K 0.15865174388086 0.32922093114539 0.07921387857200 39.098 > 6 7 K 0.15865174388086 0.17077906885461 0.57921387857200 39.098 > 7 8 K 0.84134825611914 0.67077906885461 0.92078612142800 39.098 > 8 *9 K 0.89663261361993 0.99540048497708 0.08855736827846 39.098 > 9 10 K 0.10336738638007 0.49540048497708 0.41144263172154 39.098 > 10 11 K 0.10336738638007 0.00459951502292 0.91144263172154 39.098 > 11 12 K 0.89663261361993 0.50459951502292 0.58855736827846 39.098 > 12 *13 K 0.73596157286033 0.48139064264402 0.07715698073886 39.098 > 13 14 K 0.26403842713967 0.98139064264402 0.42284301926114 39.098 > 14 15 K 0.26403842713967 0.51860935735598 0.92284301926114 39.098 > 15 16 K 0.73596157286033 0.01860935735597 0.57715698073886 39.098 > 16 *17 K 0.44799447734032 0.01362592511949 0.25587990870787 39.098 > 17 18 K 0.55200552265968 0.51362592511949 0.24412009129213 39.098 > 18 19 K 0.55200552265968 0.98637407488051 0.74412009129213 39.098 > 19 20 K 0.44799447734032 0.48637407488051 0.75587990870787 39.098 > 20 *21 As 0.51619572003120 0.68531602817632 0.43526299711488 74.922 > 21 22 As 0.48380427996880 0.18531602817632 0.06473700288512 74.922 > 22 23 As 0.48380427996880 0.31468397182368 0.56473700288512 74.922 > 23 24 As 0.51619572003120 0.81468397182368 0.93526299711488 74.922 > 24 *25 As 0.80317641621881 0.77287930329944 0.22549374933493 74.922 > 25 26 As 0.19682358378119 0.27287930329944 0.27450625066507 74.922 > 26 27 As 0.19682358378119 0.22712069670056 0.77450625066507 74.922 > 27 28 As 0.80317641621881 0.72712069670056 0.72549374933493 74.922 > 28 *29 As 0.24046522574882 0.74068971800142 0.07970157973665 74.922 > 29 30 As 0.75953477425118 0.24068971800142 0.42029842026335 74.922 > 30 31 As 0.75953477425118 0.25931028199859 0.92029842026335 74.922 > 31 32 As 0.24046522574882 0.75931028199858 0.57970157973665 74.922 > 32 *33 Sn 0.51237595522132 0.64037055042028 0.58594166835955 118.710 > 33 34 Sn 0.48762404477868 0.14037055042028 0.91405833164045 118.710 > 34 35 Sn 0.48762404477868 0.35962944957972 0.41405833164045 118.710 > 35 36 Sn 0.51237595522132 0.85962944957972 0.08594166835955 118.710 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.461172200272141 0.000000000000000 0.000000000000000 b 0.000000000000000 16.593142520000001 0.000000000000000 c -9.212040812408581 0.000000000000000 15.135485730919847 Atomic positions (fractional): *1 K 0.08161011643394 0.41821025519159 0.74067663760384 39.098 > 1 2 K 0.58161011643394 0.41821025519159 0.74067663760384 39.098 > 1 3 K 0.08161011643394 0.91821025519159 0.74067663760384 39.098 > 1 4 K 0.58161011643394 0.91821025519159 0.74067663760384 39.098 > 1 5 K 0.41838988356606 0.16821025519159 0.75932336239616 39.098 > 2 6 K 0.91838988356606 0.16821025519159 0.75932336239616 39.098 > 2 7 K 0.41838988356606 0.66821025519159 0.75932336239616 39.098 > 2 8 K 0.91838988356606 0.66821025519159 0.75932336239616 39.098 > 2 9 K 0.41838988356606 0.08178974480841 0.25932336239616 39.098 > 3 10 K 0.91838988356606 0.08178974480841 0.25932336239616 39.098 > 3 11 K 0.41838988356606 0.58178974480841 0.25932336239616 39.098 > 3 12 K 0.91838988356606 0.58178974480841 0.25932336239616 39.098 > 3 13 K 0.08161011643394 0.33178974480841 0.24067663760384 39.098 > 4 14 K 0.58161011643394 0.33178974480841 0.24067663760384 39.098 > 4 15 K 0.08161011643394 0.83178974480841 0.24067663760384 39.098 > 4 16 K 0.58161011643394 0.83178974480841 0.24067663760384 39.098 > 4 *17 K 0.42067412805957 0.41461046557270 0.42078612142800 39.098 > 5 18 K 0.92067412805957 0.41461046557270 0.42078612142800 39.098 > 5 19 K 0.42067412805957 0.91461046557270 0.42078612142800 39.098 > 5 20 K 0.92067412805957 0.91461046557270 0.42078612142800 39.098 > 5 21 K 0.07932587194043 0.16461046557270 0.07921387857200 39.098 > 6 22 K 0.57932587194043 0.16461046557270 0.07921387857200 39.098 > 6 23 K 0.07932587194043 0.66461046557270 0.07921387857200 39.098 > 6 24 K 0.57932587194043 0.66461046557270 0.07921387857200 39.098 > 6 25 K 0.07932587194043 0.08538953442730 0.57921387857200 39.098 > 7 26 K 0.57932587194043 0.08538953442730 0.57921387857200 39.098 > 7 27 K 0.07932587194043 0.58538953442730 0.57921387857200 39.098 > 7 28 K 0.57932587194043 0.58538953442730 0.57921387857200 39.098 > 7 29 K 0.42067412805957 0.33538953442730 0.92078612142800 39.098 > 8 30 K 0.92067412805957 0.33538953442730 0.92078612142800 39.098 > 8 31 K 0.42067412805957 0.83538953442730 0.92078612142800 39.098 > 8 32 K 0.92067412805957 0.83538953442730 0.92078612142800 39.098 > 8 *33 K 0.44831630680996 0.49770024248854 0.08855736827846 39.098 > 9 34 K 0.94831630680996 0.49770024248854 0.08855736827846 39.098 > 9 35 K 0.44831630680996 0.99770024248854 0.08855736827846 39.098 > 9 36 K 0.94831630680996 0.99770024248854 0.08855736827846 39.098 > 9 37 K 0.05168369319004 0.24770024248854 0.41144263172154 39.098 > 10 38 K 0.55168369319004 0.24770024248854 0.41144263172154 39.098 > 10 39 K 0.05168369319004 0.74770024248854 0.41144263172154 39.098 > 10 40 K 0.55168369319004 0.74770024248854 0.41144263172154 39.098 > 10 41 K 0.05168369319004 0.00229975751146 0.91144263172154 39.098 > 11 42 K 0.55168369319004 0.00229975751146 0.91144263172154 39.098 > 11 43 K 0.05168369319004 0.50229975751146 0.91144263172154 39.098 > 11 44 K 0.55168369319004 0.50229975751146 0.91144263172154 39.098 > 11 45 K 0.44831630680996 0.25229975751146 0.58855736827846 39.098 > 12 46 K 0.94831630680996 0.25229975751146 0.58855736827846 39.098 > 12 47 K 0.44831630680996 0.75229975751146 0.58855736827846 39.098 > 12 48 K 0.94831630680996 0.75229975751146 0.58855736827846 39.098 > 12 *49 K 0.36798078643017 0.24069532132201 0.07715698073886 39.098 > 13 50 K 0.86798078643017 0.24069532132201 0.07715698073886 39.098 > 13 51 K 0.36798078643017 0.74069532132201 0.07715698073886 39.098 > 13 52 K 0.86798078643017 0.74069532132201 0.07715698073886 39.098 > 13 53 K 0.13201921356983 0.49069532132201 0.42284301926114 39.098 > 14 54 K 0.63201921356983 0.49069532132201 0.42284301926114 39.098 > 14 55 K 0.13201921356983 0.99069532132201 0.42284301926114 39.098 > 14 56 K 0.63201921356983 0.99069532132201 0.42284301926114 39.098 > 14 57 K 0.13201921356983 0.25930467867799 0.92284301926114 39.098 > 15 58 K 0.63201921356983 0.25930467867799 0.92284301926114 39.098 > 15 59 K 0.13201921356983 0.75930467867799 0.92284301926114 39.098 > 15 60 K 0.63201921356983 0.75930467867799 0.92284301926114 39.098 > 15 61 K 0.36798078643017 0.00930467867799 0.57715698073886 39.098 > 16 62 K 0.86798078643017 0.00930467867799 0.57715698073886 39.098 > 16 63 K 0.36798078643017 0.50930467867799 0.57715698073886 39.098 > 16 64 K 0.86798078643017 0.50930467867799 0.57715698073886 39.098 > 16 *65 K 0.22399723867016 0.00681296255975 0.25587990870787 39.098 > 17 66 K 0.72399723867016 0.00681296255975 0.25587990870787 39.098 > 17 67 K 0.22399723867016 0.50681296255975 0.25587990870787 39.098 > 17 68 K 0.72399723867016 0.50681296255975 0.25587990870787 39.098 > 17 69 K 0.27600276132984 0.25681296255975 0.24412009129213 39.098 > 18 70 K 0.77600276132984 0.25681296255975 0.24412009129213 39.098 > 18 71 K 0.27600276132984 0.75681296255975 0.24412009129213 39.098 > 18 72 K 0.77600276132984 0.75681296255975 0.24412009129213 39.098 > 18 73 K 0.27600276132984 0.49318703744025 0.74412009129213 39.098 > 19 74 K 0.77600276132984 0.49318703744025 0.74412009129213 39.098 > 19 75 K 0.27600276132984 0.99318703744025 0.74412009129213 39.098 > 19 76 K 0.77600276132984 0.99318703744025 0.74412009129213 39.098 > 19 77 K 0.22399723867016 0.24318703744025 0.75587990870787 39.098 > 20 78 K 0.72399723867016 0.24318703744025 0.75587990870787 39.098 > 20 79 K 0.22399723867016 0.74318703744025 0.75587990870787 39.098 > 20 80 K 0.72399723867016 0.74318703744025 0.75587990870787 39.098 > 20 *81 As 0.25809786001560 0.34265801408816 0.43526299711488 74.922 > 21 82 As 0.75809786001560 0.34265801408816 0.43526299711488 74.922 > 21 83 As 0.25809786001560 0.84265801408816 0.43526299711488 74.922 > 21 84 As 0.75809786001560 0.84265801408816 0.43526299711488 74.922 > 21 85 As 0.24190213998440 0.09265801408816 0.06473700288512 74.922 > 22 86 As 0.74190213998440 0.09265801408816 0.06473700288512 74.922 > 22 87 As 0.24190213998440 0.59265801408816 0.06473700288512 74.922 > 22 88 As 0.74190213998440 0.59265801408816 0.06473700288512 74.922 > 22 89 As 0.24190213998440 0.15734198591184 0.56473700288512 74.922 > 23 90 As 0.74190213998440 0.15734198591184 0.56473700288512 74.922 > 23 91 As 0.24190213998440 0.65734198591184 0.56473700288512 74.922 > 23 92 As 0.74190213998440 0.65734198591184 0.56473700288512 74.922 > 23 93 As 0.25809786001560 0.40734198591184 0.93526299711488 74.922 > 24 94 As 0.75809786001560 0.40734198591184 0.93526299711488 74.922 > 24 95 As 0.25809786001560 0.90734198591184 0.93526299711488 74.922 > 24 96 As 0.75809786001560 0.90734198591184 0.93526299711488 74.922 > 24 *97 As 0.40158820810941 0.38643965164972 0.22549374933493 74.922 > 25 98 As 0.90158820810941 0.38643965164972 0.22549374933493 74.922 > 25 99 As 0.40158820810941 0.88643965164972 0.22549374933493 74.922 > 25 100 As 0.90158820810941 0.88643965164972 0.22549374933493 74.922 > 25 101 As 0.09841179189059 0.13643965164972 0.27450625066507 74.922 > 26 102 As 0.59841179189059 0.13643965164972 0.27450625066507 74.922 > 26 103 As 0.09841179189059 0.63643965164972 0.27450625066507 74.922 > 26 104 As 0.59841179189059 0.63643965164972 0.27450625066507 74.922 > 26 105 As 0.09841179189059 0.11356034835028 0.77450625066507 74.922 > 27 106 As 0.59841179189059 0.11356034835028 0.77450625066507 74.922 > 27 107 As 0.09841179189059 0.61356034835028 0.77450625066507 74.922 > 27 108 As 0.59841179189059 0.61356034835028 0.77450625066507 74.922 > 27 109 As 0.40158820810941 0.36356034835028 0.72549374933493 74.922 > 28 110 As 0.90158820810941 0.36356034835028 0.72549374933493 74.922 > 28 111 As 0.40158820810941 0.86356034835028 0.72549374933493 74.922 > 28 112 As 0.90158820810941 0.86356034835028 0.72549374933493 74.922 > 28 *113 As 0.12023261287441 0.37034485900071 0.07970157973665 74.922 > 29 114 As 0.62023261287441 0.37034485900071 0.07970157973665 74.922 > 29 115 As 0.12023261287441 0.87034485900071 0.07970157973665 74.922 > 29 116 As 0.62023261287441 0.87034485900071 0.07970157973665 74.922 > 29 117 As 0.37976738712559 0.12034485900071 0.42029842026335 74.922 > 30 118 As 0.87976738712559 0.12034485900071 0.42029842026335 74.922 > 30 119 As 0.37976738712559 0.62034485900071 0.42029842026335 74.922 > 30 120 As 0.87976738712559 0.62034485900071 0.42029842026335 74.922 > 30 121 As 0.37976738712559 0.12965514099929 0.92029842026335 74.922 > 31 122 As 0.87976738712559 0.12965514099929 0.92029842026335 74.922 > 31 123 As 0.37976738712559 0.62965514099929 0.92029842026335 74.922 > 31 124 As 0.87976738712559 0.62965514099929 0.92029842026335 74.922 > 31 125 As 0.12023261287441 0.37965514099929 0.57970157973665 74.922 > 32 126 As 0.62023261287441 0.37965514099929 0.57970157973665 74.922 > 32 127 As 0.12023261287441 0.87965514099929 0.57970157973665 74.922 > 32 128 As 0.62023261287441 0.87965514099929 0.57970157973665 74.922 > 32 *129 Sn 0.25618797761066 0.32018527521014 0.58594166835955 118.710 > 33 130 Sn 0.75618797761066 0.32018527521014 0.58594166835955 118.710 > 33 131 Sn 0.25618797761066 0.82018527521014 0.58594166835955 118.710 > 33 132 Sn 0.75618797761066 0.82018527521014 0.58594166835955 118.710 > 33 133 Sn 0.24381202238934 0.07018527521014 0.91405833164045 118.710 > 34 134 Sn 0.74381202238934 0.07018527521014 0.91405833164045 118.710 > 34 135 Sn 0.24381202238934 0.57018527521014 0.91405833164045 118.710 > 34 136 Sn 0.74381202238934 0.57018527521014 0.91405833164045 118.710 > 34 137 Sn 0.24381202238934 0.17981472478986 0.41405833164045 118.710 > 35 138 Sn 0.74381202238934 0.17981472478986 0.41405833164045 118.710 > 35 139 Sn 0.24381202238934 0.67981472478986 0.41405833164045 118.710 > 35 140 Sn 0.74381202238934 0.67981472478986 0.41405833164045 118.710 > 35 141 Sn 0.25618797761066 0.42981472478986 0.08594166835955 118.710 > 36 142 Sn 0.75618797761066 0.42981472478986 0.08594166835955 118.710 > 36 143 Sn 0.25618797761066 0.92981472478986 0.08594166835955 118.710 > 36 144 Sn 0.75618797761066 0.92981472478986 0.08594166835955 118.710 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5876142 0.0000000 -0.3293824 0.0000000 15.7769926 0.0000000 -0.3294064 0.0000000 11.6843076 -------------------------- Born effective charges -------------------------- 1 K 0.9284525 0.0829957 -0.2484807 0.2256966 0.8630535 0.2076751 0.3677917 0.1822766 0.9950475 2 K 0.9284525 -0.0829957 -0.2484807 -0.2256966 0.8630535 -0.2076751 0.3677917 -0.1822766 0.9950475 3 K 0.9284525 0.0829957 -0.2484807 0.2256966 0.8630535 0.2076751 0.3677917 0.1822766 0.9950475 4 K 0.9284525 -0.0829957 -0.2484807 -0.2256966 0.8630535 -0.2076751 0.3677917 -0.1822766 0.9950475 5 K 1.0436065 -0.0931039 0.2868992 0.1302136 1.0092282 -0.2210890 -0.3266159 0.0189913 0.8621322 6 K 1.0436065 0.0931039 0.2868992 -0.1302136 1.0092282 0.2210890 -0.3266159 -0.0189913 0.8621322 7 K 1.0436065 -0.0931039 0.2868992 0.1302136 1.0092282 -0.2210890 -0.3266159 0.0189913 0.8621322 8 K 1.0436065 0.0931039 0.2868992 -0.1302136 1.0092282 0.2210890 -0.3266159 -0.0189913 0.8621322 9 K 1.4040782 -0.0018695 0.2901788 0.0679635 0.7996170 0.1753098 0.2097392 0.2080009 1.1089440 10 K 1.4040782 0.0018695 0.2901788 -0.0679635 0.7996170 -0.1753098 0.2097392 -0.2080009 1.1089440 11 K 1.4040782 -0.0018695 0.2901788 0.0679635 0.7996170 0.1753098 0.2097392 0.2080009 1.1089440 12 K 1.4040782 0.0018695 0.2901788 -0.0679635 0.7996170 -0.1753098 0.2097392 -0.2080009 1.1089440 13 K 0.9909697 -0.1419183 0.1993967 -0.0414781 1.6658977 0.0806781 0.2404311 -0.0861526 0.9403888 14 K 0.9909697 0.1419183 0.1993967 0.0414781 1.6658977 -0.0806781 0.2404311 0.0861526 0.9403888 15 K 0.9909697 -0.1419183 0.1993967 -0.0414781 1.6658977 0.0806781 0.2404311 -0.0861526 0.9403888 16 K 0.9909697 0.1419183 0.1993967 0.0414781 1.6658977 -0.0806781 0.2404311 0.0861526 0.9403888 17 K 0.9094431 -0.0806460 -0.5019474 -0.0825192 1.2003066 0.0515675 -0.4875192 0.1153796 1.3934381 18 K 0.9094431 0.0806460 -0.5019474 0.0825192 1.2003066 -0.0515675 -0.4875192 -0.1153796 1.3934381 19 K 0.9094431 -0.0806460 -0.5019474 -0.0825192 1.2003066 0.0515675 -0.4875192 0.1153796 1.3934381 20 K 0.9094431 0.0806460 -0.5019474 0.0825192 1.2003066 -0.0515675 -0.4875192 -0.1153796 1.3934381 21 As -1.7559683 0.1176841 0.6143072 0.1784512 -2.7169170 -0.2183466 0.6027310 -0.4227147 -2.5822317 22 As -1.7559683 -0.1176841 0.6143072 -0.1784512 -2.7169170 0.2183466 0.6027310 0.4227147 -2.5822317 23 As -1.7559683 0.1176841 0.6143072 0.1784512 -2.7169170 -0.2183466 0.6027310 -0.4227147 -2.5822317 24 As -1.7559683 -0.1176841 0.6143072 -0.1784512 -2.7169170 0.2183466 0.6027310 0.4227147 -2.5822317 25 As -2.3383655 0.1615585 -0.6089162 0.2032443 -2.0045511 0.4822197 -0.9827879 0.4769588 -3.1651396 26 As -2.3383655 -0.1615585 -0.6089162 -0.2032443 -2.0045511 -0.4822197 -0.9827879 -0.4769588 -3.1651396 27 As -2.3383655 0.1615585 -0.6089162 0.2032443 -2.0045511 0.4822197 -0.9827879 0.4769588 -3.1651396 28 As -2.3383655 -0.1615585 -0.6089162 -0.2032443 -2.0045511 -0.4822197 -0.9827879 -0.4769588 -3.1651396 29 As -3.5231199 -0.6878349 -0.0766039 -0.8814259 -2.1822821 -0.2401318 0.1934502 0.0145524 -1.9010150 30 As -3.5231199 0.6878349 -0.0766039 0.8814259 -2.1822821 0.2401318 0.1934502 -0.0145524 -1.9010150 31 As -3.5231199 -0.6878349 -0.0766039 -0.8814259 -2.1822821 -0.2401318 0.1934502 0.0145524 -1.9010150 32 As -3.5231199 0.6878349 -0.0766039 0.8814259 -2.1822821 0.2401318 0.1934502 -0.0145524 -1.9010150 33 Sn 2.3409037 -0.7124483 0.0451663 -0.8489031 1.3656471 0.8951393 0.1827797 1.1122506 2.3484357 34 Sn 2.3409037 0.7124483 0.0451663 0.8489031 1.3656471 -0.8951393 0.1827797 -1.1122506 2.3484357 35 Sn 2.3409037 -0.7124483 0.0451663 -0.8489031 1.3656471 0.8951393 0.1827797 1.1122506 2.3484357 36 Sn 2.3409037 0.7124483 0.0451663 0.8489031 1.3656471 -0.8951393 0.1827797 -1.1122506 2.3484357 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 7), data: (500, 16) @ (16, 7) |-- (250, 243), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 1120 - Time: 2.124 Solver_block: 200 / 1120 - Time: 2.008 Solver_block: 300 / 1120 - Time: 2.005 Solver_block: 400 / 1120 - Time: 2.006 Solver_block: 500 / 1120 - Time: 2.008 Solver_block: 600 / 1120 - Time: 2.006 Solver_block: 700 / 1120 - Time: 2.006 Solver_block: 800 / 1120 - Time: 2.006 Solver_block: 900 / 1120 - Time: 2.008 Solver_block: 1000 / 1120 - Time: 2.007 Solver_block: 1100 / 1120 - Time: 2.007 Solver_block: 1120 / 1120 - Time: 0.541 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 23.374 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 7), data: (500, 16) @ (16, 7) |-- (250, 243), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:44:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:44:06]------------------------- Compiled with OpenMP support (max 32 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: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.230586100136071 0.000000000000000 0.000000000000000 b 0.000000000000000 8.296571260000000 0.000000000000000 c -9.212040812408581 0.000000000000000 15.135485730919847 Atomic positions (fractional): 1 K 0.16322023286788 0.83642051038318 0.74067663760384 39.098 2 K 0.83677976713212 0.33642051038318 0.75932336239616 39.098 3 K 0.83677976713212 0.16357948961682 0.25932336239616 39.098 4 K 0.16322023286788 0.66357948961682 0.24067663760384 39.098 5 K 0.84134825611914 0.82922093114539 0.42078612142800 39.098 6 K 0.15865174388086 0.32922093114539 0.07921387857200 39.098 7 K 0.15865174388086 0.17077906885461 0.57921387857200 39.098 8 K 0.84134825611914 0.67077906885461 0.92078612142800 39.098 9 K 0.89663261361993 0.99540048497708 0.08855736827846 39.098 10 K 0.10336738638007 0.49540048497708 0.41144263172154 39.098 11 K 0.10336738638007 0.00459951502292 0.91144263172154 39.098 12 K 0.89663261361993 0.50459951502292 0.58855736827846 39.098 13 K 0.73596157286033 0.48139064264402 0.07715698073886 39.098 14 K 0.26403842713967 0.98139064264402 0.42284301926114 39.098 15 K 0.26403842713967 0.51860935735598 0.92284301926114 39.098 16 K 0.73596157286033 0.01860935735597 0.57715698073886 39.098 17 K 0.44799447734032 0.01362592511949 0.25587990870787 39.098 18 K 0.55200552265968 0.51362592511949 0.24412009129213 39.098 19 K 0.55200552265968 0.98637407488051 0.74412009129213 39.098 20 K 0.44799447734032 0.48637407488051 0.75587990870787 39.098 21 As 0.51619572003120 0.68531602817632 0.43526299711488 74.922 22 As 0.48380427996880 0.18531602817632 0.06473700288512 74.922 23 As 0.48380427996880 0.31468397182368 0.56473700288512 74.922 24 As 0.51619572003120 0.81468397182368 0.93526299711488 74.922 25 As 0.80317641621881 0.77287930329944 0.22549374933493 74.922 26 As 0.19682358378119 0.27287930329944 0.27450625066507 74.922 27 As 0.19682358378119 0.22712069670056 0.77450625066507 74.922 28 As 0.80317641621881 0.72712069670056 0.72549374933493 74.922 29 As 0.24046522574882 0.74068971800142 0.07970157973665 74.922 30 As 0.75953477425118 0.24068971800142 0.42029842026335 74.922 31 As 0.75953477425118 0.25931028199859 0.92029842026335 74.922 32 As 0.24046522574882 0.75931028199858 0.57970157973665 74.922 33 Sn 0.51237595522132 0.64037055042028 0.58594166835955 118.710 34 Sn 0.48762404477868 0.14037055042028 0.91405833164045 118.710 35 Sn 0.48762404477868 0.35962944957972 0.41405833164045 118.710 36 Sn 0.51237595522132 0.85962944957972 0.08594166835955 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.461172200272141 0.000000000000000 0.000000000000000 b 0.000000000000000 16.593142520000001 0.000000000000000 c -9.212040812408581 0.000000000000000 15.135485730919847 Atomic positions (fractional): 1 K 0.08161011643394 0.41821025519159 0.74067663760384 39.098 > 1 2 K 0.58161011643394 0.41821025519159 0.74067663760384 39.098 > 1 3 K 0.08161011643394 0.91821025519159 0.74067663760384 39.098 > 1 4 K 0.58161011643394 0.91821025519159 0.74067663760384 39.098 > 1 5 K 0.41838988356606 0.16821025519159 0.75932336239616 39.098 > 5 6 K 0.91838988356606 0.16821025519159 0.75932336239616 39.098 > 5 7 K 0.41838988356606 0.66821025519159 0.75932336239616 39.098 > 5 8 K 0.91838988356606 0.66821025519159 0.75932336239616 39.098 > 5 9 K 0.41838988356606 0.08178974480841 0.25932336239616 39.098 > 9 10 K 0.91838988356606 0.08178974480841 0.25932336239616 39.098 > 9 11 K 0.41838988356606 0.58178974480841 0.25932336239616 39.098 > 9 12 K 0.91838988356606 0.58178974480841 0.25932336239616 39.098 > 9 13 K 0.08161011643394 0.33178974480841 0.24067663760384 39.098 > 13 14 K 0.58161011643394 0.33178974480841 0.24067663760384 39.098 > 13 15 K 0.08161011643394 0.83178974480841 0.24067663760384 39.098 > 13 16 K 0.58161011643394 0.83178974480841 0.24067663760384 39.098 > 13 17 K 0.42067412805957 0.41461046557270 0.42078612142800 39.098 > 17 18 K 0.92067412805957 0.41461046557270 0.42078612142800 39.098 > 17 19 K 0.42067412805957 0.91461046557270 0.42078612142800 39.098 > 17 20 K 0.92067412805957 0.91461046557270 0.42078612142800 39.098 > 17 21 K 0.07932587194043 0.16461046557270 0.07921387857200 39.098 > 21 22 K 0.57932587194043 0.16461046557270 0.07921387857200 39.098 > 21 23 K 0.07932587194043 0.66461046557270 0.07921387857200 39.098 > 21 24 K 0.57932587194043 0.66461046557270 0.07921387857200 39.098 > 21 25 K 0.07932587194043 0.08538953442730 0.57921387857200 39.098 > 25 26 K 0.57932587194043 0.08538953442730 0.57921387857200 39.098 > 25 27 K 0.07932587194043 0.58538953442730 0.57921387857200 39.098 > 25 28 K 0.57932587194043 0.58538953442730 0.57921387857200 39.098 > 25 29 K 0.42067412805957 0.33538953442730 0.92078612142800 39.098 > 29 30 K 0.92067412805957 0.33538953442730 0.92078612142800 39.098 > 29 31 K 0.42067412805957 0.83538953442730 0.92078612142800 39.098 > 29 32 K 0.92067412805957 0.83538953442730 0.92078612142800 39.098 > 29 33 K 0.44831630680996 0.49770024248854 0.08855736827846 39.098 > 33 34 K 0.94831630680996 0.49770024248854 0.08855736827846 39.098 > 33 35 K 0.44831630680996 0.99770024248854 0.08855736827846 39.098 > 33 36 K 0.94831630680996 0.99770024248854 0.08855736827846 39.098 > 33 37 K 0.05168369319004 0.24770024248854 0.41144263172154 39.098 > 37 38 K 0.55168369319004 0.24770024248854 0.41144263172154 39.098 > 37 39 K 0.05168369319004 0.74770024248854 0.41144263172154 39.098 > 37 40 K 0.55168369319004 0.74770024248854 0.41144263172154 39.098 > 37 41 K 0.05168369319004 0.00229975751146 0.91144263172154 39.098 > 41 42 K 0.55168369319004 0.00229975751146 0.91144263172154 39.098 > 41 43 K 0.05168369319004 0.50229975751146 0.91144263172154 39.098 > 41 44 K 0.55168369319004 0.50229975751146 0.91144263172154 39.098 > 41 45 K 0.44831630680996 0.25229975751146 0.58855736827846 39.098 > 45 46 K 0.94831630680996 0.25229975751146 0.58855736827846 39.098 > 45 47 K 0.44831630680996 0.75229975751146 0.58855736827846 39.098 > 45 48 K 0.94831630680996 0.75229975751146 0.58855736827846 39.098 > 45 49 K 0.36798078643017 0.24069532132201 0.07715698073886 39.098 > 49 50 K 0.86798078643017 0.24069532132201 0.07715698073886 39.098 > 49 51 K 0.36798078643017 0.74069532132201 0.07715698073886 39.098 > 49 52 K 0.86798078643017 0.74069532132201 0.07715698073886 39.098 > 49 53 K 0.13201921356983 0.49069532132201 0.42284301926114 39.098 > 53 54 K 0.63201921356983 0.49069532132201 0.42284301926114 39.098 > 53 55 K 0.13201921356983 0.99069532132201 0.42284301926114 39.098 > 53 56 K 0.63201921356983 0.99069532132201 0.42284301926114 39.098 > 53 57 K 0.13201921356983 0.25930467867799 0.92284301926114 39.098 > 57 58 K 0.63201921356983 0.25930467867799 0.92284301926114 39.098 > 57 59 K 0.13201921356983 0.75930467867799 0.92284301926114 39.098 > 57 60 K 0.63201921356983 0.75930467867799 0.92284301926114 39.098 > 57 61 K 0.36798078643017 0.00930467867799 0.57715698073886 39.098 > 61 62 K 0.86798078643017 0.00930467867799 0.57715698073886 39.098 > 61 63 K 0.36798078643017 0.50930467867799 0.57715698073886 39.098 > 61 64 K 0.86798078643017 0.50930467867799 0.57715698073886 39.098 > 61 65 K 0.22399723867016 0.00681296255975 0.25587990870787 39.098 > 65 66 K 0.72399723867016 0.00681296255975 0.25587990870787 39.098 > 65 67 K 0.22399723867016 0.50681296255975 0.25587990870787 39.098 > 65 68 K 0.72399723867016 0.50681296255975 0.25587990870787 39.098 > 65 69 K 0.27600276132984 0.25681296255975 0.24412009129213 39.098 > 69 70 K 0.77600276132984 0.25681296255975 0.24412009129213 39.098 > 69 71 K 0.27600276132984 0.75681296255975 0.24412009129213 39.098 > 69 72 K 0.77600276132984 0.75681296255975 0.24412009129213 39.098 > 69 73 K 0.27600276132984 0.49318703744025 0.74412009129213 39.098 > 73 74 K 0.77600276132984 0.49318703744025 0.74412009129213 39.098 > 73 75 K 0.27600276132984 0.99318703744025 0.74412009129213 39.098 > 73 76 K 0.77600276132984 0.99318703744025 0.74412009129213 39.098 > 73 77 K 0.22399723867016 0.24318703744025 0.75587990870787 39.098 > 77 78 K 0.72399723867016 0.24318703744025 0.75587990870787 39.098 > 77 79 K 0.22399723867016 0.74318703744025 0.75587990870787 39.098 > 77 80 K 0.72399723867016 0.74318703744025 0.75587990870787 39.098 > 77 81 As 0.25809786001560 0.34265801408816 0.43526299711488 74.922 > 81 82 As 0.75809786001560 0.34265801408816 0.43526299711488 74.922 > 81 83 As 0.25809786001560 0.84265801408816 0.43526299711488 74.922 > 81 84 As 0.75809786001560 0.84265801408816 0.43526299711488 74.922 > 81 85 As 0.24190213998440 0.09265801408816 0.06473700288512 74.922 > 85 86 As 0.74190213998440 0.09265801408816 0.06473700288512 74.922 > 85 87 As 0.24190213998440 0.59265801408816 0.06473700288512 74.922 > 85 88 As 0.74190213998440 