----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:25:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 19.090877380000002 0.000000000000000 0.000000000000000 b 0.000000000000000 6.585647530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.202075819999999 Atomic positions (fractional): *1 Rb 0.84264009154014 0.25000000000000 0.62484497648681 85.468 *2 Rb 0.51288923423795 0.25000000000000 0.62568281756846 85.468 *3 Rb 0.98677764814958 0.75000000000000 0.62430973575114 85.468 *4 Rb 0.65619491825494 0.75000000000000 0.62514259458173 85.468 5 Rb 0.01288923423795 0.25000000000000 0.87431718243154 85.468 6 Rb 0.34264009154015 0.25000000000000 0.87515502351319 85.468 7 Rb 0.15619491825494 0.75000000000000 0.87485740541827 85.468 8 Rb 0.48677764814958 0.75000000000000 0.87569026424886 85.468 9 Rb 0.65735990845986 0.75000000000000 0.12484497648681 85.468 10 Rb 0.84380508174506 0.25000000000000 0.12514259458173 85.468 11 Rb 0.98711076576205 0.75000000000000 0.12568281756846 85.468 12 Rb 0.51322235185042 0.25000000000000 0.12430973575114 85.468 13 Rb 0.34380508174506 0.25000000000000 0.37485740541827 85.468 14 Rb 0.48711076576204 0.75000000000000 0.37431718243154 85.468 15 Rb 0.01322235185042 0.25000000000000 0.37569026424886 85.468 16 Rb 0.15735990845986 0.75000000000000 0.37515502351319 85.468 *17 Sb 0.16549822590982 0.25000000000000 0.61556813975750 121.760 *18 Sb 0.33495210463026 0.75000000000000 0.63413091086756 121.760 19 Sb 0.83495210463026 0.75000000000000 0.86586908913244 121.760 20 Sb 0.66549822590982 0.25000000000000 0.88443186024250 121.760 21 Sb 0.33450177409018 0.75000000000000 0.11556813975750 121.760 22 Sb 0.16504789536974 0.25000000000000 0.13413091086756 121.760 23 Sb 0.66504789536974 0.25000000000000 0.36586908913244 121.760 24 Sb 0.83450177409018 0.75000000000000 0.38443186024250 121.760 *25 O 0.40065319880061 0.52711708740873 0.62630382050431 15.999 *26 O 0.09981436028837 0.02716351799387 0.62397134996940 15.999 *27 O 0.80929642762441 0.75000000000000 0.62532577554947 15.999 28 O 0.09981436028837 0.47283648200613 0.62397134996940 15.999 29 O 0.40065319880061 0.97288291259127 0.62630382050431 15.999 30 O 0.90065319880061 0.52711708740873 0.87369617949569 15.999 31 O 0.30929642762441 0.75000000000000 0.87467422445053 15.999 32 O 0.59981436028837 0.47283648200613 0.87602865003060 15.999 33 O 0.59981436028837 0.02716351799387 0.87602865003060 15.999 34 O 0.90065319880061 0.97288291259127 0.87369617949569 15.999 35 O 0.09934680119939 0.02711708740873 0.12630382050431 15.999 36 O 0.09934680119939 0.47288291259127 0.12630382050431 15.999 37 O 0.40018563971163 0.97283648200613 0.12397134996940 15.999 38 O 0.40018563971163 0.52716351799387 0.12397134996940 15.999 39 O 0.69070357237559 0.25000000000000 0.12532577554947 15.999 40 O 0.59934680119939 0.02711708740873 0.37369617949569 15.999 41 O 0.59934680119939 0.47288291259127 0.37369617949569 15.999 42 O 0.90018563971163 0.52716351799387 0.37602865003060 15.999 43 O 0.90018563971163 0.97283648200613 0.37602865003060 15.999 44 O 0.19070357237559 0.25000000000000 0.37467422445053 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 19.090877380000002 0.000000000000000 0.000000000000000 b 0.000000000000000 6.585647530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.202075819999999 Atomic positions (fractional): *1 Rb 0.84264009154014 0.25000000000000 0.62484497648681 85.468 > 1 *2 Rb 0.51288923423795 0.25000000000000 0.62568281756846 85.468 > 2 *3 Rb 0.98677764814958 0.75000000000000 0.62430973575114 85.468 > 3 *4 Rb 0.65619491825494 0.75000000000000 0.62514259458173 85.468 > 4 5 Rb 0.01288923423795 0.25000000000000 0.87431718243154 85.468 > 5 6 Rb 0.34264009154015 0.25000000000000 0.87515502351319 85.468 > 6 7 Rb 0.15619491825494 0.75000000000000 0.87485740541827 85.468 > 7 8 Rb 0.48677764814958 0.75000000000000 0.87569026424886 85.468 > 8 9 Rb 0.65735990845986 0.75000000000000 0.12484497648681 85.468 > 9 10 Rb 0.84380508174506 0.25000000000000 0.12514259458173 85.468 > 10 11 Rb 0.98711076576205 0.75000000000000 0.12568281756846 85.468 > 11 12 Rb 0.51322235185042 0.25000000000000 0.12430973575114 85.468 > 12 13 Rb 0.34380508174506 0.25000000000000 0.37485740541827 85.468 > 13 14 Rb 0.48711076576204 0.75000000000000 0.37431718243154 85.468 > 14 15 Rb 0.01322235185042 0.25000000000000 0.37569026424886 85.468 > 15 16 Rb 0.15735990845986 0.75000000000000 0.37515502351319 85.468 > 16 *17 Sb 0.16549822590982 0.25000000000000 0.61556813975750 121.760 > 17 *18 Sb 0.33495210463026 0.75000000000000 0.63413091086756 121.760 > 18 19 Sb 0.83495210463026 0.75000000000000 0.86586908913244 121.760 > 19 20 Sb 0.66549822590982 0.25000000000000 0.88443186024250 121.760 > 20 21 Sb 0.33450177409018 0.75000000000000 0.11556813975750 121.760 > 21 22 Sb 0.16504789536974 0.25000000000000 0.13413091086756 121.760 > 22 23 Sb 0.66504789536974 0.25000000000000 0.36586908913244 121.760 > 23 24 Sb 0.83450177409018 0.75000000000000 0.38443186024250 121.760 > 24 *25 O 0.40065319880061 0.52711708740873 0.62630382050431 15.999 > 25 *26 O 0.09981436028837 0.02716351799387 0.62397134996940 15.999 > 26 *27 O 0.80929642762441 0.75000000000000 0.62532577554947 15.999 > 27 28 O 0.09981436028837 0.47283648200613 0.62397134996940 15.999 > 28 29 O 0.40065319880061 0.97288291259127 0.62630382050431 15.999 > 29 30 O 0.90065319880061 0.52711708740873 0.87369617949569 15.999 > 30 31 O 0.30929642762441 0.75000000000000 0.87467422445053 15.999 > 31 32 O 0.59981436028837 0.47283648200613 0.87602865003060 15.999 > 32 33 O 0.59981436028837 0.02716351799387 0.87602865003060 15.999 > 33 34 O 0.90065319880061 0.97288291259127 0.87369617949569 15.999 > 34 35 O 0.09934680119939 0.02711708740873 0.12630382050431 15.999 > 35 36 O 0.09934680119939 0.47288291259127 0.12630382050431 15.999 > 36 37 O 0.40018563971163 0.97283648200613 0.12397134996940 15.999 > 37 38 O 0.40018563971163 0.52716351799387 0.12397134996940 15.999 > 38 39 O 0.69070357237559 0.25000000000000 0.12532577554947 15.999 > 39 40 O 0.59934680119939 0.02711708740873 0.37369617949569 15.999 > 40 41 O 0.59934680119939 0.47288291259127 0.37369617949569 15.999 > 41 42 O 0.90018563971163 0.52716351799387 0.37602865003060 15.999 > 42 43 O 0.90018563971163 0.97283648200613 0.37602865003060 15.999 > 43 44 O 0.19070357237559 0.25000000000000 0.37467422445053 15.999 > 44 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.090877380000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.171295060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.202075819999999 Atomic positions (fractional): *1 Rb 0.84264009154014 0.12500000000000 0.62484497648681 85.468 > 1 2 Rb 0.84264009154014 0.62500000000000 0.62484497648681 85.468 > 1 *3 Rb 0.51288923423795 0.12500000000000 0.62568281756846 85.468 > 2 4 Rb 0.51288923423795 0.62500000000000 0.62568281756846 85.468 > 2 *5 Rb 0.98677764814958 0.37500000000000 0.62430973575114 85.468 > 3 6 Rb 0.98677764814958 0.87500000000000 0.62430973575114 85.468 > 3 *7 Rb 0.65619491825494 0.37500000000000 0.62514259458173 85.468 > 4 8 Rb 0.65619491825494 0.87500000000000 0.62514259458173 85.468 > 4 9 Rb 0.01288923423795 0.12500000000000 0.87431718243154 85.468 > 5 10 Rb 0.01288923423795 0.62500000000000 0.87431718243154 85.468 > 5 11 Rb 0.34264009154015 0.12500000000000 0.87515502351319 85.468 > 6 12 Rb 0.34264009154015 0.62500000000000 0.87515502351319 85.468 > 6 13 Rb 0.15619491825494 0.37500000000000 0.87485740541827 85.468 > 7 14 Rb 0.15619491825494 0.87500000000000 0.87485740541827 85.468 > 7 15 Rb 0.48677764814958 0.37500000000000 0.87569026424886 85.468 > 8 16 Rb 0.48677764814958 0.87500000000000 0.87569026424886 85.468 > 8 17 Rb 0.65735990845986 0.37500000000000 0.12484497648681 85.468 > 9 18 Rb 0.65735990845986 0.87500000000000 0.12484497648681 85.468 > 9 19 Rb 0.84380508174506 0.12500000000000 0.12514259458173 85.468 > 10 20 Rb 0.84380508174506 0.62500000000000 0.12514259458173 85.468 > 10 21 Rb 0.98711076576205 0.37500000000000 0.12568281756846 85.468 > 11 22 Rb 0.98711076576205 0.87500000000000 0.12568281756846 85.468 > 11 23 Rb 0.51322235185042 0.12500000000000 0.12430973575114 85.468 > 12 24 Rb 0.51322235185042 0.62500000000000 0.12430973575114 85.468 > 12 25 Rb 0.34380508174506 0.12500000000000 0.37485740541827 85.468 > 13 26 Rb 0.34380508174506 0.62500000000000 0.37485740541827 85.468 > 13 27 Rb 0.48711076576204 0.37500000000000 0.37431718243154 85.468 > 14 28 Rb 0.48711076576204 0.87500000000000 0.37431718243154 85.468 > 14 29 Rb 0.01322235185042 0.12500000000000 0.37569026424886 85.468 > 15 30 Rb 0.01322235185042 0.62500000000000 0.37569026424886 85.468 > 15 31 Rb 0.15735990845986 0.37500000000000 0.37515502351319 85.468 > 16 32 Rb 0.15735990845986 0.87500000000000 0.37515502351319 85.468 > 16 *33 Sb 0.16549822590982 0.12500000000000 0.61556813975750 121.760 > 17 34 Sb 0.16549822590982 0.62500000000000 0.61556813975750 121.760 > 17 *35 Sb 0.33495210463026 0.37500000000000 0.63413091086756 121.760 > 18 36 Sb 0.33495210463026 0.87500000000000 0.63413091086756 121.760 > 18 37 Sb 0.83495210463026 0.37500000000000 0.86586908913244 121.760 > 19 38 Sb 0.83495210463026 0.87500000000000 0.86586908913244 121.760 > 19 39 Sb 0.66549822590982 0.12500000000000 0.88443186024250 121.760 > 20 40 Sb 0.66549822590982 0.62500000000000 0.88443186024250 121.760 > 20 41 Sb 0.33450177409018 0.37500000000000 0.11556813975750 121.760 > 21 42 Sb 0.33450177409018 0.87500000000000 0.11556813975750 121.760 > 21 43 Sb 0.16504789536974 0.12500000000000 0.13413091086756 121.760 > 22 44 Sb 0.16504789536974 0.62500000000000 0.13413091086756 121.760 > 22 45 Sb 0.66504789536974 0.12500000000000 0.36586908913244 121.760 > 23 46 Sb 0.66504789536974 0.62500000000000 0.36586908913244 121.760 > 23 47 Sb 0.83450177409018 0.37500000000000 0.38443186024250 121.760 > 24 48 Sb 0.83450177409018 0.87500000000000 0.38443186024250 121.760 > 24 *49 O 0.40065319880061 0.26355854370436 0.62630382050431 15.999 > 25 50 O 0.40065319880061 0.76355854370436 0.62630382050431 15.999 > 25 *51 O 0.09981436028837 0.01358175899693 0.62397134996940 15.999 > 26 52 O 0.09981436028837 0.51358175899693 0.62397134996940 15.999 > 26 *53 O 0.80929642762441 0.37500000000000 0.62532577554947 15.999 > 27 54 O 0.80929642762441 0.87500000000000 0.62532577554947 15.999 > 27 55 O 0.09981436028837 0.23641824100307 0.62397134996940 15.999 > 28 56 O 0.09981436028837 0.73641824100307 0.62397134996940 15.999 > 28 57 O 0.40065319880061 0.48644145629564 0.62630382050431 15.999 > 29 58 O 0.40065319880061 0.98644145629564 0.62630382050431 15.999 > 29 59 O 0.90065319880061 0.26355854370436 0.87369617949569 15.999 > 30 60 O 0.90065319880061 0.76355854370436 0.87369617949569 15.999 > 30 61 O 0.30929642762441 0.37500000000000 0.87467422445053 15.999 > 31 62 O 0.30929642762441 0.87500000000000 0.87467422445053 15.999 > 31 63 O 0.59981436028837 0.23641824100307 0.87602865003060 15.999 > 32 64 O 0.59981436028837 0.73641824100307 0.87602865003060 15.999 > 32 65 O 0.59981436028837 0.01358175899693 0.87602865003060 15.999 > 33 66 O 0.59981436028837 0.51358175899693 0.87602865003060 15.999 > 33 67 O 0.90065319880061 0.48644145629564 0.87369617949569 15.999 > 34 68 O 0.90065319880061 0.98644145629564 0.87369617949569 15.999 > 34 69 O 0.09934680119939 0.01355854370436 0.12630382050431 15.999 > 35 70 O 0.09934680119939 0.51355854370436 0.12630382050431 15.999 > 35 71 O 0.09934680119939 0.23644145629564 0.12630382050431 15.999 > 36 72 O 0.09934680119939 0.73644145629564 0.12630382050431 15.999 > 36 73 O 0.40018563971163 0.48641824100307 0.12397134996940 15.999 > 37 74 O 0.40018563971163 0.98641824100307 0.12397134996940 15.999 > 37 75 O 0.40018563971163 0.26358175899693 0.12397134996940 15.999 > 38 76 O 0.40018563971163 0.76358175899693 0.12397134996940 15.999 > 38 77 O 0.69070357237559 0.12500000000000 0.12532577554947 15.999 > 39 78 O 0.69070357237559 0.62500000000000 0.12532577554947 15.999 > 39 79 O 0.59934680119939 0.01355854370436 0.37369617949569 15.999 > 40 80 O 0.59934680119939 0.51355854370436 0.37369617949569 15.999 > 40 81 O 0.59934680119939 0.23644145629564 0.37369617949569 15.999 > 41 82 O 0.59934680119939 0.73644145629564 0.37369617949569 15.999 > 41 83 O 0.90018563971163 0.26358175899693 0.37602865003060 15.999 > 42 84 O 0.90018563971163 0.76358175899693 0.37602865003060 15.999 > 42 85 O 0.90018563971163 0.48641824100307 0.37602865003060 15.999 > 43 86 O 0.90018563971163 0.98641824100307 0.37602865003060 15.999 > 43 87 O 0.19070357237559 0.12500000000000 0.37467422445053 15.999 > 44 88 O 0.19070357237559 0.62500000000000 0.37467422445053 15.999 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1347849 0.0000000 0.0000000 0.0000000 3.2240102 0.0000000 0.0000000 0.0000000 4.0084364 -------------------------- Born effective charges -------------------------- 1 Rb 0.8902206 0.0000000 -0.0021791 0.0000000 1.4989586 -0.0000000 -0.0045171 0.0000000 1.1806522 2 Rb 1.4771293 0.0000000 -0.0059057 0.0000000 1.1314574 -0.0000000 -0.0713191 0.0000000 1.2069616 3 Rb 1.5175320 0.0000000 -0.0064104 0.0000000 1.1075250 -0.0000000 -0.0726163 0.0000000 1.0112424 4 Rb 1.0762215 0.0000000 -0.0023665 0.0000000 1.3823579 -0.0000000 -0.0055671 0.0000000 1.4406624 5 Rb 1.4771293 0.0000000 0.0059057 0.0000000 1.1314574 -0.0000000 0.0713191 0.0000000 1.2069616 6 Rb 0.8902206 0.0000000 0.0021791 0.0000000 1.4989586 -0.0000000 0.0045171 0.0000000 1.1806522 7 Rb 1.0762215 0.0000000 0.0023665 0.0000000 1.3823579 -0.0000000 0.0055671 0.0000000 1.4406624 8 Rb 1.5175320 0.0000000 0.0064104 0.0000000 1.1075250 -0.0000000 0.0726163 0.0000000 1.0112424 9 Rb 0.8902206 0.0000000 0.0021791 0.0000000 1.4989586 -0.0000000 0.0045171 0.0000000 1.1806522 10 Rb 1.0762215 0.0000000 0.0023665 0.0000000 1.3823579 -0.0000000 0.0055671 0.0000000 1.4406624 11 Rb 1.4771293 0.0000000 0.0059057 0.0000000 1.1314574 -0.0000000 0.0713191 0.0000000 1.2069616 12 Rb 1.5175320 0.0000000 0.0064104 0.0000000 1.1075250 -0.0000000 0.0726163 0.0000000 1.0112424 13 Rb 1.0762215 0.0000000 -0.0023665 0.0000000 1.3823579 -0.0000000 -0.0055671 0.0000000 1.4406624 14 Rb 1.4771293 0.0000000 -0.0059057 0.0000000 1.1314574 -0.0000000 -0.0713191 0.0000000 1.2069616 15 Rb 1.5175320 0.0000000 -0.0064104 0.0000000 1.1075250 -0.0000000 -0.0726163 0.0000000 1.0112424 16 Rb 0.8902206 0.0000000 -0.0021791 0.0000000 1.4989586 -0.0000000 -0.0045171 0.0000000 1.1806522 17 Sb 1.5017532 0.0000000 -0.2093674 0.0000000 2.0597899 -0.0000000 -0.5652519 0.0000000 2.2144593 18 Sb 1.5091288 0.0000000 -0.2109961 0.0000000 2.0648530 -0.0000000 -0.5654790 0.0000000 2.2228312 19 Sb 1.5091288 0.0000000 0.2109961 0.0000000 2.0648530 -0.0000000 0.5654790 0.0000000 2.2228312 20 Sb 1.5017532 0.0000000 0.2093674 0.0000000 2.0597899 -0.0000000 0.5652519 0.0000000 2.2144593 21 Sb 1.5017532 0.0000000 0.2093674 0.0000000 2.0597899 -0.0000000 0.5652519 0.0000000 2.2144593 22 Sb 1.5091288 0.0000000 0.2109961 0.0000000 2.0648530 -0.0000000 0.5654790 0.0000000 2.2228312 23 Sb 1.5091288 0.0000000 -0.2109961 0.0000000 2.0648530 -0.0000000 -0.5654790 0.0000000 2.2228312 24 Sb 1.5017532 0.0000000 -0.2093674 0.0000000 2.0597899 -0.0000000 -0.5652519 0.0000000 2.2144593 25 O -1.7070093 0.3608926 -0.0813287 0.7828749 -2.0859849 0.0495141 0.2570718 -0.3724771 -1.1730160 26 O -1.7094005 -0.3584042 -0.0793877 -0.7769804 -2.0790516 -0.0464732 0.2602197 0.3743670 -1.1353675 27 O -1.1391658 0.0000000 -0.0041799 0.0000000 -0.9148688 -0.0000000 -0.0038202 0.0000000 -4.6600422 28 O -1.7094005 0.3584042 -0.0793877 0.7769804 -2.0790516 0.0464732 0.2602197 -0.3743670 -1.1353675 29 O -1.7070093 -0.3608926 -0.0813287 -0.7828749 -2.0859849 -0.0495141 0.2570718 0.3724771 -1.1730160 30 O -1.7070093 0.3608926 0.0813287 0.7828749 -2.0859849 -0.0495141 -0.2570718 0.3724771 -1.1730160 31 O -1.1391658 0.0000000 0.0041799 0.0000000 -0.9148688 -0.0000000 0.0038202 0.0000000 -4.6600422 32 O -1.7094005 0.3584042 0.0793877 0.7769804 -2.0790516 -0.0464732 -0.2602197 0.3743670 -1.1353675 33 O -1.7094005 -0.3584042 0.0793877 -0.7769804 -2.0790516 0.0464732 -0.2602197 -0.3743670 -1.1353675 34 O -1.7070093 -0.3608926 0.0813287 -0.7828749 -2.0859849 0.0495141 -0.2570718 -0.3724771 -1.1730160 35 O -1.7070093 -0.3608926 0.0813287 -0.7828749 -2.0859849 0.0495141 -0.2570718 -0.3724771 -1.1730160 36 O -1.7070093 0.3608926 0.0813287 0.7828749 -2.0859849 -0.0495141 -0.2570718 0.3724771 -1.1730160 37 O -1.7094005 -0.3584042 0.0793877 -0.7769804 -2.0790516 0.0464732 -0.2602197 -0.3743670 -1.1353675 38 O -1.7094005 0.3584042 0.0793877 0.7769804 -2.0790516 -0.0464732 -0.2602197 0.3743670 -1.1353675 39 O -1.1391658 0.0000000 0.0041799 0.0000000 -0.9148688 -0.0000000 0.0038202 0.0000000 -4.6600422 40 O -1.7070093 -0.3608926 -0.0813287 -0.7828749 -2.0859849 -0.0495141 0.2570718 0.3724771 -1.1730160 41 O -1.7070093 0.3608926 -0.0813287 0.7828749 -2.0859849 0.0495141 0.2570718 -0.3724771 -1.1730160 42 O -1.7094005 0.3584042 -0.0793877 0.7769804 -2.0790516 0.0464732 0.2602197 -0.3743670 -1.1353675 43 O -1.7094005 -0.3584042 -0.0793877 -0.7769804 -2.0790516 -0.0464732 0.2602197 0.3743670 -1.1353675 44 O -1.1391658 0.0000000 -0.0041799 0.0000000 -0.9148688 -0.0000000 -0.0038202 0.0000000 -4.6600422 ---------------------------------------------------------------------------- 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: 264/264 Permutation basis: 17556/17556 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2326 Number of blocks in projector: 2326 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: 582 Use submatrix version of eigh solver. (1) Block: 582 / 582 (2) Block: 250 / 582 (2) 232 eigenvectors found. (2) Block: 500 / 582 (2) 232 eigenvectors found. (2) Block: 582 / 582 (2) 65 eigenvectors found. (2) Complementary block size: 53 (2) Compute compressed projector. (2) Use standard solver. (2) 35 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 386 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 386 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 324 Use standard eigh solver. Tree of FC basis block matrices: - (2326, 2273), data: False |-- (324, 315), data: True |-- (324, 315), data: True |-- (324, 315), data: True |-- (386, 382), data: True |-- (386, 382), data: True |-- (582, 564), data: False |-- (582, 564), data: False |-- (582, 35), data: (582, 53) @ (53, 35) |-- (82, 65), data: True |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 88 / 88 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 720 - Time: 0.577 Solver_block: 200 / 720 - Time: 0.461 Solver_block: 300 / 720 - Time: 0.455 Solver_block: 400 / 720 - Time: 0.455 Solver_block: 500 / 720 - Time: 0.454 Solver_block: 600 / 720 - Time: 0.457 Solver_block: 700 / 720 - Time: 0.468 Solver_block: 720 / 720 - Time: 0.198 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.610 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 264/264 Permutation basis: 17556/17556 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2326 Number of blocks in projector: 2326 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: 582 Use submatrix version of eigh solver. (1) Block: 582 / 582 (2) Block: 250 / 582 (2) 232 eigenvectors found. (2) Block: 500 / 582 (2) 232 eigenvectors found. (2) Block: 582 / 582 (2) 65 eigenvectors found. (2) Complementary block size: 53 (2) Compute compressed projector. (2) Use standard solver. (2) 35 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 386 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 386 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 324 Use standard eigh solver. Tree of FC basis block matrices: - (2326, 2273), data: False |-- (324, 315), data: True |-- (324, 315), data: True |-- (324, 315), data: True |-- (386, 382), data: True |-- (386, 382), data: True |-- (582, 564), data: False |-- (582, 564), data: False |-- (582, 35), data: (582, 53) @ (53, 35) |-- (82, 65), data: True |-- (250, 232), data: True |-- (250, 232), 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 2026-01-09 04:26:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:26:17]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 19.090877380000002 0.000000000000000 0.000000000000000 b 0.000000000000000 6.585647530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.202075819999999 Atomic positions (fractional): 1 Rb 0.84264009154014 0.25000000000000 0.62484497648681 85.468 2 Rb 0.51288923423795 0.25000000000000 0.62568281756846 85.468 3 Rb 0.98677764814958 0.75000000000000 0.62430973575114 85.468 4 Rb 0.65619491825494 0.75000000000000 0.62514259458173 85.468 5 Rb 0.01288923423795 0.25000000000000 0.87431718243154 85.468 6 Rb 0.34264009154015 0.25000000000000 0.87515502351319 85.468 7 Rb 0.15619491825494 0.75000000000000 0.87485740541827 85.468 8 Rb 0.48677764814958 0.75000000000000 0.87569026424886 85.468 9 Rb 0.65735990845986 0.75000000000000 0.12484497648681 85.468 10 Rb 0.84380508174506 0.25000000000000 0.12514259458173 85.468 11 Rb 0.98711076576205 0.75000000000000 0.12568281756846 85.468 12 Rb 0.51322235185042 0.25000000000000 0.12430973575114 85.468 13 Rb 0.34380508174506 0.25000000000000 0.37485740541827 85.468 14 Rb 0.48711076576204 0.75000000000000 0.37431718243154 85.468 15 Rb 0.01322235185042 0.25000000000000 0.37569026424886 85.468 16 Rb 0.15735990845986 0.75000000000000 0.37515502351319 85.468 17 Sb 0.16549822590982 0.25000000000000 0.61556813975750 121.760 18 Sb 0.33495210463026 0.75000000000000 0.63413091086756 121.760 19 Sb 0.83495210463026 0.75000000000000 0.86586908913244 121.760 20 Sb 0.66549822590982 0.25000000000000 0.88443186024250 121.760 21 Sb 0.33450177409018 0.75000000000000 0.11556813975750 121.760 22 Sb 0.16504789536974 0.25000000000000 0.13413091086756 121.760 23 Sb 0.66504789536974 0.25000000000000 0.36586908913244 121.760 24 Sb 0.83450177409018 0.75000000000000 0.38443186024250 121.760 25 O 0.40065319880061 0.52711708740873 0.62630382050431 15.999 26 O 0.09981436028837 0.02716351799387 0.62397134996940 15.999 27 O 0.80929642762441 0.75000000000000 0.62532577554947 15.999 28 O 0.09981436028837 0.47283648200613 0.62397134996940 15.999 29 O 0.40065319880061 0.97288291259127 0.62630382050431 15.999 30 O 0.90065319880061 0.52711708740873 0.87369617949569 15.999 31 O 0.30929642762441 0.75000000000000 0.87467422445053 15.999 32 O 0.59981436028837 0.47283648200613 0.87602865003060 15.999 33 O 0.59981436028837 0.02716351799387 0.87602865003060 15.999 34 O 0.90065319880061 0.97288291259127 0.87369617949569 15.999 35 O 0.09934680119939 0.02711708740873 0.12630382050431 15.999 36 O 0.09934680119939 0.47288291259127 0.12630382050431 15.999 37 O 0.40018563971163 0.97283648200613 0.12397134996940 15.999 38 O 0.40018563971163 0.52716351799387 0.12397134996940 15.999 39 O 0.69070357237559 0.25000000000000 0.12532577554947 15.999 40 O 0.59934680119939 0.02711708740873 0.37369617949569 15.999 41 O 0.59934680119939 0.47288291259127 0.37369617949569 15.999 42 O 0.90018563971163 0.52716351799387 0.37602865003060 15.999 43 O 0.90018563971163 0.97283648200613 0.37602865003060 15.999 44 O 0.19070357237559 0.25000000000000 0.37467422445053 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.090877380000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.171295060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.202075819999999 Atomic positions (fractional): 1 Rb 0.84264009154014 0.12500000000000 0.62484497648681 85.468 > 1 2 Rb 0.84264009154014 0.62500000000000 0.62484497648681 85.468 > 1 3 Rb 0.51288923423795 0.12500000000000 0.62568281756846 85.468 > 3 4 Rb 0.51288923423795 0.62500000000000 0.62568281756846 85.468 > 3 5 Rb 0.98677764814958 0.37500000000000 0.62430973575114 85.468 > 5 6 Rb 0.98677764814958 0.87500000000000 0.62430973575114 85.468 > 5 7 Rb 0.65619491825494 0.37500000000000 0.62514259458173 85.468 > 7 8 Rb 0.65619491825494 0.87500000000000 0.62514259458173 85.468 > 7 9 Rb 0.01288923423795 0.12500000000000 0.87431718243154 85.468 > 9 10 Rb 0.01288923423795 0.62500000000000 0.87431718243154 85.468 > 9 11 Rb 0.34264009154015 0.12500000000000 0.87515502351319 85.468 > 11 12 Rb 0.34264009154015 0.62500000000000 0.87515502351319 85.468 > 11 13 Rb 0.15619491825494 0.37500000000000 0.87485740541827 85.468 > 13 14 Rb 0.15619491825494 0.87500000000000 0.87485740541827 85.468 > 13 15 Rb 0.48677764814958 0.37500000000000 0.87569026424886 85.468 > 15 16 Rb 0.48677764814958 0.87500000000000 0.87569026424886 85.468 > 15 17 Rb 0.65735990845986 0.37500000000000 0.12484497648681 85.468 > 17 18 Rb 0.65735990845986 0.87500000000000 0.12484497648681 85.468 > 17 19 Rb 0.84380508174506 0.12500000000000 0.12514259458173 85.468 > 19 20 Rb 0.84380508174506 0.62500000000000 0.12514259458173 85.468 > 19 21 Rb 0.98711076576205 0.37500000000000 0.12568281756846 85.468 > 21 22 Rb 0.98711076576205 0.87500000000000 0.12568281756846 85.468 > 21 23 Rb 0.51322235185042 0.12500000000000 0.12430973575114 85.468 > 23 24 Rb 0.51322235185042 0.62500000000000 0.12430973575114 85.468 > 23 25 Rb 0.34380508174506 0.12500000000000 0.37485740541827 85.468 > 25 26 Rb 0.34380508174506 0.62500000000000 0.37485740541827 85.468 > 25 27 Rb 0.48711076576204 0.37500000000000 0.37431718243154 85.468 > 27 28 Rb 0.48711076576204 0.87500000000000 0.37431718243154 85.468 > 27 29 Rb 0.01322235185042 0.12500000000000 0.37569026424886 85.468 > 29 30 Rb 0.01322235185042 0.62500000000000 0.37569026424886 85.468 > 29 31 Rb 0.15735990845986 0.37500000000000 0.37515502351319 85.468 > 31 32 Rb 0.15735990845986 0.87500000000000 0.37515502351319 85.468 > 31 33 Sb 0.16549822590982 0.12500000000000 0.61556813975750 121.760 > 33 34 Sb 0.16549822590982 0.62500000000000 0.61556813975750 121.760 > 33 35 Sb 0.33495210463026 0.37500000000000 0.63413091086756 121.760 > 35 36 Sb 0.33495210463026 0.87500000000000 0.63413091086756 121.760 > 35 37 Sb 0.83495210463026 0.37500000000000 0.86586908913244 121.760 > 37 38 Sb 0.83495210463026 0.87500000000000 0.86586908913244 121.760 > 37 39 Sb 0.66549822590982 0.12500000000000 0.88443186024250 121.760 > 39 40 Sb 0.66549822590982 0.62500000000000 0.88443186024250 121.760 > 39 41 Sb 0.33450177409018 0.37500000000000 0.11556813975750 121.760 > 41 42 Sb 0.33450177409018 0.87500000000000 0.11556813975750 121.760 > 41 43 Sb 0.16504789536974 0.12500000000000 0.13413091086756 121.760 > 43 44 Sb 0.16504789536974 0.62500000000000 0.13413091086756 121.760 > 43 45 Sb 0.66504789536974 0.12500000000000 0.36586908913244 121.760 > 45 46 Sb 0.66504789536974 0.62500000000000 0.36586908913244 121.760 > 45 47 Sb 0.83450177409018 0.37500000000000 0.38443186024250 121.760 > 47 48 Sb 0.83450177409018 0.87500000000000 0.38443186024250 121.760 > 47 49 O 0.40065319880061 0.26355854370436 0.62630382050431 15.999 > 49 50 O 0.40065319880061 0.76355854370436 0.62630382050431 15.999 > 49 51 O 0.09981436028837 0.01358175899693 0.62397134996940 15.999 > 51 52 O 0.09981436028837 0.51358175899693 0.62397134996940 15.999 > 51 53 O 0.80929642762441 0.37500000000000 0.62532577554947 15.999 > 53 54 O 0.80929642762441 0.87500000000000 0.62532577554947 15.999 > 53 55 O 0.09981436028837 0.23641824100307 0.62397134996940 15.999 > 55 56 O 0.09981436028837 0.73641824100307 0.62397134996940 15.999 > 55 57 O 0.40065319880061 0.48644145629564 0.62630382050431 15.999 > 57 58 O 0.40065319880061 0.98644145629564 0.62630382050431 15.999 > 57 59 O 0.90065319880061 0.26355854370436 0.87369617949569 15.999 > 59 60 O 0.90065319880061 0.76355854370436 0.87369617949569 15.999 > 59 61 O 0.30929642762441 0.37500000000000 0.87467422445053 15.999 > 61 62 O 0.30929642762441 0.87500000000000 0.87467422445053 15.999 > 61 63 O 0.59981436028837 0.23641824100307 0.87602865003060 15.999 > 63 64 O 0.59981436028837 0.73641824100307 0.87602865003060 15.999 > 63 65 O 0.59981436028837 0.01358175899693 0.87602865003060 15.999 > 65 66 O 0.59981436028837 0.51358175899693 0.87602865003060 15.999 > 65 67 O 0.90065319880061 0.48644145629564 0.87369617949569 15.999 > 67 68 O 0.90065319880061 0.98644145629564 0.87369617949569 15.999 > 67 69 O 0.09934680119939 0.01355854370436 0.12630382050431 15.999 > 69 70 O 0.09934680119939 0.51355854370436 0.12630382050431 15.999 > 69 71 O 0.09934680119939 0.23644145629564 0.12630382050431 15.999 > 71 72 O 0.09934680119939 0.73644145629564 0.12630382050431 15.999 > 71 73 O 0.40018563971163 0.48641824100307 0.12397134996940 15.999 > 73 74 O 0.40018563971163 0.98641824100307 0.12397134996940 15.999 > 73 75 O 0.40018563971163 0.26358175899693 0.12397134996940 15.999 > 75 76 O 0.40018563971163 0.76358175899693 0.12397134996940 15.999 > 75 77 O 0.69070357237559 0.12500000000000 0.12532577554947 15.999 > 77 78 O 0.69070357237559 0.62500000000000 0.12532577554947 15.999 > 77 79 O 0.59934680119939 0.01355854370436 0.37369617949569 15.999 > 79 80 O 0.59934680119939 0.51355854370436 0.37369617949569 15.999 > 79 81 O 0.59934680119939 0.23644145629564 0.37369617949569 15.999 > 81 82 O 0.59934680119939 0.73644145629564 0.37369617949569 15.999 > 81 83 O 0.90018563971163 0.26358175899693 0.37602865003060 15.999 > 83 84 O 0.90018563971163 0.76358175899693 0.37602865003060 15.999 > 83 85 O 0.90018563971163 0.48641824100307 0.37602865003060 15.999 > 85 86 O 0.90018563971163 0.98641824100307 0.37602865003060 15.999 > 85 87 O 0.19070357237559 0.12500000000000 0.37467422445053 15.999 > 87 88 O 0.19070357237559 0.62500000000000 0.37467422445053 15.999 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1347849 0.0000000 0.0000000 0.0000000 3.2240102 0.0000000 0.0000000 0.0000000 4.0084364 -------------------------- Born effective charges -------------------------- 1 Rb 0.8902206 0.0000000 -0.0021791 0.0000000 1.4989586 -0.0000000 -0.0045171 0.0000000 