----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:01:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 17.978709429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.998201960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.403093119999999 Atomic positions (fractional): *1 Ga 0.42228975250244 0.25000000000000 0.60869256403087 69.723 2 Ga 0.07771024749756 0.75000000000000 0.10869256403087 69.723 3 Ga 0.92228975250244 0.25000000000000 0.89130743596913 69.723 *4 Ga 0.92152360924562 0.25000000000000 0.36004460941883 69.723 5 Ga 0.57847639075438 0.75000000000000 0.86004460941883 69.723 6 Ga 0.07847639075438 0.75000000000000 0.63995539058117 69.723 7 Ga 0.42152360924562 0.25000000000000 0.13995539058117 69.723 8 Ga 0.57771024749756 0.75000000000000 0.39130743596913 69.723 *9 Sb 0.28109657829805 0.25000000000000 0.20246439788359 121.760 *10 Sb 0.98644398508116 0.75000000000000 0.87328453882024 121.760 11 Sb 0.48644398508116 0.75000000000000 0.62671546117976 121.760 12 Sb 0.51355601491884 0.25000000000000 0.37328453882024 121.760 *13 Sb 0.78174419191766 0.25000000000000 0.95460891136841 121.760 14 Sb 0.71825580808234 0.75000000000000 0.45460891136841 121.760 15 Sb 0.21825580808234 0.75000000000000 0.04539108863159 121.760 16 Sb 0.28174419191766 0.25000000000000 0.54539108863159 121.760 17 Sb 0.21890342170195 0.75000000000000 0.70246439788360 121.760 18 Sb 0.71890342170195 0.75000000000000 0.79753560211640 121.760 19 Sb 0.78109657829805 0.25000000000000 0.29753560211641 121.760 *20 Sb 0.49605515788114 0.25000000000000 0.87510171447928 121.760 21 Sb 0.99605515788114 0.25000000000000 0.62489828552072 121.760 22 Sb 0.50394484211886 0.75000000000000 0.12489828552072 121.760 23 Sb 0.01355601491884 0.25000000000000 0.12671546117976 121.760 24 Sb 0.00394484211886 0.75000000000000 0.37510171447928 121.760 *25 Cs 0.36497855933658 0.94635021029485 0.36932840358146 132.905 26 Cs 0.13502144066342 0.05364978970516 0.86932840358146 132.905 27 Cs 0.63502144066342 0.44635021029485 0.63067159641854 132.905 28 Cs 0.86497855933658 0.55364978970515 0.13067159641854 132.905 29 Cs 0.63502144066342 0.05364978970516 0.63067159641854 132.905 30 Cs 0.86497855933658 0.94635021029485 0.13067159641854 132.905 31 Cs 0.36497855933658 0.55364978970515 0.36932840358146 132.905 32 Cs 0.13502144066342 0.44635021029485 0.86932840358146 132.905 *33 Cs 0.37066992365426 0.96594338162263 0.87766365799875 132.905 34 Cs 0.12933007634574 0.03405661837737 0.37766365799875 132.905 35 Cs 0.62933007634574 0.46594338162263 0.12233634200125 132.905 36 Cs 0.87066992365426 0.53405661837737 0.62233634200125 132.905 37 Cs 0.62933007634574 0.03405661837737 0.12233634200125 132.905 38 Cs 0.87066992365426 0.96594338162263 0.62233634200125 132.905 39 Cs 0.37066992365426 0.53405661837737 0.87766365799875 132.905 40 Cs 0.12933007634574 0.46594338162263 0.37766365799875 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 17.978709429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.998201960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.403093119999999 Atomic positions (fractional): *1 Ga 0.42228975250244 0.25000000000000 0.60869256403087 69.723 > 1 2 Ga 0.07771024749756 0.75000000000000 0.10869256403087 69.723 > 2 3 Ga 0.92228975250244 0.25000000000000 0.89130743596913 69.723 > 3 *4 Ga 0.92152360924562 0.25000000000000 0.36004460941883 69.723 > 4 5 Ga 0.57847639075438 0.75000000000000 0.86004460941883 69.723 > 5 6 Ga 0.07847639075438 0.75000000000000 0.63995539058117 69.723 > 6 7 Ga 0.42152360924562 0.25000000000000 0.13995539058117 69.723 > 7 8 Ga 0.57771024749756 0.75000000000000 0.39130743596913 69.723 > 8 *9 Sb 0.28109657829805 0.25000000000000 0.20246439788359 121.760 > 9 *10 Sb 0.98644398508116 0.75000000000000 0.87328453882024 121.760 > 10 11 Sb 0.48644398508116 0.75000000000000 0.62671546117976 121.760 > 11 12 Sb 0.51355601491884 0.25000000000000 0.37328453882024 121.760 > 12 *13 Sb 0.78174419191766 0.25000000000000 0.95460891136841 121.760 > 13 14 Sb 0.71825580808234 0.75000000000000 0.45460891136841 121.760 > 14 15 Sb 0.21825580808234 0.75000000000000 0.04539108863159 121.760 > 15 16 Sb 0.28174419191766 0.25000000000000 0.54539108863159 121.760 > 16 17 Sb 0.21890342170195 