----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:47:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.367178249999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.895192240000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.391669000000002 Atomic positions (fractional): *1 Rb 0.04793413549729 0.45719051008393 0.79251525789599 85.468 2 Rb 0.45206586450271 0.54280948991607 0.29251525789599 85.468 3 Rb 0.54793413549729 0.04280948991607 0.70748474210401 85.468 4 Rb 0.95206586450271 0.95719051008393 0.20748474210400 85.468 5 Rb 0.95206586450271 0.54280948991607 0.20748474210400 85.468 6 Rb 0.54793413549729 0.45719051008393 0.70748474210401 85.468 7 Rb 0.45206586450271 0.95719051008393 0.29251525789599 85.468 8 Rb 0.04793413549729 0.04280948991607 0.79251525789599 85.468 *9 Rb 0.14520883003945 0.75000000000000 0.58646221547576 85.468 10 Rb 0.35479116996055 0.25000000000000 0.08646221547576 85.468 11 Rb 0.64520883003945 0.75000000000000 0.91353778452424 85.468 12 Rb 0.85479116996055 0.25000000000000 0.41353778452424 85.468 *13 V 0.77905690900709 0.25000000000000 0.98382430512091 50.941 14 V 0.72094309099291 0.75000000000000 0.48382430512091 50.941 15 V 0.27905690900709 0.25000000000000 0.51617569487909 50.941 16 V 0.22094309099291 0.75000000000000 0.01617569487909 50.941 *17 S 0.79462583085538 0.25000000000000 0.75583553993793 32.065 18 S 0.70537416914462 0.75000000000000 0.25583553993793 32.065 19 S 0.29462583085539 0.25000000000000 0.74416446006207 32.065 20 S 0.20537416914462 0.75000000000000 0.24416446006207 32.065 *21 S 0.00862726260251 0.75000000000000 0.92736673469844 32.065 22 S 0.49137273739749 0.25000000000000 0.42736673469844 32.065 23 S 0.50862726260251 0.75000000000000 0.57263326530156 32.065 24 S 0.99137273739749 0.25000000000000 0.07263326530156 32.065 *25 S 0.33171004068561 0.58729522430114 0.95071585376194 32.065 26 S 0.16828995931439 0.41270477569886 0.45071585376194 32.065 27 S 0.83171004068561 0.91270477569886 0.54928414623806 32.065 28 S 0.66828995931439 0.08729522430113 0.04928414623806 32.065 29 S 0.66828995931439 0.41270477569886 0.04928414623806 32.065 30 S 0.83171004068561 0.58729522430114 0.54928414623806 32.065 31 S 0.16828995931439 0.08729522430113 0.45071585376194 32.065 32 S 0.33171004068561 0.91270477569886 0.95071585376194 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.367178249999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.895192240000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.391669000000002 Atomic positions (fractional): *1 Rb 0.04793413549729 0.45719051008393 0.79251525789599 85.468 > 1 2 Rb 0.45206586450271 0.54280948991607 0.29251525789599 85.468 > 2 3 Rb 0.54793413549729 0.04280948991607 0.70748474210401 85.468 > 3 4 Rb 0.95206586450271 0.95719051008393 0.20748474210400 85.468 > 4 5 Rb 0.95206586450271 0.54280948991607 0.20748474210400 85.468 > 5 6 Rb 0.54793413549729 0.45719051008393 0.70748474210401 85.468 > 6 7 Rb 0.45206586450271 0.95719051008393 0.29251525789599 85.468 > 7 8 Rb 0.04793413549729 0.04280948991607 0.79251525789599 85.468 > 8 *9 Rb 0.14520883003945 0.75000000000000 0.58646221547576 85.468 > 9 10 Rb 0.35479116996055 0.25000000000000 0.08646221547576 85.468 > 10 11 Rb 0.64520883003945 0.75000000000000 0.91353778452424 85.468 > 11 12 Rb 0.85479116996055 0.25000000000000 0.41353778452424 85.468 > 12 *13 V 0.77905690900709 0.25000000000000 0.98382430512091 50.941 > 13 14 V 0.72094309099291 0.75000000000000 0.48382430512091 50.941 > 14 15 V 0.27905690900709 0.25000000000000 0.51617569487909 50.941 > 15 16 V 0.22094309099291 0.75000000000000 0.01617569487909 50.941 > 16 *17 S 0.79462583085538 0.25000000000000 0.75583553993793 32.065 > 17 18 S 0.70537416914462 0.75000000000000 0.25583553993793 32.065 > 18 19 S 0.29462583085539 0.25000000000000 0.74416446006207 32.065 > 19 20 S 0.20537416914462 0.75000000000000 0.24416446006207 32.065 > 20 *21 S 0.00862726260251 0.75000000000000 0.92736673469844 32.065 > 21 22 S 0.49137273739749 0.25000000000000 0.42736673469844 32.065 > 22 23 S 0.50862726260251 0.75000000000000 0.57263326530156 32.065 > 23 24 S 0.99137273739749 0.25000000000000 0.07263326530156 32.065 > 24 *25 S 0.33171004068561 0.58729522430114 0.95071585376194 32.065 > 25 26 S 0.16828995931439 0.41270477569886 0.45071585376194 32.065 > 26 27 S 0.83171004068561 0.91270477569886 0.54928414623806 32.065 > 27 28 S 0.66828995931439 0.08729522430113 0.04928414623806 32.065 > 28 29 S 0.66828995931439 0.41270477569886 0.04928414623806 32.065 > 29 30 S 0.83171004068561 0.58729522430114 0.54928414623806 32.065 > 30 31 S 0.16828995931439 0.08729522430113 0.45071585376194 32.065 > 31 32 S 0.33171004068561 0.91270477569886 0.95071585376194 32.065 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.734356499999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.895192240000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.783338000000004 Atomic positions (fractional): *1 Rb 0.02396706774865 0.45719051008393 0.39625762894800 85.468 > 1 2 Rb 0.52396706774865 0.45719051008393 0.39625762894800 85.468 > 1 3 Rb 0.02396706774865 0.45719051008393 0.89625762894800 85.468 > 1 4 Rb 0.52396706774865 0.45719051008393 0.89625762894800 85.468 > 1 5 Rb 0.22603293225135 0.54280948991607 0.14625762894800 85.468 > 2 6 Rb 0.72603293225135 0.54280948991607 0.14625762894800 85.468 > 2 7 Rb 0.22603293225135 0.54280948991607 0.64625762894800 85.468 > 2 8 Rb 0.72603293225135 0.54280948991607 0.64625762894800 85.468 > 2 9 Rb 0.27396706774865 0.04280948991607 0.35374237105200 85.468 > 3 10 Rb 0.77396706774865 0.04280948991607 0.35374237105200 85.468 > 3 11 Rb 0.27396706774865 0.04280948991607 0.85374237105200 85.468 > 3 12 Rb 0.77396706774865 0.04280948991607 0.85374237105200 85.468 > 3 13 Rb 0.47603293225135 0.95719051008393 0.10374237105200 85.468 > 4 14 Rb 0.97603293225135 0.95719051008393 0.10374237105200 85.468 > 4 15 Rb 0.47603293225135 0.95719051008393 0.60374237105200 85.468 > 4 16 Rb 0.97603293225135 0.95719051008393 0.60374237105200 85.468 > 4 17 Rb 0.47603293225135 0.54280948991607 0.10374237105200 85.468 > 5 18 Rb 0.97603293225135 0.54280948991607 0.10374237105200 85.468 > 5 19 Rb 0.47603293225135 0.54280948991607 0.60374237105200 85.468 > 5 20 Rb 0.97603293225135 0.54280948991607 0.60374237105200 85.468 > 5 21 Rb 0.27396706774865 0.45719051008393 0.35374237105200 85.468 > 6 22 Rb 0.77396706774865 0.45719051008393 0.35374237105200 85.468 > 6 23 Rb 0.27396706774865 0.45719051008393 0.85374237105200 85.468 > 6 24 Rb 0.77396706774865 0.45719051008393 0.85374237105200 85.468 > 6 25 Rb 0.22603293225135 0.95719051008393 0.14625762894800 85.468 > 7 26 Rb 0.72603293225135 0.95719051008393 0.14625762894800 85.468 > 7 27 Rb 0.22603293225135 0.95719051008393 0.64625762894800 85.468 > 7 28 Rb 0.72603293225135 0.95719051008393 0.64625762894800 85.468 > 7 29 Rb 0.02396706774865 0.04280948991607 0.39625762894800 85.468 > 8 30 Rb 0.52396706774865 0.04280948991607 0.39625762894800 85.468 > 8 31 Rb 0.02396706774865 0.04280948991607 0.89625762894800 85.468 > 8 32 Rb 0.52396706774865 0.04280948991607 0.89625762894800 85.468 > 8 *33 Rb 0.07260441501973 0.75000000000000 0.29323110773788 85.468 > 9 34 Rb 0.57260441501973 0.75000000000000 0.29323110773788 85.468 > 9 35 Rb 0.07260441501973 0.75000000000000 0.79323110773788 85.468 > 9 36 Rb 0.57260441501973 0.75000000000000 0.79323110773788 85.468 > 9 37 Rb 0.17739558498027 0.25000000000000 0.04323110773788 85.468 > 10 38 Rb 0.67739558498027 0.25000000000000 0.04323110773788 85.468 > 10 39 Rb 0.17739558498027 0.25000000000000 0.54323110773788 85.468 > 10 40 Rb 0.67739558498027 0.25000000000000 0.54323110773788 85.468 > 10 41 Rb 0.32260441501973 0.75000000000000 0.45676889226212 85.468 > 11 42 Rb 0.82260441501973 0.75000000000000 0.45676889226212 85.468 > 11 43 Rb 0.32260441501973 0.75000000000000 0.95676889226212 85.468 > 11 44 Rb 0.82260441501973 0.75000000000000 0.95676889226212 85.468 > 11 45 Rb 0.42739558498027 0.25000000000000 0.20676889226212 85.468 > 12 46 Rb 0.92739558498027 0.25000000000000 0.20676889226212 85.468 > 12 47 Rb 0.42739558498027 0.25000000000000 0.70676889226212 85.468 > 12 48 Rb 0.92739558498027 0.25000000000000 0.70676889226212 85.468 > 12 *49 V 0.38952845450355 0.25000000000000 0.49191215256046 50.941 > 13 50 V 0.88952845450355 0.25000000000000 0.49191215256046 50.941 > 13 51 V 0.38952845450355 0.25000000000000 0.99191215256046 50.941 > 13 52 V 0.88952845450355 0.25000000000000 0.99191215256046 50.941 > 13 53 V 0.36047154549645 0.75000000000000 0.24191215256046 50.941 > 14 54 V 0.86047154549645 0.75000000000000 0.24191215256046 50.941 > 14 55 V 0.36047154549645 0.75000000000000 0.74191215256046 50.941 > 14 56 V 0.86047154549645 0.75000000000000 0.74191215256046 50.941 > 14 57 V 0.13952845450355 0.25000000000000 0.25808784743954 50.941 > 15 58 V 0.63952845450355 0.25000000000000 0.25808784743954 50.941 > 15 59 V 0.13952845450355 0.25000000000000 0.75808784743954 50.941 > 15 60 V 0.63952845450355 0.25000000000000 0.75808784743954 50.941 > 15 61 V 0.11047154549645 0.75000000000000 0.00808784743954 50.941 > 16 62 V 0.61047154549645 0.75000000000000 0.00808784743954 50.941 > 16 63 V 0.11047154549645 0.75000000000000 0.50808784743954 50.941 > 16 64 V 0.61047154549645 0.75000000000000 0.50808784743954 50.941 > 16 *65 S 0.39731291542769 0.25000000000000 0.37791776996897 32.065 > 17 66 S 0.89731291542769 0.25000000000000 0.37791776996897 32.065 > 17 67 S 0.39731291542769 0.25000000000000 0.87791776996897 32.065 > 17 68 S 0.89731291542769 0.25000000000000 0.87791776996897 32.065 > 17 69 S 0.35268708457231 0.75000000000000 0.12791776996897 32.065 > 18 70 S 0.85268708457231 0.75000000000000 0.12791776996897 32.065 > 18 71 S 0.35268708457231 0.75000000000000 0.62791776996897 32.065 > 18 72 S 0.85268708457231 0.75000000000000 0.62791776996897 32.065 > 18 73 S 0.14731291542769 0.25000000000000 0.37208223003103 32.065 > 19 74 S 0.64731291542769 0.25000000000000 0.37208223003103 32.065 > 19 75 S 0.14731291542769 0.25000000000000 0.87208223003103 32.065 > 19 76 S 0.64731291542769 0.25000000000000 0.87208223003103 32.065 > 19 77 S 0.10268708457231 0.75000000000000 0.12208223003103 32.065 > 20 78 S 0.60268708457231 0.75000000000000 0.12208223003103 32.065 > 20 79 S 0.10268708457231 0.75000000000000 0.62208223003103 32.065 > 20 80 S 0.60268708457231 0.75000000000000 0.62208223003103 32.065 > 20 *81 S 0.00431363130125 0.75000000000000 0.46368336734922 32.065 > 21 82 S 0.50431363130125 0.75000000000000 0.46368336734922 32.065 > 21 83 S 0.00431363130125 0.75000000000000 0.96368336734922 32.065 > 21 84 S 0.50431363130125 0.75000000000000 0.96368336734922 32.065 > 21 85 S 0.24568636869875 0.25000000000000 0.21368336734922 32.065 > 22 86 S 0.74568636869875 0.25000000000000 0.21368336734922 32.065 > 22 87 S 0.24568636869875 0.25000000000000 0.71368336734922 32.065 > 22 88 S 0.74568636869875 0.25000000000000 0.71368336734922 32.065 > 22 89 S 0.25431363130125 0.75000000000000 0.28631663265078 32.065 > 23 90 S 0.75431363130125 0.75000000000000 0.28631663265078 32.065 > 23 91 S 0.25431363130125 0.75000000000000 0.78631663265078 32.065 > 23 92 S 0.75431363130125 0.75000000000000 0.78631663265078 32.065 > 23 93 S 0.49568636869875 0.25000000000000 0.03631663265078 32.065 > 24 94 S 0.99568636869875 0.25000000000000 0.03631663265078 32.065 > 24 95 S 0.49568636869875 0.25000000000000 0.53631663265078 32.065 > 24 96 S 0.99568636869875 0.25000000000000 0.53631663265078 32.065 > 24 *97 S 0.16585502034281 0.58729522430114 0.47535792688097 32.065 > 25 98 S 0.66585502034281 0.58729522430114 0.47535792688097 32.065 > 25 99 S 0.16585502034281 0.58729522430114 0.97535792688097 32.065 > 25 100 S 0.66585502034281 0.58729522430114 0.97535792688097 32.065 > 25 101 S 0.08414497965719 0.41270477569886 0.22535792688097 32.065 > 26 102 S 0.58414497965719 0.41270477569886 0.22535792688097 32.065 > 26 103 S 0.08414497965719 0.41270477569886 0.72535792688097 32.065 > 26 104 S 0.58414497965719 0.41270477569886 0.72535792688097 32.065 > 26 105 S 0.41585502034281 0.91270477569886 0.27464207311903 32.065 > 27 106 S 0.91585502034281 0.91270477569886 0.27464207311903 32.065 > 27 107 S 0.41585502034281 0.91270477569886 0.77464207311903 32.065 > 27 108 S 0.91585502034281 0.91270477569886 0.77464207311903 32.065 > 27 109 S 0.33414497965719 0.08729522430113 0.02464207311903 32.065 > 28 110 S 0.83414497965719 0.08729522430113 0.02464207311903 32.065 > 28 111 S 0.33414497965719 0.08729522430113 0.52464207311903 32.065 > 28 112 S 0.83414497965719 0.08729522430113 0.52464207311903 32.065 > 28 113 S 0.33414497965719 0.41270477569886 0.02464207311903 32.065 > 29 114 S 0.83414497965719 0.41270477569886 0.02464207311903 32.065 > 29 115 S 0.33414497965719 0.41270477569886 0.52464207311903 32.065 > 29 116 S 0.83414497965719 0.41270477569886 0.52464207311903 32.065 > 29 117 S 0.41585502034281 0.58729522430114 0.27464207311903 32.065 > 30 118 S 0.91585502034281 0.58729522430114 0.27464207311903 32.065 > 30 119 S 0.41585502034281 0.58729522430114 0.77464207311903 32.065 > 30 120 S 0.91585502034281 0.58729522430114 0.77464207311903 32.065 > 30 121 S 0.08414497965719 0.08729522430113 0.22535792688097 32.065 > 31 122 S 0.58414497965719 0.08729522430113 0.22535792688097 32.065 > 31 123 S 0.08414497965719 0.08729522430113 0.72535792688097 32.065 > 31 124 S 0.58414497965719 0.08729522430113 0.72535792688097 32.065 > 31 125 S 0.16585502034281 0.91270477569886 0.47535792688097 32.065 > 32 126 S 0.66585502034281 0.91270477569886 0.47535792688097 32.065 > 32 127 S 0.16585502034281 0.91270477569886 0.97535792688097 32.065 > 32 128 S 0.66585502034281 0.91270477569886 0.97535792688097 32.065 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0526523 0.0000000 0.0000000 0.0000000 4.1640782 0.0000000 0.0000000 0.0000000 3.9881733 -------------------------- Born effective charges -------------------------- 1 Rb 1.1271360 0.2689644 -0.0753576 0.0556014 1.3175713 0.0726538 -0.1696888 0.1016147 1.0732959 2 Rb 1.1271360 0.2689644 0.0753576 0.0556014 1.3175713 -0.0726538 0.1696888 -0.1016147 1.0732959 3 Rb 1.1271360 -0.2689644 0.0753576 -0.0556014 1.3175713 0.0726538 0.1696888 0.1016147 1.0732959 4 Rb 1.1271360 -0.2689644 -0.0753576 -0.0556014 1.3175713 -0.0726538 -0.1696888 -0.1016147 1.0732959 5 Rb 1.1271360 0.2689644 -0.0753576 0.0556014 1.3175713 0.0726538 -0.1696888 0.1016147 1.0732959 6 Rb 1.1271360 0.2689644 0.0753576 0.0556014 1.3175713 -0.0726538 0.1696888 -0.1016147 1.0732959 7 Rb 1.1271360 -0.2689644 0.0753576 -0.0556014 1.3175713 0.0726538 0.1696888 0.1016147 1.0732959 8 Rb 1.1271360 -0.2689644 -0.0753576 -0.0556014 1.3175713 -0.0726538 -0.1696888 -0.1016147 1.0732959 9 Rb 1.5554393 0.0000000 0.0212231 0.0000000 1.1358752 0.0000000 -0.0640242 0.0000000 1.5863203 10 Rb 1.5554393 0.0000000 -0.0212231 0.0000000 1.1358752 0.0000000 0.0640242 0.0000000 1.5863203 11 Rb 1.5554393 0.0000000 -0.0212231 0.0000000 1.1358752 0.0000000 0.0640242 0.0000000 1.5863203 12 Rb 1.5554393 0.0000000 0.0212231 0.0000000 1.1358752 0.0000000 -0.0640242 0.0000000 1.5863203 13 V 2.0488864 0.0000000 0.0810645 0.0000000 2.3477412 0.0000000 -0.1247859 0.0000000 2.0935011 14 V 2.0488864 0.0000000 -0.0810645 0.0000000 2.3477412 0.0000000 0.1247859 0.0000000 2.0935011 15 V 2.0488864 0.0000000 -0.0810645 0.0000000 2.3477412 0.0000000 0.1247859 0.0000000 2.0935011 16 V 2.0488864 0.0000000 0.0810645 0.0000000 2.3477412 0.0000000 -0.1247859 0.0000000 2.0935011 17 S -0.7635311 0.0000000 0.1021876 0.0000000 -0.7423239 0.0000000 0.1101274 0.0000000 -2.9443479 18 S -0.7635311 0.0000000 -0.1021876 0.0000000 -0.7423239 0.0000000 -0.1101274 0.0000000 -2.9443479 19 S -0.7635311 0.0000000 -0.1021876 0.0000000 -0.7423239 0.0000000 -0.1101274 0.0000000 -2.9443479 20 S -0.7635311 0.0000000 0.1021876 0.0000000 -0.7423239 0.0000000 0.1101274 0.0000000 -2.9443479 21 S -2.5735390 0.0000000 -0.7517820 0.0000000 -0.7518378 0.0000000 -0.5436676 0.0000000 -1.0898589 22 S -2.5735390 0.0000000 0.7517820 0.0000000 -0.7518378 0.0000000 0.5436676 0.0000000 -1.0898589 23 S -2.5735390 0.0000000 0.7517820 0.0000000 -0.7518378 0.0000000 0.5436676 0.0000000 -1.0898589 24 S -2.5735390 0.0000000 -0.7517820 0.0000000 -0.7518378 0.0000000 -0.5436676 0.0000000 -1.0898589 25 S -1.2607637 0.7560914 0.3000527 0.9999757 -2.3122987 -0.5860285 0.3194205 -0.6590983 -0.8961032 26 S -1.2607637 0.7560914 -0.3000527 0.9999757 -2.3122987 0.5860285 -0.3194205 0.6590983 -0.8961032 27 S -1.2607637 -0.7560914 -0.3000527 -0.9999757 -2.3122987 -0.5860285 -0.3194205 -0.6590983 -0.8961032 28 S -1.2607637 -0.7560914 0.3000527 -0.9999757 -2.3122987 0.5860285 0.3194205 0.6590983 -0.8961032 29 S -1.2607637 0.7560914 0.3000527 0.9999757 -2.3122987 -0.5860285 0.3194205 -0.6590983 -0.8961032 30 S -1.2607637 0.7560914 -0.3000527 0.9999757 -2.3122987 0.5860285 -0.3194205 0.6590983 -0.8961032 31 S -1.2607637 -0.7560914 -0.3000527 -0.9999757 -2.3122987 -0.5860285 -0.3194205 -0.6590983 -0.8961032 32 S -1.2607637 -0.7560914 0.3000527 -0.9999757 -2.3122987 0.5860285 0.3194205 0.6590983 -0.8961032 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 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: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 132 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 8), data: (640, 20) @ (20, 8) |-- (140, 132), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.011 Solver_block: 100 / 480 - Time: 0.841 Solver_block: 200 / 480 - Time: 0.756 Solver_block: 300 / 480 - Time: 0.903 Solver_block: 400 / 480 - Time: 0.822 Solver_block: 480 / 480 - Time: 0.678 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.416 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 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: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 132 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 8), data: (640, 20) @ (20, 8) |-- (140, 132), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:47:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:47:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.367178249999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.895192240000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.391669000000002 