1.1806522 2 Rb 1.4771293 0.0000000 -0.0059057 0.0000000 1.1314574 -0.0000000 -0.0713191 0.0000000 1.2069616 3 Rb 1.5175320 0.0000000 -0.0064104 0.0000000 1.1075250 -0.0000000 -0.0726163 0.0000000 1.0112424 4 Rb 1.0762215 0.0000000 -0.0023665 0.0000000 1.3823579 -0.0000000 -0.0055671 0.0000000 1.4406624 5 Rb 1.4771293 0.0000000 0.0059057 0.0000000 1.1314574 -0.0000000 0.0713191 0.0000000 1.2069616 6 Rb 0.8902206 0.0000000 0.0021791 0.0000000 1.4989586 -0.0000000 0.0045171 0.0000000 1.1806522 7 Rb 1.0762215 0.0000000 0.0023665 0.0000000 1.3823579 -0.0000000 0.0055671 0.0000000 1.4406624 8 Rb 1.5175320 0.0000000 0.0064104 0.0000000 1.1075250 -0.0000000 0.0726163 0.0000000 1.0112424 9 Rb 0.8902206 0.0000000 0.0021791 0.0000000 1.4989586 -0.0000000 0.0045171 0.0000000 1.1806522 10 Rb 1.0762215 0.0000000 0.0023665 0.0000000 1.3823579 -0.0000000 0.0055671 0.0000000 1.4406624 11 Rb 1.4771293 0.0000000 0.0059057 0.0000000 1.1314574 -0.0000000 0.0713191 0.0000000 1.2069616 12 Rb 1.5175320 0.0000000 0.0064104 0.0000000 1.1075250 -0.0000000 0.0726163 0.0000000 1.0112424 13 Rb 1.0762215 0.0000000 -0.0023665 0.0000000 1.3823579 -0.0000000 -0.0055671 0.0000000 1.4406624 14 Rb 1.4771293 0.0000000 -0.0059057 0.0000000 1.1314574 -0.0000000 -0.0713191 0.0000000 1.2069616 15 Rb 1.5175320 0.0000000 -0.0064104 0.0000000 1.1075250 -0.0000000 -0.0726163 0.0000000 1.0112424 16 Rb 0.8902206 0.0000000 -0.0021791 0.0000000 1.4989586 -0.0000000 -0.0045171 0.0000000 1.1806522 17 Sb 1.5017532 0.0000000 -0.2093674 0.0000000 2.0597899 -0.0000000 -0.5652519 0.0000000 2.2144593 18 Sb 1.5091288 0.0000000 -0.2109961 0.0000000 2.0648530 -0.0000000 -0.5654790 0.0000000 2.2228312 19 Sb 1.5091288 0.0000000 0.2109961 0.0000000 2.0648530 -0.0000000 0.5654790 0.0000000 2.2228312 20 Sb 1.5017532 0.0000000 0.2093674 0.0000000 2.0597899 -0.0000000 0.5652519 0.0000000 2.2144593 21 Sb 1.5017532 0.0000000 0.2093674 0.0000000 2.0597899 -0.0000000 0.5652519 0.0000000 2.2144593 22 Sb 1.5091288 0.0000000 0.2109961 0.0000000 2.0648530 -0.0000000 0.5654790 0.0000000 2.2228312 23 Sb 1.5091288 0.0000000 -0.2109961 0.0000000 2.0648530 -0.0000000 -0.5654790 0.0000000 2.2228312 24 Sb 1.5017532 0.0000000 -0.2093674 0.0000000 2.0597899 -0.0000000 -0.5652519 0.0000000 2.2144593 25 O -1.7070093 0.3608926 -0.0813287 0.7828749 -2.0859849 0.0495141 0.2570718 -0.3724771 -1.1730160 26 O -1.7094005 -0.3584042 -0.0793877 -0.7769804 -2.0790516 -0.0464732 0.2602197 0.3743670 -1.1353675 27 O -1.1391658 0.0000000 -0.0041799 0.0000000 -0.9148688 -0.0000000 -0.0038202 0.0000000 -4.6600422 28 O -1.7094005 0.3584042 -0.0793877 0.7769804 -2.0790516 0.0464732 0.2602197 -0.3743670 -1.1353675 29 O -1.7070093 -0.3608926 -0.0813287 -0.7828749 -2.0859849 -0.0495141 0.2570718 0.3724771 -1.1730160 30 O -1.7070093 0.3608926 0.0813287 0.7828749 -2.0859849 -0.0495141 -0.2570718 0.3724771 -1.1730160 31 O -1.1391658 0.0000000 0.0041799 0.0000000 -0.9148688 -0.0000000 0.0038202 0.0000000 -4.6600422 32 O -1.7094005 0.3584042 0.0793877 0.7769804 -2.0790516 -0.0464732 -0.2602197 0.3743670 -1.1353675 33 O -1.7094005 -0.3584042 0.0793877 -0.7769804 -2.0790516 0.0464732 -0.2602197 -0.3743670 -1.1353675 34 O -1.7070093 -0.3608926 0.0813287 -0.7828749 -2.0859849 0.0495141 -0.2570718 -0.3724771 -1.1730160 35 O -1.7070093 -0.3608926 0.0813287 -0.7828749 -2.0859849 0.0495141 -0.2570718 -0.3724771 -1.1730160 36 O -1.7070093 0.3608926 0.0813287 0.7828749 -2.0859849 -0.0495141 -0.2570718 0.3724771 -1.1730160 37 O -1.7094005 -0.3584042 0.0793877 -0.7769804 -2.0790516 0.0464732 -0.2602197 -0.3743670 -1.1353675 38 O -1.7094005 0.3584042 0.0793877 0.7769804 -2.0790516 -0.0464732 -0.2602197 0.3743670 -1.1353675 39 O -1.1391658 0.0000000 0.0041799 0.0000000 -0.9148688 -0.0000000 0.0038202 0.0000000 -4.6600422 40 O -1.7070093 -0.3608926 -0.0813287 -0.7828749 -2.0859849 -0.0495141 0.2570718 0.3724771 -1.1730160 41 O -1.7070093 0.3608926 -0.0813287 0.7828749 -2.0859849 0.0495141 0.2570718 -0.3724771 -1.1730160 42 O -1.7094005 0.3584042 -0.0793877 0.7769804 -2.0790516 0.0464732 0.2602197 -0.3743670 -1.1353675 43 O -1.7094005 -0.3584042 -0.0793877 -0.7769804 -2.0790516 -0.0464732 0.2602197 0.3743670 -1.1353675 44 O -1.1391658 0.0000000 -0.0041799 0.0000000 -0.9148688 -0.0000000 -0.0038202 0.0000000 -4.6600422 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:26:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:26:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 19.090877380000002 0.000000000000000 0.000000000000000 b 0.000000000000000 6.585647530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.202075819999999 Atomic positions (fractional): 1 Rb 0.84264009154014 0.25000000000000 0.62484497648681 85.468 2 Rb 0.51288923423795 0.25000000000000 0.62568281756846 85.468 3 Rb 0.98677764814958 0.75000000000000 0.62430973575114 85.468 4 Rb 0.65619491825494 0.75000000000000 0.62514259458173 85.468 5 Rb 0.01288923423795 0.25000000000000 0.87431718243154 85.468 6 Rb 0.34264009154015 0.25000000000000 0.87515502351319 85.468 7 Rb 0.15619491825494 0.75000000000000 0.87485740541827 85.468 8 Rb 0.48677764814958 0.75000000000000 0.87569026424886 85.468 9 Rb 0.65735990845986 0.75000000000000 0.12484497648681 85.468 10 Rb 0.84380508174506 0.25000000000000 0.12514259458173 85.468 11 Rb 0.98711076576205 0.75000000000000 0.12568281756846 85.468 12 Rb 0.51322235185042 0.25000000000000 0.12430973575114 85.468 13 Rb 0.34380508174506 0.25000000000000 0.37485740541827 85.468 14 Rb 0.48711076576204 0.75000000000000 0.37431718243154 85.468 15 Rb 0.01322235185042 0.25000000000000 0.37569026424886 85.468 16 Rb 0.15735990845986 0.75000000000000 0.37515502351319 85.468 17 Sb 0.16549822590982 0.25000000000000 0.61556813975750 121.760 18 Sb 0.33495210463026 0.75000000000000 0.63413091086756 121.760 19 Sb 0.83495210463026 0.75000000000000 0.86586908913244 121.760 20 Sb 0.66549822590982 0.25000000000000 0.88443186024250 121.760 21 Sb 0.33450177409018 0.75000000000000 0.11556813975750 121.760 22 Sb 0.16504789536974 0.25000000000000 0.13413091086756 121.760 23 Sb 0.66504789536974 0.25000000000000 0.36586908913244 121.760 24 Sb 0.83450177409018 0.75000000000000 0.38443186024250 121.760 25 O 0.40065319880061 0.52711708740873 0.62630382050431 15.999 26 O 0.09981436028837 0.02716351799387 0.62397134996940 15.999 27 O 0.80929642762441 0.75000000000000 0.62532577554947 15.999 28 O 0.09981436028837 0.47283648200613 0.62397134996940 15.999 29 O 0.40065319880061 0.97288291259127 0.62630382050431 15.999 30 O 0.90065319880061 0.52711708740873 0.87369617949569 15.999 31 O 0.30929642762441 0.75000000000000 0.87467422445053 15.999 32 O 0.59981436028837 0.47283648200613 0.87602865003060 15.999 33 O 0.59981436028837 0.02716351799387 0.87602865003060 15.999 34 O 0.90065319880061 0.97288291259127 0.87369617949569 15.999 35 O 0.09934680119939 0.02711708740873 0.12630382050431 15.999 36 O 0.09934680119939 0.47288291259127 0.12630382050431 15.999 37 O 0.40018563971163 0.97283648200613 0.12397134996940 15.999 38 O 0.40018563971163 0.52716351799387 0.12397134996940 15.999 39 O 0.69070357237559 0.25000000000000 0.12532577554947 15.999 40 O 0.59934680119939 0.02711708740873 0.37369617949569 15.999 41 O 0.59934680119939 0.47288291259127 0.37369617949569 15.999 42 O 0.90018563971163 0.52716351799387 0.37602865003060 15.999 43 O 0.90018563971163 0.97283648200613 0.37602865003060 15.999 44 O 0.19070357237559 0.25000000000000 0.37467422445053 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.090877380000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.171295060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.202075819999999 Atomic positions (fractional): 1 Rb 0.84264009154014 0.12500000000000 0.62484497648681 85.468 > 1 2 Rb 0.84264009154014 0.62500000000000 0.62484497648681 85.468 > 1 3 Rb 0.51288923423795 0.12500000000000 0.62568281756846 85.468 > 3 4 Rb 0.51288923423795 0.62500000000000 0.62568281756846 85.468 > 3 5 Rb 0.98677764814958 0.37500000000000 0.62430973575114 85.468 > 5 6 Rb 0.98677764814958 0.87500000000000 0.62430973575114 85.468 > 5 7 Rb 0.65619491825494 0.37500000000000 0.62514259458173 85.468 > 7 8 Rb 0.65619491825494 0.87500000000000 0.62514259458173 85.468 > 7 9 Rb 0.01288923423795 0.12500000000000 0.87431718243154 85.468 > 9 10 Rb 0.01288923423795 0.62500000000000 0.87431718243154 85.468 > 9 11 Rb 0.34264009154015 0.12500000000000 0.87515502351319 85.468 > 11 12 Rb 0.34264009154015 0.62500000000000 0.87515502351319 85.468 > 11 13 Rb 0.15619491825494 0.37500000000000 0.87485740541827 85.468 > 13 14 Rb 0.15619491825494 0.87500000000000 0.87485740541827 85.468 > 13 15 Rb 0.48677764814958 0.37500000000000 0.87569026424886 85.468 > 15 16 Rb 0.48677764814958 0.87500000000000 0.87569026424886 85.468 > 15 17 Rb 0.65735990845986 0.37500000000000 0.12484497648681 85.468 > 17 18 Rb 0.65735990845986 0.87500000000000 0.12484497648681 85.468 > 17 19 Rb 0.84380508174506 0.12500000000000 0.12514259458173 85.468 > 19 20 Rb 0.84380508174506 0.62500000000000 0.12514259458173 85.468 > 19 21 Rb 0.98711076576205 0.37500000000000 0.12568281756846 85.468 > 21 22 Rb 0.98711076576205 0.87500000000000 0.12568281756846 85.468 > 21 23 Rb 0.51322235185042 0.12500000000000 0.12430973575114 85.468 > 23 24 Rb 0.51322235185042 0.62500000000000 0.12430973575114 85.468 > 23 25 Rb 0.34380508174506 0.12500000000000 0.37485740541827 85.468 > 25 26 Rb 0.34380508174506 0.62500000000000 0.37485740541827 85.468 > 25 27 Rb 0.48711076576204 0.37500000000000 0.37431718243154 85.468 > 27 28 Rb 0.48711076576204 0.87500000000000 0.37431718243154 85.468 > 27 29 Rb 0.01322235185042 0.12500000000000 0.37569026424886 85.468 > 29 30 Rb 0.01322235185042 0.62500000000000 0.37569026424886 85.468 > 29 31 Rb 0.15735990845986 0.37500000000000 0.37515502351319 85.468 > 31 32 Rb 0.15735990845986 0.87500000000000 0.37515502351319 85.468 > 31 33 Sb 0.16549822590982 0.12500000000000 0.61556813975750 121.760 > 33 34 Sb 0.16549822590982 0.62500000000000 0.61556813975750 121.760 > 33 35 Sb 0.33495210463026 0.37500000000000 0.63413091086756 121.760 > 35 36 Sb 0.33495210463026 0.87500000000000 0.63413091086756 121.760 > 35 37 Sb 0.83495210463026 0.37500000000000 0.86586908913244 121.760 > 37 38 Sb 0.83495210463026 0.87500000000000 0.86586908913244 121.760 > 37 39 Sb 0.66549822590982 0.12500000000000 0.88443186024250 121.760 > 39 40 Sb 0.66549822590982 0.62500000000000 0.88443186024250 121.760 > 39 41 Sb 0.33450177409018 0.37500000000000 0.11556813975750 121.760 > 41 42 Sb 0.33450177409018 0.87500000000000 0.11556813975750 121.760 > 41 43 Sb 0.16504789536974 0.12500000000000 0.13413091086756 121.760 > 43 44 Sb 0.16504789536974 0.62500000000000 0.13413091086756 121.760 > 43 45 Sb 0.66504789536974 0.12500000000000 0.36586908913244 121.760 > 45 46 Sb 0.66504789536974 0.62500000000000 0.36586908913244 121.760 > 45 47 Sb 0.83450177409018 0.37500000000000 0.38443186024250 121.760 > 47 48 Sb 0.83450177409018 0.87500000000000 0.38443186024250 121.760 > 47 49 O 0.40065319880061 0.26355854370436 0.62630382050431 15.999 > 49 50 O 0.40065319880061 0.76355854370436 0.62630382050431 15.999 > 49 51 O 0.09981436028837 0.01358175899693 0.62397134996940 15.999 > 51 52 O 0.09981436028837 0.51358175899693 0.62397134996940 15.999 > 51 53 O 0.80929642762441 0.37500000000000 0.62532577554947 15.999 > 53 54 O 0.80929642762441 0.87500000000000 0.62532577554947 15.999 > 53 55 O 0.09981436028837 0.23641824100307 0.62397134996940 15.999 > 55 56 O 0.09981436028837 0.73641824100307 0.62397134996940 15.999 > 55 57 O 0.40065319880061 0.48644145629564 0.62630382050431 15.999 > 57 58 O 0.40065319880061 0.98644145629564 0.62630382050431 15.999 > 57 59 O 0.90065319880061 0.26355854370436 0.87369617949569 15.999 > 59 60 O 0.90065319880061 0.76355854370436 0.87369617949569 15.999 > 59 61 O 0.30929642762441 0.37500000000000 0.87467422445053 15.999 > 61 62 O 0.30929642762441 0.87500000000000 0.87467422445053 15.999 > 61 63 O 0.59981436028837 0.23641824100307 0.87602865003060 15.999 > 63 64 O 0.59981436028837 0.73641824100307 0.87602865003060 15.999 > 63 65 O 0.59981436028837 0.01358175899693 0.87602865003060 15.999 > 65 66 O 0.59981436028837 0.51358175899693 0.87602865003060 15.999 > 65 67 O 0.90065319880061 0.48644145629564 0.87369617949569 15.999 > 67 68 O 0.90065319880061 0.98644145629564 0.87369617949569 15.999 > 67 69 O 0.09934680119939 0.01355854370436 0.12630382050431 15.999 > 69 70 O 0.09934680119939 0.51355854370436 0.12630382050431 15.999 > 69 71 O 0.09934680119939 0.23644145629564 0.12630382050431 15.999 > 71 72 O 0.09934680119939 0.73644145629564 0.12630382050431 15.999 > 71 73 O 0.40018563971163 0.48641824100307 0.12397134996940 15.999 > 73 74 O 0.40018563971163 0.98641824100307 0.12397134996940 15.999 > 73 75 O 0.40018563971163 0.26358175899693 0.12397134996940 15.999 > 75 76 O 0.40018563971163 0.76358175899693 0.12397134996940 15.999 > 75 77 O 0.69070357237559 0.12500000000000 0.12532577554947 15.999 > 77 78 O 0.69070357237559 0.62500000000000 0.12532577554947 15.999 > 77 79 O 0.59934680119939 0.01355854370436 0.37369617949569 15.999 > 79 80 O 0.59934680119939 0.51355854370436 0.37369617949569 15.999 > 79 81 O 0.59934680119939 0.23644145629564 0.37369617949569 15.999 > 81 82 O 0.59934680119939 0.73644145629564 0.37369617949569 15.999 > 81 83 O 0.90018563971163 0.26358175899693 0.37602865003060 15.999 > 83 84 O 0.90018563971163 0.76358175899693 0.37602865003060 15.999 > 83 85 O 0.90018563971163 0.48641824100307 0.37602865003060 15.999 > 85 86 O 0.90018563971163 0.98641824100307 0.37602865003060 15.999 > 85 87 O 0.19070357237559 0.12500000000000 0.37467422445053 15.999 > 87 88 O 0.19070357237559 0.62500000000000 0.37467422445053 15.999 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1347849 0.0000000 0.0000000 0.0000000 3.2240102 0.0000000 0.0000000 0.0000000 4.0084364 -------------------------- Born effective charges -------------------------- 1 Rb 0.8902206 0.0000000 -0.0021791 0.0000000 1.4989586 -0.0000000 -0.0045171 0.0000000 1.1806522 2 Rb 1.4771293 0.0000000 -0.0059057 0.0000000 1.1314574 -0.0000000 -0.0713191 0.0000000 1.2069616 3 Rb 1.5175320 0.0000000 -0.0064104 0.0000000 1.1075250 -0.0000000 -0.0726163 0.0000000 1.0112424 4 Rb 1.0762215 0.0000000 -0.0023665 0.0000000 1.3823579 -0.0000000 -0.0055671 0.0000000 1.4406624 5 Rb 1.4771293 0.0000000 0.0059057 0.0000000 1.1314574 -0.0000000 0.0713191 0.0000000 1.2069616 6 Rb 0.8902206 0.0000000 0.0021791 0.0000000 1.4989586 -0.0000000 0.0045171 0.0000000 1.1806522 7 Rb 1.0762215 0.0000000 0.0023665 0.0000000 1.3823579 -0.0000000 0.0055671 0.0000000 1.4406624 8 Rb 1.5175320 0.0000000 0.0064104 0.0000000 1.1075250 -0.0000000 0.0726163 0.0000000 1.0112424 9 Rb 0.8902206 0.0000000 0.0021791 0.0000000 1.4989586 -0.0000000 0.0045171 0.0000000 1.1806522 10 Rb 1.0762215 0.0000000 0.0023665 0.0000000 1.3823579 -0.0000000 0.0055671 0.0000000 1.4406624 11 Rb 1.4771293 0.0000000 0.0059057 0.0000000 1.1314574 -0.0000000 0.0713191 0.0000000 1.2069616 12 Rb 1.5175320 0.0000000 0.0064104 0.0000000 1.1075250 -0.0000000 0.0726163 0.0000000 1.0112424 13 Rb 1.0762215 0.0000000 -0.0023665 0.0000000 1.3823579 -0.0000000 -0.0055671 0.0000000 1.4406624 14 Rb 1.4771293 0.0000000 -0.0059057 0.0000000 1.1314574 -0.0000000 -0.0713191 0.0000000 1.2069616 15 Rb 1.5175320 0.0000000 -0.0064104 0.0000000 1.1075250 -0.0000000 -0.0726163 0.0000000 1.0112424 16 Rb 0.8902206 0.0000000 -0.0021791 0.0000000 1.4989586 -0.0000000 -0.0045171 0.0000000 1.1806522 17 Sb 1.5017532 0.0000000 -0.2093674 0.0000000 2.0597899 -0.0000000 -0.5652519 0.0000000 2.2144593 18 Sb 1.5091288 0.0000000 -0.2109961 0.0000000 2.0648530 -0.0000000 -0.5654790 0.0000000 2.2228312 19 Sb 1.5091288 0.0000000 0.2109961 0.0000000 2.0648530 -0.0000000 0.5654790 0.0000000 2.2228312 20 Sb 1.5017532 0.0000000 0.2093674 0.0000000 2.0597899 -0.0000000 0.5652519 0.0000000 2.2144593 21 Sb 1.5017532 0.0000000 0.2093674 0.0000000 2.0597899 -0.0000000 0.5652519 0.0000000 2.2144593 22 Sb 1.5091288 0.0000000 0.2109961 0.0000000 2.0648530 -0.0000000 0.5654790 0.0000000 2.2228312 23 Sb 1.5091288 0.0000000 -0.2109961 0.0000000 2.0648530 -0.0000000 -0.5654790 0.0000000 2.2228312 24 Sb 1.5017532 0.0000000 -0.2093674 0.0000000 2.0597899 -0.0000000 -0.5652519 0.0000000 2.2144593 25 O -1.7070093 0.3608926 -0.0813287 0.7828749 -2.0859849 0.0495141 0.2570718 -0.3724771 -1.1730160 26 O -1.7094005 -0.3584042 -0.0793877 -0.7769804 -2.0790516 -0.0464732 0.2602197 0.3743670 -1.1353675 27 O -1.1391658 0.0000000 -0.0041799 0.0000000 -0.9148688 -0.0000000 -0.0038202 0.0000000 -4.6600422 28 O -1.7094005 0.3584042 -0.0793877 0.7769804 -2.0790516 0.0464732 0.2602197 -0.3743670 -1.1353675 29 O -1.7070093 -0.3608926 -0.0813287 -0.7828749 -2.0859849 -0.0495141 0.2570718 0.3724771 -1.1730160 30 O -1.7070093 0.3608926 0.0813287 0.7828749 -2.0859849 -0.0495141 -0.2570718 0.3724771 -1.1730160 31 O -1.1391658 0.0000000 0.0041799 0.0000000 -0.9148688 -0.0000000 0.0038202 0.0000000 -4.6600422 32 O -1.7094005 0.3584042 0.0793877 0.7769804 -2.0790516 -0.0464732 -0.2602197 0.3743670 -1.1353675 33 O -1.7094005 -0.3584042 0.0793877 -0.7769804 -2.0790516 0.0464732 -0.2602197 -0.3743670 -1.1353675 34 O -1.7070093 -0.3608926 0.0813287 -0.7828749 -2.0859849 0.0495141 -0.2570718 -0.3724771 -1.1730160 35 O -1.7070093 -0.3608926 0.0813287 -0.7828749 -2.0859849 0.0495141 -0.2570718 -0.3724771 -1.1730160 36 O -1.7070093 0.3608926 0.0813287 0.7828749 -2.0859849 -0.0495141 -0.2570718 0.3724771 -1.1730160 37 O -1.7094005 -0.3584042 0.0793877 -0.7769804 -2.0790516 0.0464732 -0.2602197 -0.3743670 -1.1353675 38 O -1.7094005 0.3584042 0.0793877 0.7769804 -2.0790516 -0.0464732 -0.2602197 0.3743670 -1.1353675 39 O -1.1391658 0.0000000 0.0041799 0.0000000 -0.9148688 -0.0000000 0.0038202 0.0000000 -4.6600422 40 O -1.7070093 -0.3608926 -0.0813287 -0.7828749 -2.0859849 -0.0495141 0.2570718 0.3724771 -1.1730160 41 O -1.7070093 0.3608926 -0.0813287 0.7828749 -2.0859849 0.0495141 0.2570718 -0.3724771 -1.1730160 42 O -1.7094005 0.3584042 -0.0793877 0.7769804 -2.0790516 0.0464732 0.2602197 -0.3743670 -1.1353675 43 O -1.7094005 -0.3584042 -0.0793877 -0.7769804 -2.0790516 -0.0464732 0.2602197 0.3743670 -1.1353675 44 O -1.1391658 0.0000000 -0.0041799 0.0000000 -0.9148688 -0.0000000 -0.0038202 0.0000000 -4.6600422 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: 0.00000000 (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 ... [ 3 8 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.41, Number of G-points: 309, Lambda: 0.08 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: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 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 0.456 ( 0.000 0.000 0.000) 0.000 0.637 ( 0.000 0.000 0.000) 0.000 0.843 ( 0.000 0.000 0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.105 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.579 ( 0.000 0.000 0.000) 0.000 1.684 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 1.745 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 1.947 ( 0.000 0.000 0.000) 0.000 1.977 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.092 ( 0.000 0.000 0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.114 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.282 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.444 ( 0.000 0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.698 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 2.804 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.274 ( 0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.396 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.405 ( 0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.594 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.773 ( 0.000 0.000 0.000) 0.000 3.801 ( 0.000 0.000 0.000) 0.000 3.859 ( 0.000 0.000 0.000) 0.000 3.886 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 4.003 ( 0.000 0.000 0.000) 0.000 4.012 ( 0.000 0.000 0.000) 0.000 4.025 ( 0.000 0.000 0.000) 0.000 4.271 ( 0.000 0.000 0.000) 0.000 4.384 ( 0.000 0.000 0.000) 0.000 4.541 ( 0.000 0.000 0.000) 0.000 4.615 ( 0.000 0.000 0.000) 0.000 4.682 ( 0.000 0.000 0.000) 0.000 5.542 ( 0.000 0.000 0.000) 0.000 5.555 ( 0.000 0.000 0.000) 0.000 5.649 ( 0.000 0.000 0.000) 0.000 5.659 ( 0.000 0.000 0.000) 0.000 6.355 ( 0.000 0.000 0.000) 0.000 6.365 ( 0.000 0.000 0.000) 0.000 6.392 ( 0.000 0.000 0.000) 0.000 6.402 ( 0.000 0.000 0.000) 0.000 7.370 ( 0.000 0.000 0.000) 0.000 7.374 ( 0.000 0.000 0.000) 0.000 7.463 ( 0.000 0.000 0.000) 0.000 7.467 ( 0.000 0.000 0.000) 0.000 7.467 ( 0.000 0.000 0.000) 0.000 7.472 ( 0.000 0.000 0.000) 0.000 7.776 ( 0.000 0.000 0.000) 0.000 7.790 ( 0.000 0.000 0.000) 0.000 8.659 ( 0.000 0.000 0.000) 0.000 8.659 ( 0.000 0.000 0.000) 0.000 8.734 ( 0.000 0.000 0.000) 0.000 8.736 ( 0.000 0.000 0.000) 0.000 9.021 ( 0.000 0.000 0.000) 0.000 9.048 ( 0.000 0.000 0.000) 0.000 9.055 ( 0.000 0.000 0.000) 0.000 9.141 ( 0.000 0.000 0.000) 0.000 9.603 ( 0.000 0.000 0.000) 0.000 10.157 ( 0.000 0.000 0.000) 0.000 10.159 ( 0.000 0.000 0.000) 0.000 10.348 ( 0.000 0.000 0.000) 0.000 17.444 ( 0.000 0.000 0.000) 0.000 17.445 ( 0.000 0.000 0.000) 0.000 17.542 ( 0.000 0.000 0.000) 0.000 17.543 ( 0.000 0.000 0.000) 0.000 18.895 ( 0.000 0.000 0.000) 0.000 18.895 ( 0.000 0.000 0.000) 0.000 18.904 ( 0.000 0.000 0.000) 0.000 18.904 ( 0.000 0.000 0.000) 0.000 18.967 ( 0.000 0.000 0.000) 0.000 18.971 ( 0.000 0.000 0.000) 0.000 19.039 ( 0.000 0.000 0.000) 0.000 19.044 ( 0.000 0.000 0.000) 0.000 20.571 ( 0.000 0.000 0.000) 0.000 20.572 ( 0.000 0.000 0.000) 0.000 20.580 ( 0.000 0.000 0.000) 0.000 20.818 ( 0.000 0.000 0.000) 0.000 20.819 ( 0.000 0.000 0.000) 0.000 21.044 ( 0.000 0.000 0.000) 0.000 21.129 ( 0.000 0.000 0.000) 0.000 21.198 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.210 ( 11.399 0.000 0.000) 11.399 0.254 ( 14.273 0.000 0.000) 14.273 0.383 ( -7.755 0.000 0.000) 7.755 0.491 ( -12.423 0.000 0.000) 12.423 0.515 ( 28.889 0.000 0.000) 28.889 0.949 ( 7.836 0.000 0.000) 7.836 0.991 ( -24.555 0.000 0.000) 24.555 1.062 ( -4.719 0.000 0.000) 4.719 1.106 ( 3.443 0.000 0.000) 3.443 1.165 ( -2.802 0.000 0.000) 2.802 1.547 ( -1.096 0.000 0.000) 1.096 1.548 ( -1.365 0.000 0.000) 1.365 1.729 ( 2.176 0.000 0.000) 2.176 1.731 ( 1.719 0.000 0.000) 1.719 1.750 ( 0.519 0.000 0.000) 0.519 1.760 ( -0.464 0.000 0.000) 0.464 1.782 ( 0.369 0.000 0.000) 0.369 1.791 ( -0.562 0.000 0.000) 0.562 1.945 ( 0.073 0.000 0.000) 0.073 1.946 ( -0.073 0.000 0.000) 0.073 1.982 ( 0.473 0.000 0.000) 0.473 1.992 ( -0.732 0.000 0.000) 0.732 1.993 ( 5.000 0.000 0.000) 5.000 2.034 ( -1.596 0.000 0.000) 1.596 2.051 ( 1.865 0.000 0.000) 1.865 2.076 ( 1.678 0.000 0.000) 1.678 2.080 ( -1.263 0.000 0.000) 1.263 2.095 ( -0.420 0.000 0.000) 0.420 2.114 ( 0.403 0.000 0.000) 0.403 2.117 ( 0.020 0.000 0.000) 0.020 2.151 ( 0.750 0.000 0.000) 0.750 2.156 ( -0.158 0.000 0.000) 0.158 2.204 ( 1.366 0.000 0.000) 1.366 2.242 ( -2.739 0.000 0.000) 2.739 2.251 ( 11.612 0.000 0.000) 11.612 2.309 ( 3.176 0.000 0.000) 3.176 2.388 ( -4.851 0.000 0.000) 4.851 2.419 ( 3.740 0.000 0.000) 3.740 2.478 ( -2.647 0.000 0.000) 2.647 2.525 ( -14.343 0.000 0.000) 14.343 2.615 ( 0.804 0.000 0.000) 0.804 2.649 ( -2.132 0.000 0.000) 2.132 2.662 ( 1.049 0.000 0.000) 1.049 2.672 ( 0.218 0.000 0.000) 0.218 2.694 ( 0.199 0.000 0.000) 0.199 2.699 ( -0.282 0.000 0.000) 0.282 2.713 ( 0.348 0.000 0.000) 0.348 2.719 ( -0.294 0.000 0.000) 0.294 2.723 ( 1.701 0.000 0.000) 1.701 2.748 ( 4.041 0.000 0.000) 4.041 2.754 ( 0.608 0.000 0.000) 0.608 2.757 ( -2.603 0.000 0.000) 2.603 2.779 ( -1.707 0.000 0.000) 1.707 2.819 ( -3.224 0.000 0.000) 3.224 2.957 ( 2.166 0.000 0.000) 2.166 2.970 ( 1.720 0.000 0.000) 1.720 3.014 ( -1.774 0.000 0.000) 1.774 3.018 ( -1.225 0.000 0.000) 1.225 3.050 ( 1.773 0.000 0.000) 1.773 3.084 ( -1.771 0.000 0.000) 1.771 3.363 ( 4.512 0.000 0.000) 4.512 3.385 ( -0.538 0.000 0.000) 0.538 3.410 ( 0.504 0.000 0.000) 0.504 3.411 ( 0.978 0.000 0.000) 0.978 3.417 ( 3.829 0.000 0.000) 3.829 3.538 ( -6.074 0.000 0.000) 6.074 3.607 ( 2.099 0.000 0.000) 2.099 3.648 ( -2.114 0.000 0.000) 2.114 3.711 ( 0.261 0.000 0.000) 0.261 3.725 ( -1.174 0.000 0.000) 1.174 3.788 ( 1.164 0.000 0.000) 1.164 3.803 ( -0.302 0.000 0.000) 0.302 3.870 ( 1.135 0.000 0.000) 1.135 3.885 ( -0.317 0.000 0.000) 0.317 3.966 ( -0.022 0.000 0.000) 0.022 3.978 ( -1.434 0.000 0.000) 1.434 4.027 ( 0.557 0.000 0.000) 0.557 4.029 ( 0.261 0.000 0.000) 0.261 4.295 ( 2.420 0.000 0.000) 2.420 4.345 ( -3.086 0.000 0.000) 3.086 4.477 ( 2.875 0.000 0.000) 2.875 4.522 ( -2.044 0.000 0.000) 2.044 4.686 ( 0.387 0.000 0.000) 0.387 4.693 ( -0.365 0.000 0.000) 0.365 5.545 ( 0.327 0.000 0.000) 0.327 5.551 ( -0.359 0.000 0.000) 0.359 5.652 ( 0.283 0.000 0.000) 0.283 5.657 ( -0.251 0.000 0.000) 0.251 6.357 ( 0.218 0.000 0.000) 0.218 6.362 ( -0.289 0.000 0.000) 0.289 6.395 ( 0.298 0.000 0.000) 0.298 6.400 ( -0.228 0.000 0.000) 0.228 7.371 ( 0.105 0.000 0.000) 0.105 7.373 ( -0.085 0.000 0.000) 0.085 7.463 ( 0.063 0.000 0.000) 0.063 7.465 ( -0.111 0.000 0.000) 0.111 7.469 ( 0.121 0.000 0.000) 0.121 7.471 ( -0.073 0.000 0.000) 0.073 7.792 ( 0.220 0.000 0.000) 0.220 7.796 ( -0.259 0.000 0.000) 0.259 8.660 ( 0.124 0.000 0.000) 0.124 8.660 ( 0.110 0.000 0.000) 0.110 8.734 ( -0.095 0.000 0.000) 0.095 8.734 ( -0.128 0.000 0.000) 0.128 9.050 ( 0.164 0.000 0.000) 0.164 9.053 ( -0.184 0.000 0.000) 0.184 9.144 ( 0.281 0.000 0.000) 0.281 9.149 ( -0.249 0.000 0.000) 0.249 10.157 ( 0.043 0.000 0.000) 0.043 10.158 ( -0.056 0.000 0.000) 0.056 10.351 ( 0.234 0.000 0.000) 0.234 10.355 ( -0.224 0.000 0.000) 0.224 17.445 ( 0.015 0.000 0.000) 0.015 17.445 ( -0.018 0.000 0.000) 0.018 17.543 ( 0.033 0.000 0.000) 0.033 17.543 ( -0.030 0.000 0.000) 0.030 18.895 ( 0.013 0.000 0.000) 0.013 18.895 ( -0.011 0.000 0.000) 0.011 18.904 ( 0.017 0.000 0.000) 0.017 18.904 ( -0.020 0.000 0.000) 0.020 18.968 ( 0.113 0.000 0.000) 0.113 18.970 ( -0.119 0.000 0.000) 0.119 19.041 ( 0.124 0.000 0.000) 0.124 19.043 ( -0.117 0.000 0.000) 0.117 20.571 ( 0.018 0.000 0.000) 0.018 20.572 ( -0.027 0.000 0.000) 0.027 20.818 ( 0.026 0.000 0.000) 0.026 20.819 ( -0.017 0.000 0.000) 0.017 21.059 ( 1.704 0.000 0.000) 1.704 21.098 ( -2.526 0.000 0.000) 2.526 21.224 ( 2.106 0.000 0.000) 2.106 21.255 ( -1.284 0.000 0.000) 1.284 ======================= Grid point 3 (3/40) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( 0.000 14.369 0.000) 14.369 0.339 ( 0.000 17.747 0.000) 17.747 0.696 ( 0.000 34.289 0.000) 34.289 0.716 ( 0.000 7.841 0.000) 7.841 0.846 ( 0.000 28.426 0.000) 28.426 0.908 ( 0.000 6.574 0.000) 6.574 1.025 ( 0.000 -0.770 0.000) 0.770 1.148 ( 0.000 4.438 0.000) 4.438 1.397 ( 0.000 18.854 0.000) 18.854 1.486 ( 0.000 17.663 0.000) 17.663 1.575 ( 0.000 1.014 0.000) 1.014 1.590 ( 0.000 1.578 0.000) 1.578 1.691 ( 0.000 0.755 0.000) 0.755 1.706 ( 0.000 0.406 0.000) 0.406 1.765 ( 0.000 1.445 0.000) 1.445 1.779 ( 0.000 -0.211 0.000) 0.211 1.783 ( 0.000 1.843 0.000) 1.843 1.803 ( 0.000 0.368 0.000) 0.368 1.867 ( 0.000 0.544 0.000) 0.544 1.984 ( 0.000 2.846 0.000) 2.846 1.993 ( 0.000 2.442 0.000) 2.442 2.011 ( 0.000 3.081 0.000) 3.081 2.014 ( 0.000 0.898 0.000) 0.898 2.032 ( 0.000 -2.110 0.000) 2.110 2.047 ( 0.000 -1.079 0.000) 1.079 2.067 ( 0.000 -1.589 0.000) 1.589 2.097 ( 0.000 -2.006 0.000) 2.006 2.118 ( 0.000 -2.042 0.000) 2.042 2.127 ( 0.000 1.686 0.000) 1.686 2.141 ( 0.000 1.008 0.000) 1.008 2.145 ( 0.000 4.398 0.000) 4.398 2.153 ( 0.000 2.016 0.000) 2.016 2.175 ( 0.000 -0.318 0.000) 0.318 2.190 ( 0.000 -6.304 0.000) 6.304 2.209 ( 0.000 0.808 0.000) 0.808 2.256 ( 0.000 -2.252 0.000) 2.252 2.315 ( 0.000 -3.836 0.000) 3.836 2.398 ( 0.000 -2.166 0.000) 2.166 2.531 ( 0.000 -7.011 0.000) 7.011 2.552 ( 0.000 -9.666 0.000) 9.666 2.559 ( 0.000 -9.677 0.000) 9.677 2.570 ( 0.000 -9.053 0.000) 9.053 2.602 ( 0.000 -3.318 0.000) 3.318 2.613 ( 0.000 -0.148 0.000) 0.148 2.632 ( 0.000 -2.765 0.000) 2.765 2.639 ( 0.000 -1.752 0.000) 1.752 2.680 ( 0.000 -0.583 0.000) 0.583 2.692 ( 0.000 -1.954 0.000) 1.954 2.706 ( 0.000 -2.424 0.000) 2.424 2.751 ( 0.000 1.167 0.000) 1.167 2.775 ( 0.000 1.612 0.000) 1.612 2.797 ( 0.000 -0.153 0.000) 0.153 2.814 ( 0.000 -1.600 0.000) 1.600 2.834 ( 0.000 4.291 0.000) 4.291 3.034 ( 0.000 -0.148 0.000) 0.148 3.035 ( 0.000 7.728 0.000) 7.728 3.040 ( 0.000 7.932 0.000) 7.932 3.096 ( 0.000 -0.961 0.000) 0.961 3.108 ( 0.000 6.623 0.000) 6.623 3.121 ( 0.000 6.718 0.000) 6.718 3.269 ( 0.000 -0.019 0.000) 0.019 3.389 ( 0.000 -0.218 0.000) 0.218 3.394 ( 0.000 -0.215 0.000) 0.215 3.400 ( 0.000 0.172 0.000) 0.172 3.406 ( 0.000 0.113 0.000) 0.113 3.540 ( 0.000 -2.447 0.000) 2.447 3.653 ( 0.000 3.578 0.000) 3.578 3.695 ( 0.000 -2.103 0.000) 2.103 3.732 ( 0.000 1.707 0.000) 1.707 3.757 ( 0.000 0.147 0.000) 0.147 3.825 ( 0.000 -1.668 0.000) 1.668 3.935 ( 0.000 3.357 0.000) 3.357 3.952 ( 0.000 17.124 0.000) 17.124 3.996 ( 0.000 2.583 0.000) 2.583 4.011 ( 0.000 0.427 0.000) 0.427 4.025 ( 0.000 5.148 0.000) 5.148 4.040 ( 0.000 2.643 0.000) 2.643 4.100 ( 0.000 11.648 0.000) 11.648 4.284 ( 0.000 0.957 0.000) 0.957 4.351 ( 0.000 -2.902 0.000) 2.902 4.517 ( 0.000 -2.120 0.000) 2.120 4.601 ( 0.000 -0.847 0.000) 0.847 4.796 ( 0.000 12.392 0.000) 12.392 4.938 ( 0.000 3.470 0.000) 3.470 5.544 ( 0.000 0.258 0.000) 0.258 5.556 ( 0.000 0.128 0.000) 0.128 5.643 ( 0.000 -0.644 0.000) 0.644 5.652 ( 0.000 -0.741 0.000) 0.741 6.361 ( 0.000 0.564 0.000) 0.564 6.370 ( 0.000 0.483 0.000) 0.483 6.395 ( 0.000 0.291 0.000) 0.291 6.404 ( 0.000 0.211 0.000) 0.211 7.365 ( 0.000 -0.340 0.000) 0.340 7.368 ( 0.000 -0.433 0.000) 0.433 7.487 ( 0.000 1.695 0.000) 1.695 7.489 ( 0.000 2.123 0.000) 2.123 7.544 ( 0.000 7.202 0.000) 7.202 7.649 ( 0.000 6.235 0.000) 6.235 7.790 ( 0.000 1.774 0.000) 1.774 7.792 ( 0.000 0.817 0.000) 0.817 8.657 ( 0.000 -0.182 0.000) 0.182 8.657 ( 0.000 -0.133 0.000) 0.133 8.726 ( 0.000 -0.858 0.000) 0.858 8.728 ( 0.000 -0.804 0.000) 0.804 8.974 ( 0.000 -4.765 0.000) 4.765 9.007 ( 0.000 -4.286 0.000) 4.286 9.016 ( 0.000 -4.067 0.000) 4.067 9.076 ( 0.000 -6.765 0.000) 6.765 9.594 ( 0.000 -0.764 0.000) 0.764 10.089 ( 0.000 -6.722 0.000) 6.722 10.115 ( 0.000 -4.354 0.000) 4.354 10.200 ( 0.000 -13.560 0.000) 13.560 17.414 ( 0.000 -2.907 0.000) 2.907 17.415 ( 0.000 -2.907 0.000) 2.907 17.497 ( 0.000 -4.291 0.000) 4.291 17.498 ( 0.000 -4.311 0.000) 4.311 18.973 ( 0.000 7.659 0.000) 7.659 18.974 ( 0.000 7.637 0.000) 7.637 18.974 ( 0.000 6.964 0.000) 6.964 18.975 ( 0.000 6.964 0.000) 6.964 19.153 ( 0.000 11.068 0.000) 11.068 19.157 ( 0.000 17.316 0.000) 17.316 19.184 ( 0.000 13.946 0.000) 13.946 20.566 ( 0.000 -0.659 0.000) 0.659 20.569 ( 0.000 -0.363 0.000) 0.363 20.571 ( 0.000 -0.676 0.000) 0.676 20.587 ( 0.000 0.734 0.000) 0.734 20.795 ( 0.000 -2.439 0.000) 2.439 20.796 ( 0.000 -2.438 0.000) 2.438 20.995 ( 0.000 -4.935 0.000) 4.935 21.061 ( 0.000 -6.563 0.000) 6.563 21.151 ( 0.000 -4.802 0.000) 4.802 ======================= Grid point 4 (4/40) ======================= q-point: ( 0.33 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 8.503 14.152 0.000) 16.510 0.454 ( 17.103 8.157 0.000) 18.948 0.594 ( -10.101 9.872 0.000) 14.124 0.714 ( -12.188 16.669 0.000) 20.649 0.795 ( 10.900 29.255 0.000) 31.219 1.000 ( -7.906 12.350 0.000) 14.664 1.004 ( 7.191 5.586 0.000) 9.105 1.109 ( -4.383 4.737 0.000) 6.454 1.370 ( -4.417 19.062 0.000) 19.567 1.377 ( -2.124 18.456 0.000) 18.578 1.559 ( -0.938 1.334 0.000) 1.630 1.560 ( -1.204 1.359 0.000) 1.816 1.729 ( 1.856 0.107 0.000) 1.860 1.732 ( 1.554 0.110 0.000) 1.558 1.768 ( 0.359 1.436 0.000) 1.480 1.774 ( -0.271 0.977 0.000) 1.014 1.791 ( 0.468 0.809 0.000) 0.935 1.798 ( -0.417 0.454 0.000) 0.617 1.956 ( 2.813 1.259 0.000) 3.082 1.975 ( -0.659 2.121 0.000) 2.221 2.010 ( 1.660 1.673 0.000) 2.356 2.013 ( 0.195 1.888 0.000) 1.898 2.017 ( -0.152 1.328 0.000) 1.337 2.030 ( -0.675 -0.166 0.000) 0.695 2.054 ( 0.911 -0.589 0.000) 1.085 2.060 ( -0.090 -0.797 0.000) 0.802 2.103 ( 0.540 -1.862 0.000) 1.939 2.114 ( -0.597 -2.160 0.000) 2.241 2.132 ( 0.533 2.279 0.000) 2.341 2.137 ( -0.043 2.353 0.000) 2.353 2.151 ( -0.215 1.165 0.000) 1.185 2.152 ( -0.048 2.544 0.000) 2.545 2.190 ( 0.401 -5.179 0.000) 5.194 2.196 ( 0.902 -4.159 0.000) 4.256 2.230 ( 2.023 -1.783 0.000) 2.696 2.276 ( -2.147 -5.282 0.000) 5.702 2.305 ( 8.281 4.420 0.000) 9.387 2.434 ( 3.517 -0.671 0.000) 3.580 2.504 ( -5.554 0.442 0.000) 5.571 2.526 ( -8.337 -2.779 0.000) 8.788 2.557 ( -0.289 -8.507 0.000) 8.512 2.557 ( -1.254 -4.898 0.000) 5.056 2.563 ( -0.868 -7.571 0.000) 7.621 2.566 ( -0.390 -9.699 0.000) 9.707 2.629 ( 0.670 -3.194 0.000) 3.263 2.646 ( 1.454 -1.983 0.000) 2.459 2.653 ( -1.837 -1.999 0.000) 2.715 2.677 ( -2.300 -1.107 0.000) 2.553 2.714 ( 1.465 -1.675 0.000) 2.225 2.743 ( -2.498 -2.039 0.000) 3.224 2.777 ( 0.120 -0.084 0.000) 0.147 2.778 ( 1.552 -1.158 0.000) 1.936 2.793 ( 0.788 2.170 0.000) 2.309 2.839 ( -2.240 1.633 0.000) 2.772 3.051 ( 1.779 3.939 0.000) 4.322 3.055 ( 1.391 7.603 0.000) 7.729 3.066 ( 1.510 3.874 0.000) 4.158 3.085 ( -1.177 -0.276 0.000) 1.209 3.098 ( -0.977 6.677 0.000) 6.748 3.099 ( -1.629 6.874 0.000) 7.064 3.350 ( 6.744 -0.985 0.000) 6.816 3.385 ( -0.504 -0.011 0.000) 0.504 3.393 ( 1.417 -0.786 0.000) 1.621 3.409 ( 0.483 -0.013 0.000) 0.483 3.412 ( 0.307 0.006 0.000) 0.307 3.493 ( -5.521 -2.781 0.000) 6.182 3.656 ( 0.766 3.358 0.000) 3.444 3.680 ( -1.683 1.249 0.000) 2.096 3.735 ( 0.932 0.517 0.000) 1.065 3.751 ( -0.655 0.249 0.000) 0.701 3.872 ( 3.680 -0.996 0.000) 3.813 3.922 ( -1.766 1.984 0.000) 2.656 3.968 ( 1.715 15.572 0.000) 15.666 3.992 ( -0.531 4.316 0.000) 4.349 4.004 ( -0.317 3.667 0.000) 3.681 4.017 ( -1.243 9.709 0.000) 9.788 4.044 ( 0.324 1.794 0.000) 1.823 4.061 ( -2.395 7.923 0.000) 8.277 4.305 ( 2.093 0.237 0.000) 2.106 4.340 ( -1.434 -1.975 0.000) 2.441 4.517 ( 0.283 -0.939 0.000) 0.981 4.546 ( -3.602 1.211 0.000) 3.800 4.805 ( 1.148 12.856 0.000) 12.907 4.847 ( -4.431 13.154 0.000) 13.881 5.547 ( 0.296 0.229 0.000) 0.374 5.553 ( -0.324 0.164 0.000) 0.363 5.645 ( 0.256 -0.672 0.000) 0.719 5.650 ( -0.228 -0.720 0.000) 0.755 6.363 ( 0.202 0.549 0.000) 0.585 6.367 ( -0.265 0.510 0.000) 0.575 6.398 ( 0.275 0.263 0.000) 0.380 6.403 ( -0.212 0.225 0.000) 0.309 7.366 ( 0.083 -0.373 0.000) 0.382 7.368 ( -0.070 -0.417 0.000) 0.423 7.489 ( 0.095 1.802 0.000) 1.805 7.489 ( 0.027 2.027 0.000) 2.027 7.549 ( 0.749 7.776 0.000) 7.812 7.580 ( -3.327 9.340 0.000) 9.915 7.793 ( 0.165 0.808 0.000) 0.825 7.795 ( 0.010 0.857 0.000) 0.857 8.658 ( 0.134 -0.170 0.000) 0.216 8.659 ( 0.099 -0.144 0.000) 0.175 8.725 ( -0.068 -0.856 0.000) 0.858 8.726 ( -0.141 -0.819 0.000) 0.831 9.008 ( 0.265 -4.385 0.000) 4.393 9.013 ( -0.273 -4.174 0.000) 4.183 9.055 ( 2.848 -8.375 0.000) 8.846 9.075 ( -0.236 -7.045 0.000) 7.049 9.893 ( 19.748 -20.384 0.000) 28.381 10.074 ( -2.617 -10.161 0.000) 10.492 10.119 ( 0.725 -5.068 0.000) 5.119 10.162 ( -3.939 -12.827 0.000) 13.418 17.414 ( 0.015 -2.906 0.000) 2.906 17.415 ( -0.018 -2.906 0.000) 2.907 17.497 ( 0.026 -4.297 0.000) 4.297 17.498 ( -0.023 -4.308 0.000) 4.308 18.973 ( 0.007 7.644 0.000) 7.644 18.974 ( -0.010 7.629 0.000) 7.629 18.974 ( -0.001 6.966 0.000) 6.966 18.974 ( -0.000 6.966 0.000) 6.966 19.149 ( -0.105 12.475 0.000) 12.476 19.151 ( -0.175 11.229 0.000) 11.231 19.278 ( 11.043 24.078 0.000) 26.489 19.664 ( -37.572 35.671 0.000) 51.808 20.568 ( 0.019 -0.350 0.000) 0.350 20.568 ( -0.021 -0.355 0.000) 0.356 20.795 ( 0.026 -2.440 0.000) 2.440 20.795 ( -0.021 -2.436 0.000) 2.436 21.008 ( 1.520 -5.272 0.000) 5.487 21.040 ( -1.940 -5.859 0.000) 6.172 21.080 ( 10.412 -12.040 0.000) 15.918 21.152 ( -0.628 -6.677 0.000) 6.707 ======================= Grid point 6 (5/40) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.000 16.948 0.000) 16.948 0.670 ( 0.000 17.057 0.000) 17.057 0.907 ( 0.000 11.603 0.000) 11.603 1.071 ( 0.000 5.323 0.000) 5.323 1.072 ( 0.000 10.071 0.000) 10.071 1.247 ( 0.000 21.468 0.000) 21.468 1.259 ( 0.000 6.786 0.000) 6.786 1.299 ( 0.000 16.600 0.000) 16.600 1.603 ( 0.000 1.855 0.000) 1.855 1.613 ( 0.000 2.096 0.000) 2.096 1.698 ( 0.000 -1.193 0.000) 1.193 1.715 ( 0.000 1.450 0.000) 1.450 1.757 ( 0.000 -2.009 0.000) 2.009 1.776 ( 0.000 -1.064 0.000) 1.064 1.796 ( 0.000 19.541 0.000) 19.541 1.801 ( 0.000 -0.809 0.000) 0.809 1.809 ( 0.000 5.565 0.000) 5.565 1.845 ( 0.000 10.084 0.000) 10.084 1.895 ( 0.000 -0.002 0.000) 0.002 1.915 ( 0.000 -6.253 0.000) 6.253 2.016 ( 0.000 -0.920 0.000) 0.920 2.017 ( 0.000 1.004 0.000) 1.004 2.029 ( 0.000 0.223 0.000) 0.223 2.038 ( 0.000 -1.977 0.000) 1.977 2.044 ( 0.000 4.125 0.000) 4.125 2.064 ( 0.000 -0.607 0.000) 0.607 2.072 ( 0.000 0.820 0.000) 0.820 2.078 ( 0.000 0.571 0.000) 0.571 2.134 ( 0.000 3.724 0.000) 3.724 2.165 ( 0.000 1.218 0.000) 1.218 2.171 ( 0.000 -1.477 0.000) 1.477 2.187 ( 0.000 1.988 0.000) 1.988 2.199 ( 0.000 0.428 0.000) 0.428 2.201 ( 0.000 2.039 0.000) 2.039 2.210 ( 0.000 0.902 0.000) 0.902 2.244 ( 0.000 2.019 0.000) 2.019 2.329 ( 0.000 5.030 0.000) 5.030 2.365 ( 0.000 -6.226 0.000) 6.226 2.366 ( 0.000 -8.936 0.000) 8.936 2.388 ( 0.000 -6.309 0.000) 6.309 2.406 ( 0.000 -6.899 0.000) 6.899 2.422 ( 0.000 0.767 0.000) 0.767 2.548 ( 0.000 -2.648 0.000) 2.648 2.561 ( 0.000 -4.104 0.000) 4.104 2.565 ( 0.000 -3.916 0.000) 3.916 2.634 ( 0.000 -3.621 0.000) 3.621 2.642 ( 0.000 -3.652 0.000) 3.652 2.646 ( 0.000 -2.497 0.000) 2.497 2.662 ( 0.000 2.106 0.000) 2.106 2.722 ( 0.000 -3.224 0.000) 3.224 2.761 ( 0.000 -0.777 0.000) 0.777 2.771 ( 0.000 -2.846 0.000) 2.846 2.826 ( 0.000 1.851 0.000) 1.851 2.907 ( 0.000 1.416 0.000) 1.416 3.014 ( 0.000 -2.067 0.000) 2.067 3.061 ( 0.000 -2.539 0.000) 2.539 3.171 ( 0.000 6.105 0.000) 6.105 3.180 ( 0.000 6.429 0.000) 6.429 3.235 ( 0.000 6.159 0.000) 6.159 3.246 ( 0.000 5.781 0.000) 5.781 3.301 ( 0.000 3.827 0.000) 3.827 3.386 ( 0.000 -0.120 0.000) 0.120 3.390 ( 0.000 -0.158 0.000) 0.158 3.405 ( 0.000 0.195 0.000) 0.195 3.411 ( 0.000 0.566 0.000) 0.566 3.502 ( 0.000 -1.637 0.000) 1.637 3.645 ( 0.000 -2.783 0.000) 2.783 3.709 ( 0.000 2.186 0.000) 2.186 3.728 ( 0.000 -3.239 0.000) 3.239 3.751 ( 0.000 -0.475 0.000) 0.475 3.783 ( 0.000 -3.057 0.000) 3.057 3.925 ( 0.000 -3.908 0.000) 3.908 4.047 ( 0.000 2.846 0.000) 2.846 4.047 ( 0.000 2.346 0.000) 2.346 4.095 ( 0.000 2.600 0.000) 2.600 4.095 ( 0.000 3.101 0.000) 3.101 4.293 ( 0.000 0.229 0.000) 0.229 4.293 ( 0.000 11.594 0.000) 11.594 4.307 ( 0.000 -0.935 0.000) 0.935 4.335 ( 0.000 6.828 0.000) 6.828 4.531 ( 0.000 9.412 0.000) 9.412 4.665 ( 0.000 11.013 0.000) 11.013 5.029 ( 0.000 5.700 0.000) 5.700 5.088 ( 0.000 15.137 0.000) 15.137 5.552 ( 0.000 0.548 0.000) 0.548 5.560 ( 0.000 0.341 0.000) 0.341 5.626 ( 0.000 -1.052 0.000) 1.052 5.633 ( 0.000 -1.208 0.000) 1.208 6.375 ( 0.000 0.872 0.000) 0.872 6.382 ( 0.000 0.720 0.000) 0.720 6.401 ( 0.000 0.340 0.000) 0.340 6.409 ( 0.000 0.192 0.000) 0.192 7.362 ( 0.000 -0.100 0.000) 0.100 7.363 ( 0.000 0.207 0.000) 0.207 7.507 ( 0.000 -0.215 0.000) 0.215 7.508 ( 0.000 -0.672 0.000) 0.672 7.727 ( 0.000 11.537 0.000) 11.537 7.803 ( 0.000 9.444 0.000) 9.444 7.852 ( 0.000 5.838 0.000) 5.838 7.857 ( 0.000 5.441 0.000) 5.441 8.652 ( 0.000 -0.280 0.000) 0.280 8.655 ( 0.000 -0.051 0.000) 0.051 8.703 ( 0.000 -1.499 0.000) 1.499 8.708 ( 0.000 -1.216 0.000) 1.216 8.854 ( 0.000 -7.359 0.000) 7.359 8.890 ( 0.000 -7.762 0.000) 7.762 8.900 ( 0.000 -10.942 0.000) 10.942 8.904 ( 0.000 -7.588 0.000) 7.588 9.584 ( 0.000 0.126 0.000) 0.126 9.932 ( 0.000 -12.626 0.000) 12.626 9.937 ( 0.000 -8.516 0.000) 8.516 10.000 ( 0.000 -7.450 0.000) 7.450 17.350 ( 0.000 -3.472 0.000) 3.472 17.350 ( 0.000 -3.476 0.000) 3.476 17.403 ( 0.000 -5.097 0.000) 5.097 17.403 ( 0.000 -5.119 0.000) 5.119 19.142 ( 0.000 9.822 0.000) 9.822 19.142 ( 0.000 9.814 0.000) 9.814 19.152 ( 0.000 10.113 0.000) 10.113 19.152 ( 0.000 10.132 0.000) 10.132 19.437 ( 0.000 17.939 0.000) 17.939 19.502 ( 0.000 17.880 0.000) 17.880 19.524 ( 0.000 19.191 0.000) 19.191 20.532 ( 0.000 -3.331 0.000) 3.331 20.559 ( 0.000 -0.613 0.000) 0.613 20.559 ( 0.000 -0.639 0.000) 0.639 20.607 ( 0.000 1.246 0.000) 1.246 20.729 ( 0.000 -4.270 0.000) 4.270 20.730 ( 0.000 -4.267 0.000) 4.267 20.870 ( 0.000 -7.702 0.000) 7.702 20.910 ( 0.000 -8.596 0.000) 8.596 21.022 ( 0.000 -8.484 0.000) 8.484 ======================= Grid point 7 (6/40) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 11.994 13.036 0.000) 17.715 0.715 ( 4.858 15.864 0.000) 16.592 0.823 ( -6.858 13.398 0.000) 15.051 0.894 ( -14.402 8.467 0.000) 16.706 1.145 ( 5.647 8.716 0.000) 10.386 1.228 ( -3.486 7.282 0.000) 8.074 1.306 ( 6.013 20.499 0.000) 21.363 1.376 ( 1.575 17.490 0.000) 17.561 1.591 ( -0.816 2.441 0.000) 2.574 1.594 ( -1.568 2.569 0.000) 3.009 1.688 ( -1.283 7.207 0.000) 7.321 1.716 ( -1.593 5.647 0.000) 5.868 1.738 ( -0.505 1.884 0.000) 1.951 1.750 ( -1.763 5.127 0.000) 5.421 1.768 ( 0.712 0.503 0.000) 0.872 1.782 ( -0.844 3.622 0.000) 3.720 1.806 ( 0.614 0.283 0.000) 0.676 1.816 ( -0.372 1.393 0.000) 1.441 1.948 ( 3.060 -4.567 0.000) 5.498 1.983 ( 1.238 0.624 0.000) 1.386 2.004 ( -0.803 -0.530 0.000) 0.962 2.011 ( -2.121 -4.775 0.000) 5.225 2.020 ( 0.619 0.821 0.000) 1.028 2.029 ( -0.158 0.377 0.000) 0.408 2.066 ( 1.684 4.231 0.000) 4.554 2.068 ( 0.478 -1.216 0.000) 1.307 2.076 ( 0.327 0.419 0.000) 0.532 2.085 ( 0.123 1.648 0.000) 1.652 2.130 ( -0.186 4.084 0.000) 4.088 2.143 ( -1.715 1.392 0.000) 2.209 2.172 ( 0.139 -0.028 0.000) 0.142 2.174 ( -0.333 0.164 0.000) 0.371 2.191 ( 0.231 1.699 0.000) 1.715 2.202 ( -0.605 2.477 0.000) 2.550 2.226 ( 1.642 0.357 0.000) 1.680 2.249 ( -0.726 1.790 0.000) 1.932 2.368 ( 0.663 -6.796 0.000) 6.828 2.370 ( 0.504 -8.745 0.000) 8.760 2.381 ( -0.683 -6.624 0.000) 6.659 2.384 ( -0.880 -8.373 0.000) 8.419 2.423 ( 8.861 7.420 0.000) 11.557 2.461 ( 3.619 0.410 0.000) 3.642 2.533 ( -3.501 -1.458 0.000) 3.793 2.549 ( -2.056 -1.367 0.000) 2.469 2.593 ( 2.590 -3.171 0.000) 4.094 2.607 ( -1.891 1.411 0.000) 2.359 2.613 ( -1.325 -2.120 0.000) 2.500 2.653 ( -1.958 -0.934 0.000) 2.169 2.660 ( 0.789 -3.669 0.000) 3.753 2.693 ( -5.969 -2.109 0.000) 6.330 2.724 ( 0.389 -3.645 0.000) 3.666 2.741 ( -1.508 -2.857 0.000) 3.231 2.832 ( 0.810 0.865 0.000) 1.185 2.858 ( -2.369 -0.908 0.000) 2.537 3.060 ( 1.665 -0.345 0.000) 1.701 3.066 ( 0.389 -1.502 0.000) 1.552 3.192 ( 1.196 6.396 0.000) 6.507 3.198 ( 1.726 6.499 0.000) 6.724 3.225 ( -1.508 5.843 0.000) 6.034 3.227 ( -0.831 6.231 0.000) 6.286 3.345 ( 5.173 1.029 0.000) 5.274 3.385 ( -0.316 0.027 0.000) 0.317 3.386 ( 0.120 -0.098 0.000) 0.155 3.411 ( 0.412 0.029 0.000) 0.413 3.414 ( 0.084 0.211 0.000) 0.227 3.453 ( -5.209 -1.306 0.000) 5.370 3.675 ( 2.193 -1.217 0.000) 2.508 3.701 ( -0.873 0.701 0.000) 1.120 3.735 ( 0.604 -1.664 0.000) 1.770 3.745 ( -0.534 -0.553 0.000) 0.769 3.818 ( 3.784 -4.104 0.000) 5.582 3.891 ( -3.661 -4.208 0.000) 5.577 4.056 ( 0.880 2.790 0.000) 2.926 4.058 ( 0.986 3.301 0.000) 3.445 4.083 ( -1.001 1.982 0.000) 2.221 4.085 ( -0.980 2.517 0.000) 2.701 4.297 ( 0.563 3.888 0.000) 3.928 4.305 ( -0.230 0.057 0.000) 0.237 4.306 ( 1.108 6.573 0.000) 6.666 4.326 ( -1.002 7.433 0.000) 7.500 4.551 ( 2.317 10.129 0.000) 10.391 4.612 ( -4.396 11.003 0.000) 11.849 5.058 ( 2.193 8.975 0.000) 9.239 5.083 ( -0.711 13.495 0.000) 13.513 5.554 ( 0.214 0.500 0.000) 0.544 5.558 ( -0.234 0.397 0.000) 0.461 5.628 ( 0.188 -1.095 0.000) 1.111 5.631 ( -0.168 -1.173 0.000) 1.185 6.376 ( 0.155 0.843 0.000) 0.857 6.380 ( -0.198 0.769 0.000) 0.794 6.404 ( 0.208 0.292 0.000) 0.358 6.407 ( -0.166 0.220 0.000) 0.276 7.362 ( 0.022 -0.027 0.000) 0.035 7.363 ( -0.037 0.129 0.000) 0.134 7.508 ( 0.061 -0.370 0.000) 0.375 7.508 ( -0.004 -0.591 0.000) 0.591 7.739 ( 1.408 11.534 0.000) 11.620 7.775 ( -2.444 10.792 0.000) 11.065 7.853 ( 0.113 5.755 0.000) 5.756 7.855 ( -0.141 5.567 0.000) 5.569 8.655 ( 0.202 -0.214 0.000) 0.294 8.656 ( 0.050 -0.085 0.000) 0.099 8.703 ( -0.007 -1.485 0.000) 1.485 8.705 ( -0.236 -1.321 0.000) 1.342 8.872 ( 1.306 -9.197 0.000) 9.290 8.890 ( -0.782 -9.633 0.000) 9.665 8.898 ( 0.760 -7.973 0.000) 8.009 8.907 ( -0.106 -8.727 0.000) 8.728 9.680 ( 9.190 -5.196 0.000) 10.557 9.837 ( -7.651 -10.581 0.000) 13.057 9.977 ( 1.513 -8.891 0.000) 9.019 9.995 ( -0.596 -7.798 0.000) 7.821 17.350 ( 0.015 -3.472 0.000) 3.472 17.350 ( -0.016 -3.474 0.000) 3.474 17.403 ( 0.014 -5.103 0.000) 5.103 17.403 ( -0.014 -5.114 0.000) 5.114 19.142 ( -0.012 9.806 0.000) 9.806 19.142 ( -0.012 9.806 0.000) 9.806 19.151 ( -0.006 10.107 0.000) 10.107 19.151 ( -0.015 10.121 0.000) 10.121 19.436 ( -0.006 17.772 0.000) 17.772 19.446 ( -1.591 17.680 0.000) 17.752 19.709 ( 16.354 19.108 0.000) 25.151 20.092 ( -26.730 13.102 0.000) 29.768 20.559 ( 0.017 -0.592 0.000) 0.592 20.559 ( -0.006 -0.603 0.000) 0.604 20.730 ( 0.027 -4.270 0.000) 4.270 20.730 ( -0.027 -4.268 0.000) 4.269 20.877 ( 2.433 -7.396 0.000) 7.785 20.887 ( 9.776 -9.052 0.000) 13.323 20.899 ( -1.140 -8.280 0.000) 8.358 21.000 ( -3.032 -8.998 0.000) 9.495 ======================= Grid point 9 (7/40) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 0.000 16.887 0.000) 16.887 0.981 ( 0.000 15.430 0.000) 15.430 1.133 ( 0.000 11.582 0.000) 11.582 1.210 ( 0.000 8.744 0.000) 8.744 1.260 ( 0.000 8.533 0.000) 8.533 1.357 ( 0.000 1.191 0.000) 1.191 1.387 ( 0.000 -6.366 0.000) 6.366 1.461 ( 0.000 1.066 0.000) 1.066 1.622 ( 0.000 -0.905 0.000) 0.905 1.635 ( 0.000 -2.819 0.000) 2.819 1.653 ( 0.000 1.740 0.000) 1.740 1.717 ( 0.000 -2.251 0.000) 2.251 1.727 ( 0.000 -0.819 0.000) 0.819 1.738 ( 0.000 -1.309 0.000) 1.309 1.767 ( 0.000 -1.973 0.000) 1.973 1.828 ( 0.000 -2.331 0.000) 2.331 1.858 ( 0.000 -1.614 0.000) 1.614 1.875 ( 0.000 -2.508 0.000) 2.508 1.926 ( 0.000 6.981 0.000) 6.981 1.991 ( 0.000 0.453 0.000) 0.453 2.024 ( 0.000 2.447 0.000) 2.447 2.038 ( 0.000 1.572 0.000) 1.572 2.048 ( 0.000 -1.584 0.000) 1.584 2.074 ( 0.000 0.952 0.000) 0.952 2.083 ( 0.000 -0.398 0.000) 0.398 2.089 ( 0.000 2.604 0.000) 2.604 2.109 ( 0.000 -2.196 0.000) 2.196 2.141 ( 0.000 3.244 0.000) 3.244 2.169 ( 0.000 1.429 0.000) 1.429 2.182 ( 0.000 -0.027 0.000) 0.027 2.183 ( 0.000 3.150 0.000) 3.150 2.207 ( 0.000 3.666 0.000) 3.666 2.225 ( 0.000 0.094 0.000) 0.094 2.259 ( 0.000 2.227 0.000) 2.227 2.267 ( 0.000 1.058 0.000) 1.058 2.267 ( 0.000 3.575 0.000) 3.575 2.274 ( 0.000 -1.607 0.000) 1.607 2.293 ( 0.000 0.270 0.000) 0.270 2.308 ( 0.000 -2.999 0.000) 2.999 2.310 ( 0.000 3.497 0.000) 3.497 2.466 ( 0.000 5.500 0.000) 5.500 2.482 ( 0.000 1.877 0.000) 1.877 2.491 ( 0.000 -2.656 0.000) 2.656 2.506 ( 0.000 -1.682 0.000) 1.682 2.512 ( 0.000 0.573 0.000) 0.573 2.563 ( 0.000 -2.842 0.000) 2.842 2.598 ( 0.000 -0.217 0.000) 0.217 2.614 ( 0.000 -0.441 0.000) 0.441 2.660 ( 0.000 -2.015 0.000) 2.015 2.660 ( 0.000 -2.783 0.000) 2.783 2.724 ( 0.000 -0.933 0.000) 0.933 2.794 ( 0.000 3.729 0.000) 3.729 2.855 ( 0.000 1.975 0.000) 1.975 2.884 ( 0.000 -3.351 0.000) 3.351 2.958 ( 0.000 -3.641 0.000) 3.641 3.005 ( 0.000 -3.275 0.000) 3.275 3.267 ( 0.000 4.147 0.000) 4.147 3.279 ( 0.000 3.956 0.000) 3.956 3.325 ( 0.000 2.693 0.000) 2.693 3.325 ( 0.000 2.351 0.000) 2.351 3.373 ( 0.000 1.671 0.000) 1.671 3.382 ( 0.000 -0.391 0.000) 0.391 3.389 ( 0.000 -0.005 0.000) 0.005 3.400 ( 0.000 -0.773 0.000) 0.773 3.455 ( 0.000 5.278 0.000) 5.278 3.482 ( 0.000 0.094 0.000) 0.094 3.607 ( 0.000 -0.856 0.000) 0.856 3.635 ( 0.000 -6.052 0.000) 6.052 3.704 ( 0.000 -3.911 0.000) 3.911 3.705 ( 0.000 -5.178 0.000) 5.178 3.741 ( 0.000 1.583 0.000) 1.583 3.844 ( 0.000 -3.992 0.000) 3.992 4.084 ( 0.000 1.740 0.000) 1.740 4.084 ( 0.000 1.146 0.000) 1.146 4.120 ( 0.000 -0.087 0.000) 0.087 4.131 ( 0.000 0.429 0.000) 0.429 4.310 ( 0.000 1.508 0.000) 1.508 4.320 ( 0.000 1.758 0.000) 1.758 4.345 ( 0.000 -0.263 0.000) 0.263 4.365 ( 0.000 -0.561 0.000) 0.561 4.880 ( 0.000 20.297 0.000) 20.297 4.948 ( 0.000 14.371 0.000) 14.371 5.128 ( 0.000 3.786 0.000) 3.786 5.274 ( 0.000 3.098 0.000) 3.098 5.565 ( 0.000 0.871 0.000) 0.871 5.569 ( 0.000 0.642 0.000) 0.642 5.605 ( 0.000 -1.134 0.000) 1.134 5.608 ( 0.000 -1.320 0.000) 1.320 6.392 ( 0.000 0.823 0.000) 0.823 6.395 ( 0.000 0.630 0.000) 0.630 6.406 ( 0.000 0.095 0.000) 0.095 6.410 ( 0.000 -0.094 0.000) 0.094 7.372 ( 0.000 1.282 0.000) 1.282 7.377 ( 0.000 1.385 0.000) 1.385 7.470 ( 0.000 -2.921 0.000) 2.921 7.475 ( 0.000 -2.796 0.000) 2.796 7.951 ( 0.000 10.863 0.000) 10.863 7.981 ( 0.000 8.353 0.000) 8.353 7.985 ( 0.000 7.154 0.000) 7.154 7.989 ( 0.000 7.440 0.000) 7.440 8.640 ( 0.000 -1.752 0.000) 1.752 8.657 ( 0.000 0.321 0.000) 0.321 8.665 ( 0.000 -2.911 0.000) 2.911 8.685 ( 0.000 -1.189 0.000) 1.189 8.710 ( 0.000 -6.948 0.000) 6.948 8.722 ( 0.000 -5.229 0.000) 5.229 8.730 ( 0.000 -8.270 0.000) 8.270 8.741 ( 0.000 -8.878 0.000) 8.878 9.612 ( 0.000 3.048 0.000) 3.048 9.756 ( 0.000 -5.743 0.000) 5.743 9.790 ( 0.000 -6.375 0.000) 6.375 9.847 ( 0.000 -8.252 0.000) 8.252 17.296 ( 0.000 -1.958 0.000) 1.958 17.296 ( 0.000 -1.969 0.000) 1.969 17.320 ( 0.000 -3.328 0.000) 3.328 17.320 ( 0.000 -3.347 0.000) 3.347 19.313 ( 0.000 7.295 0.000) 7.295 19.313 ( 0.000 7.295 0.000) 7.295 19.322 ( 0.000 6.967 0.000) 6.967 19.322 ( 0.000 6.968 0.000) 6.968 19.800 ( 0.000 19.482 0.000) 19.482 19.813 ( 0.000 13.581 0.000) 13.581 19.834 ( 0.000 12.518 0.000) 12.518 20.411 ( 0.000 -10.152 0.000) 10.152 20.551 ( 0.000 0.095 0.000) 0.095 20.552 ( 0.000 0.116 0.000) 0.116 20.633 ( 0.000 1.311 0.000) 1.311 20.643 ( 0.000 -4.495 0.000) 4.495 20.644 ( 0.000 -4.227 0.000) 4.227 20.738 ( 0.000 -5.317 0.000) 5.317 20.762 ( 0.000 -6.140 0.000) 6.140 20.847 ( 0.000 -9.205 0.000) 9.205 ======================= Grid point 10 (8/40) ======================= q-point: ( 0.33 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 7.364 15.249 0.000) 16.934 1.009 ( 3.085 14.739 0.000) 15.058 1.079 ( -4.495 13.046 0.000) 13.798 1.088 ( -10.106 11.620 0.000) 15.400 1.302 ( 3.156 6.265 0.000) 7.015 1.344 ( -1.553 2.781 0.000) 3.185 1.432 ( 4.538 -6.673 0.000) 8.070 1.497 ( -0.641 -4.810 0.000) 4.852 1.619 ( -0.142 -0.633 0.000) 0.649 1.622 ( -0.626 -0.502 0.000) 0.802 1.676 ( 1.785 -0.546 0.000) 1.867 1.708 ( -1.656 -1.059 0.000) 1.965 1.729 ( 0.959 0.584 0.000) 1.122 1.733 ( 0.429 -1.474 0.000) 1.535 1.789 ( 1.669 -2.090 0.000) 2.675 1.809 ( -0.499 -1.961 0.000) 2.023 1.836 ( 0.795 1.837 0.000) 2.001 1.903 ( -3.853 4.873 0.000) 6.212 1.944 ( 3.533 -2.683 0.000) 4.436 1.979 ( -1.118 1.447 0.000) 1.829 2.015 ( -1.448 1.415 0.000) 2.025 2.018 ( -1.491 1.456 0.000) 2.084 2.041 ( 0.534 1.515 0.000) 1.607 2.050 ( -0.093 -1.020 0.000) 1.024 2.078 ( -0.073 3.214 0.000) 3.215 2.100 ( -1.678 1.937 0.000) 2.563 2.116 ( 0.727 -2.880 0.000) 2.971 2.122 ( -0.870 -0.040 0.000) 0.871 2.173 ( 0.348 3.166 0.000) 3.185 2.174 ( -0.258 1.462 0.000) 1.485 2.178 ( -0.230 0.052 0.000) 0.235 2.184 ( -1.410 1.137 0.000) 1.812 2.236 ( 0.246 1.571 0.000) 1.590 2.248 ( -1.286 2.694 0.000) 2.985 2.262 ( 0.558 2.449 0.000) 2.512 2.271 ( -0.429 -0.658 0.000) 0.786 2.281 ( 1.814 1.605 0.000) 2.422 2.295 ( 0.673 0.291 0.000) 0.734 2.315 ( 0.153 -0.857 0.000) 0.871 2.318 ( -0.338 3.333 0.000) 3.350 2.487 ( 1.433 1.120 0.000) 1.818 2.503 ( 0.380 -1.505 0.000) 1.552 2.512 ( 1.564 -0.690 0.000) 1.709 2.512 ( 0.630 -1.847 0.000) 1.951 2.563 ( 4.517 0.356 0.000) 4.531 2.585 ( 1.966 -0.722 0.000) 2.094 2.590 ( -0.390 -0.957 0.000) 1.033 2.622 ( 3.012 1.960 0.000) 3.593 2.642 ( -2.530 -0.584 0.000) 2.597 2.656 ( 0.041 -3.272 0.000) 3.272 2.671 ( -3.839 -2.266 0.000) 4.457 2.752 ( -7.897 2.686 0.000) 8.341 2.816 ( 0.322 -0.255 0.000) 0.411 2.837 ( -1.539 1.528 0.000) 2.169 3.029 ( 1.799 -2.722 0.000) 3.263 3.031 ( 2.583 -3.174 0.000) 4.092 3.289 ( 1.643 3.547 0.000) 3.909 3.289 ( 1.685 3.529 0.000) 3.911 3.313 ( -1.337 3.099 0.000) 3.375 3.318 ( -0.859 2.932 0.000) 3.056 3.376 ( 0.622 0.682 0.000) 0.923 3.385 ( -0.343 -0.198 0.000) 0.396 3.386 ( 0.573 -0.180 0.000) 0.600 3.400 ( -0.281 -1.160 0.000) 1.193 3.438 ( -0.724 3.670 0.000) 3.741 3.454 ( -2.461 1.892 0.000) 3.105 3.642 ( 0.783 -5.856 0.000) 5.908 3.657 ( 1.259 -1.261 0.000) 1.781 3.676 ( 1.751 -5.060 0.000) 5.354 3.727 ( -1.776 0.580 0.000) 1.868 3.749 ( 2.889 -3.187 0.000) 4.302 3.809 ( -3.477 -3.714 0.000) 5.087 4.089 ( 0.593 1.226 0.000) 1.362 4.093 ( 0.658 0.729 0.000) 0.981 4.112 ( -0.485 0.724 0.000) 0.872 4.121 ( -1.006 0.760 0.000) 1.260 4.317 ( 0.567 1.476 0.000) 1.582 4.322 ( 0.027 1.621 0.000) 1.622 4.348 ( 0.457 -0.373 0.000) 0.590 4.359 ( -0.626 -0.523 0.000) 0.815 4.889 ( 1.048 19.167 0.000) 19.195 4.918 ( -2.280 16.308 0.000) 16.467 5.180 ( 4.456 3.126 0.000) 5.443 5.248 ( -2.913 2.897 0.000) 4.109 5.566 ( 0.111 0.817 0.000) 0.825 5.568 ( -0.119 0.703 0.000) 0.714 5.606 ( 0.098 -1.184 0.000) 1.188 5.608 ( -0.088 -1.277 0.000) 1.280 6.392 ( 0.081 0.783 0.000) 0.787 6.394 ( -0.100 0.688 0.000) 0.695 6.407 ( 0.113 0.039 0.000) 0.120 6.409 ( -0.094 -0.054 0.000) 0.109 7.373 ( 0.148 1.315 0.000) 1.323 7.376 ( -0.147 1.367 0.000) 1.375 7.471 ( 0.150 -2.896 0.000) 2.900 7.474 ( -0.143 -2.834 0.000) 2.837 7.957 ( 0.667 10.359 0.000) 10.380 7.971 ( -0.828 9.082 0.000) 9.120 7.987 ( 0.106 7.278 0.000) 7.278 7.988 ( -0.058 7.382 0.000) 7.382 8.645 ( 0.501 -1.713 0.000) 1.785 8.655 ( -0.472 -0.908 0.000) 1.023 8.666 ( 0.333 -2.105 0.000) 2.131 8.676 ( -0.726 -1.684 0.000) 1.834 8.715 ( 0.392 -5.986 0.000) 5.999 8.720 ( -0.190 -5.377 0.000) 5.380 8.735 ( 0.371 -8.512 0.000) 8.520 8.740 ( -0.143 -8.839 0.000) 8.840 9.643 ( 3.223 0.913 0.000) 3.350 9.708 ( -3.820 -3.127 0.000) 4.937 9.817 ( 1.679 -7.487 0.000) 7.673 9.839 ( -0.827 -8.082 0.000) 8.125 17.296 ( 0.012 -1.960 0.000) 1.960 17.296 ( -0.011 -1.966 0.000) 1.966 17.320 ( -0.001 -3.337 0.000) 3.337 17.320 ( -0.000 -3.337 0.000) 3.337 19.312 ( -0.027 7.286 0.000) 7.286 19.312 ( -0.027 7.286 0.000) 7.286 19.322 ( -0.012 6.958 0.000) 6.958 19.322 ( -0.032 6.958 0.000) 6.958 19.777 ( -0.326 16.065 0.000) 16.068 19.788 ( -1.071 18.467 0.000) 18.498 19.978 ( 12.053 8.652 0.000) 14.837 20.225 ( -15.094 0.664 0.000) 15.109 20.551 ( 0.006 0.107 0.000) 0.107 20.552 ( 0.006 0.107 0.000) 0.107 20.643 ( 0.021 -4.503 0.000) 4.503 20.643 ( -0.026 -4.511 0.000) 4.511 20.725 ( 3.709 -6.483 0.000) 7.469 20.753 ( -0.953 -6.172 0.000) 6.245 20.759 ( 3.733 -5.276 0.000) 6.463 20.827 ( -2.534 -8.635 0.000) 8.999 ======================= Grid point 12 (9/40) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 0.000 -14.875 0.000) 14.875 1.163 ( 0.000 14.875 0.000) 14.875 1.243 ( 0.000 -11.521 0.000) 11.521 1.243 ( 0.000 11.521 0.000) 11.521 1.310 ( 0.000 -5.070 0.000) 5.070 1.310 ( 0.000 5.070 0.000) 5.070 1.377 ( 0.000 -8.050 0.000) 8.050 1.377 ( 0.000 8.050 0.000) 8.050 1.629 ( 0.000 -4.194 0.000) 4.194 1.629 ( 0.000 4.194 0.000) 4.194 1.652 ( 0.000 -2.230 0.000) 2.230 1.652 ( 0.000 2.230 0.000) 2.230 1.745 ( 0.000 -1.057 0.000) 1.057 1.745 ( 0.000 1.057 0.000) 1.057 1.755 ( 0.000 -3.487 0.000) 3.487 1.755 ( 0.000 3.487 0.000) 3.487 1.848 ( 0.000 -0.535 0.000) 0.535 1.848 ( 0.000 0.535 0.000) 0.535 2.004 ( 0.000 -0.229 0.000) 0.229 2.004 ( 0.000 0.229 0.000) 0.229 2.045 ( 0.000 -0.708 0.000) 0.708 2.045 ( 0.000 0.708 0.000) 0.708 2.046 ( 0.000 -1.221 0.000) 1.221 2.046 ( 0.000 1.221 0.000) 1.221 2.103 ( 0.000 -2.531 0.000) 2.531 2.103 ( 0.000 2.531 0.000) 2.531 2.110 ( 0.000 -0.774 0.000) 0.774 2.110 ( 0.000 0.774 0.000) 0.774 2.199 ( 0.000 -2.801 0.000) 2.801 2.199 ( 0.000 2.801 0.000) 2.801 2.220 ( 0.000 -0.981 0.000) 0.981 2.220 ( 0.000 0.981 0.000) 0.981 2.247 ( 0.000 -2.365 0.000) 2.365 2.247 ( 0.000 2.365 0.000) 2.365 2.261 ( 0.000 -0.279 0.000) 0.279 2.261 ( 0.000 0.279 0.000) 0.279 2.287 ( 0.000 -0.315 0.000) 0.315 2.287 ( 0.000 0.315 0.000) 0.315 2.358 ( 0.000 -0.335 0.000) 0.335 2.358 ( 0.000 0.335 0.000) 0.335 2.478 ( 0.000 -1.094 0.000) 1.094 2.478 ( 0.000 1.094 0.000) 1.094 2.486 ( 0.000 -0.530 0.000) 0.530 2.486 ( 0.000 0.530 0.000) 0.530 2.552 ( 0.000 -0.996 0.000) 0.996 2.552 ( 0.000 0.996 0.000) 0.996 2.620 ( 0.000 -1.788 0.000) 1.788 2.620 ( 0.000 1.788 0.000) 1.788 2.629 ( 0.000 -1.125 0.000) 1.125 2.629 ( 0.000 1.125 0.000) 1.125 2.782 ( 0.000 -5.843 0.000) 5.843 2.782 ( 0.000 5.843 0.000) 5.843 2.881 ( 0.000 -4.248 0.000) 4.248 2.881 ( 0.000 4.248 0.000) 4.248 2.927 ( 0.000 -4.991 0.000) 4.991 2.927 ( 0.000 4.991 0.000) 4.991 3.327 ( 0.000 -1.972 0.000) 1.972 3.327 ( 0.000 1.972 0.000) 1.972 3.331 ( 0.000 -1.502 0.000) 1.502 3.331 ( 0.000 1.502 0.000) 1.502 3.379 ( 0.000 -0.170 0.000) 0.170 3.379 ( 0.000 0.170 0.000) 0.170 3.387 ( 0.000 -0.136 0.000) 0.136 3.387 ( 0.000 0.136 0.000) 0.136 3.528 ( 0.000 -4.549 0.000) 4.549 3.528 ( 0.000 4.549 0.000) 4.549 3.576 ( 0.000 -5.911 0.000) 5.911 3.576 ( 0.000 5.911 0.000) 5.911 3.638 ( 0.000 -1.817 0.000) 1.817 3.638 ( 0.000 1.817 0.000) 1.817 3.780 ( 0.000 -2.660 0.000) 2.660 3.780 ( 0.000 2.660 0.000) 2.660 4.104 ( 0.000 -1.115 0.000) 1.115 4.104 ( 0.000 1.115 0.000) 1.115 4.117 ( 0.000 -1.579 0.000) 1.579 4.117 ( 0.000 1.579 0.000) 1.579 4.335 ( 0.000 -0.903 0.000) 0.903 4.335 ( 0.000 0.903 0.000) 0.903 4.350 ( 0.000 -1.122 0.000) 1.122 4.350 ( 0.000 1.122 0.000) 1.122 5.131 ( 0.000 -4.419 0.000) 4.419 5.131 ( 0.000 4.419 0.000) 4.419 5.192 ( 0.000 -11.298 0.000) 11.298 5.192 ( 0.000 11.298 0.000) 11.298 5.584 ( 0.000 -1.165 0.000) 1.165 5.584 ( 0.000 1.165 0.000) 1.165 5.585 ( 0.000 -0.952 0.000) 0.952 5.585 ( 0.000 0.952 0.000) 0.952 6.404 ( 0.000 -0.298 0.000) 0.298 6.404 ( 0.000 0.298 0.000) 0.298 6.404 ( 0.000 -0.501 0.000) 0.501 6.404 ( 0.000 0.501 0.000) 0.501 7.412 ( 0.000 -2.832 0.000) 2.832 7.412 ( 0.000 2.832 0.000) 2.832 7.418 ( 0.000 -2.827 0.000) 2.827 7.418 ( 0.000 2.827 0.000) 2.827 8.071 ( 0.000 -0.164 0.000) 0.164 8.071 ( 0.000 0.164 0.000) 0.164 8.074 ( 0.000 -0.467 0.000) 0.467 8.074 ( 0.000 0.467 0.000) 0.467 8.610 ( 0.000 -2.523 0.000) 2.523 8.610 ( 0.000 2.523 0.000) 2.523 8.625 ( 0.000 -1.191 0.000) 1.191 8.625 ( 0.000 1.191 0.000) 1.191 8.672 ( 0.000 -1.135 0.000) 1.135 8.672 ( 0.000 -0.373 0.000) 0.373 8.672 ( 0.000 0.373 0.000) 0.373 8.672 ( 0.000 1.135 0.000) 1.135 9.703 ( 0.000 -6.459 0.000) 6.459 9.703 ( 0.000 6.459 0.000) 6.459 9.714 ( 0.000 -1.192 0.000) 1.192 9.714 ( 0.000 1.192 0.000) 1.192 17.282 ( 0.000 -0.621 0.000) 0.621 17.282 ( 0.000 0.621 0.000) 0.621 17.282 ( 0.000 -0.604 0.000) 0.604 17.282 ( 0.000 0.604 0.000) 0.604 19.389 ( 0.000 -0.275 0.000) 0.275 19.389 ( 0.000 0.275 0.000) 0.275 19.390 ( 0.000 -0.282 0.000) 0.282 19.390 ( 0.000 0.282 0.000) 0.282 19.959 ( 0.000 -0.496 0.000) 0.496 19.959 ( 0.000 0.496 0.000) 0.496 20.150 ( 0.000 -16.765 0.000) 16.765 20.150 ( 0.000 16.765 0.000) 16.765 20.574 ( 0.000 -2.464 0.000) 2.464 20.574 ( 0.000 2.464 0.000) 2.464 20.574 ( 0.000 -2.483 0.000) 2.483 20.574 ( 0.000 2.483 0.000) 2.483 20.670 ( 0.000 -2.372 0.000) 2.372 20.670 ( 0.000 2.372 0.000) 2.372 20.720 ( 0.000 -2.665 0.000) 2.665 20.720 ( 0.000 2.665 0.000) 2.665 ======================= Grid point 14 (10/40) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 5.111 -14.242 0.000) 15.131 1.211 ( 5.111 14.242 0.000) 15.131 1.257 ( 1.520 -10.497 0.000) 10.606 1.257 ( 1.520 10.497 0.000) 10.606 1.291 ( -1.841 -7.835 0.000) 8.048 1.291 ( -1.841 7.835 0.000) 8.048 1.317 ( -5.860 -11.729 0.000) 13.112 1.317 ( -5.860 11.729 0.000) 13.112 1.644 ( 1.213 -4.695 0.000) 4.850 1.644 ( 1.213 4.695 0.000) 4.850 1.654 ( 0.051 -3.327 0.000) 3.327 1.654 ( 0.051 3.327 0.000) 3.327 1.748 ( 0.319 -2.172 0.000) 2.195 1.748 ( 0.319 2.172 0.000) 2.195 1.757 ( -0.391 -2.564 0.000) 2.594 1.757 ( -0.391 2.564 0.000) 2.594 1.886 ( 4.422 -3.270 0.000) 5.500 1.886 ( 4.422 3.270 0.000) 5.500 1.970 ( -3.984 -2.063 0.000) 4.486 1.970 ( -3.984 2.063 0.000) 4.486 2.042 ( -0.200 -2.236 0.000) 2.245 2.042 ( -0.200 2.236 0.000) 2.245 