0.75000000000000 0.70246439788360 121.760 > 17 18 Sb 0.71890342170195 0.75000000000000 0.79753560211640 121.760 > 18 19 Sb 0.78109657829805 0.25000000000000 0.29753560211641 121.760 > 19 *20 Sb 0.49605515788114 0.25000000000000 0.87510171447928 121.760 > 20 21 Sb 0.99605515788114 0.25000000000000 0.62489828552072 121.760 > 21 22 Sb 0.50394484211886 0.75000000000000 0.12489828552072 121.760 > 22 23 Sb 0.01355601491884 0.25000000000000 0.12671546117976 121.760 > 23 24 Sb 0.00394484211886 0.75000000000000 0.37510171447928 121.760 > 24 *25 Cs 0.36497855933658 0.94635021029485 0.36932840358146 132.905 > 25 26 Cs 0.13502144066342 0.05364978970516 0.86932840358146 132.905 > 26 27 Cs 0.63502144066342 0.44635021029485 0.63067159641854 132.905 > 27 28 Cs 0.86497855933658 0.55364978970515 0.13067159641854 132.905 > 28 29 Cs 0.63502144066342 0.05364978970516 0.63067159641854 132.905 > 29 30 Cs 0.86497855933658 0.94635021029485 0.13067159641854 132.905 > 30 31 Cs 0.36497855933658 0.55364978970515 0.36932840358146 132.905 > 31 32 Cs 0.13502144066342 0.44635021029485 0.86932840358146 132.905 > 32 *33 Cs 0.37066992365426 0.96594338162263 0.87766365799875 132.905 > 33 34 Cs 0.12933007634574 0.03405661837737 0.37766365799875 132.905 > 34 35 Cs 0.62933007634574 0.46594338162263 0.12233634200125 132.905 > 35 36 Cs 0.87066992365426 0.53405661837737 0.62233634200125 132.905 > 36 37 Cs 0.62933007634574 0.03405661837737 0.12233634200125 132.905 > 37 38 Cs 0.87066992365426 0.96594338162263 0.62233634200125 132.905 > 38 39 Cs 0.37066992365426 0.53405661837737 0.87766365799875 132.905 > 39 40 Cs 0.12933007634574 0.46594338162263 0.37766365799875 132.905 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.978709429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.998201960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.806186239999999 Atomic positions (fractional): *1 Ga 0.42228975250244 0.25000000000000 0.30434628201544 69.723 > 1 2 Ga 0.42228975250244 0.25000000000000 0.80434628201544 69.723 > 1 3 Ga 0.07771024749756 0.75000000000000 0.05434628201544 69.723 > 2 4 Ga 0.07771024749756 0.75000000000000 0.55434628201544 69.723 > 2 5 Ga 0.92228975250244 0.25000000000000 0.44565371798456 69.723 > 3 6 Ga 0.92228975250244 0.25000000000000 0.94565371798456 69.723 > 3 *7 Ga 0.92152360924562 0.25000000000000 0.18002230470941 69.723 > 4 8 Ga 0.92152360924562 0.25000000000000 0.68002230470941 69.723 > 4 9 Ga 0.57847639075438 0.75000000000000 0.43002230470941 69.723 > 5 10 Ga 0.57847639075438 0.75000000000000 0.93002230470941 69.723 > 5 11 Ga 0.07847639075438 0.75000000000000 0.31997769529059 69.723 > 6 12 Ga 0.07847639075438 0.75000000000000 0.81997769529059 69.723 > 6 13 Ga 0.42152360924562 0.25000000000000 0.06997769529059 69.723 > 7 14 Ga 0.42152360924562 0.25000000000000 0.56997769529059 69.723 > 7 15 Ga 0.57771024749756 0.75000000000000 0.19565371798456 69.723 > 8 16 Ga 0.57771024749756 0.75000000000000 0.69565371798456 69.723 > 8 *17 Sb 0.28109657829805 0.25000000000000 0.10123219894180 121.760 > 9 18 Sb 0.28109657829805 0.25000000000000 0.60123219894180 121.760 > 9 *19 Sb 0.98644398508116 0.75000000000000 0.43664226941012 121.760 > 10 20 Sb 0.98644398508116 0.75000000000000 0.93664226941012 121.760 > 10 21 Sb 0.48644398508116 0.75000000000000 0.31335773058988 121.760 > 11 22 Sb 0.48644398508116 0.75000000000000 0.81335773058988 121.760 > 11 23 Sb 0.51355601491884 0.25000000000000 0.18664226941012 121.760 > 12 24 Sb 0.51355601491884 0.25000000000000 0.68664226941012 121.760 > 12 *25 Sb 0.78174419191766 0.25000000000000 0.47730445568421 121.760 > 13 26 Sb 0.78174419191766 0.25000000000000 0.97730445568421 121.760 > 13 27 Sb 0.71825580808234 0.75000000000000 0.22730445568421 121.760 > 14 28 Sb 0.71825580808234 0.75000000000000 0.72730445568421 121.760 > 14 29 Sb 0.21825580808234 0.75000000000000 0.02269554431579 121.760 > 15 30 Sb 0.21825580808234 0.75000000000000 0.52269554431579 121.760 > 15 31 Sb 0.28174419191766 0.25000000000000 0.27269554431579 121.760 > 16 32 Sb 0.28174419191766 0.25000000000000 0.77269554431579 121.760 > 16 33 Sb 0.21890342170195 0.75000000000000 0.35123219894180 121.760 > 17 34 Sb 0.21890342170195 0.75000000000000 0.85123219894180 121.760 > 17 35 Sb 