0.59265801408816 0.06473700288512 74.922 > 85 89 As 0.24190213998440 0.15734198591184 0.56473700288512 74.922 > 89 90 As 0.74190213998440 0.15734198591184 0.56473700288512 74.922 > 89 91 As 0.24190213998440 0.65734198591184 0.56473700288512 74.922 > 89 92 As 0.74190213998440 0.65734198591184 0.56473700288512 74.922 > 89 93 As 0.25809786001560 0.40734198591184 0.93526299711488 74.922 > 93 94 As 0.75809786001560 0.40734198591184 0.93526299711488 74.922 > 93 95 As 0.25809786001560 0.90734198591184 0.93526299711488 74.922 > 93 96 As 0.75809786001560 0.90734198591184 0.93526299711488 74.922 > 93 97 As 0.40158820810941 0.38643965164972 0.22549374933493 74.922 > 97 98 As 0.90158820810941 0.38643965164972 0.22549374933493 74.922 > 97 99 As 0.40158820810941 0.88643965164972 0.22549374933493 74.922 > 97 100 As 0.90158820810941 0.88643965164972 0.22549374933493 74.922 > 97 101 As 0.09841179189059 0.13643965164972 0.27450625066507 74.922 > 101 102 As 0.59841179189059 0.13643965164972 0.27450625066507 74.922 > 101 103 As 0.09841179189059 0.63643965164972 0.27450625066507 74.922 > 101 104 As 0.59841179189059 0.63643965164972 0.27450625066507 74.922 > 101 105 As 0.09841179189059 0.11356034835028 0.77450625066507 74.922 > 105 106 As 0.59841179189059 0.11356034835028 0.77450625066507 74.922 > 105 107 As 0.09841179189059 0.61356034835028 0.77450625066507 74.922 > 105 108 As 0.59841179189059 0.61356034835028 0.77450625066507 74.922 > 105 109 As 0.40158820810941 0.36356034835028 0.72549374933493 74.922 > 109 110 As 0.90158820810941 0.36356034835028 0.72549374933493 74.922 > 109 111 As 0.40158820810941 0.86356034835028 0.72549374933493 74.922 > 109 112 As 0.90158820810941 0.86356034835028 0.72549374933493 74.922 > 109 113 As 0.12023261287441 0.37034485900071 0.07970157973665 74.922 > 113 114 As 0.62023261287441 0.37034485900071 0.07970157973665 74.922 > 113 115 As 0.12023261287441 0.87034485900071 0.07970157973665 74.922 > 113 116 As 0.62023261287441 0.87034485900071 0.07970157973665 74.922 > 113 117 As 0.37976738712559 0.12034485900071 0.42029842026335 74.922 > 117 118 As 0.87976738712559 0.12034485900071 0.42029842026335 74.922 > 117 119 As 0.37976738712559 0.62034485900071 0.42029842026335 74.922 > 117 120 As 0.87976738712559 0.62034485900071 0.42029842026335 74.922 > 117 121 As 0.37976738712559 0.12965514099929 0.92029842026335 74.922 > 121 122 As 0.87976738712559 0.12965514099929 0.92029842026335 74.922 > 121 123 As 0.37976738712559 0.62965514099929 0.92029842026335 74.922 > 121 124 As 0.87976738712559 0.62965514099929 0.92029842026335 74.922 > 121 125 As 0.12023261287441 0.37965514099929 0.57970157973665 74.922 > 125 126 As 0.62023261287441 0.37965514099929 0.57970157973665 74.922 > 125 127 As 0.12023261287441 0.87965514099929 0.57970157973665 74.922 > 125 128 As 0.62023261287441 0.87965514099929 0.57970157973665 74.922 > 125 129 Sn 0.25618797761066 0.32018527521014 0.58594166835955 118.710 > 129 130 Sn 0.75618797761066 0.32018527521014 0.58594166835955 118.710 > 129 131 Sn 0.25618797761066 0.82018527521014 0.58594166835955 118.710 > 129 132 Sn 0.75618797761066 0.82018527521014 0.58594166835955 118.710 > 129 133 Sn 0.24381202238934 0.07018527521014 0.91405833164045 118.710 > 133 134 Sn 0.74381202238934 0.07018527521014 0.91405833164045 118.710 > 133 135 Sn 0.24381202238934 0.57018527521014 0.91405833164045 118.710 > 133 136 Sn 0.74381202238934 0.57018527521014 0.91405833164045 118.710 > 133 137 Sn 0.24381202238934 0.17981472478986 0.41405833164045 118.710 > 137 138 Sn 0.74381202238934 0.17981472478986 0.41405833164045 118.710 > 137 139 Sn 0.24381202238934 0.67981472478986 0.41405833164045 118.710 > 137 140 Sn 0.74381202238934 0.67981472478986 0.41405833164045 118.710 > 137 141 Sn 0.25618797761066 0.42981472478986 0.08594166835955 118.710 > 141 142 Sn 0.75618797761066 0.42981472478986 0.08594166835955 118.710 > 141 143 Sn 0.25618797761066 0.92981472478986 0.08594166835955 118.710 > 141 144 Sn 0.75618797761066 0.92981472478986 0.08594166835955 118.710 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5876142 0.0000000 -0.3293824 0.0000000 15.7769926 0.0000000 -0.3294064 0.0000000 11.6843076 -------------------------- Born effective charges -------------------------- 1 K 0.9284525 0.0829957 -0.2484807 0.2256966 0.8630535 0.2076751 0.3677917 0.1822766 0.9950475 2 K 0.9284525 -0.0829957 -0.2484807 -0.2256966 0.8630535 -0.2076751 0.3677917 -0.1822766 0.9950475 3 K 0.9284525 0.0829957 -0.2484807 0.2256966 0.8630535 0.2076751 0.3677917 0.1822766 0.9950475 4 K 0.9284525 -0.0829957 -0.2484807 -0.2256966 0.8630535 -0.2076751 0.3677917 -0.1822766 0.9950475 5 K 1.0436065 -0.0931039 0.2868992 0.1302136 1.0092282 -0.2210890 -0.3266159 0.0189913 0.8621322 6 K 1.0436065 0.0931039 0.2868992 -0.1302136 1.0092282 0.2210890 -0.3266159 -0.0189913 0.8621322 7 K 1.0436065 -0.0931039 0.2868992 0.1302136 1.0092282 -0.2210890 -0.3266159 0.0189913 0.8621322 8 K 1.0436065 0.0931039 0.2868992 -0.1302136 1.0092282 0.2210890 -0.3266159 -0.0189913 0.8621322 9 K 1.4040782 -0.0018695 0.2901788 0.0679635 0.7996170 0.1753098 0.2097392 0.2080009 1.1089440 10 K 1.4040782 0.0018695 0.2901788 -0.0679635 0.7996170 -0.1753098 0.2097392 -0.2080009 1.1089440 11 K 1.4040782 -0.0018695 0.2901788 0.0679635 0.7996170 0.1753098 0.2097392 0.2080009 1.1089440 12 K 1.4040782 0.0018695 0.2901788 -0.0679635 0.7996170 -0.1753098 0.2097392 -0.2080009 1.1089440 13 K 0.9909697 -0.1419183 0.1993967 -0.0414781 1.6658977 0.0806781 0.2404311 -0.0861526 0.9403888 14 K 0.9909697 0.1419183 0.1993967 0.0414781 1.6658977 -0.0806781 0.2404311 0.0861526 0.9403888 15 K 0.9909697 -0.1419183 0.1993967 -0.0414781 1.6658977 0.0806781 0.2404311 -0.0861526 0.9403888 16 K 0.9909697 0.1419183 0.1993967 0.0414781 1.6658977 -0.0806781 0.2404311 0.0861526 0.9403888 17 K 0.9094431 -0.0806460 -0.5019474 -0.0825192 1.2003066 0.0515675 -0.4875192 0.1153796 1.3934381 18 K 0.9094431 0.0806460 -0.5019474 0.0825192 1.2003066 -0.0515675 -0.4875192 -0.1153796 1.3934381 19 K 0.9094431 -0.0806460 -0.5019474 -0.0825192 1.2003066 0.0515675 -0.4875192 0.1153796 1.3934381 20 K 0.9094431 0.0806460 -0.5019474 0.0825192 1.2003066 -0.0515675 -0.4875192 -0.1153796 1.3934381 21 As -1.7559683 0.1176841 0.6143072 0.1784512 -2.7169170 -0.2183466 0.6027310 -0.4227147 -2.5822317 22 As -1.7559683 -0.1176841 0.6143072 -0.1784512 -2.7169170 0.2183466 0.6027310 0.4227147 -2.5822317 23 As -1.7559683 0.1176841 0.6143072 0.1784512 -2.7169170 -0.2183466 0.6027310 -0.4227147 -2.5822317 24 As -1.7559683 -0.1176841 0.6143072 -0.1784512 -2.7169170 0.2183466 0.6027310 0.4227147 -2.5822317 25 As -2.3383655 0.1615585 -0.6089162 0.2032443 -2.0045511 0.4822197 -0.9827879 0.4769588 -3.1651396 26 As -2.3383655 -0.1615585 -0.6089162 -0.2032443 -2.0045511 -0.4822197 -0.9827879 -0.4769588 -3.1651396 27 As -2.3383655 0.1615585 -0.6089162 0.2032443 -2.0045511 0.4822197 -0.9827879 0.4769588 -3.1651396 28 As -2.3383655 -0.1615585 -0.6089162 -0.2032443 -2.0045511 -0.4822197 -0.9827879 -0.4769588 -3.1651396 29 As -3.5231199 -0.6878349 -0.0766039 -0.8814259 -2.1822821 -0.2401318 0.1934502 0.0145524 -1.9010150 30 As -3.5231199 0.6878349 -0.0766039 0.8814259 -2.1822821 0.2401318 0.1934502 -0.0145524 -1.9010150 31 As -3.5231199 -0.6878349 -0.0766039 -0.8814259 -2.1822821 -0.2401318 0.1934502 0.0145524 -1.9010150 32 As -3.5231199 0.6878349 -0.0766039 0.8814259 -2.1822821 0.2401318 0.1934502 -0.0145524 -1.9010150 33 Sn 2.3409037 -0.7124483 0.0451663 -0.8489031 1.3656471 0.8951393 0.1827797 1.1122506 2.3484357 34 Sn 2.3409037 0.7124483 0.0451663 0.8489031 1.3656471 -0.8951393 0.1827797 -1.1122506 2.3484357 35 Sn 2.3409037 -0.7124483 0.0451663 -0.8489031 1.3656471 0.8951393 0.1827797 1.1122506 2.3484357 36 Sn 2.3409037 0.7124483 0.0451663 0.8489031 1.3656471 -0.8951393 0.1827797 -1.1122506 2.3484357 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:45:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:45:14]------------------------- Compiled with OpenMP support (max 32 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: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.230586100136071 0.000000000000000 0.000000000000000 b 0.000000000000000 8.296571260000000 0.000000000000000 c -9.212040812408581 0.000000000000000 15.135485730919847 Atomic positions (fractional): 1 K 0.16322023286788 0.83642051038318 0.74067663760384 39.098 2 K 0.83677976713212 0.33642051038318 0.75932336239616 39.098 3 K 0.83677976713212 0.16357948961682 0.25932336239616 39.098 4 K 0.16322023286788 0.66357948961682 0.24067663760384 39.098 5 K 0.84134825611914 0.82922093114539 0.42078612142800 39.098 6 K 0.15865174388086 0.32922093114539 0.07921387857200 39.098 7 K 0.15865174388086 0.17077906885461 0.57921387857200 39.098 8 K 0.84134825611914 0.67077906885461 0.92078612142800 39.098 9 K 0.89663261361993 0.99540048497708 0.08855736827846 39.098 10 K 0.10336738638007 0.49540048497708 0.41144263172154 39.098 11 K 0.10336738638007 0.00459951502292 0.91144263172154 39.098 12 K 0.89663261361993 0.50459951502292 0.58855736827846 39.098 13 K 0.73596157286033 0.48139064264402 0.07715698073886 39.098 14 K 0.26403842713967 0.98139064264402 0.42284301926114 39.098 15 K 0.26403842713967 0.51860935735598 0.92284301926114 39.098 16 K 0.73596157286033 0.01860935735597 0.57715698073886 39.098 17 K 0.44799447734032 0.01362592511949 0.25587990870787 39.098 18 K 0.55200552265968 0.51362592511949 0.24412009129213 39.098 19 K 0.55200552265968 0.98637407488051 0.74412009129213 39.098 20 K 0.44799447734032 0.48637407488051 0.75587990870787 39.098 21 As 0.51619572003120 0.68531602817632 0.43526299711488 74.922 22 As 0.48380427996880 0.18531602817632 0.06473700288512 74.922 23 As 0.48380427996880 0.31468397182368 0.56473700288512 74.922 24 As 0.51619572003120 0.81468397182368 0.93526299711488 74.922 25 As 0.80317641621881 0.77287930329944 0.22549374933493 74.922 26 As 0.19682358378119 0.27287930329944 0.27450625066507 74.922 27 As 0.19682358378119 0.22712069670056 0.77450625066507 74.922 28 As 0.80317641621881 0.72712069670056 0.72549374933493 74.922 29 As 0.24046522574882 0.74068971800142 0.07970157973665 74.922 30 As 0.75953477425118 0.24068971800142 0.42029842026335 74.922 31 As 0.75953477425118 0.25931028199859 0.92029842026335 74.922 32 As 0.24046522574882 0.75931028199858 0.57970157973665 74.922 33 Sn 0.51237595522132 0.64037055042028 0.58594166835955 118.710 34 Sn 0.48762404477868 0.14037055042028 0.91405833164045 118.710 35 Sn 0.48762404477868 0.35962944957972 0.41405833164045 118.710 36 Sn 0.51237595522132 0.85962944957972 0.08594166835955 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.461172200272141 0.000000000000000 0.000000000000000 b 0.000000000000000 16.593142520000001 0.000000000000000 c -9.212040812408581 0.000000000000000 15.135485730919847 Atomic positions (fractional): 1 K 0.08161011643394 0.41821025519159 0.74067663760384 39.098 > 1 2 K 0.58161011643394 0.41821025519159 0.74067663760384 39.098 > 1 3 K 0.08161011643394 0.91821025519159 0.74067663760384 39.098 > 1 4 K 0.58161011643394 0.91821025519159 0.74067663760384 39.098 > 1 5 K 0.41838988356606 0.16821025519159 0.75932336239616 39.098 > 5 6 K 0.91838988356606 0.16821025519159 0.75932336239616 39.098 > 5 7 K 0.41838988356606 0.66821025519159 0.75932336239616 39.098 > 5 8 K 0.91838988356606 0.66821025519159 0.75932336239616 39.098 > 5 9 K 0.41838988356606 0.08178974480841 0.25932336239616 39.098 > 9 10 K 0.91838988356606 0.08178974480841 0.25932336239616 39.098 > 9 11 K 0.41838988356606 0.58178974480841 0.25932336239616 39.098 > 9 12 K 0.91838988356606 0.58178974480841 0.25932336239616 39.098 > 9 13 K 0.08161011643394 0.33178974480841 0.24067663760384 39.098 > 13 14 K 0.58161011643394 0.33178974480841 0.24067663760384 39.098 > 13 15 K 0.08161011643394 0.83178974480841 0.24067663760384 39.098 > 13 16 K 0.58161011643394 0.83178974480841 0.24067663760384 39.098 > 13 17 K 0.42067412805957 0.41461046557270 0.42078612142800 39.098 > 17 18 K 0.92067412805957 0.41461046557270 0.42078612142800 39.098 > 17 19 K 0.42067412805957 0.91461046557270 0.42078612142800 39.098 > 17 20 K 0.92067412805957 0.91461046557270 0.42078612142800 39.098 > 17 21 K 0.07932587194043 0.16461046557270 0.07921387857200 39.098 > 21 22 K 0.57932587194043 0.16461046557270 0.07921387857200 39.098 > 21 23 K 0.07932587194043 0.66461046557270 0.07921387857200 39.098 > 21 24 K 0.57932587194043 0.66461046557270 0.07921387857200 39.098 > 21 25 K 0.07932587194043 0.08538953442730 0.57921387857200 39.098 > 25 26 K 0.57932587194043 0.08538953442730 0.57921387857200 39.098 > 25 27 K 0.07932587194043 0.58538953442730 0.57921387857200 39.098 > 25 28 K 0.57932587194043 0.58538953442730 0.57921387857200 39.098 > 25 29 K 0.42067412805957 0.33538953442730 0.92078612142800 39.098 > 29 30 K 0.92067412805957 0.33538953442730 0.92078612142800 39.098 > 29 31 K 0.42067412805957 0.83538953442730 0.92078612142800 39.098 > 29 32 K 0.92067412805957 0.83538953442730 0.92078612142800 39.098 > 29 33 K 0.44831630680996 0.49770024248854 0.08855736827846 39.098 > 33 34 K 0.94831630680996 0.49770024248854 0.08855736827846 39.098 > 33 35 K 0.44831630680996 0.99770024248854 0.08855736827846 39.098 > 33 36 K 0.94831630680996 0.99770024248854 0.08855736827846 39.098 > 33 37 K 0.05168369319004 0.24770024248854 0.41144263172154 39.098 > 37 38 K 0.55168369319004 0.24770024248854 0.41144263172154 39.098 > 37 39 K 0.05168369319004 0.74770024248854 0.41144263172154 39.098 > 37 40 K 0.55168369319004 0.74770024248854 0.41144263172154 39.098 > 37 41 K 0.05168369319004 0.00229975751146 0.91144263172154 39.098 > 41 42 K 0.55168369319004 0.00229975751146 0.91144263172154 39.098 > 41 43 K 0.05168369319004 0.50229975751146 0.91144263172154 39.098 > 41 44 K 0.55168369319004 0.50229975751146 0.91144263172154 39.098 > 41 45 K 0.44831630680996 0.25229975751146 0.58855736827846 39.098 > 45 46 K 0.94831630680996 0.25229975751146 0.58855736827846 39.098 > 45 47 K 0.44831630680996 0.75229975751146 0.58855736827846 39.098 > 45 48 K 0.94831630680996 0.75229975751146 0.58855736827846 39.098 > 45 49 K 0.36798078643017 0.24069532132201 0.07715698073886 39.098 > 49 50 K 0.86798078643017 0.24069532132201 0.07715698073886 39.098 > 49 51 K 0.36798078643017 0.74069532132201 0.07715698073886 39.098 > 49 52 K 0.86798078643017 0.74069532132201 0.07715698073886 39.098 > 49 53 K 0.13201921356983 0.49069532132201 0.42284301926114 39.098 > 53 54 K 0.63201921356983 0.49069532132201 0.42284301926114 39.098 > 53 55 K 0.13201921356983 0.99069532132201 0.42284301926114 39.098 > 53 56 K 0.63201921356983 0.99069532132201 0.42284301926114 39.098 > 53 57 K 0.13201921356983 0.25930467867799 0.92284301926114 39.098 > 57 58 K 0.63201921356983 0.25930467867799 0.92284301926114 39.098 > 57 59 K 0.13201921356983 0.75930467867799 0.92284301926114 39.098 > 57 60 K 0.63201921356983 0.75930467867799 0.92284301926114 39.098 > 57 61 K 0.36798078643017 0.00930467867799 0.57715698073886 39.098 > 61 62 K 0.86798078643017 0.00930467867799 0.57715698073886 39.098 > 61 63 K 0.36798078643017 0.50930467867799 0.57715698073886 39.098 > 61 64 K 0.86798078643017 0.50930467867799 0.57715698073886 39.098 > 61 65 K 0.22399723867016 0.00681296255975 0.25587990870787 39.098 > 65 66 K 0.72399723867016 0.00681296255975 0.25587990870787 39.098 > 65 67 K 0.22399723867016 0.50681296255975 0.25587990870787 39.098 > 65 68 K 0.72399723867016 0.50681296255975 0.25587990870787 39.098 > 65 69 K 0.27600276132984 0.25681296255975 0.24412009129213 39.098 > 69 70 K 0.77600276132984 0.25681296255975 0.24412009129213 39.098 > 69 71 K 0.27600276132984 0.75681296255975 0.24412009129213 39.098 > 69 72 K 0.77600276132984 0.75681296255975 0.24412009129213 39.098 > 69 73 K 0.27600276132984 0.49318703744025 0.74412009129213 39.098 > 73 74 K 0.77600276132984 0.49318703744025 0.74412009129213 39.098 > 73 75 K 0.27600276132984 0.99318703744025 0.74412009129213 39.098 > 73 76 K 0.77600276132984 0.99318703744025 0.74412009129213 39.098 > 73 77 K 0.22399723867016 0.24318703744025 0.75587990870787 39.098 > 77 78 K 0.72399723867016 0.24318703744025 0.75587990870787 39.098 > 77 79 K 0.22399723867016 0.74318703744025 0.75587990870787 39.098 > 77 80 K 0.72399723867016 0.74318703744025 0.75587990870787 39.098 > 77 81 As 0.25809786001560 0.34265801408816 0.43526299711488 74.922 > 81 82 As 0.75809786001560 0.34265801408816 0.43526299711488 74.922 > 81 83 As 0.25809786001560 0.84265801408816 0.43526299711488 74.922 > 81 84 As 0.75809786001560 0.84265801408816 0.43526299711488 74.922 > 81 85 As 0.24190213998440 0.09265801408816 0.06473700288512 74.922 > 85 86 As 0.74190213998440 0.09265801408816 0.06473700288512 74.922 > 85 87 As 0.24190213998440 0.59265801408816 0.06473700288512 74.922 > 85 88 As 0.74190213998440 0.59265801408816 0.06473700288512 74.922 > 85 89 As 0.24190213998440 0.15734198591184 0.56473700288512 74.922 > 89 90 As 0.74190213998440 0.15734198591184 0.56473700288512 74.922 > 89 91 As 0.24190213998440 0.65734198591184 0.56473700288512 74.922 > 89 92 As 0.74190213998440 0.65734198591184 0.56473700288512 74.922 > 89 93 As 0.25809786001560 0.40734198591184 0.93526299711488 74.922 > 93 94 As 0.75809786001560 0.40734198591184 0.93526299711488 74.922 > 93 95 As 0.25809786001560 0.90734198591184 0.93526299711488 74.922 > 93 96 As 0.75809786001560 0.90734198591184 0.93526299711488 74.922 > 93 97 As 0.40158820810941 0.38643965164972 0.22549374933493 74.922 > 97 98 As 0.90158820810941 0.38643965164972 0.22549374933493 74.922 > 97 99 As 0.40158820810941 0.88643965164972 0.22549374933493 74.922 > 97 100 As 0.90158820810941 0.88643965164972 0.22549374933493 74.922 > 97 101 As 0.09841179189059 0.13643965164972 0.27450625066507 74.922 > 101 102 As 0.59841179189059 0.13643965164972 0.27450625066507 74.922 > 101 103 As 0.09841179189059 0.63643965164972 0.27450625066507 74.922 > 101 104 As 0.59841179189059 0.63643965164972 0.27450625066507 74.922 > 101 105 As 0.09841179189059 0.11356034835028 0.77450625066507 74.922 > 105 106 As 0.59841179189059 0.11356034835028 0.77450625066507 74.922 > 105 107 As 0.09841179189059 0.61356034835028 0.77450625066507 74.922 > 105 108 As 0.59841179189059 0.61356034835028 0.77450625066507 74.922 > 105 109 As 0.40158820810941 0.36356034835028 0.72549374933493 74.922 > 109 110 As 0.90158820810941 0.36356034835028 0.72549374933493 74.922 > 109 111 As 0.40158820810941 0.86356034835028 0.72549374933493 74.922 > 109 112 As 0.90158820810941 0.86356034835028 0.72549374933493 74.922 > 109 113 As 0.12023261287441 0.37034485900071 0.07970157973665 74.922 > 113 114 As 0.62023261287441 0.37034485900071 0.07970157973665 74.922 > 113 115 As 0.12023261287441 0.87034485900071 0.07970157973665 74.922 > 113 116 As 0.62023261287441 0.87034485900071 0.07970157973665 74.922 > 113 117 As 0.37976738712559 0.12034485900071 0.42029842026335 74.922 > 117 118 As 0.87976738712559 0.12034485900071 0.42029842026335 74.922 > 117 119 As 0.37976738712559 0.62034485900071 0.42029842026335 74.922 > 117 120 As 0.87976738712559 0.62034485900071 0.42029842026335 74.922 > 117 121 As 0.37976738712559 0.12965514099929 0.92029842026335 74.922 > 121 122 As 0.87976738712559 0.12965514099929 0.92029842026335 74.922 > 121 123 As 0.37976738712559 0.62965514099929 0.92029842026335 74.922 > 121 124 As 0.87976738712559 0.62965514099929 0.92029842026335 74.922 > 121 125 As 0.12023261287441 0.37965514099929 0.57970157973665 74.922 > 125 126 As 0.62023261287441 0.37965514099929 0.57970157973665 74.922 > 125 127 As 0.12023261287441 0.87965514099929 0.57970157973665 74.922 > 125 128 As 0.62023261287441 0.87965514099929 0.57970157973665 74.922 > 125 129 Sn 0.25618797761066 0.32018527521014 0.58594166835955 118.710 > 129 130 Sn 0.75618797761066 0.32018527521014 0.58594166835955 118.710 > 129 131 Sn 0.25618797761066 0.82018527521014 0.58594166835955 118.710 > 129 132 Sn 0.75618797761066 0.82018527521014 0.58594166835955 118.710 > 129 133 Sn 0.24381202238934 0.07018527521014 0.91405833164045 118.710 > 133 134 Sn 0.74381202238934 0.07018527521014 0.91405833164045 118.710 > 133 135 Sn 0.24381202238934 0.57018527521014 0.91405833164045 118.710 > 133 136 Sn 0.74381202238934 0.57018527521014 0.91405833164045 118.710 > 133 137 Sn 0.24381202238934 0.17981472478986 0.41405833164045 118.710 > 137 138 Sn 0.74381202238934 0.17981472478986 0.41405833164045 118.710 > 137 139 Sn 0.24381202238934 0.67981472478986 0.41405833164045 118.710 > 137 140 Sn 0.74381202238934 0.67981472478986 0.41405833164045 118.710 > 137 141 Sn 0.25618797761066 0.42981472478986 0.08594166835955 118.710 > 141 142 Sn 0.75618797761066 0.42981472478986 0.08594166835955 118.710 > 141 143 Sn 0.25618797761066 0.92981472478986 0.08594166835955 118.710 > 141 144 Sn 0.75618797761066 0.92981472478986 0.08594166835955 118.710 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.5876142 0.0000000 -0.3293824 0.0000000 15.7769926 0.0000000 -0.3294064 0.0000000 11.6843076 -------------------------- Born effective charges -------------------------- 1 K 0.9284525 0.0829957 -0.2484807 0.2256966 0.8630535 0.2076751 0.3677917 0.1822766 0.9950475 2 K 0.9284525 -0.0829957 -0.2484807 -0.2256966 0.8630535 -0.2076751 0.3677917 -0.1822766 0.9950475 3 K 0.9284525 0.0829957 -0.2484807 0.2256966 0.8630535 0.2076751 0.3677917 0.1822766 0.9950475 4 K 0.9284525 -0.0829957 -0.2484807 -0.2256966 0.8630535 -0.2076751 0.3677917 -0.1822766 0.9950475 5 K 1.0436065 -0.0931039 0.2868992 0.1302136 1.0092282 -0.2210890 -0.3266159 0.0189913 0.8621322 6 K 1.0436065 0.0931039 0.2868992 -0.1302136 1.0092282 0.2210890 -0.3266159 -0.0189913 0.8621322 7 K 1.0436065 -0.0931039 0.2868992 0.1302136 1.0092282 -0.2210890 -0.3266159 0.0189913 0.8621322 8 K 1.0436065 0.0931039 0.2868992 -0.1302136 1.0092282 0.2210890 -0.3266159 -0.0189913 0.8621322 9 K 1.4040782 -0.0018695 0.2901788 0.0679635 0.7996170 0.1753098 0.2097392 0.2080009 1.1089440 10 K 1.4040782 0.0018695 0.2901788 -0.0679635 0.7996170 -0.1753098 0.2097392 -0.2080009 1.1089440 11 K 1.4040782 -0.0018695 0.2901788 0.0679635 0.7996170 0.1753098 0.2097392 0.2080009 1.1089440 12 K 1.4040782 0.0018695 0.2901788 -0.0679635 0.7996170 -0.1753098 0.2097392 -0.2080009 1.1089440 13 K 0.9909697 -0.1419183 0.1993967 -0.0414781 1.6658977 0.0806781 0.2404311 -0.0861526 0.9403888 14 K 0.9909697 0.1419183 0.1993967 0.0414781 1.6658977 -0.0806781 0.2404311 0.0861526 0.9403888 15 K 0.9909697 -0.1419183 0.1993967 -0.0414781 1.6658977 0.0806781 0.2404311 -0.0861526 0.9403888 16 K 0.9909697 0.1419183 0.1993967 0.0414781 1.6658977 -0.0806781 0.2404311 0.0861526 0.9403888 17 K 0.9094431 -0.0806460 -0.5019474 -0.0825192 1.2003066 0.0515675 -0.4875192 0.1153796 1.3934381 18 K 0.9094431 0.0806460 -0.5019474 0.0825192 1.2003066 -0.0515675 -0.4875192 -0.1153796 1.3934381 19 K 0.9094431 -0.0806460 -0.5019474 -0.0825192 1.2003066 0.0515675 -0.4875192 0.1153796 1.3934381 20 K 0.9094431 0.0806460 -0.5019474 0.0825192 1.2003066 -0.0515675 -0.4875192 -0.1153796 1.3934381 21 As -1.7559683 0.1176841 0.6143072 0.1784512 -2.7169170 -0.2183466 0.6027310 -0.4227147 -2.5822317 22 As -1.7559683 -0.1176841 0.6143072 -0.1784512 -2.7169170 0.2183466 0.6027310 0.4227147 -2.5822317 23 As -1.7559683 0.1176841 0.6143072 0.1784512 -2.7169170 -0.2183466 0.6027310 -0.4227147 -2.5822317 24 As -1.7559683 -0.1176841 0.6143072 -0.1784512 -2.7169170 0.2183466 0.6027310 0.4227147 -2.5822317 25 As -2.3383655 0.1615585 -0.6089162 0.2032443 -2.0045511 0.4822197 -0.9827879 0.4769588 -3.1651396 26 As -2.3383655 -0.1615585 -0.6089162 -0.2032443 -2.0045511 -0.4822197 -0.9827879 -0.4769588 -3.1651396 27 As -2.3383655 0.1615585 -0.6089162 0.2032443 -2.0045511 0.4822197 -0.9827879 0.4769588 -3.1651396 28 As -2.3383655 -0.1615585 -0.6089162 -0.2032443 -2.0045511 -0.4822197 -0.9827879 -0.4769588 -3.1651396 29 As -3.5231199 -0.6878349 -0.0766039 -0.8814259 -2.1822821 -0.2401318 0.1934502 0.0145524 -1.9010150 30 As -3.5231199 0.6878349 -0.0766039 0.8814259 -2.1822821 0.2401318 0.1934502 -0.0145524 -1.9010150 31 As -3.5231199 -0.6878349 -0.0766039 -0.8814259 -2.1822821 -0.2401318 0.1934502 0.0145524 -1.9010150 32 As -3.5231199 0.6878349 -0.0766039 0.8814259 -2.1822821 0.2401318 0.1934502 -0.0145524 -1.9010150 33 Sn 2.3409037 -0.7124483 0.0451663 -0.8489031 1.3656471 0.8951393 0.1827797 1.1122506 2.3484357 34 Sn 2.3409037 0.7124483 0.0451663 0.8489031 1.3656471 -0.8951393 0.1827797 -1.1122506 2.3484357 35 Sn 2.3409037 -0.7124483 0.0451663 -0.8489031 1.3656471 0.8951393 0.1827797 1.1122506 2.3484357 36 Sn 2.3409037 0.7124483 0.0451663 0.8489031 1.3656471 -0.8951393 0.1827797 -1.1122506 2.3484357 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 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: 0.40, Number of G-points: 293, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 40 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 0.812 ( 0.000 0.000 0.000) 0.000 1.067 ( 0.000 0.000 0.000) 0.000 1.227 ( 0.000 0.000 0.000) 0.000 1.277 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.412 ( 0.000 0.000 0.000) 0.000 1.466 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 0.000) 0.000 1.684 ( 0.000 0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.762 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.950 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.119 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.494 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.554 ( 0.000 0.000 0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.639 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 2.860 ( 0.000 0.000 0.000) 0.000 2.906 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.212 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.291 ( 0.000 0.000 0.000) 0.000 3.327 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.403 ( 0.000 0.000 0.000) 0.000 