2.043 ( -0.267 -1.980 0.000) 1.997 2.043 ( -0.267 1.980 0.000) 1.997 2.087 ( -1.021 -2.659 0.000) 2.849 2.087 ( -1.021 2.659 0.000) 2.849 2.088 ( -1.387 -2.703 0.000) 3.038 2.088 ( -1.387 2.703 0.000) 3.038 2.194 ( 0.987 -2.242 0.000) 2.450 2.194 ( 0.987 2.242 0.000) 2.450 2.216 ( -0.958 -0.240 0.000) 0.987 2.216 ( -0.958 0.240 0.000) 0.987 2.269 ( 0.856 -0.303 0.000) 0.908 2.269 ( 0.856 0.303 0.000) 0.908 2.276 ( 0.411 -1.373 0.000) 1.433 2.276 ( 0.411 1.373 0.000) 1.433 2.306 ( 2.466 -1.078 0.000) 2.692 2.306 ( 2.466 1.078 0.000) 2.692 2.343 ( -1.556 -1.923 0.000) 2.474 2.343 ( -1.556 1.923 0.000) 2.474 2.489 ( 0.942 -0.486 0.000) 1.060 2.489 ( 0.942 0.486 0.000) 1.060 2.494 ( 0.508 -0.635 0.000) 0.813 2.494 ( 0.508 0.635 0.000) 0.813 2.585 ( 2.929 -0.649 0.000) 3.000 2.585 ( 2.929 0.649 0.000) 3.000 2.609 ( -0.952 -2.143 0.000) 2.345 2.609 ( -0.952 2.143 0.000) 2.345 2.621 ( 0.350 -1.064 0.000) 1.120 2.621 ( 0.350 1.064 0.000) 1.120 2.695 ( -6.387 -4.105 0.000) 7.592 2.695 ( -6.387 4.105 0.000) 7.592 2.931 ( 2.330 -7.212 0.000) 7.579 2.931 ( 2.330 7.212 0.000) 7.579 2.939 ( 0.830 -6.883 0.000) 6.933 2.939 ( 0.830 6.883 0.000) 6.933 3.333 ( 0.452 -1.044 0.000) 1.138 3.333 ( 0.452 1.044 0.000) 1.138 3.334 ( 0.256 -0.966 0.000) 0.999 3.334 ( 0.256 0.966 0.000) 0.999 3.377 ( -0.081 -0.150 0.000) 0.170 3.377 ( -0.081 0.150 0.000) 0.170 3.381 ( -0.479 -0.365 0.000) 0.602 3.381 ( -0.479 0.365 0.000) 0.602 3.528 ( 0.109 -5.430 0.000) 5.431 3.528 ( 0.109 5.430 0.000) 5.431 3.543 ( -1.843 -6.520 0.000) 6.776 3.543 ( -1.843 6.520 0.000) 6.776 3.690 ( 4.017 -2.687 0.000) 4.833 3.690 ( 4.017 2.687 0.000) 4.833 3.753 ( -2.907 -2.201 0.000) 3.646 3.753 ( -2.907 2.201 0.000) 3.646 4.107 ( 0.330 -0.812 0.000) 0.877 4.107 ( 0.330 0.812 0.000) 0.877 4.113 ( -0.335 -1.183 0.000) 1.229 4.113 ( -0.335 1.183 0.000) 1.229 4.340 ( 0.439 -0.716 0.000) 0.840 4.340 ( 0.439 0.716 0.000) 0.840 4.347 ( -0.336 -0.885 0.000) 0.947 4.347 ( -0.336 0.885 0.000) 0.947 5.147 ( 1.647 -7.007 0.000) 7.198 5.147 ( 1.647 7.007 0.000) 7.198 5.178 ( -1.535 -10.153 0.000) 10.268 5.178 ( -1.535 10.153 0.000) 10.268 5.585 ( 0.005 -1.114 0.000) 1.114 5.585 ( -0.005 -1.008 0.000) 1.008 5.585 ( -0.005 1.008 0.000) 1.008 5.585 ( 0.005 1.114 0.000) 1.114 6.404 ( 0.007 -0.357 0.000) 0.357 6.404 ( 0.007 0.357 0.000) 0.357 6.404 ( -0.007 -0.456 0.000) 0.456 6.404 ( -0.007 0.456 0.000) 0.456 7.414 ( 0.154 -2.829 0.000) 2.833 7.414 ( 0.154 2.829 0.000) 2.833 7.416 ( -0.150 -2.826 0.000) 2.830 7.416 ( -0.150 2.826 0.000) 2.830 8.072 ( 0.080 -0.199 0.000) 0.214 8.072 ( 0.080 0.199 0.000) 0.214 8.073 ( -0.081 -0.365 0.000) 0.374 8.073 ( -0.081 0.365 0.000) 0.374 8.614 ( 0.359 -2.349 0.000) 2.377 8.614 ( 0.359 2.349 0.000) 2.377 8.621 ( -0.388 -1.755 0.000) 1.798 8.621 ( -0.388 1.755 0.000) 1.798 8.672 ( 0.011 -1.068 0.000) 1.068 8.672 ( 0.011 -0.745 0.000) 0.746 8.672 ( 0.011 0.745 0.000) 0.745 8.672 ( 0.011 1.068 0.000) 1.068 9.706 ( 0.294 -5.523 0.000) 5.531 9.706 ( 0.294 5.523 0.000) 5.531 9.712 ( -0.272 -3.224 0.000) 3.236 9.712 ( -0.272 3.224 0.000) 3.236 17.282 ( 0.000 -0.613 0.000) 0.613 17.282 ( -0.001 -0.612 0.000) 0.612 17.282 ( -0.002 0.611 0.000) 0.611 17.282 ( 0.002 0.614 0.000) 0.614 19.389 ( -0.024 -0.277 0.000) 0.278 19.389 ( -0.024 0.277 0.000) 0.278 19.389 ( -0.038 -0.286 0.000) 0.288 19.389 ( -0.038 0.286 0.000) 0.288 20.005 ( 4.765 -6.279 0.000) 7.882 20.005 ( 4.765 6.279 0.000) 7.882 20.099 ( -5.105 -13.039 0.000) 14.003 20.099 ( -5.105 13.039 0.000) 14.003 20.574 ( 0.012 -2.461 0.000) 2.461 20.574 ( 0.012 2.461 0.000) 2.461 20.574 ( -0.022 -2.471 0.000) 2.471 20.574 ( -0.022 2.471 0.000) 2.471 20.685 ( 1.474 -1.904 0.000) 2.408 20.685 ( 1.474 1.904 0.000) 2.408 20.710 ( -1.128 -2.442 0.000) 2.690 20.710 ( -1.128 2.442 0.000) 2.690 ======================= Grid point 27 (11/40) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.166 ( 0.000 0.000 6.480) 6.480 0.362 ( 0.000 0.000 17.534) 17.534 0.448 ( 0.000 0.000 20.927) 20.927 0.579 ( 0.000 0.000 10.605) 10.605 0.682 ( 0.000 0.000 3.944) 3.944 0.748 ( 0.000 0.000 -9.050) 9.050 1.129 ( 0.000 0.000 5.421) 5.421 1.139 ( 0.000 0.000 1.271) 1.271 1.238 ( 0.000 0.000 4.151) 4.151 1.353 ( 0.000 0.000 6.179) 6.179 1.463 ( 0.000 0.000 -5.264) 5.264 1.533 ( 0.000 0.000 -5.443) 5.443 1.567 ( 0.000 0.000 -4.026) 4.026 1.593 ( 0.000 0.000 -8.711) 8.711 1.606 ( 0.000 0.000 -9.799) 9.799 1.777 ( 0.000 0.000 2.006) 2.006 1.840 ( 0.000 0.000 -2.487) 2.487 1.855 ( 0.000 0.000 1.256) 1.256 1.886 ( 0.000 0.000 -1.485) 1.485 1.906 ( 0.000 0.000 -0.906) 0.906 1.929 ( 0.000 0.000 1.504) 1.504 1.931 ( 0.000 0.000 -2.756) 2.756 2.009 ( 0.000 0.000 1.852) 1.852 2.010 ( 0.000 0.000 0.442) 0.442 2.038 ( 0.000 0.000 0.924) 0.924 2.042 ( 0.000 0.000 -3.051) 3.051 2.069 ( 0.000 0.000 -2.914) 2.914 2.077 ( 0.000 0.000 -0.302) 0.302 2.090 ( 0.000 0.000 1.930) 1.930 2.145 ( 0.000 0.000 2.090) 2.090 2.184 ( 0.000 0.000 4.239) 4.239 2.218 ( 0.000 0.000 1.816) 1.816 2.257 ( 0.000 0.000 1.030) 1.030 2.275 ( 0.000 0.000 -0.337) 0.337 2.305 ( 0.000 0.000 6.423) 6.423 2.320 ( 0.000 0.000 -3.132) 3.132 2.379 ( 0.000 0.000 0.141) 0.141 2.423 ( 0.000 0.000 3.647) 3.647 2.495 ( 0.000 0.000 -1.357) 1.357 2.504 ( 0.000 0.000 -8.003) 8.003 2.533 ( 0.000 0.000 -4.571) 4.571 2.563 ( 0.000 0.000 -1.938) 1.938 2.588 ( 0.000 0.000 -3.731) 3.731 2.607 ( 0.000 0.000 -4.195) 4.195 2.660 ( 0.000 0.000 -2.413) 2.413 2.675 ( 0.000 0.000 -1.544) 1.544 2.715 ( 0.000 0.000 0.409) 0.409 2.765 ( 0.000 0.000 0.258) 0.258 2.802 ( 0.000 0.000 2.940) 2.940 2.817 ( 0.000 0.000 5.382) 5.382 2.818 ( 0.000 0.000 0.152) 0.152 2.828 ( 0.000 0.000 4.704) 4.704 2.888 ( 0.000 0.000 -1.942) 1.942 2.903 ( 0.000 0.000 2.071) 2.071 2.941 ( 0.000 0.000 1.132) 1.132 3.023 ( 0.000 0.000 -0.372) 0.372 3.035 ( 0.000 0.000 1.502) 1.502 3.046 ( 0.000 0.000 1.220) 1.220 3.095 ( 0.000 0.000 -0.513) 0.513 3.130 ( 0.000 0.000 4.725) 4.725 3.242 ( 0.000 0.000 -3.164) 3.164 3.306 ( 0.000 0.000 -2.575) 2.575 3.358 ( 0.000 0.000 -2.005) 2.005 3.486 ( 0.000 0.000 -2.380) 2.380 3.541 ( 0.000 0.000 5.277) 5.277 3.575 ( 0.000 0.000 3.860) 3.860 3.590 ( 0.000 0.000 0.413) 0.413 3.656 ( 0.000 0.000 -0.901) 0.901 3.695 ( 0.000 0.000 -1.824) 1.824 3.725 ( 0.000 0.000 -1.619) 1.619 3.745 ( 0.000 0.000 -3.778) 3.778 3.746 ( 0.000 0.000 -2.179) 2.179 3.818 ( 0.000 0.000 -3.125) 3.125 3.860 ( 0.000 0.000 -2.755) 2.755 3.894 ( 0.000 0.000 -1.399) 1.399 3.998 ( 0.000 0.000 2.918) 2.918 4.041 ( 0.000 0.000 1.915) 1.915 4.045 ( 0.000 0.000 2.674) 2.674 4.052 ( 0.000 0.000 2.278) 2.278 4.259 ( 0.000 0.000 -1.244) 1.244 4.451 ( 0.000 0.000 3.360) 3.360 4.503 ( 0.000 0.000 -2.542) 2.542 4.545 ( 0.000 0.000 -8.468) 8.468 4.638 ( 0.000 0.000 1.712) 1.712 5.552 ( 0.000 0.000 0.993) 0.993 5.564 ( 0.000 0.000 0.820) 0.820 5.647 ( 0.000 0.000 -0.217) 0.217 5.656 ( 0.000 0.000 -0.349) 0.349 6.360 ( 0.000 0.000 -0.059) 0.059 6.394 ( 0.000 0.000 2.220) 2.220 6.514 ( 0.000 0.000 7.878) 7.878 7.003 ( 0.000 0.000 -10.109) 10.109 7.384 ( 0.000 0.000 1.476) 1.476 7.458 ( 0.000 0.000 5.588) 5.588 7.461 ( 0.000 0.000 -0.120) 0.120 7.465 ( 0.000 0.000 -0.159) 0.159 7.471 ( 0.000 0.000 0.230) 0.230 7.474 ( 0.000 0.000 0.146) 0.146 7.737 ( 0.000 0.000 -3.659) 3.659 7.757 ( 0.000 0.000 -2.798) 2.798 8.689 ( 0.000 0.000 2.519) 2.519 8.703 ( 0.000 0.000 1.244) 1.244 8.746 ( 0.000 0.000 1.121) 1.121 8.755 ( 0.000 0.000 1.821) 1.821 9.026 ( 0.000 0.000 -0.112) 0.112 9.039 ( 0.000 0.000 -0.847) 0.847 9.060 ( 0.000 0.000 0.822) 0.822 9.160 ( 0.000 0.000 1.034) 1.034 9.628 ( 0.000 0.000 2.383) 2.383 10.116 ( 0.000 0.000 -3.224) 3.224 10.124 ( 0.000 0.000 -4.479) 4.479 10.180 ( 0.000 0.000 -11.634) 11.634 17.600 ( 0.000 0.000 6.462) 6.462 17.641 ( 0.000 0.000 14.634) 14.634 17.724 ( 0.000 0.000 14.470) 14.470 18.888 ( 0.000 0.000 -0.245) 0.245 18.896 ( 0.000 0.000 -0.360) 0.360 18.906 ( 0.000 0.000 0.564) 0.564 18.913 ( 0.000 0.000 0.446) 0.446 18.970 ( 0.000 0.000 0.268) 0.268 18.973 ( 0.000 0.000 0.156) 0.156 19.005 ( 0.000 0.000 -9.455) 9.455 19.034 ( 0.000 0.000 -0.466) 0.466 19.039 ( 0.000 0.000 -0.478) 0.478 20.565 ( 0.000 0.000 -0.470) 0.470 20.573 ( 0.000 0.000 -0.668) 0.668 20.684 ( 0.000 0.000 -4.046) 4.046 20.836 ( 0.000 0.000 2.334) 2.334 20.858 ( 0.000 0.000 3.096) 3.096 21.081 ( 0.000 0.000 -9.759) 9.759 21.089 ( 0.000 0.000 2.584) 2.584 21.156 ( 0.000 0.000 1.441) 1.441 ======================= Grid point 28 (12/40) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.219 ( 12.009 0.000 -0.260) 12.011 0.418 ( 5.659 0.000 15.098) 16.124 0.471 ( -14.820 0.000 -2.551) 15.038 0.525 ( -5.557 0.000 11.842) 13.081 0.681 ( 18.384 0.000 11.715) 21.800 0.868 ( 2.189 0.000 -2.431) 3.271 1.115 ( -2.241 0.000 3.295) 3.985 1.161 ( 3.117 0.000 5.070) 5.952 1.177 ( -13.030 0.000 10.920) 17.001 1.215 ( -2.524 0.000 4.449) 5.115 1.496 ( 3.999 0.000 -2.233) 4.580 1.546 ( -1.223 0.000 -4.062) 4.242 1.565 ( 2.635 0.000 -7.061) 7.537 1.596 ( 0.311 0.000 -8.968) 8.973 1.603 ( -0.357 0.000 -9.509) 9.516 1.673 ( -8.244 0.000 -4.893) 9.586 1.863 ( 0.811 0.000 0.640) 1.032 1.879 ( -0.783 0.000 -0.752) 1.086 1.912 ( 0.565 0.000 -0.369) 0.674 1.923 ( -0.585 0.000 0.832) 1.017 1.929 ( 5.483 0.000 -4.142) 6.872 1.988 ( -0.336 0.000 -1.953) 1.982 2.001 ( -0.321 0.000 0.793) 0.856 2.003 ( -0.456 0.000 1.193) 1.277 2.054 ( 3.517 0.000 -1.976) 4.034 2.059 ( 1.557 0.000 0.725) 1.718 2.077 ( -0.356 0.000 0.203) 0.410 2.085 ( 0.610 0.000 -1.779) 1.880 2.105 ( 1.347 0.000 0.654) 1.497 2.128 ( -1.184 0.000 1.073) 1.597 2.223 ( 0.688 0.000 1.387) 1.548 2.224 ( 3.830 0.000 3.453) 5.157 2.247 ( -2.061 0.000 0.390) 2.097 2.260 ( 1.239 0.000 1.975) 2.332 2.282 ( -2.466 0.000 -2.832) 3.755 2.316 ( -1.432 0.000 3.033) 3.354 2.410 ( 2.149 0.000 6.807) 7.138 2.418 ( 3.361 0.000 -0.428) 3.388 2.472 ( -2.487 0.000 -1.052) 2.700 2.499 ( -3.772 0.000 -0.543) 3.811 2.543 ( 2.972 0.000 -5.889) 6.596 2.578 ( 0.633 0.000 -2.301) 2.387 2.593 ( 0.482 0.000 -3.877) 3.907 2.602 ( -0.472 0.000 -4.087) 4.114 2.623 ( -2.821 0.000 -2.747) 3.937 2.630 ( -5.066 0.000 -0.656) 5.108 2.725 ( 3.669 0.000 -1.939) 4.150 2.771 ( -0.592 0.000 -0.072) 0.596 2.805 ( -0.230 0.000 -0.155) 0.277 2.820 ( 0.305 0.000 5.222) 5.231 2.825 ( 0.448 0.000 0.935) 1.037 2.825 ( -0.261 0.000 4.887) 4.894 2.845 ( -1.977 0.000 2.599) 3.265 2.873 ( -3.269 0.000 2.143) 3.909 2.979 ( 2.088 0.000 0.227) 2.100 3.010 ( -1.512 0.000 -0.023) 1.512 3.033 ( 0.161 0.000 3.665) 3.669 3.054 ( -3.490 0.000 7.792) 8.538 3.058 ( 1.278 0.000 0.772) 1.493 3.083 ( -1.295 0.000 -0.086) 1.297 3.297 ( 2.892 0.000 -3.629) 4.641 3.310 ( 0.226 0.000 -2.804) 2.813 3.354 ( 3.617 0.000 -2.248) 4.258 3.450 ( -4.399 0.000 -4.187) 6.073 3.541 ( 0.540 0.000 6.353) 6.376 3.558 ( -1.357 0.000 5.960) 6.113 3.607 ( 1.766 0.000 0.099) 1.769 3.642 ( -1.743 0.000 -0.537) 1.824 3.690 ( 0.330 0.000 -1.812) 1.842 3.708 ( -1.418 0.000 -1.544) 2.096 3.751 ( 0.988 0.000 -3.345) 3.488 3.761 ( 0.141 0.000 -3.008) 3.012 3.826 ( 1.057 0.000 -2.958) 3.141 3.848 ( -1.172 0.000 -2.858) 3.089 4.006 ( 0.913 0.000 3.113) 3.244 4.027 ( -1.328 0.000 3.065) 3.341 4.048 ( 0.625 0.000 1.744) 1.853 4.056 ( -0.091 0.000 2.001) 2.003 4.122 ( 14.827 0.000 -13.272) 19.900 4.256 ( -1.465 0.000 -4.913) 5.126 4.424 ( -1.523 0.000 2.145) 2.631 4.450 ( -4.105 0.000 -5.776) 7.086 4.590 ( 2.914 0.000 -2.316) 3.722 4.627 ( -1.331 0.000 0.444) 1.403 5.555 ( 0.283 0.000 0.953) 0.994 5.561 ( -0.310 0.000 0.867) 0.921 5.649 ( 0.245 0.000 -0.254) 0.353 5.654 ( -0.218 0.000 -0.319) 0.387 6.366 ( 0.664 0.000 0.284) 0.722 6.381 ( -1.025 0.000 1.300) 1.655 6.577 ( 7.393 0.000 10.063) 12.487 6.787 ( -16.547 0.000 7.918) 18.344 7.386 ( 0.271 0.000 1.962) 1.980 7.403 ( -2.224 0.000 4.505) 5.024 7.461 ( 0.086 0.000 -0.118) 0.146 7.463 ( -0.117 0.000 -0.127) 0.173 7.472 ( 0.098 0.000 0.186) 0.211 7.473 ( -0.067 0.000 0.155) 0.169 7.747 ( 0.628 0.000 -3.875) 3.926 7.756 ( -0.317 0.000 -3.320) 3.335 8.689 ( 0.166 0.000 2.376) 2.382 8.694 ( -0.313 0.000 2.441) 2.461 8.750 ( 0.283 0.000 1.748) 1.771 8.756 ( -0.258 0.000 1.888) 1.905 9.034 ( 0.211 0.000 -1.385) 1.401 9.037 ( -0.145 0.000 -1.290) 1.299 9.126 ( 3.243 0.000 -0.954) 3.381 9.155 ( -0.709 0.000 0.532) 0.887 9.863 ( 17.991 0.000 -14.706) 23.236 10.074 ( -5.863 0.000 -11.780) 13.158 10.133 ( 0.704 0.000 -3.098) 3.177 10.154 ( -1.957 0.000 -6.884) 7.157 17.609 ( 1.094 0.000 7.289) 7.371 17.631 ( -1.136 0.000 9.898) 9.963 17.850 ( 15.669 0.000 23.838) 28.527 18.349 ( -43.314 0.000 28.464) 51.829 18.890 ( 0.155 0.000 -0.242) 0.288 18.893 ( -0.225 0.000 -0.267) 0.349 18.908 ( 0.225 0.000 0.470) 0.521 18.912 ( -0.155 0.000 0.444) 0.470 18.971 ( 0.081 0.000 0.240) 0.254 18.972 ( -0.088 0.000 0.185) 0.205 19.036 ( 0.121 0.000 -0.469) 0.485 19.038 ( -0.115 0.000 -0.475) 0.489 20.557 ( 0.986 0.000 -0.555) 1.132 20.579 ( -1.135 0.000 0.302) 1.174 20.841 ( 0.662 0.000 2.243) 2.339 20.850 ( -0.140 0.000 2.206) 2.211 20.934 ( 11.995 0.000 -14.590) 18.888 21.051 ( -3.384 0.000 -9.910) 10.471 21.113 ( 2.523 0.000 1.038) 2.728 21.150 ( -1.096 0.000 -0.287) 1.133 ======================= Grid point 30 (13/40) ======================= q-point: ( 0.00 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.305 ( 0.000 12.203 5.386) 13.338 0.420 ( 0.000 10.823 8.702) 13.887 0.712 ( 0.000 7.229 0.420) 7.241 0.793 ( 0.000 5.357 -9.033) 10.502 0.843 ( 0.000 26.969 11.293) 29.238 0.920 ( 0.000 23.280 6.072) 24.059 1.117 ( 0.000 0.718 6.579) 6.618 1.151 ( 0.000 2.875 -0.943) 3.025 1.436 ( 0.000 16.795 2.537) 16.986 1.457 ( 0.000 2.672 -5.716) 6.310 1.537 ( 0.000 10.997 -0.712) 11.020 1.547 ( 0.000 1.502 -5.558) 5.758 1.583 ( 0.000 2.878 -1.350) 3.179 1.634 ( 0.000 2.965 -7.831) 8.374 1.647 ( 0.000 5.393 -5.829) 7.941 1.766 ( 0.000 -1.114 0.930) 1.451 1.843 ( 0.000 0.674 -0.686) 0.961 1.861 ( 0.000 -0.227 2.233) 2.244 1.902 ( 0.000 0.089 1.889) 1.891 1.930 ( 0.000 -0.766 -2.466) 2.582 1.946 ( 0.000 3.590 -2.448) 4.345 1.966 ( 0.000 4.525 -2.943) 5.398 1.989 ( 0.000 -2.486 -1.485) 2.896 2.018 ( 0.000 1.508 -2.130) 2.610 2.045 ( 0.000 0.936 -1.359) 1.650 2.065 ( 0.000 -0.301 -2.077) 2.098 2.071 ( 0.000 1.459 0.401) 1.513 2.075 ( 0.000 0.330 1.648) 1.680 2.092 ( 0.000 0.571 1.201) 1.330 2.128 ( 0.000 -1.099 0.003) 1.099 2.163 ( 0.000 -7.407 -0.031) 7.407 2.180 ( 0.000 -0.959 1.217) 1.549 2.212 ( 0.000 -4.938 -0.247) 4.944 2.232 ( 0.000 0.817 1.792) 1.969 2.288 ( 0.000 -3.626 1.776) 4.038 2.313 ( 0.000 -2.581 1.768) 3.129 2.323 ( 0.000 0.846 -2.010) 2.181 2.367 ( 0.000 -3.532 2.309) 4.220 2.475 ( 0.000 -7.284 -4.014) 8.317 2.476 ( 0.000 -3.860 -5.066) 6.369 2.541 ( 0.000 -1.742 -4.379) 4.713 2.542 ( 0.000 0.021 4.225) 4.225 2.572 ( 0.000 -1.088 -0.382) 1.153 2.585 ( 0.000 -1.114 -0.484) 1.215 2.638 ( 0.000 -3.174 -0.463) 3.207 2.640 ( 0.000 -7.089 1.631) 7.274 2.650 ( 0.000 -7.116 1.271) 7.229 2.676 ( 0.000 -2.272 -1.416) 2.677 2.763 ( 0.000 3.920 -3.238) 5.084 2.778 ( 0.000 0.478 0.213) 0.523 2.809 ( 0.000 -1.687 1.913) 2.550 2.838 ( 0.000 -1.371 1.139) 1.782 2.923 ( 0.000 0.242 7.788) 7.792 2.966 ( 0.000 0.621 6.187) 6.218 3.032 ( 0.000 6.340 0.836) 6.395 3.040 ( 0.000 0.572 0.503) 0.762 3.076 ( 0.000 2.523 3.489) 4.306 3.102 ( 0.000 1.167 1.793) 2.139 3.102 ( 0.000 6.731 -0.413) 6.743 3.122 ( 0.000 6.358 0.631) 6.389 3.240 ( 0.000 0.499 -2.824) 2.868 3.308 ( 0.000 0.292 -2.432) 2.449 3.334 ( 0.000 -0.330 -1.617) 1.650 3.467 ( 0.000 -1.407 -3.106) 3.410 3.520 ( 0.000 -1.066 5.842) 5.939 3.545 ( 0.000 -1.937 5.064) 5.422 3.637 ( 0.000 2.918 -0.871) 3.045 3.687 ( 0.000 -1.383 -0.688) 1.545 3.715 ( 0.000 2.036 -1.478) 2.516 3.741 ( 0.000 0.145 -1.482) 1.489 3.812 ( 0.000 -1.475 -1.250) 1.933 3.899 ( 0.000 5.731 -2.762) 6.362 3.911 ( 0.000 15.658 -2.856) 15.916 3.988 ( 0.000 9.231 -2.288) 9.510 3.994 ( 0.000 5.379 -2.289) 5.846 4.016 ( 0.000 -0.387 0.899) 0.979 4.085 ( 0.000 3.156 2.717) 4.165 4.116 ( 0.000 8.911 1.082) 8.977 4.265 ( 0.000 3.983 -2.392) 4.646 4.318 ( 0.000 24.549 -17.345) 30.058 4.428 ( 0.000 -2.559 5.263) 5.852 4.483 ( 0.000 -1.580 -2.500) 2.957 4.611 ( 0.000 -2.287 0.829) 2.432 4.634 ( 0.000 11.380 -13.038) 17.306 5.554 ( 0.000 0.195 0.908) 0.929 5.563 ( 0.000 -0.013 0.689) 0.690 5.651 ( 0.000 -0.497 -0.189) 0.532 5.652 ( 0.000 0.276 -0.228) 0.358 6.366 ( 0.000 0.622 0.020) 0.623 6.396 ( 0.000 0.301 2.128) 2.149 6.501 ( 0.000 -1.238 6.951) 7.060 6.781 ( 0.000 -15.626 6.793) 17.039 7.376 ( 0.000 -0.517 1.073) 1.190 7.387 ( 0.000 -1.397 2.938) 3.254 7.483 ( 0.000 1.755 -0.270) 1.776 7.492 ( 0.000 1.727 0.101) 1.730 7.544 ( 0.000 7.267 0.165) 7.269 7.618 ( 0.000 8.487 -0.828) 8.527 7.752 ( 0.000 1.941 -3.178) 3.724 7.771 ( 0.000 2.039 -2.052) 2.893 8.681 ( 0.000 -0.701 2.012) 2.130 8.688 ( 0.000 -1.031 2.095) 2.335 8.737 ( 0.000 -0.930 1.036) 1.392 8.744 ( 0.000 -1.073 1.611) 1.936 8.979 ( 0.000 -4.820 0.226) 4.825 8.998 ( 0.000 -4.233 -1.431) 4.468 9.001 ( 0.000 -5.323 0.217) 5.327 9.090 ( 0.000 -7.066 0.939) 7.128 9.617 ( 0.000 -0.998 2.180) 2.397 10.055 ( 0.000 -5.892 -2.527) 6.411 10.059 ( 0.000 -8.176 -9.244) 12.341 10.099 ( 0.000 -5.684 -3.433) 6.640 17.546 ( 0.000 -5.050 5.515) 7.477 17.571 ( 0.000 -6.365 12.015) 13.597 17.639 ( 0.000 -7.605 11.242) 13.573 17.949 ( 0.000 -34.862 24.228) 42.454 18.982 ( 0.000 7.435 0.942) 7.495 18.985 ( 0.000 8.112 1.068) 8.182 18.988 ( 0.000 8.519 1.464) 8.644 18.992 ( 0.000 7.146 1.384) 7.279 19.143 ( 0.000 16.107 -1.305) 16.160 19.144 ( 0.000 10.846 -0.898) 10.883 19.169 ( 0.000 13.058 -1.424) 13.136 19.911 ( 0.000 27.915 -30.556) 41.387 20.559 ( 0.000 -0.615 -0.651) 0.896 20.578 ( 0.000 0.419 -0.901) 0.993 20.665 ( 0.000 -1.895 -2.741) 3.332 20.812 ( 0.000 -2.434 2.262) 3.323 20.834 ( 0.000 -2.486 3.021) 3.912 21.035 ( 0.000 -5.106 3.036) 5.941 21.046 ( 0.000 -3.667 -8.838) 9.569 21.093 ( 0.000 -6.149 1.912) 6.439 ======================= Grid point 31 (14/40) ======================= q-point: ( 0.33 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 8.244 12.179 -1.777) 14.814 0.548 ( -11.188 8.179 -3.300) 14.247 0.559 ( 9.804 9.022 6.415) 14.788 0.739 ( -8.720 11.343 2.071) 14.457 0.928 ( 8.435 23.162 9.645) 26.470 0.982 ( 4.698 13.099 1.394) 13.986 1.125 ( -2.549 3.345 1.774) 4.564 1.130 ( -1.885 5.271 6.614) 8.665 1.412 ( -2.474 15.973 2.702) 16.388 1.420 ( -4.943 16.023 3.785) 17.190 1.507 ( 4.266 1.319 -2.618) 5.176 1.558 ( -0.886 1.351 -4.269) 4.565 1.577 ( 1.693 1.547 -6.227) 6.635 1.636 ( -0.658 3.292 -7.003) 7.766 1.645 ( -0.043 4.498 -6.925) 8.258 1.679 ( -6.742 0.925 -5.191) 8.559 1.859 ( 0.686 -1.584 0.216) 1.739 1.865 ( -0.061 -1.017 1.372) 1.709 1.926 ( 1.415 0.104 -1.112) 1.803 1.940 ( -0.465 2.083 -2.074) 2.976 1.973 ( 1.491 2.935 -3.371) 4.711 1.998 ( 0.529 0.725 -1.301) 1.581 2.008 ( 0.537 0.395 -2.873) 2.949 2.014 ( 1.848 0.093 -0.474) 1.910 2.037 ( 0.652 1.023 -0.386) 1.273 2.061 ( -0.738 0.284 0.985) 1.263 2.072 ( 0.367 -0.717 -1.477) 1.682 2.082 ( -0.207 -0.838 -1.314) 1.573 2.107 ( 1.246 0.441 0.922) 1.612 2.122 ( -0.101 0.444 -0.119) 0.470 2.170 ( 1.121 -6.938 -0.301) 7.034 2.194 ( -0.786 -4.466 0.576) 4.571 2.218 ( 1.460 -2.876 1.339) 3.492 2.234 ( -0.076 0.155 2.078) 2.085 2.274 ( -0.121 0.341 0.211) 0.419 2.290 ( -1.152 -1.089 3.782) 4.101 2.371 ( 3.977 -1.431 -1.101) 4.368 2.407 ( 4.619 -2.538 1.793) 5.567 2.441 ( -3.248 -3.139 -5.253) 6.927 2.480 ( -0.775 -5.417 -3.401) 6.444 2.521 ( -1.121 -3.415 -1.254) 3.807 2.536 ( -2.383 -1.977 2.985) 4.301 2.571 ( 1.097 -1.253 0.627) 1.779 2.589 ( 0.091 -1.489 0.332) 1.528 2.623 ( -0.777 -0.770 -1.189) 1.616 2.641 ( -0.244 -7.720 1.942) 7.964 2.650 ( -0.462 -7.210 1.799) 7.445 2.663 ( -4.549 2.403 -2.164) 5.581 2.728 ( 4.067 -0.492 -0.798) 4.174 2.789 ( -1.510 -0.077 -0.239) 1.531 2.802 ( -0.528 -1.496 0.733) 1.748 2.819 ( -1.992 -1.368 0.301) 2.435 2.914 ( -0.045 1.112 7.744) 7.823 2.936 ( -2.583 0.205 8.958) 9.325 3.045 ( 1.530 3.444 -0.135) 3.771 3.059 ( 1.032 2.815 -0.438) 3.030 3.074 ( -0.231 3.909 1.202) 4.097 3.090 ( -1.364 5.955 -0.268) 6.115 3.104 ( 0.438 4.057 2.351) 4.710 3.114 ( -0.485 5.728 1.718) 5.999 3.296 ( 3.227 0.124 -3.579) 4.821 3.312 ( 0.195 0.257 -2.794) 2.813 3.340 ( 2.981 -0.678 -1.757) 3.526 3.431 ( -4.419 -1.433 -3.997) 6.129 3.525 ( 0.490 -1.244 6.049) 6.195 3.536 ( -0.765 -1.688 6.148) 6.421 3.645 ( 0.992 2.618 -0.719) 2.891 3.670 ( -1.638 1.207 -0.818) 2.193 3.722 ( 0.878 0.691 -1.242) 1.671 3.736 ( -0.590 0.334 -1.427) 1.580 3.850 ( 2.908 1.076 -1.911) 3.643 3.887 ( -1.275 5.875 -2.751) 6.611 3.928 ( 1.643 13.666 -2.727) 14.031 3.964 ( -2.242 11.772 -2.995) 12.352 3.998 ( 0.506 3.748 -0.782) 3.862 4.010 ( -0.677 1.225 0.316) 1.435 4.085 ( -0.012 3.415 2.587) 4.284 4.091 ( -1.106 5.950 1.982) 6.368 4.298 ( 2.584 1.002 -0.340) 2.792 4.344 ( -1.436 9.246 -7.249) 11.837 4.423 ( 3.972 5.669 -4.347) 8.174 4.494 ( -1.870 3.525 -3.931) 5.602 4.609 ( 1.023 2.530 -5.316) 5.976 4.632 ( -0.829 6.373 -8.354) 10.540 5.556 ( 0.234 0.150 0.855) 0.899 5.561 ( -0.246 0.047 0.744) 0.785 5.651 ( -0.002 -0.326 -0.143) 0.356 5.652 ( -0.046 0.057 -0.142) 0.160 6.371 ( 0.604 0.565 0.344) 0.896 6.385 ( -0.931 0.423 1.288) 1.644 6.548 ( 5.261 -2.685 8.847) 10.638 6.678 ( -8.896 -8.687 10.000) 15.957 7.376 ( 0.078 -0.531 1.307) 1.413 7.380 ( -0.433 -0.808 2.188) 2.372 7.486 ( 0.258 1.789 -0.217) 1.821 7.490 ( -0.206 1.754 -0.032) 1.766 7.551 ( 0.878 7.753 0.329) 7.810 7.580 ( -2.539 8.921 0.379) 9.283 7.758 ( 0.546 1.751 -3.021) 3.534 7.768 ( -0.448 1.800 -2.477) 3.094 8.683 ( 0.211 -0.594 2.034) 2.130 8.686 ( -0.118 -0.704 2.206) 2.319 8.740 ( 0.243 -1.064 1.518) 1.870 8.745 ( -0.184 -1.147 1.666) 2.031 8.992 ( 0.300 -4.349 -1.511) 4.614 8.996 ( -0.173 -4.244 -1.538) 4.518 9.047 ( 3.450 -7.489 -0.109) 8.246 9.083 ( -0.967 -7.247 0.503) 7.328 9.768 ( 13.614 -6.906 -5.747) 16.311 9.970 ( -8.147 -9.465 -9.137) 15.474 10.083 ( 0.852 -5.292 -3.393) 6.344 10.094 ( -0.508 -5.154 -2.885) 5.928 17.554 ( 0.821 -5.249 6.230) 8.187 17.568 ( -0.612 -5.884 8.601) 10.439 17.694 ( 6.573 -11.864 17.099) 21.825 17.849 ( -9.590 -25.130 23.339) 35.612 18.982 ( 0.082 7.830 1.005) 7.895 18.984 ( -0.084 8.274 1.105) 8.348 18.989 ( 0.111 7.749 1.379) 7.872 18.991 ( -0.109 7.248 1.367) 7.376 19.139 ( 0.013 11.899 -0.985) 11.939 19.142 ( -0.191 10.783 -0.891) 10.821 19.249 ( 9.382 21.935 -2.769) 24.017 19.541 ( -24.854 31.210 -10.190) 41.178 20.552 ( 0.863 -0.498 -0.673) 1.202 20.573 ( -1.126 -0.646 0.109) 1.302 20.815 ( 0.880 -2.693 1.675) 3.291 20.824 ( 0.081 -2.694 1.816) 3.250 20.894 ( 11.209 -3.756 -10.619) 15.891 21.014 ( -3.580 -3.826 -8.753) 10.201 21.052 ( 1.876 -5.629 2.414) 6.406 21.086 ( -1.240 -6.176 0.715) 6.340 ======================= Grid point 33 (15/40) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 0.000 15.434 3.556) 15.839 0.677 ( 0.000 14.903 1.252) 14.955 0.883 ( 0.000 10.562 -2.180) 10.785 0.931 ( 0.000 8.960 -8.166) 12.123 1.176 ( 0.000 5.757 4.507) 7.312 1.243 ( 0.000 6.156 -2.465) 6.631 1.305 ( 0.000 14.079 0.502) 14.088 1.309 ( 0.000 18.111 5.016) 18.793 1.500 ( 0.000 2.748 -6.031) 6.627 1.585 ( 0.000 2.245 -5.922) 6.334 1.606 ( 0.000 2.138 -4.357) 4.853 1.671 ( 0.000 4.224 -6.866) 8.062 1.732 ( 0.000 -1.060 -0.397) 1.132 1.732 ( 0.000 4.764 -3.507) 5.915 1.773 ( 0.000 1.377 -2.756) 3.081 1.783 ( 0.000 -1.025 -0.888) 1.356 1.830 ( 0.000 11.281 1.994) 11.456 1.860 ( 0.000 -0.884 -0.194) 0.905 1.879 ( 0.000 0.599 -0.140) 0.615 1.927 ( 0.000 -2.559 -3.625) 4.437 1.963 ( 0.000 2.585 2.089) 3.323 2.001 ( 0.000 -0.565 -2.918) 2.972 2.029 ( 0.000 3.697 -2.064) 4.235 2.037 ( 0.000 1.825 -1.333) 2.259 2.050 ( 0.000 -1.110 -1.288) 1.700 2.054 ( 0.000 -0.573 0.569) 0.807 2.065 ( 0.000 -2.284 0.564) 2.353 2.095 ( 0.000 1.428 2.569) 2.939 2.117 ( 0.000 2.156 -2.232) 3.103 2.137 ( 0.000 4.030 1.546) 4.316 2.143 ( 0.000 1.854 -1.441) 2.348 2.155 ( 0.000 0.798 -0.859) 1.173 2.157 ( 0.000 1.654 -0.118) 1.658 2.225 ( 0.000 -0.870 -0.878) 1.236 2.242 ( 0.000 0.480 -2.510) 2.555 2.277 ( 0.000 -5.109 -0.392) 5.124 2.281 ( 0.000 -1.785 0.101) 1.788 2.340 ( 0.000 -4.280 -2.240) 4.831 2.353 ( 0.000 0.480 -3.016) 3.054 2.396 ( 0.000 -4.596 0.072) 4.596 2.444 ( 0.000 -7.539 2.599) 7.974 2.454 ( 0.000 -5.340 3.582) 6.430 2.502 ( 0.000 -3.177 -5.695) 6.522 2.544 ( 0.000 -2.000 1.270) 2.369 2.574 ( 0.000 -2.004 1.465) 2.482 2.581 ( 0.000 0.265 4.980) 4.987 2.643 ( 0.000 0.525 1.696) 1.775 2.681 ( 0.000 2.055 1.743) 2.695 2.769 ( 0.000 -1.625 2.984) 3.398 2.775 ( 0.000 -1.219 0.618) 1.367 2.797 ( 0.000 -2.574 2.884) 3.866 2.808 ( 0.000 0.382 -2.421) 2.451 2.917 ( 0.000 -0.686 7.525) 7.557 2.961 ( 0.000 -0.390 8.567) 8.576 3.037 ( 0.000 -0.957 1.868) 2.099 3.057 ( 0.000 -1.631 -0.408) 1.681 3.182 ( 0.000 5.824 1.213) 5.949 3.185 ( 0.000 5.566 0.530) 5.591 3.233 ( 0.000 5.810 0.153) 5.812 3.239 ( 0.000 5.836 -0.645) 5.872 3.283 ( 0.000 4.312 -1.564) 4.587 3.318 ( 0.000 0.816 -2.111) 2.263 3.338 ( 0.000 0.757 -2.532) 2.642 3.446 ( 0.000 -0.751 -2.757) 2.857 3.496 ( 0.000 -1.508 4.322) 4.577 3.507 ( 0.000 -1.957 4.444) 4.855 3.641 ( 0.000 -2.192 -0.350) 2.220 3.692 ( 0.000 1.829 -1.222) 2.199 3.712 ( 0.000 -2.788 -1.406) 3.123 3.739 ( 0.000 -0.240 -1.019) 1.047 3.761 ( 0.000 -3.616 -2.046) 4.155 3.903 ( 0.000 -4.602 -2.151) 5.080 4.041 ( 0.000 4.144 1.034) 4.271 4.100 ( 0.000 4.966 1.463) 5.177 4.106 ( 0.000 3.866 4.002) 5.565 4.134 ( 0.000 2.232 2.854) 3.623 4.258 ( 0.000 -0.018 -1.210) 1.211 4.271 ( 0.000 11.230 -1.680) 11.355 4.332 ( 0.000 8.627 -0.769) 8.661 4.368 ( 0.000 -2.472 3.797) 4.531 4.509 ( 0.000 8.556 -1.769) 8.737 4.632 ( 0.000 9.197 -2.896) 9.642 4.755 ( 0.000 17.770 -17.748) 25.115 4.930 ( 0.000 16.319 -13.330) 21.071 5.560 ( 0.000 0.396 0.657) 0.767 5.565 ( 0.000 0.172 0.393) 0.429 5.636 ( 0.000 -1.098 0.064) 1.100 5.647 ( 0.000 -0.958 0.340) 1.016 6.382 ( 0.000 1.071 0.315) 1.117 6.404 ( 0.000 0.512 1.944) 2.010 6.474 ( 0.000 -1.442 4.943) 5.148 6.559 ( 0.000 -7.583 8.295) 11.239 7.370 ( 0.000 0.019 0.998) 0.998 7.377 ( 0.000 0.078 1.639) 1.641 7.500 ( 0.000 -0.407 -0.599) 0.724 7.505 ( 0.000 -0.731 -0.373) 0.820 7.726 ( 0.000 11.342 0.033) 11.342 7.795 ( 0.000 10.077 -0.392) 10.085 7.832 ( 0.000 6.536 -1.600) 6.729 7.851 ( 0.000 6.405 -0.674) 6.440 8.666 ( 0.000 -1.203 1.249) 1.734 8.672 ( 0.000 -0.339 1.484) 1.522 8.710 ( 0.000 -2.015 0.881) 2.199 8.719 ( 0.000 -1.363 0.985) 1.681 8.856 ( 0.000 -7.615 0.153) 7.616 8.873 ( 0.000 -8.055 -1.090) 8.128 8.884 ( 0.000 -7.478 -1.863) 7.706 8.911 ( 0.000 -10.979 0.767) 11.006 9.600 ( 0.000 -0.390 1.516) 1.565 9.871 ( 0.000 -9.547 -5.105) 10.826 9.918 ( 0.000 -7.907 -1.463) 8.041 9.979 ( 0.000 -7.338 -1.871) 7.573 17.438 ( 0.000 -5.665 3.894) 6.875 17.442 ( 0.000 -6.394 7.563) 9.904 17.486 ( 0.000 -7.650 6.658) 10.141 17.535 ( 0.000 -12.989 13.126) 18.467 19.157 ( 0.000 10.098 1.680) 10.237 19.164 ( 0.000 10.157 1.510) 10.269 19.165 ( 0.000 10.190 1.907) 10.367 19.186 ( 0.000 10.906 3.045) 11.324 19.417 ( 0.000 17.230 -1.893) 17.334 19.469 ( 0.000 16.986 -3.062) 17.260 19.491 ( 0.000 18.208 -3.188) 18.485 20.207 ( 0.000 7.257 -20.624) 21.864 20.541 ( 0.000 -1.343 -1.313) 1.878 20.584 ( 0.000 -0.012 -1.850) 1.850 20.614 ( 0.000 -3.611 -1.316) 3.843 20.748 ( 0.000 -4.257 1.901) 4.662 20.770 ( 0.000 -3.816 3.105) 4.919 20.916 ( 0.000 -6.902 3.521) 7.748 20.946 ( 0.000 -6.563 -6.260) 9.070 20.951 ( 0.000 -8.032 2.841) 8.519 ======================= Grid point 34 (16/40) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 5.398 14.866 -1.770) 15.915 0.748 ( -5.061 12.271 -3.490) 13.725 0.764 ( 3.907 12.486 1.622) 13.183 0.911 ( -7.321 9.197 -0.015) 11.755 1.156 ( 2.760 7.609 0.796) 8.133 1.217 ( -2.906 6.587 -1.808) 7.423 1.361 ( 5.080 16.927 4.224) 18.171 1.399 ( 3.745 13.719 1.771) 14.331 1.542 ( 3.446 2.642 -3.338) 5.477 1.585 ( -1.188 2.114 -4.526) 5.135 1.599 ( 1.101 2.933 -5.507) 6.336 1.658 ( -1.385 3.800 -4.874) 6.333 1.684 ( -4.099 2.798 -4.609) 6.773 1.705 ( -3.268 8.329 -4.192) 9.881 1.739 ( -0.338 2.426 -1.161) 2.710 1.763 ( -3.589 4.547 0.135) 5.795 1.807 ( 1.431 -1.566 -0.468) 2.173 1.838 ( -2.061 0.324 1.004) 2.315 1.904 ( 1.903 -0.019 -2.533) 3.168 1.923 ( -0.392 -1.852 -3.921) 4.354 1.991 ( 0.192 -2.659 -0.968) 2.836 1.993 ( 0.324 0.629 -3.505) 3.576 2.025 ( -0.215 0.636 0.620) 0.914 2.033 ( -0.928 -2.122 2.100) 3.127 2.053 ( 0.213 -0.527 -1.674) 1.768 2.056 ( -0.085 -0.608 -2.387) 2.464 2.080 ( 0.185 3.163 -0.213) 3.175 2.084 ( 0.035 4.038 -1.811) 4.426 2.104 ( 0.627 0.351 -0.055) 0.721 2.122 ( -0.863 1.245 -0.328) 1.550 2.159 ( 0.822 2.232 0.869) 2.532 2.163 ( 0.346 2.532 0.793) 2.676 2.189 ( 2.493 0.668 1.072) 2.795 2.227 ( -1.665 -0.279 0.950) 1.937 2.242 ( 0.921 -2.727 -0.799) 2.987 2.260 ( -0.771 -2.092 -1.395) 2.630 2.332 ( 1.835 -3.517 -2.492) 4.685 2.343 ( 0.167 -4.446 -2.070) 4.907 2.381 ( 3.356 0.012 -4.211) 5.385 2.411 ( 1.575 -2.742 -0.776) 3.256 2.438 ( -0.242 -5.616 2.500) 6.152 2.463 ( 1.516 -4.515 1.850) 5.109 2.468 ( -2.282 -4.238 -0.912) 4.899 2.523 ( -3.240 -2.551 -0.415) 4.145 2.578 ( 2.101 1.427 5.044) 5.647 2.608 ( 0.672 -0.795 2.502) 2.711 2.649 ( 0.971 0.984 1.923) 2.368 2.696 ( -3.321 1.413 0.359) 3.626 2.728 ( 1.683 -0.187 2.170) 2.753 2.764 ( -0.760 -2.086 2.215) 3.136 2.784 ( -1.300 -1.491 2.826) 3.449 2.794 ( -1.796 0.532 0.853) 2.058 2.907 ( -0.752 -1.669 6.755) 6.999 2.918 ( -2.390 -1.758 8.413) 8.921 3.062 ( 1.260 -0.083 0.352) 1.311 3.068 ( 0.589 -0.637 0.607) 1.059 3.193 ( 0.920 5.832 0.130) 5.905 3.207 ( 1.524 6.002 1.051) 6.281 3.218 ( -1.157 5.140 -0.632) 5.306 3.231 ( -0.583 6.300 0.456) 6.344 3.315 ( 1.454 1.842 -2.583) 3.490 3.324 ( 0.478 1.533 -2.770) 3.202 3.336 ( 2.069 0.261 -1.406) 2.515 3.412 ( -3.991 -0.284 -3.025) 5.016 3.498 ( 0.162 -1.637 4.586) 4.873 3.502 ( -0.339 -1.890 5.025) 5.379 3.662 ( 1.597 -1.013 -1.100) 2.188 3.684 ( -0.880 0.340 -1.364) 1.658 3.721 ( 0.798 -1.276 -1.158) 1.899 3.734 ( -0.575 -0.368 -1.021) 1.228 3.797 ( 3.837 -4.607 -1.972) 6.311 3.869 ( -3.599 -4.793 -2.081) 