0.71890342170195 0.75000000000000 0.39876780105820 121.760 > 18 36 Sb 0.71890342170195 0.75000000000000 0.89876780105820 121.760 > 18 37 Sb 0.78109657829805 0.25000000000000 0.14876780105820 121.760 > 19 38 Sb 0.78109657829805 0.25000000000000 0.64876780105820 121.760 > 19 *39 Sb 0.49605515788114 0.25000000000000 0.43755085723964 121.760 > 20 40 Sb 0.49605515788114 0.25000000000000 0.93755085723964 121.760 > 20 41 Sb 0.99605515788114 0.25000000000000 0.31244914276036 121.760 > 21 42 Sb 0.99605515788114 0.25000000000000 0.81244914276036 121.760 > 21 43 Sb 0.50394484211886 0.75000000000000 0.06244914276036 121.760 > 22 44 Sb 0.50394484211886 0.75000000000000 0.56244914276036 121.760 > 22 45 Sb 0.01355601491884 0.25000000000000 0.06335773058988 121.760 > 23 46 Sb 0.01355601491884 0.25000000000000 0.56335773058988 121.760 > 23 47 Sb 0.00394484211886 0.75000000000000 0.18755085723964 121.760 > 24 48 Sb 0.00394484211886 0.75000000000000 0.68755085723964 121.760 > 24 *49 Cs 0.36497855933658 0.94635021029485 0.18466420179073 132.905 > 25 50 Cs 0.36497855933658 0.94635021029485 0.68466420179073 132.905 > 25 51 Cs 0.13502144066342 0.05364978970516 0.43466420179073 132.905 > 26 52 Cs 0.13502144066342 0.05364978970516 0.93466420179073 132.905 > 26 53 Cs 0.63502144066342 0.44635021029485 0.31533579820927 132.905 > 27 54 Cs 0.63502144066342 0.44635021029485 0.81533579820927 132.905 > 27 55 Cs 0.86497855933658 0.55364978970515 0.06533579820927 132.905 > 28 56 Cs 0.86497855933658 0.55364978970515 0.56533579820927 132.905 > 28 57 Cs 0.63502144066342 0.05364978970516 0.31533579820927 132.905 > 29 58 Cs 0.63502144066342 0.05364978970516 0.81533579820927 132.905 > 29 59 Cs 0.86497855933658 0.94635021029485 0.06533579820927 132.905 > 30 60 Cs 0.86497855933658 0.94635021029485 0.56533579820927 132.905 > 30 61 Cs 0.36497855933658 0.55364978970515 0.18466420179073 132.905 > 31 62 Cs 0.36497855933658 0.55364978970515 0.68466420179073 132.905 > 31 63 Cs 0.13502144066342 0.44635021029485 0.43466420179073 132.905 > 32 64 Cs 0.13502144066342 0.44635021029485 0.93466420179073 132.905 > 32 *65 Cs 0.37066992365426 0.96594338162263 0.43883182899938 132.905 > 33 66 Cs 0.37066992365426 0.96594338162263 0.93883182899938 132.905 > 33 67 Cs 0.12933007634574 0.03405661837737 0.18883182899938 132.905 > 34 68 Cs 0.12933007634574 0.03405661837737 0.68883182899938 132.905 > 34 69 Cs 0.62933007634574 0.46594338162263 0.06116817100062 132.905 > 35 70 Cs 0.62933007634574 0.46594338162263 0.56116817100062 132.905 > 35 71 Cs 0.87066992365426 0.53405661837737 0.31116817100062 132.905 > 36 72 Cs 0.87066992365426 0.53405661837737 0.81116817100062 132.905 > 36 73 Cs 0.62933007634574 0.03405661837737 0.06116817100062 132.905 > 37 74 Cs 0.62933007634574 0.03405661837737 0.56116817100062 132.905 > 37 75 Cs 0.87066992365426 0.96594338162263 0.31116817100062 132.905 > 38 76 Cs 0.87066992365426 0.96594338162263 0.81116817100062 132.905 > 38 77 Cs 0.37066992365426 0.53405661837737 0.43883182899938 132.905 > 39 78 Cs 0.37066992365426 0.53405661837737 0.93883182899938 132.905 > 39 79 Cs 0.12933007634574 0.46594338162263 0.18883182899938 132.905 > 40 80 Cs 0.12933007634574 0.46594338162263 0.68883182899938 132.905 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4287200 0.0000000 0.0000000 0.0000000 5.3272501 0.0000000 0.0000000 0.0000000 13.6654027 -------------------------- Born effective charges -------------------------- 1 Ga 1.3378571 0.0000000 0.1682872 0.0000000 -0.5379457 0.0000000 0.8144732 0.0000000 2.7099452 2 Ga 1.3378571 0.0000000 -0.1682872 0.0000000 -0.5379457 0.0000000 -0.8144732 0.0000000 2.7099452 3 Ga 1.3378571 0.0000000 -0.1682872 0.0000000 -0.5379457 0.0000000 -0.8144732 0.0000000 2.7099452 4 Ga 1.3334411 0.0000000 0.1514394 0.0000000 -0.5809829 0.0000000 0.8651821 0.0000000 2.7148227 5 Ga 1.3334411 0.0000000 -0.1514394 0.0000000 -0.5809829 0.0000000 -0.8651821 0.0000000 2.7148227 6 Ga 1.3334411 0.0000000 0.1514394 0.0000000 -0.5809829 0.0000000 0.8651821 0.0000000 2.7148227 7 Ga 1.3334411 0.0000000 -0.1514394 0.0000000 -0.5809829 0.0000000 -0.8651821 0.0000000 2.7148227 8 Ga 1.3378571 0.0000000 0.1682872 0.0000000 -0.5379457 0.0000000 0.8144732 0.0000000 2.7099452 9 Sb -2.1527710 