3.417 ( 0.000 0.000 0.000) 0.000 3.492 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.658 ( 0.000 0.000 0.000) 0.000 3.679 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 3.800 ( 0.000 0.000 0.000) 0.000 3.801 ( 0.000 0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.026 ( 0.000 0.000 0.000) 0.000 4.048 ( 0.000 0.000 0.000) 0.000 4.061 ( 0.000 0.000 0.000) 0.000 4.129 ( 0.000 0.000 0.000) 0.000 4.158 ( 0.000 0.000 0.000) 0.000 4.173 ( 0.000 0.000 0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 4.260 ( 0.000 0.000 0.000) 0.000 4.283 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 4.380 ( 0.000 0.000 0.000) 0.000 4.423 ( 0.000 0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.810 ( 0.000 0.000 0.000) 0.000 4.893 ( 0.000 0.000 0.000) 0.000 4.909 ( 0.000 0.000 0.000) 0.000 4.996 ( 0.000 0.000 0.000) 0.000 5.057 ( 0.000 0.000 0.000) 0.000 5.147 ( 0.000 0.000 0.000) 0.000 5.313 ( 0.000 0.000 0.000) 0.000 5.365 ( 0.000 0.000 0.000) 0.000 5.533 ( 0.000 0.000 0.000) 0.000 5.643 ( 0.000 0.000 0.000) 0.000 5.758 ( 0.000 0.000 0.000) 0.000 5.798 ( 0.000 0.000 0.000) 0.000 5.852 ( 0.000 0.000 0.000) 0.000 5.855 ( 0.000 0.000 0.000) 0.000 5.881 ( 0.000 0.000 0.000) 0.000 6.113 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( 8.686 0.000 9.200) 12.653 0.395 ( 15.254 0.000 8.194) 17.315 0.662 ( 25.808 0.000 11.030) 28.066 0.731 ( 3.490 0.000 -11.057) 11.595 1.100 ( 4.613 0.000 -8.766) 9.906 1.255 ( -0.037 0.000 3.423) 3.423 1.292 ( -2.044 0.000 1.407) 2.482 1.340 ( -7.940 0.000 -3.180) 8.553 1.379 ( 3.253 0.000 -0.621) 3.311 1.487 ( -2.307 0.000 -1.744) 2.892 1.491 ( 1.347 0.000 -1.392) 1.937 1.528 ( -2.361 0.000 1.449) 2.770 1.536 ( -2.889 0.000 3.186) 4.300 1.657 ( -1.878 0.000 8.270) 8.480 1.673 ( 0.011 0.000 -2.308) 2.308 1.756 ( 1.990 0.000 0.847) 2.162 1.803 ( -0.353 0.000 2.757) 2.780 1.825 ( -1.251 0.000 -1.325) 1.823 1.943 ( -0.883 0.000 -0.121) 0.892 1.981 ( 2.897 0.000 -2.749) 3.993 1.995 ( 0.379 0.000 -1.588) 1.633 2.044 ( -2.397 0.000 4.616) 5.201 2.093 ( 1.359 0.000 -0.187) 1.372 2.103 ( -2.649 0.000 4.893) 5.564 2.165 ( -1.604 0.000 -1.981) 2.549 2.231 ( -0.094 0.000 -1.924) 1.926 2.265 ( 0.663 0.000 -0.014) 0.663 2.281 ( -1.057 0.000 1.526) 1.857 2.325 ( 1.266 0.000 -4.662) 4.831 2.336 ( 2.763 0.000 -1.559) 3.173 2.366 ( -0.914 0.000 1.915) 2.122 2.447 ( -1.004 0.000 0.896) 1.346 2.460 ( -1.492 0.000 -2.416) 2.839 2.497 ( 0.866 0.000 -7.230) 7.282 2.537 ( -2.236 0.000 0.756) 2.361 2.559 ( 3.144 0.000 0.234) 3.152 2.566 ( -2.094 0.000 2.478) 3.244 2.650 ( -0.168 0.000 2.963) 2.968 2.657 ( 0.502 0.000 -1.197) 1.298 2.687 ( -0.070 0.000 -2.186) 2.187 2.726 ( 0.548 0.000 2.829) 2.882 2.749 ( 3.088 0.000 0.961) 3.234 2.780 ( 0.422 0.000 0.587) 0.723 2.801 ( -2.574 0.000 -5.063) 5.680 2.806 ( -0.464 0.000 -0.329) 0.569 2.891 ( 3.621 0.000 0.811) 3.711 2.920 ( 0.505 0.000 3.284) 3.323 2.933 ( -3.528 0.000 1.614) 3.880 2.971 ( 5.381 0.000 -1.713) 5.647 3.021 ( 0.187 0.000 -0.023) 0.189 3.027 ( -0.675 0.000 1.083) 1.277 3.101 ( -4.886 0.000 0.136) 4.888 3.118 ( -1.430 0.000 -3.992) 4.241 3.144 ( 0.599 0.000 -3.583) 3.632 3.166 ( 3.859 0.000 3.523) 5.226 3.217 ( -1.010 0.000 -1.603) 1.894 3.233 ( -3.545 0.000 -3.137) 4.734 3.245 ( 0.461 0.000 -2.409) 2.452 3.308 ( -0.319 0.000 4.997) 5.007 3.332 ( -0.138 0.000 -0.604) 0.620 3.353 ( -4.168 0.000 1.271) 4.358 3.383 ( 0.288 0.000 3.022) 3.036 3.389 ( 3.437 0.000 -1.790) 3.875 3.429 ( 1.200 0.000 -4.912) 5.057 3.485 ( 0.985 0.000 2.029) 2.256 3.526 ( -1.897 0.000 3.352) 3.851 3.614 ( -2.482 0.000 -4.913) 5.504 3.643 ( -0.763 0.000 -2.384) 2.503 3.650 ( 2.263 0.000 0.372) 2.293 3.695 ( 0.520 0.000 -0.313) 0.607 3.740 ( -2.001 0.000 -1.296) 2.384 3.754 ( 1.332 0.000 -6.542) 6.676 3.854 ( -0.023 0.000 5.563) 5.563 3.898 ( -3.054 0.000 0.823) 3.163 3.917 ( -2.541 0.000 6.221) 6.720 3.970 ( -2.901 0.000 5.600) 6.307 3.989 ( -0.119 0.000 -1.719) 1.724 4.044 ( 3.120 0.000 -2.192) 3.813 4.073 ( -1.457 0.000 -0.093) 1.460 4.078 ( -0.971 0.000 -0.823) 1.273 4.127 ( 2.332 0.000 -3.679) 4.356 4.157 ( -1.848 0.000 0.002) 1.848 4.181 ( -1.903 0.000 3.354) 3.856 4.259 ( 1.146 0.000 -0.341) 1.196 4.265 ( -1.590 0.000 0.778) 1.770 4.298 ( 1.907 0.000 3.001) 3.555 4.327 ( 0.991 0.000 -1.181) 1.542 4.330 ( 1.774 0.000 -1.621) 2.403 4.352 ( 0.205 0.000 -1.771) 1.783 4.422 ( -1.305 0.000 0.211) 1.322 4.440 ( -0.735 0.000 -0.176) 0.756 4.442 ( 0.109 0.000 1.152) 1.157 4.830 ( 0.587 0.000 2.355) 2.427 4.899 ( -0.810 0.000 -0.337) 0.877 4.913 ( 1.634 0.000 0.467) 1.699 4.984 ( 0.101 0.000 -1.889) 1.892 5.080 ( 2.035 0.000 0.109) 2.038 5.152 ( 0.664 0.000 -0.278) 0.720 5.318 ( -0.219 0.000 0.162) 0.273 5.376 ( -0.366 0.000 2.028) 2.060 5.526 ( -0.480 0.000 0.882) 1.004 5.682 ( 3.027 0.000 1.181) 3.249 5.796 ( 2.464 0.000 0.869) 2.613 5.820 ( -4.018 0.000 -2.670) 4.824 5.862 ( 1.275 0.000 -1.278) 1.806 5.874 ( 1.488 0.000 1.569) 2.163 6.115 ( 1.837 0.000 -2.788) 3.339 6.182 ( 2.897 0.000 -2.074) 3.563 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 11.453 0.000 8.373) 14.188 0.666 ( 9.898 0.000 0.933) 9.942 0.854 ( 14.565 0.000 -0.796) 14.587 1.036 ( 6.353 0.000 -3.612) 7.308 1.100 ( -6.380 0.000 -2.786) 6.962 1.125 ( 10.083 0.000 -2.194) 10.319 1.278 ( -8.137 0.000 -1.540) 8.282 1.347 ( 0.266 0.000 3.779) 3.788 1.380 ( -2.496 0.000 1.218) 2.778 1.454 ( 5.020 0.000 -0.844) 5.091 1.504 ( 1.903 0.000 -0.878) 2.096 1.590 ( 0.789 0.000 6.074) 6.125 1.597 ( 1.070 0.000 10.134) 10.190 1.644 ( -0.370 0.000 -2.378) 2.406 1.729 ( -4.920 0.000 -2.423) 5.485 1.735 ( 1.873 0.000 4.494) 4.868 1.766 ( -0.309 0.000 -2.106) 2.128 1.803 ( 0.663 0.000 -0.230) 0.702 1.853 ( -3.549 0.000 -1.464) 3.839 1.873 ( -7.609 0.000 -3.352) 8.315 1.972 ( -3.229 0.000 -0.358) 3.249 2.044 ( 0.646 0.000 0.140) 0.661 2.122 ( -0.958 0.000 2.549) 2.723 2.137 ( -0.643 0.000 1.216) 1.376 2.183 ( 1.084 0.000 -1.262) 1.663 2.219 ( 1.011 0.000 -1.290) 1.639 2.259 ( -0.533 0.000 0.336) 0.630 2.267 ( 2.385 0.000 -4.144) 4.781 2.330 ( 1.520 0.000 0.669) 1.661 2.342 ( -0.796 0.000 -2.595) 2.715 2.390 ( 1.809 0.000 -1.984) 2.685 2.420 ( 0.984 0.000 0.740) 1.231 2.434 ( -0.094 0.000 3.381) 3.382 2.484 ( 3.381 0.000 -3.686) 5.002 2.525 ( -0.257 0.000 2.497) 2.510 2.576 ( 0.286 0.000 -2.892) 2.906 2.597 ( 0.887 0.000 1.183) 1.479 2.617 ( -0.965 0.000 2.440) 2.624 2.666 ( -2.257 0.000 -2.196) 3.149 2.682 ( -0.372 0.000 1.107) 1.168 2.721 ( 0.390 0.000 -3.604) 3.625 2.755 ( -1.300 0.000 -0.047) 1.301 2.770 ( -1.994 0.000 2.159) 2.939 2.804 ( 1.324 0.000 0.587) 1.448 2.820 ( 1.499 0.000 2.517) 2.929 2.896 ( -1.182 0.000 1.023) 1.563 2.940 ( -1.130 0.000 1.510) 1.886 2.955 ( 1.118 0.000 -2.445) 2.689 3.021 ( -1.779 0.000 0.715) 1.917 3.021 ( -0.380 0.000 0.514) 0.639 3.032 ( 0.597 0.000 0.395) 0.716 3.051 ( 0.729 0.000 0.221) 0.762 3.075 ( 1.113 0.000 3.308) 3.490 3.143 ( 2.687 0.000 -4.528) 5.265 3.154 ( -1.055 0.000 -1.237) 1.626 3.191 ( -0.577 0.000 0.460) 0.738 3.207 ( 0.320 0.000 -3.457) 3.472 3.258 ( 1.194 0.000 0.985) 1.548 3.261 ( -4.703 0.000 -2.716) 5.431 3.300 ( -3.279 0.000 1.772) 3.727 3.308 ( -2.197 0.000 -1.339) 2.573 3.407 ( -0.822 0.000 0.282) 0.870 3.411 ( -0.679 0.000 -1.057) 1.257 3.449 ( 2.419 0.000 -2.468) 3.456 3.500 ( -1.471 0.000 0.207) 1.486 3.532 ( -0.298 0.000 -0.745) 0.802 3.549 ( 1.279 0.000 3.725) 3.939 3.600 ( -2.314 0.000 -4.617) 5.164 3.635 ( -0.998 0.000 2.847) 3.017 3.692 ( -0.200 0.000 -1.165) 1.182 3.710 ( 3.123 0.000 1.781) 3.595 3.760 ( 4.364 0.000 -4.418) 6.210 3.867 ( -3.780 0.000 4.156) 5.618 3.870 ( -2.282 0.000 1.570) 2.770 3.936 ( -1.421 0.000 2.373) 2.766 3.944 ( -1.797 0.000 -3.147) 3.624 4.011 ( -0.997 0.000 3.725) 3.856 4.016 ( -1.168 0.000 -1.301) 1.749 4.068 ( 2.605 0.000 -1.755) 3.141 4.101 ( 0.279 0.000 2.747) 2.761 4.133 ( 2.064 0.000 -1.588) 2.604 4.156 ( 1.969 0.000 0.613) 2.062 4.168 ( -2.069 0.000 0.203) 2.079 4.217 ( -2.129 0.000 -1.457) 2.580 4.250 ( -1.783 0.000 0.285) 1.805 4.320 ( -0.570 0.000 -3.025) 3.078 4.331 ( -0.122 0.000 1.551) 1.556 4.341 ( -0.761 0.000 -0.320) 0.826 4.376 ( 1.982 0.000 -0.175) 1.989 4.421 ( -0.435 0.000 0.763) 0.878 4.435 ( 1.562 0.000 1.588) 2.227 4.444 ( -0.677 0.000 0.387) 0.780 4.868 ( 0.564 0.000 2.047) 2.123 4.882 ( -0.452 0.000 -0.340) 0.566 4.950 ( 1.609 0.000 0.328) 1.642 4.969 ( 0.613 0.000 -1.647) 1.757 5.115 ( 1.390 0.000 0.059) 1.391 5.163 ( 0.645 0.000 -0.082) 0.650 5.296 ( -1.336 0.000 -0.843) 1.580 5.385 ( -1.122 0.000 1.847) 2.161 5.566 ( 2.656 0.000 2.228) 3.467 5.659 ( -4.206 0.000 -2.807) 5.057 5.815 ( -0.711 0.000 -0.458) 0.846 5.817 ( 3.961 0.000 2.025) 4.449 5.865 ( 0.855 0.000 -1.674) 1.880 5.940 ( 2.834 0.000 1.812) 3.364 6.118 ( 2.004 0.000 -3.044) 3.645 6.215 ( 1.900 0.000 -0.311) 1.926 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 0.000 0.000 0.000) 0.000 0.783 ( 0.000 0.000 0.000) 0.000 1.016 ( 0.000 0.000 0.000) 0.000 1.033 ( -0.000 0.000 0.000) 0.000 1.075 ( -0.000 0.000 0.000) 0.000 1.095 ( 0.000 0.000 -0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.390 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.568 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 -0.000) 0.000 1.784 ( -0.000 0.000 0.000) 0.000 1.789 ( 0.000 0.000 0.000) 0.000 1.796 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.829 ( -0.000 0.000 -0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.101 ( -0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.198 ( -0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 2.338 ( -0.000 0.000 -0.000) 0.000 2.342 ( 0.000 0.000 0.000) 0.000 2.472 ( 0.000 0.000 0.000) 0.000 2.482 ( -0.000 0.000 -0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.549 ( -0.000 0.000 0.000) 0.000 2.552 ( 0.000 0.000 -0.000) 0.000 2.612 ( 0.000 0.000 -0.000) 0.000 2.631 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 -0.000) 0.000 2.648 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 2.731 ( -0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 -0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 2.876 ( -0.000 0.000 -0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.991 ( 0.000 0.000 -0.000) 0.000 3.055 ( -0.000 0.000 -0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.072 ( -0.000 0.000 -0.000) 0.000 3.103 ( 0.000 0.000 -0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.199 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.264 ( -0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.273 ( -0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 3.374 ( 0.000 0.000 0.000) 0.000 3.483 ( 0.000 0.000 0.000) 0.000 3.522 ( 0.000 0.000 0.000) 0.000 3.541 ( -0.000 0.000 -0.000) 0.000 3.544 ( 0.000 0.000 0.000) 0.000 3.597 ( 0.000 0.000 0.000) 0.000 3.653 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 -0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 3.859 ( 0.000 0.000 0.000) 0.000 3.890 ( 0.000 0.000 -0.000) 0.000 3.932 ( 0.000 0.000 0.000) 0.000 3.998 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 4.100 ( 0.000 0.000 0.000) 0.000 4.119 ( 0.000 0.000 0.000) 0.000 4.155 ( 0.000 0.000 0.000) 0.000 4.163 ( 0.000 0.000 -0.000) 0.000 4.170 ( -0.000 0.000 -0.000) 0.000 4.183 ( -0.000 0.000 0.000) 0.000 4.235 ( 0.000 0.000 -0.000) 0.000 4.269 ( 0.000 0.000 0.000) 0.000 4.323 ( -0.000 0.000 0.000) 0.000 4.342 ( 0.000 0.000 0.000) 0.000 4.396 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 0.000) 0.000 4.437 ( 0.000 0.000 0.000) 0.000 4.469 ( 0.000 0.000 0.000) 0.000 4.877 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 -0.000) 0.000 4.967 ( 0.000 0.000 0.000) 0.000 4.967 ( 0.000 0.000 0.000) 0.000 5.128 ( 0.000 0.000 -0.000) 0.000 5.169 ( 0.000 0.000 0.000) 0.000 5.276 ( 0.000 0.000 0.000) 0.000 5.382 ( 0.000 0.000 0.000) 0.000 5.597 ( 0.000 0.000 0.000) 0.000 5.619 ( 0.000 0.000 0.000) 0.000 5.793 ( 0.000 0.000 0.000) 0.000 5.859 ( 0.000 0.000 0.000) 0.000 5.878 ( 0.000 0.000 0.000) 0.000 5.980 ( 0.000 0.000 -0.000) 0.000 6.119 ( 0.000 0.000 0.000) 0.000 6.232 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 9 (5/40) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 0.000 18.432 0.000) 18.432 0.430 ( 0.000 20.803 0.000) 20.803 0.507 ( 0.000 22.752 0.000) 22.752 0.810 ( 0.000 0.949 0.000) 0.949 0.991 ( 0.000 -4.712 0.000) 4.712 1.279 ( 0.000 1.697 0.000) 1.697 1.288 ( 0.000 0.404 0.000) 0.404 1.371 ( 0.000 -3.713 0.000) 3.713 1.411 ( 0.000 -1.053 0.000) 1.053 1.445 ( 0.000 -0.033 0.000) 0.033 1.496 ( 0.000 -2.511 0.000) 2.511 1.514 ( 0.000 -4.758 0.000) 4.758 1.660 ( 0.000 0.627 0.000) 0.627 1.684 ( 0.000 -1.713 0.000) 1.713 1.705 ( 0.000 0.362 0.000) 0.362 1.738 ( 0.000 -0.317 0.000) 0.317 1.749 ( 0.000 0.296 0.000) 0.296 1.803 ( 0.000 2.944 0.000) 2.944 1.871 ( 0.000 -2.745 0.000) 2.745 1.925 ( 0.000 -2.689 0.000) 2.689 1.968 ( 0.000 -3.898 0.000) 3.898 1.995 ( 0.000 -2.766 0.000) 2.766 2.080 ( 0.000 -4.285 0.000) 4.285 2.092 ( 0.000 -2.937 0.000) 2.937 2.135 ( 0.000 -6.340 0.000) 6.340 2.192 ( 0.000 1.669 0.000) 1.669 2.239 ( 0.000 -1.359 0.000) 1.359 2.270 ( 0.000 -1.365 0.000) 1.365 2.277 ( 0.000 -0.824 0.000) 0.824 2.363 ( 0.000 -0.419 0.000) 0.419 2.363 ( 0.000 0.132 0.000) 0.132 2.445 ( 0.000 -4.302 0.000) 4.302 2.453 ( 0.000 0.116 0.000) 0.116 2.514 ( 0.000 -2.993 0.000) 2.993 2.520 ( 0.000 -2.049 0.000) 2.049 2.543 ( 0.000 -1.303 0.000) 1.303 2.543 ( 0.000 -3.371 0.000) 3.371 2.629 ( 0.000 2.482 0.000) 2.482 2.659 ( 0.000 -0.139 0.000) 0.139 2.709 ( 0.000 -1.607 0.000) 1.607 2.713 ( 0.000 1.541 0.000) 1.541 2.733 ( 0.000 1.202 0.000) 1.202 2.796 ( 0.000 0.809 0.000) 0.809 2.802 ( 0.000 0.811 0.000) 0.811 2.816 ( 0.000 -1.960 0.000) 1.960 2.858 ( 0.000 3.753 0.000) 3.753 2.904 ( 0.000 0.080 0.000) 0.080 2.941 ( 0.000 1.130 0.000) 1.130 2.986 ( 0.000 -0.478 0.000) 0.478 3.020 ( 0.000 2.374 0.000) 2.374 3.046 ( 0.000 1.387 0.000) 1.387 3.084 ( 0.000 2.382 0.000) 2.382 3.104 ( 0.000 0.902 0.000) 0.902 3.136 ( 0.000 -2.436 0.000) 2.436 3.214 ( 0.000 0.564 0.000) 0.564 3.219 ( 0.000 -0.552 0.000) 0.552 3.238 ( 0.000 -2.324 0.000) 2.324 3.276 ( 0.000 1.050 0.000) 1.050 3.333 ( 0.000 1.011 0.000) 1.011 3.333 ( 0.000 2.530 0.000) 2.530 3.368 ( 0.000 4.564 0.000) 4.564 3.392 ( 0.000 4.180 0.000) 4.180 3.413 ( 0.000 -0.263 0.000) 0.263 3.417 ( 0.000 1.438 0.000) 1.438 3.487 ( 0.000 -1.175 0.000) 1.175 3.501 ( 0.000 0.128 0.000) 0.128 3.565 ( 0.000 -5.140 0.000) 5.140 3.619 ( 0.000 -0.715 0.000) 0.715 3.625 ( 0.000 -2.090 0.000) 2.090 3.688 ( 0.000 -0.257 0.000) 0.257 3.724 ( 0.000 -1.970 0.000) 1.970 3.824 ( 0.000 -1.118 0.000) 1.118 3.853 ( 0.000 3.245 0.000) 3.245 3.914 ( 0.000 4.596 0.000) 4.596 3.972 ( 0.000 -0.260 0.000) 0.260 3.980 ( 0.000 3.272 0.000) 3.272 3.996 ( 0.000 -0.620 0.000) 0.620 4.038 ( 0.000 0.736 0.000) 0.736 4.086 ( 0.000 0.652 0.000) 0.652 4.106 ( 0.000 3.411 0.000) 3.411 4.143 ( 0.000 1.489 0.000) 1.489 4.159 ( 0.000 0.600 0.000) 0.600 4.189 ( 0.000 -2.890 0.000) 2.890 4.205 ( 0.000 1.715 0.000) 1.715 4.267 ( 0.000 0.711 0.000) 0.711 4.269 ( 0.000 -1.101 0.000) 1.101 4.284 ( 0.000 -1.092 0.000) 1.092 4.333 ( 0.000 -0.277 0.000) 0.277 4.398 ( 0.000 0.812 0.000) 0.812 4.424 ( 0.000 0.063 0.000) 0.063 4.430 ( 0.000 -1.110 0.000) 1.110 4.534 ( 0.000 -1.603 0.000) 1.603 4.809 ( 0.000 0.168 0.000) 0.168 4.816 ( 0.000 -2.436 0.000) 2.436 4.970 ( 0.000 -1.471 0.000) 1.471 4.985 ( 0.000 2.284 0.000) 2.284 5.094 ( 0.000 2.460 0.000) 2.460 5.155 ( 0.000 0.680 0.000) 0.680 5.362 ( 0.000 4.172 0.000) 4.172 5.512 ( 0.000 3.159 0.000) 3.159 5.557 ( 0.000 2.357 0.000) 2.357 5.642 ( 0.000 -1.469 0.000) 1.469 5.744 ( 0.000 -0.597 0.000) 0.597 5.802 ( 0.000 0.383 0.000) 0.383 5.839 ( 0.000 -1.409 0.000) 1.409 5.852 ( 0.000 -0.102 0.000) 0.102 5.896 ( 0.000 1.208 0.000) 1.208 6.090 ( 0.000 -2.145 0.000) 2.145 ======================= Grid point 10 (6/40) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 12.978 11.126 -4.020) 17.560 0.513 ( 2.626 15.575 11.865) 19.755 0.753 ( 7.947 5.402 -4.060) 10.432 0.861 ( 12.526 10.251 3.613) 16.585 1.047 ( 6.025 -2.103 -8.456) 10.593 1.219 ( 2.173 -1.848 3.751) 4.713 1.320 ( -6.013 -2.442 -7.888) 10.215 1.360 ( 0.323 -1.093 -0.048) 1.141 1.394 ( 2.082 2.441 4.325) 5.385 1.461 ( -0.457 -0.148 -0.481) 0.680 1.479 ( 0.925 -0.330 -2.973) 3.131 1.528 ( -5.115 1.862 6.370) 8.379 1.582 ( 1.785 -1.198 3.037) 3.721 1.631 ( -2.390 2.429 -0.290) 3.420 1.648 ( -1.815 -4.462 0.287) 4.825 1.746 ( -2.620 -0.767 2.575) 3.752 1.777 ( 0.260 -1.358 2.041) 2.465 1.848 ( -1.401 0.531 -3.483) 3.792 1.915 ( 1.205 -1.914 -0.218) 2.272 1.950 ( -0.271 -2.749 -0.664) 2.841 1.988 ( 1.133 -3.011 -0.226) 3.225 2.009 ( -2.739 -0.090 0.401) 2.769 2.021 ( -1.039 -4.825 1.700) 5.220 2.066 ( -1.095 -10.224 1.715) 10.425 2.120 ( -0.063 -0.244 2.271) 2.285 2.163 ( 0.497 -0.161 2.390) 2.446 2.243 ( -1.590 -1.739 -3.076) 3.875 2.268 ( 1.057 -1.259 -0.125) 1.649 2.294 ( 1.569 -1.663 -1.169) 2.567 2.331 ( -3.068 -1.413 0.066) 3.379 2.394 ( 1.696 -0.235 0.707) 1.852 2.456 ( 2.021 -2.289 -2.344) 3.850 2.458 ( -1.799 -3.324 -5.491) 6.666 2.478 ( 0.464 0.368 0.129) 0.606 2.495 ( -2.756 -1.688 -0.134) 3.235 2.527 ( -0.489 -3.404 0.565) 3.485 2.593 ( 4.457 1.662 -0.500) 4.783 2.647 ( 1.100 0.367 1.014) 1.540 2.650 ( 0.151 -0.327 -4.131) 4.147 2.706 ( 1.365 1.751 0.988) 2.430 2.718 ( 0.786 -0.393 -0.823) 1.204 2.744 ( 1.820 -0.199 -1.406) 2.309 2.775 ( 0.001 -0.315 0.153) 0.350 2.821 ( -0.696 1.533 0.875) 1.897 2.838 ( -1.196 1.189 0.144) 1.692 2.880 ( 0.287 0.233 1.295) 1.347 2.929 ( 1.001 1.693 1.677) 2.584 2.947 ( 1.313 2.448 2.309) 3.613 2.997 ( -2.173 2.084 1.530) 3.377 3.009 ( 0.845 -1.008 -0.622) 1.455 3.058 ( 1.881 -0.560 -0.173) 1.970 3.080 ( -0.590 0.908 -2.060) 2.328 3.094 ( 0.137 -0.112 -0.473) 0.505 3.139 ( 2.657 -1.399 0.092) 3.004 3.187 ( -3.463 1.740 -1.756) 4.255 3.203 ( -1.587 -0.690 -0.491) 1.799 3.237 ( -0.961 -0.111 -0.881) 1.309 3.263 ( 0.120 1.532 -0.907) 1.785 3.320 ( -2.243 -0.414 0.500) 2.335 3.329 ( 1.213 -0.234 -0.132) 1.243 3.364 ( -2.562 0.913 0.566) 2.778 3.392 ( -0.706 3.201 2.176) 3.935 3.435 ( -1.490 0.944 -3.084) 3.552 3.450 ( 2.725 2.467 1.705) 4.052 3.454 ( -0.556 -0.215 4.583) 4.622 3.510 ( 0.281 -1.184 0.674) 1.391 3.533 ( 0.588 -3.021 -2.629) 4.048 3.629 ( 1.312 -2.114 -1.078) 2.711 3.642 ( 0.956 -0.743 0.134) 1.218 3.709 ( 0.981 -1.694 -1.190) 2.291 3.712 ( -2.015 -1.499 -0.835) 2.647 3.806 ( 0.101 1.628 -3.887) 4.215 3.836 ( -2.296 0.785 1.237) 2.724 3.912 ( -4.145 1.813 -0.057) 4.525 3.935 ( -1.052 1.050 4.115) 4.375 3.993 ( -1.354 4.530 2.170) 5.202 4.012 ( 1.922 0.806 0.425) 2.127 4.034 ( 0.762 -0.023 2.394) 2.513 4.067 ( -3.520 -1.161 -2.966) 4.747 4.084 ( -0.472 -0.085 0.494) 0.689 4.101 ( -0.831 0.817 -1.019) 1.549 4.177 ( 0.517 -0.627 -0.620) 1.022 4.185 ( -0.398 1.103 0.702) 1.366 4.225 ( -0.785 -2.197 1.434) 2.738 4.264 ( -0.475 -1.168 1.129) 1.693 4.280 ( 1.803 -0.615 0.080) 1.907 4.323 ( 1.916 1.105 0.144) 2.217 4.351 ( 1.278 1.755 -1.063) 2.418 4.387 ( 0.492 1.685 0.059) 1.756 4.423 ( -0.579 -1.231 0.146) 1.369 4.440 ( 0.421 0.136 0.167) 0.473 4.490 ( -2.274 0.931 -1.479) 2.868 4.809 ( -0.380 -1.836 1.265) 2.261 4.828 ( 1.093 -1.174 -0.133) 1.610 4.978 ( 0.636 0.483 -0.306) 0.855 5.001 ( 1.537 2.117 0.104) 2.618 5.096 ( 1.171 1.362 -0.694) 1.926 5.166 ( 0.690 0.960 -0.082) 1.185 5.355 ( -2.127 3.444 0.840) 4.134 5.432 ( -2.525 3.921 -0.600) 4.702 5.541 ( -0.796 1.528 0.380) 1.764 5.644 ( 0.933 -3.147 -0.226) 3.290 5.779 ( 2.507 0.262 0.737) 2.627 5.838 ( 0.356 -0.573 -2.389) 2.482 5.866 ( -0.101 0.575 0.796) 0.987 5.873 ( 0.559 0.606 0.760) 1.121 6.013 ( 9.238 -6.749 3.994) 12.118 6.092 ( 1.768 -2.205 -2.650) 3.874 ======================= Grid point 11 (7/40) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 12.891 10.096 1.707) 16.463 0.745 ( 6.941 6.963 8.462) 12.972 0.859 ( 9.503 2.689 -2.739) 10.249 0.997 ( 4.358 -1.897 -6.729) 8.238 1.086 ( 3.181 1.895 -1.705) 4.076 1.203 ( 1.010 2.550 -0.629) 2.814 1.264 ( -5.927 -1.780 0.310) 6.196 1.353 ( -0.030 -0.527 -0.899) 1.043 1.398 ( -4.335 1.481 -1.123) 4.717 1.476 ( 1.506 0.744 -0.281) 1.703 1.511 ( 1.180 -2.865 8.680) 9.216 1.543 ( 2.860 1.856 1.596) 3.764 1.618 ( 1.065 -0.766 3.879) 4.095 1.677 ( 2.194 2.892 -1.200) 3.823 1.682 ( -1.525 -3.163 -2.894) 4.550 1.741 ( 2.533 0.677 0.649) 2.701 1.749 ( -1.460 0.882 2.597) 3.107 1.798 ( 0.746 -1.166 -0.210) 1.400 1.858 ( -2.751 0.054 -0.309) 2.769 1.878 ( -5.358 -1.789 -1.151) 5.764 1.934 ( -2.797 -2.589 0.089) 3.813 2.005 ( 1.479 -4.964 -0.195) 5.183 2.054 ( -2.836 -6.142 -0.776) 6.809 2.071 ( -0.766 -5.615 3.722) 6.780 2.112 ( -1.516 -0.919 1.953) 2.637 2.216 ( 0.649 -0.299 -1.479) 1.642 2.235 ( -0.065 -2.076 -1.100) 2.351 2.264 ( 1.978 -1.187 0.948) 2.494 2.287 ( -0.608 -5.127 -0.008) 5.163 2.328 ( 0.357 -2.756 -1.838) 3.332 2.361 ( 1.528 -0.110 -5.625) 5.830 2.441 ( -0.858 -4.559 -1.758) 4.961 2.465 ( -0.381 0.768 2.533) 2.674 2.476 ( 3.183 1.563 0.599) 3.596 2.491 ( 2.602 1.308 0.131) 2.915 2.518 ( -0.596 -3.990 -0.094) 4.036 2.600 ( 0.268 -0.060 -2.888) 2.901 2.639 ( 1.930 2.535 -2.902) 4.309 2.687 ( 1.360 -0.599 2.078) 2.555 2.699 ( -3.831 2.348 1.717) 4.810 2.741 ( 3.156 1.708 -2.262) 4.242 2.746 ( -1.166 0.120 0.852) 1.449 2.779 ( 1.119 -0.845 -0.997) 1.720 2.792 ( 0.380 1.720 -0.664) 1.882 2.866 ( -1.620 1.558 3.669) 4.302 2.878 ( -3.301 -2.217 2.779) 4.851 2.936 ( 0.385 1.667 1.267) 2.129 2.957 ( 0.227 0.797 -2.229) 2.378 2.991 ( -0.644 0.486 -0.284) 0.855 3.032 ( 0.297 -0.097 1.282) 1.320 3.049 ( -0.043 -0.768 1.536) 1.718 3.093 ( -1.814 2.120 -1.017) 2.969 3.101 ( 0.139 -0.099 -0.868) 0.885 3.123 ( 2.527 3.561 -0.866) 4.452 3.142 ( -0.739 -1.100 -2.064) 2.453 3.202 ( -1.416 -2.201 -2.510) 3.627 3.215 ( 1.401 -0.890 -0.426) 1.714 3.250 ( -0.395 0.880 -1.422) 1.718 3.272 ( -0.390 3.448 2.671) 4.379 3.330 ( -2.605 0.865 -1.641) 3.198 3.338 ( -1.890 1.424 -0.344) 2.391 3.403 ( 0.816 -2.028 1.171) 2.480 3.408 ( -0.974 1.584 -1.250) 2.241 3.451 ( -0.858 -0.192 -0.354) 0.947 3.473 ( -2.507 0.727 0.594) 2.677 3.510 ( 0.609 0.845 1.916) 2.181 3.571 ( 2.552 1.011 1.521) 3.138 3.628 ( -1.040 -1.291 1.182) 2.036 3.659 ( 1.640 -2.247 -0.194) 2.789 3.661 ( -0.024 0.077 -2.671) 2.672 3.687 ( 0.488 -2.011 -3.426) 4.002 3.768 ( -0.221 3.085 -0.496) 3.132 3.798 ( -2.581 -3.775 1.333) 4.763 3.889 ( -1.166 1.508 0.652) 2.015 3.960 ( -0.640 1.016 2.894) 3.134 3.965 ( -2.817 -0.808 -2.190) 3.659 3.999 ( -2.586 -1.318 2.984) 4.163 4.031 ( 0.084 0.507 -3.093) 3.136 4.060 ( 1.622 -1.482 0.237) 2.209 4.080 ( 0.873 1.474 0.736) 1.865 4.108 ( 0.867 1.110 1.030) 1.745 4.171 ( -0.913 0.455 0.424) 1.105 4.193 ( 0.250 -1.967 -0.015) 1.983 4.206 ( -1.064 2.759 1.241) 3.207 4.268 ( -2.216 -0.233 0.159) 2.234 4.295 ( -0.626 -2.325 1.169) 2.677 4.346 ( 1.353 0.706 -1.615) 2.222 4.349 ( 0.963 1.949 -0.975) 2.383 4.398 ( 0.195 2.011 -0.754) 2.157 4.418 ( -0.120 -0.969 0.658) 1.178 4.440 ( -0.387 0.158 -0.100) 0.430 4.472 ( 0.777 2.143 1.030) 2.501 4.815 ( 0.116 -2.929 -0.093) 2.933 4.850 ( 0.672 -1.136 0.735) 1.511 4.990 ( 1.429 1.927 -0.554) 2.462 5.026 ( 0.704 3.141 0.239) 3.228 5.119 ( 1.415 0.459 -0.147) 1.495 5.169 ( -0.013 0.389 -0.407) 0.563 5.317 ( -1.484 2.033 -0.502) 2.567 5.398 ( -2.315 1.099 1.055) 2.771 5.566 ( 1.828 0.049 1.488) 2.358 5.625 ( -1.845 -2.788 -1.627) 3.718 5.806 ( 0.802 0.912 -1.041) 1.600 5.833 ( 1.630 0.315 0.232) 1.677 5.874 ( 0.004 1.366 -0.357) 1.412 5.935 ( 3.101 -0.847 2.356) 3.985 6.092 ( 1.634 -2.473 -3.115) 4.300 6.156 ( 3.909 -4.323 1.406) 5.995 ======================= Grid point 12 (8/40) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( -0.000 8.917 0.000) 8.917 0.857 ( 0.000 6.807 -0.000) 6.807 0.977 ( -0.003 -1.960 0.000) 1.960 0.977 ( 0.003 -3.773 -0.000) 3.773 1.108 ( -0.000 1.821 -0.000) 1.821 1.166 ( 0.000 5.568 -0.000) 5.568 1.204 ( -0.000 -2.788 -0.000) 2.788 1.319 ( 0.000 -0.130 0.000) 0.130 1.383 ( -0.000 0.116 0.000) 0.116 1.485 ( -0.000 -1.256 0.000) 1.256 1.556 ( 0.000 -3.432 -0.000) 3.432 1.580 ( 0.000 0.662 0.000) 0.662 1.650 ( 0.000 3.527 0.000) 3.527 1.650 ( -0.000 1.902 -0.000) 1.902 1.674 ( 0.000 -1.364 -0.000) 1.364 1.770 ( -0.000 -0.349 0.000) 0.349 1.776 ( 0.000 -1.293 -0.000) 1.293 1.824 ( 0.000 1.129 -0.000) 1.129 1.826 ( 0.000 1.491 0.000) 1.491 1.842 ( 0.000 0.195 0.000) 0.195 1.880 ( 0.000 -0.255 0.000) 0.255 2.008 ( -0.000 -10.856 -0.000) 10.856 2.048 ( 0.000 -4.211 0.000) 4.211 2.069 ( -0.000 -0.274 0.000) 0.274 2.101 ( 0.000 -2.939 -0.000) 2.939 2.189 ( -0.000 -5.596 0.000) 5.596 2.256 ( 0.000 -4.360 -0.000) 4.360 2.281 ( -0.000 -3.086 -0.000) 3.086 2.293 ( 0.000 1.445 0.000) 1.445 2.326 ( -0.000 -1.487 0.000) 1.487 2.327 ( 0.000 -0.700 -0.000) 0.700 2.406 ( 0.000 -5.188 0.000) 5.188 2.454 ( -0.000 -4.950 -0.000) 4.950 2.518 ( 0.000 2.366 0.000) 2.366 2.529 ( -0.000 -2.454 0.000) 2.454 2.564 ( 0.000 4.549 0.000) 4.549 2.585 ( 0.000 -0.681 0.000) 0.681 2.643 ( 0.000 2.600 -0.000) 2.600 2.668 ( 0.000 3.046 0.000) 3.046 2.727 ( 0.000 2.660 0.000) 2.660 2.742 ( -0.000 1.177 -0.000) 1.177 2.752 ( 0.000 -0.415 0.000) 0.415 2.776 ( -0.000 -1.056 -0.000) 1.056 2.820 ( -0.000 2.191 0.000) 2.191 2.829 ( 0.000 -3.378 -0.000) 3.378 2.891 ( 0.000 0.316 0.000) 0.316 2.897 ( 0.000 3.546 -0.000) 3.546 2.953 ( 0.000 1.534 -0.000) 1.534 2.985 ( 0.000 -1.741 -0.000) 1.741 3.059 ( -0.000 0.427 -0.000) 0.427 3.063 ( 0.000 -1.749 0.000) 1.749 3.078 ( 0.000 -1.163 -0.000) 1.163 3.099 ( 0.000 1.797 -0.000) 1.797 3.109 ( -0.000 -2.687 -0.000) 2.687 3.126 ( 0.000 4.465 0.000) 4.465 3.161 ( 0.000 -2.004 0.000) 2.004 3.237 ( 0.000 2.227 0.000) 2.227 3.245 ( -0.000 2.520 0.000) 2.520 3.273 ( 0.000 0.542 0.000) 0.542 3.289 ( 0.000 0.993 -0.000) 0.993 3.292 ( 0.000 0.304 0.000) 0.304 3.373 ( -0.000 -0.165 0.000) 0.165 3.404 ( 0.000 5.990 0.000) 5.990 3.449 ( 0.000 -3.037 0.000) 3.037 3.513 ( -0.000 1.905 0.000) 1.905 3.542 ( 0.000 1.450 0.000) 1.450 3.579 ( -0.000 -0.253 -0.000) 0.253 3.616 ( 0.000 -3.456 -0.000) 3.456 3.633 ( -0.000 2.396 0.000) 2.396 3.681 ( 