Atomic positions (fractional): 1 Rb 0.04793413549729 0.45719051008393 0.79251525789599 85.468 2 Rb 0.45206586450271 0.54280948991607 0.29251525789599 85.468 3 Rb 0.54793413549729 0.04280948991607 0.70748474210401 85.468 4 Rb 0.95206586450271 0.95719051008393 0.20748474210400 85.468 5 Rb 0.95206586450271 0.54280948991607 0.20748474210400 85.468 6 Rb 0.54793413549729 0.45719051008393 0.70748474210401 85.468 7 Rb 0.45206586450271 0.95719051008393 0.29251525789599 85.468 8 Rb 0.04793413549729 0.04280948991607 0.79251525789599 85.468 9 Rb 0.14520883003945 0.75000000000000 0.58646221547576 85.468 10 Rb 0.35479116996055 0.25000000000000 0.08646221547576 85.468 11 Rb 0.64520883003945 0.75000000000000 0.91353778452424 85.468 12 Rb 0.85479116996055 0.25000000000000 0.41353778452424 85.468 13 V 0.77905690900709 0.25000000000000 0.98382430512091 50.941 14 V 0.72094309099291 0.75000000000000 0.48382430512091 50.941 15 V 0.27905690900709 0.25000000000000 0.51617569487909 50.941 16 V 0.22094309099291 0.75000000000000 0.01617569487909 50.941 17 S 0.79462583085538 0.25000000000000 0.75583553993793 32.065 18 S 0.70537416914462 0.75000000000000 0.25583553993793 32.065 19 S 0.29462583085539 0.25000000000000 0.74416446006207 32.065 20 S 0.20537416914462 0.75000000000000 0.24416446006207 32.065 21 S 0.00862726260251 0.75000000000000 0.92736673469844 32.065 22 S 0.49137273739749 0.25000000000000 0.42736673469844 32.065 23 S 0.50862726260251 0.75000000000000 0.57263326530156 32.065 24 S 0.99137273739749 0.25000000000000 0.07263326530156 32.065 25 S 0.33171004068561 0.58729522430114 0.95071585376194 32.065 26 S 0.16828995931439 0.41270477569886 0.45071585376194 32.065 27 S 0.83171004068561 0.91270477569886 0.54928414623806 32.065 28 S 0.66828995931439 0.08729522430113 0.04928414623806 32.065 29 S 0.66828995931439 0.41270477569886 0.04928414623806 32.065 30 S 0.83171004068561 0.58729522430114 0.54928414623806 32.065 31 S 0.16828995931439 0.08729522430113 0.45071585376194 32.065 32 S 0.33171004068561 0.91270477569886 0.95071585376194 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.734356499999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.895192240000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.783338000000004 Atomic positions (fractional): 1 Rb 0.02396706774865 0.45719051008393 0.39625762894800 85.468 > 1 2 Rb 0.52396706774865 0.45719051008393 0.39625762894800 85.468 > 1 3 Rb 0.02396706774865 0.45719051008393 0.89625762894800 85.468 > 1 4 Rb 0.52396706774865 0.45719051008393 0.89625762894800 85.468 > 1 5 Rb 0.22603293225135 0.54280948991607 0.14625762894800 85.468 > 5 6 Rb 0.72603293225135 0.54280948991607 0.14625762894800 85.468 > 5 7 Rb 0.22603293225135 0.54280948991607 0.64625762894800 85.468 > 5 8 Rb 0.72603293225135 0.54280948991607 0.64625762894800 85.468 > 5 9 Rb 0.27396706774865 0.04280948991607 0.35374237105200 85.468 > 9 10 Rb 0.77396706774865 0.04280948991607 0.35374237105200 85.468 > 9 11 Rb 0.27396706774865 0.04280948991607 0.85374237105200 85.468 > 9 12 Rb 0.77396706774865 0.04280948991607 0.85374237105200 85.468 > 9 13 Rb 0.47603293225135 0.95719051008393 0.10374237105200 85.468 > 13 14 Rb 0.97603293225135 0.95719051008393 0.10374237105200 85.468 > 13 15 Rb 0.47603293225135 0.95719051008393 0.60374237105200 85.468 > 13 16 Rb 0.97603293225135 0.95719051008393 0.60374237105200 85.468 > 13 17 Rb 0.47603293225135 0.54280948991607 0.10374237105200 85.468 > 17 18 Rb 0.97603293225135 0.54280948991607 0.10374237105200 85.468 > 17 19 Rb 0.47603293225135 0.54280948991607 0.60374237105200 85.468 > 17 20 Rb 0.97603293225135 0.54280948991607 0.60374237105200 85.468 > 17 21 Rb 0.27396706774865 0.45719051008393 0.35374237105200 85.468 > 21 22 Rb 0.77396706774865 0.45719051008393 0.35374237105200 85.468 > 21 23 Rb 0.27396706774865 0.45719051008393 0.85374237105200 85.468 > 21 24 Rb 0.77396706774865 0.45719051008393 0.85374237105200 85.468 > 21 25 Rb 0.22603293225135 0.95719051008393 0.14625762894800 85.468 > 25 26 Rb 0.72603293225135 0.95719051008393 0.14625762894800 85.468 > 25 27 Rb 0.22603293225135 0.95719051008393 0.64625762894800 85.468 > 25 28 Rb 0.72603293225135 0.95719051008393 0.64625762894800 85.468 > 25 29 Rb 0.02396706774865 0.04280948991607 0.39625762894800 85.468 > 29 30 Rb 0.52396706774865 0.04280948991607 0.39625762894800 85.468 > 29 31 Rb 0.02396706774865 0.04280948991607 0.89625762894800 85.468 > 29 32 Rb 0.52396706774865 0.04280948991607 0.89625762894800 85.468 > 29 33 Rb 0.07260441501973 0.75000000000000 0.29323110773788 85.468 > 33 34 Rb 0.57260441501973 0.75000000000000 0.29323110773788 85.468 > 33 35 Rb 0.07260441501973 0.75000000000000 0.79323110773788 85.468 > 33 36 Rb 0.57260441501973 0.75000000000000 0.79323110773788 85.468 > 33 37 Rb 0.17739558498027 0.25000000000000 0.04323110773788 85.468 > 37 38 Rb 0.67739558498027 0.25000000000000 0.04323110773788 85.468 > 37 39 Rb 0.17739558498027 0.25000000000000 0.54323110773788 85.468 > 37 40 Rb 0.67739558498027 0.25000000000000 0.54323110773788 85.468 > 37 41 Rb 0.32260441501973 0.75000000000000 0.45676889226212 85.468 > 41 42 Rb 0.82260441501973 0.75000000000000 0.45676889226212 85.468 > 41 43 Rb 0.32260441501973 0.75000000000000 0.95676889226212 85.468 > 41 44 Rb 0.82260441501973 0.75000000000000 0.95676889226212 85.468 > 41 45 Rb 0.42739558498027 0.25000000000000 0.20676889226212 85.468 > 45 46 Rb 0.92739558498027 0.25000000000000 0.20676889226212 85.468 > 45 47 Rb 0.42739558498027 0.25000000000000 0.70676889226212 85.468 > 45 48 Rb 0.92739558498027 0.25000000000000 0.70676889226212 85.468 > 45 49 V 0.38952845450355 0.25000000000000 0.49191215256046 50.941 > 49 50 V 0.88952845450355 0.25000000000000 0.49191215256046 50.941 > 49 51 V 0.38952845450355 0.25000000000000 0.99191215256046 50.941 > 49 52 V 0.88952845450355 0.25000000000000 0.99191215256046 50.941 > 49 53 V 0.36047154549645 0.75000000000000 0.24191215256046 50.941 > 53 54 V 0.86047154549645 0.75000000000000 0.24191215256046 50.941 > 53 55 V 0.36047154549645 0.75000000000000 0.74191215256046 50.941 > 53 56 V 0.86047154549645 0.75000000000000 0.74191215256046 50.941 > 53 57 V 0.13952845450355 0.25000000000000 0.25808784743954 50.941 > 57 58 V 0.63952845450355 0.25000000000000 0.25808784743954 50.941 > 57 59 V 0.13952845450355 0.25000000000000 0.75808784743954 50.941 > 57 60 V 0.63952845450355 0.25000000000000 0.75808784743954 50.941 > 57 61 V 0.11047154549645 0.75000000000000 0.00808784743954 50.941 > 61 62 V 0.61047154549645 0.75000000000000 0.00808784743954 50.941 > 61 63 V 0.11047154549645 0.75000000000000 0.50808784743954 50.941 > 61 64 V 0.61047154549645 0.75000000000000 0.50808784743954 50.941 > 61 65 S 0.39731291542769 0.25000000000000 0.37791776996897 32.065 > 65 66 S 0.89731291542769 0.25000000000000 0.37791776996897 32.065 > 65 67 S 0.39731291542769 0.25000000000000 0.87791776996897 32.065 > 65 68 S 0.89731291542769 0.25000000000000 0.87791776996897 32.065 > 65 69 S 0.35268708457231 0.75000000000000 0.12791776996897 32.065 > 69 70 S 0.85268708457231 0.75000000000000 0.12791776996897 32.065 > 69 71 S 0.35268708457231 0.75000000000000 0.62791776996897 32.065 > 69 72 S 0.85268708457231 0.75000000000000 0.62791776996897 32.065 > 69 73 S 0.14731291542769 0.25000000000000 0.37208223003103 32.065 > 73 74 S 0.64731291542769 0.25000000000000 0.37208223003103 32.065 > 73 75 S 0.14731291542769 0.25000000000000 0.87208223003103 32.065 > 73 76 S 0.64731291542769 0.25000000000000 0.87208223003103 32.065 > 73 77 S 0.10268708457231 0.75000000000000 0.12208223003103 32.065 > 77 78 S 0.60268708457231 0.75000000000000 0.12208223003103 32.065 > 77 79 S 0.10268708457231 0.75000000000000 0.62208223003103 32.065 > 77 80 S 0.60268708457231 0.75000000000000 0.62208223003103 32.065 > 77 81 S 0.00431363130125 0.75000000000000 0.46368336734922 32.065 > 81 82 S 0.50431363130125 0.75000000000000 0.46368336734922 32.065 > 81 83 S 0.00431363130125 0.75000000000000 0.96368336734922 32.065 > 81 84 S 0.50431363130125 0.75000000000000 0.96368336734922 32.065 > 81 85 S 0.24568636869875 0.25000000000000 0.21368336734922 32.065 > 85 86 S 0.74568636869875 0.25000000000000 0.21368336734922 32.065 > 85 87 S 0.24568636869875 0.25000000000000 0.71368336734922 32.065 > 85 88 S 0.74568636869875 0.25000000000000 0.71368336734922 32.065 > 85 89 S 0.25431363130125 0.75000000000000 0.28631663265078 32.065 > 89 90 S 0.75431363130125 0.75000000000000 0.28631663265078 32.065 > 89 91 S 0.25431363130125 0.75000000000000 0.78631663265078 32.065 > 89 92 S 0.75431363130125 0.75000000000000 0.78631663265078 32.065 > 89 93 S 0.49568636869875 0.25000000000000 0.03631663265078 32.065 > 93 94 S 0.99568636869875 0.25000000000000 0.03631663265078 32.065 > 93 95 S 0.49568636869875 0.25000000000000 0.53631663265078 32.065 > 93 96 S 0.99568636869875 0.25000000000000 0.53631663265078 32.065 > 93 97 S 0.16585502034281 0.58729522430114 0.47535792688097 32.065 > 97 98 S 0.66585502034281 0.58729522430114 0.47535792688097 32.065 > 97 99 S 0.16585502034281 0.58729522430114 0.97535792688097 32.065 > 97 100 S 0.66585502034281 0.58729522430114 0.97535792688097 32.065 > 97 101 S 0.08414497965719 0.41270477569886 0.22535792688097 32.065 > 101 102 S 0.58414497965719 0.41270477569886 0.22535792688097 32.065 > 101 103 S 0.08414497965719 0.41270477569886 0.72535792688097 32.065 > 101 104 S 0.58414497965719 0.41270477569886 0.72535792688097 32.065 > 101 105 S 0.41585502034281 0.91270477569886 0.27464207311903 32.065 > 105 106 S 0.91585502034281 0.91270477569886 0.27464207311903 32.065 > 105 107 S 0.41585502034281 0.91270477569886 0.77464207311903 32.065 > 105 108 S 0.91585502034281 0.91270477569886 0.77464207311903 32.065 > 105 109 S 0.33414497965719 0.08729522430113 0.02464207311903 32.065 > 109 110 S 0.83414497965719 0.08729522430113 0.02464207311903 32.065 > 109 111 S 0.33414497965719 0.08729522430113 0.52464207311903 32.065 > 109 112 S 0.83414497965719 0.08729522430113 0.52464207311903 32.065 > 109 113 S 0.33414497965719 0.41270477569886 0.02464207311903 32.065 > 113 114 S 0.83414497965719 0.41270477569886 0.02464207311903 32.065 > 113 115 S 0.33414497965719 0.41270477569886 0.52464207311903 32.065 > 113 116 S 0.83414497965719 0.41270477569886 0.52464207311903 32.065 > 113 117 S 0.41585502034281 0.58729522430114 0.27464207311903 32.065 > 117 118 S 0.91585502034281 0.58729522430114 0.27464207311903 32.065 > 117 119 S 0.41585502034281 0.58729522430114 0.77464207311903 32.065 > 117 120 S 0.91585502034281 0.58729522430114 0.77464207311903 32.065 > 117 121 S 0.08414497965719 0.08729522430113 0.22535792688097 32.065 > 121 122 S 0.58414497965719 0.08729522430113 0.22535792688097 32.065 > 121 123 S 0.08414497965719 0.08729522430113 0.72535792688097 32.065 > 121 124 S 0.58414497965719 0.08729522430113 0.72535792688097 32.065 > 121 125 S 0.16585502034281 0.91270477569886 0.47535792688097 32.065 > 125 126 S 0.66585502034281 0.91270477569886 0.47535792688097 32.065 > 125 127 S 0.16585502034281 0.91270477569886 0.97535792688097 32.065 > 125 128 S 0.66585502034281 0.91270477569886 0.97535792688097 32.065 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0526523 0.0000000 0.0000000 0.0000000 4.1640782 0.0000000 0.0000000 0.0000000 3.9881733 -------------------------- Born effective charges -------------------------- 1 Rb 1.1271360 0.2689644 -0.0753576 0.0556014 1.3175713 0.0726538 -0.1696888 0.1016147 1.0732959 2 Rb 1.1271360 0.2689644 0.0753576 0.0556014 1.3175713 -0.0726538 0.1696888 -0.1016147 1.0732959 3 Rb 1.1271360 -0.2689644 0.0753576 -0.0556014 1.3175713 0.0726538 0.1696888 0.1016147 1.0732959 4 Rb 1.1271360 -0.2689644 -0.0753576 -0.0556014 1.3175713 -0.0726538 -0.1696888 -0.1016147 1.0732959 5 Rb 1.1271360 0.2689644 -0.0753576 0.0556014 1.3175713 0.0726538 -0.1696888 0.1016147 1.0732959 6 Rb 1.1271360 0.2689644 0.0753576 0.0556014 1.3175713 -0.0726538 0.1696888 -0.1016147 1.0732959 7 Rb 1.1271360 -0.2689644 0.0753576 -0.0556014 1.3175713 0.0726538 0.1696888 0.1016147 1.0732959 8 Rb 1.1271360 -0.2689644 -0.0753576 -0.0556014 1.3175713 -0.0726538 -0.1696888 -0.1016147 1.0732959 9 Rb 1.5554393 0.0000000 0.0212231 0.0000000 1.1358752 0.0000000 -0.0640242 0.0000000 1.5863203 10 Rb 1.5554393 0.0000000 -0.0212231 0.0000000 1.1358752 0.0000000 0.0640242 0.0000000 1.5863203 11 Rb 1.5554393 0.0000000 -0.0212231 0.0000000 1.1358752 0.0000000 0.0640242 0.0000000 1.5863203 12 Rb 1.5554393 0.0000000 0.0212231 0.0000000 1.1358752 0.0000000 -0.0640242 0.0000000 1.5863203 13 V 2.0488864 0.0000000 0.0810645 0.0000000 2.3477412 0.0000000 -0.1247859 0.0000000 2.0935011 14 V 2.0488864 0.0000000 -0.0810645 0.0000000 2.3477412 0.0000000 0.1247859 0.0000000 2.0935011 15 V 2.0488864 0.0000000 -0.0810645 0.0000000 2.3477412 0.0000000 0.1247859 0.0000000 2.0935011 16 V 2.0488864 0.0000000 0.0810645 0.0000000 2.3477412 0.0000000 -0.1247859 0.0000000 2.0935011 17 S -0.7635311 0.0000000 0.1021876 0.0000000 -0.7423239 0.0000000 0.1101274 0.0000000 -2.9443479 18 S -0.7635311 0.0000000 -0.1021876 0.0000000 -0.7423239 0.0000000 -0.1101274 0.0000000 -2.9443479 19 S -0.7635311 0.0000000 -0.1021876 0.0000000 -0.7423239 0.0000000 -0.1101274 0.0000000 -2.9443479 20 S -0.7635311 0.0000000 0.1021876 0.0000000 -0.7423239 0.0000000 0.1101274 0.0000000 -2.9443479 21 S -2.5735390 0.0000000 -0.7517820 0.0000000 -0.7518378 0.0000000 -0.5436676 0.0000000 -1.0898589 22 S -2.5735390 0.0000000 0.7517820 0.0000000 -0.7518378 0.0000000 0.5436676 0.0000000 -1.0898589 23 S -2.5735390 0.0000000 0.7517820 0.0000000 -0.7518378 0.0000000 0.5436676 0.0000000 -1.0898589 24 S -2.5735390 0.0000000 -0.7517820 0.0000000 -0.7518378 0.0000000 -0.5436676 0.0000000 -1.0898589 25 S -1.2607637 0.7560914 0.3000527 0.9999757 -2.3122987 -0.5860285 0.3194205 -0.6590983 -0.8961032 26 S -1.2607637 0.7560914 -0.3000527 0.9999757 -2.3122987 0.5860285 -0.3194205 0.6590983 -0.8961032 27 S -1.2607637 -0.7560914 -0.3000527 -0.9999757 -2.3122987 -0.5860285 -0.3194205 -0.6590983 -0.8961032 28 S -1.2607637 -0.7560914 0.3000527 -0.9999757 -2.3122987 0.5860285 0.3194205 0.6590983 -0.8961032 29 S -1.2607637 0.7560914 0.3000527 0.9999757 -2.3122987 -0.5860285 0.3194205 -0.6590983 -0.8961032 30 S -1.2607637 0.7560914 -0.3000527 0.9999757 -2.3122987 0.5860285 -0.3194205 0.6590983 -0.8961032 31 S -1.2607637 -0.7560914 -0.3000527 -0.9999757 -2.3122987 -0.5860285 -0.3194205 -0.6590983 -0.8961032 32 S -1.2607637 -0.7560914 0.3000527 -0.9999757 -2.3122987 0.5860285 0.3194205 0.6590983 -0.8961032 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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: -0.00000002 (yzy) -0.00000002 (yzy) -0.00000002 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:48:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:48:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.367178249999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.895192240000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.391669000000002 Atomic positions (fractional): 1 Rb 0.04793413549729 0.45719051008393 0.79251525789599 85.468 2 Rb 0.45206586450271 0.54280948991607 0.29251525789599 85.468 3 Rb 0.54793413549729 0.04280948991607 0.70748474210401 85.468 4 Rb 0.95206586450271 0.95719051008393 0.20748474210400 85.468 5 Rb 0.95206586450271 0.54280948991607 0.20748474210400 85.468 6 Rb 0.54793413549729 0.45719051008393 0.70748474210401 85.468 7 Rb 0.45206586450271 0.95719051008393 0.29251525789599 85.468 8 Rb 0.04793413549729 0.04280948991607 0.79251525789599 85.468 9 Rb 0.14520883003945 0.75000000000000 0.58646221547576 85.468 10 Rb 0.35479116996055 0.25000000000000 0.08646221547576 85.468 11 Rb 0.64520883003945 0.75000000000000 0.91353778452424 85.468 12 Rb 0.85479116996055 0.25000000000000 0.41353778452424 85.468 13 V 0.77905690900709 0.25000000000000 0.98382430512091 50.941 14 V 0.72094309099291 0.75000000000000 0.48382430512091 50.941 15 V 0.27905690900709 0.25000000000000 0.51617569487909 50.941 16 V 0.22094309099291 0.75000000000000 0.01617569487909 50.941 17 S 0.79462583085538 0.25000000000000 0.75583553993793 32.065 18 S 0.70537416914462 0.75000000000000 0.25583553993793 32.065 19 S 0.29462583085539 0.25000000000000 0.74416446006207 32.065 20 S 0.20537416914462 0.75000000000000 0.24416446006207 32.065 21 S 0.00862726260251 0.75000000000000 0.92736673469844 32.065 22 S 0.49137273739749 0.25000000000000 0.42736673469844 32.065 23 S 0.50862726260251 0.75000000000000 0.57263326530156 32.065 24 S 0.99137273739749 0.25000000000000 0.07263326530156 32.065 25 S 0.33171004068561 0.58729522430114 0.95071585376194 32.065 26 S 0.16828995931439 0.41270477569886 0.45071585376194 32.065 27 S 0.83171004068561 0.91270477569886 0.54928414623806 32.065 28 S 0.66828995931439 0.08729522430113 0.04928414623806 32.065 29 S 0.66828995931439 0.41270477569886 0.04928414623806 32.065 30 S 0.83171004068561 0.58729522430114 0.54928414623806 32.065 31 S 0.16828995931439 0.08729522430113 0.45071585376194 32.065 32 S 0.33171004068561 0.91270477569886 0.95071585376194 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.734356499999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.895192240000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.783338000000004 Atomic positions (fractional): 1 Rb 0.02396706774865 0.45719051008393 0.39625762894800 85.468 > 1 2 Rb 0.52396706774865 0.45719051008393 0.39625762894800 85.468 > 1 3 Rb 0.02396706774865 0.45719051008393 0.89625762894800 85.468 > 1 4 Rb 0.52396706774865 0.45719051008393 0.89625762894800 85.468 > 1 5 Rb 0.22603293225135 0.54280948991607 0.14625762894800 85.468 > 5 6 Rb 0.72603293225135 0.54280948991607 0.14625762894800 85.468 > 5 7 Rb 0.22603293225135 0.54280948991607 0.64625762894800 85.468 > 5 8 Rb 0.72603293225135 0.54280948991607 0.64625762894800 85.468 > 5 9 Rb 0.27396706774865 0.04280948991607 0.35374237105200 85.468 > 9 10 Rb 0.77396706774865 0.04280948991607 0.35374237105200 85.468 > 9 11 Rb 0.27396706774865 0.04280948991607 