0.0000000 -0.2053465 0.0000000 -1.0147219 0.0000000 -0.1270985 0.0000000 -1.4271496 10 Sb -2.1717422 0.0000000 -0.0326437 0.0000000 -1.0869344 0.0000000 -0.0146067 0.0000000 -4.0102046 11 Sb -2.1717422 0.0000000 0.0326437 0.0000000 -1.0869344 0.0000000 0.0146067 0.0000000 -4.0102046 12 Sb -2.1717422 0.0000000 0.0326437 0.0000000 -1.0869344 0.0000000 0.0146067 0.0000000 -4.0102046 13 Sb -2.0924470 0.0000000 -0.2073933 0.0000000 -1.0589050 0.0000000 -0.2048222 0.0000000 -1.4023510 14 Sb -2.0924470 0.0000000 0.2073933 0.0000000 -1.0589050 0.0000000 0.2048222 0.0000000 -1.4023510 15 Sb -2.0924470 0.0000000 -0.2073933 0.0000000 -1.0589050 0.0000000 -0.2048222 0.0000000 -1.4023510 16 Sb -2.0924470 0.0000000 0.2073933 0.0000000 -1.0589050 0.0000000 0.2048222 0.0000000 -1.4023510 17 Sb -2.1527710 0.0000000 0.2053465 0.0000000 -1.0147219 0.0000000 0.1270985 0.0000000 -1.4271496 18 Sb -2.1527710 0.0000000 -0.2053465 0.0000000 -1.0147219 0.0000000 -0.1270985 0.0000000 -1.4271496 19 Sb -2.1527710 0.0000000 0.2053465 0.0000000 -1.0147219 0.0000000 0.1270985 0.0000000 -1.4271496 20 Sb -1.8736051 0.0000000 -0.0019248 0.0000000 -1.0609406 0.0000000 -0.0143879 0.0000000 -4.5077875 21 Sb -1.8736051 0.0000000 0.0019248 0.0000000 -1.0609406 0.0000000 0.0143879 0.0000000 -4.5077875 22 Sb -1.8736051 0.0000000 -0.0019248 0.0000000 -1.0609406 0.0000000 -0.0143879 0.0000000 -4.5077875 23 Sb -2.1717422 0.0000000 -0.0326437 0.0000000 -1.0869344 0.0000000 -0.0146067 0.0000000 -4.0102046 24 Sb -1.8736051 0.0000000 0.0019248 0.0000000 -1.0609406 0.0000000 0.0143879 0.0000000 -4.5077875 25 Cs 1.3537637 -0.0869567 -0.0101889 -0.1041747 1.3638203 -0.0115796 -0.0162504 -0.0157536 1.4580332 26 Cs 1.3537637 -0.0869567 0.0101889 -0.1041747 1.3638203 0.0115796 0.0162504 0.0157536 1.4580332 27 Cs 1.3537637 0.0869567 -0.0101889 0.1041747 1.3638203 0.0115796 -0.0162504 0.0157536 1.4580332 28 Cs 1.3537637 0.0869567 0.0101889 0.1041747 1.3638203 -0.0115796 0.0162504 -0.0157536 1.4580332 29 Cs 1.3537637 -0.0869567 -0.0101889 -0.1041747 1.3638203 -0.0115796 -0.0162504 -0.0157536 1.4580332 30 Cs 1.3537637 -0.0869567 0.0101889 -0.1041747 1.3638203 0.0115796 0.0162504 0.0157536 1.4580332 31 Cs 1.3537637 0.0869567 -0.0101889 0.1041747 1.3638203 0.0115796 -0.0162504 0.0157536 1.4580332 32 Cs 1.3537637 0.0869567 0.0101889 0.1041747 1.3638203 -0.0115796 0.0162504 -0.0157536 1.4580332 33 Cs 1.4558699 -0.0183492 0.0062664 0.0824996 1.3063950 0.0108245 0.0324646 0.0127563 1.5033291 34 Cs 1.4558699 -0.0183492 -0.0062664 0.0824996 1.3063950 -0.0108245 -0.0324646 -0.0127563 1.5033291 35 Cs 1.4558699 0.0183492 0.0062664 -0.0824996 1.3063950 -0.0108245 0.0324646 -0.0127563 1.5033291 36 Cs 1.4558699 0.0183492 -0.0062664 -0.0824996 1.3063950 0.0108245 -0.0324646 0.0127563 1.5033291 37 Cs 1.4558699 -0.0183492 0.0062664 0.0824996 1.3063950 0.0108245 0.0324646 0.0127563 1.5033291 38 Cs 1.4558699 -0.0183492 -0.0062664 0.0824996 1.3063950 -0.0108245 -0.0324646 -0.0127563 1.5033291 39 Cs 1.4558699 0.0183492 0.0062664 -0.0824996 1.3063950 -0.0108245 0.0324646 -0.0127563 1.5033291 40 Cs 1.4558699 0.0183492 -0.0062664 -0.0824996 1.3063950 0.0108245 -0.0324646 0.0127563 1.5033291 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1962 Number of blocks in projector: 1962 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: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 238 eigenvectors found. (2) Block: 544 / 544 (2) 278 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 528 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 256 Use standard eigh solver. Tree of FC basis block matrices: - (1962, 1914), data: False |-- (256, 252), data: True |-- (256, 252), data: True |-- (302, 294), data: True |-- (302, 294), data: True |-- (302, 294), data: True |-- (544, 528), data: False |-- (544, 528), data: False |-- (544, 12), data: (544, 28) @ (28, 12) |-- (294, 278), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.311 Solver_block: 200 / 640 - Time: 2.300 Solver_block: 300 / 640 - Time: 2.293 Solver_block: 400 / 640 - Time: 2.345 Solver_block: 500 / 640 - Time: 2.424 Solver_block: 600 / 640 - Time: 2.550 Solver_block: 640 / 640 - Time: 1.061 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.478 