0.000 0.555 -0.000) 0.555 3.706 ( -0.000 -3.925 -0.000) 3.925 3.756 ( 0.000 -5.471 0.000) 5.471 3.774 ( 0.000 -1.003 0.000) 1.003 3.899 ( -0.000 3.097 -0.000) 3.097 3.913 ( 0.000 -0.754 0.000) 0.754 3.950 ( -0.000 0.792 0.000) 0.792 4.000 ( -0.000 1.022 0.000) 1.022 4.017 ( 0.000 -2.271 -0.000) 2.271 4.086 ( 0.000 -3.719 0.000) 3.719 4.100 ( 0.000 1.831 0.000) 1.831 4.113 ( -0.000 1.418 -0.000) 1.418 4.153 ( 0.000 -2.452 0.000) 2.452 4.206 ( 0.000 2.891 -0.000) 2.891 4.213 ( -0.000 2.185 0.000) 2.185 4.251 ( 0.000 1.196 -0.000) 1.196 4.260 ( 0.000 -1.677 0.000) 1.677 4.346 ( 0.000 2.146 0.000) 2.146 4.360 ( 0.000 0.763 0.000) 0.763 4.400 ( 0.000 0.630 -0.000) 0.630 4.421 ( -0.000 -0.703 0.000) 0.703 4.434 ( -0.000 0.334 -0.000) 0.334 4.492 ( 0.000 1.643 0.000) 1.643 4.815 ( 0.000 -3.151 0.000) 3.151 4.860 ( 0.000 -1.386 -0.000) 1.386 5.008 ( 0.000 2.594 0.000) 2.594 5.029 ( 0.000 3.229 0.000) 3.229 5.132 ( 0.000 0.494 -0.000) 0.494 5.164 ( 0.000 -0.374 0.000) 0.374 5.302 ( 0.000 2.222 0.000) 2.222 5.379 ( 0.000 -0.333 0.000) 0.333 5.588 ( 0.000 -0.875 0.000) 0.875 5.603 ( 0.000 -1.291 0.000) 1.291 5.805 ( 0.000 0.892 0.000) 0.892 5.852 ( 0.000 -0.507 0.000) 0.507 5.873 ( 0.000 1.447 0.000) 1.447 5.986 ( 0.000 -0.347 -0.000) 0.347 6.086 ( -0.000 -3.020 0.000) 3.020 6.198 ( 0.000 -2.996 0.000) 2.996 ======================= Grid point 18 (9/40) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 0.000 13.443 0.000) 13.443 0.758 ( 0.000 4.399 0.000) 4.399 0.820 ( 0.000 17.492 0.000) 17.492 0.949 ( 0.000 1.892 0.000) 1.892 0.980 ( 0.000 11.860 0.000) 11.860 1.215 ( 0.000 -7.012 0.000) 7.012 1.219 ( 0.000 -6.184 0.000) 6.184 1.260 ( 0.000 -5.211 0.000) 5.211 1.337 ( 0.000 -5.084 0.000) 5.084 1.417 ( 0.000 -4.360 0.000) 4.360 1.483 ( 0.000 1.026 0.000) 1.026 1.558 ( 0.000 4.933 0.000) 4.933 1.601 ( 0.000 -3.708 0.000) 3.708 1.675 ( 0.000 -1.204 0.000) 1.204 1.687 ( 0.000 0.924 0.000) 0.924 1.729 ( 0.000 -4.515 0.000) 4.515 1.770 ( 0.000 4.418 0.000) 4.418 1.824 ( 0.000 -2.339 0.000) 2.339 1.868 ( 0.000 1.619 0.000) 1.619 1.877 ( 0.000 3.514 0.000) 3.514 1.888 ( 0.000 -0.089 0.000) 0.089 2.005 ( 0.000 -6.979 0.000) 6.979 2.006 ( 0.000 1.134 0.000) 1.134 2.025 ( 0.000 -3.585 0.000) 3.585 2.039 ( 0.000 0.590 0.000) 0.590 2.202 ( 0.000 -3.926 0.000) 3.926 2.203 ( 0.000 -3.680 0.000) 3.680 2.231 ( 0.000 -3.302 0.000) 3.302 2.245 ( 0.000 0.641 0.000) 0.641 2.323 ( 0.000 -3.617 0.000) 3.617 2.348 ( 0.000 -1.223 0.000) 1.223 2.377 ( 0.000 -1.995 0.000) 1.995 2.398 ( 0.000 -2.099 0.000) 2.099 2.459 ( 0.000 -2.591 0.000) 2.591 2.469 ( 0.000 -0.072 0.000) 0.072 2.481 ( 0.000 -2.891 0.000) 2.891 2.554 ( 0.000 0.512 0.000) 0.512 2.636 ( 0.000 -2.664 0.000) 2.664 2.655 ( 0.000 -0.729 0.000) 0.729 2.672 ( 0.000 -1.738 0.000) 1.738 2.721 ( 0.000 0.271 0.000) 0.271 2.737 ( 0.000 0.214 0.000) 0.214 2.807 ( 0.000 1.753 0.000) 1.753 2.824 ( 0.000 0.799 0.000) 0.799 2.857 ( 0.000 4.012 0.000) 4.012 2.890 ( 0.000 -0.658 0.000) 0.658 2.915 ( 0.000 1.159 0.000) 1.159 3.003 ( 0.000 0.705 0.000) 0.705 3.015 ( 0.000 2.941 0.000) 2.941 3.037 ( 0.000 -3.200 0.000) 3.200 3.079 ( 0.000 3.817 0.000) 3.817 3.090 ( 0.000 2.834 0.000) 2.834 3.120 ( 0.000 0.763 0.000) 0.763 3.141 ( 0.000 2.224 0.000) 2.224 3.186 ( 0.000 -1.795 0.000) 1.795 3.195 ( 0.000 -2.976 0.000) 2.976 3.244 ( 0.000 1.646 0.000) 1.646 3.298 ( 0.000 0.864 0.000) 0.864 3.353 ( 0.000 -2.184 0.000) 2.184 3.354 ( 0.000 1.333 0.000) 1.333 3.410 ( 0.000 1.744 0.000) 1.744 3.424 ( 0.000 1.523 0.000) 1.523 3.429 ( 0.000 -0.416 0.000) 0.416 3.437 ( 0.000 -1.178 0.000) 1.178 3.496 ( 0.000 2.338 0.000) 2.338 3.519 ( 0.000 -0.324 0.000) 0.324 3.522 ( 0.000 2.223 0.000) 2.223 3.588 ( 0.000 -2.260 0.000) 2.260 3.635 ( 0.000 1.970 0.000) 1.970 3.664 ( 0.000 -0.601 0.000) 0.601 3.695 ( 0.000 -1.117 0.000) 1.117 3.767 ( 0.000 -3.483 0.000) 3.483 3.919 ( 0.000 3.140 0.000) 3.140 3.959 ( 0.000 0.643 0.000) 0.643 3.993 ( 0.000 -0.606 0.000) 0.606 4.017 ( 0.000 3.219 0.000) 3.219 4.021 ( 0.000 -1.931 0.000) 1.931 4.063 ( 0.000 -1.920 0.000) 1.920 4.068 ( 0.000 2.970 0.000) 2.970 4.133 ( 0.000 1.886 0.000) 1.886 4.171 ( 0.000 -1.646 0.000) 1.646 4.179 ( 0.000 1.042 0.000) 1.042 4.184 ( 0.000 0.928 0.000) 0.928 4.207 ( 0.000 0.931 0.000) 0.931 4.257 ( 0.000 0.959 0.000) 0.959 4.263 ( 0.000 -0.609 0.000) 0.609 4.322 ( 0.000 4.150 0.000) 4.150 4.353 ( 0.000 2.278 0.000) 2.278 4.367 ( 0.000 -2.777 0.000) 2.777 4.413 ( 0.000 -1.508 0.000) 1.508 4.431 ( 0.000 0.031 0.000) 0.031 4.480 ( 0.000 -3.392 0.000) 3.392 4.799 ( 0.000 0.270 0.000) 0.270 4.816 ( 0.000 0.200 0.000) 0.200 4.956 ( 0.000 0.214 0.000) 0.214 4.998 ( 0.000 -0.550 0.000) 0.550 5.139 ( 0.000 1.960 0.000) 1.960 5.168 ( 0.000 0.441 0.000) 0.441 5.446 ( 0.000 3.821 0.000) 3.821 5.584 ( 0.000 2.035 0.000) 2.035 5.591 ( 0.000 -1.879 0.000) 1.879 5.614 ( 0.000 2.576 0.000) 2.576 5.751 ( 0.000 1.075 0.000) 1.075 5.799 ( 0.000 -1.129 0.000) 1.129 5.822 ( 0.000 0.376 0.000) 0.376 5.847 ( 0.000 -0.419 0.000) 0.419 5.928 ( 0.000 2.058 0.000) 2.058 6.037 ( 0.000 -2.890 0.000) 2.890 ======================= Grid point 19 (10/40) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 4.104 12.460 -3.795) 13.657 0.850 ( 3.105 13.502 1.990) 13.997 0.860 ( 7.085 6.980 2.125) 10.170 0.965 ( 4.439 2.668 -1.508) 5.395 1.092 ( 2.637 1.023 -4.634) 5.429 1.187 ( 4.118 -2.679 1.603) 5.168 1.236 ( 0.378 -4.960 -5.276) 7.252 1.278 ( 2.516 -1.757 3.557) 4.698 1.406 ( -0.641 -4.812 6.856) 8.400 1.432 ( 2.592 -2.168 -2.994) 4.515 1.500 ( -0.715 0.880 -0.481) 1.232 1.540 ( 2.247 -0.151 1.259) 2.580 1.559 ( -4.224 0.456 1.661) 4.562 1.610 ( -5.920 3.379 3.677) 7.745 1.694 ( 4.088 0.024 -1.879) 4.499 1.709 ( -3.081 -2.052 0.324) 3.716 1.785 ( 0.788 -3.566 2.221) 4.274 1.839 ( -1.757 -2.818 -0.334) 3.338 1.863 ( -1.633 1.997 -0.626) 2.655 1.866 ( 0.648 -0.576 -0.743) 1.142 1.906 ( 0.423 0.283 -0.970) 1.095 1.961 ( -4.395 -1.588 -0.927) 4.764 1.998 ( -0.342 -0.914 -1.450) 1.748 2.011 ( -1.026 -0.042 1.488) 1.808 2.100 ( 4.274 -0.181 1.017) 4.397 2.147 ( -2.242 -2.714 3.560) 5.007 2.196 ( -3.001 -3.871 2.707) 5.596 2.236 ( -0.556 -3.333 0.645) 3.440 2.248 ( -0.706 -0.769 0.118) 1.051 2.303 ( -3.989 -2.023 -0.091) 4.473 2.330 ( -1.583 -3.302 0.591) 3.709 2.342 ( 1.326 -4.947 -3.096) 5.985 2.413 ( 2.626 -1.495 -0.888) 3.150 2.470 ( 1.397 -1.744 -0.417) 2.273 2.477 ( 0.070 -0.012 -0.777) 0.780 2.510 ( 2.823 0.981 -2.925) 4.182 2.586 ( 1.510 -2.316 -0.889) 2.904 2.611 ( -0.005 -1.778 -0.251) 1.796 2.671 ( 3.022 0.256 -1.546) 3.404 2.699 ( 3.252 -1.161 -0.435) 3.480 2.741 ( 1.119 0.999 0.172) 1.510 2.749 ( 2.604 1.281 -4.235) 5.133 2.790 ( 0.059 0.324 0.229) 0.401 2.825 ( -0.259 -1.433 1.964) 2.446 2.867 ( 0.591 3.672 0.861) 3.817 2.909 ( -0.362 2.258 1.128) 2.550 2.973 ( 0.623 1.501 1.233) 2.040 2.996 ( -0.409 0.834 -0.390) 1.007 3.013 ( -1.401 -0.292 -2.913) 3.245 3.025 ( 0.207 0.072 1.976) 1.988 3.044 ( -0.806 1.372 1.943) 2.512 3.083 ( -0.348 0.906 -1.271) 1.599 3.121 ( -0.771 1.719 0.535) 1.958 3.158 ( -0.467 2.171 1.544) 2.705 3.179 ( -0.748 -0.139 -0.948) 1.215 3.186 ( 1.745 -1.061 0.891) 2.228 3.236 ( -0.311 -1.540 -4.031) 4.326 3.250 ( -4.002 -4.303 1.280) 6.014 3.321 ( 2.183 2.614 -3.323) 4.758 3.361 ( -1.252 2.982 0.603) 3.290 3.387 ( -1.566 1.671 -0.796) 2.425 3.401 ( -2.413 0.994 1.626) 3.075 3.464 ( -1.309 0.300 3.565) 3.809 3.474 ( 1.416 -1.771 -0.029) 2.267 3.488 ( 0.111 1.188 0.420) 1.265 3.507 ( 0.316 1.590 1.791) 2.416 3.544 ( 1.615 0.876 -1.422) 2.323 3.564 ( -0.865 -1.938 -0.949) 2.325 3.621 ( -0.926 -0.695 -0.737) 1.372 3.673 ( 0.785 -0.384 -0.188) 0.894 3.688 ( -0.143 -0.716 -1.626) 1.783 3.786 ( 0.176 -2.840 0.485) 2.886 3.888 ( -3.996 2.929 2.112) 5.386 3.944 ( -1.367 0.452 -1.467) 2.055 3.963 ( -2.574 1.427 -0.387) 2.969 3.988 ( -3.211 -3.286 -2.119) 5.059 4.018 ( 1.066 -0.351 -0.195) 1.140 4.062 ( 0.215 1.079 0.354) 1.156 4.084 ( -1.119 0.196 0.171) 1.148 4.114 ( -2.626 5.686 1.510) 6.443 4.139 ( -0.112 1.546 1.436) 2.113 4.174 ( -1.523 1.430 0.612) 2.177 4.191 ( -0.810 -1.638 1.217) 2.195 4.209 ( 1.051 0.856 0.263) 1.381 4.229 ( -0.339 -1.138 -0.677) 1.367 4.282 ( 1.915 -0.069 0.443) 1.967 4.319 ( -2.126 0.351 0.765) 2.286 4.369 ( 0.212 -2.708 1.080) 2.923 4.401 ( 0.961 0.196 -0.463) 1.084 4.419 ( 1.284 1.139 0.622) 1.825 4.438 ( 1.920 -0.430 -1.077) 2.243 4.479 ( 0.600 -0.522 -1.103) 1.359 4.796 ( -0.238 0.496 0.125) 0.564 4.822 ( 0.412 -0.098 0.334) 0.539 4.983 ( 1.951 0.531 0.544) 2.094 5.020 ( 1.787 -0.207 0.574) 1.888 5.129 ( 0.438 1.870 -1.268) 2.301 5.176 ( 0.540 -0.038 -0.413) 0.681 5.426 ( -3.071 3.111 0.345) 4.384 5.495 ( -4.861 1.453 -1.598) 5.319 5.577 ( -0.974 1.327 -0.306) 1.675 5.593 ( -0.800 -0.860 0.060) 1.176 5.799 ( 3.398 1.239 0.471) 3.648 5.825 ( 2.416 -0.354 -0.462) 2.486 5.863 ( 0.393 0.231 1.390) 1.463 5.900 ( 1.347 0.622 -0.505) 1.567 5.948 ( 5.389 -0.507 2.741) 6.067 6.037 ( 1.338 -3.027 -2.264) 4.009 ======================= Grid point 20 (11/40) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 9.465 6.385 0.883) 11.452 0.950 ( 2.671 8.877 0.068) 9.270 0.972 ( 1.895 8.589 4.428) 9.847 1.039 ( 8.309 6.455 -3.582) 11.115 1.088 ( -0.973 -3.531 -4.060) 5.467 1.216 ( 1.392 -1.179 0.682) 1.948 1.245 ( 0.957 1.021 0.004) 1.399 1.325 ( 0.303 -1.432 1.246) 1.922 1.400 ( -2.815 -2.172 -0.776) 3.640 1.437 ( 3.819 -3.139 3.420) 6.011 1.487 ( 3.795 -2.241 -0.300) 4.417 1.547 ( -5.276 1.733 0.845) 5.618 1.572 ( -2.801 -3.253 -0.612) 4.337 1.664 ( 4.515 -2.691 2.031) 5.635 1.692 ( 3.292 0.379 0.562) 3.361 1.736 ( 0.208 1.002 -3.580) 3.723 1.793 ( -0.311 -2.434 -1.125) 2.699 1.806 ( -1.093 -0.158 1.894) 2.192 1.822 ( -1.809 -2.323 2.456) 3.834 1.868 ( 0.466 4.192 -1.677) 4.539 1.886 ( 0.408 0.627 0.186) 0.771 1.905 ( -3.317 -5.120 3.312) 6.941 1.948 ( -2.175 -2.143 -1.160) 3.266 2.006 ( -2.386 -0.970 2.381) 3.508 2.088 ( -2.329 -1.840 -0.421) 2.998 2.160 ( -4.404 -4.217 -2.603) 6.630 2.177 ( -3.499 -3.197 3.765) 6.054 2.217 ( -2.566 -4.161 2.057) 5.304 2.245 ( -1.011 -2.662 0.610) 2.912 2.265 ( 4.435 0.168 -0.229) 4.444 2.303 ( -0.694 -3.946 -1.173) 4.175 2.366 ( 3.222 -1.699 -4.001) 5.410 2.462 ( 2.142 -0.403 -0.712) 2.293 2.472 ( 0.739 -0.633 -2.165) 2.374 2.497 ( 2.344 1.424 3.001) 4.065 2.559 ( 4.975 2.583 0.807) 5.663 2.578 ( -0.472 -1.400 -1.230) 1.922 2.638 ( 3.159 -2.416 0.867) 4.070 2.698 ( 1.916 -0.124 -2.216) 2.932 2.730 ( 0.969 -0.489 -3.396) 3.566 2.734 ( 1.659 2.604 -3.026) 4.323 2.783 ( 1.197 1.715 -0.012) 2.091 2.805 ( -1.524 2.304 0.961) 2.925 2.843 ( 1.739 1.540 0.475) 2.371 2.866 ( -1.041 1.810 0.095) 2.090 2.896 ( -3.467 2.186 3.549) 5.422 2.958 ( 0.519 0.783 -0.143) 0.950 2.960 ( -0.671 0.273 -1.194) 1.397 3.005 ( -1.812 -0.388 0.780) 2.010 3.039 ( -1.668 -0.216 0.874) 1.896 3.047 ( 0.706 0.036 0.839) 1.097 3.075 ( -1.926 -1.911 -1.769) 3.239 3.106 ( 1.884 -1.848 2.081) 3.361 3.136 ( -0.084 -0.424 -1.167) 1.245 3.175 ( -1.797 2.235 -0.046) 2.868 3.183 ( 0.897 2.087 -0.237) 2.284 3.212 ( 1.633 -1.961 -2.655) 3.682 3.253 ( 1.136 1.787 -1.405) 2.541 3.331 ( -1.933 0.786 -0.907) 2.275 3.344 ( -3.306 2.157 1.507) 4.226 3.360 ( 0.970 0.536 -0.550) 1.237 3.373 ( -1.745 0.929 0.874) 2.161 3.440 ( -1.155 0.233 2.607) 2.861 3.483 ( -2.253 1.329 -0.371) 2.642 3.514 ( 0.488 -1.318 -0.222) 1.423 3.528 ( 1.667 -3.076 -1.071) 3.659 3.536 ( -0.194 2.728 1.345) 3.048 3.569 ( -0.519 -1.028 -1.317) 1.749 3.607 ( 1.679 -2.338 1.175) 3.109 3.658 ( 0.157 -0.204 0.358) 0.441 3.680 ( 0.620 0.645 -2.455) 2.613 3.753 ( -2.923 -0.749 0.523) 3.062 3.852 ( -5.875 2.723 1.582) 6.666 3.881 ( -1.235 -2.632 0.005) 2.907 3.912 ( -0.464 -2.730 -1.609) 3.203 3.923 ( -0.738 -1.469 -1.821) 2.453 4.025 ( -2.500 0.846 1.130) 2.871 4.028 ( -0.705 1.239 -0.732) 1.603 4.087 ( 0.583 1.416 -0.842) 1.747 4.119 ( 0.376 2.678 0.508) 2.751 4.138 ( -0.642 0.868 -1.082) 1.529 4.170 ( -1.191 0.308 -0.163) 1.241 4.191 ( 0.989 0.513 2.596) 2.825 4.214 ( -0.778 -1.876 1.454) 2.498 4.248 ( 0.673 0.591 2.296) 2.464 4.302 ( -1.094 0.760 1.722) 2.177 4.321 ( 0.851 -1.027 0.936) 1.630 4.379 ( 0.392 -1.446 -0.165) 1.508 4.418 ( 1.270 1.897 -1.255) 2.605 4.424 ( -0.218 0.460 -0.606) 0.791 4.438 ( 0.266 0.079 -1.026) 1.063 4.497 ( 1.105 0.106 0.151) 1.120 4.793 ( -0.119 0.517 -0.329) 0.625 4.834 ( 0.328 -0.646 0.400) 0.828 5.021 ( 1.956 1.277 0.008) 2.336 5.057 ( 1.163 0.181 0.476) 1.270 5.136 ( 1.104 1.175 -0.514) 1.692 5.170 ( -0.221 -0.237 -0.860) 0.919 5.362 ( -2.577 2.014 -0.316) 3.286 5.411 ( -3.800 -0.215 -0.071) 3.807 5.573 ( 0.287 0.610 0.285) 0.731 5.584 ( -0.170 -0.806 -0.455) 0.941 5.835 ( 1.138 0.912 -0.375) 1.506 5.855 ( 0.437 2.748 -1.227) 3.041 5.901 ( 1.718 -1.112 1.295) 2.422 5.923 ( 2.282 1.818 1.660) 3.356 6.032 ( 1.051 -2.905 -2.857) 4.208 6.077 ( 4.233 -3.454 1.985) 5.813 ======================= Grid point 21 (12/40) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -0.000 -0.832 0.000) 0.832 0.962 ( 0.000 -0.125 0.000) 0.125 1.021 ( -0.001 7.882 0.000) 7.882 1.024 ( 0.001 8.945 -0.000) 8.945 1.138 ( -0.000 3.635 -0.000) 3.635 1.227 ( -0.002 4.165 0.002) 4.165 1.227 ( 0.002 -2.141 -0.002) 2.141 1.328 ( 0.000 2.433 0.000) 2.433 1.395 ( -0.000 0.600 0.000) 0.600 1.474 ( 0.000 -6.290 -0.000) 6.290 1.485 ( -0.000 2.522 0.000) 2.522 1.571 ( 0.000 -1.479 0.000) 1.479 1.607 ( -0.000 -3.462 -0.000) 3.462 1.677 ( -0.000 -2.274 0.000) 2.274 1.691 ( 0.000 0.904 -0.000) 0.904 1.739 ( 0.000 -1.806 -0.000) 1.806 1.759 ( -0.000 -2.056 0.000) 2.056 1.801 ( 0.000 -3.359 0.000) 3.359 1.826 ( 0.000 0.196 0.000) 0.196 1.853 ( 0.000 -2.262 -0.000) 2.262 1.870 ( -0.000 3.601 0.000) 3.601 1.919 ( 0.000 1.806 -0.000) 1.806 1.956 ( -0.000 -3.981 0.000) 3.981 2.020 ( 0.000 -3.924 0.000) 3.924 2.042 ( -0.000 -1.648 -0.000) 1.648 2.058 ( -0.000 -6.622 0.000) 6.622 2.154 ( 0.000 -4.554 0.000) 4.554 2.215 ( -0.000 -3.902 0.000) 3.902 2.247 ( 0.000 -4.237 0.000) 4.237 2.265 ( -0.000 -2.899 -0.000) 2.899 2.331 ( 0.000 1.686 -0.000) 1.686 2.389 ( -0.000 0.765 0.000) 0.765 2.418 ( 0.000 0.294 -0.000) 0.294 2.498 ( 0.000 -1.551 0.000) 1.551 2.555 ( 0.000 0.967 -0.000) 0.967 2.564 ( 0.000 -0.357 0.000) 0.357 2.655 ( 0.000 3.102 -0.000) 3.102 2.672 ( 0.000 0.148 0.000) 0.148 2.685 ( -0.000 0.704 -0.000) 0.704 2.731 ( -0.000 -0.520 0.000) 0.520 2.735 ( 0.000 -0.685 -0.000) 0.685 2.769 ( 0.000 0.346 0.000) 0.346 2.807 ( 0.000 4.102 -0.000) 4.102 2.844 ( 0.000 1.201 0.000) 1.201 2.845 ( -0.000 2.349 -0.000) 2.349 2.897 ( -0.000 0.281 0.000) 0.281 2.952 ( 0.000 -0.804 0.000) 0.804 2.954 ( -0.000 -1.288 0.000) 1.288 2.989 ( 0.000 2.805 -0.000) 2.805 3.026 ( -0.000 -2.370 0.000) 2.370 3.074 ( 0.000 0.152 0.000) 0.152 3.088 ( -0.000 3.613 -0.000) 3.613 3.108 ( 0.000 2.714 -0.000) 2.714 3.126 ( -0.000 0.061 -0.000) 0.061 3.150 ( -0.000 1.728 -0.000) 1.728 3.193 ( 0.000 1.415 0.000) 1.415 3.248 ( 0.000 -1.961 0.000) 1.961 3.260 ( -0.000 -0.291 -0.000) 0.291 3.280 ( 0.000 1.489 0.000) 1.489 3.296 ( 0.000 0.291 -0.000) 0.291 3.302 ( -0.000 1.101 0.000) 1.101 3.363 ( -0.000 -0.418 0.000) 0.418 3.443 ( 0.000 1.585 0.000) 1.585 3.504 ( -0.000 -6.391 -0.000) 6.391 3.519 ( 0.000 -4.971 0.000) 4.971 3.537 ( 0.000 -0.450 0.000) 0.450 3.547 ( -0.000 4.909 0.000) 4.909 3.553 ( 0.000 0.564 -0.000) 0.564 3.640 ( 0.000 -2.413 0.000) 2.413 3.657 ( 0.000 0.492 0.000) 0.492 3.698 ( -0.000 0.286 0.000) 0.286 3.708 ( 0.000 0.436 -0.000) 0.436 3.780 ( 0.000 2.806 0.000) 2.806 3.870 ( 0.000 -1.927 0.000) 1.927 3.902 ( 0.000 -2.006 -0.000) 2.006 3.931 ( 0.000 -5.336 0.000) 5.336 3.996 ( -0.000 1.271 -0.000) 1.271 4.028 ( 0.000 1.777 0.000) 1.777 4.057 ( 0.000 -0.537 0.000) 0.537 4.128 ( 0.000 -0.354 -0.000) 0.354 4.135 ( 0.000 3.173 0.000) 3.173 4.153 ( -0.000 1.882 0.000) 1.882 4.185 ( 0.000 -2.474 0.000) 2.474 4.271 ( 0.000 1.580 0.000) 1.580 4.276 ( 0.000 2.830 0.000) 2.830 4.285 ( -0.000 1.922 -0.000) 1.922 4.329 ( 0.000 -3.371 -0.000) 3.371 4.379 ( 0.000 -0.069 0.000) 0.069 4.411 ( -0.000 0.921 0.000) 0.921 4.417 ( -0.000 0.916 -0.000) 0.916 4.445 ( -0.000 0.344 -0.000) 0.344 4.508 ( 0.000 -0.481 -0.000) 0.481 4.788 ( 0.000 0.478 0.000) 0.478 4.840 ( 0.000 -0.936 0.000) 0.936 5.046 ( 0.000 1.228 -0.000) 1.228 5.066 ( -0.000 0.549 0.000) 0.549 5.146 ( 0.000 0.783 0.000) 0.783 5.160 ( -0.000 0.023 0.000) 0.023 5.342 ( -0.000 1.354 0.000) 1.354 5.368 ( 0.000 -0.632 -0.000) 0.632 5.575 ( 0.000 -0.156 -0.000) 0.156 5.583 ( 0.000 -0.455 0.000) 0.455 5.844 ( 0.000 2.890 0.000) 2.890 5.851 ( 0.000 0.564 0.000) 0.564 5.917 ( -0.000 0.792 -0.000) 0.792 5.979 ( 0.000 1.484 -0.000) 1.484 6.013 ( -0.000 -3.919 0.000) 3.919 6.128 ( 0.000 -3.823 -0.000) 3.823 ======================= Grid point 27 (13/40) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 0.000 -1.475 0.000) 1.475 0.835 ( 0.000 1.475 0.000) 1.475 1.075 ( 0.000 -0.382 0.000) 0.382 1.075 ( 0.000 0.382 0.000) 0.382 1.087 ( 0.000 -9.305 0.000) 9.305 1.087 ( 0.000 9.305 0.000) 9.305 1.119 ( 0.000 -5.964 0.000) 5.964 1.119 ( 0.000 5.964 0.000) 5.964 1.315 ( 0.000 -4.301 0.000) 4.301 1.315 ( 0.000 4.301 0.000) 4.301 1.518 ( 0.000 -1.508 0.000) 1.508 1.518 ( 0.000 1.508 0.000) 1.508 1.636 ( 0.000 -0.300 0.000) 0.300 1.636 ( 0.000 0.300 0.000) 0.300 1.740 ( 0.000 -5.314 0.000) 5.314 1.740 ( 0.000 5.314 0.000) 5.314 1.801 ( 0.000 -9.761 0.000) 9.761 1.801 ( 0.000 9.761 0.000) 9.761 1.864 ( 0.000 -1.277 0.000) 1.277 1.864 ( 0.000 1.277 0.000) 1.277 1.965 ( 0.000 -4.808 0.000) 4.808 1.965 ( 0.000 4.808 0.000) 4.808 1.982 ( 0.000 -2.135 0.000) 2.135 1.982 ( 0.000 2.135 0.000) 2.135 2.108 ( 0.000 -4.235 0.000) 4.235 2.108 ( 0.000 4.235 0.000) 4.235 2.148 ( 0.000 -3.173 0.000) 3.173 2.148 ( 0.000 3.173 0.000) 3.173 2.268 ( 0.000 -1.815 0.000) 1.815 2.268 ( 0.000 1.815 0.000) 1.815 2.337 ( 0.000 -1.480 0.000) 1.480 2.337 ( 0.000 1.480 0.000) 1.480 2.419 ( 0.000 -1.793 0.000) 1.793 2.419 ( 0.000 1.793 0.000) 1.793 2.459 ( 0.000 -0.522 0.000) 0.522 2.459 ( 0.000 0.522 0.000) 0.522 2.577 ( 0.000 -2.294 0.000) 2.294 2.577 ( 0.000 2.294 0.000) 2.294 2.645 ( 0.000 -0.561 0.000) 0.561 2.645 ( 0.000 0.561 0.000) 0.561 2.739 ( 0.000 -0.595 0.000) 0.595 2.739 ( 0.000 0.595 0.000) 0.595 2.816 ( 0.000 -0.490 0.000) 0.490 2.816 ( 0.000 0.490 0.000) 0.490 2.903 ( 0.000 -1.954 0.000) 1.954 2.903 ( 0.000 1.954 0.000) 1.954 2.958 ( 0.000 -3.753 0.000) 3.753 2.958 ( 0.000 3.753 0.000) 3.753 3.035 ( 0.000 -1.353 0.000) 1.353 3.035 ( 0.000 1.353 0.000) 1.353 3.131 ( 0.000 -1.165 0.000) 1.165 3.131 ( 0.000 1.165 0.000) 1.165 3.147 ( 0.000 -1.951 0.000) 1.951 3.147 ( 0.000 1.951 0.000) 1.951 3.161 ( 0.000 -1.717 0.000) 1.717 3.161 ( 0.000 1.717 0.000) 1.717 3.277 ( 0.000 -2.420 0.000) 2.420 3.277 ( 0.000 2.420 0.000) 2.420 3.361 ( 0.000 -1.670 0.000) 1.670 3.361 ( 0.000 1.670 0.000) 1.670 3.413 ( 0.000 -0.696 0.000) 0.696 3.413 ( 0.000 0.696 0.000) 0.696 3.439 ( 0.000 -0.648 0.000) 0.648 3.439 ( 0.000 0.648 0.000) 0.648 3.523 ( 0.000 -2.609 0.000) 2.609 3.523 ( 0.000 2.609 0.000) 2.609 3.544 ( 0.000 -0.864 0.000) 0.864 3.544 ( 0.000 0.864 0.000) 0.864 3.673 ( 0.000 -1.288 0.000) 1.288 3.673 ( 0.000 1.288 0.000) 1.288 3.697 ( 0.000 -3.190 0.000) 3.190 3.697 ( 0.000 3.190 0.000) 3.190 3.970 ( 0.000 -1.742 0.000) 1.742 3.970 ( 0.000 1.742 0.000) 1.742 3.984 ( 0.000 -1.859 0.000) 1.859 3.984 ( 0.000 1.859 0.000) 1.859 4.034 ( 0.000 -0.154 0.000) 0.154 4.034 ( 0.000 0.154 0.000) 0.154 4.122 ( 0.000 -2.804 0.000) 2.804 4.122 ( 0.000 2.804 0.000) 2.804 4.170 ( 0.000 -1.327 0.000) 1.327 4.170 ( 0.000 1.327 0.000) 1.327 4.228 ( 0.000 -0.740 0.000) 0.740 4.228 ( 0.000 0.740 0.000) 0.740 4.259 ( 0.000 -1.689 0.000) 1.689 4.259 ( 0.000 1.689 0.000) 1.689 4.354 ( 0.000 -2.773 0.000) 2.773 4.354 ( 0.000 2.773 0.000) 2.773 4.401 ( 0.000 -0.989 0.000) 0.989 4.401 ( 0.000 0.989 0.000) 0.989 4.417 ( 0.000 -0.798 0.000) 0.798 4.417 ( 0.000 0.798 0.000) 0.798 4.811 ( 0.000 -0.620 0.000) 0.620 4.811 ( 0.000 0.620 0.000) 0.620 4.975 ( 0.000 -1.417 0.000) 1.417 4.975 ( 0.000 1.417 0.000) 1.417 5.167 ( 0.000 -0.673 0.000) 0.673 5.167 ( 0.000 0.673 0.000) 0.673 5.519 ( 0.000 -3.555 0.000) 3.555 5.519 ( 0.000 3.555 0.000) 3.555 5.633 ( 0.000 -0.856 0.000) 0.856 5.633 ( 0.000 0.856 0.000) 0.856 5.775 ( 0.000 -1.173 0.000) 1.173 5.775 ( 0.000 1.173 0.000) 1.173 5.835 ( 0.000 -0.687 0.000) 0.687 5.835 ( 0.000 0.687 0.000) 0.687 5.978 ( 0.000 -2.857 0.000) 2.857 5.978 ( 0.000 2.857 0.000) 2.857 ======================= Grid point 29 (14/40) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 5.622 -5.726 -3.483) 8.748 0.871 ( 5.622 5.726 -3.483) 8.748 1.036 ( 2.155 -2.747 2.881) 4.527 1.036 ( 2.155 2.747 2.881) 4.527 1.089 ( 2.275 -4.772 -3.266) 6.214 1.089 ( 2.275 4.772 -3.266) 6.214 1.213 ( 1.216 -6.153 2.482) 6.745 1.213 ( 1.216 6.153 2.482) 6.745 1.380 ( 2.030 -3.217 2.086) 4.338 1.380 ( 2.030 3.217 2.086) 4.338 1.513 ( 1.756 -2.331 1.254) 3.177 1.513 ( 1.756 2.331 1.254) 3.177 1.610 ( -4.560 -5.314 -3.159) 7.682 1.610 ( -4.560 5.314 -3.159) 7.682 1.696 ( -1.686 -3.234 3.829) 5.288 1.696 ( -1.686 3.234 3.829) 5.288 1.762 ( 0.352 -4.852 -0.992) 4.965 1.762 ( 0.352 4.852 -0.992) 4.965 1.911 ( -2.414 -3.144 -2.357) 4.612 1.911 ( -2.414 3.144 -2.357) 4.612 1.932 ( -0.581 -1.785 -1.146) 2.199 1.932 ( -0.581 1.785 -1.146) 2.199 2.012 ( 1.505 -1.866 0.898) 2.560 2.012 ( 1.505 1.866 0.898) 2.560 2.083 ( -1.047 -2.667 2.131) 3.570 2.083 ( -1.047 2.667 2.131) 3.570 2.174 ( 1.985 -3.708 -1.027) 4.329 2.174 ( 1.985 3.708 -1.027) 4.329 2.241 ( -4.905 -1.647 3.892) 6.474 2.241 ( -4.905 1.647 3.892) 6.474 2.307 ( -1.137 -1.775 0.093) 2.109 2.307 ( -1.137 1.775 0.093) 2.109 2.426 ( 1.889 -2.401 -0.440) 3.087 2.426 ( 1.889 2.401 -0.440) 3.087 2.497 ( 2.623 -1.750 -1.769) 3.615 2.497 ( 2.623 1.750 -1.769) 3.615 2.576 ( -0.056 -1.483 -0.398) 1.537 2.576 ( -0.056 1.483 -0.398) 1.537 2.676 ( 3.903 -0.847 -0.958) 4.107 2.676 ( 3.903 0.847 -0.958) 4.107 2.759 ( 1.989 -0.466 -2.102) 2.931 2.759 ( 1.989 0.466 -2.102) 2.931 2.794 ( 0.283 -0.862 0.631) 1.105 2.794 ( 0.283 0.862 0.631) 1.105 2.934 ( 0.749 -1.446 2.899) 3.325 2.934 ( 0.749 1.446 2.899) 3.325 2.986 ( 1.295 -1.481 0.211) 1.978 2.986 ( 1.295 1.481 0.211) 1.978 3.022 ( -1.032 -2.206 -1.043) 2.649 3.022 ( -1.032 2.206 -1.043) 2.649 3.092 ( -1.969 -3.599 -1.791) 4.476 3.092 ( -1.969 3.599 -1.791) 4.476 3.122 ( -3.583 -3.134 -1.763) 5.076 3.122 ( -3.583 3.134 -1.763) 5.076 3.188 ( 1.536 -0.642 2.182) 2.744 3.188 ( 1.536 0.642 2.182) 2.744 3.229 ( -0.308 -2.172 -0.093) 2.196 3.229 ( -0.308 2.172 -0.093) 2.196 3.378 ( 0.820 -2.768 -2.492) 3.814 3.378 ( 0.820 2.768 -2.492) 3.814 3.400 ( -1.116 -1.716 -0.342) 2.075 3.400 ( -1.116 1.716 -0.342) 2.075 3.456 ( -0.322 -0.765 2.632) 2.759 3.456 ( -0.322 0.765 2.632) 2.759 3.507 ( -0.660 -0.711 -1.343) 1.656 3.507 ( -0.660 0.711 -1.343) 1.656 3.545 ( -0.346 -0.401 2.009) 2.078 3.545 ( -0.346 0.401 2.009) 2.078 3.663 ( -0.842 -2.195 -1.390) 2.731 3.663 ( -0.842 2.195 -1.390) 2.731 3.704 ( 0.675 -3.550 0.595) 3.662 3.704 ( 0.675 3.550 0.595) 3.662 3.942 ( -4.198 -1.693 -0.141) 4.529 3.942 ( -4.198 1.693 -0.141) 4.529 3.956 ( -1.860 -1.520 -0.995) 2.600 3.956 ( -1.860 1.520 -0.995) 2.600 4.034 ( 0.984 -1.950 -0.054) 2.185 4.034 ( 0.984 1.950 -0.054) 2.185 4.124 ( -0.778 -2.697 0.320) 2.825 4.124 ( -0.778 2.697 0.320) 2.825 4.176 ( -1.085 -1.399 2.116) 2.758 4.176 ( -1.085 1.399 2.116) 2.758 4.215 ( -0.399 -1.461 -0.763) 1.695 4.215 ( -0.399 1.461 -0.763) 1.695 4.251 ( -1.578 -3.877 1.260) 4.371 4.251 ( -1.579 3.877 1.260) 4.371 4.334 ( -0.266 -1.245 0.177) 1.285 4.334 ( -0.266 1.245 0.177) 1.285 4.393 ( 1.162 -0.672 0.078) 1.345 4.393 ( 1.162 0.672 0.078) 1.345 4.468 ( 2.409 -1.176 -0.746) 2.783 4.468 ( 2.409 1.176 -0.746) 2.783 4.813 ( 0.096 -0.830 0.185) 0.856 4.813 ( 0.096 0.830 0.185) 0.856 5.002 ( 2.052 -1.209 0.747) 2.496 5.002 ( 2.052 1.209 0.747) 2.496 5.163 ( 0.288 -1.275 -1.005) 1.649 5.163 ( 0.288 1.275 -1.005) 1.649 5.478 ( -4.015 -2.143 -0.850) 4.630 5.478 ( -4.015 2.143 -0.850) 4.630 5.594 ( -1.619 -0.594 -0.028) 1.725 5.594 ( -1.619 0.594 -0.028) 1.725 5.817 ( 2.734 -0.629 0.065) 2.806 5.817 ( 2.734 0.629 0.065) 2.806 5.884 ( 3.043 -1.470 1.597) 3.738 5.884 ( 3.043 1.470 1.597) 3.738 5.978 ( 1.248 -2.647 -1.108) 3.129 5.978 ( 1.248 2.647 -1.108) 3.129 ======================= Grid point 31 (15/40) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 2.340 -7.220 -0.692) 7.622 0.945 ( 2.340 7.220 -0.692) 7.622 1.071 ( 2.032 -4.950 -0.127) 5.352 1.071 ( 2.032 4.950 -0.127) 5.352 1.212 ( 2.254 -9.725 4.932) 11.135 1.212 ( 2.254 9.725 4.932) 11.135 1.237 ( 6.820 -4.936 -0.074) 8.419 1.237 ( 6.820 4.936 -0.074) 8.419 1.383 ( -1.502 -2.223 -4.317) 5.083 1.383 ( -1.502 2.223 -4.317) 5.083 1.489 ( 0.296 -2.628 -0.368) 2.670 1.489 ( 0.296 2.628 -0.368) 2.670 1.629 ( 4.169 -0.473 1.693) 4.525 1.629 ( 4.169 0.473 1.693) 4.525 1.678 ( -5.249 -4.963 1.858) 7.459 1.678 ( -5.249 4.963 1.858) 7.459 1.792 ( 3.205 -1.644 -3.205) 4.821 1.792 ( 3.205 1.644 -3.205) 4.821 1.838 ( -3.407 -1.890 3.739) 5.400 1.838 ( -3.407 1.890 3.739) 5.400 1.885 ( -1.451 -1.710 -1.025) 2.466 1.885 ( -1.451 1.710 -1.025) 2.466 2.007 ( -1.211 -3.255 -2.152) 4.086 2.007 ( -1.211 3.255 -2.152) 4.086 2.068 ( -3.962 -3.448 -0.129) 5.254 2.068 ( -3.962 3.448 -0.129) 5.254 2.160 ( -3.088 -1.325 1.778) 3.802 2.160 ( -3.088 1.325 1.778) 3.802 2.213 ( -2.040 -1.374 2.943) 3.835 2.213 ( -2.040 1.374 2.943) 3.835 2.327 ( 3.430 -2.342 -0.656) 4.205 2.327 ( 3.430 2.342 -0.656) 4.205 2.462 ( 1.490 -0.376 -1.823) 2.384 2.462 ( 1.490 0.376 -1.823) 2.384 2.538 ( 2.257 -2.362 0.558) 3.315 2.538 ( 2.257 2.362 0.558) 3.315 2.600 ( 4.039 -1.578 1.936) 4.749 2.600 ( 4.039 1.578 1.936) 4.749 2.702 ( 2.304 -1.488 -3.486) 4.436 2.702 ( 2.304 1.488 -3.486) 4.436 2.789 ( 1.455 -1.507 -1.990) 2.889 2.789 ( 1.455 1.507 -1.990) 2.889 2.839 ( 1.290 -1.093 2.691) 3.178 2.839 ( 1.290 1.093 2.691) 3.178 2.920 ( -2.484 -2.232 -4.159) 5.334 2.920 ( -2.484 2.232 -4.159) 5.334 2.970 ( -1.668 -1.279 0.755) 2.234 2.970 ( -1.668 1.279 0.755) 2.234 3.011 ( 