6.345 4.054 ( 1.311 4.461 1.081) 4.774 4.081 ( -1.571 5.145 1.335) 5.543 4.116 ( 0.717 2.828 3.711) 4.721 4.129 ( -0.603 2.365 3.188) 4.015 4.268 ( 0.806 2.770 -1.332) 3.178 4.275 ( 0.177 7.948 -1.536) 8.097 4.334 ( 0.529 7.299 0.033) 7.318 4.355 ( -1.401 1.154 2.291) 2.923 4.523 ( 1.808 8.924 -2.126) 9.350 4.574 ( -3.921 9.613 -3.238) 10.875 4.830 ( 5.502 15.891 -15.495) 22.867 4.906 ( -2.859 15.979 -14.045) 21.465 5.561 ( 0.121 0.338 0.587) 0.688 5.563 ( -0.129 0.226 0.456) 0.524 5.639 ( 0.270 -1.026 0.170) 1.075 5.644 ( -0.281 -0.953 0.310) 1.041 6.386 ( 0.439 0.972 0.579) 1.214 6.397 ( -0.676 0.718 1.320) 1.648 6.494 ( 2.111 -2.603 6.064) 6.928 6.536 ( -2.292 -5.564 7.697) 9.770 7.371 ( 0.126 0.078 1.116) 1.126 7.374 ( -0.210 0.123 1.432) 1.452 7.502 ( 0.151 -0.512 -0.549) 0.766 7.504 ( -0.104 -0.672 -0.435) 0.807 7.738 ( 1.373 11.312 0.031) 11.395 7.771 ( -2.159 10.780 -0.150) 10.995 7.837 ( 0.480 6.621 -1.307) 6.766 7.846 ( -0.476 6.502 -0.875) 6.578 8.669 ( 0.240 -1.035 1.274) 1.659 8.672 ( -0.066 -0.590 1.392) 1.513 8.712 ( 0.234 -1.888 1.042) 2.169 8.717 ( -0.260 -1.596 1.145) 1.982 8.875 ( 0.414 -7.721 -1.661) 7.909 8.878 ( 1.315 -9.362 0.087) 9.455 8.881 ( 0.119 -7.708 -1.406) 7.836 8.904 ( -0.881 -10.612 0.379) 10.655 9.667 ( 6.764 -3.464 -0.590) 7.622 9.794 ( -6.715 -7.791 -3.395) 10.832 9.950 ( 1.826 -7.999 -2.203) 8.495 9.972 ( -0.801 -7.527 -1.979) 7.824 17.441 ( 0.307 -5.891 4.458) 7.394 17.444 ( 0.029 -6.343 6.264) 8.914 17.494 ( 1.049 -8.691 8.652) 12.308 17.520 ( -1.532 -11.436 11.893) 16.570 19.158 ( 0.183 10.074 1.677) 10.214 19.162 ( -0.209 10.144 1.766) 10.299 19.169 ( 0.526 10.368 1.969) 10.567 19.180 ( -0.581 10.729 2.669) 11.072 19.415 ( -0.084 17.050 -1.947) 17.161 19.422 ( -1.277 16.898 -2.229) 17.092 19.649 ( 13.846 18.131 -5.578) 23.486 19.958 ( -20.218 14.131 -11.744) 27.319 20.537 ( 0.566 -1.144 -1.186) 1.742 20.553 ( -1.086 -1.415 -0.586) 1.877 20.738 ( 2.475 -5.414 -1.056) 6.046 20.752 ( 0.007 -4.793 1.368) 4.984 20.813 ( 7.140 -4.309 -3.180) 8.926 20.912 ( -3.393 -6.544 -5.001) 8.908 20.926 ( 1.016 -7.147 3.231) 7.909 20.947 ( -1.027 -7.644 1.614) 7.880 ======================= Grid point 36 (17/40) ======================= q-point: ( 0.00 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 0.000 15.381 1.309) 15.437 0.958 ( 0.000 14.043 -1.871) 14.167 1.092 ( 0.000 10.878 -3.644) 11.472 1.112 ( 0.000 9.578 -6.548) 11.603 1.302 ( 0.000 6.124 1.768) 6.374 1.341 ( 0.000 2.183 -1.696) 2.765 1.413 ( 0.000 -6.408 2.328) 6.818 1.429 ( 0.000 -0.427 -2.934) 2.965 1.561 ( 0.000 3.736 -5.467) 6.621 1.613 ( 0.000 -0.489 -5.863) 5.884 1.632 ( 0.000 -0.652 -2.261) 2.353 1.655 ( 0.000 -2.457 1.362) 2.809 1.693 ( 0.000 -3.122 -3.675) 4.822 1.701 ( 0.000 -0.648 -2.943) 3.014 1.769 ( 0.000 1.720 -1.447) 2.248 1.820 ( 0.000 3.751 -4.972) 6.228 1.849 ( 0.000 -2.325 -0.364) 2.353 1.873 ( 0.000 -5.060 -3.365) 6.077 1.900 ( 0.000 1.316 -0.825) 1.553 1.917 ( 0.000 -0.384 -2.616) 2.644 1.994 ( 0.000 -2.820 -4.003) 4.897 1.995 ( 0.000 -2.165 -4.555) 5.043 2.020 ( 0.000 1.709 -1.840) 2.511 2.029 ( 0.000 1.382 -0.297) 1.413 2.059 ( 0.000 4.241 -1.815) 4.613 2.092 ( 0.000 1.529 -2.229) 2.703 2.093 ( 0.000 -3.510 -5.219) 6.290 2.113 ( 0.000 -1.444 -1.302) 1.945 2.145 ( 0.000 1.020 -1.205) 1.579 2.151 ( 0.000 -0.138 2.955) 2.958 2.173 ( 0.000 2.107 -0.463) 2.157 2.203 ( 0.000 -3.510 2.254) 4.171 2.214 ( 0.000 1.148 -2.869) 3.090 2.223 ( 0.000 0.879 -0.365) 0.951 2.246 ( 0.000 1.715 0.202) 1.726 2.263 ( 0.000 -0.758 -1.113) 1.346 2.304 ( 0.000 3.961 1.469) 4.225 2.332 ( 0.000 5.359 1.440) 5.550 2.342 ( 0.000 4.480 -1.395) 4.692 2.367 ( 0.000 1.165 2.249) 2.533 2.403 ( 0.000 1.236 -4.246) 4.422 2.417 ( 0.000 0.834 5.163) 5.230 2.478 ( 0.000 0.848 -5.649) 5.712 2.506 ( 0.000 -0.375 -0.344) 0.509 2.538 ( 0.000 -0.938 3.598) 3.719 2.593 ( 0.000 -1.619 5.754) 5.978 2.669 ( 0.000 4.060 7.627) 8.640 2.705 ( 0.000 -1.780 1.769) 2.510 2.740 ( 0.000 -1.709 4.467) 4.782 2.741 ( 0.000 -0.886 2.271) 2.437 2.776 ( 0.000 1.747 8.603) 8.779 2.807 ( 0.000 -0.646 -3.490) 3.550 2.898 ( 0.000 -1.028 4.553) 4.668 2.951 ( 0.000 -0.125 8.110) 8.111 3.009 ( 0.000 -1.816 3.808) 4.219 3.014 ( 0.000 -2.963 0.854) 3.083 3.257 ( 0.000 2.897 -0.450) 2.932 3.291 ( 0.000 4.557 0.821) 4.631 3.303 ( 0.000 0.882 -0.920) 1.274 3.310 ( 0.000 2.058 -1.337) 2.454 3.338 ( 0.000 1.202 -1.602) 2.003 3.362 ( 0.000 3.491 -0.565) 3.537 3.408 ( 0.000 5.828 -1.774) 6.092 3.433 ( 0.000 -1.031 0.761) 1.281 3.462 ( 0.000 -1.563 1.795) 2.381 3.479 ( 0.000 -0.330 1.082) 1.131 3.611 ( 0.000 -0.597 0.469) 0.759 3.630 ( 0.000 -5.593 -0.510) 5.616 3.674 ( 0.000 -5.294 -2.769) 5.974 3.704 ( 0.000 -3.228 -0.035) 3.228 3.720 ( 0.000 1.196 -1.856) 2.207 3.812 ( 0.000 -4.184 -2.878) 5.078 4.095 ( 0.000 1.501 1.740) 2.298 4.135 ( 0.000 0.449 3.809) 3.836 4.141 ( 0.000 -0.991 1.754) 2.014 4.161 ( 0.000 1.096 2.895) 3.095 4.296 ( 0.000 2.869 -0.394) 2.896 4.338 ( 0.000 1.012 -0.092) 1.016 4.351 ( 0.000 0.401 2.153) 2.190 4.364 ( 0.000 -1.135 -0.345) 1.186 4.840 ( 0.000 19.222 -3.616) 19.559 4.905 ( 0.000 14.107 -3.946) 14.649 5.008 ( 0.000 8.831 -9.577) 13.027 5.153 ( 0.000 5.640 -10.455) 11.879 5.570 ( 0.000 0.712 0.345) 0.792 5.572 ( 0.000 0.617 0.159) 0.637 5.612 ( 0.000 -1.362 0.136) 1.369 5.619 ( 0.000 -1.698 0.548) 1.784 6.405 ( 0.000 1.255 0.945) 1.571 6.415 ( 0.000 0.624 1.840) 1.943 6.449 ( 0.000 -1.134 3.155) 3.352 6.468 ( 0.000 -2.800 4.361) 5.183 7.381 ( 0.000 1.218 0.935) 1.536 7.388 ( 0.000 1.138 1.068) 1.561 7.468 ( 0.000 -2.566 -0.225) 2.576 7.472 ( 0.000 -2.540 -0.304) 2.559 7.947 ( 0.000 10.888 -0.238) 10.890 7.977 ( 0.000 7.805 -0.502) 7.821 7.982 ( 0.000 8.734 0.193) 8.736 7.995 ( 0.000 7.644 0.314) 7.651 8.626 ( 0.000 -3.639 -0.856) 3.738 8.649 ( 0.000 -4.725 -1.045) 4.839 8.670 ( 0.000 -0.858 0.340) 0.923 8.692 ( 0.000 -3.546 -0.362) 3.565 8.704 ( 0.000 -7.810 -0.247) 7.814 8.710 ( 0.000 -5.650 -0.133) 5.652 8.737 ( 0.000 -5.554 0.899) 5.626 8.748 ( 0.000 -5.001 0.321) 5.011 9.616 ( 0.000 2.381 0.438) 2.421 9.733 ( 0.000 -4.581 -1.995) 4.997 9.779 ( 0.000 -6.152 -0.906) 6.218 9.830 ( 0.000 -7.912 -1.453) 8.044 17.347 ( 0.000 -3.392 4.418) 5.570 17.349 ( 0.000 -3.332 2.926) 4.434 17.368 ( 0.000 -4.513 3.941) 5.991 17.372 ( 0.000 -5.190 6.024) 7.951 19.331 ( 0.000 7.343 2.104) 7.639 19.336 ( 0.000 7.132 1.919) 7.386 19.344 ( 0.000 7.786 2.652) 8.225 19.364 ( 0.000 7.078 3.636) 7.957 19.763 ( 0.000 18.324 -3.514) 18.658 19.765 ( 0.000 13.005 -4.360) 13.717 19.785 ( 0.000 11.903 -4.612) 12.765 20.249 ( 0.000 -2.963 -13.320) 13.646 20.514 ( 0.000 -1.227 -2.488) 2.774 20.537 ( 0.000 -3.306 -1.329) 3.563 20.563 ( 0.000 -2.390 -3.440) 4.189 20.649 ( 0.000 -6.015 -0.159) 6.017 20.719 ( 0.000 -1.007 3.954) 4.081 20.798 ( 0.000 -5.015 3.975) 6.399 20.814 ( 0.000 -5.744 3.700) 6.832 20.818 ( 0.000 -5.993 -1.739) 6.240 ======================= Grid point 37 (18/40) ======================= q-point: ( 0.33 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 3.672 14.811 -1.865) 15.373 0.992 ( -4.511 12.817 -4.732) 14.388 1.011 ( 2.966 12.839 -0.516) 13.187 1.102 ( -4.514 10.349 -1.407) 11.378 1.297 ( 1.380 5.856 -0.278) 6.023 1.327 ( -1.506 3.027 -1.535) 3.713 1.444 ( 2.954 -6.555 0.906) 7.246 1.471 ( 1.274 -5.060 -2.361) 5.727 1.595 ( 2.298 2.453 -3.864) 5.121 1.613 ( -0.164 0.484 -4.157) 4.188 1.640 ( 0.945 0.684 -3.380) 3.576 1.657 ( 0.082 -3.379 -0.468) 3.412 1.690 ( 1.039 -1.615 -2.174) 2.900 1.714 ( -0.039 0.187 -1.960) 1.970 1.750 ( -0.717 0.844 -2.948) 3.149 1.794 ( -3.221 0.993 -3.353) 4.755 1.816 ( -0.411 0.423 -2.565) 2.632 1.849 ( -2.998 2.250 -6.096) 7.156 1.913 ( 2.539 -1.910 -1.420) 3.480 1.946 ( 1.602 -1.413 -2.592) 3.358 1.962 ( -2.416 -1.898 -1.536) 3.435 1.975 ( -2.107 -1.120 -4.005) 4.662 2.021 ( -0.005 0.155 -1.838) 1.845 2.030 ( -0.568 1.431 -0.747) 1.711 2.050 ( -0.031 0.484 -4.054) 4.083 2.068 ( -1.132 -0.148 -4.114) 4.270 2.102 ( 0.820 -0.763 -0.079) 1.123 2.124 ( -0.882 -0.410 -1.566) 1.843 2.145 ( 0.617 2.083 -0.017) 2.173 2.165 ( -0.205 1.728 0.205) 1.752 2.169 ( 1.556 0.151 1.032) 1.874 2.193 ( -0.890 -2.176 1.868) 3.003 2.214 ( 0.627 1.959 -1.180) 2.371 2.231 ( -0.950 1.778 0.071) 2.017 2.246 ( 1.148 -0.081 -1.182) 1.650 2.262 ( -0.582 -0.824 -0.808) 1.292 2.305 ( 0.606 4.535 0.554) 4.608 2.316 ( -0.732 3.936 1.173) 4.171 2.363 ( 2.057 1.387 2.071) 3.232 2.394 ( -0.797 2.066 2.357) 3.234 2.417 ( 0.551 0.382 -1.053) 1.249 2.430 ( 2.432 0.531 -2.881) 3.807 2.448 ( -1.038 0.653 -4.586) 4.747 2.486 ( -1.862 -0.516 -1.432) 2.405 2.587 ( 4.164 0.278 4.709) 6.292 2.618 ( 1.592 -1.384 4.642) 5.099 2.659 ( -0.507 1.708 7.007) 7.230 2.691 ( -2.923 -2.539 3.424) 5.168 2.726 ( -0.678 0.024 2.794) 2.875 2.728 ( -1.086 0.015 2.410) 2.644 2.805 ( 3.312 2.952 8.878) 9.925 2.814 ( 2.160 -0.126 -0.074) 2.165 2.863 ( -3.329 -1.593 3.911) 5.377 2.892 ( -4.830 1.127 8.712) 10.025 3.037 ( 1.672 -2.624 1.102) 3.301 3.043 ( 1.439 -2.447 1.722) 3.320 3.272 ( 1.338 2.745 -0.889) 3.181 3.295 ( -0.689 3.102 -0.936) 3.313 3.299 ( 0.257 2.999 -0.116) 3.012 3.307 ( 0.002 1.116 -0.876) 1.419 3.344 ( 0.608 1.217 -1.365) 1.927 3.357 ( -0.598 2.916 -0.750) 3.070 3.401 ( 0.220 4.911 -0.675) 4.962 3.423 ( -1.509 1.132 -0.327) 1.915 3.462 ( 0.051 -1.714 2.212) 2.799 3.467 ( -0.705 -1.026 2.260) 2.580 3.635 ( 0.640 -5.258 -0.636) 5.334 3.645 ( 0.858 -1.149 -0.975) 1.734 3.667 ( 1.751 -5.239 -0.884) 5.594 3.708 ( -1.456 0.103 -1.571) 2.144 3.729 ( 2.274 -2.690 -1.690) 3.907 3.781 ( -3.160 -3.766 -2.619) 5.570 4.107 ( 1.214 1.222 1.964) 2.612 4.128 ( -0.877 0.384 2.797) 2.956 4.143 ( 0.236 -0.269 2.509) 2.535 4.151 ( -0.759 0.898 2.915) 3.143 4.308 ( 1.135 2.466 -0.190) 2.721 4.328 ( -1.003 1.798 0.262) 2.075 4.357 ( 0.458 -0.389 1.068) 1.225 4.363 ( -0.192 -0.894 0.225) 0.941 4.847 ( 0.943 18.357 -3.707) 18.751 4.875 ( -2.156 16.028 -3.997) 16.659 5.060 ( 4.313 7.356 -9.704) 12.918 5.127 ( -2.898 5.992 -10.268) 12.236 5.570 ( 0.038 0.691 0.294) 0.752 5.571 ( -0.047 0.643 0.202) 0.676 5.614 ( 0.219 -1.453 0.243) 1.490 5.618 ( -0.179 -1.622 0.448) 1.692 6.407 ( 0.217 1.156 1.105) 1.614 6.412 ( -0.312 0.864 1.525) 1.781 6.455 ( 0.536 -1.619 3.550) 3.938 6.464 ( -0.441 -2.429 4.125) 4.807 7.383 ( 0.178 1.212 0.967) 1.560 7.386 ( -0.180 1.172 1.033) 1.572 7.469 ( 0.111 -2.565 -0.244) 2.579 7.471 ( -0.103 -2.553 -0.284) 2.570 7.954 ( 0.696 10.418 -0.222) 10.443 7.968 ( -0.826 9.158 -0.241) 9.198 7.986 ( 0.315 8.009 0.033) 8.015 7.992 ( -0.294 7.728 0.205) 7.737 8.631 ( 0.467 -3.786 -0.870) 3.913 8.641 ( -0.657 -4.180 -0.930) 4.332 8.676 ( 0.605 -1.642 0.256) 1.769 8.687 ( -0.517 -2.705 -0.045) 2.754 8.706 ( 0.169 -7.614 -0.268) 7.621 8.709 ( -0.154 -6.790 -0.182) 6.794 8.741 ( 0.379 -5.259 0.607) 5.308 8.747 ( -0.182 -5.099 0.378) 5.116 9.641 ( 2.589 0.776 -0.105) 2.705 9.695 ( -3.207 -2.480 -1.146) 4.213 9.802 ( 1.580 -7.057 -1.344) 7.356 9.823 ( -0.832 -7.714 -1.445) 7.892 17.348 ( 0.118 -3.449 4.127) 5.380 17.350 ( 0.005 -3.406 3.304) 4.745 17.368 ( 0.026 -4.603 4.376) 6.351 17.370 ( -0.160 -4.955 5.496) 7.402 19.333 ( 0.312 7.460 2.173) 7.776 19.340 ( -0.266 7.616 2.385) 7.986 19.344 ( 0.577 7.160 2.496) 7.604 19.357 ( -0.741 7.081 3.223) 7.815 19.737 ( -0.072 15.160 -3.709) 15.608 19.751 ( -1.113 17.375 -3.525) 17.763 19.908 ( 10.375 8.692 -6.379) 14.963 20.116 ( -12.083 2.502 -9.807) 15.762 20.513 ( 0.329 -1.020 -2.352) 2.585 20.523 ( -0.666 -1.397 -1.973) 2.508 20.619 ( 2.827 -6.521 -2.829) 7.650 20.645 ( -0.597 -6.329 -0.724) 6.398 20.744 ( 2.715 -2.422 2.017) 4.160 20.791 ( -2.134 -5.141 0.594) 5.598 20.804 ( 0.715 -5.150 3.596) 6.321 20.817 ( -0.539 -5.635 2.023) 6.011 ======================= Grid point 39 (19/40) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 0.000 -5.546 -3.339) 6.474 1.115 ( 0.000 5.546 -3.339) 6.474 1.240 ( 0.000 -0.926 -5.547) 5.624 1.240 ( 0.000 0.926 -5.547) 5.624 1.285 ( 0.000 -2.712 3.065) 4.093 1.285 ( 0.000 2.712 3.065) 4.093 1.360 ( 0.000 -2.709 -1.899) 3.309 1.360 ( 0.000 2.709 -1.899) 3.309 1.604 ( 0.000 -0.431 -4.167) 4.190 1.604 ( 0.000 0.431 -4.167) 4.190 1.636 ( 0.000 -2.736 -0.568) 2.794 1.636 ( 0.000 2.736 -0.568) 2.794 1.690 ( 0.000 -1.527 -1.615) 2.222 1.690 ( 0.000 1.527 -1.615) 2.222 1.783 ( 0.000 -1.963 -0.363) 1.996 1.783 ( 0.000 1.963 -0.363) 1.996 1.827 ( 0.000 -1.705 -2.314) 2.875 1.827 ( 0.000 1.705 -2.314) 2.875 1.932 ( 0.000 -0.823 -9.319) 9.356 1.932 ( 0.000 0.823 -9.319) 9.356 1.985 ( 0.000 -2.787 -3.763) 4.683 1.985 ( 0.000 2.787 -3.763) 4.683 2.022 ( 0.000 -1.679 -2.752) 3.224 2.022 ( 0.000 1.679 -2.752) 3.224 2.072 ( 0.000 -1.159 -2.042) 2.348 2.072 ( 0.000 1.159 -2.042) 2.348 2.077 ( 0.000 -2.029 -2.214) 3.003 2.077 ( 0.000 2.029 -2.214) 3.003 2.165 ( 0.000 -0.406 2.399) 2.434 2.165 ( 0.000 0.406 2.399) 2.434 2.178 ( 0.000 -2.257 -3.275) 3.978 2.178 ( 0.000 2.257 -3.275) 3.978 2.221 ( 0.000 -1.916 1.187) 2.254 2.221 ( 0.000 1.916 1.187) 2.254 2.261 ( 0.000 -0.550 -1.213) 1.332 2.261 ( 0.000 0.550 -1.213) 1.332 2.361 ( 0.000 -0.092 2.753) 2.755 2.361 ( 0.000 0.092 2.753) 2.755 2.404 ( 0.000 -1.065 -3.412) 3.574 2.404 ( 0.000 1.065 -3.412) 3.574 2.426 ( 0.000 -3.656 2.879) 4.654 2.426 ( 0.000 3.656 2.879) 4.654 2.512 ( 0.000 -0.778 -0.847) 1.151 2.512 ( 0.000 0.778 -0.847) 1.151 2.549 ( 0.000 -1.972 6.011) 6.326 2.549 ( 0.000 1.972 6.011) 6.326 2.693 ( 0.000 -1.626 3.276) 3.657 2.693 ( 0.000 1.626 3.276) 3.657 2.761 ( 0.000 -0.831 3.519) 3.616 2.761 ( 0.000 0.831 3.519) 3.616 2.773 ( 0.000 -1.588 5.317) 5.549 2.773 ( 0.000 1.588 5.317) 5.549 2.936 ( 0.000 -4.842 1.364) 5.030 2.936 ( 0.000 4.842 1.364) 5.030 2.972 ( 0.000 -1.935 6.432) 6.717 2.972 ( 0.000 1.935 6.432) 6.717 3.295 ( 0.000 -1.211 -1.279) 1.761 3.295 ( 0.000 1.211 -1.279) 1.761 3.330 ( 0.000 -0.167 -1.107) 1.120 3.330 ( 0.000 0.167 -1.107) 1.120 3.386 ( 0.000 -2.657 1.048) 2.856 3.386 ( 0.000 2.657 1.048) 2.856 3.411 ( 0.000 -1.268 1.364) 1.862 3.411 ( 0.000 1.268 1.364) 1.862 3.526 ( 0.000 -4.712 -0.280) 4.720 3.526 ( 0.000 4.712 -0.280) 4.720 3.547 ( 0.000 -6.634 -2.637) 7.139 3.547 ( 0.000 6.634 -2.637) 7.139 3.642 ( 0.000 -2.544 0.574) 2.608 3.642 ( 0.000 2.544 0.574) 2.608 3.751 ( 0.000 -2.300 -2.654) 3.512 3.751 ( 0.000 2.300 -2.654) 3.512 4.116 ( 0.000 -1.164 1.245) 1.704 4.116 ( 0.000 1.164 1.245) 1.704 4.153 ( 0.000 -1.281 3.073) 3.329 4.153 ( 0.000 1.281 3.073) 3.329 4.335 ( 0.000 -1.137 0.012) 1.137 4.335 ( 0.000 1.137 0.012) 1.137 4.359 ( 0.000 -0.073 1.063) 1.065 4.359 ( 0.000 0.073 1.063) 1.065 5.071 ( 0.000 -2.762 -5.307) 5.983 5.071 ( 0.000 2.762 -5.307) 5.983 5.121 ( 0.000 -8.911 -6.360) 10.948 5.121 ( 0.000 8.911 -6.360) 10.948 5.587 ( 0.000 -0.938 0.154) 0.951 5.587 ( 0.000 0.938 0.154) 0.951 5.590 ( 0.000 -1.112 0.241) 1.138 5.590 ( 0.000 1.112 0.241) 1.138 6.426 ( 0.000 -0.150 1.926) 1.932 6.426 ( 0.000 0.150 1.926) 1.932 6.434 ( 0.000 -0.444 2.315) 2.357 6.434 ( 0.000 0.444 2.315) 2.357 7.417 ( 0.000 -2.498 0.475) 2.543 7.417 ( 0.000 2.498 0.475) 2.543 7.422 ( 0.000 -2.404 0.368) 2.432 7.422 ( 0.000 2.404 0.368) 2.432 8.074 ( 0.000 -0.315 0.242) 0.397 8.074 ( 0.000 0.315 0.242) 0.397 8.078 ( 0.000 -0.765 0.376) 0.852 8.078 ( 0.000 0.765 0.376) 0.852 8.581 ( 0.000 -1.542 -2.144) 2.641 8.581 ( 0.000 1.542 -2.144) 2.641 8.591 ( 0.000 -0.329 -2.373) 2.396 8.591 ( 0.000 0.329 -2.373) 2.396 8.692 ( 0.000 -0.227 1.425) 1.443 8.692 ( 0.000 0.227 1.425) 1.443 8.695 ( 0.000 -0.944 1.432) 1.715 8.695 ( 0.000 0.944 1.432) 1.715 9.695 ( 0.000 -5.848 -0.684) 5.887 9.695 ( 0.000 5.848 -0.684) 5.887 9.703 ( 0.000 -1.356 -0.942) 1.651 9.703 ( 0.000 1.356 -0.942) 1.651 17.318 ( 0.000 -0.173 3.143) 3.148 17.318 ( 0.000 0.173 3.143) 3.148 17.321 ( 0.000 -0.060 3.387) 3.388 17.321 ( 0.000 0.060 3.387) 3.388 19.406 ( 0.000 -0.164 2.181) 2.187 19.406 ( 0.000 0.164 2.181) 2.187 19.429 ( 0.000 -0.622 3.360) 3.417 19.429 ( 0.000 0.622 3.360) 3.417 19.905 ( 0.000 -0.386 -5.073) 5.088 19.905 ( 0.000 0.386 -5.073) 5.088 20.079 ( 0.000 -14.057 -6.659) 15.554 20.079 ( 0.000 14.057 -6.659) 15.554 20.514 ( 0.000 -1.806 -3.547) 3.980 20.514 ( 0.000 1.806 -3.547) 3.980 20.543 ( 0.000 -3.917 -2.511) 4.653 20.543 ( 0.000 3.917 -2.511) 4.653 20.731 ( 0.000 -2.093 3.914) 4.439 20.731 ( 0.000 2.093 3.914) 4.439 20.756 ( 0.000 -0.058 2.863) 2.864 20.756 ( 0.000 0.058 2.863) 2.864 ======================= Grid point 41 (20/40) ======================= q-point: ( 0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 2.864 -6.496 -4.307) 8.304 1.142 ( 2.864 6.496 -4.307) 8.304 1.202 ( -3.523 -5.897 -5.508) 8.805 1.202 ( -3.523 5.897 -5.508) 8.805 1.308 ( 2.310 -4.140 2.750) 5.480 1.308 ( 2.310 4.140 2.750) 5.480 1.348 ( -1.696 -4.526 0.466) 4.856 1.348 ( -1.696 4.526 0.466) 4.856 1.616 ( 1.177 -0.860 -3.461) 3.755 1.616 ( 1.177 0.860 -3.461) 3.755 1.633 ( -0.503 -1.140 -1.797) 2.187 1.633 ( -0.503 1.140 -1.797) 2.187 1.709 ( 2.291 -2.581 -1.502) 3.764 1.709 ( 2.291 2.581 -1.502) 3.764 1.764 ( -3.000 -1.731 -0.679) 3.529 1.764 ( -3.000 1.731 -0.679) 3.529 1.844 ( 2.795 -1.721 -4.507) 5.576 1.844 ( 2.795 1.721 -4.507) 5.576 1.902 ( -3.003 -1.428 -7.700) 8.387 1.902 ( -3.003 1.428 -7.700) 8.387 1.988 ( 0.496 -1.713 -3.363) 3.806 1.988 ( 0.496 1.713 -3.363) 3.806 2.008 ( -1.615 -1.757 -2.431) 3.407 2.008 ( -1.615 1.757 -2.431) 3.407 2.067 ( 0.027 -0.572 -2.530) 2.594 2.067 ( 0.027 0.572 -2.530) 2.594 2.071 ( -0.222 -2.033 -1.988) 2.852 2.071 ( -0.222 2.033 -1.988) 2.852 2.171 ( 1.091 -0.123 1.270) 1.679 2.171 ( 1.091 0.123 1.270) 1.679 2.190 ( -0.479 -0.787 0.378) 0.996 2.190 ( -0.479 0.787 0.378) 0.996 2.228 ( 1.180 -0.931 -1.407) 2.059 2.228 ( 1.180 0.931 -1.407) 2.059 2.250 ( -1.081 -1.142 -1.806) 2.395 2.250 ( -1.081 1.142 -1.806) 2.395 2.380 ( 1.886 -1.333 3.192) 3.940 2.380 ( 1.886 1.333 3.192) 3.940 2.410 ( -0.928 -1.196 1.901) 2.430 2.410 ( -0.928 1.196 1.901) 2.430 2.430 ( 1.807 -3.453 -2.145) 4.448 2.430 ( 1.807 3.453 -2.145) 4.448 2.477 ( -3.009 -2.205 -2.359) 4.414 2.477 ( -3.009 2.205 -2.359) 4.414 2.589 ( 3.840 -0.281 5.681) 6.863 2.589 ( 3.840 0.281 5.681) 6.863 2.660 ( -3.577 -0.854 5.066) 6.260 2.660 ( -3.577 0.854 5.066) 6.260 2.761 ( 0.758 -2.268 4.517) 5.111 2.761 ( 0.758 2.268 4.517) 5.111 2.776 ( -0.513 -2.465 5.753) 6.280 2.776 ( -0.513 2.465 5.753) 6.280 2.950 ( 1.382 -6.447 1.793) 6.833 2.950 ( 1.382 6.447 1.793) 6.833 2.970 ( -0.527 -4.960 4.064) 6.434 2.970 ( -0.527 4.960 4.064) 6.434 3.305 ( 0.958 -0.844 -1.371) 1.874 3.305 ( 0.958 0.844 -1.371) 1.874 3.322 ( -0.827 -0.116 -1.298) 1.543 3.322 ( -0.827 0.116 -1.298) 1.543 3.391 ( 0.598 -2.385 1.180) 2.727 3.391 ( 0.598 2.385 1.180) 2.727 3.404 ( -0.709 -1.584 1.290) 2.162 3.404 ( -0.709 1.584 1.290) 2.162 3.525 ( 0.036 -5.515 -0.313) 5.524 3.525 ( 0.036 5.515 -0.313) 5.524 3.533 ( -0.954 -6.633 -1.095) 6.790 3.533 ( -0.954 6.633 -1.095) 6.790 3.676 ( 3.041 -2.429 -0.988) 4.016 3.676 ( 3.041 2.429 -0.988) 4.016 3.728 ( -2.482 -1.921 -2.259) 3.867 3.728 ( -2.482 1.921 -2.259) 3.867 4.125 ( 0.922 -1.070 1.663) 2.182 4.125 ( 0.922 1.070 1.663) 2.182 4.143 ( -0.964 -1.103 2.557) 2.947 4.143 ( -0.964 1.103 2.557) 2.947 4.342 ( 0.707 -1.006 0.343) 1.277 4.342 ( 0.707 1.006 0.343) 1.277 4.354 ( -0.544 -0.580 0.853) 1.166 4.354 ( -0.544 0.580 0.853) 1.166 5.084 ( 1.314 -5.147 -5.589) 7.710 5.084 ( 1.314 5.147 -5.589) 7.710 5.109 ( -1.239 -7.896 -6.114) 10.063 5.109 ( -1.239 7.896 -6.114) 10.063 5.588 ( 0.066 -0.992 0.175) 1.009 5.588 ( 0.066 0.992 0.175) 1.009 5.589 ( -0.063 -1.078 0.219) 1.102 5.589 ( -0.063 1.078 0.219) 1.102 6.428 ( 0.193 -0.276 2.024) 2.052 6.428 ( 0.193 0.276 2.024) 2.052 6.432 ( -0.191 -0.404 2.218) 2.263 6.432 ( -0.191 0.404 2.218) 2.263 7.418 ( 0.119 -2.472 0.449) 2.515 7.418 ( 0.119 2.472 0.449) 2.515 7.421 ( -0.114 -2.425 0.396) 2.460 7.421 ( -0.114 2.425 0.396) 2.460 8.075 ( 0.113 -0.425 0.276) 0.519 8.075 ( 0.113 0.425 0.276) 0.519 8.077 ( -0.113 -0.651 0.343) 0.744 8.077 ( -0.113 0.651 0.343) 0.744 8.583 ( 0.251 -1.411 -2.200) 2.626 8.583 ( 0.251 1.411 -2.200) 2.626 8.588 ( -0.268 -0.929 -2.314) 2.508 8.588 ( -0.268 0.929 -2.314) 2.508 8.693 ( 0.088 -0.532 1.427) 1.526 8.693 ( 0.088 0.532 1.427) 1.526 8.695 ( -0.075 -0.837 1.431) 1.660 8.695 ( -0.075 0.837 1.431) 1.660 9.697 ( 0.209 -5.043 -0.752) 5.103 9.697 ( 0.209 5.043 -0.752) 5.103 9.701 ( -0.194 -3.046 -0.881) 3.176 9.701 ( -0.194 3.046 -0.881) 3.176 17.319 ( 0.082 -0.144 3.203) 3.207 17.319 ( 0.082 0.144 3.203) 3.207 17.321 ( -0.085 -0.087 3.325) 3.327 17.321 ( -0.085 0.087 3.325) 3.327 19.412 ( 0.552 -0.297 2.474) 2.552 19.412 ( 0.552 0.297 2.474) 2.552 19.423 ( -0.619 -0.509 3.061) 3.164 19.423 ( -0.619 0.509 3.061) 3.164 19.946 ( 4.365 -5.283 -5.441) 8.751 19.946 ( 4.365 5.283 -5.441) 8.751 20.033 ( -4.695 -10.943 -6.227) 13.438 20.033 ( -4.695 10.943 -6.227) 13.438 20.524 ( 0.903 -2.822 -3.263) 4.407 20.524 ( 0.903 2.822 -3.263) 4.407 20.538 ( -0.581 -3.727 -2.739) 4.661 20.538 ( -0.581 3.727 -2.739) 4.661 20.738 ( 0.641 -1.754 3.606) 4.060 20.738 ( 0.641 1.754 3.606) 4.060 20.750 ( -0.613 -0.993 3.082) 3.295 20.750 ( -0.613 0.993 3.082) 3.295 ======================= Grid point 54 (21/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.207 ( 0.000 0.000 -3.483) 3.483 0.481 ( 0.000 0.000 -15.872) 15.872 0.706 ( 0.000 0.000 16.195) 16.195 0.774 ( 0.000 0.000 4.817) 4.817 0.806 ( 0.000 0.000 11.360) 11.360 0.827 ( 0.000 0.000 12.766) 12.766 1.114 ( 0.000 0.000 -0.755) 0.755 1.245 ( 0.000 0.000 2.546) 2.546 1.276 ( 0.000 0.000 -5.462) 5.462 1.336 ( 0.000 0.000 -7.630) 7.630 1.372 ( 0.000 0.000 0.813) 0.813 1.430 ( 0.000 0.000 -4.551) 4.551 1.460 ( 0.000 0.000 -0.213) 0.213 1.578 ( 0.000 0.000 7.803) 7.803 1.640 ( 0.000 0.000 9.018) 9.018 1.745 ( 0.000 0.000 -5.628) 5.628 1.771 ( 0.000 0.000 -7.278) 7.278 1.780 ( 0.000 0.000 -5.682) 5.682 1.817 ( 0.000 0.000 0.070) 0.070 1.938 ( 0.000 0.000 -0.268) 0.268 1.950 ( 0.000 0.000 2.462) 2.462 1.963 ( 0.000 0.000 -2.918) 2.918 1.978 ( 0.000 0.000 1.898) 1.898 2.009 ( 0.000 0.000 -0.571) 0.571 2.021 ( 0.000 0.000 -1.786) 1.786 2.024 ( 0.000 0.000 -0.332) 0.332 2.082 ( 0.000 0.000 3.361) 3.361 2.108 ( 0.000 0.000 3.108) 3.108 2.125 ( 0.000 0.000 -3.473) 3.473 2.133 ( 0.000 0.000 0.886) 0.886 2.221 ( 0.000 0.000 -1.098) 1.098 2.229 ( 0.000 0.000 -1.627) 1.627 2.235 ( 0.000 0.000 -0.924) 0.924 2.254 ( 0.000 0.000 -2.126) 2.126 2.278 ( 0.000 0.000 -2.288) 2.288 2.301 ( 0.000 0.000 -4.583) 4.583 2.378 ( 0.000 0.000 0.353) 0.353 2.402 ( 0.000 0.000 -0.229) 0.229 2.404 ( 0.000 0.000 -0.197) 0.197 2.439 ( 0.000 0.000 -2.943) 2.943 2.517 ( 0.000 0.000 0.354) 0.354 2.560 ( 0.000 0.000 -0.569) 0.569 2.562 ( 0.000 0.000 0.008) 0.008 2.578 ( 0.000 0.000 -3.869) 3.869 2.673 ( 0.000 0.000 2.638) 2.638 2.677 ( 0.000 0.000 5.013) 5.013 2.733 ( 0.000 0.000 1.202) 1.202 2.773 ( 0.000 0.000 -1.654) 1.654 2.787 ( 0.000 0.000 -1.604) 1.604 2.788 ( 0.000 0.000 -1.510) 1.510 2.856 ( 0.000 0.000 -1.129) 1.129 2.892 ( 0.000 0.000 -1.758) 1.758 2.899 ( 0.000 0.000 2.322) 2.322 2.903 ( 0.000 0.000 2.781) 2.781 2.992 ( 0.000 0.000 3.902) 3.902 3.015 ( 0.000 0.000 0.032) 0.032 3.077 ( 0.000 0.000 1.469) 1.469 3.088 ( 0.000 0.000 -0.010) 0.010 3.122 ( 0.000 0.000 4.383) 4.383 3.155 ( 0.000 0.000 -4.449) 4.449 3.207 ( 0.000 0.000 2.319) 2.319 3.284 ( 0.000 0.000 0.027) 0.027 3.337 ( 0.000 0.000 -0.517) 0.517 3.357 ( 0.000 0.000 -7.030) 7.030 3.606 ( 0.000 0.000 1.204) 1.204 3.639 ( 0.000 0.000 -0.531) 0.531 3.653 ( 0.000 0.000 -1.847) 1.847 3.655 ( 0.000 0.000 5.762) 5.762 3.668 ( 0.000 0.000 -2.763) 2.763 3.692 ( 0.000 0.000 -2.089) 2.089 3.697 ( 0.000 0.000 -2.498) 2.498 3.723 ( 0.000 0.000 8.625) 8.625 3.765 ( 0.000 0.000 -1.568) 1.568 3.800 ( 0.000 0.000 -2.730) 2.730 3.850 ( 0.000 0.000 -3.086) 3.086 4.054 ( 0.000 0.000 2.212) 2.212 4.074 ( 0.000 0.000 1.148) 1.148 4.091 ( 0.000 0.000 1.688) 1.688 4.094 ( 0.000 0.000 1.560) 1.560 4.142 ( 0.000 0.000 -10.735) 10.735 4.393 ( 0.000 0.000 -0.068) 0.068 4.459 ( 0.000 0.000 -1.828) 1.828 4.599 ( 0.000 0.000 5.348) 5.348 4.674 ( 0.000 0.000 1.374) 1.374 5.577 ( 0.000 0.000 1.275) 1.275 5.584 ( 0.000 0.000 0.985) 0.985 5.640 ( 0.000 0.000 -0.407) 0.407 5.645 ( 0.000 0.000 -0.641) 0.641 6.364 ( 0.000 0.000 0.582) 0.582 6.408 ( 0.000 0.000 -0.636) 0.636 6.632 ( 0.000 0.000 3.249) 3.249 6.804 ( 0.000 0.000 -8.515) 8.515 7.444 ( 0.000 0.000 4.184) 4.184 7.459 ( 0.000 0.000 -0.028) 0.028 7.462 ( 0.000 0.000 -0.134) 0.134 7.475 ( 0.000 0.000 0.174) 0.174 7.476 ( 0.000 0.000 0.093) 0.093 7.555 ( 0.000 0.000 3.950) 3.950 7.644 ( 0.000 0.000 -5.082) 5.082 7.692 ( 0.000 0.000 -3.330) 3.330 8.731 ( 0.000 0.000 1.889) 1.889 8.757 ( 0.000 0.000 3.318) 3.318 8.767 ( 0.000 0.000 0.677) 0.677 8.807 ( 0.000 0.000 2.622) 2.622 8.997 ( 0.000 0.000 -1.106) 1.106 9.055 ( 0.000 0.000 1.643) 1.643 9.063 ( 0.000 0.000 -0.932) 0.932 9.159 ( 0.000 0.000 -1.638) 1.638 9.691 ( 0.000 0.000 3.658) 3.658 9.910 ( 0.000 0.000 -9.570) 9.570 10.066 ( 0.000 0.000 -1.299) 1.299 10.090 ( 0.000 0.000 -2.195) 2.195 17.762 ( 0.000 0.000 8.396) 8.396 17.872 ( 0.000 0.000 6.329) 6.329 18.055 ( 0.000 0.000 16.968) 16.968 18.742 ( 0.000 0.000 -15.642) 15.642 18.885 ( 0.000 0.000 -0.057) 0.057 18.890 ( 0.000 0.000 -0.251) 0.251 18.917 ( 0.000 0.000 0.464) 0.464 18.921 ( 0.000 0.000 0.266) 0.266 18.977 ( 0.000 0.000 0.413) 0.413 18.978 ( 0.000 0.000 0.297) 0.297 19.023 ( 0.000 0.000 -0.580) 0.580 19.026 ( 0.000 0.000 -0.668) 0.668 20.551 ( 0.000 0.000 -0.838) 0.838 20.556 ( 0.000 0.000 -0.860) 0.860 20.647 ( 0.000 0.000 0.937) 0.937 20.855 ( 0.000 0.000 -7.381) 7.381 20.923 ( 0.000 0.000 4.342) 4.342 20.950 ( 0.000 0.000 3.599) 3.599 21.103 ( 0.000 0.000 -1.388) 1.388 21.142 ( 0.000 0.000 -3.175) 3.175 ======================= Grid point 55 (22/40) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.208 ( 3.526 0.000 -3.033) 4.650 0.354 ( -10.815 0.000 -9.304) 14.266 0.734 ( 2.958 0.000 15.362) 15.645 0.794 ( -3.301 0.000 13.675) 14.067 0.835 ( 4.011 0.000 0.050) 4.011 0.853 ( 2.393 0.000 1.990) 3.113 1.173 ( 7.275 0.000 4.474) 8.541 1.258 ( 1.136 0.000 0.311) 1.178 1.273 ( -0.468 0.000 -3.739) 3.769 1.317 ( -5.596 0.000 0.266) 5.602 1.407 ( 5.017 0.000 -1.670) 5.288 1.435 ( 0.648 0.000 -3.353) 3.415 1.450 ( -0.926 0.000 -1.079) 1.422 1.519 ( -7.947 0.000 0.625) 7.971 1.580 ( 1.641 0.000 7.521) 7.698 1.675 ( -8.762 0.000 4.500) 9.850 1.774 ( 0.227 0.000 -6.851) 6.854 1.778 ( -0.201 0.000 -6.053) 6.057 1.830 ( 5.231 0.000 -4.754) 7.069 1.909 ( -3.761 0.000 -5.457) 6.627 1.958 ( 0.796 0.000 2.305) 2.438 1.972 ( -0.673 0.000 2.053) 2.161 2.007 ( 0.145 0.000 -0.262) 0.299 2.017 ( -0.735 0.000 -0.111) 0.743 2.038 ( 3.971 0.000 -0.234) 3.978 2.064 ( 1.737 0.000 0.339) 1.770 2.093 ( 1.041 0.000 2.900) 3.081 2.107 ( -0.322 0.000 2.796) 2.814 2.111 ( -0.388 0.000 -0.764) 0.857 2.125 ( -0.946 0.000 -1.195) 1.524 2.228 ( 0.974 0.000 -2.543) 2.723 2.230 ( 0.227 0.000 -1.462) 1.479 2.241 ( -1.014 0.000 -1.558) 1.859 2.251 ( -1.127 0.000 -0.879) 1.430 2.265 ( 2.206 0.000 -2.207) 3.121 2.302 ( -0.922 0.000 -4.062) 4.165 2.399 ( 1.902 0.000 -0.779) 2.055 2.427 ( 2.512 0.000 -0.208) 2.520 2.428 ( -1.220 0.000 -2.315) 2.617 2.441 ( 3.067 0.000 -0.490) 3.106 2.495 ( -0.793 0.000 -1.566) 1.756 2.554 ( -3.674 0.000 -3.901) 5.359 2.559 ( -0.062 0.000 -0.315) 0.321 2.560 ( -0.136 0.000 -0.266) 0.299 2.674 ( 0.012 0.000 4.025) 4.025 2.680 ( -0.183 0.000 2.559) 2.566 2.731 ( 0.268 0.000 4.825) 4.832 2.754 ( -1.166 0.000 0.450) 1.250 2.770 ( 0.410 0.000 -2.172) 2.211 2.794 ( -1.184 0.000 -2.419) 2.694 2.862 ( 0.991 0.000 -0.379) 1.061 2.886 ( -1.131 0.000 -0.838) 1.407 2.900 ( 0.133 0.000 2.423) 2.427 2.902 ( -0.083 0.000 2.654) 2.655 2.991 ( 0.312 0.000 2.303) 2.324 3.004 ( -0.988 0.000 0.166) 1.001 3.079 ( 0.293 0.000 1.115) 1.152 3.085 ( -0.304 0.000 0.375) 0.483 3.122 ( 1.628 0.000 2.031) 2.603 3.168 ( -2.825 0.000 1.635) 3.265 3.222 ( 4.187 0.000 -1.837) 4.572 3.275 ( -1.452 0.000 -1.436) 2.042 3.326 ( -0.312 0.000 -0.698) 0.765 3.340 ( -1.540 0.000 -4.358) 4.622 3.614 ( 0.817 0.000 0.655) 1.047 3.631 ( -0.947 0.000 -0.374) 1.018 3.654 ( 0.708 0.000 -1.336) 1.512 3.671 ( -0.879 0.000 -2.079) 2.257 3.672 ( 1.772 0.000 6.582) 6.816 3.686 ( 0.544 0.000 -2.294) 2.358 3.697 ( -0.397 0.000 -2.972) 2.998 3.706 ( -1.774 0.000 7.976) 8.171 3.774 ( 0.921 0.000 -1.930) 2.139 3.791 ( -0.891 0.000 -2.493) 2.648 3.941 ( 8.505 0.000 -6.762) 10.865 4.062 ( 0.839 0.000 2.143) 2.301 4.078 ( -0.365 0.000 1.515) 1.558 4.082 ( -6.489 0.000 -10.265) 12.144 4.083 ( 0.078 0.000 1.601) 1.603 4.092 ( -0.425 0.000 1.322) 1.389 4.407 ( 1.568 0.000 0.567) 1.668 4.440 ( -1.867 0.000 -0.295) 1.890 4.622 ( 2.154 0.000 3.452) 4.069 4.658 ( -1.677 0.000 1.777) 2.443 5.579 ( 0.164 0.000 1.208) 1.220 5.582 ( -0.177 0.000 1.064) 1.079 5.642 ( 0.139 0.000 -0.472) 0.493 5.644 ( -0.126 0.000 -0.589) 0.602 6.373 ( 0.947 0.000 0.440) 1.044 6.394 ( -1.302 0.000 -0.080) 1.304 6.676 ( 4.461 0.000 0.724) 4.520 6.761 ( -4.432 0.000 -5.064) 6.730 7.460 ( 0.093 0.000 0.035) 0.100 7.460 ( 1.884 0.000 4.637) 5.006 7.461 ( -0.067 0.000 -0.102) 0.122 7.475 ( 0.043 0.000 0.148) 0.155 7.476 ( -0.037 0.000 0.109) 0.115 7.512 ( -3.729 0.000 5.023) 6.256 7.656 ( 1.223 0.000 -4.770) 4.924 7.680 ( -1.260 0.000 -3.910) 4.108 8.738 ( 0.825 0.000 2.445) 2.580 8.752 ( -0.584 0.000 3.099) 3.154 8.785 ( 1.339 0.000 1.020) 1.683 8.802 ( -0.585 0.000 2.086) 2.167 9.005 ( 0.878 0.000 -0.715) 1.132 9.026 ( -1.444 0.000 0.285) 1.472 9.107 ( 2.809 0.000 -1.213) 3.060 9.146 ( -1.485 0.000 -1.733) 2.282 9.750 ( 5.930 0.000 -0.470) 5.948 9.859 ( -5.417 0.000 -6.897) 8.770 10.074 ( 0.735 0.000 -1.856) 1.997 10.086 ( -0.495 0.000 -2.167) 2.223 17.788 ( 2.779 0.000 9.125) 9.539 17.844 ( -2.951 0.000 9.243) 9.703 18.187 ( 14.695 0.000 9.771) 17.648 18.520 ( -20.610 0.000 -4.030) 21.001 18.886 ( 0.107 0.000 -0.093) 0.142 18.888 ( -0.117 0.000 -0.188) 0.222 18.918 ( 0.113 0.000 0.397) 0.413 18.920 ( -0.107 0.000 0.301) 0.319 18.977 ( 0.018 