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1962 Number of blocks in projector: 1962 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: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 238 eigenvectors found. (2) Block: 544 / 544 (2) 278 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 528 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 256 Use standard eigh solver. Tree of FC basis block matrices: - (1962, 1914), data: False |-- (256, 252), data: True |-- (256, 252), data: True |-- (302, 294), data: True |-- (302, 294), data: True |-- (302, 294), data: True |-- (544, 528), data: False |-- (544, 528), data: False |-- (544, 12), data: (544, 28) @ (28, 12) |-- (294, 278), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:02:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:02:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 17.978709429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.998201960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.403093119999999 Atomic positions (fractional): 1 Ga 0.42228975250244 0.25000000000000 0.60869256403087 69.723 2 Ga 0.07771024749756 0.75000000000000 0.10869256403087 69.723 3 Ga 0.92228975250244 0.25000000000000 0.89130743596913 69.723 4 Ga 0.92152360924562 0.25000000000000 0.36004460941883 69.723 5 Ga 0.57847639075438 0.75000000000000 0.86004460941883 69.723 6 Ga 0.07847639075438 0.75000000000000 0.63995539058117 69.723 7 Ga 0.42152360924562 0.25000000000000 0.13995539058117 69.723 8 Ga 0.57771024749756 0.75000000000000 0.39130743596913 69.723 9 Sb 0.28109657829805 0.25000000000000 0.20246439788359 121.760 10 Sb 0.98644398508116 0.75000000000000 0.87328453882024 121.760 11 Sb 0.48644398508116 0.75000000000000 0.62671546117976 121.760 12 Sb 0.51355601491884 0.25000000000000 0.37328453882024 121.760 13 Sb 0.78174419191766 0.25000000000000 0.95460891136841 121.760 14 Sb 0.71825580808234 0.75000000000000 0.45460891136841 121.760 15 Sb 0.21825580808234 0.75000000000000 0.04539108863159 121.760 16 Sb 0.28174419191766 0.25000000000000 0.54539108863159 121.760 17 Sb 0.21890342170195 0.75000000000000 0.70246439788360 121.760 18 Sb 0.71890342170195 0.75000000000000 0.79753560211640 121.760 19 Sb 0.78109657829805 0.25000000000000 0.29753560211641 121.760 20 Sb 0.49605515788114 0.25000000000000 0.87510171447928 121.760 21 Sb 0.99605515788114 0.25000000000000 0.62489828552072 121.760 22 Sb 0.50394484211886 0.75000000000000 0.12489828552072 121.760 23 Sb 0.01355601491884 0.25000000000000 0.12671546117976 121.760 24 Sb 0.00394484211886 0.75000000000000 0.37510171447928 121.760 25 Cs 0.36497855933658 0.94635021029485 0.36932840358146 132.905 26 Cs 0.13502144066342 0.05364978970516 0.86932840358146 132.905 27 Cs 0.63502144066342 0.44635021029485 0.63067159641854 132.905 28 Cs 0.86497855933658 0.55364978970515 0.13067159641854 132.905 29 Cs 0.63502144066342 0.05364978970516 0.63067159641854 132.905 30 Cs 0.86497855933658 0.94635021029485 0.13067159641854 132.905 31 Cs 0.36497855933658 0.55364978970515 0.36932840358146 132.905 32 Cs 0.13502144066342 0.44635021029485 0.86932840358146 132.905 33 Cs 0.37066992365426 0.96594338162263 0.87766365799875 132.905 34 Cs 0.12933007634574 0.03405661837737 0.37766365799875 132.905 35 Cs 0.62933007634574 0.46594338162263 0.12233634200125 132.905 36 Cs 0.87066992365426 0.53405661837737 0.62233634200125 132.905 37 Cs 0.62933007634574 0.03405661837737 0.12233634200125 132.905 38 Cs 0.87066992365426 0.96594338162263 0.62233634200125 132.905 39 Cs 0.37066992365426 0.53405661837737 0.87766365799875 132.905 40 Cs 0.12933007634574 0.46594338162263 0.37766365799875 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.978709429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.998201960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.806186239999999 Atomic positions (fractional): 1 Ga 0.42228975250244 0.25000000000000 0.30434628201544 69.723 > 1 2 Ga 0.42228975250244 0.25000000000000 0.80434628201544 69.723 > 1 3 Ga 0.07771024749756 0.75000000000000 0.05434628201544 69.723 > 3 4 Ga 0.07771024749756 0.75000000000000 0.55434628201544 69.723 > 3 5 Ga 0.92228975250244 0.25000000000000 0.44565371798456 69.723 > 5 6 Ga 0.92228975250244 0.25000000000000 0.94565371798456 