0.85374237105200 85.468 > 9 12 Rb 0.77396706774865 0.04280948991607 0.85374237105200 85.468 > 9 13 Rb 0.47603293225135 0.95719051008393 0.10374237105200 85.468 > 13 14 Rb 0.97603293225135 0.95719051008393 0.10374237105200 85.468 > 13 15 Rb 0.47603293225135 0.95719051008393 0.60374237105200 85.468 > 13 16 Rb 0.97603293225135 0.95719051008393 0.60374237105200 85.468 > 13 17 Rb 0.47603293225135 0.54280948991607 0.10374237105200 85.468 > 17 18 Rb 0.97603293225135 0.54280948991607 0.10374237105200 85.468 > 17 19 Rb 0.47603293225135 0.54280948991607 0.60374237105200 85.468 > 17 20 Rb 0.97603293225135 0.54280948991607 0.60374237105200 85.468 > 17 21 Rb 0.27396706774865 0.45719051008393 0.35374237105200 85.468 > 21 22 Rb 0.77396706774865 0.45719051008393 0.35374237105200 85.468 > 21 23 Rb 0.27396706774865 0.45719051008393 0.85374237105200 85.468 > 21 24 Rb 0.77396706774865 0.45719051008393 0.85374237105200 85.468 > 21 25 Rb 0.22603293225135 0.95719051008393 0.14625762894800 85.468 > 25 26 Rb 0.72603293225135 0.95719051008393 0.14625762894800 85.468 > 25 27 Rb 0.22603293225135 0.95719051008393 0.64625762894800 85.468 > 25 28 Rb 0.72603293225135 0.95719051008393 0.64625762894800 85.468 > 25 29 Rb 0.02396706774865 0.04280948991607 0.39625762894800 85.468 > 29 30 Rb 0.52396706774865 0.04280948991607 0.39625762894800 85.468 > 29 31 Rb 0.02396706774865 0.04280948991607 0.89625762894800 85.468 > 29 32 Rb 0.52396706774865 0.04280948991607 0.89625762894800 85.468 > 29 33 Rb 0.07260441501973 0.75000000000000 0.29323110773788 85.468 > 33 34 Rb 0.57260441501973 0.75000000000000 0.29323110773788 85.468 > 33 35 Rb 0.07260441501973 0.75000000000000 0.79323110773788 85.468 > 33 36 Rb 0.57260441501973 0.75000000000000 0.79323110773788 85.468 > 33 37 Rb 0.17739558498027 0.25000000000000 0.04323110773788 85.468 > 37 38 Rb 0.67739558498027 0.25000000000000 0.04323110773788 85.468 > 37 39 Rb 0.17739558498027 0.25000000000000 0.54323110773788 85.468 > 37 40 Rb 0.67739558498027 0.25000000000000 0.54323110773788 85.468 > 37 41 Rb 0.32260441501973 0.75000000000000 0.45676889226212 85.468 > 41 42 Rb 0.82260441501973 0.75000000000000 0.45676889226212 85.468 > 41 43 Rb 0.32260441501973 0.75000000000000 0.95676889226212 85.468 > 41 44 Rb 0.82260441501973 0.75000000000000 0.95676889226212 85.468 > 41 45 Rb 0.42739558498027 0.25000000000000 0.20676889226212 85.468 > 45 46 Rb 0.92739558498027 0.25000000000000 0.20676889226212 85.468 > 45 47 Rb 0.42739558498027 0.25000000000000 0.70676889226212 85.468 > 45 48 Rb 0.92739558498027 0.25000000000000 0.70676889226212 85.468 > 45 49 V 0.38952845450355 0.25000000000000 0.49191215256046 50.941 > 49 50 V 0.88952845450355 0.25000000000000 0.49191215256046 50.941 > 49 51 V 0.38952845450355 0.25000000000000 0.99191215256046 50.941 > 49 52 V 0.88952845450355 0.25000000000000 0.99191215256046 50.941 > 49 53 V 0.36047154549645 0.75000000000000 0.24191215256046 50.941 > 53 54 V 0.86047154549645 0.75000000000000 0.24191215256046 50.941 > 53 55 V 0.36047154549645 0.75000000000000 0.74191215256046 50.941 > 53 56 V 0.86047154549645 0.75000000000000 0.74191215256046 50.941 > 53 57 V 0.13952845450355 0.25000000000000 0.25808784743954 50.941 > 57 58 V 0.63952845450355 0.25000000000000 0.25808784743954 50.941 > 57 59 V 0.13952845450355 0.25000000000000 0.75808784743954 50.941 > 57 60 V 0.63952845450355 0.25000000000000 0.75808784743954 50.941 > 57 61 V 0.11047154549645 0.75000000000000 0.00808784743954 50.941 > 61 62 V 0.61047154549645 0.75000000000000 0.00808784743954 50.941 > 61 63 V 0.11047154549645 0.75000000000000 0.50808784743954 50.941 > 61 64 V 0.61047154549645 0.75000000000000 0.50808784743954 50.941 > 61 65 S 0.39731291542769 0.25000000000000 0.37791776996897 32.065 > 65 66 S 0.89731291542769 0.25000000000000 0.37791776996897 32.065 > 65 67 S 0.39731291542769 0.25000000000000 0.87791776996897 32.065 > 65 68 S 0.89731291542769 0.25000000000000 0.87791776996897 32.065 > 65 69 S 0.35268708457231 0.75000000000000 0.12791776996897 32.065 > 69 70 S 0.85268708457231 0.75000000000000 0.12791776996897 32.065 > 69 71 S 0.35268708457231 0.75000000000000 0.62791776996897 32.065 > 69 72 S 0.85268708457231 0.75000000000000 0.62791776996897 32.065 > 69 73 S 0.14731291542769 0.25000000000000 0.37208223003103 32.065 > 73 74 S 0.64731291542769 0.25000000000000 0.37208223003103 32.065 > 73 75 S 0.14731291542769 0.25000000000000 0.87208223003103 32.065 > 73 76 S 0.64731291542769 0.25000000000000 0.87208223003103 32.065 > 73 77 S 0.10268708457231 0.75000000000000 0.12208223003103 32.065 > 77 78 S 0.60268708457231 0.75000000000000 0.12208223003103 32.065 > 77 79 S 0.10268708457231 0.75000000000000 0.62208223003103 32.065 > 77 80 S 0.60268708457231 0.75000000000000 0.62208223003103 32.065 > 77 81 S 0.00431363130125 0.75000000000000 0.46368336734922 32.065 > 81 82 S 0.50431363130125 0.75000000000000 0.46368336734922 32.065 > 81 83 S 0.00431363130125 0.75000000000000 0.96368336734922 32.065 > 81 84 S 0.50431363130125 0.75000000000000 0.96368336734922 32.065 > 81 85 S 0.24568636869875 0.25000000000000 0.21368336734922 32.065 > 85 86 S 0.74568636869875 0.25000000000000 0.21368336734922 32.065 > 85 87 S 0.24568636869875 0.25000000000000 0.71368336734922 32.065 > 85 88 S 0.74568636869875 0.25000000000000 0.71368336734922 32.065 > 85 89 S 0.25431363130125 0.75000000000000 0.28631663265078 32.065 > 89 90 S 0.75431363130125 0.75000000000000 0.28631663265078 32.065 > 89 91 S 0.25431363130125 0.75000000000000 0.78631663265078 32.065 > 89 92 S 0.75431363130125 0.75000000000000 0.78631663265078 32.065 > 89 93 S 0.49568636869875 0.25000000000000 0.03631663265078 32.065 > 93 94 S 0.99568636869875 0.25000000000000 0.03631663265078 32.065 > 93 95 S 0.49568636869875 0.25000000000000 0.53631663265078 32.065 > 93 96 S 0.99568636869875 0.25000000000000 0.53631663265078 32.065 > 93 97 S 0.16585502034281 0.58729522430114 0.47535792688097 32.065 > 97 98 S 0.66585502034281 0.58729522430114 0.47535792688097 32.065 > 97 99 S 0.16585502034281 0.58729522430114 0.97535792688097 32.065 > 97 100 S 0.66585502034281 0.58729522430114 0.97535792688097 32.065 > 97 101 S 0.08414497965719 0.41270477569886 0.22535792688097 32.065 > 101 102 S 0.58414497965719 0.41270477569886 0.22535792688097 32.065 > 101 103 S 0.08414497965719 0.41270477569886 0.72535792688097 32.065 > 101 104 S 0.58414497965719 0.41270477569886 0.72535792688097 32.065 > 101 105 S 0.41585502034281 0.91270477569886 0.27464207311903 32.065 > 105 106 S 0.91585502034281 0.91270477569886 0.27464207311903 32.065 > 105 107 S 0.41585502034281 0.91270477569886 0.77464207311903 32.065 > 105 108 S 0.91585502034281 0.91270477569886 0.77464207311903 32.065 > 105 109 S 0.33414497965719 0.08729522430113 0.02464207311903 32.065 > 109 110 S 0.83414497965719 0.08729522430113 0.02464207311903 32.065 > 109 111 S 0.33414497965719 0.08729522430113 0.52464207311903 32.065 > 109 112 S 0.83414497965719 0.08729522430113 0.52464207311903 32.065 > 109 113 S 0.33414497965719 0.41270477569886 0.02464207311903 32.065 > 113 114 S 0.83414497965719 0.41270477569886 0.02464207311903 32.065 > 113 115 S 0.33414497965719 0.41270477569886 0.52464207311903 32.065 > 113 116 S 0.83414497965719 0.41270477569886 0.52464207311903 32.065 > 113 117 S 0.41585502034281 0.58729522430114 0.27464207311903 32.065 > 117 118 S 0.91585502034281 0.58729522430114 0.27464207311903 32.065 > 117 119 S 0.41585502034281 0.58729522430114 0.77464207311903 32.065 > 117 120 S 0.91585502034281 0.58729522430114 0.77464207311903 32.065 > 117 121 S 0.08414497965719 0.08729522430113 0.22535792688097 32.065 > 121 122 S 0.58414497965719 0.08729522430113 0.22535792688097 32.065 > 121 123 S 0.08414497965719 0.08729522430113 0.72535792688097 32.065 > 121 124 S 0.58414497965719 0.08729522430113 0.72535792688097 32.065 > 121 125 S 0.16585502034281 0.91270477569886 0.47535792688097 32.065 > 125 126 S 0.66585502034281 0.91270477569886 0.47535792688097 32.065 > 125 127 S 0.16585502034281 0.91270477569886 0.97535792688097 32.065 > 125 128 S 0.66585502034281 0.91270477569886 0.97535792688097 32.065 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0526523 0.0000000 0.0000000 0.0000000 4.1640782 0.0000000 0.0000000 0.0000000 3.9881733 -------------------------- Born effective charges -------------------------- 1 Rb 1.1271360 0.2689644 -0.0753576 0.0556014 1.3175713 0.0726538 -0.1696888 0.1016147 1.0732959 2 Rb 1.1271360 0.2689644 0.0753576 0.0556014 1.3175713 -0.0726538 0.1696888 -0.1016147 1.0732959 3 Rb 1.1271360 -0.2689644 0.0753576 -0.0556014 1.3175713 0.0726538 0.1696888 0.1016147 1.0732959 4 Rb 1.1271360 -0.2689644 -0.0753576 -0.0556014 1.3175713 -0.0726538 -0.1696888 -0.1016147 1.0732959 5 Rb 1.1271360 0.2689644 -0.0753576 0.0556014 1.3175713 0.0726538 -0.1696888 0.1016147 1.0732959 6 Rb 1.1271360 0.2689644 0.0753576 0.0556014 1.3175713 -0.0726538 0.1696888 -0.1016147 1.0732959 7 Rb 1.1271360 -0.2689644 0.0753576 -0.0556014 1.3175713 0.0726538 0.1696888 0.1016147 1.0732959 8 Rb 1.1271360 -0.2689644 -0.0753576 -0.0556014 1.3175713 -0.0726538 -0.1696888 -0.1016147 1.0732959 9 Rb 1.5554393 0.0000000 0.0212231 0.0000000 1.1358752 0.0000000 -0.0640242 0.0000000 1.5863203 10 Rb 1.5554393 0.0000000 -0.0212231 0.0000000 1.1358752 0.0000000 0.0640242 0.0000000 1.5863203 11 Rb 1.5554393 0.0000000 -0.0212231 0.0000000 1.1358752 0.0000000 0.0640242 0.0000000 1.5863203 12 Rb 1.5554393 0.0000000 0.0212231 0.0000000 1.1358752 0.0000000 -0.0640242 0.0000000 1.5863203 13 V 2.0488864 0.0000000 0.0810645 0.0000000 2.3477412 0.0000000 -0.1247859 0.0000000 2.0935011 14 V 2.0488864 0.0000000 -0.0810645 0.0000000 2.3477412 0.0000000 0.1247859 0.0000000 2.0935011 15 V 2.0488864 0.0000000 -0.0810645 0.0000000 2.3477412 0.0000000 0.1247859 0.0000000 2.0935011 16 V 2.0488864 0.0000000 0.0810645 0.0000000 2.3477412 0.0000000 -0.1247859 0.0000000 2.0935011 17 S -0.7635311 0.0000000 0.1021876 0.0000000 -0.7423239 0.0000000 0.1101274 0.0000000 -2.9443479 18 S -0.7635311 0.0000000 -0.1021876 0.0000000 -0.7423239 0.0000000 -0.1101274 0.0000000 -2.9443479 19 S -0.7635311 0.0000000 -0.1021876 0.0000000 -0.7423239 0.0000000 -0.1101274 0.0000000 -2.9443479 20 S -0.7635311 0.0000000 0.1021876 0.0000000 -0.7423239 0.0000000 0.1101274 0.0000000 -2.9443479 21 S -2.5735390 0.0000000 -0.7517820 0.0000000 -0.7518378 0.0000000 -0.5436676 0.0000000 -1.0898589 22 S -2.5735390 0.0000000 0.7517820 0.0000000 -0.7518378 0.0000000 0.5436676 0.0000000 -1.0898589 23 S -2.5735390 0.0000000 0.7517820 0.0000000 -0.7518378 0.0000000 0.5436676 0.0000000 -1.0898589 24 S -2.5735390 0.0000000 -0.7517820 0.0000000 -0.7518378 0.0000000 -0.5436676 0.0000000 -1.0898589 25 S -1.2607637 0.7560914 0.3000527 0.9999757 -2.3122987 -0.5860285 0.3194205 -0.6590983 -0.8961032 26 S -1.2607637 0.7560914 -0.3000527 0.9999757 -2.3122987 0.5860285 -0.3194205 0.6590983 -0.8961032 27 S -1.2607637 -0.7560914 -0.3000527 -0.9999757 -2.3122987 -0.5860285 -0.3194205 -0.6590983 -0.8961032 28 S -1.2607637 -0.7560914 0.3000527 -0.9999757 -2.3122987 0.5860285 0.3194205 0.6590983 -0.8961032 29 S -1.2607637 0.7560914 0.3000527 0.9999757 -2.3122987 -0.5860285 0.3194205 -0.6590983 -0.8961032 30 S -1.2607637 0.7560914 -0.3000527 0.9999757 -2.3122987 0.5860285 -0.3194205 0.6590983 -0.8961032 31 S -1.2607637 -0.7560914 -0.3000527 -0.9999757 -2.3122987 -0.5860285 -0.3194205 -0.6590983 -0.8961032 32 S -1.2607637 -0.7560914 0.3000527 -0.9999757 -2.3122987 0.5860285 0.3194205 0.6590983 -0.8961032 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (yzy) -0.00000002 (yzy) -0.00000002 (yyz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 5 ] 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: 0.42, Number of G-points: 277, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 27 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 0.581 ( 0.000 0.000 0.000) 0.000 0.695 ( 0.000 0.000 0.000) 0.000 1.073 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.277 ( 0.000 0.000 0.000) 0.000 1.384 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.486 ( 0.000 0.000 0.000) 0.000 1.588 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.812 ( 0.000 0.000 0.000) 0.000 1.880 ( 0.000 0.000 0.000) 0.000 1.895 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 1.975 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.038 ( 0.000 0.000 0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.072 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.217 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.513 ( 0.000 0.000 0.000) 0.000 2.569 ( 0.000 0.000 0.000) 0.000 2.639 ( 0.000 0.000 0.000) 0.000 2.696 ( 0.000 0.000 0.000) 0.000 2.909 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 2.984 ( 0.000 0.000 0.000) 0.000 2.990 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.072 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.175 ( 0.000 0.000 0.000) 0.000 3.285 ( 0.000 0.000 0.000) 0.000 3.549 ( 0.000 0.000 0.000) 0.000 3.561 ( 0.000 0.000 0.000) 0.000 3.583 ( 0.000 0.000 0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 3.626 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.826 ( 0.000 0.000 0.000) 0.000 5.145 ( 0.000 0.000 0.000) 0.000 5.163 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.238 ( 0.000 0.000 0.000) 0.000 5.280 ( 0.000 0.000 0.000) 0.000 5.325 ( 0.000 0.000 0.000) 0.000 5.375 ( 0.000 0.000 0.000) 0.000 5.450 ( 0.000 0.000 0.000) 0.000 5.782 ( 0.000 0.000 0.000) 0.000 5.807 ( 0.000 0.000 0.000) 0.000 5.887 ( 0.000 0.000 0.000) 0.000 5.933 ( 0.000 0.000 0.000) 0.000 5.962 ( 0.000 0.000 0.000) 0.000 5.982 ( 0.000 0.000 0.000) 0.000 5.989 ( 0.000 0.000 0.000) 0.000 6.013 ( 0.000 0.000 0.000) 0.000 6.053 ( 0.000 0.000 0.000) 0.000 6.072 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 6.149 ( 0.000 0.000 0.000) 0.000 12.383 ( 0.000 0.000 0.000) 0.000 12.384 ( 0.000 0.000 0.000) 0.000 12.384 ( 0.000 0.000 0.000) 0.000 12.396 ( 0.000 0.000 0.000) 0.000 14.306 ( 0.000 0.000 0.000) 0.000 14.326 ( 0.000 0.000 0.000) 0.000 14.389 ( 0.000 0.000 0.000) 0.000 14.442 ( 0.000 0.000 0.000) 0.000 14.471 ( 0.000 0.000 0.000) 0.000 14.491 ( 0.000 0.000 0.000) 0.000 14.557 ( 0.000 0.000 0.000) 0.000 14.557 ( 0.000 0.000 0.000) 0.000 14.736 ( 0.000 0.000 0.000) 0.000 14.855 ( 0.000 0.000 0.000) 0.000 14.884 ( 0.000 0.000 0.000) 0.000 15.014 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.248 ( 10.808 0.000 0.000) 10.808 0.358 ( 16.891 0.000 0.000) 16.891 0.555 ( -1.909 0.000 0.000) 1.909 0.701 ( 31.168 0.000 0.000) 31.168 0.772 ( 6.370 0.000 0.000) 6.370 1.066 ( -0.570 0.000 0.000) 0.570 1.243 ( 2.221 0.000 0.000) 2.221 1.345 ( -3.276 0.000 0.000) 3.276 1.385 ( 8.589 0.000 0.000) 8.589 1.392 ( -11.021 0.000 0.000) 11.021 1.452 ( 4.439 0.000 0.000) 4.439 1.540 ( 1.226 0.000 0.000) 1.226 1.591 ( -8.997 0.000 0.000) 8.997 1.616 ( -1.944 0.000 0.000) 1.944 1.646 ( 3.707 0.000 0.000) 3.707 1.682 ( 6.726 0.000 0.000) 6.726 1.705 ( 0.138 0.000 0.000) 0.138 1.809 ( 0.798 0.000 0.000) 0.798 1.848 ( 2.959 0.000 0.000) 2.959 1.854 ( -1.842 0.000 0.000) 1.842 1.879 ( -3.472 0.000 0.000) 3.472 1.965 ( -0.298 0.000 0.000) 0.298 1.969 ( 1.026 0.000 0.000) 1.026 1.977 ( -0.259 0.000 0.000) 0.259 2.039 ( -0.591 0.000 0.000) 0.591 2.049 ( 4.930 0.000 0.000) 4.930 2.070 ( -0.706 0.000 0.000) 0.706 2.180 ( -0.954 0.000 0.000) 0.954 2.217 ( -6.241 0.000 0.000) 6.241 2.228 ( 2.151 0.000 0.000) 2.151 2.264 ( 4.352 0.000 0.000) 4.352 2.274 ( -0.737 0.000 0.000) 0.737 2.299 ( 1.108 0.000 0.000) 1.108 2.325 ( 6.391 0.000 0.000) 6.391 2.351 ( 3.117 0.000 0.000) 3.117 2.424 ( -2.103 0.000 0.000) 2.103 2.492 ( -2.214 0.000 0.000) 2.214 2.569 ( 1.241 0.000 0.000) 1.241 2.623 ( -1.483 0.000 0.000) 1.483 2.712 ( -1.353 0.000 0.000) 1.353 2.841 ( -5.630 0.000 0.000) 5.630 2.874 ( -4.105 0.000 0.000) 4.105 2.919 ( -1.721 0.000 0.000) 1.721 2.957 ( 2.403 0.000 0.000) 2.403 2.958 ( 1.503 0.000 0.000) 1.503 2.969 ( -2.271 0.000 0.000) 2.271 3.081 ( 0.285 0.000 0.000) 0.285 3.116 ( -0.777 0.000 0.000) 0.777 3.123 ( 4.944 0.000 0.000) 4.944 3.136 ( -2.751 0.000 0.000) 2.751 3.155 ( -1.780 0.000 0.000) 1.780 3.332 ( 3.951 0.000 0.000) 3.951 3.376 ( -2.254 0.000 0.000) 2.254 3.585 ( 0.326 0.000 0.000) 0.326 3.590 ( 1.500 0.000 0.000) 1.500 3.602 ( 4.685 0.000 0.000) 4.685 3.605 ( -0.973 0.000 0.000) 0.973 3.684 ( -1.097 0.000 0.000) 1.097 3.803 ( -2.067 0.000 0.000) 2.067 4.057 ( -5.268 0.000 0.000) 5.268 5.148 ( 0.380 0.000 0.000) 0.380 5.166 ( 0.233 0.000 0.000) 0.233 5.177 ( 0.014 0.000 0.000) 0.014 5.226 ( -1.136 0.000 0.000) 1.136 5.289 ( 0.785 0.000 0.000) 0.785 5.338 ( 1.014 0.000 0.000) 1.014 5.368 ( -0.553 0.000 0.000) 0.553 5.440 ( -0.930 0.000 0.000) 0.930 5.789 ( 0.545 0.000 0.000) 0.545 5.824 ( 1.395 0.000 0.000) 1.395 5.872 ( -1.278 0.000 0.000) 1.278 5.945 ( 1.066 0.000 0.000) 1.066 5.951 ( -1.138 0.000 0.000) 1.138 5.987 ( -0.464 0.000 0.000) 0.464 5.987 ( 0.478 0.000 0.000) 0.478 6.003 ( -0.790 0.000 0.000) 0.790 6.041 ( -1.039 0.000 0.000) 1.039 6.055 ( -1.217 0.000 0.000) 1.217 6.103 ( 0.693 0.000 0.000) 0.693 6.143 ( -0.524 0.000 0.000) 0.524 12.381 ( 0.017 0.000 0.000) 0.017 12.386 ( -0.033 0.000 0.000) 0.033 12.387 ( 0.172 0.000 0.000) 0.172 12.396 ( 0.007 0.000 0.000) 0.007 14.342 ( 1.395 0.000 0.000) 1.395 14.385 ( -0.273 0.000 0.000) 0.273 14.424 ( -1.377 0.000 0.000) 1.377 14.468 ( -0.836 0.000 0.000) 0.836 14.498 ( 0.656 0.000 0.000) 0.656 14.535 ( 0.425 0.000 0.000) 0.425 14.535 ( -1.101 0.000 0.000) 1.101 14.552 ( -0.453 0.000 0.000) 0.453 14.868 ( 1.257 0.000 0.000) 1.257 14.926 ( 3.313 0.000 0.000) 3.313 14.996 ( -1.550 0.000 0.000) 1.550 15.103 ( -1.293 0.000 0.000) 1.293 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 6.167 0.000 0.000) 6.167 0.515 ( -2.064 0.000 0.000) 2.064 0.718 ( 16.623 0.000 0.000) 16.623 0.926 ( 7.240 0.000 0.000) 7.240 1.040 ( -2.695 0.000 0.000) 2.695 1.045 ( -11.689 0.000 0.000) 11.689 1.279 ( -1.537 0.000 0.000) 1.537 1.292 ( 0.332 0.000 0.000) 0.332 1.373 ( 21.523 0.000 0.000) 21.523 1.441 ( -1.746 0.000 0.000) 1.746 1.523 ( 3.511 0.000 0.000) 3.511 1.523 ( -5.943 0.000 0.000) 5.943 1.559 ( -0.018 0.000 0.000) 0.018 1.593 ( 