0.000 0.388) 0.389 18.978 ( -0.016 0.000 0.335) 0.335 19.024 ( 0.098 0.000 -0.606) 0.613 19.026 ( -0.096 0.000 -0.649) 0.656 20.556 ( 2.005 0.000 0.591) 2.091 20.594 ( -1.244 0.000 1.228) 1.748 20.702 ( 7.596 0.000 -6.601) 10.063 20.818 ( -4.509 0.000 -8.686) 9.787 20.929 ( 0.667 0.000 4.754) 4.801 20.942 ( -0.733 0.000 4.340) 4.402 21.113 ( 1.003 0.000 -1.877) 2.128 21.132 ( -1.016 0.000 -2.794) 2.973 ======================= Grid point 57 (23/40) ======================= q-point: ( 0.00 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 0.000 13.197 -0.881) 13.226 0.553 ( 0.000 7.577 -13.294) 15.302 0.646 ( 0.000 -0.012 11.367) 11.367 0.745 ( 0.000 1.425 2.703) 3.056 1.042 ( 0.000 16.423 5.694) 17.382 1.058 ( 0.000 16.759 7.038) 18.177 1.108 ( 0.000 0.928 -0.615) 1.113 1.261 ( 0.000 1.125 4.830) 4.959 1.361 ( 0.000 1.457 -1.042) 1.791 1.371 ( 0.000 6.823 -9.096) 11.371 1.404 ( 0.000 5.555 -7.262) 9.143 1.523 ( 0.000 7.459 -1.304) 7.573 1.532 ( 0.000 3.103 3.644) 4.786 1.595 ( 0.000 6.564 1.666) 6.772 1.689 ( 0.000 5.863 3.783) 6.978 1.746 ( 0.000 -0.258 -1.932) 1.949 1.826 ( 0.000 2.461 -0.655) 2.546 1.836 ( 0.000 1.767 -3.085) 3.555 1.842 ( 0.000 3.726 -5.799) 6.893 1.909 ( 0.000 -3.353 -0.436) 3.381 1.930 ( 0.000 -2.772 -0.050) 2.773 1.932 ( 0.000 1.075 -3.712) 3.865 1.979 ( 0.000 1.339 3.047) 3.328 1.990 ( 0.000 -1.092 -0.069) 1.094 2.028 ( 0.000 0.466 -1.103) 1.197 2.050 ( 0.000 2.051 0.203) 2.061 2.091 ( 0.000 -0.188 -0.462) 0.499 2.116 ( 0.000 0.507 1.448) 1.534 2.121 ( 0.000 1.375 2.962) 3.266 2.137 ( 0.000 0.584 0.824) 1.010 2.171 ( 0.000 -3.784 0.621) 3.835 2.184 ( 0.000 -3.287 -0.844) 3.394 2.228 ( 0.000 -3.923 0.362) 3.939 2.230 ( 0.000 -2.823 -2.769) 3.954 2.254 ( 0.000 -2.751 -1.751) 3.261 2.264 ( 0.000 0.605 -2.684) 2.751 2.302 ( 0.000 -4.702 -0.962) 4.800 2.351 ( 0.000 -4.938 -1.606) 5.193 2.390 ( 0.000 -1.856 -2.852) 3.403 2.392 ( 0.000 -5.715 -3.440) 6.671 2.519 ( 0.000 -1.057 1.227) 1.620 2.569 ( 0.000 1.341 -2.823) 3.125 2.605 ( 0.000 3.408 0.524) 3.448 2.609 ( 0.000 1.810 0.621) 1.914 2.656 ( 0.000 -2.282 2.029) 3.054 2.669 ( 0.000 -6.406 2.074) 6.734 2.684 ( 0.000 -2.452 1.365) 2.807 2.693 ( 0.000 -7.453 1.767) 7.659 2.740 ( 0.000 -1.014 2.190) 2.413 2.776 ( 0.000 -0.683 0.012) 0.684 2.805 ( 0.000 0.625 -2.720) 2.790 2.825 ( 0.000 2.230 0.573) 2.302 2.987 ( 0.000 2.942 -0.117) 2.944 3.032 ( 0.000 4.031 0.155) 4.034 3.069 ( 0.000 6.022 2.212) 6.416 3.074 ( 0.000 -0.159 4.172) 4.175 3.089 ( 0.000 7.136 -0.632) 7.164 3.108 ( 0.000 2.106 1.089) 2.371 3.155 ( 0.000 3.268 1.962) 3.811 3.164 ( 0.000 1.183 -3.434) 3.632 3.199 ( 0.000 0.519 3.387) 3.426 3.290 ( 0.000 0.691 0.122) 0.702 3.325 ( 0.000 -0.535 0.162) 0.559 3.350 ( 0.000 -0.352 -6.223) 6.233 3.628 ( 0.000 1.361 0.482) 1.444 3.631 ( 0.000 -2.191 4.974) 5.435 3.659 ( 0.000 -1.106 1.363) 1.756 3.682 ( 0.000 1.746 -1.600) 2.368 3.697 ( 0.000 -1.910 4.964) 5.319 3.702 ( 0.000 0.388 -2.076) 2.112 3.777 ( 0.000 -1.170 -2.107) 2.410 3.840 ( 0.000 10.510 -2.665) 10.843 3.862 ( 0.000 15.508 -1.591) 15.589 3.925 ( 0.000 13.043 -3.162) 13.421 3.946 ( 0.000 13.466 -1.571) 13.557 4.011 ( 0.000 -0.863 -1.915) 2.101 4.132 ( 0.000 5.936 0.850) 5.997 4.137 ( 0.000 3.922 2.005) 4.405 4.147 ( 0.000 9.747 -1.560) 9.871 4.280 ( 0.000 6.554 -2.403) 6.981 4.389 ( 0.000 3.437 -5.879) 6.810 4.433 ( 0.000 -2.091 -2.291) 3.102 4.549 ( 0.000 -4.854 4.835) 6.851 4.630 ( 0.000 -4.187 0.668) 4.240 5.576 ( 0.000 -0.112 1.095) 1.100 5.580 ( 0.000 -0.298 0.871) 0.921 5.642 ( 0.000 0.068 -0.661) 0.665 5.642 ( 0.000 -0.367 -0.649) 0.746 6.371 ( 0.000 0.752 0.575) 0.946 6.411 ( 0.000 0.372 -0.539) 0.655 6.610 ( 0.000 -2.143 3.253) 3.896 6.746 ( 0.000 -5.476 -5.241) 7.580 7.416 ( 0.000 -1.033 2.533) 2.736 7.449 ( 0.000 -1.533 2.327) 2.786 7.476 ( 0.000 1.157 -0.500) 1.261 7.490 ( 0.000 1.011 -0.282) 1.050 7.556 ( 0.000 7.397 1.223) 7.498 7.630 ( 0.000 6.936 1.608) 7.120 7.676 ( 0.000 3.800 -3.996) 5.514 7.721 ( 0.000 3.491 -2.598) 4.351 8.721 ( 0.000 -0.903 1.936) 2.136 8.743 ( 0.000 -1.423 3.074) 3.387 8.757 ( 0.000 -1.021 0.654) 1.212 8.793 ( 0.000 -1.443 2.574) 2.951 8.951 ( 0.000 -4.748 -1.641) 5.023 9.001 ( 0.000 -6.103 -0.836) 6.160 9.003 ( 0.000 -5.336 1.345) 5.503 9.090 ( 0.000 -6.972 -1.345) 7.100 9.675 ( 0.000 -1.578 3.348) 3.702 9.865 ( 0.000 -4.398 -7.784) 8.940 10.016 ( 0.000 -4.953 -0.959) 5.045 10.047 ( 0.000 -4.365 -2.176) 4.877 17.684 ( 0.000 -7.206 7.071) 10.096 17.768 ( 0.000 -9.402 5.709) 11.000 17.893 ( 0.000 -13.571 12.508) 18.456 18.189 ( 0.000 -29.592 2.079) 29.665 19.009 ( 0.000 8.863 1.564) 9.000 19.012 ( 0.000 8.820 1.512) 8.949 19.026 ( 0.000 7.854 1.825) 8.063 19.040 ( 0.000 12.082 3.942) 12.709 19.107 ( 0.000 13.658 -2.113) 13.821 19.121 ( 0.000 9.610 -1.220) 9.687 19.133 ( 0.000 10.948 -1.960) 11.123 19.435 ( 0.000 25.213 -17.541) 30.715 20.544 ( 0.000 -0.794 -0.776) 1.111 20.556 ( 0.000 -0.150 -1.106) 1.116 20.636 ( 0.000 -1.238 0.858) 1.506 20.828 ( 0.000 -2.950 -6.296) 6.953 20.900 ( 0.000 -2.271 4.073) 4.663 20.927 ( 0.000 -2.238 2.908) 3.669 21.061 ( 0.000 -4.187 -0.811) 4.265 21.093 ( 0.000 -4.813 -2.316) 5.341 ======================= Grid point 58 (24/40) ======================= q-point: ( 0.33 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 1.047 12.283 -0.402) 12.335 0.443 ( -8.471 8.927 -6.467) 13.902 0.710 ( 5.279 1.244 6.532) 8.490 0.771 ( -0.467 1.776 0.759) 1.987 1.027 ( -0.153 11.972 3.298) 12.419 1.042 ( -1.572 11.677 2.314) 12.007 1.184 ( 7.039 5.747 4.259) 10.035 1.271 ( -1.295 3.953 2.929) 5.088 1.385 ( 2.089 7.903 -2.863) 8.662 1.406 ( 1.997 3.915 -4.829) 6.529 1.415 ( 3.038 4.551 -4.726) 7.230 1.503 ( -3.278 4.232 -2.009) 5.718 1.530 ( 0.513 4.985 2.920) 5.800 1.584 ( -2.094 6.735 2.188) 7.385 1.611 ( -4.093 7.333 2.187) 8.678 1.667 ( -7.108 -0.045 2.870) 7.665 1.796 ( 1.044 0.624 -4.017) 4.197 1.819 ( -1.454 1.182 -4.628) 4.993 1.854 ( 2.158 1.683 -4.483) 5.252 1.896 ( -2.158 0.335 -4.809) 5.282 1.938 ( 1.048 -2.087 0.392) 2.368 1.951 ( -0.209 -0.632 1.540) 1.678 1.985 ( 0.603 -1.830 -0.946) 2.147 2.006 ( -1.171 -0.968 -0.627) 1.644 2.048 ( 2.743 1.347 1.099) 3.247 2.071 ( 0.966 1.023 1.533) 2.080 2.100 ( -0.730 0.819 2.108) 2.376 2.106 ( -0.701 0.347 1.995) 2.142 2.128 ( 1.290 1.784 0.884) 2.373 2.143 ( -0.289 1.851 1.540) 2.425 2.174 ( 1.883 -4.091 -0.575) 4.540 2.201 ( -1.083 -4.000 -1.200) 4.315 2.222 ( 1.722 -3.422 -2.787) 4.737 2.230 ( -0.028 -2.937 -2.318) 3.741 2.251 ( 0.411 0.032 -0.847) 0.942 2.270 ( -0.403 -1.464 -2.624) 3.031 2.322 ( 1.763 -4.535 -1.064) 4.981 2.352 ( -1.383 -3.953 -2.593) 4.926 2.388 ( 2.307 -5.070 -2.350) 6.045 2.409 ( 0.399 -4.665 -2.522) 5.318 2.512 ( 0.292 -0.166 -0.092) 0.348 2.553 ( -2.874 0.724 -2.221) 3.704 2.596 ( 0.091 2.260 -0.040) 2.262 2.605 ( -0.488 2.550 0.325) 2.617 2.663 ( 0.449 -5.167 1.351) 5.359 2.669 ( -0.191 -5.382 1.870) 5.700 2.689 ( 0.939 -2.515 2.200) 3.471 2.701 ( 0.506 -4.257 1.414) 4.514 2.746 ( 0.334 1.180 4.714) 4.871 2.767 ( -1.504 0.120 0.617) 1.630 2.787 ( 0.369 0.492 -1.142) 1.297 2.814 ( -1.649 -0.161 0.232) 1.673 2.990 ( 0.628 2.739 0.040) 2.810 3.013 ( -1.824 3.006 0.178) 3.520 3.070 ( 0.283 5.915 1.581) 6.129 3.078 ( -0.337 4.622 1.651) 4.920 3.089 ( 0.789 2.999 1.389) 3.398 3.103 ( -0.563 2.237 1.547) 2.777 3.145 ( 1.027 2.657 0.168) 2.854 3.176 ( -1.968 1.559 1.307) 2.831 3.230 ( 3.978 1.127 -1.112) 4.281 3.280 ( -1.492 0.637 -1.123) 1.973 3.321 ( 0.094 -0.188 -0.244) 0.322 3.336 ( -1.347 -0.172 -3.559) 3.809 3.635 ( 0.695 0.815 0.758) 1.312 3.643 ( 0.909 -1.526 4.447) 4.789 3.653 ( -0.405 -0.457 1.188) 1.336 3.671 ( -1.196 -1.082 3.564) 3.912 3.696 ( 0.093 0.130 0.121) 0.200 3.700 ( -0.238 0.512 -1.736) 1.826 3.805 ( 2.136 2.955 -2.315) 4.319 3.831 ( -0.895 9.494 -2.390) 9.831 3.878 ( 1.518 12.889 -2.030) 13.136 3.906 ( -1.585 12.582 -2.416) 12.909 3.963 ( 1.651 8.728 -2.273) 9.169 3.996 ( -1.633 1.365 -2.233) 3.085 4.126 ( 0.103 4.898 1.389) 5.092 4.132 ( -0.426 4.075 2.047) 4.580 4.193 ( 3.810 11.468 -3.737) 12.649 4.257 ( -2.833 10.047 -4.732) 11.461 4.386 ( 0.667 -0.341 -1.798) 1.948 4.414 ( -1.900 -1.799 -0.983) 2.795 4.577 ( 2.493 -4.213 2.468) 5.482 4.615 ( -1.628 -4.033 0.916) 4.444 5.577 ( 0.116 -0.156 1.043) 1.061 5.579 ( -0.122 -0.249 0.931) 0.972 5.642 ( 0.010 -0.060 -0.660) 0.663 5.642 ( -0.003 -0.242 -0.655) 0.699 6.379 ( 0.867 0.676 0.441) 1.185 6.398 ( -1.194 0.495 -0.038) 1.293 6.645 ( 3.583 -2.920 1.312) 4.805 6.713 ( -3.450 -4.587 -2.846) 6.406 7.423 ( 0.742 -1.190 2.675) 3.021 7.439 ( -0.974 -1.490 2.598) 3.150 7.479 ( 0.368 1.176 -0.454) 1.313 7.487 ( -0.394 1.101 -0.349) 1.220 7.568 ( 1.376 7.539 1.497) 7.809 7.603 ( -2.373 7.475 1.855) 8.059 7.687 ( 1.140 3.739 -3.687) 5.373 7.709 ( -1.214 3.567 -3.005) 4.820 8.728 ( 0.727 -0.992 2.327) 2.632 8.740 ( -0.453 -1.287 2.861) 3.169 8.772 ( 1.188 -1.306 1.052) 2.056 8.788 ( -0.596 -1.439 2.066) 2.587 8.958 ( 0.765 -4.865 -1.259) 5.084 8.975 ( -1.207 -5.154 -0.286) 5.302 9.042 ( 2.443 -6.537 -0.656) 7.010 9.077 ( -1.452 -6.932 -1.339) 7.208 9.723 ( 4.925 -2.525 0.266) 5.541 9.817 ( -4.880 -3.968 -5.123) 8.112 10.028 ( 0.954 -4.717 -1.694) 5.101 10.042 ( -0.602 -4.452 -2.120) 4.968 17.704 ( 2.119 -7.719 7.535) 10.993 17.746 ( -2.233 -8.860 7.546) 11.850 17.965 ( 7.608 -17.172 8.700) 20.699 18.114 ( -7.782 -25.409 4.101) 26.888 19.011 ( 0.222 9.037 1.632) 9.185 19.013 ( 0.024 8.858 1.554) 8.993 19.027 ( 0.194 8.449 2.154) 8.721 19.034 ( -0.551 10.712 3.245) 11.207 19.112 ( 0.392 10.569 -1.527) 10.686 19.118 ( -0.255 9.642 -1.277) 9.730 19.177 ( 5.408 17.266 -3.917) 18.512 19.319 ( -9.987 23.543 -10.486) 27.640 20.549 ( 1.795 -0.766 0.495) 2.013 20.584 ( -1.203 -1.095 1.026) 1.923 20.690 ( 6.930 -1.337 -5.970) 9.244 20.795 ( -4.034 -2.515 -7.686) 9.038 20.905 ( 0.619 -2.321 4.435) 5.044 20.919 ( -0.781 -2.305 3.839) 4.546 21.069 ( 0.820 -4.343 -1.209) 4.582 21.085 ( -0.839 -4.659 -1.979) 5.130 ======================= Grid point 60 (25/40) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 0.000 14.762 1.288) 14.818 0.721 ( 0.000 8.917 -1.134) 8.989 0.763 ( 0.000 11.933 -3.565) 12.454 0.834 ( 0.000 7.572 -2.040) 7.842 1.172 ( 0.000 5.621 -1.985) 5.962 1.247 ( 0.000 4.886 2.086) 5.313 1.320 ( 0.000 8.207 1.250) 8.302 1.353 ( 0.000 6.072 -3.795) 7.161 1.429 ( 0.000 6.323 1.576) 6.517 1.487 ( 0.000 3.745 -5.862) 6.956 1.493 ( 0.000 6.485 -9.348) 11.377 1.542 ( 0.000 0.279 0.373) 0.466 1.687 ( 0.000 5.299 1.405) 5.482 1.712 ( 0.000 -2.096 -1.619) 2.649 1.722 ( 0.000 -4.737 -2.092) 5.179 1.760 ( 0.000 -1.524 -1.110) 1.885 1.839 ( 0.000 -0.029 -2.336) 2.336 1.839 ( 0.000 5.703 -1.707) 5.953 1.873 ( 0.000 -1.026 -2.251) 2.474 1.879 ( 0.000 3.437 -1.778) 3.870 1.959 ( 0.000 3.816 1.078) 3.965 1.963 ( 0.000 -0.349 -1.876) 1.908 1.976 ( 0.000 -2.025 0.097) 2.027 2.004 ( 0.000 -0.523 -1.749) 1.825 2.025 ( 0.000 -0.733 1.224) 1.426 2.065 ( 0.000 -4.836 -1.244) 4.994 2.089 ( 0.000 1.175 0.468) 1.265 2.125 ( 0.000 -0.918 -2.254) 2.433 2.132 ( 0.000 4.212 1.810) 4.585 2.135 ( 0.000 1.628 0.001) 1.628 2.158 ( 0.000 1.455 2.255) 2.684 2.162 ( 0.000 -0.541 0.992) 1.130 2.185 ( 0.000 2.098 0.899) 2.283 2.219 ( 0.000 -3.007 -1.828) 3.519 2.222 ( 0.000 2.564 3.521) 4.356 2.245 ( 0.000 -1.778 -1.267) 2.183 2.250 ( 0.000 1.032 -0.192) 1.050 2.273 ( 0.000 -1.379 -2.819) 3.139 2.297 ( 0.000 -0.710 -2.781) 2.871 2.354 ( 0.000 -1.093 -4.051) 4.196 2.469 ( 0.000 -4.508 2.983) 5.405 2.489 ( 0.000 -7.868 1.639) 8.037 2.529 ( 0.000 -5.128 2.183) 5.573 2.568 ( 0.000 -2.053 2.205) 3.013 2.638 ( 0.000 -1.000 3.654) 3.788 2.657 ( 0.000 2.239 -2.776) 3.567 2.677 ( 0.000 2.572 -2.572) 3.638 2.677 ( 0.000 0.660 0.801) 1.038 2.748 ( 0.000 0.688 0.629) 0.933 2.767 ( 0.000 -0.639 -0.842) 1.057 2.845 ( 0.000 3.223 2.494) 4.075 2.855 ( 0.000 1.248 5.184) 5.332 3.034 ( 0.000 1.484 -0.708) 1.644 3.053 ( 0.000 -1.236 3.387) 3.606 3.082 ( 0.000 0.631 3.408) 3.466 3.095 ( 0.000 -0.818 2.572) 2.699 3.203 ( 0.000 5.014 1.348) 5.192 3.212 ( 0.000 4.192 -2.071) 4.676 3.213 ( 0.000 3.573 0.345) 3.590 3.240 ( 0.000 6.129 -0.058) 6.129 3.250 ( 0.000 5.000 -0.270) 5.007 3.309 ( 0.000 0.965 0.984) 1.378 3.323 ( 0.000 0.231 0.837) 0.868 3.360 ( 0.000 1.644 -4.310) 4.613 3.577 ( 0.000 -3.474 3.576) 4.985 3.615 ( 0.000 -3.534 5.242) 6.322 3.633 ( 0.000 -0.862 -0.216) 0.889 3.677 ( 0.000 -1.821 -1.902) 2.633 3.679 ( 0.000 0.298 0.351) 0.460 3.709 ( 0.000 -4.741 -2.835) 5.524 3.713 ( 0.000 0.264 -1.491) 1.514 3.839 ( 0.000 -5.554 -4.101) 6.904 4.085 ( 0.000 6.658 3.019) 7.311 4.156 ( 0.000 8.312 4.002) 9.226 4.191 ( 0.000 8.880 3.564) 9.568 4.191 ( 0.000 1.836 1.010) 2.095 4.250 ( 0.000 14.888 0.827) 14.911 4.260 ( 0.000 -2.961 1.846) 3.489 4.303 ( 0.000 7.766 -1.302) 7.875 4.431 ( 0.000 1.088 -2.370) 2.608 4.462 ( 0.000 9.612 -3.170) 10.121 4.479 ( 0.000 14.773 -4.813) 15.537 4.570 ( 0.000 2.462 -2.659) 3.624 4.643 ( 0.000 17.220 -13.348) 21.787 5.574 ( 0.000 -0.074 0.656) 0.661 5.575 ( 0.000 -0.241 0.556) 0.606 5.630 ( 0.000 -0.941 -0.598) 1.115 5.637 ( 0.000 -0.709 -0.944) 1.181 6.392 ( 0.000 1.468 0.656) 1.608 6.422 ( 0.000 0.793 -0.172) 0.812 6.560 ( 0.000 -2.837 2.995) 4.126 6.628 ( 0.000 -6.102 -0.353) 6.113 7.405 ( 0.000 -0.226 2.210) 2.221 7.425 ( 0.000 -0.860 2.613) 2.751 7.482 ( 0.000 -0.633 -1.248) 1.399 7.493 ( 0.000 -0.872 -0.870) 1.231 7.734 ( 0.000 10.856 0.778) 10.884 7.795 ( 0.000 8.309 -1.935) 8.532 7.797 ( 0.000 10.115 0.536) 10.129 7.833 ( 0.000 8.037 -0.963) 8.094 8.701 ( 0.000 -1.879 2.154) 2.859 8.707 ( 0.000 -1.670 1.881) 2.515 8.733 ( 0.000 -1.470 0.855) 1.701 8.752 ( 0.000 -3.106 2.404) 3.928 8.831 ( 0.000 -7.008 -2.893) 7.581 8.853 ( 0.000 -8.758 -1.121) 8.830 8.864 ( 0.000 -8.889 0.532) 8.905 8.915 ( 0.000 -10.613 -0.652) 10.633 9.642 ( 0.000 -1.599 2.412) 2.894 9.767 ( 0.000 -5.223 -4.462) 6.870 9.895 ( 0.000 -7.232 -0.447) 7.246 9.935 ( 0.000 -7.048 -2.121) 7.361 17.534 ( 0.000 -7.655 4.825) 9.049 17.577 ( 0.000 -9.528 4.410) 10.499 17.637 ( 0.000 -12.121 7.284) 14.141 17.734 ( 0.000 -18.252 5.200) 18.978 19.207 ( 0.000 11.143 3.050) 11.553 19.209 ( 0.000 11.014 2.783) 11.360 19.216 ( 0.000 11.272 3.142) 11.702 19.281 ( 0.000 12.447 6.380) 13.987 19.366 ( 0.000 15.418 -2.835) 15.677 19.391 ( 0.000 14.949 -4.180) 15.523 19.406 ( 0.000 15.664 -4.602) 16.326 19.795 ( 0.000 13.068 -18.481) 22.635 20.518 ( 0.000 -1.982 -0.741) 2.116 20.545 ( 0.000 -1.248 -1.800) 2.190 20.596 ( 0.000 -3.096 0.616) 3.157 20.742 ( 0.000 -6.018 -4.495) 7.511 20.844 ( 0.000 -3.249 4.083) 5.218 20.874 ( 0.000 -3.074 1.673) 3.499 20.960 ( 0.000 -5.978 0.314) 5.986 20.980 ( 0.000 -6.452 -0.481) 6.470 ======================= Grid point 61 (26/40) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -0.257 14.460 1.108) 14.504 0.661 ( -5.489 13.026 -3.086) 14.468 0.806 ( 5.304 8.383 0.007) 9.920 0.867 ( -0.393 7.856 -3.999) 8.824 1.166 ( -0.180 6.049 -0.931) 6.123 1.186 ( -3.031 5.840 2.651) 7.094 1.390 ( 5.561 9.020 -1.435) 10.693 1.412 ( 2.908 5.112 -5.230) 7.870 1.455 ( 1.087 5.112 -1.509) 5.440 1.483 ( -0.400 2.378 -2.911) 3.780 1.517 ( 4.195 4.771 -7.120) 9.543 1.561 ( 1.920 2.027 -0.238) 2.802 1.638 ( -5.475 2.728 0.084) 6.118 1.649 ( -6.583 0.015 0.358) 6.593 1.720 ( 1.273 0.446 -0.478) 1.431 1.769 ( -3.772 2.309 -0.212) 4.427 1.792 ( 1.739 -2.293 -0.768) 2.978 1.830 ( -1.381 5.143 -2.982) 6.103 1.849 ( -0.095 3.331 -3.303) 4.692 1.861 ( -1.807 -1.206 -1.044) 2.410 1.950 ( 0.895 -0.199 -0.775) 1.200 1.964 ( -0.040 -0.732 -2.198) 2.317 1.979 ( -1.044 0.849 -2.429) 2.777 1.994 ( -2.018 -0.455 1.150) 2.367 2.050 ( 2.441 -3.506 1.714) 4.603 2.072 ( -0.073 -3.785 0.336) 3.800 2.100 ( 0.136 -0.256 -0.236) 0.374 2.106 ( -1.102 -1.724 -0.997) 2.276 2.115 ( 0.243 1.090 0.320) 1.162 2.128 ( -0.856 0.189 0.561) 1.040 2.174 ( 1.173 2.430 0.731) 2.796 2.182 ( 0.125 2.126 0.034) 2.130 2.200 ( 2.126 2.633 2.048) 3.956 2.231 ( 0.208 2.302 2.132) 3.144 2.233 ( 0.774 -1.250 -0.000) 1.470 2.255 ( -0.213 2.313 0.958) 2.512 2.270 ( 1.050 -2.853 -3.088) 4.333 2.278 ( 0.325 -3.344 -3.429) 4.801 2.307 ( 2.193 -0.134 -2.555) 3.369 2.343 ( -1.196 -1.170 -3.067) 3.494 2.480 ( 1.852 -4.090 2.677) 5.227 2.496 ( 0.689 -7.206 1.553) 7.403 2.515 ( -1.103 -5.462 1.179) 5.695 2.538 ( -2.981 -1.955 2.076) 4.126 2.651 ( -0.263 1.191 -2.674) 2.940 2.656 ( -0.885 2.431 -1.316) 2.902 2.675 ( 2.641 -0.295 1.896) 3.265 2.694 ( 0.526 0.822 -0.978) 1.382 2.763 ( 1.587 0.358 2.058) 2.623 2.790 ( 1.374 2.014 2.329) 3.372 2.820 ( -2.384 0.563 3.615) 4.366 2.834 ( -1.492 3.674 3.029) 4.990 3.013 ( -0.415 -0.385 2.068) 2.144 3.036 ( -2.589 -0.248 2.368) 3.517 3.092 ( 1.702 0.268 3.025) 3.481 3.105 ( 0.230 0.107 1.838) 1.855 3.193 ( -0.256 3.784 -1.735) 4.170 3.197 ( -0.579 4.337 -0.066) 4.376 3.231 ( 0.335 5.868 0.029) 5.878 3.241 ( -0.689 5.351 0.082) 5.396 3.273 ( 2.669 3.450 -0.459) 4.386 3.303 ( -0.765 1.418 0.612) 1.724 3.325 ( 0.508 0.587 0.370) 0.860 3.346 ( -1.480 1.536 -2.588) 3.354 3.586 ( 0.974 -3.617 4.078) 5.537 3.605 ( -1.038 -3.730 4.982) 6.310 3.641 ( 0.826 -0.658 -0.704) 1.269 3.658 ( -1.125 -0.772 -0.985) 1.683 3.697 ( 0.902 -0.267 -0.951) 1.337 3.709 ( -0.467 0.173 -1.357) 1.446 3.744 ( 3.521 -5.349 -3.094) 7.112 3.808 ( -3.217 -5.566 -3.810) 7.473 4.098 ( 1.414 7.174 3.067) 7.929 4.129 ( -2.040 8.154 3.336) 9.043 4.196 ( 0.723 2.961 2.170) 3.741 4.206 ( 0.095 4.088 4.375) 5.989 4.246 ( 0.608 10.898 -0.523) 10.927 4.263 ( -0.621 7.638 1.148) 7.749 4.317 ( 1.941 5.640 -1.118) 6.068 4.368 ( -3.802 5.737 -1.992) 7.165 4.491 ( 1.556 5.435 -0.682) 5.695 4.508 ( 0.620 6.674 -3.437) 7.533 4.579 ( 1.988 10.309 -7.643) 12.986 4.624 ( -2.132 15.847 -12.202) 20.114 5.574 ( 0.020 -0.119 0.636) 0.647 5.574 ( -0.027 -0.200 0.587) 0.620 5.632 ( 0.192 -0.876 -0.693) 1.134 5.635 ( -0.175 -0.761 -0.866) 1.166 6.398 ( 0.649 1.339 0.551) 1.587 6.413 ( -0.892 1.017 0.187) 1.366 6.579 ( 1.874 -3.673 2.084) 4.620 6.613 ( -1.649 -5.292 0.461) 5.562 7.409 ( 0.483 -0.318 2.342) 2.412 7.419 ( -0.594 -0.630 2.549) 2.692 7.485 ( 0.292 -0.702 -1.159) 1.386 7.490 ( -0.263 -0.821 -0.970) 1.298 7.745 ( 1.274 10.681 0.700) 10.780 7.774 ( -1.716 9.993 0.242) 10.142 7.808 ( 0.871 8.762 -1.233) 8.891 7.825 ( -0.863 8.273 -1.111) 8.391 8.704 ( 0.228 -2.024 2.133) 2.950 8.707 ( -0.061 -1.815 1.953) 2.667 8.741 ( 0.671 -1.924 1.300) 2.418 8.750 ( -0.296 -2.543 2.029) 3.267 8.834 ( 0.351 -7.494 -2.452) 7.893 8.843 ( -0.640 -8.210 -1.433) 8.359 8.882 ( 1.430 -9.608 -0.138) 9.715 8.905 ( -1.080 -10.363 -0.584) 10.436 9.670 ( 3.035 -2.555 0.849) 4.057 9.732 ( -3.423 -4.374 -2.397) 6.050 9.910 ( 1.236 -7.187 -1.337) 7.414 9.929 ( -0.778 -7.093 -1.976) 7.404 17.544 ( 1.081 -8.104 5.001) 9.584 17.565 ( -1.141 -9.033 5.006) 10.390 17.662 ( 2.523 -13.665 6.307) 15.260 17.710 ( -2.471 -16.727 5.476) 17.773 19.205 ( 0.123 11.011 2.742) 11.348 19.209 ( -0.260 11.184 2.705) 11.509 19.232 ( 1.625 11.525 4.136) 12.352 19.264 ( -1.751 12.124 5.604) 13.471 19.363 ( -0.414 15.060 -3.192) 15.400 19.363 ( -0.418 15.152 -3.047) 15.461 19.509 ( 8.696 15.786 -7.411) 19.486 19.686 ( -10.324 14.653 -13.587) 22.492 20.524 ( 1.281 -1.942 0.099) 2.328 20.551 ( -1.123 -2.446 0.382) 2.718 20.645 ( 5.095 -3.618 -4.381) 7.631 20.719 ( -2.800 -5.491 -5.331) 8.150 20.850 ( 0.656 -3.153 3.861) 5.028 20.865 ( -0.885 -3.056 2.628) 4.127 20.965 ( 0.528 -6.086 0.098) 6.110 20.975 ( -0.534 -6.323 -0.309) 6.353 ======================= Grid point 63 (27/40) ======================= q-point: ( 0.00 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 0.000 12.690 1.411) 12.768 0.916 ( 0.000 10.704 -2.177) 10.923 0.997 ( 0.000 11.466 -3.570) 12.009 1.006 ( 0.000 9.618 -4.124) 10.465 1.297 ( 0.000 6.168 -1.665) 6.389 1.330 ( 0.000 2.675 1.222) 2.941 1.365 ( 0.000 -2.244 -2.465) 3.333 1.433 ( 0.000 3.967 -6.398) 7.528 1.466 ( 0.000 -4.724 2.273) 5.243 1.526 ( 0.000 -2.660 -2.396) 3.580 1.555 ( 0.000 2.899 -5.337) 6.074 1.601 ( 0.000 5.290 -6.681) 8.522 1.617 ( 0.000 -2.478 -2.134) 3.270 1.684 ( 0.000 -1.870 -2.867) 3.423 1.702 ( 0.000 -1.016 1.283) 1.636 1.716 ( 0.000 1.332 -2.978) 3.262 1.815 ( 0.000 -2.893 -2.355) 3.731 1.828 ( 0.000 -4.186 -2.211) 4.734 1.836 ( 0.000 -7.596 -4.723) 8.944 1.877 ( 0.000 -5.207 -3.573) 6.315 1.912 ( 0.000 -1.626 -1.439) 2.171 1.948 ( 0.000 -1.888 -1.972) 2.730 1.967 ( 0.000 1.034 -2.389) 2.603 1.983 ( 0.000 -1.566 0.298) 1.594 2.020 ( 0.000 -0.505 -3.821) 3.855 2.040 ( 0.000 -0.074 0.817) 0.820 2.100 ( 0.000 -1.768 -0.532) 1.846 2.104 ( 0.000 -3.356 -1.513) 3.681 2.115 ( 0.000 0.956 2.129) 2.334 2.149 ( 0.000 -0.832 -1.371) 1.603 2.188 ( 0.000 2.647 0.421) 2.680 2.204 ( 0.000 -0.253 0.705) 0.749 2.225 ( 0.000 0.361 -0.979) 1.043 2.226 ( 0.000 2.021 -0.443) 2.069 2.239 ( 0.000 2.776 1.063) 2.972 2.263 ( 0.000 3.920 2.649) 4.731 2.315 ( 0.000 0.948 -1.577) 1.840 2.337 ( 0.000 2.407 -1.670) 2.930 2.371 ( 0.000 5.694 -2.914) 6.396 2.376 ( 0.000 4.917 1.452) 5.126 2.410 ( 0.000 1.400 3.281) 3.568 2.418 ( 0.000 0.421 5.690) 5.706 2.490 ( 0.000 2.313 2.712) 3.564 2.544 ( 0.000 0.161 3.482) 3.486 2.630 ( 0.000 -0.022 2.815) 2.815 2.643 ( 0.000 -1.468 -2.572) 2.962 2.703 ( 0.000 -0.873 -1.349) 1.607 2.738 ( 0.000 -2.088 -1.185) 2.401 2.757 ( 0.000 5.075 0.772) 5.133 2.759 ( 0.000 1.002 0.553) 1.145 2.883 ( 0.000 1.880 8.291) 8.501 2.913 ( 0.000 3.868 4.531) 5.958 3.014 ( 0.000 -2.943 5.112) 5.899 3.034 ( 0.000 -1.387 1.013) 1.718 3.078 ( 0.000 -0.642 2.778) 2.852 3.080 ( 0.000 -0.646 3.192) 3.256 3.261 ( 0.000 2.009 0.920) 2.210 3.274 ( 0.000 2.648 -2.079) 3.367 3.300 ( 0.000 3.767 -0.515) 3.802 3.313 ( 0.000 -0.516 1.349) 1.444 3.325 ( 0.000 2.132 0.401) 2.170 3.345 ( 0.000 4.301 -0.965) 4.408 3.370 ( 0.000 5.883 -0.548) 5.908 3.411 ( 0.000 3.521 -1.674) 3.899 3.501 ( 0.000 -4.301 1.765) 4.649 3.537 ( 0.000 -4.365 3.466) 5.574 3.605 ( 0.000 -6.075 -3.372) 6.948 3.617 ( 0.000 -4.710 -0.724) 4.765 3.626 ( 0.000 0.631 0.575) 0.854 3.684 ( 0.000 -0.018 -1.040) 1.040 3.698 ( 0.000 -1.669 -0.799) 1.851 3.738 ( 0.000 -4.185 -3.948) 5.754 4.143 ( 0.000 0.320 2.545) 2.565 4.172 ( 0.000 -2.017 0.964) 2.235 4.214 ( 0.000 -1.242 3.358) 3.580 4.243 ( 0.000 0.872 4.774) 4.853 4.312 ( 0.000 3.760 2.229) 4.371 4.343 ( 0.000 -0.937 -1.458) 1.733 4.362 ( 0.000 2.660 2.051) 3.359 4.394 ( 0.000 -0.170 1.645) 1.653 4.757 ( 0.000 16.816 -3.653) 17.208 4.808 ( 0.000 13.896 -4.895) 14.733 4.817 ( 0.000 13.860 -8.006) 16.006 4.920 ( 0.000 9.973 -10.981) 14.834 5.574 ( 0.000 0.303 0.138) 0.333 5.575 ( 0.000 0.302 0.171) 0.347 5.608 ( 0.000 -1.244 -0.445) 1.321 5.615 ( 0.000 -1.468 -0.752) 1.650 6.426 ( 0.000 2.015 0.966) 2.234 6.441 ( 0.000 1.205 0.557) 1.328 6.510 ( 0.000 -2.363 2.346) 3.330 6.532 ( 0.000 -3.999 1.551) 4.289 7.408 ( 0.000 0.612 1.587) 1.701 7.418 ( 0.000 0.124 1.706) 1.711 7.458 ( 0.000 -1.582 -0.703) 1.731 7.464 ( 0.000 -1.890 -0.511) 1.958 7.946 ( 0.000 10.696 0.205) 10.698 7.966 ( 0.000 8.950 -0.565) 8.968 7.989 ( 0.000 9.202 0.457) 9.214 7.999 ( 0.000 8.411 0.118) 8.412 8.614 ( 0.000 -6.623 -0.241) 6.627 8.630 ( 0.000 -7.817 -0.745) 7.853 8.665 ( 0.000 -7.593 -0.267) 7.597 8.674 ( 0.000 -9.467 -0.762) 9.498 8.714 ( 0.000 -1.855 0.791) 2.016 8.720 ( 0.000 -0.720 0.574) 0.920 8.751 ( 0.000 -2.382 0.014) 2.382 8.754 ( 0.000 -4.254 0.480) 4.281 9.630 ( 0.000 0.793 0.934) 1.225 9.689 ( 0.000 -2.555 -2.083) 3.296 9.764 ( 0.000 -6.083 -0.354) 6.093 9.796 ( 0.000 -7.164 -1.704) 7.364 17.418 ( 0.000 -4.151 3.235) 5.263 17.433 ( 0.000 -5.236 3.206) 6.139 17.457 ( 0.000 -6.643 4.125) 7.819 17.483 ( 0.000 -8.641 3.888) 9.475 19.396 ( 0.000 7.804 3.811) 8.685 19.396 ( 0.000 7.860 4.225) 8.924 19.417 ( 0.000 8.988 4.438) 10.024 19.474 ( 0.000 6.957 7.172) 9.992 19.655 ( 0.000 11.565 -5.918) 12.991 19.661 ( 0.000 11.245 -6.837) 13.160 19.670 ( 0.000 14.794 -5.343) 15.730 19.948 ( 0.000 3.193 -15.014) 15.350 20.475 ( 0.000 -2.070 -1.107) 2.348 20.503 ( 0.000 -2.949 -2.345) 3.768 20.522 ( 0.000 -4.209 0.156) 4.212 20.609 ( 0.000 -7.486 -3.318) 8.189 20.796 ( 0.000 -1.388 3.508) 3.772 20.822 ( 0.000 -2.004 1.927) 2.780 20.856 ( 0.000 -4.542 1.377) 4.746 20.870 ( 0.000 -4.720 1.317) 4.900 ======================= Grid point 64 (28/40) ======================= q-point: ( 0.33 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -0.162 13.224 0.099) 13.226 0.910 ( -3.349 12.628 -2.014) 13.218 0.989 ( 3.500 9.429 -2.570) 10.381 1.036 ( -0.803 8.669 -4.495) 9.798 1.294 ( -0.099 6.322 -0.860) 6.381 1.301 ( -1.212 5.341 0.817) 5.538 1.421 ( 3.995 -4.732 -1.652) 6.410 1.464 ( -0.363 -5.554 -0.471) 5.586 1.467 ( 2.487 1.829 -4.964) 5.846 1.506 ( -1.656 0.724 -5.243) 5.546 1.583 ( 2.282 1.008 -2.318) 3.405 1.610 ( 0.774 3.209 -5.400) 6.330 1.620 ( 0.502 1.062 -5.073) 5.208 1.656 ( -3.434 1.433 -4.197) 5.609 1.706 ( 1.201 -3.267 1.819) 3.927 1.732 ( 1.461 -0.807 -0.651) 1.791 1.762 ( -3.631 -1.971 -1.151) 4.289 1.790 ( -3.293 -3.451 -1.320) 4.950 1.850 ( 1.135 -6.807 -5.125) 8.596 1.869 ( -0.772 -5.982 -4.317) 7.418 1.920 ( 0.885 -0.644 -1.045) 1.514 1.941 ( -1.111 -1.068 -1.508) 2.156 1.970 ( 0.491 0.811 -2.265) 2.456 1.988 ( -1.820 0.358 -2.094) 2.798 2.006 ( 1.814 -1.125 0.490) 2.190 2.040 ( -1.338 -0.343 0.655) 1.529 2.080 ( -0.302 -2.428 -1.750) 3.008 2.090 ( -0.898 -2.197 -2.188) 3.229 2.133 ( 1.183 1.357 0.302) 1.826 2.158 ( -1.365 1.558 -0.808) 2.224 2.191 ( 2.166 -1.646 -0.696) 2.808 2.207 ( 0.114 -0.130 -0.161) 0.236 2.217 ( -0.223 1.197 -0.162) 1.228 2.229 ( -0.701 0.377 -0.225) 0.827 2.251 ( 1.173 0.946 0.460) 1.576 2.265 ( -0.301 1.260 1.983) 2.369 2.320 ( 0.526 1.779 -0.157) 1.862 2.340 ( -0.987 7.442 1.440) 7.644 2.352 ( 0.186 1.269 -2.695) 2.985 2.372 ( -0.884 5.456 2.078) 5.905 2.434 ( 2.117 1.472 1.867) 3.183 2.449 ( 3.098 -0.943 4.202) 5.306 2.472 ( -1.540 3.308 2.479) 4.411 2.513 ( -3.171 0.049 3.297) 4.575 2.644 ( 1.271 -0.773 -1.729) 2.281 2.659 ( 0.697 -0.665 -0.384) 1.037 2.708 ( 0.665 0.719 -1.443) 1.744 2.736 ( -1.262 2.410 -1.331) 3.028 2.767 ( 3.301 0.721 3.636) 4.963 2.824 ( 4.819 1.087 1.518) 5.168 2.840 ( -3.701 2.170 7.111) 8.305 2.904 ( -2.639 3.247 3.109) 5.213 2.988 ( 0.317 -1.598 5.367) 5.609 3.027 ( -2.805 0.011 4.017) 4.900 3.080 ( 1.485 -1.897 2.700) 3.619 3.092 ( 0.149 -1.411 1.916) 2.384 3.253 ( 0.022 2.674 -1.230) 2.943 3.266 ( -1.120 2.946 -1.287) 3.404 3.302 ( 0.284 1.180 0.251) 1.239 3.309 ( -0.399 -0.067 0.887) 0.975 3.337 ( 0.935 3.289 0.634) 3.477 3.347 ( -0.213 4.037 -0.002) 4.043 3.378 ( 1.121 5.610 -1.171) 5.840 3.401 ( -1.119 4.120 -1.344) 4.476 3.508 ( 0.769 -4.455 2.179) 5.018 3.525 ( -1.081 -4.468 3.045) 5.514 3.615 ( 0.456 -4.939 -2.393) 5.507 3.618 ( 0.025 -4.347 -1.120) 4.489 3.645 ( 2.328 -1.304 -0.694) 2.757 3.680 ( -0.847 -1.246 -1.003) 1.810 3.699 ( 0.205 -1.306 -1.302) 1.856 3.717 ( -1.924 -3.077 -2.996) 4.706 4.158 ( 1.574 0.066 2.558) 3.004 4.185 ( 0.403 -1.298 1.330) 1.902 4.195 ( -0.654 -0.707 3.363) 3.498 4.224 ( -1.975 -0.323 3.548) 4.073 4.323 ( 1.359 3.244 1.646) 3.883 4.348 ( -1.254 2.650 1.474) 3.281 4.365 ( 1.618 -0.148 0.748) 1.789 4.388 ( -0.850 -0.131 1.445) 1.682 4.762 ( 0.565 16.496 -3.867) 16.952 4.779 ( -1.374 15.514 -4.639) 16.251 4.860 ( 2.818 11.941 -8.720) 15.052 4.903 ( -1.880 10.480 -10.357) 14.854 5.575 ( 0.017 0.305 0.151) 0.341 5.575 ( -0.026 0.304 0.167) 0.348 5.610 ( 0.188 -1.307 -0.533) 1.424 5.613 ( -0.169 -1.419 -0.686) 1.585 6.429 ( 0.359 1.884 0.916) 2.125 6.437 ( -0.447 1.498 0.732) 1.726 6.516 ( 0.611 -2.867 2.074) 3.591 6.527 ( -0.515 -3.666 1.696) 4.072 7.410 ( 0.263 0.505 1.620) 1.717 7.416 ( -0.265 0.261 1.680) 1.720 7.460 ( 0.145 -1.662 -0.654) 1.792 7.463 ( -0.136 -1.817 -0.558) 1.905 7.952 ( 0.619 10.330 0.123) 10.349 7.963 ( -0.452 9.399 -0.251) 9.413 7.989 ( 0.155 9.071 0.260) 9.076 7.995 ( -0.411 8.611 0.100) 8.622 8.618 ( 0.400 -6.820 -0.308) 6.838 8.626 ( -0.452 -7.368 -0.540) 7.402 8.668 ( 0.278 -8.294 -0.480) 8.312 8.672 ( -0.216 -9.175 -0.706) 9.205 8.717 ( 0.219 -1.673 0.791) 1.864 8.720 ( -0.060 -1.127 0.685) 1.320 8.751 ( 0.065 -2.788 0.091) 2.790 8.753 ( -0.128 -3.654 0.284) 3.668 9.643 ( 1.341 0.043 0.343) 1.385 9.671 ( -1.652 -1.591 -1.040) 2.519 9.775 ( 0.981 -6.485 -0.997) 6.634 9.790 ( -0.654 -6.984 -1.547) 7.183 17.421 ( 0.395 -4.397 3.298) 5.511 17.429 ( -0.400 -4.922 3.327) 5.954 17.463 ( 0.679 -7.189 3.955) 8.233 17.476 ( -0.679 -8.170 3.880) 9.070 19.397 ( 0.497 8.284 3.937) 9.186 19.407 ( -0.258 8.628 4.052) 9.536 19.421 ( 1.407 7.645 5.100) 9.298 19.455 ( -1.877 7.140 6.357) 9.743 19.640 ( 0.430 13.033 -5.360) 14.099 19.657 ( -1.122 14.642 -5.243) 15.593 19.746 ( 6.839 8.660 -8.798) 14.113 19.876 ( -7.086 5.340 -12.553) 15.372 20.480 ( 0.754 -2.204 -0.729) 2.441 20.496 ( -0.837 -2.813 -0.624) 3.000 20.553 ( 2.814 -5.527 -2.696) 6.763 20.595 ( -1.647 -7.072 -3.409) 8.022 20.802 ( 0.652 -1.506 3.148) 3.550 20.815 ( -0.701 -1.820 2.353) 3.056 20.859 ( 0.391 -4.580 1.330) 4.786 20.867 ( -0.365 -4.669 1.292) 4.858 ======================= Grid point 66 (29/40) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 0.000 -0.305 -2.247) 2.268 1.055 ( 0.000 0.305 -2.247) 2.268 1.132 ( 0.000 -0.291 -4.187) 4.198 1.132 ( 0.000 0.291 -4.187) 4.198 1.314 ( 0.000 -0.625 -1.818) 1.922 1.314 ( 0.000 0.625 -1.818) 1.922 1.356 ( 0.000 -2.440 3.598) 4.347 1.356 ( 0.000 2.440 3.598) 4.347 1.502 ( 0.000 -0.593 -4.612) 4.650 1.502 ( 0.000 0.593 -4.612) 4.650 1.608 ( 0.000 -4.381 -2.113) 4.864 1.608 ( 0.000 4.381 -2.113) 4.864 1.672 ( 0.000 -6.552 -2.768) 7.113 1.672 ( 0.000 6.552 -2.768) 7.113 1.714 ( 0.000 -4.181 -3.276) 5.311 1.714 ( 0.000 4.181 -3.276) 5.311 1.737 ( 0.000 -4.053 -6.805) 7.920 1.737 ( 0.000 4.053 -6.805) 7.920 1.782 ( 0.000 -0.265 -2.922) 2.934 1.782 ( 0.000 0.265 -2.922) 2.934 1.931 ( 0.000 -2.305 -1.799) 2.924 1.931 ( 0.000 2.305 -1.799) 2.924 1.967 ( 0.000 -1.237 -1.244) 1.754 1.967 ( 0.000 1.237 -1.244) 1.754 2.014 ( 0.000 -1.081 -2.414) 2.645 2.014 ( 0.000 1.081 -2.414) 2.645 2.065 ( 0.000 -0.571 -0.084) 0.577 2.065 ( 0.000 0.571 -0.084) 0.577 2.138 ( 0.000 -1.049 -0.300) 1.091 2.138 ( 0.000 1.049 -0.300) 1.091 2.211 ( 0.000 -1.060 -0.417) 1.139 2.211 ( 0.000 1.060 -0.417) 1.139 2.245 ( 0.000 -1.442 0.205) 1.457 2.245 ( 0.000 1.442 0.205) 1.457 2.256 ( 0.000 -0.911 0.801) 1.213 2.256 ( 0.000 0.911 0.801) 1.213 2.355 ( 0.000 -0.354 -0.229) 0.421 2.355 ( 0.000 0.354 -0.229) 0.421 2.401 ( 0.000 -0.788 2.975) 3.078 2.401 ( 0.000 0.788 2.975) 3.078 2.478 ( 0.000 -0.124 1.872) 1.876 2.478 ( 0.000 0.124 1.872) 1.876 2.547 ( 0.000 -1.007 2.126) 2.352 2.547 ( 0.000 1.007 2.126) 2.352 2.633 ( 0.000 -0.498 0.566) 0.754 2.633 ( 0.000 0.498 0.566) 0.754 2.682 ( 0.000 -2.040 -1.062) 2.300 2.682 ( 0.000 2.040 -1.062) 2.300 2.800 ( 0.000 -1.437 2.140) 2.577 2.800 ( 0.000 1.437 2.140) 2.577 2.941 ( 0.000 -4.309 6.823) 8.070 2.941 ( 0.000 4.309 6.823) 8.070 2.988 ( 0.000 -3.510 3.161) 4.724 2.988 ( 0.000 3.510 3.161) 4.724 3.070 ( 0.000 -0.055 2.504) 2.504 3.070 ( 0.000 0.055 2.504) 2.504 3.293 ( 0.000 -1.449 1.018) 1.770 3.293 ( 0.000 1.449 1.018) 1.770 3.307 ( 0.000 -0.858 -0.767) 1.151 3.307 ( 0.000 0.858 -0.767) 1.151 3.402 ( 0.000 -0.250 0.446) 0.511 3.402 ( 0.000 0.250 0.446) 0.511 3.435 ( 0.000 -0.911 0.773) 1.194 3.435 ( 0.000 0.911 0.773) 1.194 3.487 ( 0.000 -5.757 -2.628) 6.328 3.487 ( 0.000 5.757 -2.628) 6.328 3.518 ( 0.000 -4.373 -0.421) 4.393 3.518 ( 0.000 4.373 -0.421) 4.393 3.659 ( 0.000 -2.431 0.836) 2.571 3.659 ( 0.000 2.431 0.836) 2.571 3.688 ( 0.000 -0.954 -2.910) 3.062 3.688 ( 0.000 0.954 -2.910) 3.062 4.146 ( 0.000 -0.581 1.384) 1.501 4.146 ( 0.000 0.581 1.384) 1.501 4.217 ( 0.000 -1.613 2.453) 2.936 4.217 ( 0.000 1.613 2.453) 2.936 4.346 ( 0.000 -0.086 1.348) 1.351 4.346 ( 0.000 0.086 1.348) 1.351 4.394 ( 0.000 -0.657 2.010) 2.114 4.394 ( 0.000 0.657 2.010) 2.114 4.950 ( 0.000 -0.636 -5.645) 5.681 4.950 ( 0.000 0.636 -5.645) 5.681 4.976 ( 0.000 -4.337 -6.746) 8.020 4.976 ( 0.000 4.337 -6.746) 8.020 5.586 ( 0.000 -0.577 -0.217) 0.617 5.586 ( 0.000 0.577 -0.217) 0.617 5.589 ( 0.000 -0.827 -0.289) 0.876 5.589 ( 0.000 0.827 -0.289) 0.876 6.463 ( 0.000 -0.433 1.360) 1.427 6.463 ( 0.000 0.433 1.360) 1.427 6.477 ( 0.000 -0.429 1.592) 1.649 6.477 ( 0.000 0.429 1.592) 1.649 7.429 ( 0.000 -1.497 0.544) 1.592 7.429 ( 0.000 1.497 0.544) 1.592 7.431 ( 0.000 -1.261 0.480) 1.349 7.431 ( 0.000 1.261 0.480) 1.349 8.080 ( 0.000 -0.036 0.317) 0.319 8.080 ( 0.000 0.036 0.317) 0.319 8.087 ( 0.000 -0.508 0.471) 0.693 8.087 ( 0.000 0.508 0.471) 0.693 8.542 ( 0.000 -0.537 -1.463) 1.558 8.542 ( 0.000 0.537 -1.463) 1.558 8.548 ( 0.000 -0.134 -1.570) 1.576 8.548 ( 0.000 0.134 -1.570) 1.576 8.718 ( 0.000 -0.249 0.945) 0.977 8.718 ( 0.000 0.249 0.945) 0.977 8.720 ( 0.000 -0.771 0.892) 1.179 8.720 ( 0.000 0.771 0.892) 1.179 9.679 ( 0.000 -2.627 -0.775) 2.740 9.679 ( 0.000 2.627 -0.775) 2.740 9.684 ( 0.000 -0.139 -0.709) 0.723 9.684 ( 0.000 0.139 -0.709) 0.723 17.385 ( 0.000 -0.190 2.805) 2.812 17.385 ( 0.000 0.190 2.805) 2.812 17.393 ( 0.000 -0.687 2.990) 3.068 17.393 ( 0.000 0.687 2.990) 3.068 19.475 ( 0.000 -0.035 4.446) 4.446 19.475 ( 0.000 0.035 4.446) 4.446 19.525 ( 0.000 -1.724 5.916) 6.162 19.525 ( 0.000 1.724 5.916) 6.162 19.775 ( 0.000 -0.034 -6.968) 6.968 19.775 ( 0.000 0.034 -6.968) 6.968 19.904 ( 0.000 -8.107 -9.736) 12.670 19.904 ( 0.000 8.107 -9.736) 12.670 20.461 ( 0.000 -0.623 -1.611) 1.728 20.461 ( 0.000 0.623 -1.611) 1.728 20.495 ( 0.000 -3.130 -1.897) 3.660 20.495 ( 0.000 3.130 -1.897) 3.660 20.797 ( 0.000 -1.539 2.347) 2.807 20.797 ( 0.000 1.539 2.347) 2.807 20.812 ( 0.000 -1.232 2.275) 2.587 20.812 ( 0.000 1.232 2.275) 2.587 ======================= Grid point 68 (30/40) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 1.430 -3.439 -2.702) 4.602 1.067 ( 1.430 3.439 -2.702) 4.602 1.103 ( -2.481 -4.263 -3.615) 6.115 1.103 ( -2.481 4.263 -3.615) 6.115 1.337 ( 1.842 -0.756 -0.922) 2.194 1.337 ( 1.842 0.757 -0.922) 2.194 1.357 ( -0.295 -2.320 1.876) 2.998 1.357 ( -0.295 2.320 1.876) 2.998 1.529 ( 2.850 -1.564 -3.880) 5.062 1.529 ( 2.850 1.564 -3.880) 5.062 1.583 ( -2.677 -2.804 -2.734) 4.744 1.583 ( -2.677 2.804 -2.734) 4.744 1.693 ( 2.084 -4.531 -1.829) 5.312 1.693 ( 2.084 4.531 -1.829) 5.312 1.713 ( 0.315 -0.381 -5.475) 5.498 1.713 ( 0.315 0.381 -5.475) 5.498 1.730 ( -0.900 -2.920 -5.338) 6.151 1.730 ( -0.900 2.920 -5.338) 6.151 1.746 ( -3.002 -1.205 -2.315) 3.978 1.746 ( -3.002 1.205 -2.315) 3.978 1.953 ( 1.623 -2.870 -0.881) 3.412 1.953 ( 1.623 2.870 -0.881) 3.412 1.968 ( -0.094 -1.747 -1.416) 2.251 1.968 ( -0.094 1.747 -1.416) 2.251 2.014 ( 0.419 -2.294 -2.033) 3.094 2.014 ( 0.419 2.294 -2.033) 3.094 2.039 ( -2.108 -1.071 -0.747) 2.480 2.039 ( -2.108 1.071 -0.747) 2.480 2.160 ( 2.133 -0.980 -1.137) 2.608 2.160 ( 2.133 0.980 -1.137) 2.608 2.201 ( -1.905 -1.414 -2.047) 3.134 2.201 ( -1.905 1.414 -2.047) 3.134 2.234 ( -0.246 -1.067 1.577) 1.920 2.234 ( -0.246 1.067 1.577) 1.920 2.242 ( -0.736 -1.073 0.794) 1.524 2.242 ( -0.736 1.073 0.794) 1.524 2.379 ( 2.111 -1.699 0.326) 2.729 2.379 ( 2.111 1.699 0.326) 2.729 2.413 ( -0.555 -0.473 1.767) 1.912 2.413 ( -0.555 0.473 1.767) 1.912 2.470 ( 0.706 -2.940 1.810) 3.524 2.470 ( 0.706 2.940 1.810) 3.524 2.509 ( -2.772 -1.472 2.379) 3.939 2.509 ( -2.772 1.472 2.379) 3.939 2.659 ( 3.105 -1.667 0.466) 3.555 2.659 ( 3.105 1.667 0.466) 3.555 2.710 ( -0.974 -2.407 0.101) 2.599 2.710 ( -0.974 2.407 0.101) 2.599 2.817 ( 3.805 -2.184 3.006) 5.318 2.817 ( 3.805 2.184 3.006) 5.318 2.899 ( -4.193 -3.203 4.806) 7.137 2.899 ( -4.193 3.203 4.806) 7.137 3.016 ( 2.411 -3.672 3.779) 5.795 3.016 ( 2.411 3.672 3.779) 5.795 3.055 ( -1.711 -1.951 3.011) 3.975 3.055 ( -1.711 1.951 3.011) 3.975 3.292 ( 0.161 -1.415 0.039) 1.425 3.292 ( 0.161 1.415 0.039) 1.425 3.301 ( -0.686 -0.892 -0.463) 1.217 3.301 ( -0.686 0.892 -0.463) 1.217 3.412 ( 0.852 -1.615 0.852) 2.015 3.412 ( 0.852 1.615 0.852) 2.015 3.427 ( -0.763 -1.213 0.929) 1.708 3.427 ( -0.763 1.213 0.929) 1.708 3.497 ( 0.978 -5.913 -2.168) 6.373 3.497 ( 0.978 5.913 -2.168) 6.373 3.513 ( -0.645 -5.170 -0.943) 5.295 3.513 ( -0.645 5.170 -0.943) 5.295 3.664 ( 0.606 -1.949 -0.103) 2.044 3.664 ( 0.606 1.949 -0.103) 2.044 3.679 ( -0.904 -0.905 -1.980) 2.357 3.679 ( -0.904 0.905 -1.980) 2.357 4.162 ( 1.691 -0.852 1.589) 2.472 4.162 ( 1.691 0.852 1.589) 2.472 4.196 ( -1.975 -1.334 2.085) 3.167 4.196 ( -1.975 1.334 2.085) 3.167 4.361 ( 1.439 -0.790 1.610) 2.300 4.361 ( 1.439 0.790 1.610) 2.300 4.385 ( -1.022 -0.818 1.903) 2.310 4.385 ( -1.022 0.818 1.903) 2.310 4.956 ( 0.701 -2.237 -5.930) 6.376 4.956 ( 0.701 2.237 -5.930) 6.376 4.970 ( -0.664 -3.769 -6.480) 7.526 4.970 ( -0.664 3.769 -6.480) 7.526 5.587 ( 0.058 -0.651 -0.236) 0.695 5.587 ( 0.058 0.651 -0.236) 0.695 5.588 ( -0.058 -0.774 -0.272) 0.823 5.588 ( -0.058 0.774 -0.272) 0.823 6.467 ( 0.363 -0.454 1.417) 1.531 6.467 ( 0.363 0.454 1.417) 1.531 6.474 ( -0.364 -0.452 1.532) 1.639 6.474 ( -0.364 0.452 1.532) 1.639 7.429 ( 0.073 -1.436 0.528) 1.532 7.429 ( 0.073 1.436 0.528) 1.532 7.431 ( -0.065 -1.318 0.496) 1.410 7.431 ( -0.065 1.318 0.496) 1.410 8.082 ( 0.201 -0.240 0.356) 0.475 8.082 ( 0.201 0.240 0.356) 0.475 8.085 ( -0.198 -0.432 0.433) 0.644 8.085 ( -0.198 0.432 0.433) 0.644 8.543 ( 0.162 -0.506 -1.489) 1.581 8.543 ( 0.162 0.506 -1.489) 1.581 8.547 ( -0.176 -0.349 -1.543) 1.591 8.547 ( -0.176 0.349 -1.543) 1.591 8.718 ( 0.069 -0.447 0.931) 1.035 8.718 ( 0.069 0.447 0.931) 1.035 8.719 ( -0.055 -0.683 0.905) 1.135 8.719 ( -0.055 0.683 0.905) 1.135 9.681 ( 0.129 -2.256 -0.761) 2.385 9.681 ( 0.129 2.256 -0.761) 2.385 9.683 ( -0.122 -1.285 -0.728) 1.481 9.683 ( -0.122 1.285 -0.728) 1.481 17.387 ( 0.205 -0.371 2.852) 2.883 17.387 ( 0.205 0.371 2.852) 2.883 17.391 ( -0.209 -0.596 2.944) 3.011 17.391 ( -0.209 0.596 2.944) 3.011 19.487 ( 1.246 -0.624 4.820) 5.017 19.487 ( 1.246 0.624 4.820) 5.017 19.512 ( -1.317 -1.329 5.553) 5.860 19.512 ( -1.317 1.329 5.553) 5.860 19.806 ( 3.260 -3.121 -7.614) 8.851 19.806 ( 3.260 3.121 -7.614) 8.851 19.870 ( -3.436 -6.415 -8.984) 11.561 19.870 ( -3.436 6.415 -8.984) 11.561 20.471 ( 0.991 -1.744 -1.742) 2.656 20.471 ( 0.991 1.744 -1.742) 2.656 20.488 ( -0.750 -2.796 -1.871) 3.447 20.488 ( -0.750 2.796 -1.871) 3.447 20.801 ( 0.380 -1.483 2.330) 2.788 20.801 ( 0.380 1.483 2.330) 2.788 20.809 ( -0.388 -1.333 2.293) 2.680 20.809 ( -0.388 1.333 2.293) 2.680 ======================= Grid point 81 (31/40) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.178 ( 0.000 0.000 -9.401) 9.401 0.178 ( 0.000 0.000 9.401) 9.401 0.866 ( 0.000 0.000 -3.158) 3.158 0.866 ( 0.000 0.000 3.158) 3.158 0.990 ( 0.000 0.000 -7.336) 7.336 0.990 ( 0.000 0.000 7.336) 7.336 1.136 ( 0.000 0.000 -4.718) 4.718 1.136 ( 0.000 0.000 4.718) 4.718 1.178 ( 0.000 0.000 -6.402) 6.402 1.178 ( 0.000 0.000 6.402) 6.402 1.486 ( 0.000 0.000 -3.264) 3.264 1.486 ( 0.000 0.000 3.264) 3.264 1.544 ( 0.000 0.000 -12.540) 12.540 1.544 ( 0.000 0.000 12.540) 12.540 1.680 ( 0.000 0.000 -1.624) 1.624 1.680 ( 0.000 0.000 1.624) 1.624 1.727 ( 0.000 0.000 -3.424) 3.424 1.727 ( 0.000 0.000 3.424) 3.424 1.844 ( 0.000 0.000 -3.192) 3.192 1.844 ( 0.000 0.000 3.192) 3.192 1.988 ( 0.000 0.000 -1.372) 1.372 1.988 ( 0.000 0.000 1.372) 1.372 1.990 ( 0.000 0.000 -1.490) 1.490 1.990 ( 0.000 0.000 1.490) 1.490 2.008 ( 0.000 0.000 -1.095) 1.095 2.008 ( 0.000 0.000 1.095) 1.095 2.097 ( 0.000 0.000 -1.628) 1.628 2.097 ( 0.000 0.000 1.628) 1.628 2.159 ( 0.000 0.000 -3.636) 3.636 2.159 ( 0.000 0.000 3.636) 3.636 2.188 ( 0.000 0.000 -3.585) 3.585 2.188 ( 0.000 0.000 3.585) 3.585 2.215 ( 0.000 0.000 -0.260) 0.260 2.215 ( 0.000 0.000 0.260) 0.260 2.256 ( 0.000 0.000 -0.189) 0.189 2.256 ( 0.000 0.000 0.189) 0.189 2.398 ( 0.000 0.000 -1.365) 1.365 2.398 ( 0.000 0.000 1.365) 1.365 2.414 ( 0.000 0.000 -0.288) 0.288 2.414 ( 0.000 0.000 0.288) 0.288 2.522 ( 0.000 0.000 -1.093) 1.093 2.522 ( 0.000 0.000 1.093) 1.093 2.561 ( 0.000 0.000 -0.186) 0.186 2.561 ( 0.000 0.000 0.186) 0.186 2.715 ( 0.000 0.000 -0.357) 0.357 2.715 ( 0.000 0.000 0.357) 0.357 2.718 ( 0.000 0.000 -0.393) 0.393 2.718 ( 0.000 0.000 0.393) 0.393 2.809 ( 0.000 0.000 -0.453) 0.453 2.809 ( 0.000 0.000 0.453) 0.453 2.851 ( 0.000 0.000 -1.511) 1.511 2.851 ( 0.000 0.000 1.511) 1.511 2.926 ( 0.000 0.000 -0.316) 0.316 2.926 ( 0.000 0.000 0.316) 0.316 3.030 ( 0.000 0.000 -1.375) 1.375 3.030 ( 0.000 0.000 1.375) 1.375 3.092 ( 0.000 0.000 -0.009) 0.009 3.092 ( 0.000 0.000 0.009) 0.009 3.140 ( 0.000 0.000 -3.216) 3.216 3.140 ( 0.000 0.000 3.216) 3.216 3.236 ( 0.000 0.000 -1.775) 1.775 3.236 ( 0.000 0.000 1.775) 1.775 3.319 ( 0.000 0.000 -1.273) 1.273 3.319 ( 0.000 0.000 1.273) 1.273 3.633 ( 0.000 0.000 -0.459) 0.459 3.633 ( 0.000 0.000 0.459) 0.459 3.636 ( 0.000 0.000 -0.758) 0.758 3.636 ( 0.000 0.000 0.758) 0.758 3.661 ( 0.000 0.000 -0.178) 0.178 3.661 ( 0.000 0.000 0.178) 0.178 3.760 ( 0.000 0.000 -1.006) 1.006 3.760 ( 0.000 0.000 1.006) 1.006 3.767 ( 0.000 0.000 -4.986) 4.986 3.767 ( 0.000 0.000 4.986) 4.986 3.916 ( 0.000 0.000 -10.473) 10.473 3.916 ( 0.000 0.000 10.473) 10.473 4.082 ( 0.000 0.000 -0.445) 0.445 4.082 ( 0.000 0.000 0.445) 0.445 4.110 ( 0.000 0.000 -0.102) 0.102 4.110 ( 0.000 0.000 0.102) 0.102 4.423 ( 0.000 0.000 -1.849) 1.849 4.423 ( 0.000 0.000 1.849) 1.849 4.674 ( 0.000 0.000 -1.727) 1.727 4.674 ( 0.000 0.000 1.727) 1.727 5.595 ( 0.000 0.000 -0.173) 0.173 5.595 ( 0.000 0.000 0.173) 0.173 5.635 ( 0.000 0.000 -0.128) 0.128 5.635 ( 0.000 0.000 0.128) 0.128 6.385 ( 0.000 0.000 -1.324) 1.324 6.385 ( 0.000 0.000 1.324) 1.324 6.683 ( 0.000 0.000 -3.311) 3.311 6.683 ( 0.000 0.000 3.311) 3.311 7.459 ( 0.000 0.000 -0.064) 0.064 7.459 ( 0.000 0.000 0.064) 0.064 7.477 ( 0.000 0.000 -0.037) 0.037 7.477 ( 0.000 0.000 0.037) 0.037 7.540 ( 0.000 0.000 -5.041) 5.041 7.540 ( 0.000 0.000 5.041) 5.041 7.626 ( 0.000 0.000 -3.201) 3.201 7.626 ( 0.000 0.000 3.201) 3.201 8.764 ( 0.000 0.000 -1.068) 1.068 8.764 ( 0.000 0.000 1.068) 1.068 8.816 ( 0.000 0.000 -1.923) 1.923 8.816 ( 0.000 0.000 1.923) 1.923 9.019 ( 0.000 0.000 -2.821) 2.821 9.019 ( 0.000 0.000 2.821) 2.821 9.103 ( 0.000 0.000 -3.045) 3.045 9.103 ( 0.000 0.000 3.045) 3.045 9.773 ( 0.000 0.000 -4.694) 4.694 9.773 ( 0.000 0.000 4.694) 4.694 10.061 ( 0.000 0.000 -0.659) 0.659 10.061 ( 0.000 0.000 0.659) 0.659 17.894 ( 0.000 0.000 -3.532) 3.532 17.894 ( 0.000 0.000 3.532) 3.532 18.402 ( 0.000 0.000 -17.196) 17.196 18.402 ( 0.000 0.000 17.196) 17.196 18.886 ( 0.000 0.000 -0.111) 0.111 18.886 ( 0.000 0.000 0.111) 0.111 18.923 ( 0.000 0.000 -0.106) 0.106 18.923 ( 0.000 0.000 0.106) 0.106 18.982 ( 0.000 0.000 -0.021) 0.021 18.982 ( 0.000 0.000 0.021) 0.021 19.017 ( 0.000 0.000 -0.130) 0.130 19.017 ( 0.000 0.000 0.130) 0.130 20.544 ( 0.000 0.000 -0.224) 0.224 20.544 ( 0.000 0.000 0.224) 0.224 20.713 ( 0.000 0.000 -5.301) 5.301 20.713 ( 0.000 0.000 5.301) 5.301 21.039 ( 0.000 0.000 -5.447) 5.447 21.039 ( 0.000 0.000 5.447) 5.447 21.043 ( 0.000 0.000 -5.028) 5.028 21.043 ( 0.000 0.000 5.028) 5.028 ======================= Grid point 83 (32/40) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.162 ( -1.086 0.000 -4.841) 4.961 0.162 ( -1.086 0.000 4.841) 4.961 0.846 ( -1.217 0.000 -1.203) 1.711 0.846 ( -1.217 0.000 1.203) 1.711 0.995 ( 0.340 0.000 -3.940) 3.955 0.995 ( 0.340 0.000 3.940) 3.955 1.128 ( -0.519 0.000 -2.657) 2.707 1.128 ( -0.519 0.000 2.657) 2.707 1.264 ( 7.639 0.000 -3.423) 8.371 1.264 ( 7.639 0.000 3.423) 8.371 1.476 ( -6.783 0.000 -5.306) 8.612 1.476 ( -6.783 0.000 5.306) 8.612 1.491 ( 0.319 0.000 -1.657) 1.688 1.491 ( 0.319 0.000 1.657) 1.688 1.678 ( -0.111 0.000 -0.843) 0.850 1.678 ( -0.111 0.000 0.843) 0.850 1.713 ( -0.718 0.000 -3.311) 3.388 1.713 ( -0.718 0.000 3.311) 3.388 1.820 ( -0.836 0.000 -3.046) 3.159 1.820 ( -0.836 0.000 3.046) 3.159 1.992 ( 0.291 0.000 -1.069) 1.108 1.992 ( 0.291 0.000 1.069) 1.108 2.004 ( -0.368 0.000 -1.005) 1.070 2.004 ( -0.368 0.000 1.005) 1.070 2.059 ( 3.105 0.000 -3.667) 4.805 2.059 ( 3.105 0.000 3.667) 4.805 2.086 ( 0.860 0.000 -1.394) 1.638 2.086 ( 0.860 0.000 1.394) 1.638 2.165 ( 0.450 0.000 -2.732) 2.769 2.165 ( 0.450 0.000 2.732) 2.769 2.182 ( -0.474 0.000 -2.689) 2.730 2.182 ( -0.474 0.000 2.689) 2.730 2.183 ( -2.517 0.000 -2.118) 3.289 2.183 ( -2.517 0.000 2.118) 3.289 2.273 ( 0.741 0.000 -0.807) 1.095 2.273 ( 0.741 0.000 0.807) 1.095 2.400 ( 0.155 0.000 -0.676) 0.693 2.400 ( 0.155 0.000 0.676) 0.693 2.436 ( 2.341 0.000 -0.226) 2.352 2.436 ( 2.341 0.000 0.226) 2.352 2.491 ( -2.856 0.000 -1.532) 3.241 2.491 ( -2.856 0.000 1.532) 3.241 2.560 ( -0.092 0.000 -0.093) 0.131 2.560 ( -0.092 0.000 0.093) 0.131 2.713 ( -0.008 0.000 -0.888) 0.888 2.713 ( -0.008 0.000 0.888) 0.888 2.724 ( 0.190 0.000 -1.177) 1.192 2.724 ( 0.190 0.000 1.177) 1.192 2.814 ( 0.381 0.000 -0.649) 0.753 2.814 ( 0.381 0.000 0.649) 0.753 2.856 ( 0.338 0.000 -0.952) 1.010 2.856 ( 0.338 0.000 0.952) 1.010 2.926 ( 0.018 0.000 -0.158) 0.159 2.926 ( 0.018 0.000 0.158) 0.159 3.042 ( 1.195 0.000 -2.467) 2.741 3.042 ( 1.195 0.000 2.467) 2.741 3.092 ( 0.001 0.000 -0.005) 0.005 3.092 ( 0.001 0.000 0.005) 0.005 3.109 ( -2.476 0.000 -4.011) 4.714 3.109 ( -2.476 0.000 4.011) 4.714 3.249 ( 0.786 0.000 -1.453) 1.652 3.249 ( 0.786 0.000 1.453) 1.652 3.313 ( -0.416 0.000 -0.607) 0.736 3.313 ( -0.416 0.000 0.607) 0.736 3.633 ( -0.002 0.000 -0.135) 0.135 3.633 ( -0.002 0.000 0.135) 0.135 3.636 ( 0.027 0.000 -0.270) 0.271 3.636 ( 0.027 0.000 0.270) 0.271 3.662 ( 0.039 0.000 -0.161) 0.166 3.662 ( 0.039 0.000 0.161) 0.166 3.758 ( -0.122 0.000 -0.517) 0.532 3.758 ( -0.122 0.000 0.517) 0.532 3.807 ( 4.016 0.000 -6.572) 7.701 3.807 ( 4.016 0.000 6.572) 7.701 3.881 ( -3.664 0.000 -9.244) 9.943 3.881 ( -3.664 0.000 9.244) 9.943 4.088 ( 0.617 0.000 -0.378) 0.724 4.088 ( 0.617 0.000 0.378) 0.724 4.104 ( -0.564 0.000 -0.238) 0.613 4.104 ( -0.564 0.000 0.238) 0.613 4.427 ( 0.308 0.000 -0.964) 1.012 4.427 ( 0.308 0.000 0.964) 1.012 4.672 ( -0.160 0.000 -0.891) 0.906 4.672 ( -0.160 0.000 0.891) 0.906 5.595 ( 0.000 0.000 -0.087) 0.087 5.595 ( 0.000 0.000 0.087) 0.087 5.635 ( -0.000 0.000 -0.064) 0.064 5.635 ( -0.000 0.000 0.064) 0.064 6.385 ( 0.002 0.000 -0.660) 0.660 6.385 ( 0.002 0.000 0.660) 0.660 6.684 ( 0.074 0.000 -1.658) 1.659 6.684 ( 0.074 0.000 1.658) 1.659 7.459 ( 0.000 0.000 -0.032) 0.032 7.459 ( 0.000 0.000 0.032) 0.032 7.477 ( -0.000 0.000 -0.018) 0.018 7.477 ( -0.000 0.000 0.018) 0.018 7.558 ( 1.918 0.000 -4.733) 5.106 7.558 ( 1.918 0.000 4.733) 5.106 7.601 ( -2.397 0.000 -3.850) 4.535 7.601 ( -2.397 0.000 3.850) 4.535 8.781 ( 1.578 0.000 -1.391) 2.104 8.781 ( 1.578 0.000 1.391) 2.104 8.807 ( -1.051 0.000 -1.745) 2.037 8.807 ( -1.051 0.000 1.745) 2.037 9.022 ( 0.227 0.000 -1.541) 1.558 9.022 ( 0.227 0.000 1.541) 1.558 9.100 ( -0.250 0.000 -1.667) 1.686 9.100 ( -0.250 0.000 1.667) 1.686 9.773 ( -0.007 0.000 -2.360) 2.360 9.773 ( -0.007 0.000 2.360) 2.360 10.060 ( -0.057 0.000 -0.337) 0.342 10.060 ( -0.057 0.000 0.337) 0.342 17.923 ( 2.175 0.000 -2.441) 3.270 17.923 ( 2.175 0.000 2.441) 3.270 18.360 ( -3.068 0.000 -9.160) 9.660 18.360 ( -3.068 0.000 9.160) 9.660 18.886 ( 0.004 0.000 -0.056) 0.056 18.886 ( 0.004 0.000 0.056) 0.056 18.923 ( -0.009 0.000 -0.053) 0.054 18.923 ( -0.009 0.000 0.053) 0.054 18.982 ( 0.010 0.000 -0.012) 0.016 18.982 ( 0.010 0.000 0.012) 0.016 19.017 ( -0.005 0.000 -0.065) 0.066 19.017 ( -0.005 0.000 0.065) 0.066 20.585 ( 3.702 0.000 -2.125) 4.269 20.585 ( 3.702 0.000 2.125) 4.269 20.681 ( -3.085 0.000 -4.238) 5.242 20.681 ( -3.085 0.000 4.238) 5.242 21.040 ( 0.066 0.000 -3.507) 3.508 21.040 ( 0.066 0.000 3.507) 3.508 21.042 ( -0.006 0.000 -3.328) 3.328 21.042 ( -0.006 0.000 3.328) 3.328 ======================= Grid point 87 (33/40) ======================= q-point: ( 0.00 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 0.000 13.925 -3.888) 14.458 0.347 ( 0.000 13.925 3.888) 14.458 0.787 ( 0.000 -3.427 -0.830) 3.526 0.787 ( 0.000 -3.427 0.830) 3.526 1.127 ( 0.000 11.464 -4.243) 12.224 1.127 ( 0.000 11.464 4.243) 12.224 1.178 ( 0.000 1.114 -6.195) 6.294 1.178 ( 0.000 1.114 6.195) 6.294 1.260 ( 0.000 7.570 -4.553) 8.834 1.260 ( 0.000 7.570 4.553) 8.834 1.511 ( 0.000 1.369 -8.478) 8.588 1.511 ( 0.000 1.369 8.478) 8.588 1.622 ( 0.000 4.582 -3.431) 5.725 1.622 ( 0.000 4.582 3.431) 5.725 1.663 ( 0.000 6.982 -0.139) 6.984 1.663 ( 0.000 6.982 0.139) 6.984 1.801 ( 0.000 -3.894 -2.072) 4.411 1.801 ( 0.000 -3.894 2.072) 4.411 1.845 ( 0.000 4.777 -2.053) 5.199 1.845 ( 0.000 4.777 2.053) 5.199 1.932 ( 0.000 -2.551 -0.345) 2.574 1.932 ( 0.000 -2.551 0.345) 2.574 1.997 ( 0.000 1.048 -1.510) 1.838 1.997 ( 0.000 1.048 1.510) 1.838 2.038 ( 0.000 1.765 -1.963) 2.640 2.038 ( 0.000 1.765 1.963) 2.640 2.089 ( 0.000 -0.833 -1.711) 1.903 2.089 ( 0.000 -0.833 1.711) 1.903 2.169 ( 0.000 -1.355 -2.667) 2.992 2.169 ( 0.000 -1.355 2.667) 2.992 2.186 ( 0.000 -0.213 -2.530) 2.539 2.186 ( 0.000 -0.213 2.530) 2.539 2.201 ( 0.000 0.959 -0.674) 1.172 2.201 ( 0.000 0.959 0.674) 1.172 2.222 ( 0.000 -2.724 -0.604) 2.790 2.222 ( 0.000 -2.724 0.604) 2.790 2.330 ( 0.000 -5.692 -2.152) 6.085 2.330 ( 0.000 -5.692 2.152) 6.085 2.357 ( 0.000 -4.583 -0.508) 4.611 2.357 ( 0.000 -4.583 0.508) 4.611 2.537 ( 0.000 1.721 -0.607) 1.825 2.537 ( 0.000 1.721 0.607) 1.825 2.600 ( 0.000 1.368 -0.088) 1.371 2.600 ( 0.000 1.368 0.088) 1.371 2.677 ( 0.000 -6.209 -0.130) 6.210 2.677 ( 0.000 -6.209 0.130) 6.210 2.706 ( 0.000 -2.833 -0.472) 2.872 2.706 ( 0.000 -2.833 0.472) 2.872 2.765 ( 0.000 -0.608 -0.592) 0.849 2.765 ( 0.000 -0.608 0.592) 0.849 2.822 ( 0.000 2.745 -2.209) 3.524 2.822 ( 0.000 2.745 2.209) 3.524 3.009 ( 0.000 3.199 -1.729) 3.637 3.009 ( 0.000 3.199 1.729) 3.637 3.090 ( 0.000 5.649 -1.091) 5.753 3.090 ( 0.000 5.649 1.091) 5.753 3.113 ( 0.000 1.397 -0.584) 1.515 3.113 ( 0.000 1.397 0.584) 1.515 3.161 ( 0.000 2.449 -2.182) 3.280 3.161 ( 0.000 2.449 2.182) 3.280 3.239 ( 0.000 0.770 -1.870) 2.023 3.239 ( 0.000 0.770 1.870) 2.023 3.320 ( 0.000 0.427 -0.776) 0.886 3.320 ( 0.000 0.427 0.776) 0.886 3.649 ( 0.000 0.326 -1.509) 1.544 3.649 ( 0.000 0.326 1.509) 1.544 3.668 ( 0.000 0.950 -0.775) 1.226 3.668 ( 0.000 0.950 0.775) 1.226 3.721 ( 0.000 -2.406 -3.468) 4.221 3.721 ( 0.000 -2.406 3.468) 4.221 3.797 ( 0.000 5.677 -2.382) 6.156 3.797 ( 0.000 5.677 2.382) 6.156 3.870 ( 0.000 10.195 -2.637) 10.531 3.870 ( 0.000 10.195 2.637) 10.531 3.946 ( 0.000 11.801 -2.444) 12.051 3.946 ( 0.000 11.801 2.444) 12.051 4.138 ( 0.000 5.383 -0.060) 5.384 4.138 ( 0.000 5.383 0.060) 5.384 4.189 ( 0.000 7.294 -3.404) 8.049 4.189 ( 0.000 7.294 3.404) 8.049 4.389 ( 0.000 -3.049 -2.043) 3.671 4.389 ( 0.000 -3.049 2.043) 3.671 4.621 ( 0.000 -5.191 -1.918) 5.534 4.621 ( 0.000 -5.191 1.918) 5.534 5.591 ( 0.000 -0.375 -0.118) 0.393 5.591 ( 0.000 -0.375 0.118) 0.393 5.633 ( 0.000 -0.302 -0.006) 0.302 5.633 ( 0.000 -0.302 0.006) 0.302 6.390 ( 0.000 0.606 -1.210) 1.353 6.390 ( 0.000 0.606 1.210) 1.353 6.659 ( 0.000 -2.381 -2.770) 3.652 6.659 ( 0.000 -2.381 2.770) 3.652 7.458 ( 0.000 -0.298 -1.383) 1.415 7.458 ( 0.000 -0.298 1.383) 1.415 7.479 ( 0.000 -0.016 -0.873) 0.873 7.479 ( 0.000 -0.016 0.873) 0.873 7.601 ( 0.000 6.137 -3.143) 6.895 7.601 ( 0.000 6.137 3.143) 6.895 7.671 ( 0.000 5.060 -2.291) 5.554 7.671 ( 0.000 5.060 2.291) 5.554 8.754 ( 0.000 -0.964 -1.033) 1.413 8.754 ( 0.000 -0.964 1.033) 1.413 8.801 ( 0.000 -1.544 -2.045) 2.562 8.801 ( 0.000 -1.544 2.045) 2.562 8.962 ( 0.000 -5.793 -2.472) 6.298 8.962 ( 0.000 -5.793 2.472) 6.298 9.044 ( 0.000 -6.093 -2.576) 6.615 9.044 ( 0.000 -6.093 2.576) 6.615 9.749 ( 0.000 -2.375 -4.150) 4.782 9.749 ( 0.000 -2.375 4.150) 4.782 10.016 ( 0.000 -4.536 -0.823) 4.610 10.016 ( 0.000 -4.536 0.823) 4.610 17.793 ( 0.000 -9.176 -2.770) 9.585 17.793 ( 0.000 -9.176 2.770) 9.585 18.112 ( 0.000 -20.905 -8.295) 22.490 18.112 ( 0.000 -20.905 8.295) 22.490 19.032 ( 0.000 10.201 -0.141) 10.202 19.032 ( 0.000 10.201 0.141) 10.202 19.064 ( 0.000 9.957 -1.969) 10.150 19.064 ( 0.000 9.957 1.969) 10.150 19.104 ( 0.000 8.979 -0.435) 8.990 19.104 ( 0.000 8.979 0.435) 8.990 19.169 ( 0.000 18.242 -8.987) 20.335 19.169 ( 0.000 18.242 8.987) 20.335 20.539 ( 0.000 -0.571 -0.377) 0.684 20.539 ( 0.000 -0.571 0.377) 0.684 20.698 ( 0.000 -1.701 -4.978) 5.260 20.698 ( 0.000 -1.701 4.978) 5.260 21.006 ( 0.000 -3.256 -5.006) 5.972 21.006 ( 0.000 -3.256 5.006) 5.972 21.011 ( 0.000 -3.144 -4.351) 5.368 21.011 ( 0.000 -3.144 4.351) 5.368 ======================= Grid point 89 (34/40) ======================= q-point: ( 0.33 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( -0.631 14.239 -1.826) 14.369 0.337 ( -0.631 14.239 1.826) 14.369 0.777 ( -0.635 -3.147 -0.769) 3.301 0.777 ( -0.635 -3.147 0.769) 3.301 1.127 ( 0.459 10.907 -5.121) 12.058 1.127 ( 0.459 10.907 5.121) 12.058 1.173 ( -1.060 2.715 -2.903) 4.113 1.173 ( -1.060 2.715 2.903) 4.113 1.340 ( 8.461 5.327 -0.616) 10.017 1.340 ( 8.461 5.327 0.616) 10.017 1.487 ( -5.485 3.217 -3.965) 7.494 1.487 ( -5.485 3.217 3.965) 7.494 1.591 ( -1.186 7.687 -2.242) 8.095 1.591 ( -1.186 7.687 2.242) 8.095 1.669 ( 0.250 2.230 -6.972) 7.324 1.669 ( 0.250 2.230 6.972) 7.324 1.729 ( -3.298 -0.665 -3.308) 4.718 1.729 ( -3.298 -0.665 3.308) 4.718 1.855 ( 0.336 1.396 -1.191) 1.865 1.855 ( 0.336 1.396 1.191) 1.865 1.959 ( 0.596 -2.165 -1.672) 2.800 1.959 ( 0.596 -2.165 1.672) 2.800 1.990 ( -0.486 0.306 -1.745) 1.837 1.990 ( -0.486 0.306 1.745) 1.837 2.071 ( 1.718 0.062 -2.481) 3.019 2.071 ( 1.718 0.062 2.481) 3.019 2.105 ( 2.678 1.163 -0.670) 2.996 2.105 ( 2.678 1.163 0.670) 2.996 2.153 ( -1.447 -0.342 -2.244) 2.692 2.153 ( -1.447 -0.342 2.244) 2.692 2.179 ( -0.450 -0.410 -0.090) 0.615 2.179 ( -0.450 -0.410 0.090) 0.615 2.192 ( -0.795 1.714 -0.344) 1.921 2.192 ( -0.795 1.714 0.344) 1.921 2.237 ( 0.720 -3.528 -0.654) 3.660 2.237 ( 0.720 -3.528 0.654) 3.660 2.327 ( -0.102 -5.087 -0.741) 5.142 2.327 ( -0.102 -5.087 0.741) 5.142 2.374 ( 1.117 -5.221 -0.996) 5.431 2.374 ( 1.117 -5.221 0.996) 5.431 2.516 ( -1.481 1.803 -0.899) 2.501 2.516 ( -1.481 1.803 0.899) 2.501 2.598 ( -0.156 1.070 -0.626) 1.250 2.598 ( -0.156 1.070 0.626) 1.250 2.680 ( 0.285 -6.237 -0.375) 6.254 2.680 ( 0.285 -6.237 0.375) 6.254 2.696 ( -0.580 -2.362 -0.954) 2.613 2.696 ( -0.580 -2.362 0.954) 2.613 2.787 ( 1.552 0.626 -0.541) 1.758 2.787 ( 1.552 0.626 0.541) 1.758 2.821 ( -0.162 1.589 -1.619) 2.274 2.821 ( -0.162 1.589 1.619) 2.274 3.011 ( 0.164 3.243 -1.320) 3.506 3.011 ( 0.164 3.243 1.320) 3.506 3.090 ( -0.127 2.574 -1.500) 2.982 3.090 ( -0.127 2.574 1.500) 2.982 3.110 ( -0.264 3.715 -1.406) 3.981 3.110 ( -0.264 3.715 1.406) 3.981 3.137 ( -1.373 2.839 -1.570) 3.523 3.137 ( -1.373 2.839 1.570) 3.523 3.255 ( 0.904 0.937 -1.245) 1.802 3.255 ( 0.904 0.937 1.245) 1.802 3.317 ( -0.239 0.596 -0.340) 0.726 3.317 ( -0.239 0.596 0.340) 0.726 3.649 ( 0.005 0.289 -0.767) 0.820 3.649 ( 0.005 0.289 0.767) 0.820 3.667 ( -0.024 0.904 -0.391) 0.985 3.667 ( -0.024 0.904 0.391) 0.985 3.745 ( 2.139 -1.128 -3.526) 4.276 3.745 ( 2.139 -1.128 3.526) 4.276 3.787 ( -1.216 1.423 -2.858) 3.416 3.787 ( -1.216 1.423 2.858) 3.416 3.864 ( -0.442 11.654 -1.418) 11.748 3.864 ( -0.442 11.654 1.418) 11.748 3.942 ( -0.285 13.045 -1.192) 13.103 3.942 ( -0.285 13.045 1.192) 13.103 4.150 ( 1.225 6.067 -1.170) 6.299 4.150 ( 1.225 6.067 1.170) 6.299 4.176 ( -1.225 6.778 -2.552) 7.346 4.176 ( -1.225 6.778 2.552) 7.346 4.393 ( 0.264 -3.108 -1.070) 3.297 4.393 ( 0.264 -3.108 1.070) 3.297 4.619 ( -0.102 -5.108 -0.986) 5.204 4.619 ( -0.102 -5.108 0.986) 5.204 5.591 ( 0.002 -0.373 -0.059) 0.378 5.591 ( 0.002 -0.373 0.059) 0.378 5.632 ( -0.002 -0.303 -0.004) 0.303 5.632 ( -0.002 -0.303 0.004) 0.303 6.390 ( -0.004 0.599 -0.603) 0.850 6.390 ( -0.004 0.599 0.603) 0.850 6.660 ( 0.061 -2.399 -1.385) 2.771 6.660 ( 0.061 -2.399 1.385) 2.771 7.463 ( 0.522 -0.165 -1.232) 1.348 7.463 ( 0.522 -0.165 1.232) 1.348 7.474 ( -0.529 -0.156 -0.975) 1.120 7.474 ( -0.529 -0.156 0.975) 1.120 7.615 ( 1.487 5.721 -2.946) 6.604 7.615 ( 1.487 5.721 2.946) 6.604 7.652 ( -1.851 5.632 -2.547) 6.452 7.652 ( -1.851 5.632 2.547) 6.452 8.768 ( 1.283 -1.270 -1.228) 2.183 8.768 ( 1.283 -1.270 1.228) 2.183 8.793 ( -0.833 -1.345 -1.692) 2.317 8.793 ( -0.833 -1.345 1.692) 2.317 8.964 ( 0.162 -5.878 -1.327) 6.028 8.964 ( 0.162 -5.878 1.327) 6.028 9.041 ( -0.217 -6.052 -1.388) 6.213 9.041 ( -0.217 -6.052 1.388) 6.213 9.749 ( -0.011 -2.378 -2.084) 3.162 9.749 ( -0.011 -2.378 2.084) 3.162 10.015 ( -0.041 -4.514 -0.416) 4.534 10.015 ( -0.041 -4.514 0.416) 4.534 17.812 ( 1.389 -9.940 -1.777) 10.193 17.812 ( 1.389 -9.940 1.777) 10.193 18.093 ( -1.473 -19.879 -4.550) 20.446 18.093 ( -1.473 -19.879 4.550) 20.446 19.034 ( 0.081 9.770 -0.072) 9.771 19.034 ( 0.081 9.770 0.072) 9.771 19.077 ( 1.409 10.855 -2.370) 11.200 19.077 ( 1.409 10.855 2.370) 11.200 19.100 ( -0.582 9.859 -0.804) 9.909 19.100 ( -0.582 9.859 0.804) 9.909 19.148 ( -1.617 16.773 -5.187) 17.631 19.148 ( -1.617 16.773 5.187) 17.631 20.575 ( 3.235 -1.017 -1.944) 3.909 20.575 ( 3.235 -1.017 1.944) 3.909 20.670 ( -2.650 -1.303 -3.870) 4.868 20.670 ( -2.650 -1.303 3.870) 4.868 21.008 ( 0.141 -3.215 -4.493) 5.526 21.008 ( 0.141 -3.215 4.493) 5.526 21.010 ( -0.093 -3.205 -4.180) 5.268 21.010 ( -0.093 -3.205 4.180) 5.268 ======================= Grid point 93 (35/40) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.000 15.391 -1.071) 15.428 0.634 ( 0.000 15.391 1.071) 15.428 0.807 ( 0.000 5.572 -1.702) 5.826 0.807 ( 0.000 5.572 1.702) 5.826 1.216 ( 0.000 3.855 -5.141) 6.426 1.216 ( 0.000 3.855 5.141) 6.426 1.330 ( 0.000 5.709 -4.600) 7.332 1.330 ( 0.000 5.709 4.600) 7.332 1.376 ( 0.000 6.396 -3.616) 7.347 1.376 ( 0.000 6.396 3.616) 7.347 1.510 ( 0.000 0.325 -4.140) 4.153 1.510 ( 0.000 0.325 4.140) 4.153 1.696 ( 0.000 -4.102 -0.271) 4.111 1.696 ( 0.000 -4.102 0.271) 4.111 1.754 ( 0.000 -2.086 -0.075) 2.088 1.754 ( 0.000 -2.086 0.075) 2.088 1.800 ( 0.000 8.187 -2.865) 8.674 1.800 ( 0.000 8.187 2.865) 8.674 1.840 ( 0.000 -0.639 -1.290) 1.439 1.840 ( 0.000 -0.639 1.290) 1.439 1.944 ( 0.000 0.956 -1.060) 1.427 1.944 ( 0.000 0.956 1.060) 1.427 2.011 ( 0.000 -5.266 -1.034) 5.366 2.011 ( 0.000 -5.266 1.034) 5.366 2.053 ( 0.000 0.133 -2.068) 2.072 2.053 ( 0.000 0.133 2.068) 2.072 2.070 ( 0.000 1.559 -1.848) 2.418 2.070 ( 0.000 1.559 1.848) 2.418 2.139 ( 0.000 1.998 -0.737) 2.129 2.139 ( 0.000 1.998 0.737) 2.129 2.189 ( 0.000 0.041 -0.170) 0.175 2.189 ( 0.000 0.041 0.170) 0.175 2.211 ( 0.000 -2.319 -1.083) 2.559 2.211 ( 0.000 -2.319 1.083) 2.559 2.231 ( 0.000 1.181 -1.746) 2.108 2.231 ( 0.000 1.181 1.746) 2.108 2.248 ( 0.000 0.018 -0.407) 0.407 2.248 ( 0.000 0.018 0.407) 0.407 2.296 ( 0.000 1.697 -1.897) 2.546 2.296 ( 0.000 1.697 1.897) 2.546 2.517 ( 0.000 -5.251 -0.254) 5.257 2.517 ( 0.000 -5.251 0.254) 5.257 2.574 ( 0.000 -1.828 -3.437) 3.893 2.574 ( 0.000 -1.828 3.437) 3.893 2.622 ( 0.000 1.918 -2.242) 2.950 2.622 ( 0.000 1.918 2.242) 2.950 2.666 ( 0.000 -0.870 -0.379) 0.949 2.666 ( 0.000 -0.870 0.379) 0.949 2.761 ( 0.000 -0.321 -0.049) 0.325 2.761 ( 0.000 -0.321 0.049) 0.325 2.900 ( 0.000 4.270 -1.810) 4.638 2.900 ( 0.000 4.270 1.810) 4.638 3.061 ( 0.000 2.360 -2.220) 3.240 3.061 ( 0.000 2.360 2.220) 3.240 3.112 ( 0.000 -1.139 -0.704) 1.339 3.112 ( 0.000 -1.139 0.704) 1.339 3.191 ( 0.000 4.134 -0.946) 4.241 3.191 ( 0.000 4.134 0.946) 4.241 3.233 ( 0.000 4.320 -0.759) 4.386 3.233 ( 0.000 4.320 0.759) 4.386 3.280 ( 0.000 3.721 -2.544) 4.508 3.280 ( 0.000 3.721 2.544) 4.508 3.337 ( 0.000 1.124 -0.180) 1.138 3.337 ( 0.000 1.124 0.180) 1.138 3.636 ( 0.000 -2.673 -0.565) 2.732 3.636 ( 0.000 -2.673 0.565) 2.732 3.651 ( 0.000 -2.851 -1.309) 3.137 3.651 ( 0.000 -2.851 1.309) 3.137 3.683 ( 0.000 -0.278 -1.385) 1.412 3.683 ( 0.000 -0.278 1.385) 1.412 3.741 ( 0.000 -4.952 -5.155) 7.148 3.741 ( 0.000 -4.952 5.155) 7.148 4.152 ( 0.000 7.826 -3.216) 8.461 4.152 ( 0.000 7.826 3.216) 8.461 4.240 ( 0.000 8.588 -1.768) 8.768 4.240 ( 0.000 8.588 1.768) 8.768 4.265 ( 0.000 10.785 -5.920) 12.303 4.265 ( 0.000 10.785 5.920) 12.303 4.333 ( 0.000 3.238 -0.457) 3.270 4.333 ( 0.000 3.238 0.457) 3.270 4.433 ( 0.000 16.823 -5.175) 17.601 4.433 ( 0.000 