69.723 > 5 7 Ga 0.92152360924562 0.25000000000000 0.18002230470941 69.723 > 7 8 Ga 0.92152360924562 0.25000000000000 0.68002230470941 69.723 > 7 9 Ga 0.57847639075438 0.75000000000000 0.43002230470941 69.723 > 9 10 Ga 0.57847639075438 0.75000000000000 0.93002230470941 69.723 > 9 11 Ga 0.07847639075438 0.75000000000000 0.31997769529059 69.723 > 11 12 Ga 0.07847639075438 0.75000000000000 0.81997769529059 69.723 > 11 13 Ga 0.42152360924562 0.25000000000000 0.06997769529059 69.723 > 13 14 Ga 0.42152360924562 0.25000000000000 0.56997769529059 69.723 > 13 15 Ga 0.57771024749756 0.75000000000000 0.19565371798456 69.723 > 15 16 Ga 0.57771024749756 0.75000000000000 0.69565371798456 69.723 > 15 17 Sb 0.28109657829805 0.25000000000000 0.10123219894180 121.760 > 17 18 Sb 0.28109657829805 0.25000000000000 0.60123219894180 121.760 > 17 19 Sb 0.98644398508116 0.75000000000000 0.43664226941012 121.760 > 19 20 Sb 0.98644398508116 0.75000000000000 0.93664226941012 121.760 > 19 21 Sb 0.48644398508116 0.75000000000000 0.31335773058988 121.760 > 21 22 Sb 0.48644398508116 0.75000000000000 0.81335773058988 121.760 > 21 23 Sb 0.51355601491884 0.25000000000000 0.18664226941012 121.760 > 23 24 Sb 0.51355601491884 0.25000000000000 0.68664226941012 121.760 > 23 25 Sb 0.78174419191766 0.25000000000000 0.47730445568421 121.760 > 25 26 Sb 0.78174419191766 0.25000000000000 0.97730445568421 121.760 > 25 27 Sb 0.71825580808234 0.75000000000000 0.22730445568421 121.760 > 27 28 Sb 0.71825580808234 0.75000000000000 0.72730445568421 121.760 > 27 29 Sb 0.21825580808234 0.75000000000000 0.02269554431579 121.760 > 29 30 Sb 0.21825580808234 0.75000000000000 0.52269554431579 121.760 > 29 31 Sb 0.28174419191766 0.25000000000000 0.27269554431579 121.760 > 31 32 Sb 0.28174419191766 0.25000000000000 0.77269554431579 121.760 > 31 33 Sb 0.21890342170195 0.75000000000000 0.35123219894180 121.760 > 33 34 Sb 0.21890342170195 0.75000000000000 0.85123219894180 121.760 > 33 35 Sb 0.71890342170195 0.75000000000000 0.39876780105820 121.760 > 35 36 Sb 0.71890342170195 0.75000000000000 0.89876780105820 121.760 > 35 37 Sb 0.78109657829805 0.25000000000000 0.14876780105820 121.760 > 37 38 Sb 0.78109657829805 0.25000000000000 0.64876780105820 121.760 > 37 39 Sb 0.49605515788114 0.25000000000000 0.43755085723964 121.760 > 39 40 Sb 0.49605515788114 0.25000000000000 0.93755085723964 121.760 > 39 41 Sb 0.99605515788114 0.25000000000000 0.31244914276036 121.760 > 41 42 Sb 0.99605515788114 0.25000000000000 0.81244914276036 121.760 > 41 43 Sb 0.50394484211886 0.75000000000000 0.06244914276036 121.760 > 43 44 Sb 0.50394484211886 0.75000000000000 0.56244914276036 121.760 > 43 45 Sb 0.01355601491884 0.25000000000000 0.06335773058988 121.760 > 45 46 Sb 0.01355601491884 0.25000000000000 0.56335773058988 121.760 > 45 47 Sb 0.00394484211886 0.75000000000000 0.18755085723964 121.760 > 47 48 Sb 0.00394484211886 0.75000000000000 0.68755085723964 121.760 > 47 49 Cs 0.36497855933658 0.94635021029485 0.18466420179073 132.905 > 49 50 Cs 0.36497855933658 0.94635021029485 0.68466420179073 132.905 > 49 51 Cs 0.13502144066342 0.05364978970516 0.43466420179073 132.905 > 51 52 Cs 0.13502144066342 0.05364978970516 0.93466420179073 132.905 > 51 53 Cs 0.63502144066342 0.44635021029485 0.31533579820927 132.905 > 53 54 Cs 0.63502144066342 0.44635021029485 0.81533579820927 132.905 > 53 55 Cs 0.86497855933658 0.55364978970515 0.06533579820927 132.905 > 55 56 Cs 0.86497855933658 0.55364978970515 0.56533579820927 132.905 > 55 57 Cs 0.63502144066342 0.05364978970516 0.31533579820927 132.905 > 57 58 Cs 0.63502144066342 0.05364978970516 0.81533579820927 132.905 > 57 59 Cs 0.86497855933658 0.94635021029485 0.06533579820927 132.905 > 59 60 Cs 0.86497855933658 0.94635021029485 0.56533579820927 132.905 > 59 61 Cs 0.36497855933658 0.55364978970515 0.18466420179073 132.905 > 61 62 Cs 0.36497855933658 0.55364978970515 0.68466420179073 132.905 > 61 63 Cs 0.13502144066342 0.44635021029485 0.43466420179073 132.905 > 63 64 Cs 0.13502144066342 0.44635021029485 0.93466420179073 132.905 > 63 65 Cs 0.37066992365426 0.96594338162263 0.43883182899938 132.905 > 65 66 Cs 0.37066992365426 0.96594338162263 0.93883182899938 132.905 > 65 67 Cs 0.12933007634574 0.03405661837737 