6.059 0.000 0.000) 6.059 1.721 ( 1.778 0.000 0.000) 1.778 1.737 ( 4.057 0.000 0.000) 4.057 1.772 ( -1.803 0.000 0.000) 1.803 1.784 ( -2.785 0.000 0.000) 2.785 1.808 ( -2.899 0.000 0.000) 2.899 1.846 ( -8.050 0.000 0.000) 8.050 1.896 ( 7.681 0.000 0.000) 7.681 1.973 ( 1.125 0.000 0.000) 1.125 1.990 ( -3.949 0.000 0.000) 3.949 1.992 ( 0.643 0.000 0.000) 0.643 2.000 ( 0.981 0.000 0.000) 0.981 2.023 ( 0.994 0.000 0.000) 0.994 2.067 ( -6.109 0.000 0.000) 6.109 2.104 ( -4.653 0.000 0.000) 4.653 2.136 ( 3.586 0.000 0.000) 3.586 2.220 ( -4.187 0.000 0.000) 4.187 2.310 ( 4.919 0.000 0.000) 4.919 2.348 ( 2.647 0.000 0.000) 2.647 2.366 ( 3.763 0.000 0.000) 3.763 2.382 ( 0.503 0.000 0.000) 0.503 2.397 ( 0.057 0.000 0.000) 0.057 2.419 ( -4.342 0.000 0.000) 4.342 2.480 ( 5.691 0.000 0.000) 5.691 2.573 ( -3.261 0.000 0.000) 3.261 2.643 ( 5.224 0.000 0.000) 5.224 2.697 ( 0.405 0.000 0.000) 0.405 2.744 ( -3.377 0.000 0.000) 3.377 2.769 ( -5.550 0.000 0.000) 5.550 2.882 ( -0.942 0.000 0.000) 0.942 2.905 ( -2.904 0.000 0.000) 2.904 3.009 ( 2.856 0.000 0.000) 2.856 3.020 ( 3.197 0.000 0.000) 3.197 3.064 ( -1.926 0.000 0.000) 1.926 3.079 ( -2.327 0.000 0.000) 2.327 3.097 ( -0.674 0.000 0.000) 0.674 3.110 ( -2.009 0.000 0.000) 2.009 3.221 ( 4.369 0.000 0.000) 4.369 3.310 ( -3.791 0.000 0.000) 3.791 3.433 ( 5.040 0.000 0.000) 5.040 3.532 ( -4.071 0.000 0.000) 4.071 3.604 ( 1.542 0.000 0.000) 1.542 3.644 ( -1.887 0.000 0.000) 1.887 3.666 ( 3.674 0.000 0.000) 3.674 3.742 ( 7.416 0.000 0.000) 7.416 3.743 ( -3.383 0.000 0.000) 3.383 3.910 ( -7.900 0.000 0.000) 7.900 5.162 ( 0.802 0.000 0.000) 0.802 5.174 ( 0.556 0.000 0.000) 0.556 5.174 ( -0.297 0.000 0.000) 0.297 5.196 ( -1.447 0.000 0.000) 1.447 5.312 ( 1.265 0.000 0.000) 1.265 5.339 ( -1.086 0.000 0.000) 1.086 5.377 ( 1.561 0.000 0.000) 1.561 5.413 ( -1.581 0.000 0.000) 1.581 5.808 ( 1.230 0.000 0.000) 1.230 5.839 ( -1.618 0.000 0.000) 1.618 5.863 ( 2.233 0.000 0.000) 2.233 5.913 ( -2.253 0.000 0.000) 2.253 5.971 ( 1.004 0.000 0.000) 1.004 5.985 ( 0.645 0.000 0.000) 0.645 5.986 ( -0.721 0.000 0.000) 0.721 6.002 ( 0.955 0.000 0.000) 0.955 6.013 ( -1.503 0.000 0.000) 1.503 6.027 ( -1.305 0.000 0.000) 1.305 6.117 ( 0.607 0.000 0.000) 0.607 6.130 ( -0.609 0.000 0.000) 0.609 12.384 ( 0.166 0.000 0.000) 0.166 12.386 ( -0.026 0.000 0.000) 0.026 12.390 ( 0.136 0.000 0.000) 0.136 12.394 ( -0.188 0.000 0.000) 0.188 14.379 ( 1.927 0.000 0.000) 1.927 14.382 ( 0.169 0.000 0.000) 0.169 14.396 ( -0.955 0.000 0.000) 0.955 14.427 ( -2.381 0.000 0.000) 2.381 14.517 ( 0.991 0.000 0.000) 0.991 14.532 ( 0.457 0.000 0.000) 0.457 14.537 ( -0.880 0.000 0.000) 0.880 14.539 ( -0.057 0.000 0.000) 0.057 14.905 ( 2.116 0.000 0.000) 2.116 14.954 ( -2.272 0.000 0.000) 2.272 15.001 ( 3.397 0.000 0.000) 3.397 15.063 ( -2.408 0.000 0.000) 2.408 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.20 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.219 ( 0.000 17.552 0.000) 17.552 0.331 ( 0.000 18.019 0.000) 18.019 0.522 ( 0.000 26.419 0.000) 26.419 0.679 ( 0.000 9.746 0.000) 9.746 0.862 ( 0.000 14.275 0.000) 14.275 1.103 ( 0.000 1.887 0.000) 1.887 1.240 ( 0.000 -11.938 0.000) 11.938 1.289 ( 0.000 1.219 0.000) 1.219 1.333 ( 0.000 -13.437 0.000) 13.437 1.419 ( 0.000 -1.428 0.000) 1.428 1.484 ( 0.000 0.312 0.000) 0.312 1.513 ( 0.000 -3.341 0.000) 3.341 1.571 ( 0.000 -1.870 0.000) 1.870 1.592 ( 0.000 0.010 0.000) 0.010 1.644 ( 0.000 1.735 0.000) 1.735 1.739 ( 0.000 2.411 0.000) 2.411 1.791 ( 0.000 -4.936 0.000) 4.936 1.792 ( 0.000 -2.560 0.000) 2.560 1.802 ( 0.000 -1.165 0.000) 1.165 1.811 ( 0.000 4.953 0.000) 4.953 1.895 ( 0.000 2.095 0.000) 2.095 1.902 ( 0.000 -8.061 0.000) 8.061 1.970 ( 0.000 0.429 0.000) 0.429 2.015 ( 0.000 -1.224 0.000) 1.224 2.034 ( 0.000 4.791 0.000) 4.791 2.082 ( 0.000 0.772 0.000) 0.772 2.111 ( 0.000 4.606 0.000) 4.606 2.155 ( 0.000 4.992 0.000) 4.992 2.194 ( 0.000 -0.891 0.000) 0.891 2.246 ( 0.000 -1.218 0.000) 1.218 2.253 ( 0.000 -3.608 0.000) 3.608 2.253 ( 0.000 2.889 0.000) 2.889 2.302 ( 0.000 1.004 0.000) 1.004 2.308 ( 0.000 2.063 0.000) 2.063 2.385 ( 0.000 -2.789 0.000) 2.789 2.492 ( 0.000 -1.395 0.000) 1.395 2.543 ( 0.000 -2.120 0.000) 2.120 2.575 ( 0.000 3.247 0.000) 3.247 2.605 ( 0.000 -4.408 0.000) 4.408 2.721 ( 0.000 -0.648 0.000) 0.648 2.834 ( 0.000 -5.607 0.000) 5.607 2.839 ( 0.000 -4.390 0.000) 4.390 2.870 ( 0.000 -4.870 0.000) 4.870 2.947 ( 0.000 -0.384 0.000) 0.384 2.972 ( 0.000 0.041 0.000) 0.041 2.976 ( 0.000 -1.464 0.000) 1.464 3.062 ( 0.000 3.176 0.000) 3.176 3.070 ( 0.000 0.212 0.000) 0.212 3.122 ( 0.000 0.088 0.000) 0.088 3.128 ( 0.000 -0.242 0.000) 0.242 3.176 ( 0.000 0.308 0.000) 0.308 3.215 ( 0.000 0.766 0.000) 0.766 3.380 ( 0.000 8.347 0.000) 8.347 3.565 ( 0.000 1.694 0.000) 1.694 3.591 ( 0.000 0.764 0.000) 0.764 3.592 ( 0.000 2.173 0.000) 2.173 3.653 ( 0.000 5.055 0.000) 5.055 3.687 ( 0.000 -1.080 0.000) 1.080 3.792 ( 0.000 -3.618 0.000) 3.618 4.086 ( 0.000 -4.735 0.000) 4.735 5.141 ( 0.000 -0.215 0.000) 0.215 5.159 ( 0.000 -0.410 0.000) 0.410 5.184 ( 0.000 0.788 0.000) 0.788 5.233 ( 0.000 -0.490 0.000) 0.490 5.303 ( 0.000 2.183 0.000) 2.183 5.339 ( 0.000 0.808 0.000) 0.808 5.375 ( 0.000 -0.071 0.000) 0.071 5.437 ( 0.000 -1.447 0.000) 1.447 5.783 ( 0.000 0.162 0.000) 0.162 5.804 ( 0.000 -0.307 0.000) 0.307 5.888 ( 0.000 0.203 0.000) 0.203 5.938 ( 0.000 0.493 0.000) 0.493 5.941 ( 0.000 -1.490 0.000) 1.490 5.983 ( 0.000 -0.620 0.000) 0.620 6.004 ( 0.000 1.248 0.000) 1.248 6.024 ( 0.000 1.518 0.000) 1.518 6.048 ( 0.000 -0.522 0.000) 0.522 6.076 ( 0.000 0.437 0.000) 0.437 6.092 ( 0.000 -0.009 0.000) 0.009 6.139 ( 0.000 -1.061 0.000) 1.061 12.381 ( 0.000 -0.171 0.000) 0.171 12.382 ( 0.000 -0.159 0.000) 0.159 12.385 ( 0.000 0.083 0.000) 0.083 12.394 ( 0.000 -0.135 0.000) 0.135 14.308 ( 0.000 0.237 0.000) 0.237 14.325 ( 0.000 -0.126 0.000) 0.126 14.415 ( 0.000 2.702 0.000) 2.702 14.465 ( 0.000 2.472 0.000) 2.472 14.474 ( 0.000 0.337 0.000) 0.337 14.548 ( 0.000 -0.816 0.000) 0.816 14.565 ( 0.000 0.560 0.000) 0.560 14.699 ( 0.000 -3.664 0.000) 3.664 14.850 ( 0.000 -0.457 0.000) 0.457 14.866 ( 0.000 -1.685 0.000) 1.685 15.040 ( 0.000 2.561 0.000) 2.561 15.198 ( 0.000 -1.721 0.000) 1.721 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.20 0.20 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 12.600 12.520 0.000) 17.763 0.510 ( 10.829 11.639 0.000) 15.898 0.609 ( 10.789 6.758 0.000) 12.731 0.673 ( -0.569 11.159 0.000) 11.174 1.023 ( 13.285 15.292 0.000) 20.257 1.067 ( -2.155 0.186 0.000) 2.163 1.266 ( 1.628 -8.644 0.000) 8.796 1.271 ( -2.919 -4.662 0.000) 5.500 1.384 ( 6.365 -0.519 0.000) 6.386 1.407 ( -8.193 1.430 0.000) 8.316 1.430 ( -2.748 0.299 0.000) 2.764 1.466 ( 3.843 1.111 0.000) 4.000 1.515 ( -0.845 -6.561 0.000) 6.615 1.625 ( 0.209 -1.103 0.000) 1.122 1.642 ( 2.188 -1.966 0.000) 2.941 1.737 ( 0.964 3.233 0.000) 3.374 1.776 ( -1.010 -2.937 0.000) 3.106 1.787 ( 0.455 4.503 0.000) 4.526 1.799 ( -2.672 0.916 0.000) 2.824 1.871 ( 2.764 1.253 0.000) 3.035 1.895 ( -0.099 -3.861 0.000) 3.863 1.940 ( 2.377 -2.753 0.000) 3.637 1.952 ( -2.729 -1.777 0.000) 3.257 1.955 ( 0.946 0.028 0.000) 0.946 2.071 ( 0.890 4.429 0.000) 4.518 2.082 ( 2.206 2.225 0.000) 3.133 2.111 ( -0.749 3.855 0.000) 3.927 2.162 ( -2.257 -3.764 0.000) 4.389 2.195 ( -4.608 -3.187 0.000) 5.603 2.208 ( 0.242 1.686 0.000) 1.703 2.258 ( 2.401 -1.725 0.000) 2.956 2.292 ( -1.545 1.362 0.000) 2.059 2.307 ( 4.619 -0.631 0.000) 4.662 2.323 ( -0.135 2.362 0.000) 2.366 2.356 ( -1.392 -3.347 0.000) 3.625 2.415 ( 1.576 5.057 0.000) 5.297 2.546 ( -0.870 -2.408 0.000) 2.560 2.569 ( 0.103 3.284 0.000) 3.285 2.582 ( -0.666 -2.567 0.000) 2.652 2.739 ( 0.267 -2.121 0.000) 2.137 2.816 ( -2.281 -1.172 0.000) 2.565 2.818 ( -1.600 -2.714 0.000) 3.151 2.872 ( -0.107 -1.282 0.000) 1.286 2.955 ( 1.494 0.369 0.000) 1.539 2.960 ( -1.451 -0.918 0.000) 1.717 3.030 ( 1.684 3.058 0.000) 3.491 3.069 ( 3.669 -3.466 0.000) 5.047 3.077 ( 0.353 0.745 0.000) 0.824 3.125 ( -0.114 -0.173 0.000) 0.207 3.134 ( -1.994 -1.157 0.000) 2.305 3.168 ( -0.857 0.744 0.000) 1.135 3.318 ( 2.332 -2.133 0.000) 3.160 3.378 ( 0.647 4.529 0.000) 4.575 3.552 ( -1.384 -0.294 0.000) 1.415 3.614 ( 2.826 0.789 0.000) 2.934 3.650 ( 2.348 2.490 0.000) 3.422 3.665 ( -0.895 -1.476 0.000) 1.726 3.669 ( 0.402 3.876 0.000) 3.897 3.785 ( -0.783 -1.882 0.000) 2.038 3.966 ( -8.019 -6.870 0.000) 10.560 5.145 ( 0.385 -0.290 0.000) 0.482 5.159 ( -0.049 -0.628 0.000) 0.630 5.172 ( -0.542 0.189 0.000) 0.574 5.221 ( -1.137 -0.535 0.000) 1.257 5.310 ( 0.704 2.061 0.000) 2.178 5.347 ( 0.844 0.784 0.000) 1.152 5.372 ( -0.418 0.234 0.000) 0.479 5.429 ( -0.744 -1.234 0.000) 1.441 5.791 ( 0.660 0.226 0.000) 0.697 5.818 ( 1.298 -0.503 0.000) 1.392 5.875 ( -1.184 0.329 0.000) 1.229 5.934 ( -0.788 -1.388 0.000) 1.596 5.941 ( 0.808 -0.064 0.000) 0.811 5.980 ( -0.369 -0.722 0.000) 0.811 6.003 ( -0.326 0.545 0.000) 0.636 6.014 ( -0.523 1.728 0.000) 1.805 6.039 ( -0.774 -0.063 0.000) 0.776 6.075 ( -0.667 1.359 0.000) 1.514 6.107 ( 0.845 0.188 0.000) 0.866 6.135 ( -0.372 -0.902 0.000) 0.975 12.380 ( 0.032 -0.106 0.000) 0.111 12.385 ( 0.153 -0.238 0.000) 0.283 12.387 ( 0.017 0.103 0.000) 0.104 12.395 ( 0.033 -0.089 0.000) 0.095 14.341 ( 1.423 -0.094 0.000) 1.426 14.374 ( 3.609 -3.496 0.000) 5.024 14.409 ( -0.409 2.475 0.000) 2.508 14.454 ( -0.747 2.332 0.000) 2.449 14.472 ( -0.726 0.616 0.000) 0.952 14.521 ( -1.631 -1.280 0.000) 2.073 14.559 ( -0.446 0.325 0.000) 0.552 14.633 ( -3.543 0.948 0.000) 3.668 14.869 ( 1.715 0.044 0.000) 1.715 14.909 ( 3.388 -1.563 0.000) 3.731 15.020 ( -1.738 2.294 0.000) 2.878 15.122 ( -3.604 0.722 0.000) 3.675 ======================= Grid point 7 (6/27) ======================= q-point: ( 0.40 0.20 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 2.767 15.013 0.000) 15.266 0.658 ( -0.817 12.630 0.000) 12.656 0.792 ( 14.277 7.257 0.000) 16.015 0.863 ( 9.631 -4.772 0.000) 10.748 1.024 ( -2.470 -1.236 0.000) 2.762 1.114 ( -11.340 6.065 0.000) 12.860 1.191 ( -0.125 -5.076 0.000) 5.078 1.245 ( -3.917 -2.724 0.000) 4.772 1.399 ( 2.761 -1.414 0.000) 3.102 1.426 ( -0.883 -7.718 0.000) 7.769 1.533 ( 15.667 9.545 0.000) 18.345 1.544 ( 3.809 2.519 0.000) 4.567 1.582 ( 5.809 -5.032 0.000) 7.686 1.619 ( -2.588 2.446 0.000) 3.561 1.677 ( 2.914 -2.154 0.000) 3.624 1.688 ( -4.576 -4.977 0.000) 6.761 1.761 ( -2.166 -1.283 0.000) 2.518 1.788 ( -0.497 5.870 0.000) 5.891 1.809 ( 1.582 0.991 0.000) 1.867 1.874 ( -5.679 1.150 0.000) 5.794 1.932 ( 2.826 -1.916 0.000) 3.414 1.936 ( 1.272 -3.414 0.000) 3.643 1.956 ( 3.462 2.333 0.000) 4.175 1.999 ( 0.164 -0.728 0.000) 0.746 2.034 ( -4.973 1.295 0.000) 5.139 2.071 ( -3.278 2.762 0.000) 4.287 2.095 ( -1.189 3.689 0.000) 3.875 2.122 ( -1.292 -0.924 0.000) 1.588 2.155 ( 2.911 1.765 0.000) 3.404 2.209 ( 2.046 -4.493 0.000) 4.937 2.235 ( -4.654 0.749 0.000) 4.714 2.260 ( -1.727 -4.984 0.000) 5.275 2.334 ( 2.526 -1.529 0.000) 2.953 2.366 ( -0.612 -0.203 0.000) 0.645 2.391 ( 4.396 -6.462 0.000) 7.816 2.487 ( 3.303 4.959 0.000) 5.959 2.489 ( -4.155 -7.009 0.000) 8.149 2.532 ( -1.316 5.378 0.000) 5.537 2.666 ( 5.362 1.809 0.000) 5.659 2.743 ( -0.855 -2.889 0.000) 3.013 2.768 ( -1.337 4.415 0.000) 4.613 2.776 ( -1.516 1.864 0.000) 2.402 2.879 ( 1.111 1.255 0.000) 1.676 2.921 ( -2.120 1.841 0.000) 2.808 2.996 ( 1.844 -1.234 0.000) 2.219 3.046 ( -3.076 0.426 0.000) 3.106 3.048 ( 1.684 2.406 0.000) 2.936 3.103 ( -2.277 0.378 0.000) 2.308 3.109 ( -0.023 0.934 0.000) 0.934 3.118 ( -1.559 1.866 0.000) 2.432 3.211 ( 5.926 -1.448 0.000) 6.100 3.302 ( -2.731 -0.293 0.000) 2.747 3.439 ( 5.518 0.475 0.000) 5.538 3.542 ( -0.058 -2.099 0.000) 2.100 3.594 ( -2.324 -4.536 0.000) 5.097 3.604 ( -5.792 3.168 0.000) 6.602 3.700 ( 2.345 1.953 0.000) 3.052 3.721 ( 3.207 -0.851 0.000) 3.318 3.758 ( -1.113 0.326 0.000) 1.159 3.821 ( -4.935 -8.240 0.000) 9.605 5.156 ( 0.347 -0.558 0.000) 0.657 5.163 ( 0.823 -0.814 0.000) 1.158 5.163 ( -0.350 -0.686 0.000) 0.770 5.190 ( -1.535 -0.592 0.000) 1.645 5.330 ( 1.041 1.651 0.000) 1.952 5.351 ( -0.853 1.048 0.000) 1.351 5.378 ( 1.285 0.022 0.000) 1.286 5.407 ( -1.269 -0.661 0.000) 1.431 5.812 ( 1.303 0.434 0.000) 1.373 5.844 ( -1.576 0.504 0.000) 1.655 5.856 ( 2.165 -0.713 0.000) 2.280 5.903 ( -2.014 -1.000 0.000) 2.248 5.967 ( 1.274 -0.359 0.000) 1.323 5.978 ( 0.492 -0.557 0.000) 0.744 5.986 ( -0.886 0.016 0.000) 0.886 6.003 ( -1.180 -0.333 0.000) 1.226 6.032 ( 0.571 2.178 0.000) 2.251 6.053 ( -1.217 2.263 0.000) 2.570 6.119 ( 0.403 0.102 0.000) 0.416 6.127 ( -0.339 -0.431 0.000) 0.548 12.383 ( 0.173 -0.085 0.000) 0.193 12.386 ( -0.111 0.031 0.000) 0.115 12.388 ( 0.201 -0.195 0.000) 0.280 12.393 ( -0.220 -0.088 0.000) 0.237 14.380 ( 2.080 0.006 0.000) 2.080 14.404 ( -0.010 1.994 0.000) 1.994 14.410 ( -0.163 0.785 0.000) 0.802 14.430 ( -2.514 0.525 0.000) 2.568 14.463 ( 1.810 -1.593 0.000) 2.411 14.498 ( -1.173 -1.949 0.000) 2.275 14.557 ( 0.515 0.373 0.000) 0.636 14.580 ( -1.645 0.902 0.000) 1.876 14.917 ( 2.577 1.059 0.000) 2.786 14.973 ( -2.542 1.788 0.000) 3.108 14.987 ( 3.573 -1.355 0.000) 3.821 15.056 ( -2.973 -0.723 0.000) 3.059 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 0.40 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 0.000 19.460 0.000) 19.460 0.659 ( 0.000 17.572 0.000) 17.572 0.840 ( 0.000 -1.339 0.000) 1.339 0.893 ( 0.000 12.295 0.000) 12.295 0.969 ( 0.000 -15.830 0.000) 15.830 1.081 ( 0.000 -6.753 0.000) 6.753 1.106 ( 0.000 9.583 0.000) 9.583 1.134 ( 0.000 -0.546 0.000) 0.546 1.315 ( 0.000 1.541 0.000) 1.541 1.355 ( 0.000 -3.281 0.000) 3.281 1.512 ( 0.000 2.969 0.000) 2.969 1.531 ( 0.000 -1.781 0.000) 1.781 1.546 ( 0.000 5.153 0.000) 5.153 1.566 ( 0.000 -2.231 0.000) 2.231 1.640 ( 0.000 -3.461 0.000) 3.461 1.692 ( 0.000 -12.744 0.000) 12.744 1.719 ( 0.000 -2.260 0.000) 2.260 1.725 ( 0.000 -2.438 0.000) 2.438 1.795 ( 0.000 1.502 0.000) 1.502 1.814 ( 0.000 5.159 0.000) 5.159 1.834 ( 0.000 -1.511 0.000) 1.511 1.914 ( 0.000 -5.190 0.000) 5.190 1.969 ( 0.000 4.836 0.000) 4.836 2.028 ( 0.000 2.716 0.000) 2.716 2.052 ( 0.000 -3.767 0.000) 3.767 2.090 ( 0.000 -2.215 0.000) 2.215 2.228 ( 0.000 3.756 0.000) 3.756 2.232 ( 0.000 2.182 0.000) 2.182 2.233 ( 0.000 3.552 0.000) 3.552 2.245 ( 0.000 1.096 0.000) 1.096 2.247 ( 0.000 9.611 0.000) 9.611 2.288 ( 0.000 -0.177 0.000) 0.177 2.304 ( 0.000 -2.636 0.000) 2.636 2.323 ( 0.000 0.524 0.000) 0.524 2.355 ( 0.000 -0.669 0.000) 0.669 2.462 ( 0.000 -10.120 0.000) 10.120 2.488 ( 0.000 2.656 0.000) 2.656 2.535 ( 0.000 1.646 0.000) 1.646 2.585 ( 0.000 -2.303 0.000) 2.303 2.601 ( 0.000 -8.377 0.000) 8.377 2.775 ( 0.000 -0.364 0.000) 0.364 2.798 ( 0.000 -2.484 0.000) 2.484 2.870 ( 0.000 4.043 0.000) 4.043 2.936 ( 0.000 -2.954 0.000) 2.954 2.956 ( 0.000 0.709 0.000) 0.709 2.967 ( 0.000 -0.470 0.000) 0.470 3.092 ( 0.000 2.092 0.000) 2.092 3.103 ( 0.000 1.313 0.000) 1.313 3.119 ( 0.000 -0.630 0.000) 0.630 3.123 ( 0.000 -0.571 0.000) 0.571 3.178 ( 0.000 0.041 0.000) 0.041 3.193 ( 0.000 -1.920 0.000) 1.920 3.541 ( 0.000 8.347 0.000) 8.347 3.603 ( 0.000 1.940 0.000) 1.940 3.606 ( 0.000 0.709 0.000) 0.709 3.611 ( 0.000 0.204 0.000) 0.204 3.659 ( 0.000 -1.696 0.000) 1.696 3.698 ( 0.000 -6.200 0.000) 6.200 3.799 ( 0.000 9.394 0.000) 9.394 3.965 ( 0.000 -8.196 0.000) 8.196 5.142 ( 0.000 0.271 0.000) 0.271 5.150 ( 0.000 -0.566 0.000) 0.566 5.202 ( 0.000 1.076 0.000) 1.076 5.220 ( 0.000 -0.900 0.000) 0.900 5.350 ( 0.000 2.822 0.000) 2.822 5.357 ( 0.000 0.934 0.000) 0.934 5.370 ( 0.000 -0.485 0.000) 0.485 5.400 ( 0.000 -2.459 0.000) 2.459 5.788 ( 0.000 0.396 0.000) 0.396 5.797 ( 0.000 -0.489 0.000) 0.489 5.896 ( 0.000 0.697 0.000) 0.697 5.914 ( 0.000 -1.288 0.000) 1.288 5.951 ( 0.000 0.888 0.000) 0.888 5.968 ( 0.000 -0.953 0.000) 0.953 6.021 ( 0.000 0.795 0.000) 0.795 6.035 ( 0.000 -0.789 0.000) 0.789 6.066 ( 0.000 2.604 0.000) 2.604 6.085 ( 0.000 0.442 0.000) 0.442 6.091 ( 0.000 -0.187 0.000) 0.187 6.110 ( 0.000 -2.080 0.000) 2.080 12.379 ( 0.000 -0.093 0.000) 0.093 12.379 ( 0.000 -0.109 0.000) 0.109 12.387 ( 0.000 0.177 0.000) 0.177 12.391 ( 0.000 -0.208 0.000) 0.208 14.314 ( 0.000 0.369 0.000) 0.369 14.321 ( 0.000 -0.322 0.000) 0.322 14.471 ( 0.000 2.423 0.000) 2.423 14.482 ( 0.000 0.451 0.000) 0.451 14.529 ( 0.000 4.359 0.000) 4.359 14.537 ( 0.000 0.189 0.000) 0.189 14.561 ( 0.000 -1.272 0.000) 1.272 14.616 ( 0.000 -4.930 0.000) 4.930 14.839 ( 0.000 -0.806 0.000) 0.806 14.839 ( 0.000 -0.592 0.000) 0.592 15.096 ( 0.000 3.283 0.000) 3.283 15.154 ( 0.000 -2.908 0.000) 2.908 ======================= Grid point 11 (8/27) ======================= q-point: ( 0.20 0.40 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 6.040 9.451 0.000) 11.216 0.754 ( 7.968 14.823 0.000) 16.829 0.787 ( -2.069 -1.205 0.000) 2.394 0.887 ( -0.218 9.076 0.000) 9.078 1.044 ( 3.287 -6.865 0.000) 7.612 1.071 ( 1.687 -7.439 0.000) 7.628 1.191 ( 3.192 4.929 0.000) 5.872 1.250 ( 9.426 4.226 0.000) 10.330 1.360 ( 2.373 -1.313 0.000) 2.712 1.388 ( 0.654 -4.741 0.000) 4.786 1.439 ( -6.823 1.920 0.000) 7.088 1.489 ( -1.554 0.136 0.000) 1.560 1.525 ( 0.543 3.771 0.000) 3.810 1.579 ( 1.900 1.461 0.000) 2.397 1.594 ( -0.913 -2.939 0.000) 3.078 1.729 ( 1.466 -3.136 0.000) 3.462 1.750 ( 4.772 -6.144 0.000) 7.780 1.760 ( 1.894 -1.739 0.000) 2.571 1.838 ( 2.976 1.772 0.000) 3.463 1.855 ( 3.181 1.632 0.000) 3.575 1.870 ( 1.884 -1.346 0.000) 2.315 1.916 ( 1.946 -4.110 0.000) 4.547 1.946 ( -3.237 4.513 0.000) 5.554 1.982 ( -3.647 4.949 0.000) 6.147 2.042 ( -2.797 -5.123 0.000) 5.837 2.086 ( -1.401 -5.276 0.000) 5.459 2.177 ( -0.281 4.244 0.000) 4.254 2.190 ( -2.487 4.514 0.000) 5.154 2.204 ( -2.786 5.320 0.000) 6.005 2.226 ( 0.193 -0.351 0.000) 0.400 2.246 ( -1.090 0.663 0.000) 1.276 2.278 ( -2.922 -2.055 0.000) 3.572 2.285 ( -0.068 -2.565 0.000) 2.566 2.312 ( -1.744 -2.523 0.000) 3.067 2.384 ( 1.737 2.935 0.000) 3.410 2.451 ( -2.069 -5.133 0.000) 5.534 2.507 ( 2.442 5.275 0.000) 5.813 2.571 ( 3.167 0.917 0.000) 3.297 2.600 ( 1.534 -0.931 0.000) 1.795 2.618 ( 1.366 -7.018 0.000) 7.150 2.800 ( 2.379 1.734 0.000) 2.944 2.850 ( 3.692 -2.194 0.000) 4.295 2.873 ( -0.550 3.872 0.000) 3.911 2.931 ( -0.601 -2.367 0.000) 2.443 2.961 ( 0.634 0.345 0.000) 0.722 2.985 ( 2.531 -2.921 0.000) 3.865 3.092 ( -0.516 2.025 0.000) 