16.823 5.175) 17.601 4.521 ( 0.000 -1.927 -2.555) 3.200 4.521 ( 0.000 -1.927 2.555) 3.200 5.582 ( 0.000 -0.450 -0.013) 0.450 5.582 ( 0.000 -0.450 0.013) 0.450 5.622 ( 0.000 -0.823 -0.178) 0.842 5.622 ( 0.000 -0.823 0.178) 0.842 6.409 ( 0.000 1.342 -0.899) 1.615 6.409 ( 0.000 1.342 0.899) 1.615 6.602 ( 0.000 -3.413 -1.586) 3.763 6.602 ( 0.000 -3.413 1.586) 3.763 7.449 ( 0.000 -0.601 -1.970) 2.059 7.449 ( 0.000 -0.601 1.970) 2.059 7.469 ( 0.000 -1.010 -1.577) 1.873 7.469 ( 0.000 -1.010 1.577) 1.873 7.758 ( 0.000 9.911 -1.571) 10.035 7.758 ( 0.000 9.911 1.571) 10.035 7.813 ( 0.000 9.339 -0.970) 9.389 7.813 ( 0.000 9.339 0.970) 9.389 8.734 ( 0.000 -1.015 -0.869) 1.336 8.734 ( 0.000 -1.015 0.869) 1.336 8.759 ( 0.000 -3.303 -2.847) 4.361 8.759 ( 0.000 -3.303 2.847) 4.361 8.817 ( 0.000 -8.493 -2.334) 8.808 8.817 ( 0.000 -8.493 2.334) 8.808 8.887 ( 0.000 -9.757 -1.670) 9.899 8.887 ( 0.000 -9.757 1.670) 9.899 9.695 ( 0.000 -2.983 -2.877) 4.144 9.695 ( 0.000 -2.983 2.877) 4.144 9.902 ( 0.000 -7.025 -1.052) 7.104 9.902 ( 0.000 -7.025 1.052) 7.104 17.605 ( 0.000 -9.514 -1.511) 9.634 17.605 ( 0.000 -9.514 1.511) 9.634 17.749 ( 0.000 -16.263 -3.050) 16.547 17.749 ( 0.000 -16.263 3.050) 16.547 19.253 ( 0.000 12.334 -0.079) 12.334 19.253 ( 0.000 12.334 0.079) 12.334 19.296 ( 0.000 13.251 -4.530) 14.003 19.296 ( 0.000 13.251 4.530) 14.003 19.325 ( 0.000 13.451 -0.781) 13.474 19.325 ( 0.000 13.451 0.781) 13.474 19.482 ( 0.000 13.609 -12.068) 18.189 19.482 ( 0.000 13.609 12.068) 18.189 20.518 ( 0.000 -1.826 -0.727) 1.965 20.518 ( 0.000 -1.826 0.727) 1.965 20.644 ( 0.000 -4.062 -3.932) 5.653 20.644 ( 0.000 -4.062 3.932) 5.653 20.928 ( 0.000 -4.547 -3.430) 5.695 20.928 ( 0.000 -4.547 3.430) 5.695 20.936 ( 0.000 -4.337 -3.197) 5.388 20.936 ( 0.000 -4.337 3.197) 5.388 ======================= Grid point 95 (36/40) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( -0.187 15.787 -0.990) 15.819 0.631 ( -0.187 15.787 0.990) 15.819 0.797 ( -0.694 5.290 -1.788) 5.627 0.797 ( -0.694 5.290 1.788) 5.627 1.217 ( 0.176 3.974 -3.073) 5.026 1.217 ( 0.176 3.974 3.073) 5.026 1.339 ( -1.499 7.337 -2.335) 7.845 1.339 ( -1.499 7.337 2.335) 7.845 1.407 ( 6.190 3.699 -1.765) 7.424 1.407 ( 6.190 3.699 1.765) 7.424 1.526 ( -0.986 0.223 -2.703) 2.886 1.526 ( -0.986 0.223 2.703) 2.886 1.667 ( -3.157 -3.153 -0.599) 4.502 1.667 ( -3.157 -3.153 0.599) 4.502 1.740 ( 0.610 0.753 -1.988) 2.212 1.740 ( 0.610 0.753 1.988) 2.212 1.783 ( -0.421 8.296 -0.868) 8.352 1.783 ( -0.421 8.296 0.868) 8.352 1.826 ( -2.054 -1.442 -1.684) 3.022 1.826 ( -2.054 -1.442 1.684) 3.022 1.942 ( -0.424 -0.470 -1.104) 1.272 1.942 ( -0.424 -0.470 1.104) 1.272 1.998 ( 0.336 -3.069 -2.804) 4.170 1.998 ( 0.336 -3.069 2.804) 4.170 2.047 ( -0.895 -1.147 -2.052) 2.516 2.047 ( -0.895 -1.147 2.052) 2.516 2.095 ( 1.383 -2.485 -1.447) 3.191 2.095 ( 1.383 -2.485 1.447) 3.191 2.126 ( -0.835 1.150 -0.992) 1.733 2.126 ( -0.835 1.150 0.992) 1.733 2.200 ( 0.451 0.649 -0.466) 0.918 2.200 ( 0.451 0.649 0.466) 0.918 2.223 ( 1.167 -0.970 -0.289) 1.544 2.223 ( 1.167 -0.970 0.289) 1.544 2.240 ( -0.316 -0.183 -0.272) 0.455 2.240 ( -0.316 -0.183 0.272) 0.455 2.264 ( 1.936 3.597 -1.307) 4.290 2.264 ( 1.936 3.597 1.307) 4.290 2.299 ( 0.215 0.724 -1.641) 1.806 2.299 ( 0.215 0.724 1.641) 1.806 2.516 ( 0.051 -5.542 -0.870) 5.610 2.516 ( 0.051 -5.542 0.870) 5.610 2.549 ( -1.991 0.282 -2.422) 3.148 2.549 ( -1.991 0.282 2.422) 3.148 2.621 ( 0.133 -0.278 -1.210) 1.249 2.621 ( 0.133 -0.278 1.210) 1.249 2.661 ( -0.306 -0.886 -0.261) 0.973 2.661 ( -0.306 -0.886 0.261) 0.973 2.809 ( 4.255 1.018 -1.140) 4.522 2.809 ( 4.255 1.018 1.140) 4.522 2.876 ( -2.815 3.194 -1.235) 4.433 2.876 ( -2.815 3.194 1.235) 4.433 3.061 ( 0.245 2.234 -2.185) 3.134 3.061 ( 0.245 2.234 2.185) 3.134 3.100 ( -1.108 -0.350 -1.555) 1.942 3.100 ( -1.108 -0.350 1.555) 1.942 3.182 ( -0.229 3.129 -0.905) 3.266 3.182 ( -0.229 3.129 0.905) 3.266 3.234 ( -0.179 5.982 -0.729) 6.029 3.234 ( -0.179 5.982 0.729) 6.029 3.291 ( 0.760 2.750 -1.252) 3.116 3.291 ( 0.760 2.750 1.252) 3.116 3.335 ( -0.137 1.135 -0.130) 1.150 3.335 ( -0.137 1.135 0.130) 1.150 3.639 ( 0.114 -1.367 -0.399) 1.429 3.639 ( 0.114 -1.367 0.399) 1.429 3.662 ( 0.917 -3.296 -2.131) 4.031 3.662 ( 0.917 -3.296 2.131) 4.031 3.689 ( 0.979 -1.919 -0.450) 2.201 3.689 ( 0.979 -1.919 0.450) 2.201 3.722 ( -1.994 -4.297 -4.213) 6.339 3.722 ( -1.994 -4.297 4.213) 6.339 4.166 ( 1.536 8.056 -3.193) 8.801 4.166 ( 1.536 8.056 3.193) 8.801 4.204 ( -2.396 10.109 -3.209) 10.874 4.204 ( -2.396 10.109 3.209) 10.874 4.296 ( 1.795 5.631 -3.287) 6.762 4.296 ( 1.795 5.631 3.287) 6.762 4.326 ( -0.750 7.031 -1.187) 7.170 4.326 ( -0.750 7.031 1.187) 7.170 4.433 ( -0.013 16.573 -2.671) 16.786 4.433 ( -0.013 16.573 2.671) 16.786 4.521 ( -0.025 -2.042 -1.367) 2.458 4.521 ( -0.025 -2.042 1.367) 2.458 5.582 ( 0.003 -0.450 -0.008) 0.450 5.582 ( 0.003 -0.450 0.008) 0.450 5.622 ( -0.003 -0.822 -0.089) 0.827 5.622 ( -0.003 -0.822 0.089) 0.827 6.409 ( -0.009 1.344 -0.448) 1.417 6.409 ( -0.009 1.344 0.448) 1.417 6.602 ( 0.032 -3.438 -0.792) 3.528 6.602 ( 0.032 -3.438 0.792) 3.528 7.454 ( 0.477 -0.684 -1.843) 2.023 7.454 ( 0.477 -0.684 1.843) 2.023 7.464 ( -0.485 -0.913 -1.647) 1.944 7.464 ( -0.485 -0.913 1.647) 1.944 7.765 ( 0.569 9.614 -1.063) 9.689 7.765 ( 0.569 9.614 1.063) 9.689 7.804 ( -0.723 9.766 -0.769) 9.823 7.804 ( -0.723 9.766 0.769) 9.823 8.738 ( 0.286 -1.908 -0.593) 2.019 8.738 ( 0.286 -1.908 0.593) 2.019 8.760 ( 0.100 -2.231 -1.678) 2.793 8.760 ( 0.100 -2.231 1.678) 2.793 8.816 ( -0.050 -8.846 -1.290) 8.939 8.816 ( -0.050 -8.846 1.290) 8.939 8.885 ( -0.157 -9.734 -0.878) 9.775 8.885 ( -0.157 -9.734 0.878) 9.775 9.695 ( -0.008 -2.976 -1.441) 3.306 9.695 ( -0.008 -2.976 1.441) 3.306 9.902 ( -0.013 -7.010 -0.527) 7.030 9.902 ( -0.013 -7.010 0.527) 7.030 17.612 ( 0.518 -9.930 -0.881) 9.983 17.612 ( 0.518 -9.930 0.881) 9.983 17.742 ( -0.506 -15.852 -1.650) 15.946 17.742 ( -0.506 -15.852 1.650) 15.946 19.251 ( -0.139 12.411 -0.230) 12.414 19.251 ( -0.139 12.411 0.230) 12.414 19.306 ( 0.392 13.004 -1.153) 13.061 19.306 ( 0.392 13.004 1.153) 13.061 19.341 ( 1.829 13.942 -3.341) 14.453 19.341 ( 1.829 13.942 3.341) 14.453 19.451 ( -2.652 13.499 -7.892) 15.860 19.451 ( -2.652 13.499 7.892) 15.860 20.542 ( 2.036 -2.571 -1.426) 3.576 20.542 ( 2.036 -2.571 1.426) 3.576 20.626 ( -1.553 -3.432 -2.805) 4.696 20.626 ( -1.553 -3.432 2.805) 4.696 20.930 ( 0.189 -4.519 -3.210) 5.546 20.930 ( 0.189 -4.519 3.210) 5.546 20.934 ( -0.184 -4.400 -3.097) 5.384 20.934 ( -0.184 -4.400 3.097) 5.384 ======================= Grid point 99 (37/40) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 0.000 11.563 -0.950) 11.602 0.897 ( 0.000 11.563 0.950) 11.602 0.968 ( 0.000 9.949 -0.116) 9.950 0.968 ( 0.000 9.950 0.116) 9.950 1.316 ( 0.000 6.078 -3.348) 6.939 1.316 ( 0.000 6.078 3.348) 6.939 1.352 ( 0.000 -2.296 -0.828) 2.441 1.352 ( 0.000 -2.296 0.828) 2.441 1.487 ( 0.000 3.781 -1.171) 3.958 1.487 ( 0.000 3.781 1.171) 3.958 1.499 ( 0.000 -0.647 -1.880) 1.988 1.499 ( 0.000 -0.647 1.880) 1.988 1.632 ( 0.000 -2.785 -2.065) 3.467 1.632 ( 0.000 -2.785 2.065) 3.467 1.707 ( 0.000 -1.045 -1.568) 1.884 1.707 ( 0.000 -1.045 1.568) 1.884 1.782 ( 0.000 -5.564 -1.526) 5.769 1.782 ( 0.000 -5.564 1.526) 5.769 1.811 ( 0.000 -5.836 -1.379) 5.997 1.811 ( 0.000 -5.836 1.379) 5.997 1.911 ( 0.000 -1.550 -0.970) 1.829 1.911 ( 0.000 -1.550 0.970) 1.829 1.961 ( 0.000 0.429 -0.965) 1.056 1.961 ( 0.000 0.429 0.965) 1.056 2.032 ( 0.000 -3.946 -2.327) 4.581 2.032 ( 0.000 -3.946 2.327) 4.581 2.079 ( 0.000 0.199 -0.811) 0.835 2.079 ( 0.000 0.199 0.811) 0.835 2.152 ( 0.000 -0.929 -0.634) 1.125 2.152 ( 0.000 -0.929 0.634) 1.125 2.189 ( 0.000 -1.235 -1.831) 2.208 2.189 ( 0.000 -1.235 1.831) 2.208 2.218 ( 0.000 1.448 -0.076) 1.450 2.218 ( 0.000 1.448 0.076) 1.450 2.276 ( 0.000 8.757 -1.542) 8.892 2.276 ( 0.000 8.757 1.542) 8.892 2.302 ( 0.000 -1.056 -0.677) 1.254 2.302 ( 0.000 -1.056 0.677) 1.254 2.367 ( 0.000 4.823 -1.468) 5.042 2.367 ( 0.000 4.823 1.468) 5.042 2.496 ( 0.000 3.757 -2.936) 4.768 2.496 ( 0.000 3.757 2.936) 4.768 2.541 ( 0.000 -1.370 -5.762) 5.922 2.541 ( 0.000 -1.370 5.762) 5.922 2.619 ( 0.000 -0.996 -3.013) 3.173 2.619 ( 0.000 -0.996 3.013) 3.173 2.699 ( 0.000 0.544 -1.852) 1.930 2.699 ( 0.000 0.544 1.852) 1.930 2.772 ( 0.000 3.115 -0.053) 3.116 2.772 ( 0.000 3.115 0.053) 3.116 2.969 ( 0.000 2.986 -0.533) 3.033 2.969 ( 0.000 2.986 0.533) 3.033 3.074 ( 0.000 -2.254 -1.115) 2.515 3.074 ( 0.000 -2.254 1.115) 2.515 3.089 ( 0.000 0.171 -0.014) 0.171 3.089 ( 0.000 0.171 0.014) 0.171 3.258 ( 0.000 2.989 -1.063) 3.173 3.258 ( 0.000 2.989 1.063) 3.173 3.305 ( 0.000 2.958 -1.581) 3.354 3.305 ( 0.000 2.958 1.581) 3.354 3.342 ( 0.000 1.900 -0.423) 1.947 3.342 ( 0.000 1.900 0.423) 1.947 3.383 ( 0.000 4.462 -1.030) 4.579 3.383 ( 0.000 4.462 1.030) 4.579 3.540 ( 0.000 -5.880 -2.423) 6.359 3.540 ( 0.000 -5.880 2.423) 6.359 3.598 ( 0.000 -5.102 -1.603) 5.348 3.598 ( 0.000 -5.102 1.603) 5.348 3.650 ( 0.000 -0.958 -2.631) 2.800 3.650 ( 0.000 -0.958 2.631) 2.800 3.690 ( 0.000 -1.107 -1.167) 1.608 3.690 ( 0.000 -1.107 1.167) 1.608 4.176 ( 0.000 -1.310 -0.579) 1.432 4.176 ( 0.000 -1.310 0.579) 1.432 4.277 ( 0.000 -2.842 -2.779) 3.975 4.277 ( 0.000 -2.842 2.779) 3.975 4.340 ( 0.000 3.029 -1.339) 3.312 4.340 ( 0.000 3.029 1.339) 3.312 4.400 ( 0.000 1.648 -0.883) 1.870 4.400 ( 0.000 1.648 0.883) 1.870 4.726 ( 0.000 14.901 -0.755) 14.920 4.726 ( 0.000 14.901 0.755) 14.920 4.763 ( 0.000 13.842 -2.855) 14.133 4.763 ( 0.000 13.842 2.855) 14.133 5.577 ( 0.000 -0.022 -0.040) 0.046 5.577 ( 0.000 -0.022 0.040) 0.046 5.603 ( 0.000 -1.131 -0.172) 1.144 5.603 ( 0.000 -1.131 0.172) 1.144 6.441 ( 0.000 1.999 -0.472) 2.054 6.441 ( 0.000 1.999 0.472) 2.054 6.539 ( 0.000 -3.061 -0.580) 3.116 6.539 ( 0.000 -3.061 0.580) 3.116 7.438 ( 0.000 -0.446 -1.287) 1.363 7.438 ( 0.000 -0.446 1.287) 1.363 7.448 ( 0.000 -0.979 -1.123) 1.490 7.448 ( 0.000 -0.979 1.123) 1.490 7.955 ( 0.000 10.042 -0.551) 10.057 7.955 ( 0.000 10.042 0.551) 10.057 7.998 ( 0.000 9.084 -0.297) 9.089 7.998 ( 0.000 9.084 0.297) 9.089 8.617 ( 0.000 -8.870 -0.500) 8.884 8.617 ( 0.000 -8.870 0.500) 8.884 8.665 ( 0.000 -9.558 -0.227) 9.560 8.665 ( 0.000 -9.558 0.227) 9.560 8.725 ( 0.000 -0.420 -0.164) 0.451 8.725 ( 0.000 -0.420 0.164) 0.451 8.754 ( 0.000 -2.450 -0.311) 2.470 8.754 ( 0.000 -2.450 0.311) 2.470 9.654 ( 0.000 -0.894 -1.388) 1.651 9.654 ( 0.000 -0.894 1.388) 1.651 9.769 ( 0.000 -6.484 -0.857) 6.541 9.769 ( 0.000 -6.484 0.857) 6.541 17.460 ( 0.000 -5.222 -0.574) 5.254 17.460 ( 0.000 -5.222 0.574) 5.254 17.512 ( 0.000 -8.590 -0.925) 8.639 17.512 ( 0.000 -8.590 0.925) 8.639 19.464 ( 0.000 8.817 -0.537) 8.834 19.464 ( 0.000 8.817 0.537) 8.834 19.522 ( 0.000 9.484 -6.057) 11.253 19.522 ( 0.000 9.484 6.057) 11.253 19.573 ( 0.000 11.269 -0.294) 11.273 19.573 ( 0.000 11.269 0.294) 11.273 19.676 ( 0.000 6.876 -11.002) 12.974 19.676 ( 0.000 6.876 11.002) 12.974 20.471 ( 0.000 -2.649 -0.734) 2.749 20.471 ( 0.000 -2.649 0.734) 2.749 20.547 ( 0.000 -5.633 -2.326) 6.094 20.547 ( 0.000 -5.633 2.326) 6.094 20.851 ( 0.000 -3.049 -1.665) 3.474 20.851 ( 0.000 -3.049 1.665) 3.474 20.864 ( 0.000 -2.820 -1.624) 3.254 20.864 ( 0.000 -2.820 1.624) 3.254 ======================= Grid point 101 (38/40) ======================= q-point: ( 0.33 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 0.844 12.034 -2.410) 12.302 0.904 ( 0.844 12.034 2.410) 12.302 0.949 ( -1.696 9.425 -3.087) 10.061 0.949 ( -1.696 9.425 3.087) 10.062 1.312 ( -0.035 5.085 -1.308) 5.251 1.312 ( -0.035 5.085 1.308) 5.251 1.391 ( 2.322 -1.081 -1.075) 2.778 1.391 ( 2.322 -1.081 1.075) 2.778 1.463 ( 0.219 0.704 -1.918) 2.055 1.463 ( 0.219 0.704 1.918) 2.055 1.533 ( 0.705 1.619 -1.188) 2.129 1.533 ( 0.705 1.619 1.188) 2.129 1.601 ( -2.118 -1.990 -1.466) 3.255 1.601 ( -2.118 -1.990 1.466) 3.255 1.728 ( 1.788 -1.225 -0.650) 2.263 1.728 ( 1.788 -1.225 0.650) 2.263 1.770 ( -1.476 -4.707 -1.127) 5.060 1.770 ( -1.476 -4.707 1.127) 5.060 1.796 ( -0.979 -6.311 -1.093) 6.479 1.796 ( -0.979 -6.311 1.093) 6.479 1.918 ( 0.702 -1.114 -0.953) 1.625 1.918 ( 0.702 -1.114 0.953) 1.625 1.955 ( -0.505 0.891 -0.707) 1.244 1.955 ( -0.505 0.891 0.707) 1.244 2.037 ( 0.585 -2.767 -2.047) 3.491 2.037 ( 0.585 -2.767 2.047) 3.491 2.059 ( -1.617 -1.063 -1.060) 2.206 2.059 ( -1.617 -1.063 1.060) 2.206 2.143 ( -0.884 -0.187 -0.605) 1.088 2.143 ( -0.884 -0.187 0.605) 1.088 2.189 ( 0.304 -1.452 -0.877) 1.723 2.189 ( 0.304 -1.452 0.877) 1.723 2.223 ( 0.506 1.204 -0.443) 1.380 2.223 ( 0.506 1.204 0.443) 1.380 2.268 ( -0.743 4.287 -1.062) 4.479 2.268 ( -0.743 4.287 1.062) 4.479 2.317 ( 0.838 0.677 -0.411) 1.153 2.317 ( 0.838 0.677 0.411) 1.153 2.386 ( 1.354 5.328 -1.462) 5.688 2.386 ( 1.354 5.328 1.462) 5.688 2.489 ( -0.575 3.059 -1.890) 3.642 2.489 ( -0.575 3.059 1.890) 3.642 2.538 ( -0.205 -1.775 -2.959) 3.457 2.538 ( -0.205 -1.775 2.959) 3.457 2.620 ( 0.734 0.748 -1.906) 2.175 2.620 ( 0.734 0.748 1.906) 2.175 2.690 ( -1.362 2.669 -1.454) 3.330 2.690 ( -1.362 2.669 1.454) 3.330 2.830 ( 5.662 1.410 -1.444) 6.010 2.830 ( 5.662 1.410 1.444) 6.010 2.927 ( -4.502 2.145 -1.400) 5.179 2.927 ( -4.502 2.145 1.400) 5.179 3.076 ( 0.510 -1.036 -2.645) 2.886 3.076 ( 0.510 -1.036 2.645) 2.886 3.091 ( -0.309 -0.199 -1.477) 1.522 3.091 ( -0.309 -0.199 1.477) 1.522 3.243 ( -0.665 3.223 -0.771) 3.380 3.243 ( -0.665 3.223 0.771) 3.380 3.314 ( 0.008 1.235 -0.661) 1.401 3.314 ( 0.008 1.235 0.661) 1.401 3.350 ( 1.011 3.462 -0.149) 3.609 3.350 ( 1.011 3.462 0.149) 3.609 3.376 ( -0.635 4.113 -1.004) 4.281 3.376 ( -0.635 4.113 1.004) 4.281 3.555 ( 1.467 -6.048 -2.558) 6.729 3.555 ( 1.467 -6.048 2.558) 6.729 3.586 ( -1.257 -5.581 -2.260) 6.152 3.586 ( -1.257 -5.581 2.260) 6.152 3.648 ( -0.128 -0.331 -1.231) 1.281 3.648 ( -0.128 -0.331 1.231) 1.281 3.688 ( -0.122 -1.063 -0.588) 1.220 3.688 ( -0.122 -1.063 0.588) 1.220 4.191 ( 1.271 -1.245 -0.613) 1.881 4.191 ( 1.271 -1.245 0.613) 1.881 4.253 ( -1.795 -2.312 -1.488) 3.284 4.253 ( -1.795 -2.312 1.488) 3.284 4.352 ( 0.662 3.264 -1.118) 3.513 4.352 ( 0.662 3.264 1.118) 3.513 4.400 ( 0.014 0.776 -0.872) 1.167 4.400 ( 0.014 0.776 0.872) 1.167 4.726 ( -0.006 14.908 -0.368) 14.913 4.726 ( -0.006 14.908 0.368) 14.913 4.764 ( 0.009 13.870 -1.419) 13.942 4.764 ( 0.009 13.870 1.419) 13.942 5.577 ( 0.002 -0.024 -0.020) 0.031 5.577 ( 0.002 -0.024 0.020) 0.031 5.603 ( -0.001 -1.131 -0.086) 1.134 5.603 ( -0.001 -1.131 0.086) 1.134 6.441 ( 0.013 2.037 -0.237) 2.051 6.441 ( 0.013 2.037 0.237) 2.051 6.539 ( -0.011 -3.108 -0.291) 3.121 6.539 ( -0.011 -3.108 0.291) 3.121 7.441 ( 0.251 -0.583 -1.241) 1.393 7.441 ( 0.251 -0.583 1.241) 1.393 7.446 ( -0.243 -0.838 -1.159) 1.450 7.446 ( -0.243 -0.838 1.159) 1.450 7.957 ( 0.207 9.904 -0.313) 9.911 7.957 ( 0.207 9.904 0.313) 9.911 7.994 ( -0.244 9.278 -0.187) 9.283 7.994 ( -0.244 9.278 0.187) 9.283 8.618 ( 0.038 -8.861 -0.255) 8.865 8.618 ( 0.038 -8.861 0.255) 8.865 8.664 ( -0.046 -9.557 -0.120) 9.558 8.664 ( -0.046 -9.557 0.120) 9.558 8.727 ( 0.160 -0.701 -0.104) 0.726 8.727 ( 0.160 -0.701 0.104) 0.726 8.753 ( -0.111 -2.238 -0.177) 2.247 8.753 ( -0.111 -2.238 0.177) 2.247 9.654 ( 0.004 -0.885 -0.695) 1.125 9.654 ( 0.004 -0.885 0.695) 1.125 9.769 ( -0.004 -6.485 -0.429) 6.499 9.769 ( -0.004 -6.485 0.429) 6.499 17.462 ( 0.161 -5.352 -0.322) 5.364 17.462 ( 0.161 -5.352 0.322) 5.364 17.510 ( -0.161 -8.467 -0.498) 8.483 17.510 ( -0.161 -8.467 0.498) 8.483 19.468 ( 0.337 9.538 -0.803) 9.578 19.468 ( 0.337 9.538 0.803) 9.578 19.530 ( 0.399 8.896 -3.425) 9.541 19.530 ( 0.399 8.896 3.425) 9.541 19.584 ( 1.493 10.740 -2.679) 11.169 19.584 ( 1.493 10.740 2.679) 11.169 19.648 ( -2.525 7.458 -8.125) 11.315 19.648 ( -2.525 7.458 8.125) 11.315 20.483 ( 0.907 -3.171 -0.782) 3.389 20.483 ( 0.907 -3.171 0.782) 3.389 20.540 ( -0.620 -5.277 -1.501) 5.521 20.540 ( -0.620 -5.277 1.501) 5.521 20.855 ( 0.329 -2.986 -1.655) 3.429 20.855 ( 0.329 -2.986 1.655) 3.429 20.861 ( -0.341 -2.876 -1.635) 3.326 20.861 ( -0.341 -2.876 1.635) 3.326 ======================= Grid point 105 (39/40) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 0.000 0.000 -0.000) 0.000 1.032 ( 0.000 0.000 0.000) 0.000 1.088 ( 0.000 0.000 0.000) 0.000 1.088 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 -0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 -0.000 0.000) 0.000 1.460 ( 0.000 -0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 -0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 -0.000 0.000) 0.000 1.669 ( 0.000 -0.000 0.000) 0.000 1.706 ( 0.000 0.000 0.000) 0.000 1.706 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 0.000 -0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 -0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 1.976 ( 0.000 -0.000 -0.000) 0.000 1.976 ( 0.000 -0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 -0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.257 ( 0.000 -0.000 -0.000) 0.000 2.257 ( 0.000 -0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.453 ( 0.000 0.000 -0.000) 0.000 2.453 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 -0.000 -0.000) 0.000 2.486 ( 0.000 -0.000 0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.000 2.622 ( 0.000 -0.000 -0.000) 0.000 2.622 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.047 ( 0.000 0.000 0.000) 0.000 3.047 ( 0.000 0.000 0.000) 0.000 3.080 ( 0.000 -0.000 -0.000) 0.000 3.080 ( 0.000 0.000 -0.000) 0.000 3.296 ( 0.000 0.000 -0.000) 0.000 3.296 ( 0.000 0.000 -0.000) 0.000 3.317 ( 0.000 -0.000 -0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.405 ( 0.000 0.000 -0.000) 0.000 3.405 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 -0.000 0.000) 0.000 3.466 ( 0.000 0.000 -0.000) 0.000 3.513 ( 0.000 -0.000 0.000) 0.000 3.513 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 0.000) 0.000 4.162 ( 0.000 0.000 0.000) 0.000 4.162 ( 0.000 0.000 0.000) 0.000 4.239 ( 0.000 0.000 0.000) 0.000 4.239 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.418 ( 0.000 0.000 -0.000) 0.000 4.418 ( 0.000 0.000 -0.000) 0.000 4.887 ( 0.000 -0.000 -0.000) 0.000 4.887 ( 0.000 0.000 -0.000) 0.000 4.893 ( 0.000 -0.000 0.000) 0.000 4.893 ( 0.000 -0.000 0.000) 0.000 5.583 ( 0.000 -0.000 0.000) 0.000 5.583 ( 0.000 0.000 0.000) 0.000 5.584 ( 0.000 -0.000 0.000) 0.000 5.584 ( 0.000 0.000 0.000) 0.000 6.477 ( 0.000 0.000 0.000) 0.000 6.477 ( 0.000 0.000 0.000) 0.000 6.493 ( 0.000 -0.000 0.000) 0.000 6.493 ( 0.000 0.000 0.000) 0.000 7.435 ( 0.000 -0.000 0.000) 0.000 7.435 ( 0.000 0.000 0.000) 0.000 7.437 ( 0.000 -0.000 0.000) 0.000 7.437 ( 0.000 0.000 0.000) 0.000 8.084 ( 0.000 -0.000 0.000) 0.000 8.084 ( 0.000 0.000 0.000) 0.000 8.093 ( 0.000 -0.000 0.000) 0.000 8.093 ( 0.000 0.000 0.000) 0.000 8.527 ( 0.000 -0.000 0.000) 0.000 8.527 ( 0.000 0.000 0.000) 0.000 8.532 ( 0.000 -0.000 0.000) 0.000 8.532 ( 0.000 0.000 0.000) 0.000 8.728 ( 0.000 -0.000 -0.000) 0.000 8.728 ( 0.000 0.000 0.000) 0.000 8.729 ( 0.000 -0.000 0.000) 0.000 8.729 ( 0.000 0.000 0.000) 0.000 9.671 ( 0.000 -0.000 0.000) 0.000 9.671 ( 0.000 0.000 0.000) 0.000 9.677 ( 0.000 -0.000 0.000) 0.000 9.677 ( 0.000 0.000 0.000) 0.000 17.415 ( 0.000 -0.000 0.000) 0.000 17.415 ( 0.000 0.000 0.000) 0.000 17.425 ( 0.000 -0.000 0.000) 0.000 17.425 ( 0.000 0.000 0.000) 0.000 19.554 ( 0.000 0.000 -0.000) 0.000 19.554 ( 0.000 0.000 -0.000) 0.000 19.616 ( 0.000 0.000 0.000) 0.000 19.616 ( 0.000 0.000 0.000) 0.000 19.692 ( 0.000 0.000 0.000) 0.000 19.692 ( 0.000 0.000 0.000) 0.000 19.745 ( 0.000 -0.000 -0.000) 0.000 19.745 ( 0.000 0.000 -0.000) 0.000 20.445 ( 0.000 0.000 0.000) 0.000 20.445 ( 0.000 0.000 0.000) 0.000 20.474 ( 0.000 -0.000 0.000) 0.000 20.474 ( 0.000 -0.000 0.000) 0.000 20.822 ( 0.000 0.000 0.000) 0.000 20.822 ( 0.000 0.000 0.000) 0.000 20.837 ( 0.000 0.000 0.000) 0.000 20.837 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 109 (40/40) ======================= q-point: ( 0.33 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 0.973 0.000 -0.000) 0.973 1.039 ( 0.973 0.000 0.000) 0.973 1.066 ( -1.885 0.000 0.000) 1.885 1.066 ( -1.885 0.000 0.000) 1.885 1.327 ( 2.818 0.000 0.000) 2.818 1.327 ( 2.818 0.000 0.000) 2.818 1.375 ( -2.311 0.000 -0.000) 2.311 1.375 ( -2.311 0.000 0.000) 2.311 1.490 ( 3.044 -0.000 0.000) 3.044 1.490 ( 3.044 0.000 0.000) 3.044 1.547 ( -2.926 -0.000 0.000) 2.926 1.547 ( -2.926 0.000 0.000) 2.926 1.623 ( 2.385 0.000 0.000) 2.385 1.623 ( 2.385 0.000 0.000) 2.385 1.659 ( -1.208 -0.000 0.000) 1.208 1.659 ( -1.208 -0.000 0.000) 1.208 1.707 ( 0.360 -0.000 0.000) 0.360 1.707 ( 0.360 0.000 0.000) 0.360 1.727 ( -1.697 0.000 -0.000) 1.697 1.727 ( -1.697 -0.000 0.000) 1.697 1.936 ( 2.060 0.000 0.000) 2.060 1.936 ( 2.060 0.000 0.000) 2.060 1.963 ( -0.961 -0.000 -0.000) 0.961 1.963 ( -0.961 0.000 0.000) 0.961 1.989 ( 1.736 -0.000 0.000) 1.736 1.989 ( 1.736 0.000 0.000) 1.736 2.036 ( -2.920 0.000 0.000) 2.920 2.036 ( -2.920 0.000 0.000) 2.920 2.152 ( 0.634 -0.000 0.000) 0.634 2.152 ( 0.634 0.000 0.000) 0.634 2.171 ( -1.395 0.000 0.000) 1.395 2.171 ( -1.395 0.000 0.000) 1.395 2.246 ( 0.048 -0.000 0.000) 0.048 2.246 ( 0.048 0.000 -0.000) 0.048 2.250 ( -0.383 -0.000 0.000) 0.383 2.250 ( -0.383 0.000 0.000) 0.383 2.396 ( 2.082 -0.000 0.000) 2.082 2.396 ( 2.082 0.000 0.000) 2.082 2.444 ( -3.438 0.000 0.000) 3.438 2.444 ( -3.438 0.000 0.000) 3.438 2.484 ( 2.927 -0.000 0.000) 2.927 2.484 ( 2.927 0.000 0.000) 2.927 2.534 ( -2.618 0.000 0.000) 2.618 2.534 ( -2.618 0.000 0.000) 2.618 2.655 ( 3.374 -0.000 -0.000) 3.374 2.655 ( 3.374 0.000 0.000) 3.374 2.704 ( -0.601 0.000 0.000) 0.601 2.704 ( -0.601 0.000 0.000) 0.601 2.854 ( 4.434 0.000 0.000) 4.434 2.854 ( 4.434 0.000 0.000) 4.434 2.950 ( -5.055 0.000 0.000) 5.055 2.950 ( -5.055 0.000 0.000) 5.055 3.066 ( 1.163 0.000 0.000) 1.163 3.066 ( 1.163 0.000 0.000) 1.163 3.079 ( -0.320 -0.000 -0.000) 0.320 3.079 ( -0.320 0.000 0.000) 0.320 3.291 ( 0.037 0.000 -0.000) 0.037 3.291 ( 0.037 0.000 -0.000) 0.037 3.304 ( -1.163 -0.000 -0.000) 1.163 3.304 ( -1.163 0.000 0.000) 1.163 3.427 ( 1.409 -0.000 0.000) 1.409 3.427 ( 1.409 0.000 0.000) 1.409 3.434 ( 0.147 -0.000 0.000) 0.147 3.434 ( 0.147 0.000 -0.000) 0.147 3.469 ( 0.727 0.000 -0.000) 0.727 3.469 ( 0.727 -0.000 0.000) 0.727 3.496 ( -1.748 -0.000 -0.000) 1.748 3.496 ( -1.748 0.000 0.000) 1.748 3.656 ( 0.680 -0.000 0.000) 0.680 3.656 ( 0.680 0.000 0.000) 0.680 3.668 ( -0.637 0.000 0.000) 0.637 3.668 ( -0.637 0.000 0.000) 0.637 4.179 ( 1.834 0.000 0.000) 1.834 4.179 ( 1.834 0.000 0.000) 1.834 4.217 ( -2.116 0.000 0.000) 2.116 4.217 ( -2.116 0.000 0.000) 2.116 4.387 ( 1.390 0.000 0.000) 1.390 4.387 ( 1.390 0.000 0.000) 1.390 4.410 ( -0.982 0.000 -0.000) 0.982 4.410 ( -0.982 0.000 -0.000) 0.982 4.889 ( 0.153 -0.000 -0.000) 0.153 4.889 ( 0.153 0.000 -0.000) 0.153 4.892 ( -0.133 -0.000 0.000) 0.133 4.892 ( -0.133 0.000 0.000) 0.133 5.583 ( 0.033 -0.000 0.000) 0.033 5.583 ( 0.033 0.000 0.000) 0.033 5.584 ( -0.033 -0.000 0.000) 0.033 5.584 ( -0.033 0.000 0.000) 0.033 6.481 ( 0.424 -0.000 0.000) 0.424 6.481 ( 0.424 0.000 0.000) 0.424 6.489 ( -0.427 -0.000 0.000) 0.427 6.489 ( -0.427 0.000 0.000) 0.427 7.435 ( 0.055 -0.000 0.000) 0.055 7.435 ( 0.055 0.000 0.000) 0.055 7.436 ( -0.047 -0.000 0.000) 0.047 7.436 ( -0.047 0.000 0.000) 0.047 8.086 ( 0.246 -0.000 0.000) 0.246 8.086 ( 0.246 0.000 0.000) 0.246 8.091 ( -0.242 -0.000 0.000) 0.242 8.091 ( -0.242 0.000 0.000) 0.242 8.528 ( 0.136 -0.000 0.000) 0.136 8.528 ( 0.136 0.000 0.000) 0.136 8.531 ( -0.149 -0.000 0.000) 0.149 8.531 ( -0.149 0.000 0.000) 0.149 8.728 ( 0.050 -0.000 0.000) 0.050 8.728 ( 0.050 0.000 0.000) 0.050 8.729 ( -0.036 -0.000 0.000) 0.036 8.729 ( -0.036 0.000 0.000) 0.036 9.672 ( 0.172 -0.000 0.000) 0.172 9.672 ( 0.172 0.000 0.000) 0.172 9.675 ( -0.167 -0.000 0.000) 0.167 9.675 ( -0.167 0.000 0.000) 0.167 17.418 ( 0.255 -0.000 0.000) 0.255 17.418 ( 0.255 0.000 0.000) 0.255 17.423 ( -0.260 -0.000 0.000) 0.260 17.423 ( -0.260 0.000 0.000) 0.260 19.573 ( 1.911 0.000 -0.000) 1.911 19.573 ( 1.911 0.000 -0.000) 1.911 19.606 ( -1.387 0.000 0.000) 1.387 19.606 ( -1.387 0.000 0.000) 1.387 19.699 ( 1.059 0.000 0.000) 1.059 19.699 ( 1.059 -0.000 0.000) 1.059 19.727 ( -1.744 0.000 -0.000) 1.744 19.727 ( -1.744 0.000 -0.000) 1.744 20.454 ( 0.828 -0.000 0.000) 0.828 20.454 ( 0.828 0.000 0.000) 0.828 20.468 ( -0.667 -0.000 0.000) 0.667 20.468 ( -0.667 0.000 0.000) 0.667 20.825 ( 0.381 0.000 0.000) 0.381 20.825 ( 0.381 0.000 0.000) 0.381 20.833 ( -0.387 0.000 0.000) 0.387 20.833 ( -0.387 0.000 0.000) 0.387 =================== 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 3/19008 10.0 22.693 52.906 23.127 0.000 0.000 -0.000 3/19008 20.0 6.929 22.251 5.559 0.000 0.000 -0.000 3/19008 30.0 3.575 11.288 2.711 0.000 0.000 -0.000 3/19008 40.0 2.321 7.088 1.743 0.000 0.000 -0.000 3/19008 50.0 1.703 5.085 1.280 0.000 0.000 -0.000 3/19008 60.0 1.344 3.961 1.014 0.000 0.000 -0.000 3/19008 70.0 1.111 3.253 0.842 0.000 0.000 -0.000 3/19008 80.0 0.949 2.771 0.722 0.000 0.000 -0.000 3/19008 90.0 0.830 2.423 0.634 0.000 0.000 -0.000 3/19008 100.0 0.739 2.159 0.566 0.000 0.000 -0.000 3/19008 110.0 0.667 1.954 0.513 0.000 0.000 -0.000 3/19008 120.0 0.609 1.789 0.471 0.000 0.000 -0.000 3/19008 130.0 0.561 1.654 0.436 0.000 0.000 -0.000 3/19008 140.0 0.521 1.542 0.407 0.000 0.000 -0.000 3/19008 150.0 0.487 1.446 0.382 0.000 0.000 -0.000 3/19008 160.0 0.458 1.364 0.361 0.000 0.000 -0.000 3/19008 170.0 0.432 1.293 0.343 0.000 0.000 -0.000 3/19008 180.0 0.410 1.230 0.327 0.000 0.000 -0.000 3/19008 190.0 0.390 1.174 0.313 0.000 0.000 -0.000 3/19008 200.0 0.372 1.125 0.300 0.000 0.000 -0.000 3/19008 210.0 0.356 1.079 0.289 0.000 0.000 -0.000 3/19008 220.0 0.342 1.038 0.278 0.000 0.000 -0.000 3/19008 230.0 0.328 1.001 0.269 0.000 0.000 -0.000 3/19008 240.0 0.316 0.966 0.260 0.000 0.000 -0.000 3/19008 250.0 0.305 0.934 0.252 0.000 0.000 -0.000 3/19008 260.0 0.295 0.904 0.244 0.000 0.000 -0.000 3/19008 270.0 0.285 0.877 0.237 0.000 0.000 -0.000 3/19008 280.0 0.276 0.851 0.230 0.000 0.000 -0.000 3/19008 290.0 0.267 0.826 0.224 0.000 0.000 -0.000 3/19008 300.0 0.260 0.803 0.218 0.000 0.000 -0.000 3/19008 310.0 0.252 0.781 0.213 0.000 0.000 -0.000 3/19008 320.0 0.245 0.761 0.207 0.000 0.000 -0.000 3/19008 330.0 0.239 0.741 0.202 0.000 0.000 -0.000 3/19008 340.0 0.232 0.723 0.197 0.000 0.000 -0.000 3/19008 350.0 0.226 0.705 0.193 0.000 0.000 -0.000 3/19008 360.0 0.221 0.688 0.188 0.000 0.000 -0.000 3/19008 370.0 0.215 0.672 0.184 0.000 0.000 -0.000 3/19008 380.0 0.210 0.657 0.180 0.000 0.000 -0.000 3/19008 390.0 0.205 0.642 0.176 0.000 0.000 -0.000 3/19008 400.0 0.201 0.628 0.173 0.000 0.000 -0.000 3/19008 410.0 0.196 0.615 0.169 0.000 0.000 -0.000 3/19008 420.0 0.192 0.602 0.166 0.000 0.000 -0.000 3/19008 430.0 0.188 0.590 0.162 0.000 0.000 -0.000 3/19008 440.0 0.184 0.578 0.159 0.000 0.000 -0.000 3/19008 450.0 0.180 0.566 0.156 0.000 0.000 -0.000 3/19008 460.0 0.177 0.555 0.153 0.000 0.000 -0.000 3/19008 470.0 0.173 0.545 0.150 0.000 0.000 -0.000 3/19008 480.0 0.170 0.535 0.148 0.000 0.000 -0.000 3/19008 490.0 0.167 0.525 0.145 0.000 0.000 -0.000 3/19008 500.0 0.164 0.515 0.142 0.000 0.000 -0.000 3/19008 510.0 0.161 0.506 0.140 0.000 0.000 -0.000 3/19008 520.0 0.158 0.497 0.138 0.000 0.000 -0.000 3/19008 530.0 0.155 0.489 0.135 0.000 0.000 -0.000 3/19008 540.0 0.152 0.481 0.133 0.000 0.000 -0.000 3/19008 550.0 0.150 0.473 0.131 0.000 0.000 -0.000 3/19008 560.0 0.147 0.465 0.129 0.000 0.000 -0.000 3/19008 570.0 0.145 0.457 0.127 0.000 0.000 -0.000 3/19008 580.0 0.142 0.450 0.125 0.000 0.000 -0.000 3/19008 590.0 0.140 0.443 0.123 0.000 0.000 -0.000 3/19008 600.0 0.138 0.436 0.121 0.000 0.000 -0.000 3/19008 610.0 0.136 0.429 0.119 0.000 0.000 -0.000 3/19008 620.0 0.134 0.423 0.117 0.000 0.000 -0.000 3/19008 630.0 0.132 0.417 0.116 0.000 0.000 -0.000 3/19008 640.0 0.130 0.411 0.114 0.000 0.000 -0.000 3/19008 650.0 0.128 0.405 0.113 0.000 0.000 -0.000 3/19008 660.0 0.126 0.399 0.111 0.000 0.000 -0.000 3/19008 670.0 0.124 0.393 0.109 0.000 0.000 -0.000 3/19008 680.0 0.122 0.388 0.108 0.000 0.000 -0.000 3/19008 690.0 0.121 0.383 0.106 0.000 0.000 -0.000 3/19008 700.0 0.119 0.378 0.105 0.000 0.000 -0.000 3/19008 710.0 0.117 0.372 0.104 0.000 0.000 -0.000 3/19008 720.0 0.116 0.368 0.102 0.000 0.000 -0.000 3/19008 730.0 0.114 0.363 0.101 0.000 0.000 -0.000 3/19008 740.0 0.113 0.358 0.100 0.000 0.000 -0.000 3/19008 750.0 0.111 0.354 0.099 0.000 0.000 -0.000 3/19008 760.0 0.110 0.349 0.097 0.000 0.000 -0.000 3/19008 770.0 0.109 0.345 0.096 0.000 0.000 -0.000 3/19008 780.0 0.107 0.341 0.095 0.000 0.000 -0.000 3/19008 790.0 0.106 0.337 0.094 0.000 0.000 -0.000 3/19008 800.0 0.105 0.333 0.093 0.000 0.000 -0.000 3/19008 810.0 0.103 0.329 0.092 0.000 0.000 -0.000 3/19008 820.0 0.102 0.325 0.091 0.000 0.000 -0.000 3/19008 830.0 0.101 0.321 0.090 0.000 0.000 -0.000 3/19008 840.0 0.100 0.317 0.089 0.000 0.000 -0.000 3/19008 850.0 0.099 0.314 0.088 0.000 0.000 -0.000 3/19008 860.0 0.098 0.310 0.087 0.000 0.000 -0.000 3/19008 870.0 0.097 0.307 0.086 0.000 0.000 -0.000 3/19008 880.0 0.095 0.304 0.085 0.000 0.000 -0.000 3/19008 890.0 0.094 0.300 0.084 0.000 0.000 -0.000 3/19008 900.0 0.093 0.297 0.083 0.000 0.000 -0.000 3/19008 910.0 0.092 0.294 0.082 0.000 0.000 -0.000 3/19008 920.0 0.091 0.291 0.081 0.000 0.000 -0.000 3/19008 930.0 0.090 0.288 0.080 0.000 0.000 -0.000 3/19008 940.0 0.090 0.285 0.080 0.000 0.000 -0.000 3/19008 950.0 0.089 0.282 0.079 0.000 0.000 -0.000 3/19008 960.0 0.088 0.279 0.078 0.000 0.000 -0.000 3/19008 970.0 0.087 0.276 0.077 0.000 0.000 -0.000 3/19008 980.0 0.086 0.274 0.076 0.000 0.000 -0.000 3/19008 990.0 0.085 0.271 0.076 0.000 0.000 -0.000 3/19008 1000.0 0.084 0.268 0.075 0.000 0.000 -0.000 3/19008 Thermal conductivity related properties were written into "kappa-m386.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:35:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|