0.18883182899938 132.905 > 67 68 Cs 0.12933007634574 0.03405661837737 0.68883182899938 132.905 > 67 69 Cs 0.62933007634574 0.46594338162263 0.06116817100062 132.905 > 69 70 Cs 0.62933007634574 0.46594338162263 0.56116817100062 132.905 > 69 71 Cs 0.87066992365426 0.53405661837737 0.31116817100062 132.905 > 71 72 Cs 0.87066992365426 0.53405661837737 0.81116817100062 132.905 > 71 73 Cs 0.62933007634574 0.03405661837737 0.06116817100062 132.905 > 73 74 Cs 0.62933007634574 0.03405661837737 0.56116817100062 132.905 > 73 75 Cs 0.87066992365426 0.96594338162263 0.31116817100062 132.905 > 75 76 Cs 0.87066992365426 0.96594338162263 0.81116817100062 132.905 > 75 77 Cs 0.37066992365426 0.53405661837737 0.43883182899938 132.905 > 77 78 Cs 0.37066992365426 0.53405661837737 0.93883182899938 132.905 > 77 79 Cs 0.12933007634574 0.46594338162263 0.18883182899938 132.905 > 79 80 Cs 0.12933007634574 0.46594338162263 0.68883182899938 132.905 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4287200 0.0000000 0.0000000 0.0000000 5.3272501 0.0000000 0.0000000 0.0000000 13.6654027 -------------------------- Born effective charges -------------------------- 1 Ga 1.3378571 0.0000000 0.1682872 0.0000000 -0.5379457 0.0000000 0.8144732 0.0000000 2.7099452 2 Ga 1.3378571 0.0000000 -0.1682872 0.0000000 -0.5379457 0.0000000 -0.8144732 0.0000000 2.7099452 3 Ga 1.3378571 0.0000000 -0.1682872 0.0000000 -0.5379457 0.0000000 -0.8144732 0.0000000 2.7099452 4 Ga 1.3334411 0.0000000 0.1514394 0.0000000 -0.5809829 0.0000000 0.8651821 0.0000000 2.7148227 5 Ga 1.3334411 0.0000000 -0.1514394 0.0000000 -0.5809829 0.0000000 -0.8651821 0.0000000 2.7148227 6 Ga 1.3334411 0.0000000 0.1514394 0.0000000 -0.5809829 0.0000000 0.8651821 0.0000000 2.7148227 7 Ga 1.3334411 0.0000000 -0.1514394 0.0000000 -0.5809829 0.0000000 -0.8651821 0.0000000 2.7148227 8 Ga 1.3378571 0.0000000 0.1682872 0.0000000 -0.5379457 0.0000000 0.8144732 0.0000000 2.7099452 9 Sb -2.1527710 0.0000000 -0.2053465 0.0000000 -1.0147219 0.0000000 -0.1270985 0.0000000 -1.4271496 10 Sb -2.1717422 0.0000000 -0.0326437 0.0000000 -1.0869344 0.0000000 -0.0146067 0.0000000 -4.0102046 11 Sb -2.1717422 0.0000000 0.0326437 0.0000000 -1.0869344 0.0000000 0.0146067 0.0000000 -4.0102046 12 Sb -2.1717422 0.0000000 0.0326437 0.0000000 -1.0869344 0.0000000 0.0146067 0.0000000 -4.0102046 13 Sb -2.0924470 0.0000000 -0.2073933 0.0000000 -1.0589050 0.0000000 -0.2048222 0.0000000 -1.4023510 14 Sb -2.0924470 0.0000000 0.2073933 0.0000000 -1.0589050 0.0000000 0.2048222 0.0000000 -1.4023510 15 Sb -2.0924470 0.0000000 -0.2073933 0.0000000 -1.0589050 0.0000000 -0.2048222 0.0000000 -1.4023510 16 Sb -2.0924470 0.0000000 0.2073933 0.0000000 -1.0589050 0.0000000 0.2048222 0.0000000 -1.4023510 17 Sb -2.1527710 0.0000000 0.2053465 0.0000000 -1.0147219 0.0000000 0.1270985 0.0000000 -1.4271496 18 Sb -2.1527710 0.0000000 -0.2053465 0.0000000 -1.0147219 0.0000000 -0.1270985 0.0000000 -1.4271496 19 Sb -2.1527710 0.0000000 0.2053465 0.0000000 -1.0147219 0.0000000 0.1270985 0.0000000 -1.4271496 20 Sb -1.8736051 0.0000000 -0.0019248 0.0000000 -1.0609406 0.0000000 -0.0143879 0.0000000 -4.5077875 21 Sb -1.8736051 0.0000000 0.0019248 0.0000000 -1.0609406 0.0000000 0.0143879 0.0000000 -4.5077875 22 Sb -1.8736051 0.0000000 -0.0019248 0.0000000 -1.0609406 0.0000000 -0.0143879 0.0000000 -4.5077875 23 Sb -2.1717422 0.0000000 -0.0326437 0.0000000 -1.0869344 0.0000000 -0.0146067 0.0000000 -4.0102046 24 Sb -1.8736051 0.0000000 0.0019248 0.0000000 -1.0609406 0.0000000 0.0143879 0.0000000 -4.5077875 25 Cs 1.3537637 -0.0869567 -0.0101889 -0.1041747 1.3638203 -0.0115796 -0.0162504 -0.0157536 1.4580332 26 Cs 1.3537637 -0.0869567 0.0101889 -0.1041747 1.3638203 0.0115796 0.0162504 0.0157536 1.4580332 27 Cs 1.3537637 0.0869567 -0.0101889 0.1041747 1.3638203 0.0115796 -0.0162504 0.0157536 1.4580332 28 Cs 1.3537637 0.0869567 0.0101889 0.1041747 1.3638203 -0.0115796 0.0162504 -0.0157536 1.4580332 29 Cs 1.3537637 -0.0869567 -0.0101889 -0.1041747 1.3638203 -0.0115796 -0.0162504 -0.0157536 1.4580332 30 Cs 1.3537637 -0.0869567 0.0101889 -0.1041747 1.3638203 0.0115796 0.0162504 0.0157536 1.4580332 31 Cs 1.3537637 0.0869567 -0.0101889 0.1041747 1.3638203 0.0115796 -0.0162504 0.0157536 1.4580332 