2.089 3.103 ( 1.061 0.872 0.000) 1.374 3.114 ( -0.673 -0.801 0.000) 1.046 3.117 ( -0.144 -0.785 0.000) 0.798 3.194 ( 1.641 3.491 0.000) 3.857 3.274 ( 3.295 -3.849 0.000) 5.067 3.478 ( -3.031 5.869 0.000) 6.606 3.577 ( -3.636 -4.480 0.000) 5.769 3.580 ( -2.244 2.917 0.000) 3.680 3.638 ( 1.980 -2.761 0.000) 3.397 3.681 ( 2.999 2.753 0.000) 4.071 3.738 ( 1.575 -3.078 0.000) 3.457 3.756 ( -2.906 5.263 0.000) 6.012 3.854 ( -9.169 -5.423 0.000) 10.653 5.142 ( 0.130 0.057 0.000) 0.142 5.148 ( -0.151 -0.502 0.000) 0.524 5.186 ( -1.190 1.121 0.000) 1.634 5.206 ( -1.212 -1.004 0.000) 1.573 5.354 ( 0.313 2.500 0.000) 2.520 5.362 ( 0.489 0.744 0.000) 0.890 5.372 ( 0.040 -0.289 0.000) 0.292 5.397 ( -0.261 -2.109 0.000) 2.125 5.797 ( 0.837 0.472 0.000) 0.961 5.807 ( 1.040 -0.606 0.000) 1.203 5.886 ( -0.944 0.895 0.000) 1.301 5.907 ( -0.748 -1.393 0.000) 1.581 5.947 ( 0.167 0.675 0.000) 0.695 5.963 ( -0.227 -0.997 0.000) 1.022 6.012 ( -0.837 0.545 0.000) 0.999 6.023 ( -1.082 -0.520 0.000) 1.201 6.067 ( 0.183 2.524 0.000) 2.531 6.096 ( 0.397 0.836 0.000) 0.925 6.106 ( 0.907 -0.294 0.000) 0.954 6.109 ( -0.041 -1.903 0.000) 1.904 12.379 ( 0.070 -0.013 0.000) 0.071 12.380 ( 0.115 -0.194 0.000) 0.226 12.390 ( 0.080 0.170 0.000) 0.188 12.393 ( 0.080 -0.160 0.000) 0.179 14.339 ( 1.613 -0.082 0.000) 1.615 14.342 ( 2.265 -0.590 0.000) 2.341 14.457 ( -0.974 2.169 0.000) 2.377 14.487 ( -0.128 -0.709 0.000) 0.720 14.506 ( -2.209 1.619 0.000) 2.739 14.516 ( -1.003 4.200 0.000) 4.318 14.548 ( -0.824 -1.714 0.000) 1.902 14.595 ( -1.668 -3.901 0.000) 4.243 14.870 ( 2.679 0.164 0.000) 2.684 14.881 ( 3.317 -1.153 0.000) 3.512 15.068 ( -2.335 2.694 0.000) 3.565 15.111 ( -3.252 -1.735 0.000) 3.686 ======================= Grid point 12 (9/27) ======================= q-point: ( 0.40 0.40 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 2.809 1.727 0.000) 3.297 0.803 ( 8.042 -0.976 0.000) 8.101 0.862 ( -2.471 7.243 0.000) 7.653 0.911 ( 1.586 2.245 0.000) 2.749 1.053 ( 4.916 6.901 0.000) 8.473 1.211 ( 6.240 -4.675 0.000) 7.797 1.214 ( -1.103 8.442 0.000) 8.514 1.252 ( -8.121 8.861 0.000) 12.020 1.289 ( -3.768 -1.153 0.000) 3.941 1.348 ( -2.363 -4.944 0.000) 5.480 1.425 ( 1.872 -10.270 0.000) 10.439 1.462 ( -1.543 -11.880 0.000) 11.980 1.614 ( 6.079 4.298 0.000) 7.445 1.668 ( 5.660 -0.900 0.000) 5.731 1.715 ( 6.539 6.662 0.000) 9.336 1.735 ( -3.052 4.092 0.000) 5.105 1.774 ( 1.481 2.356 0.000) 2.783 1.819 ( 3.180 -0.933 0.000) 3.315 1.873 ( -1.301 -0.363 0.000) 1.351 1.887 ( -0.102 -1.538 0.000) 1.541 1.894 ( -0.446 -0.759 0.000) 0.880 1.899 ( -3.258 5.735 0.000) 6.596 1.950 ( -2.033 -4.495 0.000) 4.934 1.984 ( 7.823 0.610 0.000) 7.847 2.001 ( -5.778 -4.770 0.000) 7.493 2.030 ( 6.527 -4.172 0.000) 7.746 2.124 ( -4.246 2.729 0.000) 5.047 2.152 ( -3.642 0.311 0.000) 3.655 2.208 ( 2.364 3.486 0.000) 4.212 2.209 ( -1.636 2.566 0.000) 3.044 2.217 ( -1.185 2.017 0.000) 2.340 2.269 ( -2.527 -0.589 0.000) 2.595 2.280 ( 3.917 -3.592 0.000) 5.315 2.296 ( 1.444 -3.712 0.000) 3.983 2.351 ( -3.891 -1.018 0.000) 4.022 2.379 ( -4.308 -3.487 0.000) 5.542 2.568 ( 2.695 4.068 0.000) 4.880 2.602 ( -0.191 2.926 0.000) 2.932 2.652 ( 1.499 -5.328 0.000) 5.535 2.657 ( 1.713 -2.761 0.000) 3.249 2.837 ( 0.332 4.826 0.000) 4.837 2.851 ( -1.113 4.135 0.000) 4.282 2.907 ( 1.309 -1.462 0.000) 1.962 2.915 ( -0.510 -2.544 0.000) 2.595 3.006 ( 5.673 4.835 0.000) 7.454 3.088 ( 1.932 1.066 0.000) 2.206 3.101 ( -0.940 2.386 0.000) 2.565 3.117 ( 0.904 -0.363 0.000) 0.974 3.121 ( 0.346 0.411 0.000) 0.537 3.144 ( 8.066 -5.493 0.000) 9.759 3.167 ( -4.928 6.249 0.000) 7.958 3.280 ( -2.844 -3.481 0.000) 4.495 3.456 ( 1.813 1.906 0.000) 2.631 3.512 ( -1.907 -3.941 0.000) 4.378 3.515 ( -2.495 0.699 0.000) 2.591 3.591 ( -9.478 -6.393 0.000) 11.433 3.713 ( 0.805 1.469 0.000) 1.675 3.724 ( 0.666 1.123 0.000) 1.306 3.736 ( 0.314 -0.626 0.000) 0.700 3.749 ( -0.380 -1.196 0.000) 1.255 5.148 ( 0.266 -0.169 0.000) 0.315 5.151 ( 0.780 -0.456 0.000) 0.904 5.161 ( -0.975 0.507 0.000) 1.099 5.176 ( -1.451 -0.910 0.000) 1.713 5.362 ( 0.362 1.683 0.000) 1.722 5.368 ( -0.182 0.695 0.000) 0.719 5.376 ( 0.604 -0.224 0.000) 0.645 5.389 ( -0.512 -1.241 0.000) 1.342 5.823 ( 1.551 0.796 0.000) 1.744 5.840 ( 1.900 -0.952 0.000) 2.125 5.858 ( -1.557 1.056 0.000) 1.881 5.881 ( -1.703 -1.331 0.000) 2.162 5.963 ( 1.170 0.016 0.000) 1.171 5.968 ( 0.738 -0.488 0.000) 0.884 5.988 ( -1.242 0.225 0.000) 1.262 5.994 ( -1.468 -0.461 0.000) 1.539 6.077 ( 0.707 2.359 0.000) 2.463 6.093 ( -0.615 1.787 0.000) 1.889 6.111 ( 0.235 -1.340 0.000) 1.361 6.115 ( -0.011 -0.676 0.000) 0.676 12.382 ( 0.237 0.040 0.000) 0.240 12.384 ( 0.277 -0.193 0.000) 0.337 12.388 ( -0.244 0.167 0.000) 0.295 12.391 ( -0.265 -0.170 0.000) 0.315 14.382 ( 2.253 0.328 0.000) 2.277 14.395 ( 2.447 -1.207 0.000) 2.728 14.429 ( -1.870 0.851 0.000) 2.054 14.445 ( -2.414 -0.461 0.000) 2.457 14.491 ( -0.137 2.335 0.000) 2.339 14.496 ( -0.690 3.652 0.000) 3.716 14.541 ( 0.323 -2.119 0.000) 2.144 14.560 ( -1.373 -2.771 0.000) 3.092 14.938 ( 3.388 1.142 0.000) 3.576 14.960 ( 3.777 -1.373 0.000) 4.019 15.008 ( -3.136 1.864 0.000) 3.648 15.038 ( -3.502 -1.322 0.000) 3.743 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.20) 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( 0.000 0.000 10.138) 10.138 0.343 ( 0.000 0.000 15.993) 15.993 0.646 ( 0.000 0.000 -4.168) 4.168 0.646 ( 0.000 0.000 28.284) 28.284 0.655 ( 0.000 0.000 7.592) 7.592 1.103 ( 0.000 0.000 2.523) 2.523 1.177 ( 0.000 0.000 -7.703) 7.703 1.229 ( 0.000 0.000 0.598) 0.598 1.422 ( 0.000 0.000 2.772) 2.772 1.424 ( 0.000 0.000 0.922) 0.922 1.483 ( 0.000 0.000 -9.458) 9.458 1.520 ( 0.000 0.000 1.078) 1.078 1.591 ( 0.000 0.000 -1.931) 1.931 1.617 ( 0.000 0.000 2.080) 2.080 1.642 ( 0.000 0.000 0.225) 0.225 1.715 ( 0.000 0.000 1.638) 1.638 1.756 ( 0.000 0.000 2.108) 2.108 1.757 ( 0.000 0.000 1.512) 1.512 1.871 ( 0.000 0.000 4.209) 4.209 1.874 ( 0.000 0.000 -2.731) 2.731 1.875 ( 0.000 0.000 -5.647) 5.647 1.926 ( 0.000 0.000 1.963) 1.963 1.938 ( 0.000 0.000 4.528) 4.528 1.940 ( 0.000 0.000 -1.968) 1.968 2.039 ( 0.000 0.000 0.163) 0.163 2.077 ( 0.000 0.000 0.462) 0.462 2.127 ( 0.000 0.000 1.306) 1.306 2.133 ( 0.000 0.000 -6.214) 6.214 2.146 ( 0.000 0.000 1.276) 1.276 2.175 ( 0.000 0.000 -2.599) 2.599 2.206 ( 0.000 0.000 -1.307) 1.307 2.249 ( 0.000 0.000 -3.567) 3.567 2.322 ( 0.000 0.000 5.140) 5.140 2.328 ( 0.000 0.000 3.471) 3.471 2.387 ( 0.000 0.000 1.660) 1.660 2.453 ( 0.000 0.000 5.348) 5.348 2.533 ( 0.000 0.000 1.586) 1.586 2.622 ( 0.000 0.000 -1.618) 1.618 2.632 ( 0.000 0.000 3.245) 3.245 2.837 ( 0.000 0.000 7.235) 7.235 2.868 ( 0.000 0.000 -1.273) 1.273 2.930 ( 0.000 0.000 0.205) 0.205 2.940 ( 0.000 0.000 -2.993) 2.993 2.955 ( 0.000 0.000 -1.554) 1.554 3.003 ( 0.000 0.000 0.219) 0.219 3.026 ( 0.000 0.000 1.583) 1.583 3.069 ( 0.000 0.000 -0.453) 0.453 3.082 ( 0.000 0.000 -3.106) 3.106 3.117 ( 0.000 0.000 -1.269) 1.269 3.179 ( 0.000 0.000 0.291) 0.291 3.185 ( 0.000 0.000 0.626) 0.626 3.314 ( 0.000 0.000 2.588) 2.588 3.484 ( 0.000 0.000 -2.363) 2.363 3.535 ( 0.000 0.000 -2.327) 2.327 3.544 ( 0.000 0.000 -0.496) 0.496 3.561 ( 0.000 0.000 -1.810) 1.810 3.632 ( 0.000 0.000 1.458) 1.458 3.644 ( 0.000 0.000 1.655) 1.655 3.806 ( 0.000 0.000 -1.763) 1.763 3.837 ( 0.000 0.000 -4.668) 4.668 5.146 ( 0.000 0.000 0.119) 0.119 5.171 ( 0.000 0.000 -0.429) 0.429 5.194 ( 0.000 0.000 -0.035) 0.035 5.232 ( 0.000 0.000 -0.552) 0.552 5.286 ( 0.000 0.000 0.526) 0.526 5.321 ( 0.000 0.000 -0.305) 0.305 5.382 ( 0.000 0.000 0.623) 0.623 5.443 ( 0.000 0.000 -0.669) 0.669 5.774 ( 0.000 0.000 -0.513) 0.513 5.812 ( 0.000 0.000 0.293) 0.293 5.869 ( 0.000 0.000 -1.642) 1.642 5.942 ( 0.000 0.000 0.698) 0.698 5.942 ( 0.000 0.000 -1.856) 1.856 5.973 ( 0.000 0.000 -0.773) 0.773 5.991 ( 0.000 0.000 0.881) 0.881 6.016 ( 0.000 0.000 -0.068) 0.068 6.040 ( 0.000 0.000 -1.114) 1.114 6.079 ( 0.000 0.000 -1.132) 1.132 6.082 ( 0.000 0.000 0.870) 0.870 6.145 ( 0.000 0.000 -0.445) 0.445 12.381 ( 0.000 0.000 -0.119) 0.119 12.382 ( 0.000 0.000 0.010) 0.010 12.389 ( 0.000 0.000 0.244) 0.244 12.398 ( 0.000 0.000 0.143) 0.143 14.286 ( 0.000 0.000 -1.226) 1.226 14.347 ( 0.000 0.000 1.286) 1.286 14.380 ( 0.000 0.000 -3.033) 3.033 14.481 ( 0.000 0.000 0.251) 0.251 14.497 ( 0.000 0.000 0.582) 0.582 14.551 ( 0.000 0.000 -0.551) 0.551 14.592 ( 0.000 0.000 4.040) 4.040 14.732 ( 0.000 0.000 -0.323) 0.323 14.869 ( 0.000 0.000 1.314) 1.314 14.903 ( 0.000 0.000 1.828) 1.828 14.997 ( 0.000 0.000 -1.521) 1.521 15.061 ( 0.000 0.000 -1.295) 1.295 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.20) 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 3.493 0.000 3.789) 5.154 0.494 ( 12.060 0.000 11.652) 16.769 0.533 ( -4.490 0.000 -2.454) 5.117 0.817 ( 8.660 0.000 5.338) 10.173 0.937 ( 21.519 0.000 17.346) 27.639 1.093 ( -0.720 0.000 2.186) 2.301 1.237 ( 0.634 0.000 -0.394) 0.747 1.266 ( 5.738 0.000 -5.576) 8.001 1.392 ( -1.962 0.000 3.750) 4.233 1.430 ( -2.729 0.000 -1.267) 3.009 1.517 ( -1.134 0.000 2.550) 2.790 1.530 ( 3.604 0.000 -8.656) 9.377 1.579 ( -4.153 0.000 -1.081) 4.292 1.583 ( 3.943 0.000 2.637) 4.744 1.650 ( 0.073 0.000 0.968) 0.971 1.660 ( -3.749 0.000 3.076) 4.849 1.728 ( 1.321 0.000 -0.534) 1.425 1.781 ( 1.020 0.000 -1.019) 1.441 1.856 ( 2.287 0.000 0.375) 2.318 1.871 ( -2.600 0.000 -2.283) 3.460 1.902 ( -0.152 0.000 3.995) 3.998 1.944 ( 1.279 0.000 -1.026) 1.640 1.960 ( 1.931 0.000 1.177) 2.262 1.999 ( -1.961 0.000 1.330) 2.370 2.009 ( 3.219 0.000 -0.266) 3.230 2.046 ( -0.328 0.000 1.183) 1.227 2.141 ( 2.530 0.000 -6.547) 7.018 2.152 ( 0.549 0.000 -0.123) 0.563 2.169 ( -2.201 0.000 -1.027) 2.429 2.207 ( 2.129 0.000 0.883) 2.305 2.250 ( -1.776 0.000 0.067) 1.777 2.252 ( 4.776 0.000 -1.640) 5.049 2.326 ( 0.820 0.000 2.459) 2.592 2.370 ( 4.226 0.000 4.263) 6.003 2.392 ( 0.464 0.000 0.489) 0.674 2.446 ( -0.623 0.000 4.254) 4.299 2.509 ( -2.059 0.000 1.240) 2.404 2.572 ( -2.688 0.000 2.222) 3.487 2.611 ( -1.207 0.000 -1.204) 1.705 2.787 ( -5.177 0.000 3.035) 6.001 2.830 ( -3.838 0.000 -2.311) 4.480 2.885 ( -0.883 0.000 1.665) 1.885 2.937 ( -2.449 0.000 -1.311) 2.778 2.959 ( 2.457 0.000 0.315) 2.477 2.979 ( -6.805 0.000 2.065) 7.112 2.997 ( -0.574 0.000 2.858) 2.915 3.073 ( 0.114 0.000 -0.387) 0.404 3.076 ( -0.323 0.000 -2.490) 2.510 3.115 ( 4.387 0.000 -0.641) 4.433 3.153 ( -2.326 0.000 0.774) 2.451 3.172 ( -1.080 0.000 0.976) 1.456 3.340 ( -4.183 0.000 -2.857) 5.065 3.355 ( 3.624 0.000 2.233) 4.257 3.567 ( 1.190 0.000 -1.081) 1.608 3.569 ( 2.833 0.000 -2.140) 3.550 3.599 ( 3.942 0.000 -0.286) 3.952 3.619 ( -2.219 0.000 1.575) 2.721 3.682 ( -0.250 0.000 -0.037) 0.253 3.783 ( -2.097 0.000 -1.789) 2.757 3.935 ( 1.343 0.000 -8.086) 8.197 5.151 ( 0.460 0.000 0.151) 0.484 5.173 ( 0.150 0.000 -0.326) 0.359 5.183 ( -0.535 0.000 0.752) 0.922 5.221 ( -1.007 0.000 -0.444) 1.101 5.295 ( 0.763 0.000 0.508) 0.916 5.334 ( 1.063 0.000 -0.350) 1.119 5.373 ( -0.721 0.000 0.543) 0.903 5.433 ( -0.942 0.000 -0.680) 1.162 5.782 ( -0.067 0.000 -0.159) 0.172 5.803 ( 1.200 0.000 -0.789) 1.437 5.853 ( -1.146 0.000 -1.532) 1.913 5.928 ( -1.306 0.000 -2.004) 2.392 5.951 ( 0.911 0.000 0.507) 1.043 5.982 ( 0.184 0.000 -0.234) 0.297 5.997 ( 0.478 0.000 0.880) 1.001 6.015 ( -0.445 0.000 0.310) 0.542 6.032 ( -0.800 0.000 -0.836) 1.157 6.059 ( -1.118 0.000 0.223) 1.140 6.096 ( 0.688 0.000 -0.403) 0.797 6.138 ( -0.557 0.000 -0.463) 0.724 12.378 ( -0.023 0.000 -0.130) 0.132 12.387 ( 0.196 0.000 -0.035) 0.199 12.390 ( 0.099 0.000 0.250) 0.269 12.398 ( -0.033 0.000 0.122) 0.126 14.311 ( 1.269 0.000 -3.106) 3.355 14.341 ( -0.530 0.000 -0.757) 0.924 14.375 ( -0.322 0.000 -2.101) 2.126 14.456 ( -2.339 0.000 -1.113) 2.591 14.504 ( 0.610 0.000 0.536) 0.812 14.548 ( -0.268 0.000 -0.368) 0.455 14.578 ( -0.379 0.000 4.316) 4.333 14.652 ( -3.436 0.000 3.921) 5.213 14.879 ( 0.905 0.000 0.964) 1.322 14.944 ( 3.290 0.000 1.725) 3.715 14.982 ( -1.319 0.000 -1.290) 1.845 15.090 ( 0.406 0.000 -1.285) 1.347 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.20) 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 3.828 0.000 -3.308) 5.059 0.459 ( -2.711 0.000 -4.643) 5.376 0.792 ( 14.873 0.000 6.850) 16.375 0.987 ( 6.380 0.000 5.060) 8.143 1.073 ( -1.826 0.000 2.368) 2.990 1.093 ( -11.827 0.000 4.007) 12.487 1.258 ( 2.317 0.000 0.022) 2.317 1.353 ( -4.179 0.000 3.792) 5.642 1.456 ( 9.352 0.000 -0.796) 9.386 1.460 ( -0.211 0.000 1.637) 1.650 1.484 ( 12.402 0.000 -0.251) 12.405 1.544 ( -3.507 0.000 0.812) 3.600 1.544 ( 0.685 0.000 0.888) 1.121 1.672 ( 4.045 0.000 4.981) 6.417 1.680 ( 5.166 0.000 -3.558) 6.273 1.691 ( 4.063 0.000 -0.611) 4.109 1.737 ( -1.455 0.000 -2.056) 2.518 1.776 ( -1.765 0.000 -0.652) 1.882 1.790 ( -4.625 0.000 -1.969) 5.027 1.859 ( -5.748 0.000 1.519) 5.945 1.932 ( 3.035 0.000 2.092) 3.686 1.972 ( 1.681 0.000 -2.836) 3.297 1.988 ( -0.170 0.000 2.639) 2.644 2.008 ( 2.056 0.000 0.580) 2.136 2.015 ( -1.577 0.000 -0.593) 1.685 2.045 ( 0.513 0.000 1.310) 1.407 2.090 ( -4.421 0.000 -0.527) 4.452 2.094 ( -6.965 0.000 6.631) 9.616 2.179 ( 1.873 0.000 0.890) 2.073 2.230 ( -1.842 0.000 2.409) 3.032 2.247 ( 5.992 0.000 -3.437) 6.908 2.333 ( 0.747 0.000 -1.396) 1.584 2.388 ( 3.711 0.000 0.686) 3.774 2.401 ( -0.217 0.000 0.930) 0.955 2.419 ( 1.348 0.000 1.916) 2.342 2.452 ( -2.402 0.000 1.255) 2.710 2.490 ( 3.755 0.000 1.397) 4.006 2.566 ( -2.955 0.000 -0.567) 3.009 2.615 ( 6.381 0.000 -1.809) 6.633 2.683 ( -2.866 0.000 -1.116) 3.076 2.717 ( -5.047 0.000 -1.777) 5.350 2.789 ( -8.636 0.000 -0.104) 8.637 2.896 ( 1.300 0.000 2.335) 2.673 2.932 ( -1.503 0.000 0.017) 1.503 3.004 ( 1.780 0.000 1.106) 2.096 3.019 ( 2.889 0.000 0.150) 2.893 3.052 ( -2.078 0.000 -0.625) 2.170 3.073 ( -1.173 0.000 -0.971) 1.523 3.107 ( -0.352 0.000 1.790) 1.824 3.139 ( -1.966 0.000 1.442) 2.438 3.199 ( 3.513 0.000 -1.842) 3.966 3.269 ( -3.109 0.000 -3.294) 4.529 3.451 ( 4.909 0.000 1.772) 5.218 3.550 ( -4.088 0.000 1.631) 4.402 3.603 ( 2.163 0.000 0.127) 2.167 3.643 ( 3.768 0.000 -2.032) 4.281 3.651 ( -1.941 0.000 0.607) 2.034 3.722 ( 6.749 0.000 -1.886) 7.008 3.722 ( -3.446 0.000 -1.877) 3.924 3.868 ( -6.074 0.000 -3.905) 7.221 5.165 ( 0.838 0.000 0.180) 0.857 5.175 ( -0.044 0.000 0.129) 0.136 5.178 ( 0.090 0.000 0.277) 0.292 5.194 ( -1.304 0.000 -0.146) 1.312 5.317 ( 1.274 0.000 0.511) 1.373 5.344 ( -0.966 0.000 0.477) 1.077 5.371 ( 1.337 0.000 -0.514) 1.432 5.405 ( -1.569 0.000 -0.679) 1.710 5.792 ( 1.100 0.000 -0.912) 1.429 5.823 ( -1.591 0.000 -1.196) 1.990 5.846 ( 2.269 0.000 -1.287) 2.608 5.892 ( -1.968 0.000 -1.760) 2.640 5.976 ( 1.302 0.000 0.293) 1.335 5.986 ( 0.469 0.000 0.255) 0.534 5.998 ( -0.896 0.000 0.689) 1.130 6.008 ( -1.309 0.000 -0.372) 1.361 6.011 ( 0.900 0.000 0.814) 1.214 6.034 ( -1.184 0.000 0.600) 1.328 6.110 ( 0.640 0.000 -0.557) 0.849 6.124 ( -0.671 0.000 -0.524) 0.851 12.381 ( 0.290 0.000 -0.088) 0.303 12.387 ( -0.161 0.000 0.029) 0.164 12.393 ( 0.149 0.000 0.185) 0.237 12.396 ( -0.136 0.000 0.149) 0.202 14.327 ( 0.322 0.000 -3.131) 3.148 14.331 ( -0.219 0.000 -3.071) 3.079 14.373 ( 0.317 0.000 -2.008) 2.032 14.400 ( -2.269 0.000 -2.293) 3.226 14.521 ( 0.869 0.000 0.366) 0.943 14.538 ( -0.673 0.000 0.030) 0.674 14.587 ( 0.893 0.000 4.144) 4.239 14.609 ( -1.215 0.000 4.097) 4.273 14.907 ( 1.656 0.000 0.152) 1.663 14.946 ( -1.889 0.000 -0.682) 2.008 15.017 ( 3.150 0.000 1.264) 3.394 15.071 ( -1.876 0.000 0.358) 1.910 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.20 0.20) 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 0.000 9.696 8.828) 13.113 0.341 ( 0.000 6.433 8.693) 10.814 0.674 ( 0.000 6.712 1.756) 6.938 0.828 ( 0.000 13.548 -1.860) 13.675 0.889 ( 0.000 15.031 19.469) 24.596 1.127 ( 0.000 0.806 1.715) 1.895 1.169 ( 0.000 1.486 -4.383) 4.628 1.294 ( 0.000 -11.247 2.410) 11.502 1.350 ( 0.000 1.409 -2.646) 2.998 1.396 ( 0.000 -3.313 -1.873) 3.806 1.432 ( 0.000 -1.055 -5.264) 5.368 1.435 ( 0.000 -2.673 1.352) 2.995 1.546 ( 0.000 -1.352 -3.999) 4.222 1.613 ( 0.000 -0.732 3.277) 3.358 1.678 ( 0.000 -1.739 -0.226) 1.754 1.741 ( 0.000 -4.065 -3.293) 5.231 1.753 ( 0.000 -1.121 -1.728) 2.060 1.765 ( 0.000 1.552 1.760) 2.347 1.818 ( 0.000 1.565 -1.190) 1.967 1.857 ( 0.000 -1.076 6.297) 6.389 1.929 ( 0.000 -2.844 0.914) 2.987 1.942 ( 0.000 3.659 -0.647) 3.716 1.944 ( 0.000 3.025 3.204) 4.406 2.011 ( 0.000 6.081 0.926) 6.152 2.045 ( 0.000 -0.349 2.121) 2.150 2.118 ( 0.000 1.058 -2.108) 2.359 2.118 ( 0.000 4.717 -1.796) 5.047 2.133 ( 0.000 -1.258 1.959) 2.328 2.142 ( 0.000 1.422 -5.781) 5.953 2.192 ( 0.000 -2.459 -0.038) 2.459 2.240 ( 0.000 1.252 -1.959) 2.324 2.272 ( 0.000 7.469 -1.366) 7.593 2.308 ( 0.000 -1.651 4.036) 4.360 2.348 ( 0.000 -2.610 1.114) 2.838 2.351 ( 0.000 1.739 2.693) 3.206 2.431 ( 0.000 -2.612 1.804) 3.174 2.569 ( 0.000 2.399 -0.151) 2.404 2.594 ( 0.000 -2.084 -0.791) 2.229 2.606 ( 0.000 -3.538 2.146) 4.138 2.780 ( 0.000 -8.067 2.330) 8.397 2.852 ( 0.000 -0.020 2.170) 2.170 2.874 ( 0.000 -3.133 3.444) 4.656 2.900 ( 0.000 -5.030 -1.112) 5.152 2.941 ( 0.000 0.587 -1.885) 1.975 2.984 ( 0.000 -1.494 0.258) 1.516 3.047 ( 0.000 1.045 -0.951) 1.413 3.074 ( 0.000 -1.810 -1.392) 2.283 3.089 ( 0.000 1.406 1.326) 1.933 3.111 ( 0.000 1.038 -1.032) 1.464 3.157 ( 0.000 -7.886 4.359) 9.011 3.194 ( 0.000 -5.029 2.895) 5.803 3.221 ( 0.000 1.149 0.287) 1.184 3.412 ( 0.000 6.492 2.285) 6.883 3.545 ( 0.000 1.726 -1.981) 2.627 3.569 ( 0.000 1.081 -1.543) 1.884 3.590 ( 0.000 3.456 -0.354) 3.475 3.651 ( 0.000 2.787 0.218) 2.795 3.696 ( 0.000 -0.285 0.557) 0.625 3.778 ( 0.000 -3.058 -1.249) 3.303 3.933 ( 0.000 2.539 -9.534) 9.866 5.143 ( 0.000 -0.208 0.117) 0.238 5.163 ( 0.000 -0.484 -0.143) 0.504 5.184 ( 0.000 -0.449 -0.001) 0.449 5.225 ( 0.000 -0.686 -0.728) 1.000 5.307 ( 0.000 2.025 0.399) 2.064 5.334 ( 0.000 1.162 -0.311) 1.203 5.381 ( 0.000 -0.069 0.618) 0.622 5.434 ( 0.000 -1.165 -0.425) 1.241 5.773 ( 0.000 -0.062 -0.657) 0.660 5.795 ( 0.000 -1.103 -0.055) 1.104 5.869 ( 0.000 0.164 -1.686) 1.694 5.924 ( 0.000 -1.531 -1.612) 2.224 5.941 ( 0.000 0.162 0.496) 0.522 5.971 ( 0.000 -0.249 -0.739) 0.780 6.009 ( 0.000 0.135 -0.048) 0.144 6.021 ( 0.000 1.851 0.211) 1.862 6.032 ( 0.000 -0.758 -1.304) 1.508 6.085 ( 0.000 0.429 -0.709) 0.829 6.090 ( 0.000 0.719 1.055) 1.277 6.146 ( 0.000 -0.413 0.005) 0.413 12.380 ( 0.000 -0.072 -0.081) 0.108 12.382 ( 0.000 -0.002 0.061) 0.061 12.387 ( 0.000 -0.145 0.155) 0.212 12.396 ( 0.000 -0.221 0.095) 0.240 14.292 ( 0.000 0.595 -0.952) 1.123 14.341 ( 0.000 -0.642 1.701) 1.818 14.396 ( 0.000 1.777 -3.896) 4.282 14.477 ( 0.000 0.453 3.131) 3.164 14.481 ( 0.000 -0.078 -0.114) 0.138 14.556 ( 0.000 0.260 -0.593) 0.648 14.613 ( 0.000 0.537 3.514) 3.554 14.706 ( 0.000 -2.527 0.489) 2.573 14.862 ( 0.000 -0.423 1.122) 1.199 14.883 ( 0.000 -1.744 1.585) 2.356 15.022 ( 0.000 2.325 -1.519) 2.777 15.106 ( 0.000 1.991 -4.490) 4.912 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.20 0.20 0.20) 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 7.863 11.448 1.638) 13.984 0.529 ( 8.190 4.871 -0.853) 9.567 0.727 ( 5.829 4.838 5.672) 9.463 0.753 ( 1.057 10.129 5.514) 11.581 1.077 ( 1.177 2.421 4.029) 4.845 1.107 ( 6.165 3.568 2.416) 7.522 1.235 ( 4.322 1.034 2.086) 4.909 1.315 ( 3.592 -1.661 0.380) 3.976 1.374 ( 0.801 -0.175 2.470) 2.602 1.428 ( 0.660 0.529 -1.819) 2.006 1.446 ( 1.975 -2.560 -1.049) 3.399 1.465 ( 2.275 -4.010 -1.841) 4.965 1.499 ( -3.584 -2.432 2.389) 4.947 1.605 ( 3.553 -1.815 -2.103) 4.510 1.642 ( -1.460 -1.089 0.747) 1.969 1.709 ( -2.136 1.416 -0.366) 2.589 1.781 ( 0.920 0.560 -0.388) 1.145 1.789 ( -0.906 2.883 -0.294) 3.036 1.822 ( -4.968 -0.649 1.679) 5.284 1.828 ( 3.205 -2.697 -2.624) 4.943 1.908 ( -1.881 -2.804 0.356) 3.395 1.946 ( 1.595 -0.213 1.058) 1.926 1.951 ( 0.659 1.963 2.282) 3.082 2.012 ( 0.136 2.491 -0.860) 2.639 2.054 ( 0.938 0.139 2.554) 2.725 2.074 ( -0.399 2.997 -0.149) 3.027 2.102 ( -0.239 0.517 -3.255) 3.304 2.147 ( 0.161 0.597 0.591) 0.856 2.205 ( 1.489 -1.589 1.347) 2.561 2.223 ( 0.539 -0.577 -4.095) 4.171 2.243 ( 0.520 0.672 1.678) 1.881 2.280 ( -0.932 1.960 0.729) 2.290 2.317 ( 3.433 3.113 2.401) 5.219 2.345 ( 0.200 -3.977 1.823) 4.379 2.395 ( 2.127 1.179 2.850) 3.747 2.434 ( 0.514 -0.894 1.060) 1.479 2.549 ( -0.362 1.998 -1.598) 2.584 2.574 ( -1.090 -1.055 1.742) 2.310 2.586 ( -1.725 -0.033 0.843) 1.921 2.759 ( -1.668 -5.197 2.038) 5.827 2.814 ( -3.977 0.150 0.415) 4.002 2.870 ( 0.769 -3.519 1.085) 3.762 2.893 ( -0.836 0.090 1.973) 2.144 2.950 ( -3.378 -2.210 0.535) 4.072 2.972 ( 0.558 -0.502 -0.605) 0.965 3.024 ( 2.670 0.437 0.126) 2.709 3.068 ( -1.851 1.053 -1.322) 2.506 3.075 ( 0.549 -1.045 0.140) 1.189 3.102 ( 1.105 0.658 -0.051) 1.287 3.152 ( -1.133 -1.949 0.460) 2.301 3.167 ( -1.084 -0.035 0.153) 1.096 3.293 ( 0.997 -1.713 -1.965) 2.791 3.399 ( 0.328 3.969 1.644) 4.308 3.531 ( -0.611 -0.365 -1.642) 1.790 3.612 ( 2.638 1.489 -0.032) 3.029 3.634 ( 2.509 3.403 -1.526) 4.495 3.660 ( -0.314 -0.622 -0.171) 0.718 3.681 ( -0.954 2.109 0.816) 2.454 3.771 ( -0.746 -1.340 -1.263) 1.987 3.887 ( -3.851 -4.300 -6.255) 8.512 5.147 ( 0.398 -0.367 0.136) 0.558 5.163 ( -0.045 -0.709 -0.069) 0.714 5.174 ( -0.626 -0.498 0.309) 0.857 5.214 ( -1.031 -0.716 -0.621) 1.400 5.315 ( 0.696 1.909 0.388) 2.069 5.344 ( 0.885 0.931 -0.278) 1.314 5.377 ( -0.503 0.196 0.444) 0.699 5.424 ( -0.833 -0.987 -0.456) 1.370 5.780 ( 0.284 -0.054 -0.448) 0.533 5.799 ( 1.270 -0.379 -0.907) 1.606 5.856 ( -1.054 0.347 -1.535) 1.894 5.913 ( -0.975 -1.284 -1.800) 2.416 5.945 ( 0.645 -0.322 0.386) 0.818 5.973 ( -0.061 -0.649 -0.382) 0.756 6.004 ( -0.634 -0.575 -0.222) 0.884 6.017 ( -0.465 0.354 -0.166) 0.608 6.029 ( 0.105 1.183 -0.148) 1.197 6.080 ( -0.383 1.468 0.092) 1.520 6.104 ( 0.784 0.589 0.089) 0.984 6.140 ( -0.489 -0.120 0.094) 0.512 12.378 ( 0.008 0.020 -0.080) 0.083 12.387 ( 0.251 -0.106 0.061) 0.279 12.388 ( 0.019 -0.102 0.117) 0.156 12.396 ( -0.004 -0.170 0.062) 0.181 14.312 ( 1.275 0.087 -2.585) 2.883 14.340 ( -0.079 -0.299 0.115) 0.330 14.385 ( -0.827 1.313 -3.311) 3.657 14.454 ( -2.390 -0.155 -1.454) 2.802 14.486 ( 0.863 0.181 2.956) 3.084 14.554 ( -0.127 0.422 -0.265) 0.514 14.591 ( -1.180 -0.072 3.791) 3.971 14.655 ( -3.142 -0.415 1.526) 3.517 14.882 ( 1.600 0.271 1.138) 1.982 14.926 ( 3.299 -1.519 1.462) 3.916 15.007 ( -1.256 2.259 -1.020) 2.779 15.097 ( -0.995 0.268 -1.916) 2.176 ======================= Grid point 32 (15/27) ======================= q-point: ( 0.40 0.20 0.20) 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 3.173 12.153 -4.839) 13.460 0.580 ( -0.836 11.101 -5.598) 12.461 0.886 ( 11.027 8.079 5.788) 14.845 0.944 ( 9.715 -3.234 6.122) 11.929 1.043 ( -2.260 -2.310 2.286) 3.959 1.138 ( -6.827 2.800 1.829) 7.602 1.199 ( -2.119 -1.760 1.295) 3.044 1.295 ( -5.815 -3.178 3.998) 7.740 1.423 ( 1.644 -4.341 1.105) 4.772 1.457 ( -0.641 -5.199 0.778) 5.296 1.523 ( 3.722 1.998 -2.774) 5.053 1.541 ( 5.409 -2.119 -3.123) 6.595 1.611 ( 4.463 -2.228 1.460) 5.198 1.621 ( 8.744 8.083 4.220) 12.633 1.698 ( -4.159 -3.050 0.241) 5.163 1.703 ( 3.192 0.267 2.204) 3.888 1.716 ( 1.072 -0.065 -2.947) 3.137 1.751 ( -1.899 2.327 -1.310) 3.277 1.783 ( -1.436 1.104 -2.215) 2.861 1.843 ( -2.730 -0.936 -1.696) 3.348 1.918 ( 2.494 -2.301 -0.154) 3.397 1.954 ( 0.810 -2.637 0.882) 2.896 1.979 ( 0.506 0.727 1.266) 1.545 2.012 ( -1.080 1.582 -0.494) 1.978 2.040 ( -0.538 1.691 -1.392) 2.255 2.084 ( -1.615 1.356 2.082) 2.963 2.110 ( -0.399 -1.051 4.016) 4.170 2.129 ( -3.121 1.406 2.367) 4.162 2.175 ( 0.990 0.245 0.481) 1.128 2.220 ( -1.284 -0.623 -0.963) 1.722 2.240 ( 2.168 0.937 2.320) 3.310 2.308 ( -0.657 -1.934 3.420) 3.983 2.325 ( -0.317 -1.279 -1.287) 1.842 2.379 ( -1.475 -1.740 1.171) 2.564 2.413 ( 3.969 -4.524 2.589) 6.552 2.479 ( 1.419 1.600 0.311) 2.161 2.518 ( -0.856 -1.155 1.439) 2.034 2.552 ( -0.917 4.929 1.081) 5.129 2.663 ( 6.714 3.790 -1.259) 7.812 2.721 ( -1.051 2.806 -0.422) 3.026 2.732 ( -2.620 -0.060 -1.049) 2.822 2.824 ( -5.474 2.538 0.324) 6.042 2.890 ( 0.521 -1.329 0.929) 1.703 2.904 ( -1.054 -0.060 -0.744) 1.291 2.986 ( 1.051 -1.250 -0.500) 1.708 3.021 ( -2.137 -0.806 -1.332) 2.644 3.060 ( 1.221 2.245 0.775) 2.670 3.095 ( -0.828 2.231 -0.523) 2.437 3.116 ( -0.618 0.138 0.091) 0.640 3.135 ( -1.265 0.050 1.278) 1.799 3.184 ( 5.048 -1.939 -2.157) 5.822 3.268 ( -2.657 -0.154 -2.868) 3.912 3.454 ( 4.943 0.168 1.391) 5.138 3.540 ( 1.064 -2.645 -0.246) 2.862 3.588 ( -3.911 -2.237 0.084) 4.506 3.607 ( -4.336 -0.003 -0.312) 4.347 3.687 ( 2.491 2.261 -0.972) 3.502 3.712 ( 2.715 0.074 -0.839) 2.843 3.747 ( -0.867 0.894 -1.013) 1.605 3.801 ( -3.706 -6.000 -2.037) 7.340 5.160 ( 0.556 -0.750 0.145) 0.944 5.162 ( 0.091 -0.712 -0.007) 0.717 5.165 ( 0.005 -1.018 0.227) 1.043 5.187 ( -1.345 -0.729 -0.306) 1.560 5.334 ( 1.064 1.534 0.405) 1.911 5.356 ( -0.736 0.980 0.382) 1.284 5.373 ( 1.101 0.174 -0.380) 1.178 5.401 ( -1.274 -0.461 -0.499) 1.444 5.796 ( 1.238 0.452 -0.958) 1.629 5.828 ( -1.533 0.529 -1.201) 2.017 5.840 ( 2.155 -0.623 -1.208) 2.547 5.883 ( -1.809 -0.873 -1.652) 2.601 5.966 ( 1.145 -0.730 -0.028) 1.358 5.975 ( 0.402 -0.837 -0.144) 0.940 5.987 ( -0.825 -0.692 -0.013) 1.077 5.997 ( -1.219 -0.830 -0.568) 1.580 6.042 ( 0.929 2.426 0.900) 2.749 6.064 ( -1.040 2.351 0.752) 2.678 6.118 ( 0.513 0.494 -0.120) 0.722 6.129 ( -0.532 0.265 0.028) 0.595 12.381 ( 0.264 0.022 -0.050) 0.269 12.387 ( -0.152 -0.036 0.064) 0.169 12.391 ( 0.160 -0.205 0.148) 0.299 12.395 ( -0.163 -0.157 0.089) 0.244 14.333 ( 0.731 0.527 -3.432) 3.548 14.341 ( 0.089 0.803 -2.873) 2.984 14.371 ( -0.133 -0.070 -2.500) 2.504 14.396 ( -2.412 -0.274 -2.490) 3.478 14.513 ( 1.479 -0.101 2.318) 2.751 14.542 ( -1.098 0.399 0.983) 1.527 14.584 ( 0.461 -0.772 3.020) 3.151 14.605 ( -1.537 -0.373 2.170) 2.685 14.923 ( 2.121 1.469 0.548) 2.637 14.966 ( -1.639 1.805 -0.487) 2.486 15.005 ( 2.899 -1.061 1.389) 3.385 15.062 ( -2.226 -0.910 0.271) 2.420 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 0.40 0.20) 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 0.000 13.321 -0.565) 13.333 0.569 ( 0.000 13.158 -1.409) 13.233 0.829 ( 0.000 7.039 -3.849) 8.022 0.921 ( 0.000 -7.585 -0.955) 7.645 0.964 ( 0.000 -4.434 4.115) 6.049 1.061 ( 0.000 -7.859 -1.169) 7.945 1.212 ( 0.000 6.696 4.199) 7.903 1.280 ( 0.000 6.593 11.051) 12.868 1.297 ( 0.000 -0.557 -0.211) 0.595 1.330 ( 0.000 -2.835 -1.948) 3.440 1.478 ( 0.000 4.586 -3.177) 5.579 1.503 ( 0.000 4.067 -1.742) 4.425 1.539 ( 0.000 2.193 -3.215) 3.892 1.590 ( 0.000 -2.297 4.155) 4.748 1.597 ( 0.000 -3.680 -0.946) 3.799 1.654 ( 0.000 -3.813 -5.222) 6.466 1.695 ( 0.000 -2.631 0.034) 2.632 1.776 ( 0.000 -11.457 6.793) 13.319 1.802 ( 0.000 1.414 0.227) 1.432 1.825 ( 0.000 -1.101 -1.152) 1.593 1.899 ( 0.000 4.108 5.522) 6.883 1.959 ( 0.000 -1.852 3.368) 3.844 2.024 ( 0.000 4.886 3.314) 5.904 2.052 ( 0.000 1.552 1.917) 2.467 2.082 ( 0.000 -0.622 1.658) 1.771 2.116 ( 0.000 -3.427 1.615) 3.789 2.152 ( 0.000 2.448 -4.168) 4.834 2.174 ( 0.000 1.988 -4.537) 4.953 2.192 ( 0.000 1.180 -2.710) 2.956 2.203 ( 0.000 1.807 -1.991) 2.688 2.262 ( 0.000 5.544 1.258) 5.685 2.307 ( 0.000 1.306 2.766) 3.059 2.340 ( 0.000 -1.883 1.628) 2.489 2.346 ( 0.000 3.468 -0.895) 3.582 2.370 ( 0.000 -3.838 0.139) 3.840 2.426 ( 0.000 6.914 0.106) 6.915 2.489 ( 0.000 -7.148 0.520) 7.167 2.579 ( 0.000 0.565 0.625) 0.843 2.587 ( 0.000 -2.088 -1.790) 2.750 2.615 ( 0.000 -7.725 2.657) 8.169 2.796 ( 0.000 -1.889 3.193) 3.710 2.811 ( 0.000 -3.465 1.416) 3.743 2.903 ( 0.000 2.565 2.024) 3.267 2.949 ( 0.000 -2.337 1.260) 2.654 2.958 ( 0.000 1.241 -0.185) 1.255 2.993 ( 0.000 -3.186 2.467) 4.030 3.064 ( 0.000 1.098 -2.858) 3.062 3.087 ( 0.000 -1.389 -2.244) 2.639 3.127 ( 0.000 1.927 2.639) 3.268 3.133 ( 0.000 0.844 0.069) 0.847 3.172 ( 0.000 -0.019 -0.806) 0.806 3.202 ( 0.000 -2.392 0.852) 2.540 3.550 ( 0.000 6.973 0.060) 6.973 3.581 ( 0.000 1.439 -1.894) 2.379 3.591 ( 0.000 1.442 -0.422) 1.503 3.626 ( 0.000 0.893 1.088) 1.408 3.672 ( 0.000 -1.757 0.816) 1.937 3.696 ( 0.000 -5.166 -0.047) 5.166 3.762 ( 0.000 7.623 -3.210) 8.272 3.892 ( 0.000 -5.668 -6.003) 8.256 5.143 ( 0.000 0.327 0.133) 0.353 5.153 ( 0.000 -0.668 0.240) 0.709 5.189 ( 0.000 0.889 -1.071) 1.392 5.209 ( 0.000 -1.104 -1.039) 1.516 5.351 ( 0.000 2.435 0.076) 2.436 5.357 ( 0.000 1.115 0.009) 1.115 5.377 ( 0.000 -0.365 0.566) 0.673 5.401 ( 0.000 -2.237 0.038) 2.237 5.774 ( 0.000 0.174 -0.896) 0.912 5.780 ( 0.000 -0.515 -0.844) 0.989 5.877 ( 0.000 0.724 -1.699) 1.846 5.896 ( 0.000 -1.355 -1.663) 2.145 5.949 ( 0.000 0.646 0.055) 0.648 5.962 ( 0.000 -0.689 -0.346) 0.771 6.009 ( 0.000 0.227 -1.076) 1.099 6.018 ( 0.000 -0.694 -1.412) 1.574 6.064 ( 0.000 2.250 0.265) 2.266 6.088 ( 0.000 -0.284 -0.116) 0.307 6.104 ( 0.000 0.862 1.187) 1.467 6.126 ( 0.000 -1.491 0.843) 1.713 12.379 ( 0.000 0.015 0.044) 0.047 12.381 ( 0.000 -0.131 0.184) 0.226 12.387 ( 0.000 0.154 -0.056) 0.164 12.391 ( 0.000 -0.285 -0.006) 0.285 14.307 ( 0.000 0.967 -0.205) 0.989 14.325 ( 0.000 -0.989 0.826) 1.289 14.439 ( 0.000 2.548 -3.877) 4.639 14.473 ( 0.000 -0.991 -1.852) 2.101 14.511 ( 0.000 2.428 2.397) 3.412 14.547 ( 0.000 -1.311 0.406) 1.373 14.620 ( 0.000 0.822 3.452) 3.548 14.654 ( 0.000 -2.739 2.095) 3.449 14.855 ( 0.000 -0.350 1.343) 1.388 14.857 ( 0.000 -0.799 1.595) 1.784 15.069 ( 0.000 2.572 -2.155) 3.355 15.108 ( 0.000 -1.378 -3.420) 3.688 ======================= Grid point 36 (17/27) ======================= q-point: ( 0.20 0.40 0.20) 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 5.767 6.747 -0.385) 8.884 0.647 ( 5.077 7.414 -2.956) 9.460 0.824 ( 1.584 7.673 -1.963) 8.077 0.951 ( 1.599 5.353 5.440) 7.798 1.027 ( 2.490 -8.687 -3.044) 9.536 1.072 ( 3.899 -5.746 2.184) 7.279 1.222 ( 0.561 6.191 1.790) 6.469 1.335 ( 2.569 -1.217 -1.838) 3.385 1.355 ( 3.700 -1.366 4.417) 5.922 1.381 ( 2.325 -1.691 0.791) 2.982 1.424 ( -6.363 -2.233 -2.861) 7.325 1.457 ( 0.557 -0.825 1.331) 1.662 1.556 ( 0.132 5.910 3.082) 6.666 1.604 ( 3.606 1.031 -1.726) 4.129 1.636 ( 2.664 2.683 2.635) 4.608 1.672 ( -0.334 -0.902 -2.220) 2.420 1.723 ( 5.701 -3.856 -2.192) 7.223 1.808 ( -0.031 0.300 -0.124) 0.327 1.818 ( 0.401 -0.321 -0.099) 0.523 1.821 ( 2.904 -6.189 3.568) 7.711 1.900 ( -1.581 3.898 1.803) 4.577 1.949 ( -0.168 -0.770 1.662) 1.839 1.980 ( -3.409 1.687 0.054) 3.804 2.006 ( -2.775 -0.904 1.377) 3.227 2.064 ( -1.547 -0.359 2.310) 2.803 2.091 ( -0.810 0.183 0.149) 0.844 2.140 ( -1.841 1.304 -2.095) 3.079 2.178 ( -0.169 -0.165 -0.693) 0.732 2.205 ( -1.078 1.734 1.330) 2.437 2.212 ( 1.448 3.586 -0.967) 3.986 2.259 ( -2.389 -3.918 1.476) 4.820 2.269 ( -1.237 -0.002 1.582) 2.008 2.299 ( 1.253 1.280 -0.295) 1.815 2.353 ( -0.758 -3.161 1.602) 3.624 2.399 ( 1.814 3.057 1.540) 3.874 2.454 ( 0.562 -2.186 1.164) 2.540 2.524 ( 2.854 2.805 -0.266) 4.011 2.593 ( 1.707 0.615 2.362) 2.979 2.614 ( 2.181 0.404 -0.710) 2.329 2.647 ( 1.509 -4.684 3.085) 5.807 2.799 ( 0.702 -0.444 1.768) 1.953 2.830 ( 2.308 -2.136 -0.732) 3.229 2.897 ( -0.259 0.338 0.354) 0.554 2.914 ( -1.339 -1.162 -1.502) 2.324 2.963 ( -0.129 0.228 -0.052) 0.268 2.990 ( -0.019 -2.380 1.200) 2.665 3.077 ( 0.104 0.223 -1.138) 1.164 3.081 ( 0.264 0.212 -2.081) 2.109 3.120 ( 0.141 0.864 0.991) 1.322 3.136 ( -0.276 -0.563 1.191) 1.346 3.184 ( 0.998 3.266 -0.963) 3.548 3.254 ( 1.952 -3.340 -1.524) 4.158 3.490 ( -2.745 5.505 0.784) 6.201 3.555 ( -2.215 1.336 -1.517) 2.999 3.599 ( -3.431 -1.935 0.921) 4.045 3.637 ( 1.849 -2.694 -0.248) 3.277 3.679 ( 2.310 2.411 -0.195) 3.345 3.722 ( 0.206 -0.028 -1.082) 1.102 3.746 ( -0.206 1.339 -0.903) 1.628 3.810 ( -6.717 -3.837 -3.788) 8.613 5.143 ( 0.077 0.091 0.100) 0.156 5.150 ( -0.212 -0.622 0.217) 0.692 5.177 ( -0.892 0.815 -0.739) 1.416 5.197 ( -1.039 -1.105 -0.864) 1.745 5.354 ( 0.302 2.041 0.048) 2.063 5.362 ( 0.442 0.849 -0.040) 0.958 5.377 ( -0.079 -0.115 0.399) 0.422 5.397 ( -0.331 -1.810 -0.027) 1.840 5.783 ( 0.767 0.322 -0.839) 1.182 5.791 ( 1.125 -0.505 -0.974) 1.571 5.867 ( -0.851 0.882 -1.572) 1.994 5.888 ( -0.757 -1.347 -1.666) 2.272 5.946 ( 0.099 0.443 0.034) 0.455 5.959 ( -0.186 -0.845 -0.247) 0.899 6.000 ( -0.820 0.093 -0.999) 1.296 6.007 ( -0.923 -0.629 -1.250) 1.677 6.072 ( 0.584 2.419 0.533) 2.545 6.099 ( 0.695 0.034 -0.022) 0.696 6.112 ( 0.374 0.452 0.901) 1.075 6.128 ( 0.095 -1.073 0.872) 1.386 12.379 ( 0.060 0.097 0.054) 0.126 12.382 ( 0.110 -0.243 0.173) 0.318 12.389 ( 0.104 0.155 -0.080) 0.203 12.393 ( 0.066 -0.216 -0.040) 0.229 14.317 ( 0.879 0.532 -1.356) 1.702 14.329 ( 0.411 -0.716 -0.279) 0.872 14.419 ( -1.662 2.008 -3.773) 4.586 14.447 ( -2.290 -0.854 -2.567) 3.544 14.515 ( 0.371 2.259 2.320) 3.259 14.549 ( 0.250 -1.193 0.968) 1.557 14.593 ( -1.819 0.898 3.139) 3.737 14.626 ( -2.091 -2.286 1.675) 3.522 14.887 ( 2.675 0.387 1.515) 3.098 14.900 ( 3.311 -1.098 1.613) 3.843 15.052 ( -1.515 2.365 -1.327) 3.106 15.087 ( -1.725 -1.362 -1.873) 2.888 ======================= Grid point 37 (18/27) ======================= q-point: ( 0.40 0.40 0.20) 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 4.474 7.077 -3.311) 9.004 0.778 ( 3.741 6.312 -2.274) 7.681 0.861 ( 2.745 -0.017 0.701) 2.833 0.972 ( -3.956 -6.120 1.871) 7.524 1.070 ( 7.515 8.623 2.689) 11.749 1.202 ( 1.272 7.104 -0.295) 7.224 1.247 ( 1.629 -3.905 1.896) 4.637 1.261 ( -1.934 -0.827 0.046) 2.104 1.323 ( -5.851 3.897 1.963) 7.299 1.357 ( -2.641 -4.273 0.875) 5.099 1.413 ( 3.306 -9.271 0.868) 9.881 1.489 ( -2.264 -8.658 1.680) 9.106 1.606 ( 5.413 4.074 -0.175) 6.777 1.660 ( 4.586 -1.135 -0.281) 4.733 1.729 ( 1.636 3.075 -0.572) 3.529 1.746 ( -1.635 3.787 -4.231) 5.909 1.765 ( 2.418 0.452 -0.149) 2.464 1.780 ( -0.680 0.993 -1.389) 1.838 1.827 ( -0.239 0.842 -1.602) 1.826 1.848 ( -3.517 2.616 -2.370) 4.983 1.898 ( 4.164 0.853 1.915) 4.662 1.919 ( 0.551 -0.637 1.029) 1.330 1.960 ( 0.133 -2.031 0.324) 2.061 1.997 ( -0.003 -4.759 -1.724) 5.062 2.051 ( 1.282 0.968 3.717) 4.049 2.072 ( -2.421 -1.698 2.205) 3.689 2.090 ( -1.300 0.837 -1.851) 2.412 2.122 ( -3.515 -1.968 -1.148) 4.188 2.187 ( 2.609 2.767 3.302) 5.037 2.243 ( 0.038 2.389 0.770) 2.511 2.256 ( 1.101 -1.661 1.883) 2.741 2.288 ( -0.738 -2.378 0.699) 2.586 2.315 ( 2.331 0.648 5.315) 5.840 2.347 ( 1.346 -2.143 2.372) 3.469 2.377 ( -3.533 2.442 3.590) 5.598 2.434 ( -3.297 -3.013 4.954) 6.670 2.579 ( 3.236 4.574 0.686) 5.645 2.622 ( 0.714 2.520 1.178) 2.872 2.676 ( 1.436 -3.993 1.616) 4.541 2.682 ( 1.024 -2.355 2.525) 3.602 2.808 ( 0.921 5.591 -1.285) 5.811 2.867 ( -2.541 1.974 -0.165) 3.221 2.880 ( 1.152 -0.633 -1.519) 2.009 2.898 ( -0.008 -0.974 -1.898) 2.133 2.975 ( 2.903 1.960 -2.073) 4.070 3.066 ( -1.596 3.901 -2.892) 5.111 3.078 ( 5.676 -5.338 -2.938) 8.328 3.097 ( 1.280 0.684 -0.524) 1.543 3.129 ( 0.212 0.078 0.450) 0.504 3.140 ( 2.176 -1.102 0.252) 2.452 3.157 ( -3.245 4.116 -0.939) 5.325 3.243 ( -3.201 -3.338 -3.027) 5.527 3.468 ( 1.261 1.918 0.821) 2.437 3.507 ( -1.257 -0.626 -0.455) 1.476 3.523 ( -2.735 -2.233 0.492) 3.565 3.577 ( -7.556 -5.345 -1.393) 9.360 3.713 ( 1.307 1.373 0.023) 1.896 3.726 ( 0.527 1.168 0.267) 1.309 3.736 ( 0.460 -0.720 -0.030) 0.855 3.748 ( -0.360 -0.657 -0.180) 0.771 5.148 ( 0.193 -0.261 0.001) 0.325 5.150 ( 0.541 -0.477 -0.020) 0.721 5.158 ( -0.739 0.258 -0.265) 0.826 5.171 ( -1.208 -0.920 -0.450) 1.584 5.363 ( 0.470 1.366 0.116) 1.449 5.372 ( -0.193 0.663 0.233) 0.729 5.375 ( 0.510 -0.069 -0.106) 0.526 5.388 ( -0.556 -0.953 -0.112) 1.109 5.808 ( 1.537 0.823 -1.018) 2.019 5.825 ( 1.871 -0.919 -1.089) 2.352 5.842 ( -1.473 1.020 -1.259) 2.190 5.863 ( -1.567 -1.211 -1.434) 2.445 5.958 ( 0.907 -0.121 -0.375) 0.989 5.962 ( 0.520 -0.519 -0.402) 0.837 5.978 ( -1.013 -0.141 -0.699) 1.239 5.983 ( -1.214 -0.587 -0.896) 1.619 6.088 ( 0.849 2.266 0.852) 2.565 6.104 ( -0.463 1.722 0.728) 1.926 6.117 ( 0.418 -0.719 0.526) 0.984 6.126 ( -0.292 -0.614 0.688) 0.968 12.383 ( 0.250 0.114 0.043) 0.278 12.385 ( 0.168 -0.149 0.129) 0.259 12.388 ( -0.137 0.040 0.009) 0.143 12.391 ( -0.209 -0.195 0.010) 0.286 14.342 ( 1.381 0.359 -3.025) 3.345 14.347 ( 1.312 -0.161 -2.351) 2.697 14.379 ( -1.876 0.803 -3.583) 4.123 14.391 ( -2.533 -0.425 -3.112) 4.035 14.530 ( 0.979 1.702 2.506) 3.184 14.554 ( -0.863 0.813 1.611) 2.000 14.563 ( 0.197 -1.160 2.479) 2.744 14.586 ( -1.527 -1.698 1.543) 2.756 14.950 ( 2.960 1.404 1.087) 3.451 14.974 ( 3.265 -1.169 1.080) 3.632 15.010 ( -2.273 1.762 0.196) 2.883 15.040 ( -2.627 -1.459 0.123) 3.008 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 0.40) 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 0.000 0.000 5.628) 5.628 0.541 ( 0.000 0.000 -5.281) 5.281 0.671 ( 0.000 0.000 14.454) 14.454 0.897 ( 0.000 