0.600 -1.210 2.345) 2.706 3.011 ( 0.600 1.210 2.345) 2.706 3.042 ( -2.191 -1.417 -0.654) 2.690 3.042 ( -2.191 1.417 -0.654) 2.690 3.098 ( 2.794 -1.505 1.118) 3.365 3.098 ( 2.794 1.505 1.118) 3.365 3.187 ( -0.590 -1.047 0.096) 1.206 3.187 ( -0.590 1.047 0.096) 1.206 3.269 ( -0.069 -3.109 0.271) 3.122 3.269 ( -0.069 3.109 0.271) 3.122 3.346 ( -2.597 -0.885 -0.160) 2.748 3.346 ( -2.597 0.885 -0.160) 2.748 3.379 ( 0.250 -1.677 -1.014) 1.976 3.379 ( 0.250 1.677 -1.014) 1.976 3.441 ( -1.853 -1.715 -1.781) 3.090 3.441 ( -1.853 1.715 -1.781) 3.090 3.505 ( 0.035 -0.950 -0.245) 0.981 3.505 ( 0.035 0.950 -0.245) 0.981 3.562 ( 0.279 -2.153 1.142) 2.453 3.562 ( 0.279 2.153 1.142) 2.453 3.632 ( -0.204 -2.936 0.532) 2.991 3.632 ( -0.204 2.936 0.532) 2.991 3.718 ( -0.345 -2.953 0.135) 2.977 3.718 ( -0.345 2.953 0.135) 2.977 3.851 ( -4.030 -0.709 0.925) 4.195 3.851 ( -4.030 0.709 0.925) 4.195 3.905 ( -1.683 -1.043 -1.676) 2.594 3.905 ( -1.683 1.043 -1.676) 2.594 4.046 ( -0.945 -2.163 -1.442) 2.766 4.046 ( -0.945 2.163 -1.442) 2.766 4.100 ( -0.663 -1.768 -0.477) 1.948 4.100 ( -0.663 1.768 -0.477) 1.948 4.170 ( 0.038 -0.788 0.071) 0.792 4.170 ( 0.038 0.788 0.071) 0.792 4.225 ( -0.930 -2.597 3.497) 4.454 4.225 ( -0.930 2.597 3.497) 4.454 4.248 ( 0.563 -0.845 1.523) 1.831 4.248 ( 0.563 0.845 1.523) 1.831 4.350 ( 0.874 -1.150 -0.269) 1.469 4.350 ( 0.874 1.150 -0.269) 1.469 4.422 ( 1.221 -0.392 0.253) 1.307 4.422 ( 1.221 0.392 0.253) 1.307 4.476 ( 0.192 -2.032 -1.150) 2.343 4.476 ( 0.192 2.032 -1.150) 2.343 4.815 ( -0.025 -1.265 0.024) 1.265 4.815 ( -0.025 1.265 0.024) 1.265 5.045 ( 1.669 -1.100 0.322) 2.024 5.045 ( 1.669 1.100 0.322) 2.024 5.159 ( 0.384 -0.943 -0.779) 1.282 5.159 ( 0.384 0.943 -0.779) 1.282 5.394 ( -3.581 -1.244 -0.426) 3.815 5.394 ( -3.581 1.244 -0.426) 3.815 5.581 ( -0.222 -0.099 -0.117) 0.270 5.581 ( -0.222 0.099 -0.117) 0.270 5.860 ( 1.209 -1.620 0.692) 2.137 5.860 ( 1.209 1.620 0.692) 2.137 5.925 ( 1.565 -2.591 -0.964) 3.177 5.925 ( 1.565 2.591 -0.964) 3.177 6.018 ( 2.546 -2.082 0.633) 3.349 6.018 ( 2.546 2.082 0.633) 3.349 ======================= Grid point 33 (16/40) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 0.000 -1.801 0.000) 1.801 0.942 ( 0.000 1.801 0.000) 1.801 1.109 ( 0.000 -2.634 0.000) 2.634 1.109 ( 0.000 2.634 0.000) 2.634 1.253 ( 0.000 -6.735 0.000) 6.735 1.253 ( 0.000 6.735 0.000) 6.735 1.293 ( -0.000 -7.608 -0.000) 7.608 1.293 ( -0.000 7.608 -0.000) 7.608 1.359 ( 0.000 -2.029 0.000) 2.029 1.359 ( 0.000 2.029 0.000) 2.029 1.545 ( 0.000 -3.384 0.000) 3.384 1.545 ( 0.000 3.384 0.000) 3.384 1.619 ( 0.000 -4.986 -0.000) 4.986 1.619 ( 0.000 4.986 0.000) 4.986 1.693 ( 0.000 -0.083 0.000) 0.083 1.693 ( 0.000 0.083 0.000) 0.083 1.742 ( 0.000 -2.827 0.000) 2.827 1.742 ( 0.000 2.827 0.000) 2.827 1.841 ( 0.000 -1.097 0.000) 1.097 1.841 ( 0.000 1.097 0.000) 1.097 1.912 ( 0.000 -3.040 -0.000) 3.040 1.912 ( -0.000 3.040 0.000) 3.040 1.962 ( 0.000 -2.904 0.000) 2.904 1.962 ( 0.000 2.904 0.000) 2.904 1.998 ( 0.000 -2.190 0.000) 2.190 1.998 ( 0.000 2.190 0.000) 2.190 2.143 ( 0.000 -2.380 0.000) 2.380 2.143 ( 0.000 2.380 -0.000) 2.380 2.212 ( 0.000 -1.418 0.000) 1.418 2.212 ( 0.000 1.418 0.000) 1.418 2.372 ( -0.000 -1.950 -0.000) 1.950 2.372 ( -0.000 1.950 -0.000) 1.950 2.449 ( 0.000 -2.688 0.000) 2.688 2.449 ( 0.000 2.688 -0.000) 2.688 2.565 ( 0.000 -0.229 0.000) 0.229 2.565 ( 0.000 0.229 0.000) 0.229 2.678 ( 0.000 -1.142 -0.000) 1.142 2.678 ( 0.000 1.142 0.000) 1.142 2.717 ( 0.000 -1.095 0.000) 1.095 2.717 ( 0.000 1.095 0.000) 1.095 2.748 ( -0.000 -1.293 0.000) 1.293 2.748 ( -0.000 1.293 -0.000) 1.293 2.856 ( 0.000 -0.693 0.000) 0.693 2.856 ( -0.000 0.693 0.000) 0.693 2.894 ( 0.000 -2.139 0.000) 2.139 2.894 ( 0.000 2.139 -0.000) 2.139 2.938 ( 0.000 -0.122 0.000) 0.122 2.938 ( 0.000 0.122 0.000) 0.122 3.003 ( 0.000 -0.261 0.000) 0.261 3.003 ( 0.000 0.261 0.000) 0.261 3.105 ( 0.000 -1.826 0.000) 1.826 3.105 ( 0.000 1.826 0.000) 1.826 3.133 ( -0.000 -0.447 0.000) 0.447 3.133 ( 0.000 0.447 0.000) 0.447 3.193 ( 0.000 -0.458 0.000) 0.458 3.193 ( -0.000 0.458 0.000) 0.458 3.240 ( -0.000 -1.805 -0.000) 1.805 3.240 ( -0.000 1.805 -0.000) 1.805 3.310 ( 0.000 -0.023 -0.000) 0.023 3.310 ( 0.000 0.023 -0.000) 0.023 3.371 ( 0.000 -2.284 0.000) 2.284 3.371 ( 0.000 2.284 0.000) 2.284 3.384 ( 0.000 -0.224 0.000) 0.224 3.384 ( 0.000 0.224 -0.000) 0.224 3.495 ( 0.000 -2.223 0.000) 2.223 3.495 ( 0.000 2.223 0.000) 2.223 3.586 ( 0.000 -2.341 0.000) 2.341 3.586 ( 0.000 2.341 0.000) 2.341 3.650 ( 0.000 -2.256 0.000) 2.256 3.650 ( 0.000 2.256 0.000) 2.256 3.704 ( 0.000 -0.218 0.000) 0.218 3.704 ( 0.000 0.218 0.000) 0.218 3.847 ( -0.000 -2.617 -0.000) 2.617 3.847 ( 0.000 2.617 -0.000) 2.617 3.866 ( 0.000 -1.129 0.000) 1.129 3.866 ( 0.000 1.129 0.000) 1.129 4.004 ( 0.000 -3.145 0.000) 3.145 4.004 ( 0.000 3.145 0.000) 3.145 4.096 ( 0.000 -2.456 -0.000) 2.456 4.096 ( 0.000 2.456 -0.000) 2.456 4.174 ( 0.000 -0.119 0.000) 0.119 4.174 ( -0.000 0.119 0.000) 0.119 4.235 ( 0.000 -5.313 0.000) 5.313 4.235 ( 0.000 5.313 -0.000) 5.313 4.289 ( 0.000 -1.135 0.000) 1.135 4.289 ( 0.000 1.135 0.000) 1.135 4.342 ( 0.000 -2.742 0.000) 2.742 4.342 ( 0.000 2.742 0.000) 2.742 4.434 ( 0.000 -0.642 0.000) 0.642 4.434 ( 0.000 0.642 0.000) 0.642 4.471 ( 0.000 -2.878 -0.000) 2.878 4.471 ( 0.000 2.878 0.000) 2.878 4.814 ( 0.000 -1.562 0.000) 1.562 4.814 ( 0.000 1.562 0.000) 1.562 5.063 ( 0.000 -0.568 0.000) 0.568 5.063 ( 0.000 0.568 0.000) 0.568 5.159 ( 0.000 -0.329 0.000) 0.329 5.159 ( 0.000 0.329 0.000) 0.329 5.357 ( 0.000 -0.468 0.000) 0.468 5.357 ( 0.000 0.468 0.000) 0.468 5.578 ( 0.000 -0.254 0.000) 0.254 5.578 ( 0.000 0.254 0.000) 0.254 5.873 ( 0.000 -1.107 0.000) 1.107 5.873 ( 0.000 1.107 0.000) 1.107 5.936 ( 0.000 -3.300 0.000) 3.300 5.936 ( 0.000 3.300 -0.000) 3.300 6.048 ( 0.000 -4.069 0.000) 4.069 6.048 ( 0.000 4.069 0.000) 4.069 ======================= Grid point 63 (17/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 16.024 0.000 15.376) 22.208 0.451 ( -2.597 0.000 19.969) 20.137 0.661 ( -14.104 0.000 26.522) 30.039 0.663 ( -10.729 0.000 -11.292) 15.576 0.874 ( 2.353 0.000 -15.341) 15.521 1.150 ( 13.745 0.000 -12.502) 18.580 1.244 ( 4.633 0.000 2.251) 5.151 1.380 ( -2.702 0.000 1.390) 3.039 1.382 ( -6.639 0.000 -9.331) 11.452 1.430 ( 2.572 0.000 -3.404) 4.266 1.454 ( 1.190 0.000 4.828) 4.972 1.570 ( -2.344 0.000 -2.463) 3.400 1.608 ( -0.215 0.000 -1.593) 1.608 1.674 ( 1.441 0.000 -3.285) 3.588 1.772 ( -1.369 0.000 5.786) 5.946 1.775 ( 0.847 0.000 2.862) 2.984 1.812 ( 2.074 0.000 4.287) 4.763 1.824 ( -0.164 0.000 3.128) 3.132 1.926 ( -2.576 0.000 2.689) 3.724 1.954 ( 3.851 0.000 -0.461) 3.879 1.986 ( -3.170 0.000 0.161) 3.174 2.030 ( -1.127 0.000 -0.806) 1.386 2.127 ( 4.307 0.000 -1.313) 4.503 2.141 ( 2.077 0.000 4.890) 5.313 2.196 ( -0.359 0.000 -7.850) 7.859 2.205 ( -5.027 0.000 -1.124) 5.151 2.268 ( -1.254 0.000 -0.592) 1.387 2.272 ( 2.008 0.000 -1.465) 2.486 2.311 ( -0.178 0.000 1.380) 1.392 2.323 ( -0.859 0.000 4.319) 4.404 2.394 ( 2.692 0.000 -5.583) 6.198 2.414 ( 0.846 0.000 -2.900) 3.021 2.462 ( -4.211 0.000 4.585) 6.225 2.522 ( -1.799 0.000 1.896) 2.614 2.531 ( -0.807 0.000 2.307) 2.444 2.542 ( 0.057 0.000 -0.933) 0.934 2.575 ( 4.208 0.000 -5.235) 6.717 2.606 ( 2.540 0.000 -1.480) 2.940 2.677 ( -1.986 0.000 0.267) 2.004 2.685 ( 0.540 0.000 -1.072) 1.200 2.724 ( -2.166 0.000 2.458) 3.277 2.767 ( 0.650 0.000 -0.054) 0.653 2.785 ( -1.849 0.000 0.137) 1.854 2.800 ( 0.605 0.000 -1.892) 1.987 2.836 ( 1.510 0.000 6.379) 6.555 2.843 ( -3.792 0.000 -1.320) 4.015 2.850 ( 2.824 0.000 -1.256) 3.090 2.979 ( -1.723 0.000 3.393) 3.805 2.980 ( -0.109 0.000 -3.430) 3.432 3.027 ( 0.253 0.000 -0.699) 0.744 3.060 ( -0.350 0.000 2.983) 3.003 3.073 ( -2.442 0.000 4.859) 5.438 3.130 ( 2.579 0.000 1.876) 3.189 3.164 ( -1.443 0.000 0.245) 1.464 3.169 ( 1.344 0.000 -5.474) 5.637 3.185 ( -1.572 0.000 -1.801) 2.390 3.202 ( -0.221 0.000 -2.515) 2.524 3.234 ( 4.346 0.000 -3.162) 5.375 3.275 ( 5.563 0.000 -2.308) 6.023 3.288 ( -4.465 0.000 -1.682) 4.771 3.385 ( -0.736 0.000 3.572) 3.647 3.385 ( 2.293 0.000 4.016) 4.624 3.438 ( 1.732 0.000 0.813) 1.914 3.441 ( -3.390 0.000 0.918) 3.512 3.524 ( -5.752 0.000 2.051) 6.106 3.544 ( -1.073 0.000 -1.708) 2.017 3.577 ( 1.424 0.000 -1.875) 2.355 3.624 ( 1.505 0.000 -3.534) 3.841 3.634 ( 1.314 0.000 0.560) 1.428 3.692 ( 5.064 0.000 0.935) 5.149 3.701 ( -1.295 0.000 0.259) 1.321 3.705 ( -2.474 0.000 -4.278) 4.942 3.882 ( 2.972 0.000 3.942) 4.936 3.911 ( 1.882 0.000 0.118) 1.886 3.933 ( -1.750 0.000 -0.715) 1.890 3.958 ( 0.431 0.000 -2.929) 2.961 4.005 ( 0.597 0.000 2.615) 2.682 4.068 ( 1.402 0.000 -1.132) 1.801 4.097 ( -2.834 0.000 -0.668) 2.911 4.109 ( -0.986 0.000 4.624) 4.728 4.121 ( -1.828 0.000 1.540) 2.390 4.189 ( 1.765 0.000 0.507) 1.837 4.207 ( 0.691 0.000 -0.722) 1.000 4.241 ( 0.697 0.000 -1.544) 1.694 4.251 ( 0.381 0.000 -0.785) 0.872 4.260 ( 1.155 0.000 -0.522) 1.267 4.321 ( -3.069 0.000 0.036) 3.070 4.335 ( -0.532 0.000 -0.773) 0.938 4.392 ( -1.845 0.000 1.109) 2.153 4.429 ( 0.553 0.000 -1.574) 1.668 4.451 ( -0.534 0.000 1.481) 1.575 4.458 ( 0.773 0.000 1.282) 1.497 4.843 ( 0.315 0.000 2.436) 2.457 4.893 ( 0.153 0.000 -1.643) 1.650 4.923 ( 0.020 0.000 2.151) 2.151 4.970 ( -0.882 0.000 -1.918) 2.111 5.071 ( -0.615 0.000 1.449) 1.574 5.118 ( 0.991 0.000 -2.299) 2.503 5.386 ( 2.042 0.000 1.790) 2.716 5.434 ( -6.320 0.000 -2.165) 6.681 5.584 ( -6.371 0.000 1.362) 6.515 5.622 ( 2.636 0.000 -1.731) 3.154 5.778 ( 0.999 0.000 1.478) 1.784 5.819 ( -0.431 0.000 -2.205) 2.246 5.856 ( 4.342 0.000 0.998) 4.455 5.881 ( -2.631 0.000 -0.697) 2.722 5.982 ( 8.859 0.000 4.344) 9.866 6.073 ( -2.168 0.000 -3.404) 4.036 ======================= Grid point 64 (18/40) ======================= q-point: ( 0.17 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 7.839 0.000 -9.816) 12.562 0.683 ( -5.340 0.000 21.185) 21.848 0.701 ( 6.350 0.000 14.293) 15.640 0.775 ( 8.893 0.000 -14.675) 17.159 0.876 ( 14.529 0.000 5.372) 15.491 1.158 ( -1.633 0.000 -7.464) 7.641 1.252 ( 10.244 0.000 -11.999) 15.777 1.339 ( -2.590 0.000 0.076) 2.591 1.408 ( 3.952 0.000 6.068) 7.242 1.444 ( 1.890 0.000 -2.638) 3.245 1.504 ( 0.320 0.000 -2.898) 2.916 1.518 ( -6.258 0.000 1.689) 6.482 1.600 ( 3.558 0.000 4.463) 5.708 1.608 ( -0.159 0.000 -0.152) 0.220 1.736 ( -4.523 0.000 -4.021) 6.052 1.747 ( -2.966 0.000 -3.062) 4.263 1.848 ( 0.145 0.000 0.364) 0.392 1.871 ( -0.117 0.000 1.864) 1.868 1.905 ( -2.770 0.000 2.643) 3.829 1.973 ( -5.792 0.000 3.588) 6.814 2.007 ( 0.595 0.000 3.285) 3.339 2.026 ( -0.338 0.000 -5.253) 5.264 2.106 ( 3.890 0.000 -3.997) 5.577 2.138 ( -0.806 0.000 -0.663) 1.043 2.180 ( 0.899 0.000 -5.398) 5.472 2.198 ( -1.781 0.000 1.429) 2.283 2.239 ( -4.998 0.000 5.203) 7.215 2.288 ( 1.805 0.000 -0.767) 1.961 2.304 ( 2.805 0.000 1.123) 3.021 2.328 ( 0.598 0.000 -0.412) 0.726 2.382 ( 0.226 0.000 4.772) 4.777 2.425 ( 3.157 0.000 -2.407) 3.970 2.435 ( -3.034 0.000 2.905) 4.200 2.497 ( -4.371 0.000 2.153) 4.873 2.536 ( -1.840 0.000 -1.980) 2.703 2.539 ( -0.400 0.000 -3.960) 3.981 2.555 ( 2.063 0.000 -0.562) 2.138 2.610 ( 3.302 0.000 -0.096) 3.303 2.685 ( 1.293 0.000 0.960) 1.610 2.703 ( -3.021 0.000 -1.049) 3.198 2.736 ( -1.423 0.000 0.669) 1.573 2.763 ( 2.539 0.000 1.479) 2.938 2.773 ( 0.697 0.000 -0.488) 0.851 2.784 ( -0.316 0.000 0.738) 0.803 2.853 ( 3.778 0.000 -1.846) 4.205 2.856 ( -1.683 0.000 4.594) 4.893 2.955 ( 4.108 0.000 0.763) 4.178 2.961 ( 3.319 0.000 -3.777) 5.028 3.021 ( 0.104 0.000 -1.571) 1.574 3.032 ( 0.300 0.000 5.152) 5.161 3.048 ( -3.476 0.000 1.133) 3.656 3.056 ( -3.001 0.000 2.198) 3.720 3.107 ( -2.678 0.000 -1.066) 2.883 3.132 ( -2.175 0.000 1.732) 2.780 3.152 ( 1.230 0.000 -2.326) 2.632 3.172 ( -2.700 0.000 -2.279) 3.533 3.186 ( 2.274 0.000 -0.496) 2.328 3.242 ( 2.534 0.000 2.061) 3.267 3.251 ( 1.812 0.000 -5.316) 5.616 3.334 ( -5.094 0.000 -2.085) 5.505 3.358 ( 4.017 0.000 -0.730) 4.083 3.410 ( -0.633 0.000 -1.051) 1.227 3.432 ( 0.564 0.000 2.833) 2.888 3.450 ( -6.843 0.000 4.834) 8.378 3.508 ( 2.367 0.000 0.118) 2.370 3.527 ( -1.161 0.000 0.218) 1.181 3.568 ( -0.155 0.000 1.847) 1.853 3.610 ( -0.181 0.000 -1.283) 1.296 3.645 ( 0.573 0.000 -4.799) 4.833 3.665 ( -0.014 0.000 -2.362) 2.362 3.701 ( 2.128 0.000 4.251) 4.754 3.705 ( -3.003 0.000 -0.395) 3.029 3.873 ( -0.299 0.000 -2.588) 2.605 3.907 ( -0.669 0.000 -1.400) 1.551 3.958 ( -0.834 0.000 0.194) 0.857 3.971 ( 3.730 0.000 -0.896) 3.836 3.991 ( -1.879 0.000 -3.511) 3.982 4.014 ( -1.552 0.000 2.802) 3.203 4.104 ( -1.045 0.000 2.317) 2.542 4.117 ( -3.131 0.000 1.865) 3.644 4.131 ( 1.460 0.000 1.587) 2.156 4.166 ( -2.342 0.000 -1.172) 2.618 4.214 ( -1.414 0.000 -2.808) 3.144 4.220 ( 1.738 0.000 -0.464) 1.799 4.250 ( -0.673 0.000 2.421) 2.512 4.281 ( 1.356 0.000 -3.031) 3.320 4.328 ( 1.742 0.000 1.179) 2.104 4.349 ( 0.598 0.000 0.823) 1.018 4.382 ( -1.592 0.000 2.500) 2.963 4.424 ( 1.011 0.000 0.104) 1.016 4.442 ( -1.229 0.000 0.085) 1.232 4.464 ( -0.616 0.000 -0.090) 0.622 4.869 ( 0.077 0.000 -2.323) 2.324 4.871 ( 0.225 0.000 1.377) 1.395 4.943 ( 0.226 0.000 -1.306) 1.326 4.958 ( 0.456 0.000 2.735) 2.773 5.096 ( 1.127 0.000 1.387) 1.788 5.125 ( 2.171 0.000 -1.885) 2.875 5.338 ( -3.298 0.000 0.426) 3.325 5.431 ( -0.809 0.000 2.663) 2.784 5.570 ( 0.163 0.000 2.990) 2.994 5.687 ( -0.231 0.000 -1.816) 1.831 5.763 ( 1.070 0.000 -0.478) 1.172 5.816 ( 0.851 0.000 0.952) 1.277 5.829 ( 0.616 0.000 -1.833) 1.934 5.907 ( 1.912 0.000 0.908) 2.117 6.027 ( 2.840 0.000 -4.695) 5.488 6.137 ( 5.543 0.000 -0.238) 5.548 ======================= Grid point 66 (19/40) ======================= q-point: ( 0.33 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 13.626 0.000 0.082) 13.626 0.834 ( 0.505 0.000 11.076) 11.088 0.839 ( 11.237 0.000 -4.997) 12.298 0.933 ( 5.478 0.000 6.559) 8.545 1.095 ( -0.783 0.000 -2.187) 2.323 1.118 ( 9.232 0.000 -1.874) 9.421 1.235 ( -9.150 0.000 -0.551) 9.166 1.348 ( 7.660 0.000 -2.451) 8.042 1.373 ( -4.128 0.000 -0.052) 4.128 1.440 ( 3.173 0.000 -7.076) 7.755 1.499 ( -1.084 0.000 1.274) 1.672 1.508 ( 5.152 0.000 -2.238) 5.617 1.587 ( -0.800 0.000 -5.921) 5.975 1.633 ( 0.685 0.000 -5.074) 5.121 1.666 ( -0.746 0.000 -2.051) 2.183 1.751 ( 3.103 0.000 2.816) 4.190 1.803 ( -6.088 0.000 1.066) 6.180 1.837 ( -0.444 0.000 0.590) 0.738 1.897 ( -6.710 0.000 3.215) 7.440 1.904 ( -2.554 0.000 3.447) 4.290 1.958 ( -6.187 0.000 0.527) 6.209 2.006 ( 3.714 0.000 -2.200) 4.316 2.089 ( -2.523 0.000 -3.229) 4.097 2.151 ( 2.905 0.000 0.306) 2.921 2.185 ( -2.471 0.000 1.620) 2.955 2.203 ( 4.464 0.000 0.592) 4.503 2.217 ( 3.008 0.000 1.271) 3.266 2.275 ( -0.490 0.000 -2.253) 2.306 2.367 ( -3.140 0.000 2.712) 4.148 2.375 ( -0.440 0.000 3.162) 3.193 2.380 ( -0.656 0.000 1.987) 2.092 2.448 ( 1.271 0.000 -5.122) 5.277 2.460 ( -0.866 0.000 -0.068) 0.868 2.484 ( 1.490 0.000 4.155) 4.414 2.499 ( 2.699 0.000 -1.350) 3.017 2.521 ( 0.217 0.000 -1.854) 1.866 2.603 ( 4.176 0.000 -0.389) 4.194 2.648 ( -1.549 0.000 2.531) 2.967 2.668 ( 0.860 0.000 1.719) 1.922 2.692 ( -1.248 0.000 -0.366) 1.301 2.722 ( 0.162 0.000 0.639) 0.660 2.754 ( -3.262 0.000 2.091) 3.875 2.771 ( -1.358 0.000 -0.234) 1.378 2.819 ( 2.063 0.000 -1.795) 2.735 2.873 ( 0.074 0.000 -1.709) 1.710 2.894 ( -0.114 0.000 3.748) 3.749 2.952 ( -3.395 0.000 -1.584) 3.746 2.966 ( 3.414 0.000 -4.278) 5.473 2.968 ( -4.525 0.000 0.934) 4.620 3.039 ( 1.336 0.000 -0.921) 1.623 3.048 ( 0.717 0.000 -0.303) 0.778 3.088 ( -0.919 0.000 6.050) 6.120 3.101 ( 0.309 0.000 -0.640) 0.711 3.104 ( 1.893 0.000 0.332) 1.922 3.163 ( -0.673 0.000 0.869) 1.099 3.165 ( -1.201 0.000 -2.037) 2.365 3.194 ( 1.198 0.000 2.114) 2.430 3.218 ( -0.730 0.000 0.879) 1.143 3.274 ( -0.000 0.000 0.082) 0.082 3.274 ( -0.708 0.000 0.237) 0.747 3.347 ( -2.156 0.000 -3.743) 4.319 3.350 ( -4.951 0.000 1.116) 5.075 3.391 ( -2.300 0.000 4.198) 4.787 3.456 ( 2.594 0.000 -1.013) 2.784 3.531 ( -0.775 0.000 -3.236) 3.328 3.546 ( 0.934 0.000 0.160) 0.948 3.578 ( -1.475 0.000 6.084) 6.260 3.587 ( 0.286 0.000 -0.733) 0.787 3.638 ( 4.853 0.000 -3.556) 6.017 3.662 ( 0.446 0.000 -0.472) 0.650 3.700 ( -1.181 0.000 2.212) 2.508 3.766 ( 0.634 0.000 2.473) 2.553 3.824 ( -0.153 0.000 -5.194) 5.196 3.868 ( -3.546 0.000 -2.978) 4.630 3.912 ( 0.727 0.000 1.525) 1.689 3.975 ( 0.352 0.000 -1.820) 1.853 3.982 ( -1.771 0.000 0.667) 1.892 4.051 ( 1.801 0.000 -0.785) 1.965 4.059 ( -3.433 0.000 0.617) 3.488 4.125 ( 1.169 0.000 1.844) 2.184 4.129 ( 1.576 0.000 -2.133) 2.652 4.175 ( 1.199 0.000 0.844) 1.466 4.177 ( -0.978 0.000 0.712) 1.210 4.224 ( -1.389 0.000 -0.608) 1.517 4.258 ( 0.666 0.000 -2.518) 2.604 4.258 ( -2.665 0.000 3.917) 4.737 4.326 ( -1.131 0.000 -0.729) 1.346 4.360 ( -0.016 0.000 0.726) 0.726 4.385 ( 0.098 0.000 0.717) 0.724 4.421 ( -0.318 0.000 -0.724) 0.790 4.445 ( -0.782 0.000 -0.649) 1.016 4.464 ( 0.979 0.000 0.386) 1.053 4.859 ( 0.981 0.000 -1.492) 1.786 4.877 ( -0.225 0.000 -0.302) 0.376 4.951 ( 1.432 0.000 0.008) 1.432 4.989 ( -0.152 0.000 1.911) 1.917 5.126 ( 0.577 0.000 0.921) 1.087 5.146 ( 1.756 0.000 -1.217) 2.136 5.301 ( -1.772 0.000 1.169) 2.123 5.405 ( -2.800 0.000 -0.617) 2.867 5.583 ( -0.729 0.000 -3.520) 3.595 5.626 ( 1.084 0.000 2.890) 3.086 5.806 ( -1.568 0.000 -0.430) 1.626 5.842 ( 1.863 0.000 -0.309) 1.889 5.858 ( 2.224 0.000 0.929) 2.410 5.951 ( 2.249 0.000 -0.905) 2.425 6.085 ( 4.556 0.000 1.497) 4.795 6.202 ( 2.583 0.000 -0.664) 2.667 ======================= Grid point 67 (20/40) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -14.750 0.000 4.441) 15.404 0.810 ( -0.147 0.000 2.160) 2.165 0.974 ( 0.806 0.000 -2.233) 2.374 0.990 ( 8.135 0.000 -4.582) 9.337 1.107 ( -3.787 0.000 5.371) 6.571 1.179 ( 4.814 0.000 4.340) 6.482 1.214 ( 2.782 0.000 -0.736) 2.877 1.338 ( -2.785 0.000 -5.020) 5.740 1.368 ( 0.041 0.000 4.056) 4.056 1.447 ( -0.161 0.000 -6.941) 6.943 1.454 ( 0.729 0.000 -7.196) 7.233 1.484 ( 4.494 0.000 -6.887) 8.223 1.595 ( -4.567 0.000 2.780) 5.347 1.629 ( 5.096 0.000 3.563) 6.218 1.679 ( 2.709 0.000 -0.561) 2.766 1.763 ( -4.817 0.000 -5.148) 7.051 1.786 ( 2.156 0.000 0.517) 2.217 1.794 ( -0.480 0.000 -0.062) 0.484 1.836 ( -1.890 0.000 3.482) 3.962 1.868 ( -2.540 0.000 1.156) 2.791 1.940 ( 1.316 0.000 3.343) 3.592 2.025 ( 0.026 0.000 -3.699) 3.699 2.080 ( 4.625 0.000 -0.316) 4.636 2.116 ( -3.587 0.000 -1.949) 4.082 2.187 ( 0.811 0.000 1.688) 1.873 2.219 ( -1.302 0.000 -0.989) 1.635 2.296 ( 1.353 0.000 4.566) 4.762 2.331 ( 2.601 0.000 4.283) 5.011 2.355 ( -1.117 0.000 1.083) 1.556 2.376 ( -3.590 0.000 2.468) 4.357 2.410 ( 3.567 0.000 -6.021) 6.998 2.416 ( 1.420 0.000 -1.324) 1.941 2.432 ( -0.049 0.000 -0.226) 0.231 2.436 ( -3.448 0.000 -4.469) 5.644 2.529 ( 1.094 0.000 0.474) 1.192 2.542 ( 2.689 0.000 -0.750) 2.792 2.627 ( -1.739 0.000 0.996) 2.004 2.634 ( -3.327 0.000 0.474) 3.361 2.694 ( 2.379 0.000 0.054) 2.380 2.703 ( 0.439 0.000 1.836) 1.887 2.722 ( -3.460 0.000 2.700) 4.389 2.732 ( 0.616 0.000 -0.415) 0.743 2.753 ( -0.443 0.000 1.174) 1.254 2.806 ( -0.874 0.000 -0.021) 0.874 2.852 ( -3.496 0.000 0.312) 3.510 2.871 ( 3.252 0.000 -3.182) 4.550 2.943 ( 0.577 0.000 2.728) 2.788 2.950 ( 0.172 0.000 0.947) 0.963 3.006 ( 0.776 0.000 -1.860) 2.016 3.026 ( -1.127 0.000 -2.343) 2.600 3.045 ( 0.656 0.000 0.635) 0.913 3.061 ( -4.703 0.000 -0.515) 4.731 3.111 ( 0.235 0.000 0.230) 0.329 3.116 ( 1.674 0.000 -0.463) 1.737 3.156 ( 0.401 0.000 2.604) 2.635 3.200 ( 2.064 0.000 0.757) 2.198 3.244 ( -0.030 0.000 2.044) 2.044 3.246 ( 0.030 0.000 1.331) 1.331 3.269 ( 0.142 0.000 1.482) 1.489 3.294 ( 0.274 0.000 0.937) 0.976 3.316 ( -3.840 0.000 4.647) 6.028 3.336 ( 5.791 0.000 1.938) 6.107 3.412 ( -0.451 0.000 0.248) 0.515 3.464 ( 1.210 0.000 -5.122) 5.263 3.475 ( -0.268 0.000 -0.531) 0.595 3.534 ( -2.218 0.000 -1.563) 2.713 3.542 ( -0.897 0.000 -1.025) 1.362 3.633 ( -1.630 0.000 3.038) 3.447 3.674 ( 2.559 0.000 -0.444) 2.597 3.678 ( 4.595 0.000 -6.469) 7.935 3.695 ( -2.042 0.000 5.307) 5.686 3.761 ( -3.501 0.000 -0.049) 3.501 3.787 ( 2.095 0.000 -2.493) 3.257 3.817 ( 1.112 0.000 -2.186) 2.453 3.939 ( -2.604 0.000 -0.115) 2.606 3.958 ( 2.092 0.000 -1.590) 2.627 3.963 ( 0.917 0.000 2.668) 2.821 4.013 ( -2.163 0.000 -0.458) 2.211 4.076 ( 1.596 0.000 -0.185) 1.607 4.122 ( -1.484 0.000 -3.155) 3.487 4.165 ( 0.161 0.000 2.683) 2.687 4.174 ( -0.257 0.000 -1.000) 1.032 4.179 ( 0.462 0.000 -0.309) 0.555 4.194 ( 0.430 0.000 0.404) 0.590 4.244 ( -3.262 0.000 3.824) 5.026 4.292 ( 3.655 0.000 -0.615) 3.707 4.331 ( 1.464 0.000 0.775) 1.656 4.341 ( -1.920 0.000 -0.167) 1.928 4.397 ( -0.016 0.000 0.550) 0.550 4.411 ( -0.027 0.000 -0.535) 0.535 4.434 ( 0.475 0.000 -0.182) 0.509 4.450 ( -1.565 0.000 -1.469) 2.146 4.859 ( -0.876 0.000 -0.903) 1.257 4.864 ( 1.046 0.000 -0.885) 1.370 4.983 ( 1.005 0.000 1.019) 1.431 4.989 ( -1.448 0.000 0.721) 1.618 5.135 ( -0.477 0.000 0.662) 0.816 5.155 ( 0.650 0.000 -1.020) 1.210 5.303 ( -0.063 0.000 2.265) 2.266 5.357 ( -0.452 0.000 -2.121) 2.169 5.603 ( 3.931 0.000 0.448) 3.957 5.613 ( -3.865 0.000 -0.429) 3.888 5.806 ( 1.252 0.000 1.150) 1.700 5.843 ( -1.437 0.000 -2.073) 2.522 5.889 ( 0.755 0.000 2.244) 2.368 5.948 ( -0.565 0.000 -2.595) 2.655 6.162 ( 0.616 0.000 3.029) 3.091 6.217 ( 0.407 0.000 -1.564) 1.616 ======================= Grid point 69 (21/40) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( -15.251 0.000 9.682) 18.065 0.681 ( -15.471 0.000 3.814) 15.934 0.943 ( -6.344 0.000 5.417) 8.342 0.973 ( -9.701 0.000 -1.609) 9.834 1.142 ( -6.318 0.000 -8.451) 10.551 1.187 ( 1.954 0.000 -5.988) 6.299 1.237 ( 8.121 0.000 1.507) 8.260 1.299 ( -0.129 0.000 5.841) 5.843 1.365 ( 0.937 0.000 -3.040) 3.181 1.438 ( 1.426 0.000 -5.345) 5.532 1.453 ( 2.157 0.000 3.689) 4.274 1.460 ( 3.371 0.000 -2.859) 4.420 1.566 ( -1.711 0.000 4.660) 4.964 1.598 ( -4.530 0.000 -5.758) 7.326 1.627 ( -1.182 0.000 -1.503) 1.912 1.767 ( 1.839 0.000 0.961) 2.075 1.808 ( 3.273 0.000 1.071) 3.444 1.810 ( -0.477 0.000 1.102) 1.201 1.907 ( 2.513 0.000 2.078) 3.261 1.922 ( 4.548 0.000 0.377) 4.563 2.009 ( 0.708 0.000 1.744) 1.882 2.017 ( 4.015 0.000 -2.507) 4.733 2.045 ( 1.336 0.000 -2.534) 2.864 2.114 ( -3.426 0.000 1.895) 3.915 2.213 ( -2.402 0.000 1.363) 2.761 2.225 ( 2.845 0.000 -1.158) 3.072 2.255 ( -3.743 0.000 -2.640) 4.580 2.274 ( -3.096 0.000 -0.947) 3.238 2.358 ( -0.485 0.000 0.462) 0.670 2.373 ( 0.721 0.000 1.163) 1.368 2.425 ( 1.921 0.000 2.936) 3.508 2.430 ( -3.287 0.000 0.311) 3.302 2.447 ( 3.090 0.000 -3.514) 4.679 2.454 ( 3.195 0.000 3.340) 4.622 2.543 ( -1.745 0.000 -2.378) 2.949 2.544 ( 2.608 0.000 -4.461) 5.168 2.632 ( 2.406 0.000 -0.293) 2.424 2.632 ( -1.796 0.000 2.082) 2.749 2.678 ( -6.032 0.000 7.390) 9.540 2.715 ( 1.383 0.000 -3.627) 3.882 2.727 ( 2.154 0.000 -1.944) 2.902 2.739 ( -0.145 0.000 3.832) 3.834 2.766 ( -0.742 0.000 1.103) 1.329 2.791 ( 0.959 0.000 -0.604) 1.133 2.825 ( -1.062 0.000 1.150) 1.565 2.901 ( -0.915 0.000 1.951) 2.155 2.928 ( -2.129 0.000 -0.117) 2.132 2.956 ( 0.387 0.000 -2.920) 2.946 2.987 ( 2.180 0.000 -1.907) 2.896 3.023 ( 1.021 0.000 1.832) 2.097 3.023 ( -0.404 0.000 0.744) 0.847 3.061 ( 0.466 0.000 2.366) 2.411 3.093 ( -3.055 0.000 1.906) 3.601 3.167 ( 3.209 0.000 -1.020) 3.367 3.181 ( -2.070 0.000 -2.402) 3.171 3.224 ( 2.788 0.000 -4.485) 5.281 3.238 ( 0.086 0.000 2.489) 2.491 3.242 ( -0.605 0.000 1.418) 1.542 3.267 ( 0.035 0.000 0.595) 0.596 3.288 ( 0.886 0.000 -1.600) 1.829 3.301 ( -0.427 0.000 0.518) 0.671 3.393 ( -0.885 0.000 1.269) 1.547 3.401 ( -0.288 0.000 -4.802) 4.810 3.465 ( -0.441 0.000 -1.504) 1.568 3.470 ( 2.441 0.000 1.623) 2.931 3.530 ( -2.436 0.000 2.945) 3.822 3.612 ( 2.062 0.000 3.115) 3.735 3.618 ( 5.588 0.000 -2.763) 6.234 3.663 ( 2.800 0.000 -5.467) 6.143 3.691 ( -1.083 0.000 -0.475) 1.182 3.720 ( -0.760 0.000 2.250) 2.375 3.766 ( 1.424 0.000 5.991) 6.158 3.776 ( 0.345 0.000 -6.655) 6.664 3.834 ( 3.127 0.000 -0.576) 3.180 3.890 ( -2.632 0.000 1.559) 3.059 3.954 ( -3.388 0.000 -0.933) 3.514 3.999 ( 3.165 0.000 -1.346) 3.439 4.014 ( 0.375 0.000 2.608) 2.635 4.075 ( 0.401 0.000 -0.740) 0.842 4.093 ( 0.382 0.000 -0.359) 0.525 4.154 ( -0.768 0.000 0.231) 0.802 4.176 ( -3.035 0.000 3.019) 4.281 4.190 ( 0.598 0.000 0.715) 0.932 4.210 ( 1.820 0.000 -2.561) 3.141 4.237 ( 0.804 0.000 0.172) 0.822 4.314 ( -0.174 0.000 0.147) 0.228 4.324 ( -0.034 0.000 -1.920) 1.920 4.365 ( 0.348 0.000 0.719) 0.799 4.397 ( 0.117 0.000 -0.664) 0.674 4.400 ( -0.480 0.000 1.224) 1.315 4.425 ( 0.516 0.000 0.506) 0.722 4.449 ( -0.043 0.000 1.112) 1.113 4.832 ( -1.390 0.000 0.100) 1.393 4.878 ( 1.202 0.000 -0.335) 1.248 4.956 ( -2.349 0.000 0.030) 2.349 5.002 ( 0.035 0.000 0.734) 0.734 5.122 ( -1.838 0.000 0.742) 1.982 5.150 ( 0.072 0.000 -1.061) 1.064 5.339 ( 0.990 0.000 -2.095) 2.317 5.346 ( 1.262 0.000 3.637) 3.849 5.539 ( -2.660 0.000 0.096) 2.662 5.678 ( 1.990 0.000 -1.321) 2.389 5.796 ( -0.072 0.000 0.211) 0.223 5.829 ( -0.923 0.000 0.903) 1.291 5.887 ( -2.129 0.000 -2.403) 3.211 5.911 ( -1.362 0.000 2.308) 2.681 6.177 ( -1.817 0.000 1.922) 2.645 6.177 ( -1.801 0.000 -4.468) 4.817 ======================= Grid point 70 (22/40) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( -20.095 0.000 -0.874) 20.114 0.447 ( -16.513 0.000 11.862) 20.332 0.694 ( -22.006 0.000 22.596) 31.541 0.911 ( -7.432 0.000 3.357) 8.155 0.989 ( -0.277 0.000 -10.202) 10.206 1.078 ( 5.254 0.000 -13.023) 14.043 1.317 ( -4.128 0.000 -9.458) 10.319 1.372 ( 1.209 0.000 2.695) 2.954 1.400 ( 5.230 0.000 -3.976) 6.570 1.425 ( -2.927 0.000 3.439) 4.516 1.465 ( 4.375 0.000 -1.410) 4.597 1.553 ( 3.737 0.000 5.276) 6.465 1.572 ( 5.004 0.000 -1.376) 5.189 1.611 ( 4.656 0.000 3.224) 5.663 1.673 ( 4.627 0.000 3.643) 5.889 1.738 ( -3.502 0.000 -4.009) 5.323 1.797 ( -3.243 0.000 2.232) 3.937 1.847 ( -5.014 0.000 2.958) 5.822 1.958 ( 3.451 0.000 0.237) 3.459 1.961 ( 0.066 0.000 -1.080) 1.082 2.030 ( -1.997 0.000 1.498) 2.497 2.040 ( -2.961 0.000 3.009) 4.222 2.048 ( 2.143 0.000 -0.440) 2.188 2.073 ( 3.499 0.000 -2.806) 4.485 2.187 ( 4.388 0.000 0.358) 4.403 2.226 ( 1.398 0.000 -2.707) 3.047 2.270 ( 0.387 0.000 