0.000 13.756) 13.756 0.937 ( 0.000 0.000 -9.048) 9.048 1.144 ( 0.000 0.000 -2.374) 2.374 1.215 ( 0.000 0.000 17.065) 17.065 1.228 ( 0.000 0.000 -0.877) 0.877 1.239 ( 0.000 0.000 -8.536) 8.536 1.407 ( 0.000 0.000 -2.751) 2.751 1.509 ( 0.000 0.000 3.753) 3.753 1.532 ( 0.000 0.000 2.376) 2.376 1.560 ( 0.000 0.000 -1.225) 1.225 1.658 ( 0.000 0.000 1.845) 1.845 1.658 ( 0.000 0.000 0.794) 0.794 1.692 ( 0.000 0.000 -5.967) 5.967 1.762 ( 0.000 0.000 -0.294) 0.294 1.767 ( 0.000 0.000 -1.079) 1.079 1.774 ( 0.000 0.000 -2.861) 2.861 1.813 ( 0.000 0.000 -4.959) 4.959 1.914 ( 0.000 0.000 1.255) 1.255 1.924 ( 0.000 0.000 0.790) 0.790 1.966 ( 0.000 0.000 1.395) 1.395 1.999 ( 0.000 0.000 -2.498) 2.498 2.033 ( 0.000 0.000 -2.621) 2.621 2.054 ( 0.000 0.000 -0.583) 0.583 2.067 ( 0.000 0.000 1.841) 1.841 2.117 ( 0.000 0.000 -2.077) 2.077 2.132 ( 0.000 0.000 1.831) 1.831 2.168 ( 0.000 0.000 -1.649) 1.649 2.191 ( 0.000 0.000 7.689) 7.689 2.296 ( 0.000 0.000 0.642) 0.642 2.392 ( 0.000 0.000 2.296) 2.296 2.425 ( 0.000 0.000 -0.212) 0.212 2.446 ( 0.000 0.000 5.482) 5.482 2.519 ( 0.000 0.000 0.044) 0.044 2.563 ( 0.000 0.000 0.847) 0.847 2.578 ( 0.000 0.000 -1.731) 1.731 2.721 ( 0.000 0.000 4.634) 4.634 2.819 ( 0.000 0.000 -3.991) 3.991 2.866 ( 0.000 0.000 1.589) 1.589 2.924 ( 0.000 0.000 -1.603) 1.603 2.950 ( 0.000 0.000 1.907) 1.907 2.977 ( 0.000 0.000 1.111) 1.111 2.991 ( 0.000 0.000 -1.347) 1.347 3.009 ( 0.000 0.000 -3.414) 3.414 3.047 ( 0.000 0.000 -0.695) 0.695 3.048 ( 0.000 0.000 -1.031) 1.031 3.171 ( 0.000 0.000 8.964) 8.964 3.186 ( 0.000 0.000 0.334) 0.334 3.191 ( 0.000 0.000 -0.055) 0.055 3.376 ( 0.000 0.000 -8.167) 8.167 3.386 ( 0.000 0.000 3.911) 3.911 3.469 ( 0.000 0.000 -3.666) 3.666 3.527 ( 0.000 0.000 -0.878) 0.878 3.528 ( 0.000 0.000 -0.742) 0.742 3.674 ( 0.000 0.000 2.347) 2.347 3.692 ( 0.000 0.000 2.789) 2.789 3.737 ( 0.000 0.000 -3.857) 3.857 3.755 ( 0.000 0.000 -2.882) 2.882 5.150 ( 0.000 0.000 0.332) 0.332 5.160 ( 0.000 0.000 -0.536) 0.536 5.199 ( 0.000 0.000 0.505) 0.505 5.215 ( 0.000 0.000 -0.940) 0.940 5.300 ( 0.000 0.000 0.645) 0.645 5.312 ( 0.000 0.000 -0.529) 0.529 5.400 ( 0.000 0.000 1.062) 1.062 5.424 ( 0.000 0.000 -1.082) 1.082 5.772 ( 0.000 0.000 0.574) 0.574 5.799 ( 0.000 0.000 -1.612) 1.612 5.856 ( 0.000 0.000 0.995) 0.995 5.894 ( 0.000 0.000 -2.307) 2.307 5.958 ( 0.000 0.000 0.682) 0.682 5.965 ( 0.000 0.000 -0.108) 0.108 6.010 ( 0.000 0.000 -0.290) 0.290 6.016 ( 0.000 0.000 -0.921) 0.921 6.017 ( 0.000 0.000 1.428) 1.428 6.049 ( 0.000 0.000 -1.551) 1.551 6.105 ( 0.000 0.000 1.213) 1.213 6.129 ( 0.000 0.000 -0.989) 0.989 12.381 ( 0.000 0.000 0.075) 0.075 12.382 ( 0.000 0.000 -0.038) 0.038 12.394 ( 0.000 0.000 0.254) 0.254 12.399 ( 0.000 0.000 -0.129) 0.129 14.274 ( 0.000 0.000 0.318) 0.318 14.304 ( 0.000 0.000 -2.412) 2.412 14.409 ( 0.000 0.000 2.816) 2.816 14.463 ( 0.000 0.000 -1.927) 1.927 14.514 ( 0.000 0.000 0.935) 0.935 14.534 ( 0.000 0.000 -0.915) 0.915 14.669 ( 0.000 0.000 3.017) 3.017 14.716 ( 0.000 0.000 -1.405) 1.405 14.907 ( 0.000 0.000 2.128) 2.128 14.955 ( 0.000 0.000 -2.247) 2.247 14.958 ( 0.000 0.000 3.038) 3.038 15.019 ( 0.000 0.000 -2.525) 2.525 ======================= Grid point 51 (20/27) ======================= q-point: ( 0.20 0.00 0.40) 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( -3.357 0.000 3.231) 4.659 0.457 ( -5.712 0.000 -4.089) 7.024 0.788 ( 9.004 0.000 14.571) 17.129 1.000 ( 6.974 0.000 10.544) 12.642 1.064 ( 9.493 0.000 -9.895) 13.712 1.134 ( -1.010 0.000 0.389) 1.083 1.226 ( 0.529 0.000 -0.396) 0.661 1.304 ( 6.597 0.000 8.859) 11.046 1.313 ( 6.294 0.000 -10.018) 11.831 1.391 ( -2.544 0.000 -1.909) 3.181 1.481 ( -1.376 0.000 4.190) 4.410 1.552 ( -2.358 0.000 -2.087) 3.149 1.555 ( 1.216 0.000 4.653) 4.809 1.630 ( 0.306 0.000 1.935) 1.959 1.690 ( 1.790 0.000 -2.054) 2.725 1.701 ( 1.879 0.000 0.445) 1.931 1.735 ( -1.516 0.000 3.617) 3.922 1.764 ( 0.665 0.000 -0.081) 0.670 1.805 ( -0.150 0.000 -3.092) 3.095 1.833 ( 3.147 0.000 -4.524) 5.511 1.931 ( -2.193 0.000 0.084) 2.195 1.955 ( 2.647 0.000 3.073) 4.055 1.973 ( 2.264 0.000 0.301) 2.284 1.975 ( -0.553 0.000 -4.143) 4.180 2.051 ( -2.522 0.000 1.891) 3.152 2.056 ( 1.872 0.000 -1.681) 2.516 2.092 ( -0.111 0.000 -0.895) 0.902 2.094 ( 3.812 0.000 -1.188) 3.993 2.158 ( 0.545 0.000 1.240) 1.354 2.207 ( 4.236 0.000 -2.471) 4.904 2.226 ( 2.958 0.000 4.215) 5.150 2.289 ( 0.009 0.000 0.869) 0.869 2.392 ( 0.026 0.000 2.747) 2.747 2.430 ( 0.084 0.000 0.286) 0.298 2.465 ( 0.882 0.000 3.903) 4.002 2.506 ( -1.568 0.000 0.775) 1.749 2.532 ( -2.106 0.000 1.190) 2.419 2.573 ( -0.674 0.000 -2.210) 2.311 2.648 ( -5.933 0.000 4.677) 7.555 2.755 ( -5.217 0.000 -4.036) 6.596 2.820 ( -4.499 0.000 1.250) 4.669 2.886 ( -2.601 0.000 -3.259) 4.169 2.941 ( -1.643 0.000 2.385) 2.897 2.977 ( -4.440 0.000 -0.607) 4.481 2.977 ( 2.269 0.000 1.490) 2.714 3.021 ( 1.195 0.000 -2.506) 2.776 3.067 ( 1.425 0.000 -0.038) 1.425 3.087 ( 2.428 0.000 -0.761) 2.544 3.120 ( -2.030 0.000 6.364) 6.680 3.170 ( -1.359 0.000 0.749) 1.552 3.181 ( -0.843 0.000 -0.156) 0.857 3.258 ( -5.733 0.000 -5.179) 7.726 3.423 ( 3.180 0.000 3.853) 4.996 3.505 ( 3.047 0.000 -3.633) 4.742 3.557 ( 2.571 0.000 0.484) 2.616 3.582 ( 3.037 0.000 -1.300) 3.303 3.668 ( -2.261 0.000 2.814) 3.610 3.697 ( 0.402 0.000 1.767) 1.812 3.731 ( -2.170 0.000 -2.921) 3.639 3.776 ( 1.975 0.000 -6.004) 6.321 5.156 ( 0.469 0.000 0.303) 0.559 5.164 ( 0.366 0.000 -0.449) 0.579 5.194 ( -0.385 0.000 0.492) 0.625 5.208 ( -0.670 0.000 -0.733) 0.993 5.308 ( 0.798 0.000 0.707) 1.066 5.323 ( 0.952 0.000 -0.642) 1.148 5.390 ( -0.876 0.000 1.014) 1.340 5.413 ( -0.940 0.000 -1.071) 1.425 5.782 ( 0.615 0.000 0.257) 0.667 5.797 ( 0.022 0.000 -0.642) 0.643 5.834 ( -1.265 0.000 0.786) 1.489 5.876 ( -1.336 0.000 -2.547) 2.876 5.966 ( 0.747 0.000 0.881) 1.155 5.979 ( 0.721 0.000 -0.159) 0.738 6.011 ( -0.038 0.000 -0.451) 0.452 6.012 ( -0.353 0.000 -0.660) 0.749 6.021 ( 0.394 0.000 1.341) 1.398 6.049 ( -0.058 0.000 -1.142) 1.143 6.102 ( -0.207 0.000 0.876) 0.900 6.123 ( -0.542 0.000 -0.939) 1.084 12.379 ( -0.014 0.000 0.184) 0.184 12.384 ( 0.087 0.000 -0.243) 0.258 12.396 ( 0.103 0.000 0.249) 0.270 12.399 ( 0.020 0.000 -0.056) 0.059 14.274 ( -0.029 0.000 -0.229) 0.231 14.298 ( -0.534 0.000 -2.238) 2.301 14.380 ( -2.280 0.000 1.623) 2.798 14.421 ( -3.366 0.000 -1.976) 3.903 14.519 ( 0.442 0.000 0.817) 0.929 14.536 ( 0.120 0.000 -0.719) 0.729 14.661 ( -0.326 0.000 2.886) 2.905 14.692 ( -1.404 0.000 0.065) 1.405 14.908 ( 0.105 0.000 1.677) 1.681 14.946 ( -0.715 0.000 -1.866) 1.999 14.993 ( 2.672 0.000 2.706) 3.803 15.050 ( 1.743 0.000 -2.405) 2.970 ======================= Grid point 52 (21/27) ======================= q-point: ( 0.40 0.00 0.40) 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( -0.532 0.000 -1.510) 1.601 0.358 ( -3.016 0.000 -3.823) 4.869 0.998 ( 10.325 0.000 11.954) 15.796 1.090 ( 1.367 0.000 3.264) 3.539 1.112 ( -1.018 0.000 0.840) 1.320 1.205 ( -5.613 0.000 5.301) 7.720 1.271 ( 3.373 0.000 -10.321) 10.858 1.304 ( 6.495 0.000 4.935) 8.157 1.380 ( -3.346 0.000 -8.108) 8.771 1.424 ( -2.108 0.000 -0.651) 2.206 1.471 ( 2.801 0.000 -1.661) 3.257 1.498 ( 0.030 0.000 -0.877) 0.878 1.659 ( 7.304 0.000 3.373) 8.045 1.682 ( 4.088 0.000 0.052) 4.089 1.684 ( -1.909 0.000 2.819) 3.405 1.725 ( 0.394 0.000 1.078) 1.148 1.738 ( -5.122 0.000 -2.394) 5.654 1.756 ( -0.505 0.000 -1.254) 1.352 1.810 ( 5.120 0.000 6.176) 8.023 1.883 ( -0.179 0.000 -0.201) 0.269 1.912 ( 0.392 0.000 -1.450) 1.502 1.946 ( -2.432 0.000 -4.055) 4.728 1.995 ( 1.108 0.000 1.879) 2.182 2.006 ( 0.714 0.000 0.434) 0.835 2.043 ( 2.049 0.000 2.130) 2.956 2.084 ( -1.012 0.000 -1.202) 1.572 2.110 ( 4.032 0.000 3.505) 5.343 2.184 ( 2.497 0.000 -1.170) 2.758 2.224 ( 4.941 0.000 1.620) 5.200 2.252 ( -0.632 0.000 6.500) 6.530 2.283 ( 1.673 0.000 -3.104) 3.526 2.328 ( -6.224 0.000 6.724) 9.162 2.368 ( 7.504 0.000 -1.279) 7.612 2.423 ( -2.536 0.000 1.389) 2.891 2.453 ( -3.501 0.000 -1.067) 3.660 2.454 ( 2.238 0.000 0.511) 2.295 2.528 ( 1.282 0.000 1.721) 2.147 2.544 ( -3.000 0.000 -3.873) 4.900 2.554 ( -1.055 0.000 -0.722) 1.278 2.598 ( -8.607 0.000 -7.244) 11.250 2.741 ( -0.593 0.000 4.603) 4.641 2.824 ( -7.014 0.000 3.613) 7.890 2.861 ( 0.663 0.000 -5.066) 5.110 2.905 ( -2.701 0.000 -2.411) 3.621 3.031 ( 2.372 0.000 0.900) 2.537 3.052 ( 0.892 0.000 -0.999) 1.340 3.078 ( 0.044 0.000 2.891) 2.892 3.084 ( -0.541 0.000 4.422) 4.455 3.142 ( -0.695 0.000 1.274) 1.451 3.155 ( 2.267 0.000 -1.902) 2.959 3.156 ( -1.397 0.000 0.037) 1.397 3.192 ( -1.464 0.000 -3.685) 3.965 3.508 ( 4.439 0.000 3.401) 5.592 3.583 ( 3.759 0.000 -3.324) 5.018 3.600 ( -3.685 0.000 2.891) 4.684 3.617 ( 2.974 0.000 1.397) 3.286 3.663 ( 2.758 0.000 -2.125) 3.482 3.668 ( -3.628 0.000 -3.088) 4.764 3.682 ( -0.057 0.000 1.618) 1.619 3.763 ( -3.121 0.000 -5.160) 6.030 5.169 ( 0.748 0.000 0.219) 0.779 5.174 ( 0.545 0.000 -0.202) 0.581 5.184 ( -0.534 0.000 0.261) 0.594 5.190 ( -0.897 0.000 -0.272) 0.938 5.332 ( 1.331 0.000 0.811) 1.558 5.348 ( 1.037 0.000 -0.525) 1.162 5.367 ( -0.927 0.000 0.595) 1.101 5.386 ( -1.491 0.000 -1.000) 1.795 5.787 ( 0.373 0.000 0.435) 0.573 5.802 ( -0.635 0.000 -0.773) 1.001 5.825 ( 0.950 0.000 -0.102) 0.955 5.849 ( -1.138 0.000 -1.954) 2.261 5.984 ( 0.853 0.000 0.499) 0.989 5.991 ( 0.499 0.000 0.030) 0.500 6.001 ( -0.648 0.000 -0.137) 0.663 6.004 ( -0.583 0.000 -0.149) 0.602 6.032 ( 0.585 0.000 0.969) 1.132 6.044 ( -0.456 0.000 0.043) 0.458 6.101 ( 0.197 0.000 -0.086) 0.215 6.110 ( -0.584 0.000 -0.732) 0.936 12.382 ( 0.246 0.000 0.115) 0.271 12.385 ( -0.023 0.000 -0.176) 0.178 12.397 ( 0.038 0.000 0.151) 0.155 12.398 ( -0.081 0.000 0.027) 0.085 14.275 ( 0.162 0.000 -1.064) 1.076 14.284 ( -0.673 0.000 -1.661) 1.792 14.340 ( -0.914 0.000 -0.506) 1.045 14.354 ( -2.224 0.000 -1.644) 2.766 14.530 ( 0.476 0.000 0.428) 0.640 14.537 ( -0.131 0.000 -0.183) 0.225 14.662 ( 0.329 0.000 2.264) 2.288 14.671 ( -0.595 0.000 1.388) 1.510 14.913 ( 0.490 0.000 0.516) 0.712 14.928 ( -0.861 0.000 -0.840) 1.203 15.045 ( 1.878 0.000 1.304) 2.286 15.068 ( -0.146 0.000 -0.691) 0.706 ======================= Grid point 55 (22/27) ======================= q-point: ( 0.00 0.20 0.40) 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 0.000 0.706 3.734) 3.800 0.495 ( 0.000 6.465 3.438) 7.322 0.803 ( 0.000 -4.791 11.318) 12.290 0.847 ( 0.000 12.327 4.369) 13.078 0.984 ( 0.000 3.036 -5.695) 6.454 1.079 ( 0.000 -7.637 -10.316) 12.835 1.236 ( 0.000 0.471 -0.310) 0.564 1.257 ( 0.000 2.561 0.079) 2.562 1.363 ( 0.000 -4.729 -0.065) 4.729 1.376 ( 0.000 8.947 4.786) 10.146 1.453 ( 0.000 -1.651 3.133) 3.541 1.471 ( 0.000 -0.394 4.275) 4.293 1.537 ( 0.000 -1.440 6.561) 6.717 1.645 ( 0.000 -6.434 -2.860) 7.041 1.671 ( 0.000 -7.350 -1.087) 7.430 1.697 ( 0.000 -0.417 2.207) 2.246 1.727 ( 0.000 2.295 0.747) 2.413 1.755 ( 0.000 0.073 -1.867) 1.869 1.766 ( 0.000 3.142 -3.447) 4.664 1.849 ( 0.000 3.951 -10.576) 11.290 1.952 ( 0.000 1.410 1.496) 2.056 1.971 ( 0.000 4.629 0.584) 4.666 1.993 ( 0.000 1.598 -0.463) 1.664 2.004 ( 0.000 3.425 0.787) 3.515 2.052 ( 0.000 2.094 -0.267) 2.111 2.064 ( 0.000 -0.537 -1.146) 1.265 2.090 ( 0.000 2.289 1.747) 2.880 2.127 ( 0.000 0.946 -1.648) 1.900 2.170 ( 0.000 2.225 4.955) 5.432 2.207 ( 0.000 3.273 0.064) 3.274 2.258 ( 0.000 6.935 0.557) 6.957 2.260 ( 0.000 -2.680 2.836) 3.902 2.385 ( 0.000 -3.136 1.908) 3.671 2.391 ( 0.000 -0.710 0.859) 1.115 2.415 ( 0.000 -3.755 3.916) 5.425 2.467 ( 0.000 -4.789 0.580) 4.824 2.541 ( 0.000 -2.831 -2.914) 4.062 2.543 ( 0.000 -1.363 -2.235) 2.618 2.688 ( 0.000 -4.166 4.681) 6.266 2.784 ( 0.000 -6.323 -3.298) 7.132 2.863 ( 0.000 1.862 1.531) 2.411 2.883 ( 0.000 -2.982 -0.304) 2.997 2.929 ( 0.000 -0.720 2.091) 2.212 2.973 ( 0.000 -0.904 -1.449) 1.708 2.974 ( 0.000 0.285 1.036) 1.075 3.014 ( 0.000 0.408 -3.025) 3.052 3.085 ( 0.000 1.907 1.083) 2.194 3.097 ( 0.000 3.598 -0.779) 3.681 3.102 ( 0.000 -4.574 5.766) 7.360 3.187 ( 0.000 -0.616 0.981) 1.158 3.219 ( 0.000 1.038 -0.586) 1.192 3.237 ( 0.000 -10.547 -1.886) 10.714 3.450 ( 0.000 4.850 1.479) 5.070 3.492 ( 0.000 2.270 -2.483) 3.364 3.547 ( 0.000 2.266 -0.068) 2.267 3.568 ( 0.000 4.114 -1.553) 4.397 3.674 ( 0.000 -0.022 1.840) 1.840 3.706 ( 0.000 -0.476 0.176) 0.508 3.746 ( 0.000 -1.265 -1.430) 1.909 3.764 ( 0.000 2.026 -5.205) 5.585 5.147 ( 0.000 -0.260 0.279) 0.381 5.155 ( 0.000 -0.267 -0.488) 0.557 5.188 ( 0.000 -1.042 0.466) 1.142 5.205 ( 0.000 -1.007 -1.056) 1.459 5.317 ( 0.000 1.722 0.500) 1.793 5.327 ( 0.000 1.426 -0.401) 1.482 5.399 ( 0.000 -0.211 0.956) 0.979 5.419 ( 0.000 -0.612 -0.883) 1.074 5.770 ( 0.000 -0.227 0.529) 0.575 5.792 ( 0.000 -0.827 -0.933) 1.247 5.845 ( 0.000 -0.751 0.375) 0.840 5.879 ( 0.000 -1.413 -2.260) 2.665 5.955 ( 0.000 -0.166 0.632) 0.654 5.962 ( 0.000 -0.194 -0.137) 0.238 5.999 ( 0.000 -0.863 -0.446) 0.971 6.004 ( 0.000 -0.957 -1.003) 1.386 6.039 ( 0.000 1.897 1.149) 2.217 6.064 ( 0.000 1.240 -1.157) 1.696 6.115 ( 0.000 0.778 1.189) 1.421 6.137 ( 0.000 0.406 -0.807) 0.903 12.380 ( 0.000 -0.022 0.094) 0.097 12.382 ( 0.000 0.029 -0.076) 0.081 12.391 ( 0.000 -0.272 0.247) 0.367 12.396 ( 0.000 -0.278 -0.136) 0.309 14.286 ( 0.000 1.279 0.611) 1.418 14.321 ( 0.000 1.793 -2.573) 3.137 14.395 ( 0.000 -1.473 2.752) 3.121 14.452 ( 0.000 -1.230 -2.332) 2.636 14.524 ( 0.000 1.186 1.420) 1.850 14.544 ( 0.000 0.968 -0.613) 1.146 14.675 ( 0.000 0.230 2.247) 2.259 14.707 ( 0.000 -1.016 -0.676) 1.220 14.895 ( 0.000 -0.812 1.760) 1.938 14.917 ( 0.000 -1.899 0.563) 1.981 14.996 ( 0.000 2.043 0.075) 2.044 15.034 ( 0.000 1.043 -2.692) 2.887 ======================= Grid point 56 (23/27) ======================= q-point: ( 0.20 0.20 0.40) 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( -1.009 8.296 1.717) 8.532 0.502 ( -0.519 5.950 -1.322) 6.117 0.892 ( 4.785 8.222 8.708) 12.897 0.904 ( 8.526 -5.741 10.247) 14.514 1.058 ( 4.846 0.458 -5.370) 7.248 1.107 ( 1.283 -5.000 -4.325) 6.735 1.237 ( 2.027 -2.541 -2.540) 4.125 1.294 ( 2.842 3.793 -5.056) 6.930 1.354 ( 0.896 1.281 1.383) 2.087 1.377 ( -0.561 -1.238 -1.669) 2.152 1.514 ( 2.973 2.380 4.068) 5.572 1.528 ( -0.605 -1.889 2.583) 3.256 1.577 ( 3.227 0.647 6.780) 7.536 1.598 ( 1.548 -5.943 3.354) 6.998 1.640 ( -0.864 -2.088 -1.315) 2.614 1.727 ( -1.010 -1.455 -2.601) 3.146 1.737 ( 0.619 2.708 0.515) 2.825 1.763 ( 0.661 1.670 -2.084) 2.751 1.790 ( 3.655 -0.429 0.802) 3.767 1.853 ( -3.382 2.147 -0.907) 4.107 1.910 ( -3.412 -0.341 0.109) 3.431 1.941 ( 0.484 -0.492 -1.742) 1.873 1.975 ( 0.480 -0.191 -0.017) 0.517 1.991 ( 0.724 3.055 -2.268) 3.873 2.028 ( -1.943 -0.521 -0.468) 2.065 2.058 ( 1.619 0.857 -3.596) 4.036 2.126 ( 1.409 1.302 3.293) 3.811 2.162 ( 1.103 0.931 2.238) 2.663 2.199 ( 0.257 4.531 1.140) 4.679 2.220 ( 2.398 2.476 -0.167) 3.451 2.281 ( 0.898 3.288 1.362) 3.670 2.311 ( 5.480 4.582 0.720) 7.180 2.355 ( -2.098 -3.989 3.003) 5.416 2.402 ( 1.479 -2.526 0.373) 2.951 2.442 ( -0.676 -3.174 1.642) 3.637 2.463 ( 1.344 -2.438 1.420) 3.126 2.509 ( -2.045 -1.412 -1.169) 2.746 2.555 ( 0.776 -1.304 -2.471) 2.900 2.665 ( -2.562 0.876 5.434) 6.072 2.774 ( -1.225 -1.601 -3.094) 3.693 2.818 ( -3.364 0.977 2.386) 4.239 2.877 ( -1.284 -1.052 -1.826) 2.467 2.925 ( -0.866 -1.694 0.722) 2.035 2.947 ( -3.109 -1.335 -0.907) 3.503 2.976 ( 1.299 -1.359 1.806) 2.607 3.018 ( -0.377 -0.701 -2.388) 2.517 3.069 ( -1.246 -2.227 2.635) 3.668 3.077 ( -0.250 0.595 1.688) 1.807 3.102 ( 0.055 2.305 -0.061) 2.307 3.160 ( -2.482 -3.909 -0.309) 4.641 3.183 ( -0.569 -0.221 1.184) 1.332 3.233 ( -1.101 -0.552 -3.648) 3.850 3.442 ( 0.621 2.219 2.240) 3.213 3.491 ( 0.452 -0.002 -2.200) 2.246 3.601 ( 3.063 3.116 -0.370) 4.385 3.612 ( 3.091 2.885 -0.647) 4.277 3.668 ( -1.720 -2.323 1.494) 3.254 3.703 ( -1.667 2.194 1.050) 2.948 3.737 ( -0.400 -0.023 -1.927) 1.968 3.750 ( -0.180 -2.475 -5.211) 5.772 5.151 ( 0.355 -0.445 0.228) 0.613 5.157 ( 0.166 -0.468 -0.355) 0.611 5.182 ( -0.492 -1.140 0.471) 1.328 5.197 ( -0.719 -1.049 -0.880) 1.547 5.325 ( 0.712 1.589 0.530) 1.820 5.336 ( 0.804 1.235 -0.475) 1.548 5.391 ( -0.704 -0.032 0.855) 1.108 5.410 ( -0.827 -0.474 -0.838) 1.269 5.780 ( 0.630 -0.241 0.313) 0.743 5.792 ( 0.314 -0.501 -0.335) 0.680 5.831 ( -0.874 -0.119 0.143) 0.894 5.866 ( -1.009 -0.993 -2.371) 2.761 5.957 ( 0.373 -0.631 0.769) 1.063 5.969 ( 0.322 -0.724 -0.116) 0.801 5.995 ( -0.400 -1.193 -0.521) 1.362 5.998 ( -0.526 -1.094 -0.775) 1.441 6.046 ( 0.646 2.097 1.108) 2.459 6.069 ( 0.382 1.623 -0.964) 1.926 6.116 ( 0.069 1.083 0.845) 1.376 6.133 ( -0.300 0.719 -0.646) 1.012 12.379 ( 0.023 0.068 0.173) 0.187 12.384 ( 0.105 0.032 -0.226) 0.252 12.393 ( 0.098 -0.284 0.237) 0.383 12.396 ( 0.024 -0.270 -0.084) 0.284 14.283 ( -0.235 0.979 0.047) 1.008 14.312 ( -0.816 1.423 -2.395) 2.902 14.369 ( -2.025 -1.134 1.599) 2.818 14.412 ( -3.183 -0.924 -2.212) 3.985 14.530 ( 0.486 1.119 1.222) 1.727 14.547 ( 0.185 1.008 -0.514) 1.146 14.656 ( -1.153 -0.655 2.102) 2.486 14.676 ( -1.919 -1.412 0.172) 2.388 14.913 ( 1.252 0.530 1.688) 2.167 14.944 ( 1.507 -0.412 -0.692) 1.709 15.003 ( 0.922 1.125 1.504) 2.092 15.051 ( 0.996 0.013 -2.378) 2.578 ======================= Grid point 57 (24/27) ======================= q-point: ( 0.40 0.20 0.40) 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 0.042 11.798 -1.930) 11.955 0.477 ( -1.210 11.438 -3.259) 11.954 1.021 ( 5.277 0.941 5.961) 8.017 1.054 ( 1.914 -4.569 2.689) 5.636 1.126 ( 3.053 2.249 4.970) 6.251 1.176 ( 8.095 -4.806 1.741) 9.574 1.258 ( -5.021 2.894 3.934) 7.004 1.358 ( -0.412 2.657 -5.609) 6.220 1.367 ( 1.898 -5.282 -2.030) 5.969 1.391 ( 0.117 0.163 -4.638) 4.642 1.442 ( -0.700 -1.621 -0.458) 1.825 1.494 ( -2.124 -0.712 -1.627) 2.768 1.648 ( 0.300 -2.749 -0.579) 2.825 1.661 ( 3.260 -2.744 0.442) 4.284 1.674 ( -2.074 0.186 1.223) 2.415 1.700 ( 2.776 0.556 0.370) 2.855 1.737 ( -1.346 -0.682 1.239) 1.952 1.756 ( -2.132 -1.205 -0.452) 2.491 1.785 ( 0.260 -1.635 0.394) 1.702 1.811 ( -1.031 -1.220 -1.160) 1.974 1.954 ( 3.454 0.291 2.682) 4.383 1.970 ( 1.757 -1.696 0.682) 2.535 1.983 ( 0.899 -1.309 -0.605) 1.699 1.992 ( 0.103 1.699 -1.180) 2.071 2.039 ( 3.210 -0.277 2.723) 4.219 2.109 ( 0.311 2.620 -1.320) 2.950 2.163 ( 1.949 -0.708 -0.655) 2.175 2.168 ( 0.785 -3.471 1.063) 3.714 2.206 ( 0.315 3.975 2.157) 4.534 2.241 ( -3.532 -0.863 2.076) 4.187 2.283 ( 2.224 -0.219 1.107) 2.494 2.315 ( -0.831 0.309 2.028) 2.214 2.384 ( -1.658 -2.397 1.238) 3.167 2.415 ( -1.503 2.569 5.452) 6.212 2.474 ( 4.261 2.845 -0.095) 5.124 2.497 ( 4.896 4.796 -1.599) 7.037 2.523 ( 2.060 0.370 0.927) 2.289 2.561 ( -0.300 1.765 -0.536) 1.869 2.599 ( -2.240 4.491 -0.570) 5.051 2.694 ( -6.273 6.804 -5.013) 10.525 2.759 ( -0.894 1.475 3.791) 4.165 2.826 ( -5.886 0.376 2.503) 6.407 2.855 ( -0.018 -0.418 -4.055) 4.077 2.889 ( -2.517 -1.372 -2.119) 3.564 3.007 ( 1.660 -3.783 2.226) 4.693 3.031 ( 0.623 -3.975 1.766) 4.393 3.070 ( 0.500 1.159 -0.487) 1.353 3.088 ( -0.892 2.086 0.444) 2.311 3.105 ( 2.609 -2.509 -0.260) 3.629 3.149 ( 0.954 -2.048 -1.296) 2.605 3.160 ( -1.324 0.045 1.022) 1.673 3.196 ( -2.331 0.172 -3.257) 4.009 3.490 ( 3.892 -1.470 1.690) 4.491 3.525 ( 2.736 -3.300 -1.420) 4.516 3.594 ( -4.815 -1.200 0.365) 4.975 3.601 ( -3.852 -4.080 0.134) 5.613 3.674 ( 2.575 2.997 0.047) 3.951 3.691 ( 2.234 2.430 -1.060) 3.467 3.723 ( -1.001 1.752 -0.663) 2.124 3.744 ( -1.236 -1.291 -2.594) 3.150 5.161 ( 0.570 -0.868 0.025) 1.039 5.162 ( 0.273 -0.906 -0.052) 0.948 5.171 ( -0.407 -1.160 0.294) 1.264 5.179 ( -0.862 -1.013 -0.418) 1.394 5.345 ( 1.112 1.202 0.591) 1.741 5.358 ( 1.024 0.818 -0.478) 1.395 5.372 ( -0.877 0.423 0.553) 1.119 5.387 ( -1.218 0.007 -0.751) 1.431 5.789 ( 0.606 0.231 0.331) 0.728 5.804 ( -0.309 0.234 -0.953) 1.029 5.822 ( 0.688 -0.318 -0.003) 0.758 5.844 ( -1.026 -0.561 -1.771) 2.122 5.968 ( 0.605 -1.207 0.303) 1.384 5.975 ( 0.319 -1.181 0.007) 1.223 5.983 ( -0.689 -1.422 -0.345) 1.617 5.985 ( -0.601 -1.278 -0.305) 1.445 6.062 ( 0.765 2.408 0.862) 2.669 6.073 ( -0.151 2.314 -0.059) 2.319 6.117 ( 0.132 1.194 0.178) 1.215 6.125 ( -0.475 1.109 -0.374) 1.263 12.382 ( 0.224 0.065 0.118) 0.261 12.386 ( -0.021 0.037 -0.150) 0.156 12.394 ( 0.048 -0.272 0.137) 0.309 12.396 ( -0.081 -0.254 -0.001) 0.267 14.281 ( 0.127 0.653 -1.015) 1.214 14.291 ( -0.863 0.828 -1.781) 2.145 14.334 ( -0.782 -0.650 -0.505) 1.136 14.348 ( -2.165 -0.570 -1.702) 2.812 14.542 ( 0.547 1.143 0.665) 1.431 14.549 ( -0.090 1.157 -0.061) 1.162 14.640 ( -0.240 -1.925 1.661) 2.554 14.646 ( -0.816 -2.157 1.086) 2.549 14.938 ( 1.012 2.171 0.808) 2.528 14.954 ( -0.368 2.250 -0.653) 2.372 15.036 ( 1.616 -0.924 1.366) 2.309 15.058 ( -0.380 -0.936 -0.671) 1.213 ======================= Grid point 60 (25/27) ======================= q-point: ( 0.00 0.40 0.40) 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 0.000 6.158 2.150) 6.523 0.609 ( 0.000 3.765 1.268) 3.973 0.785 ( 0.000 3.191 2.300) 3.933 0.897 ( 0.000 -7.745 -4.213) 8.816 1.029 ( 0.000 1.623 2.448) 2.937 1.049 ( 0.000 2.851 0.776) 2.955 1.209 ( 0.000 0.248 -2.265) 2.279 1.246 ( 0.000 -2.462 -3.630) 4.386 1.308 ( 0.000 0.229 1.978) 1.992 1.386 ( 0.000 0.561 -3.984) 4.023 1.433 ( 0.000 -7.028 0.136) 7.029 1.481 ( 0.000 -3.673 -0.973) 3.800 1.557 ( 0.000 1.647 -0.531) 1.730 1.586 ( 0.000 0.958 -0.705) 1.190 1.662 ( 0.000 4.376 10.079) 10.988 1.679 ( 0.000 -1.321 3.273) 3.530 1.733 ( 0.000 5.453 3.921) 6.717 1.793 ( 0.000 0.227 -1.515) 1.532 1.793 ( 0.000 2.365 -0.440) 2.405 1.904 ( 0.000 -3.447 1.136) 3.630 1.979 ( 0.000 1.846 1.261) 2.235 1.993 ( 0.000 1.370 -6.159) 6.310 2.014 ( 0.000 -0.530 1.114) 1.233 2.042 ( 0.000 -1.670 -2.228) 2.785 2.080 ( 0.000 3.779 1.748) 4.164 2.107 ( 0.000 3.603 -1.083) 3.762 2.142 ( 0.000 -1.764 0.858) 1.962 2.149 ( 0.000 2.248 0.230) 2.260 2.191 ( 0.000 0.665 3.478) 3.541 2.241 ( 0.000 -0.179 4.931) 4.934 2.259 ( 0.000 2.603 -1.522) 3.015 2.333 ( 0.000 -2.855 -1.955) 3.460 2.343 ( 0.000 -0.633 1.407) 1.543 2.368 ( 0.000 -1.776 -0.616) 1.880 2.372 ( 0.000 2.694 2.642) 3.774 2.422 ( 0.000 3.129 -1.568) 3.500 2.498 ( 0.000 -2.331 -0.900) 2.499 2.522 ( 0.000 -1.436 -3.421) 3.711 2.589 ( 0.000 -3.701 2.538) 4.488 2.641 ( 0.000 -7.697 -0.980) 7.759 2.865 ( 0.000 1.476 3.426) 3.731 2.912 ( 0.000 -0.060 5.119) 5.120 2.927 ( 0.000 2.486 -0.347) 2.510 2.961 ( 0.000 -0.500 -0.255) 0.561 2.973 ( 0.000 -0.711 0.859) 1.115 3.014 ( 0.000 -0.291 -2.206) 2.225 3.016 ( 0.000 -1.461 0.653) 1.600 3.055 ( 0.000 -8.426 -0.167) 8.428 3.130 ( 0.000 1.633 0.124) 1.638 3.146 ( 0.000 0.555 -1.176) 1.300 3.182 ( 0.000 1.190 2.078) 2.395 3.214 ( 0.000 -1.339 -0.396) 1.396 3.528 ( 0.000 2.565 -1.086) 2.786 3.534 ( 0.000 1.606 -1.795) 2.409 3.612 ( 0.000 4.721 1.883) 5.083 3.650 ( 0.000 2.862 0.297) 2.877 3.684 ( 0.000 -1.541 0.184) 1.552 3.688 ( 0.000 2.737 -2.306) 3.579 3.700 ( 0.000 -3.565 0.536) 3.605 3.758 ( 0.000 -2.786 -5.371) 6.051 5.147 ( 0.000 0.437 0.318) 0.540 5.157 ( 0.000 0.121 -0.204) 0.237 5.169 ( 0.000 -0.502 -0.244) 0.558 5.183 ( 0.000 -1.283 -1.168) 1.735 5.354 ( 0.000 1.886 0.136) 1.891 5.356 ( 0.000 1.446 -0.089) 1.449 5.390 ( 0.000 -0.673 0.575) 0.885 5.399 ( 0.000 -1.463 -0.261) 1.486 5.768 ( 0.000 0.097 0.374) 0.386 5.775 ( 0.000 -0.745 0.050) 0.746 5.840 ( 0.000 0.263 -1.069) 1.101 5.853 ( 0.000 -1.168 -1.925) 2.252 5.955 ( 0.000 0.168 0.417) 0.449 5.959 ( 0.000 -0.190 0.026) 0.191 5.986 ( 0.000 -0.354 -0.763) 0.841 5.989 ( 0.000 -0.584 -1.014) 1.170 6.073 ( 0.000 1.533 0.488) 1.609 6.083 ( 0.000 0.520 -0.369) 0.638 6.126 ( 0.000 0.461 0.797) 0.920 6.135 ( 0.000 -0.491 -0.037) 0.493 12.381 ( 0.000 0.156 0.135) 0.206 12.384 ( 0.000 0.206 -0.126) 0.242 12.386 ( 0.000 -0.310 0.205) 0.371 12.390 ( 0.000 -0.349 -0.143) 0.377 14.318 ( 0.000 2.124 1.374) 2.530 14.360 ( 0.000 -2.233 2.234) 3.159 14.365 ( 0.000 2.832 -2.874) 4.035 14.417 ( 0.000 -2.565 -2.916) 3.884 14.553 ( 0.000 1.538 1.251) 1.983 14.562 ( 0.000 0.598 0.350) 0.693 14.671 ( 0.000 -0.263 1.403) 1.427 14.682 ( 0.000 -1.374 0.393) 1.430 14.887 ( 0.000 -0.073 1.322) 1.324 14.892 ( 0.000 -0.736 1.096) 1.320 15.029 ( 0.000 1.379 -0.973) 1.687 15.043 ( 0.000 -0.154 -2.182) 2.187 ======================= Grid point 61 (26/27) ======================= q-point: ( 0.20 0.40 0.40) 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 2.935 6.719 0.753) 7.371 0.643 ( 3.841 6.006 0.071) 7.130 0.820 ( 3.300 -0.213 3.517) 4.827 0.940 ( 2.944 -9.872 -5.551) 11.702 1.058 ( 2.909 5.844 4.099) 7.709 1.117 ( 4.900 3.362 0.314) 5.951 1.204 ( 0.205 0.166 0.258) 0.369 1.298 ( 2.520 -3.355 -4.607) 6.231 1.342 ( 1.908 -1.049 1.228) 2.499 1.405 ( 0.342 -1.016 0.558) 1.209 1.445 ( 3.762 -2.148 0.994) 4.444 1.498 ( 0.950 -1.731 -1.466) 2.460 1.522 ( -4.519 1.445 0.954) 4.839 1.568 ( 2.613 -4.134 -5.282) 7.198 1.651 ( -0.477 1.695 4.579) 4.905 1.690 ( -1.391 -2.664 1.267) 3.262 1.773 ( 0.239 1.980 0.182) 2.003 1.789 ( -0.569 0.133 -1.462) 1.575 1.834 ( 6.040 4.641 4.895) 9.054 1.886 ( -1.833 0.263 1.002) 2.105 1.940 ( -4.815 1.498 -1.269) 5.200 1.956 ( -3.933 2.306 -0.546) 4.592 1.965 ( -0.775 -1.289 1.238) 1.948 2.002 ( -2.859 -2.066 -0.716) 3.600 2.069 ( -0.773 6.139 -0.379) 6.199 2.108 ( 2.037 2.942 -2.095) 4.146 2.139 ( -0.675 -0.563 1.323) 1.588 2.162 ( -0.752 -0.066 -0.197) 0.780 2.225 ( 2.509 -0.589 3.406) 4.271 2.260 ( 0.128 0.210 1.633) 1.651 2.292 ( -2.458 -1.804 0.886) 3.175 2.300 ( 1.524 -5.201 0.879) 5.491 2.348 ( 3.169 3.571 4.900) 6.841 2.386 ( 1.864 -0.652 2.528) 3.208 2.433 ( 3.290 1.277 0.737) 3.605 2.461 ( 3.317 1.631 -0.343) 3.712 2.488 ( 1.177 1.236 -2.923) 3.385 2.541 ( 2.673 -0.190 -4.943) 5.623 2.651 ( 3.537 -2.462 2.080) 4.785 2.682 ( 4.316 -5.329 -0.557) 6.880 2.850 ( -1.293 1.183 2.360) 2.939 2.876 ( -3.377 2.276 0.439) 4.095 2.893 ( -2.447 -1.529 3.275) 4.365 2.920 ( -3.422 -2.536 1.436) 4.495 2.966 ( -0.706 0.970 0.745) 1.412 3.007 ( -0.481 -2.353 0.853) 2.548 3.019 ( -0.144 0.455 -3.278) 3.313 3.054 ( 0.877 -3.944 -1.792) 4.419 3.133 ( -0.056 1.754 0.628) 1.864 3.152 ( -0.042 1.053 -1.031) 1.474 3.175 ( -0.793 0.874 1.375) 1.812 3.215 ( -0.511 -1.908 -2.171) 2.935 3.502 ( -1.841 3.775 0.420) 4.221 3.520 ( -1.481 2.306 -1.398) 3.077 3.613 ( -3.306 -2.401 0.371) 4.103 3.624 ( -1.547 -1.997 -0.798) 2.649 3.673 ( 1.994 2.945 0.247) 3.566 3.705 ( 0.812 -0.498 -1.364) 1.663 3.728 ( 0.724 -0.659 -1.003) 1.401 3.730 ( -0.706 -0.285 -1.636) 1.804 5.147 ( -0.031 0.185 0.269) 0.328 5.155 ( -0.170 -0.051 -0.091) 0.199 5.162 ( -0.521 -0.471 -0.199) 0.730 5.175 ( -0.662 -1.181 -0.997) 1.681 5.357 ( 0.312 1.537 0.165) 1.577 5.360 ( 0.357 1.120 -0.137) 1.183 5.386 ( -0.297 -0.389 0.466) 0.676 5.395 ( -0.391 -1.104 -0.263) 1.200 5.777 ( 0.753 0.046 0.268) 0.801 5.782 ( 0.747 -0.458 0.039) 0.877 5.834 ( -0.512 0.419 -0.979) 1.181 5.847 ( -0.564 -0.957 -1.839) 2.148 5.952 ( -0.120 0.048 0.502) 0.518 5.958 ( -0.136 -0.522 0.105) 0.550 5.979 ( -0.621 -0.421 -0.787) 1.087 5.981 ( -0.649 -0.615 -0.905) 1.272 6.084 ( 0.876 1.702 0.540) 1.989 6.094 ( 0.892 0.732 -0.379) 1.215 6.130 ( 0.186 0.405 0.657) 0.794 6.137 ( 0.095 -0.307 0.027) 0.323 12.382 ( 0.068 0.205 0.179) 0.280 12.386 ( 0.088 0.100 -0.117) 0.177 12.387 ( 0.105 -0.247 0.130) 0.299 12.391 ( 0.064 -0.311 -0.149) 0.350 14.308 ( -0.764 1.695 0.704) 1.988 14.341 ( -1.497 -1.443 1.274) 2.438 14.347 ( -1.474 1.883 -2.653) 3.572 14.386 ( -2.494 -1.904 -2.684) 4.129 14.556 ( 0.307 1.423 1.171) 1.868 14.565 ( 0.250 0.588 0.287) 0.701 14.640 ( -2.082 -0.625 1.225) 2.495 14.648 ( -2.263 -1.396 0.356) 2.683 14.923 ( 2.638 0.525 1.514) 3.086 14.933 ( 2.964 -0.606 0.892) 3.154 15.028 ( -0.123 1.328 -0.355) 1.380 15.046 ( 0.059 -0.582 -1.722) 1.819 ======================= Grid point 62 (27/27) ======================= q-point: ( 0.40 0.40 0.40) 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 9.55e-07 9.55e-07 9.55e-07 9.55e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 3.341 12.007 -0.147) 12.464 0.720 ( 1.633 13.456 -2.499) 13.783 0.912 ( 4.475 -8.902 3.569) 10.584 0.973 ( -0.753 -9.284 -1.431) 9.423 1.129 ( 3.946 3.510 2.095) 5.681 1.186 ( 1.934 2.309 -2.792) 4.107 1.243 ( -1.330 -6.502 0.651) 6.668 1.268 ( -2.044 -5.958 -0.864) 6.358 1.357 ( 1.275 5.055 4.782) 7.075 1.432 ( -2.622 4.136 3.718) 6.148 1.468 ( 1.839 -4.015 1.936) 4.822 1.484 ( 1.774 1.496 -2.999) 3.792 1.601 ( 5.558 1.251 -2.507) 6.224 1.634 ( 2.040 0.097 -0.378) 2.077 1.667 ( 1.369 -1.564 0.541) 2.147 1.687 ( 3.986 -4.467 -2.806) 6.612 1.739 ( -3.259 1.746 -1.983) 4.195 1.746 ( -3.051 -0.062 -1.625) 3.457 1.795 ( -5.420 2.303 -0.781) 5.940 1.807 ( -5.006 0.659 -1.486) 5.263 1.930 ( 0.571 -0.612 0.388) 0.922 1.934 ( 1.399 -0.890 0.428) 1.712 1.964 ( -0.012 -2.394 -0.366) 2.422 1.975 ( -0.378 -2.960 -0.592) 3.043 2.069 ( 1.141 2.586 2.718) 3.922 2.111 ( -2.470 -0.922 0.562) 2.695 2.118 ( -0.971 -1.804 0.874) 2.227 2.120 ( -0.946 -2.740 0.121) 2.901 2.256 ( 0.764 2.186 0.982) 2.515 2.265 ( 0.081 2.414 1.207) 2.700 2.287 ( 1.311 -0.701 0.736) 1.659 2.302 ( -0.415 -1.333 -0.096) 1.399 2.412 ( 3.392 3.761 6.656) 8.363 2.465 ( 1.383 1.597 4.556) 5.022 2.485 ( 2.285 -0.811 4.312) 4.947 2.519 ( 0.968 -1.199 1.987) 2.515 2.585 ( 5.824 5.446 -0.073) 7.974 2.641 ( 6.478 2.933 -2.219) 7.449 2.696 ( -0.779 5.095 2.792) 5.862 2.748 ( 0.614 -1.420 2.538) 2.972 2.800 ( -1.970 3.769 0.496) 4.282 2.832 ( -1.544 0.278 -1.110) 1.922 2.858 ( -1.319 -0.377 -2.284) 2.664 2.861 ( -1.385 -2.228 -1.298) 2.927 2.949 ( 0.427 -1.649 0.044) 1.704 2.986 ( -2.514 2.176 -3.682) 4.961 3.009 ( 1.792 -5.778 -0.792) 6.101 3.069 ( -0.597 -4.075 -3.374) 5.324 3.130 ( -0.156 1.737 0.094) 1.747 3.140 ( -0.607 2.042 -0.625) 2.220 3.155 ( -0.460 -0.516 0.926) 1.156 3.181 ( -2.328 -1.713 -2.011) 3.521 3.481 ( 0.478 0.978 0.393) 1.157 3.493 ( -0.211 0.056 -0.745) 0.776 3.532 ( -3.199 -2.978 0.320) 4.382 3.544 ( -4.558 -3.528 -1.147) 5.877 3.716 ( 1.723 1.668 0.386) 2.429 3.729 ( 1.050 0.963 -0.578) 1.538 3.735 ( 0.437 0.286 0.322) 0.614 3.742 ( -0.024 0.141 -0.340) 0.369 5.148 ( 0.129 -0.275 0.032) 0.305 5.151 ( -0.123 -0.190 -0.237) 0.327 5.152 ( -0.212 -0.645 0.114) 0.688 5.159 ( -0.653 -0.893 -0.506) 1.216 5.366 ( 0.557 0.895 0.196) 1.073 5.371 ( 0.598 0.424 -0.191) 0.758 5.378 ( -0.470 0.212 0.286) 0.590 5.384 ( -0.578 -0.364 -0.244) 0.725 5.796 ( 1.039 0.514 0.013) 1.160 5.805 ( 1.130 -0.313 -0.696) 1.363 5.820 ( -0.726 0.341 -0.420) 0.906 5.831 ( -0.899 -0.755 -1.295) 1.748 5.953 ( 0.288 -0.321 0.063) 0.435 5.957 ( 0.159 -0.675 -0.035) 0.695 5.964 ( -0.672 -0.481 -0.556) 0.996 5.966 ( -0.646 -0.666 -0.520) 1.064 6.104 ( 0.861 1.858 0.609) 2.136 6.112 ( 0.443 1.470 -0.041) 1.536 6.130 ( -0.070 0.075 0.518) 0.528 6.135 ( -0.331 -0.131 0.064) 0.362 12.384 ( 0.169 0.171 0.114) 0.266 12.387 ( -0.028 0.129 -0.116) 0.176 12.389 ( 0.086 -0.281 0.132) 0.322 12.391 ( -0.072 -0.257 -0.059) 0.274 14.297 ( -0.048 1.064 -0.784) 1.322 14.311 ( -1.227 1.041 -1.633) 2.292 14.318 ( -0.574 -0.856 -0.915) 1.378 14.333 ( -1.914 -1.035 -1.927) 2.907 14.566 ( 0.587 1.371 0.890) 1.736 14.571 ( 0.257 1.074 0.309) 1.146 14.605 ( -0.938 -1.507 1.055) 2.065 14.609 ( -1.199 -1.664 0.565) 2.127 14.976 ( 1.999 1.662 1.081) 2.815 14.989 ( 1.611 0.844 -0.011) 1.819 15.021 ( -0.273 -0.134 0.893) 0.944 15.037 ( -0.950 -1.263 -0.468) 1.648 =================== 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 3/12000 10.0 9.198 10.951 8.635 0.000 0.000 -0.000 3/12000 20.0 3.212 3.604 2.437 0.000 0.000 -0.000 3/12000 30.0 1.802 2.047 1.320 0.000 0.000 -0.000 3/12000 40.0 1.239 1.425 0.902 0.000 0.000 -0.000 3/12000 50.0 0.946 1.095 0.687 0.000 0.000 -0.000 3/12000 60.0 0.767 0.892 0.556 0.000 0.000 -0.000 3/12000 70.0 0.646 0.753 0.468 0.000 0.000 -0.000 3/12000 80.0 0.559 0.652 0.405 0.000 0.000 -0.000 3/12000 90.0 0.493 0.576 0.357 0.000 0.000 -0.000 3/12000 100.0 0.441 0.516 0.320 0.000 0.000 -0.000 3/12000 110.0 0.400 0.467 0.290 0.000 0.000 -0.000 3/12000 120.0 0.366 0.427 0.266 0.000 0.000 -0.000 3/12000 130.0 0.337 0.394 0.245 0.000 0.000 -0.000 3/12000 140.0 0.313 0.365 0.228 0.000 0.000 -0.000 3/12000 150.0 0.292 0.341 0.213 0.000 0.000 -0.000 3/12000 160.0 0.274 0.320 0.200 0.000 0.000 -0.000 3/12000 170.0 0.258 0.301 0.189 0.000 0.000 -0.000 3/12000 180.0 0.244 0.284 0.179 0.000 0.000 -0.000 3/12000 190.0 0.232 0.269 0.170 0.000 0.000 -0.000 3/12000 200.0 0.221 0.256 0.162 0.000 0.000 -0.000 3/12000 210.0 0.210 0.244 0.154 0.000 0.000 -0.000 3/12000 220.0 0.201 0.233 0.148 0.000 0.000 -0.000 3/12000 230.0 0.193 0.223 0.142 0.000 0.000 -0.000 3/12000 240.0 0.185 0.214 0.136 0.000 0.000 -0.000 3/12000 250.0 0.178 0.205 0.131 0.000 0.000 -0.000 3/12000 260.0 0.171 0.198 0.126 0.000 0.000 -0.000 3/12000 270.0 0.165 0.190 0.122 0.000 0.000 -0.000 3/12000 280.0 0.159 0.184 0.118 0.000 0.000 -0.000 3/12000 290.0 0.154 0.178 0.114 0.000 0.000 -0.000 3/12000 300.0 0.149 0.172 0.110 0.000 0.000 -0.000 3/12000 310.0 0.144 0.166 0.107 0.000 0.000 -0.000 3/12000 320.0 0.140 0.161 0.104 0.000 0.000 -0.000 3/12000 330.0 0.136 0.156 0.101 0.000 0.000 -0.000 3/12000 340.0 0.132 0.152 0.098 0.000 0.000 -0.000 3/12000 350.0 0.128 0.148 0.095 0.000 0.000 -0.000 3/12000 360.0 0.125 0.143 0.093 0.000 0.000 -0.000 3/12000 370.0 0.122 0.140 0.091 0.000 0.000 -0.000 3/12000 380.0 0.119 0.136 0.088 0.000 0.000 -0.000 3/12000 390.0 0.116 0.133 0.086 0.000 0.000 -0.000 3/12000 400.0 0.113 0.129 0.084 0.000 0.000 -0.000 3/12000 410.0 0.110 0.126 0.082 0.000 0.000 -0.000 3/12000 420.0 0.108 0.123 0.080 0.000 0.000 -0.000 3/12000 430.0 0.105 0.120 0.078 0.000 0.000 -0.000 3/12000 440.0 0.103 0.118 0.077 0.000 0.000 -0.000 3/12000 450.0 0.101 0.115 0.075 0.000 0.000 -0.000 3/12000 460.0 0.099 0.113 0.074 0.000 0.000 -0.000 3/12000 470.0 0.096 0.110 0.072 0.000 0.000 -0.000 3/12000 480.0 0.095 0.108 0.071 0.000 0.000 -0.000 3/12000 490.0 0.093 0.106 0.069 0.000 0.000 -0.000 3/12000 500.0 0.091 0.104 0.068 0.000 0.000 -0.000 3/12000 510.0 0.089 0.102 0.067 0.000 0.000 -0.000 3/12000 520.0 0.087 0.100 0.065 0.000 0.000 -0.000 3/12000 530.0 0.086 0.098 0.064 0.000 0.000 -0.000 3/12000 540.0 0.084 0.096 0.063 0.000 0.000 -0.000 3/12000 550.0 0.083 0.094 0.062 0.000 0.000 -0.000 3/12000 560.0 0.081 0.093 0.061 0.000 0.000 -0.000 3/12000 570.0 0.080 0.091 0.060 0.000 0.000 -0.000 3/12000 580.0 0.079 0.090 0.059 0.000 0.000 -0.000 3/12000 590.0 0.077 0.088 0.058 0.000 0.000 -0.000 3/12000 600.0 0.076 0.087 0.057 0.000 0.000 -0.000 3/12000 610.0 0.075 0.085 0.056 0.000 0.000 -0.000 3/12000 620.0 0.074 0.084 0.055 0.000 0.000 -0.000 3/12000 630.0 0.072 0.083 0.054 0.000 0.000 -0.000 3/12000 640.0 0.071 0.081 0.054 0.000 0.000 -0.000 3/12000 650.0 0.070 0.080 0.053 0.000 0.000 -0.000 3/12000 660.0 0.069 0.079 0.052 0.000 0.000 -0.000 3/12000 670.0 0.068 0.078 0.051 0.000 0.000 -0.000 3/12000 680.0 0.067 0.077 0.050 0.000 0.000 -0.000 3/12000 690.0 0.066 0.075 0.050 0.000 0.000 -0.000 3/12000 700.0 0.065 0.074 0.049 0.000 0.000 -0.000 3/12000 710.0 0.064 0.073 0.048 0.000 0.000 -0.000 3/12000 720.0 0.064 0.072 0.048 0.000 0.000 -0.000 3/12000 730.0 0.063 0.071 0.047 0.000 0.000 -0.000 3/12000 740.0 0.062 0.070 0.046 0.000 0.000 -0.000 3/12000 750.0 0.061 0.069 0.046 0.000 0.000 -0.000 3/12000 760.0 0.060 0.069 0.045 0.000 0.000 -0.000 3/12000 770.0 0.059 0.068 0.045 0.000 0.000 -0.000 3/12000 780.0 0.059 0.067 0.044 0.000 0.000 -0.000 3/12000 790.0 0.058 0.066 0.044 0.000 0.000 -0.000 3/12000 800.0 0.057 0.065 0.043 0.000 0.000 -0.000 3/12000 810.0 0.057 0.064 0.043 0.000 0.000 -0.000 3/12000 820.0 0.056 0.064 0.042 0.000 0.000 -0.000 3/12000 830.0 0.055 0.063 0.042 0.000 0.000 -0.000 3/12000 840.0 0.055 0.062 0.041 0.000 0.000 -0.000 3/12000 850.0 0.054 0.061 0.041 0.000 0.000 -0.000 3/12000 860.0 0.053 0.061 0.040 0.000 0.000 -0.000 3/12000 870.0 0.053 0.060 0.040 0.000 0.000 -0.000 3/12000 880.0 0.052 0.059 0.039 0.000 0.000 -0.000 3/12000 890.0 0.052 0.059 0.039 0.000 0.000 -0.000 3/12000 900.0 0.051 0.058 0.038 0.000 0.000 -0.000 3/12000 910.0 0.050 0.057 0.038 0.000 0.000 -0.000 3/12000 920.0 0.050 0.057 0.038 0.000 0.000 -0.000 3/12000 930.0 0.049 0.056 0.037 0.000 0.000 -0.000 3/12000 940.0 0.049 0.056 0.037 0.000 0.000 -0.000 3/12000 950.0 0.048 0.055 0.036 0.000 0.000 -0.000 3/12000 960.0 0.048 0.054 0.036 0.000 0.000 -0.000 3/12000 970.0 0.047 0.054 0.036 0.000 0.000 -0.000 3/12000 980.0 0.047 0.053 0.035 0.000 0.000 -0.000 3/12000 990.0 0.046 0.053 0.035 0.000 0.000 -0.000 3/12000 1000.0 0.046 0.052 0.035 0.000 0.000 -0.000 3/12000 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:51:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|