0.226) 0.448 2.271 ( 1.796 0.000 -0.627) 1.903 2.334 ( -4.755 0.000 1.393) 4.954 2.377 ( -5.316 0.000 -0.371) 5.329 2.402 ( -0.344 0.000 3.141) 3.159 2.436 ( -0.298 0.000 -0.296) 0.420 2.486 ( -0.534 0.000 -3.759) 3.797 2.493 ( 4.866 0.000 -2.364) 5.410 2.521 ( 0.600 0.000 -2.156) 2.238 2.525 ( 4.015 0.000 -0.462) 4.041 2.579 ( -5.024 0.000 3.021) 5.862 2.604 ( -0.126 0.000 -4.613) 4.614 2.699 ( 0.531 0.000 -2.218) 2.281 2.708 ( -0.570 0.000 4.624) 4.659 2.731 ( 0.416 0.000 -0.967) 1.052 2.751 ( -0.439 0.000 2.884) 2.918 2.761 ( -1.551 0.000 2.180) 2.675 2.823 ( -1.062 0.000 2.004) 2.268 2.833 ( -1.961 0.000 -2.447) 3.135 2.867 ( -2.909 0.000 -1.668) 3.353 2.900 ( 3.664 0.000 -0.537) 3.703 2.941 ( -1.524 0.000 3.528) 3.843 3.016 ( -2.827 0.000 0.946) 2.981 3.032 ( -0.496 0.000 1.905) 1.968 3.038 ( -0.084 0.000 1.248) 1.251 3.079 ( 1.520 0.000 -0.367) 1.563 3.118 ( 2.091 0.000 -1.293) 2.459 3.152 ( 1.085 0.000 2.091) 2.356 3.165 ( -0.352 0.000 -2.303) 2.330 3.196 ( 1.610 0.000 -4.628) 4.900 3.239 ( -0.136 0.000 -2.143) 2.147 3.244 ( 1.582 0.000 -7.312) 7.482 3.282 ( -0.936 0.000 -2.741) 2.897 3.288 ( 0.944 0.000 1.681) 1.928 3.362 ( 2.065 0.000 -0.032) 2.065 3.384 ( 0.524 0.000 0.840) 0.990 3.393 ( -1.021 0.000 3.278) 3.433 3.448 ( -1.590 0.000 1.593) 2.251 3.489 ( 2.583 0.000 4.500) 5.189 3.546 ( -0.568 0.000 4.642) 4.676 3.620 ( -0.663 0.000 -1.759) 1.879 3.632 ( 4.577 0.000 -7.991) 9.209 3.656 ( -1.004 0.000 -5.673) 5.761 3.664 ( -0.946 0.000 -2.399) 2.579 3.704 ( -0.970 0.000 0.511) 1.096 3.765 ( -2.488 0.000 -0.817) 2.618 3.789 ( 2.230 0.000 3.834) 4.436 3.887 ( 0.168 0.000 -1.201) 1.213 3.922 ( 2.759 0.000 2.758) 3.901 3.955 ( 2.441 0.000 4.258) 4.908 3.987 ( -0.736 0.000 -1.663) 1.819 4.049 ( 1.151 0.000 -0.331) 1.198 4.077 ( -1.647 0.000 0.463) 1.710 4.124 ( 2.409 0.000 0.851) 2.554 4.140 ( -2.895 0.000 2.201) 3.637 4.148 ( 1.148 0.000 -0.932) 1.478 4.207 ( 1.007 0.000 -3.121) 3.280 4.214 ( 0.841 0.000 1.327) 1.571 4.265 ( 1.226 0.000 -0.549) 1.343 4.273 ( -2.399 0.000 0.313) 2.419 4.342 ( 1.516 0.000 0.751) 1.691 4.361 ( -0.858 0.000 -0.469) 0.978 4.412 ( 0.040 0.000 1.803) 1.803 4.420 ( 1.637 0.000 -0.268) 1.659 4.440 ( 0.202 0.000 0.597) 0.630 4.441 ( -1.568 0.000 -0.070) 1.570 4.822 ( -0.657 0.000 1.605) 1.734 4.895 ( 0.995 0.000 -0.640) 1.183 4.921 ( -1.517 0.000 0.671) 1.659 4.999 ( -0.515 0.000 -0.677) 0.850 5.089 ( -2.540 0.000 1.016) 2.736 5.135 ( -0.063 0.000 -1.681) 1.682 5.347 ( 1.603 0.000 -0.696) 1.748 5.457 ( 5.044 0.000 3.681) 6.245 5.557 ( 3.581 0.000 7.604) 8.405 5.638 ( -1.120 0.000 -2.773) 2.990 5.791 ( -2.626 0.000 0.632) 2.701 5.836 ( 1.463 0.000 -0.644) 1.598 5.841 ( -1.994 0.000 -3.388) 3.931 5.900 ( -1.340 0.000 1.534) 2.037 6.001 ( -10.184 0.000 -8.355) 13.172 6.143 ( -2.983 0.000 -0.024) 2.983 ======================= Grid point 71 (23/40) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( -4.057 5.993 11.208) 13.341 0.534 ( 6.581 9.413 8.105) 14.057 0.676 ( -0.611 2.232 -8.351) 8.665 0.816 ( -1.534 2.428 -11.563) 11.914 0.953 ( -7.578 16.078 19.691) 26.527 1.207 ( 3.658 -2.299 2.484) 4.983 1.312 ( 5.612 6.476 -7.200) 11.192 1.330 ( 0.891 -1.714 -1.764) 2.616 1.350 ( -5.001 -2.710 -6.616) 8.725 1.385 ( 1.532 -2.501 -6.077) 6.748 1.484 ( -0.806 2.595 4.281) 5.071 1.578 ( 0.440 0.536 -3.094) 3.171 1.621 ( -0.525 -3.481 5.931) 6.897 1.668 ( 1.001 2.374 -0.637) 2.654 1.714 ( -0.064 -2.229 1.340) 2.602 1.748 ( 2.819 -2.954 0.288) 4.093 1.816 ( -1.123 -1.304 -0.937) 1.960 1.832 ( -2.253 0.639 1.757) 2.928 1.912 ( 5.606 -3.187 1.191) 6.558 1.926 ( -3.572 -2.893 0.387) 4.613 1.972 ( -0.966 -0.224 2.101) 2.323 2.023 ( 1.090 -6.864 2.625) 7.429 2.046 ( -0.970 -1.409 -1.545) 2.306 2.105 ( 1.321 -1.775 1.673) 2.774 2.124 ( -2.217 -4.909 -2.957) 6.145 2.182 ( 1.314 -0.255 -1.599) 2.085 2.241 ( -0.861 -1.388 0.306) 1.662 2.265 ( -0.834 -2.961 1.300) 3.339 2.297 ( 0.006 -0.038 -0.837) 0.838 2.334 ( 3.662 -1.749 -2.168) 4.601 2.382 ( -3.007 -0.002 1.054) 3.186 2.417 ( 1.641 -1.560 -0.416) 2.302 2.450 ( -1.983 -1.304 1.528) 2.822 2.497 ( -0.601 -1.462 0.255) 1.601 2.515 ( -0.246 -1.814 0.280) 1.852 2.527 ( 0.202 -0.802 -2.010) 2.174 2.571 ( -0.669 -2.068 -1.001) 2.392 2.583 ( 1.424 -0.117 -4.415) 4.640 2.646 ( 1.676 -2.007 -0.260) 2.628 2.656 ( -0.145 -1.417 -0.312) 1.458 2.717 ( -1.188 -2.348 1.817) 3.197 2.754 ( -1.309 -2.307 -0.332) 2.673 2.801 ( -2.591 2.148 0.798) 3.459 2.823 ( 2.599 2.217 -1.077) 3.582 2.856 ( -0.863 1.155 0.467) 1.515 2.864 ( -0.221 0.844 -0.619) 1.069 2.901 ( 2.543 4.415 3.265) 6.051 2.977 ( -1.672 0.665 4.366) 4.722 2.989 ( 0.374 1.242 -1.247) 1.799 3.013 ( 0.177 -0.368 0.092) 0.419 3.045 ( 1.705 -2.182 1.966) 3.396 3.092 ( 0.069 2.961 -2.367) 3.791 3.108 ( -3.321 -1.207 0.141) 3.536 3.131 ( -1.989 0.825 -2.124) 3.025 3.158 ( 2.813 1.080 -2.086) 3.665 3.206 ( 2.608 -0.799 -0.858) 2.860 3.234 ( -0.195 0.686 -1.498) 1.659 3.270 ( -2.040 -0.860 0.420) 2.254 3.295 ( -0.882 2.630 -0.842) 2.899 3.338 ( 1.877 4.707 -1.984) 5.442 3.401 ( 0.412 1.475 3.749) 4.050 3.404 ( 2.674 0.003 1.452) 3.043 3.446 ( -2.086 -0.172 0.311) 2.116 3.456 ( 0.701 2.037 3.330) 3.966 3.502 ( -2.309 -0.276 0.671) 2.421 3.516 ( -1.510 -2.604 -2.138) 3.692 3.568 ( -1.653 -1.253 3.738) 4.275 3.587 ( 1.629 0.621 0.009) 1.743 3.632 ( -0.718 -0.608 -2.810) 2.964 3.655 ( 1.300 -2.672 -3.599) 4.667 3.721 ( 1.311 0.152 0.923) 1.610 3.751 ( 0.183 2.017 -2.502) 3.219 3.890 ( -0.415 0.693 2.452) 2.581 3.923 ( 1.554 0.500 -0.811) 1.823 3.977 ( 2.427 5.484 0.823) 6.053 3.986 ( 0.947 0.559 1.438) 1.810 4.020 ( -3.110 1.713 -1.224) 3.756 4.045 ( -1.597 -1.614 -1.910) 2.967 4.088 ( 1.459 0.038 1.650) 2.203 4.108 ( -1.335 0.135 -0.425) 1.408 4.129 ( 0.830 0.223 0.888) 1.236 4.156 ( -1.128 -0.305 -0.147) 1.178 4.217 ( 0.840 0.150 1.496) 1.722 4.239 ( 0.477 -0.461 2.051) 2.156 4.265 ( -0.481 0.884 -0.415) 1.089 4.273 ( -1.995 -0.590 1.607) 2.629 4.298 ( 0.950 0.963 -0.333) 1.393 4.332 ( 0.431 0.031 -0.551) 0.700 4.398 ( -1.137 0.184 -0.249) 1.179 4.409 ( 1.045 -1.163 -0.798) 1.756 4.442 ( 0.582 -0.888 1.580) 1.904 4.495 ( -0.550 -0.132 -2.601) 2.662 4.816 ( 0.465 -1.011 1.129) 1.585 4.829 ( -0.341 -1.937 0.199) 1.977 4.973 ( 0.540 0.327 0.744) 0.976 4.995 ( -1.140 2.257 -0.284) 2.544 5.088 ( -0.980 1.283 0.663) 1.746 5.130 ( 1.480 0.874 -2.105) 2.718 5.412 ( 1.117 2.862 3.132) 4.387 5.480 ( -3.791 3.722 -2.803) 6.006 5.567 ( -1.714 -0.096 1.401) 2.216 5.609 ( 1.220 -1.122 -2.060) 2.644 5.759 ( 0.327 -0.647 1.431) 1.604 5.797 ( 1.332 -1.132 -1.752) 2.475 5.861 ( 2.496 0.052 1.483) 2.904 5.888 ( -1.616 0.217 -0.625) 1.746 5.938 ( 2.301 -1.745 5.897) 6.566 6.048 ( -1.496 -2.129 -3.667) 4.497 ======================= Grid point 72 (24/40) ======================= q-point: ( 0.17 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 6.142 1.873 5.511) 8.462 0.646 ( 8.643 7.839 0.101) 11.669 0.719 ( 8.901 -1.576 -15.214) 17.697 0.820 ( 5.606 7.436 11.956) 15.155 1.045 ( -0.610 8.902 7.963) 11.959 1.202 ( -0.978 1.937 0.239) 2.183 1.287 ( -1.132 -3.523 0.779) 3.782 1.351 ( 7.992 5.875 -10.909) 14.744 1.372 ( 1.707 -0.853 -3.144) 3.677 1.439 ( 7.753 -0.152 3.868) 8.665 1.510 ( 0.592 0.342 0.535) 0.868 1.569 ( -2.548 3.463 0.631) 4.345 1.600 ( -3.853 -0.701 0.943) 4.028 1.615 ( 0.177 -0.176 -1.005) 1.036 1.682 ( -2.379 -0.745 -3.038) 3.930 1.753 ( -2.184 -1.495 0.091) 2.648 1.772 ( -2.985 -6.250 -2.820) 7.478 1.834 ( 1.288 -2.003 1.292) 2.710 1.894 ( -1.334 -3.515 -0.689) 3.822 1.949 ( -2.139 -2.977 3.603) 5.140 1.971 ( -1.077 0.218 0.156) 1.110 2.015 ( -1.535 -3.648 1.813) 4.354 2.085 ( 2.358 -2.811 -2.021) 4.189 2.112 ( -2.363 -1.268 -0.902) 2.830 2.139 ( 4.924 -2.340 0.970) 5.538 2.177 ( -1.587 -0.515 -3.465) 3.845 2.198 ( -3.824 -3.538 3.057) 6.041 2.267 ( 2.434 -2.498 0.698) 3.557 2.278 ( -1.376 -0.393 -2.226) 2.646 2.329 ( 0.398 -2.569 -2.753) 3.787 2.380 ( 0.436 -0.987 4.246) 4.381 2.395 ( -4.216 -2.297 2.394) 5.365 2.453 ( 1.485 2.026 -1.254) 2.808 2.470 ( -0.614 -2.230 -0.457) 2.358 2.509 ( -0.673 -1.028 2.261) 2.574 2.546 ( -1.021 -0.476 -1.118) 1.587 2.558 ( 2.463 0.087 -1.288) 2.781 2.581 ( 0.273 -2.635 0.351) 2.672 2.648 ( 2.233 -0.585 -2.193) 3.184 2.676 ( 1.543 -2.156 -0.116) 2.653 2.745 ( 0.281 -2.221 1.651) 2.781 2.758 ( 1.371 -1.049 2.420) 2.973 2.786 ( -0.362 1.614 0.418) 1.706 2.814 ( -1.913 1.533 0.699) 2.549 2.860 ( 2.264 3.011 -0.052) 3.768 2.899 ( 2.651 1.775 -1.640) 3.587 2.937 ( -0.781 -1.060 -0.369) 1.367 3.002 ( -2.733 -2.381 0.397) 3.647 3.021 ( 2.985 4.038 0.012) 5.021 3.027 ( 1.908 -0.051 -0.969) 2.140 3.037 ( -1.220 2.131 0.832) 2.592 3.059 ( 0.384 0.756 -0.453) 0.962 3.077 ( -0.116 -0.011 1.760) 1.764 3.145 ( -1.178 0.215 1.250) 1.731 3.156 ( -2.132 -1.408 0.112) 2.557 3.170 ( -1.802 -0.808 -3.742) 4.231 3.197 ( 2.162 1.791 -0.130) 2.810 3.261 ( -3.007 0.875 -0.516) 3.174 3.303 ( 1.036 1.569 1.852) 2.639 3.338 ( 1.008 1.522 -2.215) 2.870 3.354 ( -2.122 1.109 -0.991) 2.591 3.433 ( -1.926 -0.072 3.428) 3.933 3.449 ( -0.578 1.200 -1.212) 1.801 3.472 ( -1.731 2.704 0.471) 3.245 3.513 ( 1.681 -0.476 1.945) 2.614 3.529 ( 0.162 2.404 2.647) 3.580 3.546 ( -0.791 0.263 -1.034) 1.329 3.614 ( 1.738 -5.379 1.148) 5.768 3.630 ( 0.128 -1.213 -1.878) 2.240 3.637 ( 0.558 -1.123 -2.702) 2.979 3.680 ( -1.913 -0.384 0.105) 1.954 3.749 ( -0.696 3.691 -1.431) 4.020 3.863 ( -3.164 0.559 0.640) 3.276 3.927 ( -1.659 2.291 0.471) 2.868 3.944 ( 1.397 -0.888 -2.852) 3.298 3.976 ( -1.293 -2.780 -0.894) 3.194 4.015 ( -2.602 3.613 0.188) 4.457 4.044 ( 1.515 -0.301 1.655) 2.264 4.080 ( 0.382 0.293 0.469) 0.672 4.094 ( -3.123 1.316 -0.089) 3.390 4.130 ( -0.164 -1.263 1.037) 1.642 4.184 ( 1.087 -1.216 1.940) 2.535 4.213 ( -1.460 -0.415 -1.500) 2.135 4.239 ( -1.356 4.692 -0.260) 4.891 4.269 ( 1.494 -1.653 -1.102) 2.486 4.295 ( 0.006 1.350 -1.433) 1.969 4.305 ( 1.290 0.099 2.946) 3.218 4.347 ( 1.575 -0.223 -0.222) 1.606 4.373 ( -0.579 -0.081 0.221) 0.625 4.424 ( 0.855 -0.216 0.016) 0.881 4.447 ( -0.982 -0.682 -1.379) 1.825 4.470 ( -0.134 -0.065 1.111) 1.121 4.815 ( -0.444 -2.126 -0.174) 2.179 4.842 ( 0.782 -1.343 -0.005) 1.554 4.970 ( 0.228 1.629 -0.022) 1.645 5.018 ( 1.402 2.467 1.012) 3.013 5.098 ( 0.776 0.463 1.235) 1.530 5.138 ( 1.779 0.800 -2.013) 2.803 5.370 ( -4.113 3.039 -0.056) 5.114 5.458 ( -1.739 2.336 2.330) 3.730 5.568 ( 0.101 -0.025 1.946) 1.949 5.621 ( 0.286 -3.797 -1.794) 4.209 5.777 ( 0.602 1.399 -1.113) 1.887 5.798 ( 1.849 -0.646 -0.511) 2.024 5.863 ( 1.209 1.619 0.032) 2.021 5.904 ( 1.462 -0.529 0.818) 1.756 6.009 ( 2.466 -1.635 -4.356) 5.265 6.083 ( 5.591 -3.810 2.406) 7.181 ======================= Grid point 74 (25/40) ======================= q-point: ( 0.33 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 9.790 4.234 2.623) 10.984 0.760 ( 12.488 -2.784 -8.130) 15.160 0.855 ( 7.993 3.313 0.905) 8.700 1.029 ( 1.827 6.463 12.744) 14.406 1.089 ( -0.210 1.451 0.784) 1.663 1.187 ( -3.063 1.554 -2.158) 4.056 1.284 ( -2.942 3.518 1.846) 4.944 1.358 ( 2.608 -0.987 -1.809) 3.323 1.380 ( -0.017 1.894 0.757) 2.040 1.466 ( -3.642 0.815 0.096) 3.733 1.505 ( 3.551 0.118 -2.132) 4.143 1.507 ( 2.907 1.556 -9.781) 10.321 1.590 ( -1.631 -1.454 -4.299) 4.822 1.623 ( 3.796 1.509 -1.307) 4.289 1.670 ( 3.345 -0.590 -1.160) 3.589 1.726 ( -1.974 -2.271 -1.153) 3.222 1.760 ( 3.659 0.020 1.638) 4.008 1.814 ( -4.131 -1.536 0.546) 4.441 1.856 ( -0.757 -3.251 0.936) 3.467 1.931 ( -3.883 -2.322 -1.495) 4.765 1.952 ( -4.539 1.093 3.898) 6.082 1.997 ( 0.445 -4.861 -0.456) 4.902 2.064 ( -2.391 -1.929 1.989) 3.660 2.096 ( -1.965 0.051 -2.712) 3.349 2.121 ( 3.052 -4.910 -1.905) 6.088 2.155 ( -2.516 -4.396 1.202) 5.206 2.209 ( 0.798 -4.045 -1.050) 4.254 2.251 ( 3.629 -1.186 -0.432) 3.842 2.292 ( -1.507 -4.399 0.348) 4.664 2.339 ( 1.256 -3.161 -1.073) 3.567 2.376 ( 0.607 -1.770 3.206) 3.712 2.415 ( -1.174 -2.161 2.614) 3.589 2.435 ( -2.305 0.832 -1.581) 2.916 2.488 ( 1.702 0.820 -0.024) 1.890 2.531 ( 3.135 1.081 -0.387) 3.338 2.554 ( -1.256 -2.971 3.935) 5.088 2.581 ( -0.590 1.353 0.488) 1.555 2.599 ( 2.865 -0.671 0.802) 3.049 2.703 ( 2.686 2.672 -1.478) 4.066 2.715 ( 2.583 -0.608 -0.140) 2.657 2.756 ( -0.775 -0.016 2.613) 2.726 2.772 ( -1.170 -0.243 -0.357) 1.247 2.791 ( -1.085 0.924 0.667) 1.574 2.805 ( -0.914 0.642 4.594) 4.727 2.875 ( -0.669 -0.680 -2.285) 2.476 2.885 ( -0.258 4.014 -1.801) 4.407 2.929 ( -2.272 0.343 -1.176) 2.581 2.975 ( 0.487 -1.234 -0.435) 1.396 3.002 ( 2.248 1.167 -1.569) 2.980 3.007 ( -3.062 0.704 0.822) 3.248 3.059 ( 1.031 -0.073 -1.885) 2.150 3.066 ( -0.263 -2.149 -1.074) 2.417 3.096 ( 0.813 -0.676 0.207) 1.077 3.126 ( 0.721 -1.405 3.634) 3.962 3.143 ( -2.170 0.663 1.108) 2.525 3.178 ( -0.299 0.787 -2.336) 2.483 3.185 ( 0.008 2.618 3.441) 4.323 3.238 ( 0.474 -1.299 0.787) 1.591 3.302 ( -0.778 2.039 -1.132) 2.459 3.318 ( -1.661 1.867 -0.209) 2.507 3.323 ( -2.627 1.549 0.557) 3.100 3.405 ( -1.096 1.281 0.956) 1.938 3.420 ( -1.555 4.371 -2.231) 5.148 3.463 ( -0.948 0.382 2.450) 2.655 3.528 ( 0.055 0.572 -0.415) 0.709 3.554 ( 1.678 -0.056 -2.269) 2.823 3.564 ( 1.107 -1.001 4.068) 4.333 3.592 ( -1.705 0.558 -0.948) 2.029 3.606 ( 2.246 -1.816 -1.073) 3.082 3.664 ( 0.001 -2.915 1.223) 3.161 3.705 ( 0.472 -1.270 0.901) 1.627 3.724 ( 1.089 1.226 -1.495) 2.219 3.814 ( -3.133 -0.756 0.429) 3.251 3.899 ( -1.407 -1.218 -2.623) 3.216 3.925 ( -0.912 1.834 -0.998) 2.279 3.930 ( -1.520 0.621 -1.749) 2.400 4.001 ( 0.137 -0.993 0.333) 1.056 4.053 ( -0.377 -1.063 1.464) 1.848 4.084 ( 1.406 1.653 -0.073) 2.172 4.093 ( -0.590 0.218 1.518) 1.643 4.129 ( -1.029 -1.484 1.106) 2.117 4.171 ( -1.712 -1.201 -0.967) 2.304 4.199 ( -0.306 2.890 0.163) 2.911 4.215 ( 0.542 1.232 -2.342) 2.701 4.250 ( -0.590 -1.329 -1.605) 2.166 4.277 ( -1.135 0.673 0.512) 1.416 4.348 ( 0.461 1.828 1.062) 2.163 4.370 ( -0.070 0.090 1.174) 1.180 4.383 ( 1.603 0.479 0.019) 1.673 4.418 ( -0.093 -0.925 -0.919) 1.307 4.442 ( -0.868 0.269 0.355) 0.976 4.476 ( 0.719 0.616 -0.536) 1.088 4.811 ( 0.264 -2.149 0.034) 2.166 4.850 ( 0.597 -1.394 -0.635) 1.644 4.994 ( 1.540 2.267 0.586) 2.803 5.038 ( 0.013 2.853 0.432) 2.886 5.128 ( 0.803 0.307 0.993) 1.313 5.148 ( 1.121 0.213 -1.075) 1.568 5.323 ( -1.654 2.057 0.879) 2.782 5.413 ( -3.667 0.693 -0.203) 3.737 5.570 ( 0.401 -0.757 -1.916) 2.099 5.612 ( 0.155 -1.444 1.548) 2.122 5.796 ( 1.108 0.292 0.115) 1.151 5.835 ( 1.924 -0.638 0.498) 2.088 5.875 ( -0.347 2.261 -0.324) 2.310 5.952 ( 2.533 -0.597 -1.380) 2.946 6.050 ( 4.261 -2.926 0.586) 5.202 6.170 ( 2.738 -2.855 -0.063) 3.956 ======================= Grid point 75 (26/40) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -5.337 3.487 1.031) 6.458 0.877 ( 4.058 1.653 -4.619) 6.366 0.964 ( 1.041 1.383 1.575) 2.340 0.979 ( -3.577 -1.364 -0.294) 3.839 1.137 ( 0.630 2.988 4.178) 5.175 1.197 ( -0.446 1.559 0.584) 1.723 1.244 ( 0.005 3.182 5.495) 6.350 1.362 ( 0.100 0.550 -2.536) 2.597 1.393 ( 0.046 2.272 3.745) 4.381 1.420 ( -0.532 -1.290 -4.188) 4.414 1.470 ( 3.734 0.729 -6.893) 7.873 1.511 ( 0.831 2.881 -6.237) 6.920 1.611 ( -5.828 0.540 0.297) 5.861 1.627 ( 4.477 -1.351 3.339) 5.746 1.659 ( 1.097 -0.391 -2.458) 2.720 1.722 ( 1.832 -0.201 -3.974) 4.380 1.798 ( 2.353 1.200 1.377) 2.979 1.833 ( 0.545 -1.287 0.889) 1.657 1.842 ( -4.339 -0.312 0.134) 4.352 1.870 ( -1.860 -0.906 0.603) 2.154 1.903 ( 0.571 -2.205 1.962) 3.006 1.994 ( -1.168 -3.749 -4.318) 5.837 2.026 ( 1.335 -4.321 0.723) 4.580 2.055 ( -0.767 -5.310 0.526) 5.391 2.120 ( -2.831 -2.329 1.368) 3.913 2.166 ( 1.783 -3.822 -2.442) 4.874 2.238 ( 2.477 -5.527 2.441) 6.531 2.274 ( 0.517 -5.023 0.573) 5.082 2.310 ( -1.130 -3.388 0.417) 3.596 2.355 ( 1.417 -3.451 -0.920) 3.843 2.395 ( 0.723 -0.967 -0.105) 1.212 2.425 ( -0.088 0.934 0.145) 0.949 2.447 ( 0.432 1.407 2.539) 2.935 2.495 ( 0.016 -0.151 0.985) 0.997 2.522 ( -2.440 4.504 -2.197) 5.574 2.561 ( 3.292 0.631 -3.002) 4.500 2.590 ( 0.561 -3.907 3.129) 5.037 2.636 ( -1.552 0.265 -0.191) 1.586 2.671 ( -1.271 1.099 1.747) 2.424 2.722 ( -2.276 0.603 -1.254) 2.668 2.745 ( -0.407 1.454 0.745) 1.683 2.776 ( 0.620 2.673 0.548) 2.798 2.797 ( 0.411 -1.450 -1.042) 1.832 2.808 ( -1.080 0.599 -0.547) 1.351 2.825 ( -1.404 1.968 1.136) 2.672 2.862 ( -0.844 1.154 -0.705) 1.594 2.931 ( 1.931 1.964 2.493) 3.715 2.975 ( -0.931 0.572 0.259) 1.123 2.996 ( -0.702 -2.026 1.762) 2.775 3.039 ( 1.144 -0.426 -2.822) 3.075 3.043 ( -0.776 0.068 -0.499) 0.925 3.058 ( 0.852 0.048 -2.138) 2.302 3.101 ( -0.246 -1.600 1.001) 1.903 3.109 ( 1.350 -0.974 -0.132) 1.670 3.182 ( -0.711 1.667 3.851) 4.256 3.207 ( -1.018 0.162 2.934) 3.110 3.227 ( 2.968 -0.324 -0.640) 3.053 3.246 ( 1.208 2.072 -0.100) 2.400 3.292 ( -0.523 0.321 0.466) 0.771 3.300 ( -2.098 1.266 0.138) 2.454 3.333 ( 3.341 0.446 4.062) 5.278 3.377 ( 0.258 4.287 0.004) 4.294 3.404 ( -0.327 0.179 -0.720) 0.810 3.459 ( -2.444 -0.045 -3.883) 4.588 3.490 ( -1.502 -0.170 3.753) 4.046 3.526 ( -2.485 0.282 1.361) 2.847 3.567 ( 1.221 1.063 -3.538) 3.891 3.617 ( 0.816 -1.946 -1.419) 2.543 3.648 ( 1.024 -0.621 -0.353) 1.248 3.697 ( 2.742 1.457 -1.840) 3.609 3.706 ( 0.039 -0.795 3.050) 3.152 3.728 ( -0.066 -2.252 0.024) 2.253 3.766 ( -1.717 -2.580 0.502) 3.139 3.851 ( 0.458 2.039 -2.951) 3.616 3.898 ( 2.022 -2.829 -1.692) 3.867 3.920 ( -0.492 2.264 -1.069) 2.552 4.006 ( -0.074 0.483 2.407) 2.456 4.056 ( -1.088 0.701 -0.663) 1.454 4.080 ( -0.820 0.518 0.819) 1.270 4.122 ( -1.049 -1.738 1.738) 2.672 4.131 ( -1.165 0.512 -1.868) 2.260 4.139 ( 1.221 -2.528 0.783) 2.914 4.179 ( 0.453 0.539 -1.085) 1.294 4.199 ( 0.752 2.008 -1.394) 2.557 4.256 ( -1.280 -0.659 1.448) 2.042 4.270 ( 0.999 -1.764 -0.184) 2.035 4.362 ( -0.489 1.116 0.235) 1.240 4.369 ( 0.659 1.266 -0.224) 1.445 4.398 ( -0.303 0.415 1.323) 1.419 4.425 ( -0.126 1.021 0.020) 1.029 4.429 ( 0.869 0.002 0.035) 0.870 4.464 ( -0.591 1.405 -2.140) 2.628 4.821 ( 0.002 -1.860 0.770) 2.013 4.845 ( 0.014 -1.170 -1.170) 1.655 5.020 ( -0.134 2.485 1.002) 2.682 5.035 ( -0.320 2.626 -0.048) 2.646 5.140 ( -0.521 0.544 0.659) 1.001 5.156 ( 0.871 0.180 -0.643) 1.098 5.323 ( -0.242 1.775 1.766) 2.515 5.363 ( -0.237 0.491 -1.431) 1.531 5.592 ( 2.496 -1.027 0.280) 2.714 5.599 ( -2.350 -1.194 -0.310) 2.654 5.818 ( 0.790 1.132 1.141) 1.791 5.850 ( -1.210 1.242 -1.405) 2.232 5.879 ( 1.106 -0.424 2.010) 2.333 5.941 ( -0.763 -0.836 -3.100) 3.300 6.128 ( 1.310 -3.048 2.748) 4.308 6.180 ( -0.681 -3.198 -1.694) 3.682 ======================= Grid point 77 (27/40) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( -12.819 4.206 2.139) 13.660 0.717 ( -13.415 4.742 1.965) 14.363 0.922 ( -3.336 -0.353 -0.299) 3.368 1.039 ( -3.373 5.254 2.414) 6.694 1.163 ( -3.423 3.604 -1.776) 5.278 1.196 ( 1.937 -2.206 2.702) 3.990 1.294 ( -2.643 3.046 -2.185) 4.587 1.355 ( 3.618 1.795 3.502) 5.346 1.387 ( 1.710 3.676 -3.385) 5.281 1.417 ( 1.422 -0.272 -0.166) 1.458 1.453 ( 0.976 1.210 -4.248) 4.524 1.518 ( 3.556 0.416 1.573) 3.911 1.543 ( -3.413 -1.604 2.858) 4.732 1.595 ( -4.352 0.501 -7.157) 8.392 1.638 ( -2.727 2.070 -0.520) 3.463 1.711 ( 0.267 -2.184 -0.583) 2.276 1.749 ( 1.845 -1.571 1.962) 3.118 1.840 ( 0.157 -0.949 -0.011) 0.962 1.883 ( 3.165 -2.778 -0.203) 4.216 1.929 ( 3.897 -0.128 1.034) 4.034 1.945 ( 1.712 -4.738 0.858) 5.111 2.008 ( 1.926 -1.828 1.155) 2.896 2.038 ( 1.182 -4.351 1.374) 4.713 2.073 ( -0.714 -1.572 -0.239) 1.743 2.076 ( -2.681 -4.989 1.007) 5.753 2.180 ( 3.159 -5.826 -1.356) 6.764 2.245 ( -4.660 -0.539 1.018) 4.801 2.253 ( 0.992 -4.814 -3.951) 6.306 2.292 ( 1.464 -3.725 -0.258) 4.011 2.324 ( -4.702 -3.493 -0.781) 5.910 2.377 ( 2.418 -2.513 -0.147) 3.491 2.448 ( 0.082 0.258 -1.525) 1.548 2.479 ( 0.369 1.563 -0.035) 1.606 2.490 ( -0.303 1.152 3.524) 3.720 2.542 ( 1.367 1.268 0.739) 2.006 2.583 ( 0.965 1.666 -4.090) 4.521 2.604 ( -1.840 -3.392 1.584) 4.171 2.645 ( 0.476 -1.403 -2.121) 2.587 2.663 ( 1.188 -2.563 3.367) 4.396 2.711 ( -1.477 4.405 1.014) 4.756 2.747 ( -1.385 2.952 2.321) 4.003 2.755 ( -0.738 -0.965 -1.771) 2.148 2.789 ( 0.268 1.480 -0.072) 1.506 2.815 ( 1.300 1.260 1.427) 2.305 2.854 ( 2.826 1.301 2.024) 3.712 2.862 ( -1.094 1.690 2.059) 2.880 2.930 ( -1.616 1.417 -1.819) 2.816 2.967 ( -1.665 -0.467 0.880) 1.940 2.977 ( -3.097 0.539 -2.394) 3.952 3.013 ( 1.807 -1.109 0.725) 2.240 3.040 ( -0.175 -0.979 0.381) 1.065 3.086 ( 2.375 2.401 -0.142) 3.380 3.114 ( 3.198 -1.765 -2.219) 4.274 3.138 ( -4.545 -1.565 -0.861) 4.883 3.161 ( 3.065 0.637 0.010) 3.131 3.195 ( -1.918 -2.403 0.130) 3.077 3.234 ( -0.846 -0.013 0.591) 1.032 3.273 ( 1.921 2.286 0.067) 2.987 3.290 ( 0.825 1.573 2.099) 2.750 3.300 ( 0.379 2.529 -1.439) 2.934 3.323 ( 0.377 1.255 -1.763) 2.197 3.387 ( 0.257 0.096 -1.077) 1.111 3.402 ( -0.876 0.623 0.640) 1.251 3.459 ( -0.687 2.689 -0.378) 2.801 3.515 ( -2.536 -4.086 2.448) 5.396 3.536 ( -0.112 0.811 2.022) 2.182 3.566 ( 0.678 0.137 1.552) 1.699 3.617 ( 5.294 0.753 -1.507) 5.555 3.655 ( -0.423 -1.238 -1.318) 1.857 3.668 ( -1.198 -2.221 -1.361) 2.867 3.717 ( 0.420 -1.199 0.801) 1.502 3.743 ( 2.635 0.215 -2.903) 3.926 3.815 ( 2.182 -1.106 1.004) 2.645 3.853 ( 2.895 0.629 -0.489) 3.002 3.885 ( -0.484 2.688 -1.569) 3.150 3.943 ( 2.367 1.521 0.324) 2.832 4.020 ( -0.851 1.298 -1.815) 2.388 4.051 ( -0.720 0.541 1.981) 2.176 4.069 ( -1.747 -0.396 1.187) 2.149 4.083 ( 0.828 -0.597 1.564) 1.867 4.124 ( -0.567 -0.778 0.710) 1.196 4.173 ( 1.381 -0.491 0.698) 1.623 4.191 ( 0.274 0.459 -0.347) 0.638 4.212 ( -1.292 -0.781 -1.067) 1.849 4.217 ( 1.670 -0.737 -0.288) 1.848 4.287 ( 0.133 -1.149 -0.181) 1.171 4.354 ( -1.078 0.552 0.388) 1.272 4.386 ( -0.110 1.173 -0.361) 1.232 4.400 ( -0.424 -1.194 -0.749) 1.472 4.410 ( -0.976 1.296 -0.027) 1.623 4.437 ( 1.284 1.282 0.303) 1.840 4.461 ( 1.131 1.155 0.572) 1.715 4.812 ( -1.225 -1.032 0.010) 1.602 4.840 ( 0.012 -1.650 0.011) 1.650 5.002 ( -1.717 2.011 0.025) 2.644 5.032 ( -0.812 2.094 0.690) 2.350 5.128 ( -1.430 0.677 0.568) 1.681 5.159 ( 0.343 0.809 -1.197) 1.486 5.336 ( 0.541 1.160 0.374) 1.333 5.389 ( 3.208 2.423 0.848) 4.108 5.546 ( -1.911 0.663 -0.058) 2.023 5.639 ( 1.342 -3.048 -0.440) 3.359 5.808 ( -1.543 1.278 -0.827) 2.168 5.850 ( 0.866 1.676 1.669) 2.519 5.872 ( -2.442 -1.017 -2.784) 3.840 5.903 ( -1.276 -0.475 2.144) 2.539 6.104 ( -4.973 -4.726 -3.130) 7.540 6.150 ( -1.568 -2.603 1.840) 3.553 ======================= Grid point 78 (28/40) ======================= q-point: (-0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( -10.546 6.874 7.727) 14.771 0.509 ( -12.156 12.461 -0.672) 17.421 0.812 ( -3.664 -3.381 -6.007) 7.806 0.936 ( -13.639 13.151 15.215) 24.300 1.008 ( -8.647 3.862 -3.779) 10.196 1.200 ( 2.659 4.455 -5.581) 7.620 1.318 ( 0.680 1.607 -3.412) 3.832 1.337 ( 0.788 -2.061 -1.041) 2.439 1.382 ( -1.019 -1.850 -3.546) 4.127 1.451 ( 1.830 -2.436 -1.363) 3.337 1.475 ( -0.394 2.002 4.248) 4.713 1.538 ( 2.527 -0.982 3.908) 4.756 1.576 ( 1.083 -0.051 -1.082) 1.532 1.623 ( 7.907 1.548 -0.882) 8.105 1.663 ( 5.880 -2.248 5.103) 8.103 1.694 ( -4.869 -1.606 -2.634) 5.764 1.754 ( 0.811 -1.932 0.628) 2.188 1.855 ( -1.238 -0.713 -1.777) 2.280 1.914 ( 3.543 -4.053 -1.888) 5.705 1.951 ( -3.159 -0.745 3.139) 4.515 1.971 ( 0.648 -3.263 0.328) 3.343 2.016 ( -2.759 -3.136 1.596) 4.472 2.063 ( -0.749 -1.249 3.003) 3.337 2.080 ( 1.794 -1.882 -1.320) 2.916 2.110 ( 2.778 -3.313 1.979) 4.755 2.159 ( -0.131 -1.514 2.239) 2.706 2.238 ( 1.753 -3.043 -3.279) 4.804 2.258 ( 1.917 -2.536 -1.708) 3.609 2.290 ( 1.213 -3.540 -0.653) 3.798 2.320 ( -0.061 -3.403 0.014) 3.403 2.405 ( -0.393 0.277 0.891) 1.013 2.427 ( -0.230 -2.997 -1.656) 3.432 2.464 ( -2.687 -0.188 0.465) 2.733 2.488 ( 1.135 0.255 -0.661) 1.338 2.537 ( -0.587 -1.210 -2.582) 2.912 2.563 ( 1.309 1.261 -1.698) 2.487 2.582 ( -4.131 -0.812 1.148) 4.364 2.616 ( 1.419 -0.032 -2.914) 3.241 2.659 ( -2.884 0.041 -0.495) 2.926 2.667 ( 0.319 -1.602 -3.543) 3.901 2.738 ( -1.448 -1.928 2.191) 3.259 2.766 ( -1.190 -0.505 1.492) 1.974 2.801 ( 1.147 1.414 1.596) 2.422 2.830 ( -1.866 0.455 1.817) 2.644 2.858 ( -2.265 2.818 2.553) 4.426 2.866 ( -0.519 0.937 -3.826) 3.973 2.901 ( -2.605 0.037 -0.051) 2.606 2.932 ( 2.076 3.246 3.024) 4.898 2.986 ( -0.143 -0.743 0.908) 1.182 3.017 ( -0.239 0.162 -0.055) 0.294 3.069 ( 2.047 -0.854 1.750) 2.825 3.081 ( -0.595 -0.628 -1.739) 1.942 3.114 ( 0.545 1.115 -0.537) 1.352 3.131 ( -0.672 -1.472 -0.581) 1.720 3.179 ( 2.029 0.227 -1.222) 2.380 3.192 ( 0.398 -1.387 -2.319) 2.731 3.253 ( 0.778 1.862 1.367) 2.438 3.271 ( 0.246 0.133 -4.891) 4.899 3.298 ( 2.241 3.058 -1.276) 4.000 3.318 ( 0.908 2.564 0.825) 2.842 3.366 ( 0.741 1.037 -0.877) 1.547 3.394 ( 0.317 2.498 2.815) 3.777 3.408 ( 0.371 0.644 2.518) 2.625 3.427 ( -1.374 0.049 3.468) 3.731 3.514 ( -0.694 0.188 2.460) 2.562 3.535 ( 0.161 -2.291 1.854) 2.952 3.577 ( -0.746 -1.011 -1.236) 1.763 3.580 ( -1.752 -1.659 -2.320) 3.348 3.663 ( 1.545 -1.036 -2.874) 3.424 3.683 ( 1.056 -0.656 0.030) 1.244 3.707 ( -1.642 0.320 -1.887) 2.522 3.762 ( 2.932 0.569 -4.708) 5.575 3.835 ( 0.975 2.412 2.439) 3.566 3.896 ( 2.642 -0.602 0.424) 2.743 3.948 ( 2.640 2.921 2.100) 4.463 3.953 ( -0.580 2.118 -1.751) 2.808 4.011 ( 2.622 1.718 1.397) 3.432 4.046 ( -0.645 -0.916 2.500) 2.739 4.087 ( 0.665 -1.578 -1.430) 2.231 4.104 ( -1.985 0.263 1.427) 2.459 4.134 ( 1.954 -0.047 -0.508) 2.019 4.170 ( -0.356 1.813 -0.023) 1.848 4.206 ( 0.629 -0.262 0.587) 0.899 4.213 ( -0.765 -0.527 2.372) 2.547 4.247 ( 2.090 0.218 -0.885) 2.280 4.278 ( -0.792 1.011 0.511) 1.383 4.326 ( -2.747 0.688 0.425) 2.864 4.355 ( -1.657 -0.914 -0.070) 1.894 4.377 ( 0.215 -1.659 -0.277) 1.696 4.421 ( 0.736 -0.797 0.001) 1.085 4.440 ( -1.112 0.289 -0.561) 1.279 4.500 ( 2.395 0.707 -0.888) 2.651 4.800 ( -0.292 -0.560 0.811) 1.028 4.835 ( -0.547 -1.967 0.175) 2.049 4.975 ( -0.907 0.797 -0.318) 1.248 5.018 ( -1.706 1.627 1.146) 2.621 5.107 ( -1.377 1.551 0.391) 2.110 5.141 ( -0.116 0.619 -1.986) 2.083 5.361 ( 1.656 2.525 0.673) 3.094 5.485 ( 4.576 2.354 1.826) 5.460 5.546 ( 0.769 0.464 1.951) 2.148 5.629 ( -0.071 -1.638 -1.653) 2.328 5.768 ( -1.957 -0.238 -0.019) 1.971 5.809 ( -2.194 -0.690 -2.333) 3.276 5.873 ( -1.903 1.469 -0.219) 2.414 5.892 ( -0.341 -0.473 1.628) 1.729 5.947 ( -7.184 -2.444 -0.095) 7.589 6.116 ( -2.921 -2.465 -0.412) 3.844 ======================= Grid point 79 (29/40) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( -3.018 13.958 -2.849) 14.562 0.661 ( 4.031 6.460 -5.425) 9.349 0.862 ( 2.236 11.738 1.723) 12.072 0.905 ( -1.025 5.777 -2.509) 6.382 1.128 ( -1.821 -1.509 3.955) 4.608 1.177 ( -2.251 -4.330 0.823) 4.949 1.203 ( -1.421 -6.262 -2.456) 6.875 1.278 ( 1.193 -2.908 -1.303) 3.403 1.366 ( -1.124 4.068 3.285) 5.348 1.460 ( 2.184 0.569 3.643) 4.285 1.513 ( 0.343 -2.623 4.430) 5.160 1.538 ( -0.801 1.956 0.249) 2.128 1.608 ( 1.853 0.779 -1.000) 2.246 1.673 ( 1.702 -1.054 -1.134) 2.301 1.710 ( -2.270 -0.313 1.133) 2.557 1.741 ( 1.741 3.924 -0.496) 4.322 1.765 ( 3.033 -4.423 -0.091) 5.363 1.816 ( -2.608 0.710 -3.268) 4.241 1.867 ( 1.986 0.125 -1.514) 2.501 1.878 ( -3.234 1.467 -0.410) 3.575 1.903 ( -2.163 -4.559 4.690) 6.889 1.975 ( 0.867 -0.978 1.935) 2.335 1.995 ( 0.975 -3.921 -2.056) 4.534 2.032 ( -1.597 -4.686 -2.086) 5.372 2.096 ( 0.003 0.240 3.900) 3.908 2.177 ( 1.956 0.063 -3.291) 3.829 2.194 ( 0.484 -3.164 0.737) 3.284 2.224 ( -0.161 -4.498 1.230) 4.666 2.245 ( 1.103 -0.638 -0.906) 1.564 2.308 ( 1.796 -1.285 -3.385) 4.042 2.360 ( -1.830 -1.806 2.573) 3.637 2.390 ( 0.540 0.651 0.484) 0.974 2.422 ( -2.351 -0.399 1.796) 2.985 2.461 ( -0.933 -3.509 3.843) 5.287 2.475 ( -2.119 -1.608 0.248) 2.672 2.518 ( -1.639 -2.703 -0.131) 3.164 2.524 ( 0.934 0.189 -2.669) 2.834 2.576 ( 0.354 0.022 -3.688) 3.705 2.623 ( 2.727 0.075 -1.063) 2.928 2.648 ( 0.484 0.091 -1.531) 1.609 2.675 ( -0.164 -1.932 -2.100) 2.858 2.689 ( 0.935 -2.404 -2.597) 3.661 2.843 ( -3.154 -0.407 1.395) 3.473 2.850 ( 0.426 -1.338 0.170) 1.415 2.863 ( 1.630 3.166 2.105) 4.137 2.906 ( 0.185 3.458 -0.266) 3.473 2.963 ( 0.404 0.962 -0.552) 1.181 2.977 ( 1.374 1.183 3.500) 3.942 3.008 ( 0.388 0.078 -2.318) 2.351 3.034 ( 0.232 0.094 0.292) 0.384 3.062 ( -1.336 -1.452 1.006) 2.215 3.086 ( -0.557 3.227 0.518) 3.316 3.133 ( 0.556 0.874 -2.266) 2.492 3.150 ( 0.874 0.080 -1.176) 1.467 3.167 ( 1.522 -1.116 1.132) 2.201 3.212 ( -0.574 2.467 -0.902) 2.689 3.223 ( -2.547 -1.691 -0.103) 3.059 3.252 ( 0.865 1.027 -2.563) 2.893 3.333 ( -2.031 -1.377 0.423) 2.490 3.375 ( 2.422 -2.107 -1.443) 3.519 3.411 ( -0.447 2.020 1.287) 2.437 3.425 ( -1.328 1.823 3.734) 4.363 3.452 ( 0.065 3.518 -1.184) 3.712 3.482 ( 0.523 -0.608 2.859) 2.969 3.485 ( -1.014 -0.331 -0.500) 1.178 3.545 ( 0.862 1.829 3.597) 4.126 3.565 ( -0.734 1.472 -0.894) 1.872 3.578 ( -0.870 -1.466 -1.258) 2.118 3.614 ( 0.641 0.768 -0.461) 1.101 3.651 ( -1.008 0.999 -2.582) 2.947 3.695 ( -1.124 -2.038 2.429) 3.364 3.745 ( 2.708 -3.141 -2.051) 4.627 3.921 ( 0.870 1.592 1.103) 2.123 3.956 ( 1.314 1.828 0.100) 2.253 3.971 ( 0.561 -0.171 -1.953) 2.039 3.978 ( -2.282 -1.820 -2.239) 3.678 4.062 ( -1.681 -0.917 2.005) 2.772 4.073 ( 1.306 -1.000 0.539) 1.731 4.103 ( 0.653 4.388 1.988) 4.861 4.140 ( -0.291 3.182 -1.169) 3.402 4.148 ( 0.507 1.917 1.267) 2.353 4.189 ( 0.447 -0.109 -1.502) 1.571 4.206 ( -0.845 2.398 1.059) 2.755 4.230 ( 0.386 -0.330 1.290) 1.387 4.251 ( -3.476 -0.682 1.337) 3.786 4.281 ( 0.183 -0.203 1.503) 1.528 4.326 ( 0.156 1.973 -0.103) 1.982 4.348 ( 2.275 0.599 -1.238) 2.658 4.376 ( 1.276 -1.593 0.673) 2.149 4.400 ( -1.371 -0.356 -1.365) 1.967 4.418 ( 1.568 -1.254 0.383) 2.044 4.455 ( -0.990 -2.977 -2.156) 3.807 4.813 ( -0.560 0.455 0.928) 1.176 4.822 ( 0.264 0.351 0.184) 0.476 4.979 ( 0.257 0.542 2.033) 2.120 5.013 ( -0.492 -0.268 0.190) 0.592 5.116 ( -0.740 1.490 -0.676) 1.796 5.144 ( 1.141 0.392 -2.011) 2.345 5.471 ( 0.382 2.406 2.150) 3.250 5.535 ( -1.515 0.150 -3.414) 3.738 5.590 ( -0.741 2.294 0.634) 2.492 5.609 ( 0.570 1.664 -0.852) 1.954 5.759 ( 0.228 0.364 0.744) 0.859 5.781 ( 0.240 -0.682 -1.143) 1.353 5.860 ( 2.236 0.152 2.073) 3.053 5.883 ( -0.517 -0.618 1.264) 1.499 5.931 ( -0.017 0.780 1.656) 1.831 6.002 ( -1.043 -2.277 -3.033) 3.933 ======================= Grid point 80 (30/40) ======================= q-point: ( 0.17 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 7.566 11.115 2.425) 13.662 0.761 ( 10.230 6.260 -6.069) 13.442 0.890 ( 3.175 12.691 -2.004) 13.235 0.962 ( 5.295 5.008 2.457) 7.692 1.124 ( -2.378 0.825 2.104) 3.281 1.173 ( 0.863 -6.532 0.714) 6.628 1.233 ( 4.144 -2.411 6.877) 8.383 1.317 ( 5.000 -2.275 -3.270) 6.393 1.410 ( 0.090 -0.862 3.015) 3.137 1.436 ( -2.723 -1.362 -4.700) 5.600 1.515 ( -7.077 -0.930 1.089) 7.221 1.572 ( 3.200 -3.343 -0.938) 4.722 1.604 ( -0.456 0.185 -1.925) 1.987 1.637 ( -1.203 0.831 -0.929) 1.733 1.666 ( 0.992 0.547 -2.124) 2.407 1.713 ( 0.486 -1.458 -1.737) 2.320 1.738 ( -4.648 3.153 3.849) 6.809 1.816 ( 1.541 2.547 -2.341) 3.787 1.853 ( 0.016 -0.812 -0.323) 0.874 1.891 ( -0.020 -0.130 2.649) 2.652 1.937 ( -2.189 -3.507 2.891) 5.045 1.977 ( -0.803 -1.865 -0.082) 2.033 2.001 ( 0.842 -3.550 1.358) 3.893 2.030 ( -0.749 -4.080 -0.747) 4.215 2.127 ( -1.757 -2.617 -0.218) 3.159 2.150 ( 0.969 -0.551 -2.206) 2.472 2.189 ( 0.282 0.946 -3.700) 3.829 2.215 ( 0.858 -1.389 0.944) 1.886 2.226 ( -2.189 -4.984 -0.734) 5.493 2.277 ( -0.119 -1.740 -2.376) 2.947 2.346 ( -2.814 -0.197 1.242) 3.082 2.386 ( -3.001 1.066 4.670) 5.653 2.430 ( 1.220 -1.504 1.791) 2.638 2.464 ( 0.858 -0.790 0.168) 1.179 2.490 ( -0.098 -1.204 1.080) 1.621 2.519 ( 0.633 -1.953 2.271) 3.062 2.539 ( 1.628 -0.921 -0.556) 1.951 2.577 ( 2.551 0.453 -1.881) 3.201 2.634 ( 2.737 0.066 -2.702) 3.846 2.665 ( 0.981 -3.843 -0.524) 4.001 2.673 ( 2.924 0.982 -0.486) 3.122 2.725 ( 4.298 -1.185 -0.333) 4.471 2.824 ( -0.950 0.216 1.496) 1.786 2.853 ( -1.429 3.331 -2.826) 4.596 2.888 ( 1.129 -1.433 2.735) 3.288 2.925 ( 2.189 1.976 1.277) 3.214 2.958 ( -1.103 2.144 -2.485) 3.462 2.987 ( -2.313 0.275 0.180) 2.336 3.009 ( 1.301 -1.484 -2.544) 3.220 3.030 ( -1.096 -1.131 1.359) 2.080 3.057 ( 1.087 -0.044 -0.314) 1.132 3.086 ( 0.238 -0.062 0.744) 0.783 3.111 ( -1.465 -0.965 -0.939) 1.990 3.145 ( -1.412 -0.522 1.567) 2.173 3.158 ( -0.355 3.969 -3.510) 5.311 3.181 ( -1.300 2.467 1.120) 3.005 3.229 ( -0.523 0.818 1.057) 1.435 3.240 ( 0.150 -0.688 0.306) 0.768 3.326 ( 0.512 1.100 1.619) 2.023 3.361 ( -1.172 -0.111 -0.771) 1.407 3.411 ( -2.253 2.502 -0.260) 3.377 3.448 ( 2.047 0.367 -1.203) 2.403 3.468 ( -1.760 0.499 3.966) 4.368 3.476 ( 0.897 -3.107 1.197) 3.448 3.514 ( -0.697 0.404 -0.787) 1.126 3.526 ( 2.105 0.666 -0.044) 2.208 3.543 ( -3.486 -0.079 -0.187) 3.492 3.580 ( 1.005 1.640 1.589) 2.495 3.612 ( -2.953 -0.851 -0.355) 3.094 3.640 ( 1.527 1.487 -1.438) 2.571 3.665 ( -1.238 -0.791 0.638) 1.602 3.768 ( 1.006 -1.667 -1.823) 2.668 3.906 ( -3.604 -2.010 -3.111) 5.168 3.921 ( -1.982 3.370 0.936) 4.021 3.925 ( -1.227 -2.111 0.180) 2.448 3.982 ( -2.508 2.280 1.743) 3.811 4.019 ( -1.698 0.066 -0.149) 1.706 4.075 ( 0.322 1.119 0.543) 1.285 4.096 ( -1.777 -2.342 0.225) 2.948 4.118 ( -2.159 4.272 -1.280) 4.955 4.154 ( -0.821 1.694 -0.118) 1.887 4.171 ( -0.098 1.250 -0.091) 1.258 4.207 ( -0.884 -0.900 -0.550) 1.376 4.235 ( 1.061 0.186 1.996) 2.268 4.280 ( 0.236 -0.401 3.243) 3.276 4.308 ( 0.345 0.482 0.547) 0.806 4.322 ( 0.092 -0.628 -1.552) 1.677 4.358 ( 1.679 0.121 -2.570) 3.072 4.379 ( 0.133 0.185 -0.028) 0.229 4.402 ( 1.078 -0.447 -1.226) 1.693 4.427 ( 1.100 -0.405 0.211) 1.191 4.456 ( 1.467 -1.153 0.081) 1.867 4.807 ( -0.832 0.763 0.586) 1.272 4.831 ( 0.440 -0.103 -0.091) 0.461 4.996 ( 0.780 1.164 -0.114) 1.406 5.038 ( 1.981 -0.239 0.707) 2.117 5.117 ( 0.493 1.229 0.842) 1.570 5.146 ( 1.271 0.015 -1.561) 2.013 5.434 ( -4.610 2.567 -0.118) 5.277 5.491 ( -3.228 0.069 1.603) 3.605 5.579 ( -0.433 0.928 0.426) 1.109 5.584 ( -1.181 0.305 -0.693) 1.403 5.797 ( 2.370 0.816 -0.589) 2.575 5.817 ( 3.003 1.933 -0.206) 3.578 5.868 ( 1.377 -0.844 -0.564) 1.711 5.905 ( 1.170 0.545 0.458) 1.369 5.972 ( 1.491 -1.466 -3.029) 3.680 6.019 ( 4.450 -2.514 2.931) 5.892 ======================= Grid point 82 (31/40) ======================= q-point: ( 0.33 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 6.676 6.562 -3.036) 9.841 0.861 ( 9.107 9.968 -1.307) 13.565 0.966 ( 5.683 6.991 -2.500) 9.350 1.058 ( -1.507 -3.286 3.387) 4.954 1.164 ( -1.728 3.048 4.615) 5.795 1.179 ( 0.873 -1.820 0.640) 2.117 1.309 ( 0.339 -0.051 -1.459) 1.499 1.358 ( -0.414 2.915 3.090) 4.268 1.398 ( 1.034 -3.007 -1.517) 3.523 1.423 ( 2.979 -5.765 -0.511) 6.509 1.503 ( -0.606 -0.168 0.934) 1.126 1.528 ( 3.370 0.743 -2.659) 4.356 1.583 ( -0.179 1.946 1.672) 2.572 1.641 ( 2.282 -0.188 -2.556) 3.431 1.674 ( 1.568 1.195 -2.568) 3.238 1.715 ( 1.094 -0.129 -1.652) 1.986 1.757 ( 0.890 -0.802 0.053) 1.200 1.793 ( -0.567 -0.554 2.156) 2.297 1.817 ( -4.952 -4.843 -3.750) 7.876 1.854 ( -0.208 2.190 0.445) 2.245 1.921 ( -3.473 -3.323 0.739) 4.863 1.935 ( -2.066 -1.564 -1.794) 3.152 1.987 ( -4.064 -3.948 2.956) 6.390 2.040 ( 0.350 -3.604 -0.489) 3.654 2.073 ( -0.482 -3.383 0.108) 3.419 2.107 ( -5.956 -1.180 0.624) 6.103 2.144 ( 0.603 -1.204 -3.689) 3.927 2.212 ( 1.206 -1.883 -1.977) 2.985 2.219 ( 1.408 -1.456 -2.784) 3.443 2.270 ( 0.610 -3.165 -1.262) 3.462 2.365 ( 2.607 0.877 2.756) 3.894 2.395 ( -2.796 0.484 7.164) 7.705 2.449 ( -2.633 -0.913 0.486) 2.829 2.477 ( 0.697 -2.697 1.952) 3.401 2.502 ( 2.173 -0.425 -1.150) 2.495 2.532 ( 1.399 -0.148 -1.210) 1.856 2.607 ( 2.276 1.559 -1.609) 3.194 2.617 ( 3.943 0.529 1.224) 4.162 2.666 ( 2.427 -2.164 -0.007) 3.252 2.718 ( 1.600 -1.409 0.674) 2.236 2.739 ( 3.517 0.667 -0.159) 3.583 2.776 ( 0.188 -0.827 1.228) 1.493 2.817 ( 1.561 1.344 0.251) 2.075 2.833 ( -0.379 -0.354 1.957) 2.025 2.891 ( -3.159 3.199 0.848) 4.575 2.912 ( -0.961 0.285 -1.959) 2.200 2.943 ( -0.981 -1.163 0.368) 1.565 2.970 ( 1.020 1.272 -0.815) 1.823 3.013 ( 1.179 -1.605 -0.118) 1.995 3.022 ( -1.929 -0.579 -0.528) 2.082 3.047 ( -0.478 1.147 -0.815) 1.486 3.085 ( -0.267 2.431 -2.077) 3.209 3.090 ( 2.006 0.346 -0.985) 2.262 3.120 ( 0.855 1.158 1.699) 2.227 3.174 ( -2.975 4.022 0.482) 5.026 3.208 ( -1.270 1.331 -0.107) 1.842 3.222 ( 2.151 0.856 2.473) 3.388 3.227 ( 0.319 -0.084 2.812) 2.832 3.299 ( -2.533 -0.339 -2.001) 3.246 3.336 ( -2.348 0.503 -0.260) 2.415 3.367 ( -2.613 0.443 0.029) 2.650 3.433 ( -0.264 1.043 -1.319) 1.702 3.465 ( -3.464 -0.126 2.127) 4.067 3.484 ( 0.990 -1.794 -1.419) 2.492 3.513 ( 0.924 -2.576 0.992) 2.911 3.516 ( -1.240 0.281 -0.476) 1.358 3.557 ( 0.234 -2.186 1.740) 2.804 3.590 ( 0.007 2.150 1.091) 2.411 3.604 ( 2.123 -0.270 1.066) 2.391 3.635 ( 0.357 1.806 -0.778) 1.998 3.680 ( -0.675 -0.856 1.236) 1.648 3.734 ( -0.555 -0.662 -2.646) 2.784 3.835 ( -2.832 -0.681 -2.255) 3.684 3.844 ( -3.383 1.515 -0.612) 3.757 3.929 ( -2.020 -1.343 2.948) 3.818 3.965 ( 1.002 -1.369 1.602) 2.334 4.009 ( -2.620 1.705 -1.106) 3.316 4.036 ( -0.467 0.446 0.167) 0.667 4.068 ( -1.475 -0.809 0.933) 1.924 4.114 ( 0.441 0.721 -0.272) 0.888 4.133 ( -0.454 1.924 -0.990) 2.211 4.161 ( -0.364 0.713 0.036) 0.802 4.194 ( -0.516 -2.125 0.104) 2.189 4.245 ( 0.187 0.962 -3.927) 4.048 4.277 ( -0.869 2.649 -0.113) 2.790 4.293 ( -0.475 0.393 -1.256) 1.399 4.335 ( 0.104 -2.610 0.423) 2.646 4.369 ( 1.660 -2.460 -1.298) 3.239 4.386 ( 0.664 1.565 0.661) 1.824 4.416 ( 1.245 1.310 0.202) 1.818 4.452 ( -0.561 0.348 1.279) 1.440 4.479 ( 1.880 -0.256 -0.878) 2.091 4.801 ( -0.501 0.748 0.845) 1.235 4.834 ( 0.357 -0.442 -0.471) 0.738 5.027 ( 2.132 1.245 0.290) 2.486 5.065 ( 0.723 -0.091 -0.205) 0.757 5.140 ( 0.767 0.880 0.922) 1.487 5.155 ( 0.571 0.411 -0.024) 0.704 5.368 ( -2.601 1.963 0.683) 3.329 5.419 ( -4.722 -0.439 0.509) 4.769 5.568 ( 0.176 0.541 -0.425) 0.711 5.585 ( 0.098 -0.720 0.369) 0.815 5.832 ( 1.058 2.721 -0.170) 2.924 5.836 ( 1.668 0.791 0.142) 1.851 5.906 ( 1.058 -0.932 -0.910) 1.678 5.955 ( 1.720 2.846 -0.478) 3.360 5.983 ( 3.399 -3.533 0.190) 4.906 6.103 ( 2.531 -3.582 0.240) 4.393 ======================= Grid point 83 (32/40) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 4.144 4.990 -1.391) 6.633 0.938 ( 1.922 6.664 -1.995) 7.217 0.965 ( -7.369 0.669 0.530) 7.418 1.003 ( 3.709 2.798 -1.781) 4.975 1.171 ( 1.599 -0.896 -0.015) 1.833 1.219 ( -3.867 -3.774 -2.128) 5.807 1.294 ( 0.411 4.714 7.075) 8.511 1.375 ( 0.609 0.841 2.957) 3.134 1.439 ( -4.419 3.628 -2.758) 6.348 1.448 ( -1.044 -1.131 -1.726) 2.313 1.472 ( 3.037 2.805 3.318) 5.301 1.558 ( -1.030 1.921 -0.481) 2.232 1.575 ( -1.519 -2.803 0.921) 3.319 1.613 ( -0.093 -0.097 -2.561) 2.565 1.693 ( 2.904 0.738 -2.865) 4.146 1.715 ( 2.400 -0.453 -4.585) 5.195 1.750 ( 1.453 -5.762 0.998) 6.025 1.809 ( -0.223 -1.200 -0.421) 1.291 1.822 ( -3.283 -2.809 -1.903) 4.721 1.838 ( 0.312 1.808 1.300) 2.249 1.866 ( 0.646 -0.591 -0.729) 1.139 1.916 ( 0.492 -2.896 -2.449) 3.824 1.920 ( 2.790 -3.695 2.445) 5.236 1.972 ( -3.926 -4.725 -1.968) 6.450 2.091 ( -1.040 -1.385 2.798) 3.291 2.109 ( 1.346 -2.663 2.998) 4.230 2.143 ( 1.484 -2.588 0.440) 3.016 2.185 ( -1.140 -3.303 -2.156) 4.106 2.221 ( -0.152 -2.837 -1.166) 3.071 2.265 ( 1.509 -5.740 -2.199) 6.329 2.371 ( -4.855 -0.551 1.382) 5.078 2.428 ( 2.391 -1.829 -0.964) 3.161 2.470 ( -0.278 0.244 5.737) 5.749 2.506 ( -1.045 -0.389 0.775) 1.358 2.544 ( 1.820 0.503 2.844) 3.414 2.557 ( 1.924 1.154 -0.813) 2.386 2.604 ( 3.304 2.058 -2.264) 4.503 2.642 ( -5.129 0.465 -2.107) 5.565 2.696 ( 2.246 2.354 -0.787) 3.348 2.729 ( 1.146 0.967 -3.440) 3.753 2.775 ( 1.723 0.456 2.215) 2.843 2.788 ( -2.129 0.525 2.256) 3.146 2.807 ( -1.522 -1.211 1.024) 2.198 2.817 ( -0.375 0.362 -0.114) 0.534 2.875 ( -0.549 2.448 -0.240) 2.520 2.897 ( -0.294 2.157 -0.520) 2.238 2.956 ( 0.465 -1.280 0.577) 1.479 2.960 ( -1.003 0.453 1.862) 2.163 3.003 ( -0.080 1.077 1.364) 1.740 3.017 ( 0.934 -1.329 -1.866) 2.474 3.048 ( 2.043 0.106 -1.038) 2.294 3.061 ( -1.495 0.306 -2.660) 3.067 3.088 ( -3.283 2.141 0.314) 3.932 3.112 ( 2.406 0.972 -1.630) 3.064 3.182 ( 0.281 -1.310 1.787) 2.234 3.208 ( -0.792 0.456 -0.030) 0.915 3.234 ( -0.187 -0.102 1.663) 1.676 3.278 ( 2.172 0.944 -0.711) 2.472 3.299 ( -1.037 1.108 1.521) 2.148 3.316 ( 1.275 0.486 2.053) 2.465 3.359 ( 3.285 0.467 2.653) 4.248 3.421 ( -1.112 1.485 0.210) 1.867 3.445 ( -1.472 0.409 4.172) 4.443 3.458 ( -4.787 -1.277 -3.282) 5.943 3.496 ( 0.379 4.133 -1.601) 4.448 3.524 ( 0.034 -1.944 -0.396) 1.984 3.563 ( 2.213 -1.141 0.701) 2.587 3.577 ( -1.193 -0.687 0.536) 1.477 3.621 ( 0.314 -2.545 -0.114) 2.567 3.667 ( -1.557 -1.509 -0.987) 2.382 3.705 ( 0.170 -0.309 -0.583) 0.682 3.707 ( 0.401 -2.139 0.966) 2.381 3.749 ( 2.292 3.058 -0.459) 3.850 3.820 ( 0.113 -2.549 -4.552) 5.219 3.943 ( 0.269 3.434 4.349) 5.547 3.968 ( -1.068 -1.925 2.555) 3.373 3.986 ( 0.184 -0.551 -0.808) 0.995 4.032 ( -0.917 2.673 0.513) 2.872 4.094 ( 0.954 -1.098 0.575) 1.564 4.107 ( 0.184 1.024 -0.871) 1.357 4.127 ( 1.725 0.605 -0.863) 2.021 4.154 ( -1.179 0.814 -2.017) 2.474 4.196 ( -0.953 0.584 -0.764) 1.354 4.198 ( 0.896 -3.276 0.921) 3.518 4.248 ( -0.587 0.764 -1.199) 1.538 4.266 ( -0.851 1.625 -2.504) 3.104 4.328 ( -0.761 -2.172 0.406) 2.337 4.366 ( 0.807 -1.219 -2.358) 2.775 4.420 ( 0.931 0.360 1.171) 1.539 4.442 ( -0.085 0.047 -0.548) 0.556 4.451 ( 0.125 2.023 2.078) 2.903 4.487 ( 0.226 0.712 -1.190) 1.405 4.808 ( -0.286 0.376 1.331) 1.413 4.832 ( 0.055 -0.366 -0.734) 0.822 5.054 ( -0.516 0.947 0.625) 1.247 5.065 ( 0.052 0.488 -0.235) 0.544 5.156 ( -0.440 0.857 0.669) 1.173 5.164 ( 0.746 0.462 0.074) 0.881 5.356 ( -0.541 1.046 0.964) 1.522 5.369 ( 0.208 0.037 -0.133) 0.249 5.577 ( 0.677 -0.123 0.210) 0.719 5.582 ( -0.548 -0.262 -0.154) 0.627 5.847 ( 0.419 0.889 0.819) 1.279 5.865 ( 0.248 0.847 0.285) 0.928 5.903 ( 0.289 1.424 -0.390) 1.505 5.933 ( -1.125 1.477 -2.366) 3.007 6.060 ( 1.596 -3.280 2.515) 4.430 6.108 ( -1.202 -3.716 -1.701) 4.260 ======================= Grid point 85 (33/40) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -7.161 10.857 -2.003) 13.159 0.856 ( -5.268 8.212 -0.172) 9.758 0.958 ( -2.260 3.740 -1.730) 4.699 1.119 ( -2.379 -2.623 1.910) 4.023 1.145 ( 4.047 2.642 -1.893) 5.191 1.221 ( -1.043 -6.821 6.845) 9.719 1.291 ( -1.485 -5.059 -4.374) 6.851 1.301 ( -3.367 6.384 0.865) 7.269 1.385 ( -4.608 -5.724 3.056) 7.959 1.486 ( 0.022 2.142 0.667) 2.244 1.501 ( -1.100 2.655 1.070) 3.066 1.514 ( 0.033 3.309 -0.809) 3.407 1.539 ( -0.992 2.162 0.576) 2.447 1.609 ( -5.568 -0.227 -1.693) 5.824 1.660 ( 1.037 1.210 -2.267) 2.771 1.712 ( 3.441 -0.138 -2.560) 4.291 1.752 ( 0.854 -6.710 -0.145) 6.766 1.809 ( 2.453 0.116 0.596) 2.527 1.839 ( -0.711 -3.319 -2.044) 3.962 1.854 ( 2.989 1.563 1.788) 3.818 1.886 ( -0.256 -1.193 -1.316) 1.795 1.924 ( 3.661 -1.314 3.195) 5.034 1.995 ( 3.924 -1.277 2.046) 4.606 2.005 ( 0.651 -1.347 0.589) 1.608 2.081 ( 0.447 -1.447 -0.348) 1.554 2.113 ( -1.098 0.161 0.342) 1.161 2.153 ( 3.126 -4.285 -3.118) 6.152 2.190 ( 1.357 -4.469 -1.490) 4.903 2.210 ( -0.387 -3.656 0.740) 3.750 2.254 ( -1.751 -4.356 -3.337) 5.760 2.319 ( -0.904 -1.020 3.718) 3.960 2.431 ( -2.187 -2.889 1.158) 3.804 2.477 ( -2.869 -1.197 -0.157) 3.112 2.504 ( -1.231 -0.236 -0.669) 1.421 2.530 ( 0.861 -0.433 2.747) 2.911 2.573 ( -2.255 0.698 3.429) 4.162 2.599 ( 1.239 -1.636 -2.886) 3.541 2.620 ( -1.941 -1.848 3.313) 4.262 2.652 ( 0.751 2.632 -6.992) 7.509 2.711 ( -0.951 -0.809 -3.171) 3.408 2.782 ( -1.472 -0.184 -1.038) 1.811 2.785 ( -2.088 0.537 1.212) 2.473 2.823 ( -0.848 1.564 1.122) 2.103 2.846 ( 0.710 0.325 1.117) 1.362 2.882 ( 1.096 3.280 2.003) 3.996 2.910 ( -0.138 0.884 1.666) 1.891 2.955 ( 0.731 -0.286 -0.624) 1.002 2.967 ( 0.694 2.601 0.050) 2.693 2.986 ( -0.747 0.426 -2.639) 2.776 3.022 ( 0.744 0.570 0.373) 1.009 3.038 ( 0.718 1.038 1.626) 2.059 3.053 ( -1.000 -2.258 -1.460) 2.869 3.079 ( 3.361 -1.481 -0.880) 3.777 3.163 ( -1.139 1.892 -0.083) 2.210 3.168 ( 1.600 1.569 -0.310) 2.262 3.192 ( -0.196 1.076 1.124) 1.568 3.257 ( -4.048 1.962 -1.138) 4.640 3.274 ( 1.864 -2.688 2.271) 3.982 3.318 ( 0.847 0.982 -2.402) 2.730 3.338 ( 1.401 0.605 -1.769) 2.336 3.348 ( 2.350 0.669 0.062) 2.444 3.404 ( -1.505 -0.349 3.117) 3.479 3.427 ( -0.932 3.245 2.708) 4.328 3.460 ( -1.434 1.642 -1.964) 2.934 3.510 ( -1.373 0.799 -0.450) 1.651 3.549 ( 2.485 -0.477 1.629) 3.010 3.556 ( 1.510 -1.474 1.063) 2.362 3.578 ( -3.504 -3.062 -0.516) 4.682 3.644 ( 1.945 0.034 1.312) 2.347 3.656 ( 1.054 -0.066 1.458) 1.800 3.674 ( 0.043 -1.419 -0.162) 1.429 3.747 ( 0.804 -3.497 -5.960) 6.957 3.783 ( 4.873 2.534 1.241) 5.631 3.858 ( 5.058 0.138 -0.855) 5.132 3.957 ( 0.434 1.477 0.487) 1.614 3.988 ( 0.035 -1.304 1.391) 1.907 4.017 ( 1.026 1.687 -1.965) 2.786 4.045 ( 1.799 2.800 2.172) 3.974 4.077 ( -1.389 0.220 -1.860) 2.332 4.095 ( -0.177 -0.036 1.088) 1.103 4.115 ( 0.713 0.101 -0.772) 1.056 4.165 ( 1.422 -0.389 0.662) 1.616 4.177 ( -1.436 -0.215 0.329) 1.488 4.213 ( 0.347 -0.463 -1.653) 1.751 4.233 ( -0.012 1.126 1.644) 1.993 4.270 ( 1.566 -0.454 0.657) 1.758 4.324 ( -1.166 -1.511 1.638) 2.515 4.356 ( 0.430 -1.924 -1.600) 2.540 4.415 ( -1.011 -0.364 -1.106) 1.542 4.428 ( -0.777 0.364 -0.045) 0.859 4.473 ( 0.615 1.232 -0.972) 1.686 4.474 ( -0.681 1.189 0.369) 1.419 4.809 ( -0.795 0.534 0.641) 1.152 4.826 ( -0.073 -0.156 -0.198) 0.262 5.027 ( -2.558 0.846 0.311) 2.712 5.054 ( -1.530 0.059 0.277) 1.556 5.149 ( -0.699 1.228 0.308) 1.446 5.173 ( 0.354 0.390 -0.800) 0.958 5.374 ( 2.255 2.002 0.371) 3.038 5.420 ( 4.419 0.349 0.434) 4.454 5.566 ( -0.342 1.184 -0.228) 1.253 5.590 ( 0.237 -1.286 0.002) 1.308 5.839 ( -1.470 1.078 -0.431) 1.873 5.855 ( -1.604 -0.684 -1.439) 2.261 5.881 ( -1.579 1.679 0.615) 2.385 5.919 ( -0.056 2.195 1.422) 2.616 6.026 ( -5.089 -2.929 -2.437) 6.357 6.086 ( -1.227 -3.527 1.766) 4.130 ======================= Grid point 86 (34/40) ======================= q-point: (-0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( -2.036 15.144 -0.754) 15.298 0.746 ( -4.976 9.460 -4.482) 11.591 0.857 ( -3.853 8.554 -0.210) 9.384 1.022 ( -8.648 1.755 -1.132) 8.896 1.164 ( -3.101 -0.758 5.783) 6.605 1.222 ( 0.650 -4.036 -4.880) 6.366 1.245 ( -4.705 1.349 0.132) 4.896 1.258 ( -2.047 -7.877 2.560) 8.532 1.369 ( -1.670 -4.580 4.035) 6.328 1.437 ( -2.970 1.744 -0.695) 3.514 1.484 ( 0.691 -0.783 1.839) 2.115 1.555 ( 6.976 3.202 -1.026) 7.744 1.572 ( 3.849 -2.724 0.672) 4.763 1.595 ( -0.585 2.159 -1.322) 2.598 1.624 ( -1.785 -0.171 -0.721) 1.933 1.724 ( 1.542 -0.936 2.252) 2.885 1.763 ( -0.532 2.404 1.458) 2.862 1.841 ( 2.292 0.812 -3.202) 4.021 1.864 ( 0.275 1.402 -2.492) 2.872 1.886 ( 3.610 -2.268 2.584) 4.985 1.939 ( 1.186 -1.954 2.679) 3.521 1.975 ( -3.734 0.486 -0.752) 3.839 1.990 ( -1.177 -3.037 -0.111) 3.259 2.033 ( 2.339 -2.166 1.295) 3.441 2.112 ( -0.476 -4.422 1.695) 4.760 2.134 ( 2.346 -1.935 -0.731) 3.128 2.153 ( -0.129 -0.162 1.786) 1.798 2.198 ( 1.362 -3.906 -0.003) 4.137 2.222 ( 2.060 -1.573 -0.835) 2.723 2.263 ( 6.208 -3.128 -3.107) 7.614 2.362 ( 1.043 -2.635 1.599) 3.254 2.387 ( -3.511 -2.199 1.719) 4.486 2.450 ( -1.863 -2.449 0.476) 3.114 2.470 ( -1.658 -0.820 0.469) 1.908 2.520 ( -4.085 0.515 0.805) 4.195 2.559 ( -0.237 -1.894 -2.089) 2.830 2.572 ( -2.782 0.106 -0.316) 2.802 2.612 ( -1.041 -0.299 1.212) 1.625 2.633 ( 2.903 -0.285 -4.242) 5.148 2.649 ( -1.646 -0.746 -4.647) 4.986 2.720 ( -2.461 -1.109 -2.104) 3.422 2.738 ( -2.865 -2.122 -1.165) 3.751 2.807 ( 0.405 1.199 1.301) 1.815 2.854 ( -0.082 -0.097 -0.058) 0.140 2.889 ( -0.561 0.077 0.984) 1.135 2.895 ( -1.553 3.479 1.878) 4.248 2.923 ( -1.622 0.750 0.107) 1.790 2.981 ( 0.817 -1.031 -0.971) 1.635 3.000 ( 1.256 1.722 0.273) 2.149 3.044 ( -0.552 0.904 -0.128) 1.068 3.053 ( 1.932 1.264 1.162) 2.585 3.094 ( 1.212 0.710 -0.913) 1.675 3.107 ( -1.088 0.271 0.281) 1.156 3.129 ( 3.874 0.466 -1.836) 4.312 3.182 ( -0.980 1.066 -0.456) 1.518 3.204 ( 1.327 2.242 1.890) 3.219 3.235 ( -1.877 -1.927 1.331) 3.002 3.279 ( 0.825 0.495 -5.079) 5.169 3.335 ( 2.276 -0.526 1.011) 2.546 3.362 ( 0.933 -0.383 -0.988) 1.412 3.394 ( 1.970 0.107 0.531) 2.044 3.424 ( -1.647 1.638 2.360) 3.312 3.437 ( -0.834 2.421 1.372) 2.905 3.462 ( 2.512 2.952 2.698) 4.723 3.482 ( -1.330 0.850 0.992) 1.864 3.534 ( -1.980 -0.706 1.016) 2.334 3.550 ( -0.259 -0.598 -1.135) 1.309 3.587 ( -0.098 0.029 1.466) 1.470 3.644 ( 0.489 -0.401 -1.897) 2.000 3.672 ( -0.160 -0.256 -0.225) 0.376 3.695 ( 0.032 -1.170 -2.070) 2.378 3.725 ( 1.597 -3.037 -0.851) 3.535 3.872 ( 3.679 1.279 0.070) 3.895 3.934 ( 4.915 2.353 -0.292) 5.457 3.954 ( -0.345 -0.401 -1.919) 1.991 4.019 ( 1.295 1.385 -0.265) 1.914 4.021 ( 1.422 -0.402 -0.429) 1.539 4.047 ( -0.131 0.641 1.122) 1.299 4.083 ( 0.778 0.962 0.402) 1.301 4.112 ( 0.502 1.142 0.442) 1.324 4.154 ( 1.660 1.842 0.636) 2.560 4.166 ( 0.924 -0.268 0.292) 1.006 4.197 ( 0.209 -0.389 2.153) 2.198 4.209 ( 0.019 -0.193 0.430) 0.472 4.259 ( 0.042 0.989 2.397) 2.593 4.306 ( -2.426 -0.505 1.230) 2.767 4.317 ( 2.922 -1.031 0.302) 3.113 4.339 ( -0.523 -1.516 -0.861) 1.820 4.386 ( -2.767 3.300 -1.428) 4.538 4.399 ( 0.133 -0.867 -0.721) 1.135 4.440 ( -1.802 -0.932 -0.548) 2.102 4.481 ( 0.481 -1.404 -1.072) 1.831 4.807 ( -0.210 0.812 0.830) 1.180 4.822 ( -0.286 0.089 0.128) 0.326 4.983 ( -2.206 0.571 0.481) 2.329 5.027 ( -1.989 -0.682 1.192) 2.417 5.140 ( -0.380 1.496 -0.393) 1.593 5.155 ( -0.285 0.669 -1.969) 2.099 5.428 ( 2.671 3.291 0.286) 4.248 5.524 ( 5.728 0.347 0.026) 5.739 5.576 ( 1.353 1.553 -0.481) 2.115 5.588 ( 0.284 -0.846 -0.117) 0.900 5.791 ( -3.061 1.778 -0.121) 3.542 5.818 ( -0.762 1.297 -0.643) 1.636 5.853 ( -3.310 -1.675 0.767) 3.788 5.901 ( -4.787 -1.826 0.071) 5.124 5.933 ( -0.256 2.529 0.769) 2.656 6.058 ( -2.445 -3.119 -0.467) 3.991 ======================= Grid point 87 (35/40) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -0.465 -1.182 -3.137) 3.385 0.773 ( -0.465 1.182 -3.137) 3.385 0.999 ( 0.748 -5.025 -1.853) 5.408 0.999 ( 0.748 5.025 -1.853) 5.408 1.071 ( -2.711 -2.674 -1.944) 4.275 1.071 ( -2.711 2.674 -1.944) 4.275 1.182 ( 1.845 -5.251 1.891) 5.878 1.182 ( 1.845 5.251 1.891) 5.878 1.406 ( 3.113 -1.451 6.446) 7.304 1.406 ( 3.113 1.451 6.446) 7.304 1.553 ( -0.581 -2.330 1.862) 3.038 1.553 ( -0.581 2.330 1.862) 3.038 1.619 ( -3.321 -4.822 -3.690) 6.921 1.619 ( -3.321 4.822 -3.690) 6.921 1.755 ( 2.991 -2.533 2.077) 4.436 1.755 ( 2.991 2.533 2.077) 4.436 1.793 ( -3.433 -3.070 0.787) 4.673 1.793 ( -3.433 3.070 0.787) 4.673 1.883 ( -0.411 -1.442 0.292) 1.528 1.883 ( -0.411 1.442 0.292) 1.528 1.929 ( 1.310 -2.770 -2.834) 4.174 1.929 ( 1.310 2.770 -2.834) 4.174 1.951 ( 1.185 -2.333 -1.210) 2.883 1.951 ( 1.185 2.333 -1.210) 2.883 2.115 ( -0.554 -2.782 1.646) 3.280 2.115 ( -0.554 2.782 1.646) 3.280 2.180 ( -1.067 -1.205 2.488) 2.963 2.180 ( -1.067 1.205 2.488) 2.963 2.260 ( 3.301 -2.674 -4.235) 5.998 2.260 ( 3.301 2.674 -4.235) 5.998 2.388 ( -2.155 -3.241 5.524) 6.757 2.388 ( -2.155 3.241 5.524) 6.757 2.416 ( -0.687 -1.358 0.675) 1.665 2.416 ( -0.687 1.358 0.675) 1.665 2.467 ( -1.337 -1.571 0.409) 2.103 2.467 ( -1.337 1.571 0.409) 2.103 2.546 ( 1.150 -1.923 -3.222) 3.925 2.546 ( 1.150 1.923 -3.222) 3.925 2.642 ( -0.835 -0.549 -0.652) 1.193 2.642 ( -0.835 0.549 -0.652) 1.193 2.665 ( 2.187 -0.819 -3.864) 4.515 2.665 ( 2.187 0.819 -3.864) 4.515 2.830 ( -1.597 -0.047 1.077) 1.927 2.830 ( -1.597 0.047 1.077) 1.927 2.930 ( 2.033 -2.215 0.828) 3.119 2.930 ( 2.033 2.215 0.828) 3.119 2.964 ( 0.781 -1.220 1.518) 2.098 2.964 ( 0.781 1.220 1.518) 2.098 3.030 ( 0.067 -1.173 -2.727) 2.969 3.030 ( 0.067 1.173 -2.727) 2.969 3.084 ( -0.886 -2.191 0.293) 2.382 3.084 ( -0.886 2.191 0.293) 2.382 3.133 ( 0.275 -1.031 -1.333) 1.708 3.133 ( 0.275 1.031 -1.333) 1.708 3.194 ( 0.202 -1.432 2.288) 2.707 3.194 ( 0.202 1.432 2.288) 2.707 3.252 ( -1.419 -2.959 -1.996) 3.841 3.252 ( -1.419 2.959 -1.996) 3.841 3.324 ( 1.058 -3.113 -2.501) 4.131 3.324 ( 1.058 3.113 -2.501) 4.131 3.444 ( -1.050 -0.663 2.399) 2.702 3.444 ( -1.050 0.663 2.399) 2.702 3.471 ( 0.445 -1.245 1.053) 1.691 3.471 ( 0.445 1.245 1.053) 1.691 3.538 ( -2.002 -3.679 2.023) 4.651 3.538 ( -2.002 3.679 2.023) 4.651 3.583 ( -0.654 -0.503 1.242) 1.491 3.583 ( -0.654 0.503 1.242) 1.491 3.650 ( 2.662 -4.691 -1.970) 5.742 3.650 ( 2.662 4.691 -1.970) 5.742 3.671 ( -0.647 -0.892 -0.875) 1.407 3.671 ( -0.647 0.892 -0.875) 1.407 3.933 ( 0.950 -0.754 -1.696) 2.085 3.933 ( 0.950 0.754 -1.696) 2.085 4.003 ( -0.273 -1.265 0.973) 1.619 4.003 ( -0.273 1.265 0.973) 1.619 4.036 ( -0.577 -1.344 -0.309) 1.496 4.036 ( -0.577 1.344 -0.309) 1.496 4.148 ( -0.430 -0.703 2.148) 2.301 4.148 ( -0.430 0.703 2.148) 2.301 4.202 ( 1.170 -1.413 -1.005) 2.092 4.202 ( 1.170 1.413 -1.005) 2.092 4.225 ( -1.340 -1.245 2.988) 3.504 4.225 ( -1.340 1.245 2.988) 3.504 4.276 ( 0.587 -3.552 0.925) 3.717 4.276 ( 0.587 3.552 0.925) 3.717 4.333 ( 0.309 -3.131 -2.675) 4.130 4.333 ( 0.309 3.131 -2.675) 4.130 4.388 ( -1.079 -1.074 0.036) 1.523 4.388 ( -1.079 1.074 0.036) 1.523 4.407 ( 1.218 -1.454 -0.880) 2.091 4.407 ( 1.218 1.454 -0.880) 2.091 4.823 ( -0.257 -0.339 0.687) 0.808 4.823 ( -0.257 0.339 0.687) 0.808 4.996 ( 0.003 -1.064 1.411) 1.767 4.996 ( 0.003 1.064 1.411) 1.767 5.141 ( 0.120 -0.759 -1.647) 1.817 5.141 ( 0.120 0.759 -1.647) 1.817 5.511 ( -0.250 -1.740 -0.455) 1.816 5.511 ( -0.250 1.740 -0.455) 1.816 5.628 ( -0.256 -0.555 -0.281) 0.673 5.628 ( -0.256 0.555 -0.281) 0.673 5.768 ( 0.129 -0.557 -0.260) 0.628 5.768 ( 0.129 0.557 -0.260) 0.628 5.870 ( 1.068 -0.666 2.069) 2.422 5.870 ( 1.068 0.666 2.069) 2.422 5.959 ( -0.780 -1.892 -1.365) 2.460 5.959 ( -0.780 1.892 -1.365) 2.460 ======================= Grid point 89 (36/40) ======================= q-point: ( 0.17 -0.50 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 7.671 -4.630 0.668) 8.985 0.835 ( 7.671 4.630 0.668) 8.985 1.014 ( 2.119 -6.121 -1.693) 6.695 1.014 ( 2.119 6.121 -1.693) 6.695 1.117 ( 5.912 -7.319 3.446) 10.019 1.117 ( 5.912 7.319 3.446) 10.019 1.211 ( 1.128 -6.330 -1.994) 6.732 1.211 ( 1.128 6.330 -1.994) 6.732 1.414 ( -2.055 -0.173 -2.072) 2.924 1.414 ( -2.055 0.173 -2.072) 2.924 1.514 ( -3.881 -2.692 -1.534) 4.966 1.514 ( -3.881 2.692 -1.534) 4.966 1.606 ( -0.161 -2.078 4.456) 4.919 1.606 ( -0.161 2.078 4.456) 4.919 1.705 ( -0.031 -1.273 -2.271) 2.603 1.705 ( -0.031 1.273 -2.271) 2.603 1.809 ( -2.954 -4.294 4.264) 6.734 1.809 ( -2.954 4.294 4.264) 6.734 1.893 ( 0.417 -3.200 -0.889) 3.347 1.893 ( 0.417 3.200 -0.889) 3.347 1.920 ( -1.205 -4.253 -1.123) 4.561 1.920 ( -1.205 4.253 -1.123) 4.561 1.973 ( 1.307 -0.771 -1.102) 1.875 1.973 ( 1.307 0.771 -1.102) 1.875 2.115 ( -1.075 -3.189 0.714) 3.440 2.115 ( -1.075 3.189 0.714) 3.440 2.173 ( -0.340 -1.262 -0.590) 1.434 2.173 ( -0.340 1.262 -0.590) 1.434 2.240 ( 0.778 -2.020 -3.757) 4.336 2.240 ( 0.778 2.020 -3.757) 4.336 2.375 ( -3.286 -2.628 6.111) 7.419 2.375 ( -3.286 2.628 6.111) 7.419 2.434 ( -0.843 -2.558 0.515) 2.742 2.434 ( -0.843 2.558 0.515) 2.742 2.492 ( 2.758 -1.074 -0.324) 2.978 2.492 ( 2.758 1.074 -0.324) 2.978 2.553 ( 2.805 -2.517 -1.017) 3.903 2.553 ( 2.805 2.517 -1.017) 3.903 2.622 ( 1.369 -0.263 -1.588) 2.113 2.622 ( 1.369 0.263 -1.588) 2.113 2.707 ( 4.339 -1.239 -0.633) 4.556 2.707 ( 4.339 1.239 -0.633) 4.556 2.847 ( 0.932 -1.820 2.289) 3.069 2.847 ( 0.932 1.820 2.289) 3.069 2.915 ( -2.005 -2.810 -3.523) 4.932 2.915 ( -2.005 2.810 -3.523) 4.932 2.981 ( -0.006 -0.504 -2.382) 2.434 2.981 ( -0.006 0.504 -2.382) 2.434 3.007 ( 1.010 -1.737 1.802) 2.699 3.007 ( 1.010 1.737 1.802) 2.699 3.081 ( -2.649 -1.725 0.205) 3.168 3.081 ( -2.649 1.725 0.205) 3.168 3.107 ( -0.078 -2.382 1.217) 2.676 3.107 ( -0.078 2.382 1.217) 2.676 3.196 ( -0.777 -0.995 -0.270) 1.291 3.196 ( -0.777 0.995 -0.270) 1.291 3.273 ( 1.332 -2.148 2.134) 3.308 3.273 ( 1.332 2.148 2.134) 3.308 3.311 ( 1.330 -2.240 -2.691) 3.745 3.311 ( 1.330 2.240 -2.691) 3.745 3.436 ( -1.666 -0.550 1.938) 2.614 3.436 ( -1.666 0.550 1.938) 2.614 3.484 ( -1.447 -3.253 -0.162) 3.564 3.484 ( -1.447 3.253 -0.162) 3.564 3.508 ( -2.605 -2.557 1.959) 4.143 3.508 ( -2.605 2.557 1.959) 4.143 3.581 ( -0.004 -1.939 0.575) 2.023 3.581 ( -0.004 1.939 0.575) 2.023 3.635 ( -0.897 -2.392 -2.009) 3.250 3.635 ( -0.897 2.392 -2.009) 3.250 3.697 ( 2.276 -4.209 -0.050) 4.785 3.697 ( 2.276 4.209 -0.050) 4.785 3.892 ( -2.766 -0.782 -1.344) 3.173 3.892 ( -2.766 0.782 -1.344) 3.173 3.983 ( -3.534 -3.114 1.227) 4.868 3.983 ( -3.534 3.114 1.227) 4.868 4.037 ( 0.609 -2.759 -0.088) 2.827 4.037 ( 0.609 2.759 -0.088) 2.827 4.132 ( -2.967 -2.848 0.458) 4.138 4.132 ( -2.967 2.848 0.458) 4.138 4.173 ( -0.796 -1.701 -0.790) 2.038 4.173 ( -0.796 1.701 -0.790) 2.038 4.257 ( 0.566 -1.687 1.760) 2.503 4.257 ( 0.566 1.687 1.760) 2.503 4.269 ( -1.307 -5.407 -1.005) 5.653 4.269 ( -1.307 5.407 -1.005) 5.653 4.318 ( 1.064 -1.595 -0.412) 1.961 4.318 ( 1.064 1.595 -0.412) 1.961 4.400 ( 1.240 -1.174 0.359) 1.744 4.400 ( 1.240 1.174 0.359) 1.744 4.436 ( 2.452 -0.836 -1.104) 2.816 4.436 ( 2.452 0.836 -1.103) 2.816 4.824 ( -0.319 -0.689 0.392) 0.855 4.824 ( -0.319 0.689 0.392) 0.855 5.020 ( 1.451 -1.215 0.117) 1.897 5.020 ( 1.451 1.215 0.117) 1.897 5.139 ( 0.806 -0.776 -0.212) 1.139 5.139 ( 0.806 0.776 -0.212) 1.139 5.471 ( -4.008 -1.459 0.449) 4.289 5.471 ( -4.008 1.459 0.449) 4.289 5.594 ( -1.631 -0.193 0.001) 1.643 5.594 ( -1.631 0.193 0.001) 1.643 5.820 ( 3.859 -1.249 0.179) 4.060 5.820 ( 3.859 1.249 0.179) 4.060 5.886 ( 0.627 -2.144 -1.607) 2.751 5.886 ( 0.627 2.144 -1.607) 2.751 5.977 ( 2.587 -1.605 1.088) 3.233 5.977 ( 2.587 1.605 1.088) 3.233 ======================= Grid point 93 (37/40) ======================= q-point: ( 0.33 -0.50 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 0.714 -6.533 0.727) 6.612 0.945 ( 0.714 6.533 0.727) 6.612 1.070 ( 4.590 -7.873 0.731) 9.142 1.070 ( 4.590 7.873 0.731) 9.142 1.137 ( 3.501 -9.555 -6.014) 11.821 1.137 ( 3.501 9.555 -6.014) 11.821 1.287 ( 0.022 -4.154 -0.342) 4.168 1.287 ( 0.022 4.154 -0.342) 4.168 1.409 ( 1.861 -3.735 5.777) 7.126 1.409 ( 1.861 3.735 5.777) 7.126 1.514 ( 5.729 -3.624 1.176) 6.880 1.514 ( 5.729 3.624 1.176) 6.880 1.614 ( 0.931 -4.222 -2.372) 4.931 1.614 ( 0.931 4.222 -2.372) 4.931 1.700 ( -3.128 -1.802 -1.373) 3.862 1.700 ( -3.128 1.802 -1.373) 3.862 1.771 ( -2.421 -3.720 2.216) 4.961 1.771 ( -2.421 3.720 2.216) 4.961 1.825 ( -2.802 -3.950 -4.610) 6.686 1.825 ( -2.802 3.950 -4.610) 6.686 1.897 ( -2.286 -3.778 1.813) 4.773 1.897 ( -2.286 3.778 1.813) 4.773 1.978 ( 1.277 -2.883 1.699) 3.582 1.978 ( 1.277 2.883 1.699) 3.582 2.056 ( -6.508 -2.406 -0.149) 6.940 2.056 ( -6.508 2.406 -0.149) 6.940 2.167 ( 0.932 -2.854 -2.387) 3.836 2.167 ( 0.932 2.854 -2.387) 3.836 2.225 ( 0.835 -1.895 -2.901) 3.564 2.225 ( 0.835 1.895 -2.901) 3.564 2.407 ( -0.535 -2.660 1.864) 3.292 2.407 ( -0.535 2.660 1.864) 3.292 2.425 ( -0.592 -2.133 4.931) 5.406 2.425 ( -0.592 2.133 4.931) 5.406 2.515 ( 3.042 -1.373 -2.558) 4.205 2.515 ( 3.042 1.373 -2.558) 4.205 2.631 ( 3.814 -0.814 -1.344) 4.125 2.631 ( 3.814 0.814 -1.344) 4.125 2.659 ( 3.002 -2.638 1.087) 4.141 2.659 ( 3.002 2.638 1.087) 4.141 2.763 ( 2.311 -0.991 -0.322) 2.535 2.763 ( 2.311 0.991 -0.322) 2.535 2.826 ( -1.525 -0.574 -1.234) 2.044 2.826 ( -1.525 0.574 -1.234) 2.044 2.921 ( 0.815 -1.112 1.864) 2.318 2.921 ( 0.815 1.112 1.864) 2.318 2.956 ( -0.788 -1.743 -0.736) 2.049 2.956 ( -0.788 1.743 -0.736) 2.049 3.007 ( -1.783 -0.728 -0.011) 1.926 3.007 ( -1.783 0.728 -0.011) 1.926 3.072 ( 2.574 -1.311 -0.330) 2.907 3.072 ( 2.574 1.311 -0.330) 2.907 3.131 ( 0.438 -0.789 1.186) 1.490 3.131 ( 0.438 0.789 1.186) 1.490 3.210 ( 0.437 -0.177 2.723) 2.764 3.210 ( 0.437 0.177 2.723) 2.764 3.258 ( -2.151 -2.551 -1.914) 3.847 3.258 ( -2.151 2.551 -1.914) 3.847 3.302 ( 0.147 -4.606 -1.129) 4.745 3.302 ( 0.147 4.606 -1.129) 4.745 3.405 ( -3.762 -4.059 -1.614) 5.765 3.405 ( -3.762 4.059 -1.614) 5.765 3.453 ( -3.188 -1.481 5.513) 6.539 3.453 ( -3.188 1.481 5.513) 6.539 3.492 ( -0.096 -2.313 -0.541) 2.377 3.492 ( -0.096 2.313 -0.541) 2.377 3.571 ( 0.521 -2.050 -1.136) 2.400 3.571 ( 0.521 2.050 -1.136) 2.400 3.644 ( 1.693 -1.633 0.647) 2.440 3.644 ( 1.693 1.633 0.647) 2.440 3.703 ( -0.962 -2.477 -1.477) 3.040 3.703 ( -0.962 2.477 -1.477) 3.040 3.845 ( -1.744 -1.818 -0.765) 2.633 3.845 ( -1.744 1.818 -0.765) 2.633 3.930 ( -3.225 -1.958 3.166) 4.925 3.930 ( -3.225 1.958 3.166) 4.925 4.020 ( -1.629 -2.204 -0.549) 2.795 4.020 ( -1.629 2.204 -0.549) 2.795 4.101 ( -0.360 -1.581 0.386) 1.667 4.101 ( -0.360 1.581 0.386) 1.667 4.165 ( 0.107 -1.009 -0.180) 1.030 4.165 ( 0.107 1.009 -0.180) 1.030 4.231 ( -0.686 -5.149 -2.918) 5.959 4.231 ( -0.686 5.149 -2.918) 5.959 4.275 ( 0.282 -1.565 -1.242) 2.017 4.275 ( 0.282 1.565 -1.242) 2.017 4.331 ( 0.864 -1.639 0.144) 1.858 4.331 ( 0.864 1.639 0.144) 1.858 4.420 ( 0.951 -1.315 -0.461) 1.688 4.420 ( 0.951 1.315 -0.461) 1.688 4.465 ( 0.994 -1.203 0.652) 1.691 4.465 ( 0.994 1.203 0.652) 1.691 4.822 ( -0.280 -0.948 0.296) 1.032 4.822 ( -0.280 0.948 0.296) 1.032 5.050 ( 1.657 -1.064 -0.122) 1.973 5.050 ( 1.657 1.064 -0.122) 1.973 5.156 ( 0.527 -0.452 0.670) 0.965 5.156 ( 0.527 0.452 0.670) 0.965 5.399 ( -3.946 -1.294 0.735) 4.217 5.399 ( -3.946 1.294 0.735) 4.217 5.579 ( -0.177 -0.319 0.008) 0.365 5.579 ( -0.177 0.319 0.008) 0.365 5.858 ( 0.957 -1.212 -0.886) 1.780 5.858 ( 0.957 1.212 -0.886) 1.780 5.913 ( 2.676 -3.125 0.318) 4.126 5.913 ( 2.676 3.125 0.318) 4.126 6.029 ( 1.882 -3.850 0.024) 4.285 6.029 ( 1.882 3.850 0.024) 4.285 ======================= Grid point 95 (38/40) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 0.940 -0.484 2.846) 3.036 0.965 ( 0.940 0.484 2.846) 3.036 1.080 ( -1.255 -5.584 -3.110) 6.514 1.080 ( -1.255 5.584 -3.110) 6.514 1.128 ( 1.222 -7.308 -5.299) 9.109 1.128 ( 1.222 7.308 -5.299) 9.110 1.344 ( 2.901 -2.588 2.460) 4.601 1.344 ( 2.901 2.588 2.460) 4.601 1.468 ( -4.579 -4.381 5.878) 8.644 1.468 ( -4.579 4.381 5.878) 8.644 1.541 ( -1.955 -1.342 -0.078) 2.373 1.541 ( -1.955 1.342 -0.078) 2.373 1.607 ( -0.050 -3.215 -1.815) 3.692 1.607 ( -0.050 3.215 -1.815) 3.692 1.650 ( -0.101 -2.763 -0.665) 2.844 1.650 ( -0.101 2.763 -0.665) 2.844 1.748 ( 1.995 -2.228 -3.354) 4.493 1.748 ( 1.995 2.228 -3.354) 4.493 1.833 ( 4.108 -2.402 0.511) 4.786 1.833 ( 4.108 2.402 0.511) 4.786 1.884 ( -3.178 -3.017 -0.594) 4.422 1.884 ( -3.178 3.017 -0.594) 4.422 1.911 ( 0.505 -0.278 -2.080) 2.158 1.911 ( 0.505 0.278 -2.080) 2.158 2.062 ( 0.785 -0.514 4.785) 4.876 2.062 ( 0.785 0.514 4.785) 4.876 2.148 ( -0.381 -2.727 -1.420) 3.098 2.148 ( -0.381 2.727 -1.420) 3.098 2.188 ( -0.815 -1.352 -1.704) 2.323 2.188 ( -0.815 1.352 -1.704) 2.323 2.380 ( -1.809 -1.716 -0.938) 2.664 2.380 ( -1.809 1.716 -0.938) 2.664 2.481 ( -0.827 -1.207 4.013) 4.271 2.481 ( -0.827 1.207 4.013) 4.271 2.565 ( 2.136 -0.494 -0.161) 2.198 2.565 ( 2.136 0.494 -0.161) 2.198 2.649 ( 0.347 -1.193 -2.033) 2.382 2.649 ( 0.347 1.193 -2.033) 2.382 2.744 ( 0.404 -1.040 0.568) 1.252 2.744 ( 0.404 1.040 0.568) 1.252 2.769 ( 0.500 -1.279 1.126) 1.775 2.769 ( 0.500 1.279 1.126) 1.775 2.797 ( 1.618 -1.179 -1.329) 2.403 2.797 ( 1.618 1.179 -1.329) 2.403 2.928 ( -0.066 -2.410 0.874) 2.565 2.928 ( -0.066 2.410 0.874) 2.565 2.951 ( -0.085 -2.010 0.176) 2.020 2.951 ( -0.085 2.010 0.176) 2.020 3.003 ( 0.488 -0.853 0.637) 1.171 3.003 ( 0.488 0.853 0.637) 1.171 3.052 ( -2.589 -1.530 -3.314) 4.476 3.052 ( -2.589 1.530 -3.314) 4.476 3.142 ( -0.885 -1.338 0.811) 1.797 3.142 ( -0.885 1.338 0.811) 1.797 3.163 ( -0.910 -2.508 -1.498) 3.060 3.163 ( -0.910 2.508 -1.498) 3.060 3.281 ( -0.537 -2.605 2.484) 3.639 3.281 ( -0.537 2.605 2.484) 3.639 3.312 ( 2.038 -2.101 0.234) 2.937 3.312 ( 2.038 2.101 0.234) 2.937 3.380 ( 1.174 -3.550 0.792) 3.823 3.380 ( 1.174 3.550 0.792) 3.823 3.459 ( -0.732 -0.725 2.204) 2.433 3.459 ( -0.732 0.725 2.204) 2.433 3.511 ( 0.513 -1.928 2.850) 3.479 3.511 ( 0.513 1.928 2.850) 3.479 3.566 ( 0.511 -1.825 -0.882) 2.090 3.566 ( 0.511 1.825 -0.882) 2.090 3.631 ( -2.962 -3.410 -3.338) 5.616 3.631 ( -2.962 3.410 -3.338) 5.616 3.687 ( 1.791 -0.376 -0.380) 1.869 3.687 ( 1.791 0.376 -0.380) 1.869 3.795 ( -0.386 -0.957 -1.059) 1.479 3.795 ( -0.386 0.957 -1.059) 1.479 3.937 ( -1.105 -0.374 2.707) 2.948 3.937 ( -1.105 0.374 2.707) 2.948 4.042 ( 2.109 -3.955 3.348) 5.594 4.042 ( 2.109 3.955 3.348) 5.594 4.103 ( -0.145 -1.868 0.360) 1.908 4.103 ( -0.145 1.868 0.360) 1.908 4.152 ( -0.478 -1.337 -4.592) 4.807 4.152 ( -0.478 1.337 -4.592) 4.807 4.180 ( 0.020 -1.603 -1.589) 2.257 4.180 ( 0.020 1.603 -1.589) 2.257 4.257 ( -0.911 -1.169 -0.007) 1.482 4.257 ( -0.911 1.169 -0.007) 1.482 4.340 ( 0.669 -1.580 -1.537) 2.304 4.340 ( 0.669 1.580 -1.537) 2.304 4.427 ( 0.175 -0.832 -0.423) 0.949 4.427 ( 0.175 0.832 -0.423) 0.949 4.485 ( 0.221 -1.015 1.041) 1.470 4.485 ( 0.221 1.015 1.041) 1.470 4.822 ( -0.180 -0.723 0.367) 0.830 4.822 ( -0.180 0.723 0.367) 0.830 5.065 ( -0.186 -0.292 0.118) 0.365 5.065 ( -0.186 0.292 0.118) 0.365 5.168 ( 0.062 -0.202 0.508) 0.551 5.168 ( 0.062 0.202 0.508) 0.551 5.366 ( -0.114 -0.245 0.501) 0.569 5.366 ( -0.114 0.245 0.501) 0.569 5.581 ( 0.067 -0.152 0.136) 0.215 5.581 ( 0.067 0.152 0.136) 0.215 5.861 ( 0.154 -0.848 -0.629) 1.067 5.861 ( 0.154 0.848 -0.629) 1.067 5.947 ( 0.229 -2.114 0.577) 2.204 5.947 ( 0.229 2.114 0.577) 2.204 6.040 ( -0.300 -2.381 -0.480) 2.447 6.040 ( -0.300 2.381 -0.480) 2.447 ======================= Grid point 99 (39/40) ======================= q-point: (-0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -1.403 -3.581 0.380) 3.865 0.975 ( -1.403 3.581 0.380) 3.865 1.043 ( -2.241 -4.476 -0.655) 5.048 1.043 ( -2.241 4.476 -0.655) 5.048 1.103 ( 0.030 -3.663 -2.079) 4.212 1.103 ( 0.030 3.663 -2.079) 4.212 1.272 ( -5.399 -4.363 1.270) 7.057 1.272 ( -5.399 4.363 1.270) 7.057 1.452 ( -4.598 -5.821 1.505) 7.570 1.452 ( -4.598 5.821 1.505) 7.570 1.549 ( -1.242 -1.068 2.709) 3.166 1.549 ( -1.242 1.068 2.709) 3.166 1.583 ( -0.866 -4.049 -2.720) 4.954 1.583 ( -0.866 4.049 -2.720) 4.954 1.650 ( 0.139 -4.432 1.386) 4.646 1.650 ( 0.139 4.432 1.386) 4.646 1.741 ( 3.170 -3.548 -1.792) 5.084 1.741 ( 3.170 3.548 -1.792) 5.084 1.863 ( 5.643 -2.346 0.128) 6.113 1.863 ( 5.643 2.346 0.128) 6.113 1.927 ( 2.284 -3.533 0.091) 4.208 1.927 ( 2.284 3.533 0.091) 4.208 1.968 ( 2.234 -1.612 -0.511) 2.802 1.968 ( 2.234 1.612 -0.511) 2.802 2.091 ( -2.293 -2.865 2.441) 4.408 2.091 ( -2.293 2.865 2.441) 4.408 2.126 ( 2.707 -1.304 -4.076) 5.064 2.126 ( 2.707 1.304 -4.076) 5.064 2.181 ( 0.789 -2.021 0.643) 2.263 2.181 ( 0.789 2.021 0.643) 2.263 2.350 ( -2.549 -3.691 2.495) 5.133 2.350 ( -2.549 3.691 2.495) 5.133 2.484 ( -3.321 -1.169 -0.011) 3.520 2.484 ( -3.321 1.169 -0.011) 3.520 2.554 ( -3.256 -2.641 2.148) 4.711 2.554 ( -3.256 2.641 2.148) 4.711 2.590 ( 0.949 -0.368 -0.650) 1.208 2.590 ( 0.949 0.368 -0.650) 1.208 2.693 ( -1.203 -1.639 -3.614) 4.147 2.693 ( -1.203 1.639 -3.614) 4.147 2.781 ( -2.019 -1.066 -1.071) 2.522 2.781 ( -2.019 1.066 -1.071) 2.522 2.837 ( -0.057 -0.823 -0.308) 0.881 2.837 ( -0.057 0.823 -0.308) 0.881 2.923 ( -0.936 -0.807 -0.863) 1.507 2.923 ( -0.936 0.807 -0.863) 1.507 2.970 ( 0.579 -2.263 -0.629) 2.419 2.970 ( 0.579 2.263 -0.629) 2.419 3.017 ( 2.972 -2.074 0.941) 3.744 3.017 ( 2.972 2.074 0.941) 3.744 3.036 ( 1.523 -0.262 0.870) 1.773 3.036 ( 1.523 0.262 0.870) 1.773 3.122 ( -1.117 -5.694 2.380) 6.272 3.122 ( -1.117 5.694 2.380) 6.272 3.193 ( 1.035 -0.848 0.592) 1.462 3.193 ( 1.035 0.848 0.592) 1.462 3.271 ( -2.413 -2.248 0.478) 3.333 3.271 ( -2.413 2.248 0.478) 3.333 3.346 ( 2.052 -1.451 -3.661) 4.441 3.346 ( 2.052 1.451 -3.661) 4.441 3.376 ( 1.158 -2.391 0.678) 2.742 3.376 ( 1.158 2.391 0.678) 2.742 3.470 ( 0.186 -1.726 0.710) 1.875 3.470 ( 0.186 1.726 0.710) 1.875 3.513 ( -1.317 -1.234 1.925) 2.639 3.513 ( -1.317 1.234 1.925) 2.639 3.559 ( -1.146 -0.866 -1.107) 1.813 3.559 ( -1.146 0.866 -1.107) 1.813 3.639 ( 2.916 -1.569 1.722) 3.733 3.639 ( 2.916 1.569 1.722) 3.733 3.686 ( 0.264 -1.748 -1.809) 2.529 3.686 ( 0.264 1.748 -1.809) 2.529 3.842 ( 4.792 -2.201 -0.044) 5.273 3.842 ( 4.792 2.201 -0.044) 5.273 3.958 ( 0.717 -1.358 1.775) 2.348 3.958 ( 0.717 1.358 1.775) 2.348 4.055 ( -1.344 -1.891 -2.470) 3.389 4.055 ( -1.344 1.891 -2.470) 3.389 4.101 ( 0.274 -0.942 -0.492) 1.098 4.101 ( 0.274 0.942 -0.492) 1.098 4.140 ( 2.111 -3.311 1.526) 4.213 4.140 ( 2.111 3.311 1.526) 4.213 4.188 ( 1.381 -1.117 -0.717) 1.915 4.188 ( 1.381 1.117 -0.717) 1.915 4.250 ( -0.653 -1.064 1.352) 1.841 4.250 ( -0.653 1.064 1.352) 1.841 4.329 ( -0.112 -1.168 -0.791) 1.415 4.329 ( -0.112 1.168 -0.791) 1.415 4.413 ( -1.088 -0.870 -0.140) 1.400 4.413 ( -1.088 0.870 -0.140) 1.400 4.489 ( -0.396 -0.204 -0.527) 0.690 4.489 ( -0.396 0.204 -0.527) 0.690 4.821 ( -0.300 -0.476 0.323) 0.648 4.821 ( -0.300 0.476 0.323) 0.648 5.044 ( -2.251 -0.834 0.210) 2.410 5.044 ( -2.251 0.834 0.210) 2.410 5.170 ( -0.081 -0.710 -0.119) 0.725 5.170 ( -0.081 0.710 -0.119) 0.725 5.407 ( 3.881 -1.285 0.310) 4.100 5.407 ( 3.881 1.285 0.310) 4.100 5.581 ( 0.091 -0.241 -0.109) 0.280 5.581 ( 0.091 0.241 -0.109) 0.280 5.846 ( -1.133 -0.193 -0.172) 1.163 5.846 ( -1.133 0.193 -0.172) 1.163 5.929 ( -2.468 -2.159 -0.667) 3.346 5.929 ( -2.468 2.159 -0.667) 3.346 6.019 ( -1.708 -2.666 0.657) 3.233 6.019 ( -1.708 2.666 0.657) 3.233 ======================= Grid point 101 (40/40) ======================= q-point: (-0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -7.193 -3.499 -3.152) 8.598 0.891 ( -7.193 3.499 -3.152) 8.598 1.030 ( 2.162 -9.529 -0.415) 9.780 1.030 ( 2.162 9.529 -0.415) 9.780 1.077 ( 0.134 -6.747 1.823) 6.990 1.077 ( 0.134 6.747 1.823) 6.990 1.213 ( -6.676 -3.170 1.091) 7.471 1.213 ( -6.676 3.170 1.091) 7.471 1.366 ( -4.540 -5.764 -0.295) 7.343 1.366 ( -4.540 5.764 -0.295) 7.343 1.501 ( 2.493 -2.046 0.184) 3.231 1.501 ( 2.493 2.046 0.184) 3.231 1.629 ( 4.363 -1.911 1.466) 4.984 1.629 ( 4.363 1.911 1.466) 4.984 1.695 ( -0.037 -3.445 0.437) 3.473 1.695 ( -0.037 3.445 0.437) 3.473 1.798 ( 1.389 -3.804 3.160) 5.137 1.798 ( 1.389 3.804 3.160) 5.137 1.917 ( 0.550 -4.679 -3.346) 5.778 1.917 ( 0.550 4.679 -3.346) 5.778 1.931 ( -1.052 -0.891 -2.238) 2.628 1.931 ( -1.052 0.891 -2.238) 2.628 1.985 ( -0.028 -2.507 0.410) 2.541 1.985 ( -0.028 2.507 0.410) 2.541 2.076 ( 1.110 -3.796 2.463) 4.660 2.076 ( 1.110 3.796 2.463) 4.660 2.163 ( 2.583 -1.882 -1.362) 3.474 2.163 ( 2.583 1.882 -1.362) 3.474 2.216 ( 2.154 -2.776 0.154) 3.517 2.216 ( 2.154 2.776 0.154) 3.517 2.336 ( -1.452 -0.964 4.227) 4.572 2.336 ( -1.452 0.964 4.227) 4.572 2.444 ( -1.215 -1.656 1.058) 2.311 2.444 ( -1.215 1.656 1.058) 2.311 2.531 ( -3.248 -0.890 -0.426) 3.395 2.531 ( -3.248 0.890 -0.426) 3.395 2.582 ( -1.683 -1.133 -1.247) 2.381 2.582 ( -1.683 1.133 -1.247) 2.381 2.649 ( 1.687 -0.614 -4.078) 4.455 2.649 ( 1.687 0.614 -4.078) 4.455 2.707 ( -3.236 -1.098 -0.980) 3.555 2.707 ( -3.236 1.098 -0.980) 3.555 2.835 ( 0.438 -1.430 1.254) 1.952 2.835 ( 0.438 1.430 1.254) 1.952 2.901 ( -0.861 -1.447 -0.021) 1.684 2.901 ( -0.861 1.447 -0.021) 1.684 2.957 ( -0.271 -2.098 -0.946) 2.318 2.957 ( -0.271 2.098 -0.946) 2.318 3.040 ( 0.100 -1.589 -0.796) 1.780 3.040 ( 0.100 1.589 -0.796) 1.780 3.087 ( 2.759 -0.917 -0.088) 2.909 3.087 ( 2.759 0.917 -0.088) 2.909 3.116 ( -0.154 -1.370 -1.032) 1.722 3.116 ( -0.154 1.370 -1.032) 1.722 3.202 ( -2.098 -0.875 1.574) 2.765 3.202 ( -2.098 0.875 1.574) 2.765 3.274 ( 2.448 -3.260 1.646) 4.397 3.274 ( 2.448 3.260 1.646) 4.397 3.319 ( 0.298 -2.896 -3.876) 4.848 3.319 ( 0.298 2.896 -3.876) 4.848 3.431 ( 1.050 -2.044 1.243) 2.613 3.431 ( 1.050 2.044 1.243) 2.613 3.474 ( -1.947 -1.618 1.634) 3.014 3.474 ( -1.947 1.618 1.634) 3.014 3.526 ( 1.012 -1.314 0.997) 1.935 3.526 ( 1.012 1.314 0.997) 1.935 3.555 ( 0.313 -2.722 2.340) 3.604 3.555 ( 0.313 2.722 2.340) 3.604 3.648 ( 1.442 -1.543 -3.661) 4.226 3.648 ( 1.442 1.543 -3.661) 4.226 3.693 ( -0.860 -0.978 0.760) 1.507 3.693 ( -0.860 0.978 0.760) 1.507 3.903 ( 3.475 -2.155 -1.858) 4.491 3.903 ( 3.475 2.155 -1.858) 4.491 3.993 ( 0.989 -1.554 0.726) 1.980 3.993 ( 0.989 1.554 0.726) 1.980 4.043 ( 0.675 -0.637 -0.526) 1.067 4.043 ( 0.675 0.637 -0.526) 1.067 4.111 ( 1.193 -1.830 1.129) 2.459 4.111 ( 1.193 1.830 1.129) 2.459 4.179 ( 0.678 -1.267 0.834) 1.662 4.179 ( 0.678 1.267 0.834) 1.662 4.211 ( 1.240 -0.598 0.409) 1.436 4.211 ( 1.240 0.598 0.409) 1.436 4.261 ( 0.166 -1.125 1.168) 1.630 4.261 ( 0.166 1.125 1.168) 1.630 4.326 ( 0.527 -0.789 -0.176) 0.965 4.326 ( 0.527 0.789 -0.176) 0.965 4.398 ( -0.673 -1.565 0.370) 1.743 4.398 ( -0.673 1.565 0.370) 1.743 4.453 ( -2.195 -1.949 -1.762) 3.424 4.453 ( -2.195 1.949 -1.762) 3.424 4.820 ( -0.274 -0.406 0.579) 0.758 4.820 ( -0.274 0.406 0.579) 0.758 5.004 ( -2.247 -1.359 0.846) 2.759 5.004 ( -2.247 1.359 0.846) 2.759 5.160 ( -0.215 -0.361 -1.200) 1.272 5.160 ( -0.215 0.361 -1.200) 1.272 5.487 ( 3.771 -2.737 -0.403) 4.677 5.487 ( 3.771 2.737 -0.403) 4.677 5.594 ( 1.958 -0.399 -0.027) 1.999 5.594 ( 1.958 0.399 -0.027) 1.999 5.821 ( -2.669 -1.317 0.290) 2.991 5.821 ( -2.669 1.317 0.290) 2.991 5.858 ( -2.799 -2.224 -0.034) 3.575 5.858 ( -2.799 2.224 -0.034) 3.575 5.994 ( -1.652 -3.236 -0.040) 3.633 5.994 ( -1.652 3.236 -0.040) 3.633 =================== 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 3/11664 10.0 38.708 31.052 29.598 0.000 -4.233 0.000 3/11664 20.0 7.885 6.478 6.848 0.000 -1.055 0.000 3/11664 30.0 3.658 3.080 3.260 0.000 -0.496 0.000 3/11664 40.0 2.293 1.957 2.059 0.000 -0.310 0.000 3/11664 50.0 1.663 1.431 1.499 0.000 -0.223 0.000 3/11664 60.0 1.309 1.132 1.182 0.000 -0.174 0.000 3/11664 70.0 1.083 0.940 0.980 0.000 -0.143 0.000 3/11664 80.0 0.927 0.807 0.839 0.000 -0.121 0.000 3/11664 90.0 0.811 0.707 0.735 0.000 -0.105 0.000 3/11664 100.0 0.723 0.631 0.655 0.000 -0.093 0.000 3/11664 110.0 0.652 0.570 0.591 0.000 -0.083 0.000 3/11664 120.0 0.595 0.520 0.539 0.000 -0.075 0.000 3/11664 130.0 0.547 0.478 0.495 0.000 -0.069 0.000 3/11664 140.0 0.506 0.443 0.458 0.000 -0.064 0.000 3/11664 150.0 0.471 0.413 0.427 0.000 -0.059 0.000 3/11664 160.0 0.441 0.386 0.399 0.000 -0.055 0.000 3/11664 170.0 0.415 0.363 0.375 0.000 -0.052 0.000 3/11664 180.0 0.391 0.342 0.354 0.000 -0.048 0.000 3/11664 190.0 0.370 0.324 0.335 0.000 -0.046 0.000 3/11664 200.0 0.351 0.308 0.318 0.000 -0.043 0.000 3/11664 210.0 0.335 0.293 0.302 0.000 -0.041 0.000 3/11664 220.0 0.319 0.279 0.288 0.000 -0.039 0.000 3/11664 230.0 0.305 0.267 0.276 0.000 -0.037 0.000 3/11664 240.0 0.292 0.256 0.264 0.000 -0.036 0.000 3/11664 250.0 0.281 0.246 0.253 0.000 -0.034 0.000 3/11664 260.0 0.270 0.236 0.244 0.000 -0.033 0.000 3/11664 270.0 0.260 0.227 0.235 0.000 -0.032 0.000 3/11664 280.0 0.250 0.219 0.226 0.000 -0.031 0.000 3/11664 290.0 0.242 0.212 0.218 0.000 -0.029 0.000 3/11664 300.0 0.234 0.205 0.211 0.000 -0.028 0.000 3/11664 310.0 0.226 0.198 0.204 0.000 -0.028 0.000 3/11664 320.0 0.219 0.192 0.198 0.000 -0.027 0.000 3/11664 330.0 0.212 0.186 0.192 0.000 -0.026 0.000 3/11664 340.0 0.206 0.180 0.186 0.000 -0.025 0.000 3/11664 350.0 0.200 0.175 0.181 0.000 -0.024 0.000 3/11664 360.0 0.194 0.170 0.176 0.000 -0.024 0.000 3/11664 370.0 0.189 0.166 0.171 0.000 -0.023 0.000 3/11664 380.0 0.184 0.161 0.166 0.000 -0.022 0.000 3/11664 390.0 0.180 0.157 0.162 0.000 -0.022 0.000 3/11664 400.0 0.175 0.153 0.158 0.000 -0.021 0.000 3/11664 410.0 0.171 0.150 0.154 0.000 -0.021 0.000 3/11664 420.0 0.167 0.146 0.150 0.000 -0.020 0.000 3/11664 430.0 0.163 0.143 0.147 0.000 -0.020 0.000 3/11664 440.0 0.159 0.139 0.144 0.000 -0.019 0.000 3/11664 450.0 0.156 0.136 0.140 0.000 -0.019 0.000 3/11664 460.0 0.152 0.133 0.137 0.000 -0.018 0.000 3/11664 470.0 0.149 0.130 0.134 0.000 -0.018 0.000 3/11664 480.0 0.146 0.128 0.132 0.000 -0.018 0.000 3/11664 490.0 0.143 0.125 0.129 0.000 -0.017 0.000 3/11664 500.0 0.140 0.123 0.126 0.000 -0.017 0.000 3/11664 510.0 0.137 0.120 0.124 0.000 -0.017 0.000 3/11664 520.0 0.135 0.118 0.122 0.000 -0.016 0.000 3/11664 530.0 0.132 0.116 0.119 0.000 -0.016 0.000 3/11664 540.0 0.130 0.114 0.117 0.000 -0.016 0.000 3/11664 550.0 0.127 0.111 0.115 0.000 -0.015 0.000 3/11664 560.0 0.125 0.109 0.113 0.000 -0.015 0.000 3/11664 570.0 0.123 0.108 0.111 0.000 -0.015 0.000 3/11664 580.0 0.121 0.106 0.109 0.000 -0.015 0.000 3/11664 590.0 0.119 0.104 0.107 0.000 -0.014 0.000 3/11664 600.0 0.117 0.102 0.105 0.000 -0.014 0.000 3/11664 610.0 0.115 0.101 0.104 0.000 -0.014 0.000 3/11664 620.0 0.113 0.099 0.102 0.000 -0.014 0.000 3/11664 630.0 0.111 0.097 0.100 0.000 -0.013 0.000 3/11664 640.0 0.109 0.096 0.099 0.000 -0.013 0.000 3/11664 650.0 0.108 0.094 0.097 0.000 -0.013 0.000 3/11664 660.0 0.106 0.093 0.096 0.000 -0.013 0.000 3/11664 670.0 0.104 0.092 0.094 0.000 -0.013 0.000 3/11664 680.0 0.103 0.090 0.093 0.000 -0.012 0.000 3/11664 690.0 0.101 0.089 0.092 0.000 -0.012 0.000 3/11664 700.0 0.100 0.088 0.090 0.000 -0.012 0.000 3/11664 710.0 0.099 0.086 0.089 0.000 -0.012 0.000 3/11664 720.0 0.097 0.085 0.088 0.000 -0.012 0.000 3/11664 730.0 0.096 0.084 0.087 0.000 -0.012 0.000 3/11664 740.0 0.095 0.083 0.085 0.000 -0.011 0.000 3/11664 750.0 0.093 0.082 0.084 0.000 -0.011 0.000 3/11664 760.0 0.092 0.081 0.083 0.000 -0.011 0.000 3/11664 770.0 0.091 0.080 0.082 0.000 -0.011 0.000 3/11664 780.0 0.090 0.079 0.081 0.000 -0.011 0.000 3/11664 790.0 0.089 0.078 0.080 0.000 -0.011 0.000 3/11664 800.0 0.087 0.077 0.079 0.000 -0.011 0.000 3/11664 810.0 0.086 0.076 0.078 0.000 -0.010 0.000 3/11664 820.0 0.085 0.075 0.077 0.000 -0.010 0.000 3/11664 830.0 0.084 0.074 0.076 0.000 -0.010 0.000 3/11664 840.0 0.083 0.073 0.075 0.000 -0.010 0.000 3/11664 850.0 0.082 0.072 0.074 0.000 -0.010 0.000 3/11664 860.0 0.081 0.071 0.073 0.000 -0.010 0.000 3/11664 870.0 0.080 0.070 0.073 0.000 -0.010 0.000 3/11664 880.0 0.080 0.070 0.072 0.000 -0.010 0.000 3/11664 890.0 0.079 0.069 0.071 0.000 -0.009 0.000 3/11664 900.0 0.078 0.068 0.070 0.000 -0.009 0.000 3/11664 910.0 0.077 0.067 0.069 0.000 -0.009 0.000 3/11664 920.0 0.076 0.067 0.069 0.000 -0.009 0.000 3/11664 930.0 0.075 0.066 0.068 0.000 -0.009 0.000 3/11664 940.0 0.074 0.065 0.067 0.000 -0.009 0.000 3/11664 950.0 0.074 0.065 0.066 0.000 -0.009 0.000 3/11664 960.0 0.073 0.064 0.066 0.000 -0.009 0.000 3/11664 970.0 0.072 0.063 0.065 0.000 -0.009 0.000 3/11664 980.0 0.071 0.063 0.064 0.000 -0.009 0.000 3/11664 990.0 0.071 0.062 0.064 0.000 -0.009 0.000 3/11664 1000.0 0.070 0.061 0.063 0.000 -0.008 0.000 3/11664 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:50:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|