32 Cs 1.3537637 0.0869567 0.0101889 0.1041747 1.3638203 -0.0115796 0.0162504 -0.0157536 1.4580332 33 Cs 1.4558699 -0.0183492 0.0062664 0.0824996 1.3063950 0.0108245 0.0324646 0.0127563 1.5033291 34 Cs 1.4558699 -0.0183492 -0.0062664 0.0824996 1.3063950 -0.0108245 -0.0324646 -0.0127563 1.5033291 35 Cs 1.4558699 0.0183492 0.0062664 -0.0824996 1.3063950 -0.0108245 0.0324646 -0.0127563 1.5033291 36 Cs 1.4558699 0.0183492 -0.0062664 -0.0824996 1.3063950 0.0108245 -0.0324646 0.0127563 1.5033291 37 Cs 1.4558699 -0.0183492 0.0062664 0.0824996 1.3063950 0.0108245 0.0324646 0.0127563 1.5033291 38 Cs 1.4558699 -0.0183492 -0.0062664 0.0824996 1.3063950 -0.0108245 -0.0324646 -0.0127563 1.5033291 39 Cs 1.4558699 0.0183492 0.0062664 -0.0824996 1.3063950 -0.0108245 0.0324646 -0.0127563 1.5033291 40 Cs 1.4558699 0.0183492 -0.0062664 -0.0824996 1.3063950 0.0108245 -0.0324646 0.0127563 1.5033291 ---------------------------------------------------------------------------- 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[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, 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[ 25, 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[ 39, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) 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 08:02:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:02:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 17.978709429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.998201960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.403093119999999 Atomic positions (fractional): 1 Ga 0.42228975250244 0.25000000000000 0.60869256403087 69.723 2 Ga 0.07771024749756 0.75000000000000 0.10869256403087 69.723 3 Ga 0.92228975250244 0.25000000000000 0.89130743596913 69.723 4 Ga 0.92152360924562 0.25000000000000 0.36004460941883 69.723 5 Ga 0.57847639075438 0.75000000000000 0.86004460941883 69.723 6 Ga 0.07847639075438 0.75000000000000 0.63995539058117 69.723 7 Ga 0.42152360924562 0.25000000000000 0.13995539058117 69.723 8 Ga 0.57771024749756 0.75000000000000 0.39130743596913 69.723 9 Sb 0.28109657829805 0.25000000000000 0.20246439788359 121.760 10 Sb 0.98644398508116 0.75000000000000 0.87328453882024 121.760 11 Sb 0.48644398508116 0.75000000000000 0.62671546117976 121.760 12 Sb 0.51355601491884 0.25000000000000 0.37328453882024 121.760 13 Sb 0.78174419191766 0.25000000000000 0.95460891136841 121.760 14 Sb 0.71825580808234 0.75000000000000 0.45460891136841 121.760 15 Sb 0.21825580808234 0.75000000000000 0.04539108863159 121.760 16 Sb 0.28174419191766 0.25000000000000 0.54539108863159 121.760 17 Sb 0.21890342170195 0.75000000000000 0.70246439788360 121.760 18 Sb 0.71890342170195 0.75000000000000 0.79753560211640 121.760 19 Sb 0.78109657829805 0.25000000000000 0.29753560211641 121.760 20 Sb 0.49605515788114 0.25000000000000 0.87510171447928 121.760 21 Sb 0.99605515788114 0.25000000000000 0.62489828552072 121.760 22 Sb 0.50394484211886 0.75000000000000 0.12489828552072 121.760 23 Sb 0.01355601491884 0.25000000000000 0.12671546117976 121.760 24 Sb 0.00394484211886 0.75000000000000 0.37510171447928 121.760 25 Cs 0.36497855933658 0.94635021029485 0.36932840358146 132.905 26 Cs 0.13502144066342 0.05364978970516 0.86932840358146 132.905 27 Cs 0.63502144066342 0.44635021029485 0.63067159641854 132.905 28 Cs 0.86497855933658 0.55364978970515 0.13067159641854 132.905 29 Cs 0.63502144066342 0.05364978970516 0.63067159641854 132.905 30 Cs 0.86497855933658 0.94635021029485 0.13067159641854 132.905 31 Cs 0.36497855933658 0.55364978970515 0.36932840358146 132.905 32 Cs 0.13502144066342 0.44635021029485 0.86932840358146 132.905 33 Cs 0.37066992365426 0.96594338162263 0.87766365799875 132.905 34 Cs 0.12933007634574 0.03405661837737 0.37766365799875 132.905 35 Cs 0.62933007634574 0.46594338162263 0.12233634200125 132.905 36 Cs 0.87066992365426 0.53405661837737 0.62233634200125 132.905 37 Cs 0.62933007634574 0.03405661837737 0.12233634200125 132.905 38 Cs 0.87066992365426 0.96594338162263 0.62233634200125 132.905 39 Cs 0.37066992365426 0.53405661837737 0.87766365799875 132.905 40 Cs 0.12933007634574 0.46594338162263 0.37766365799875 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.978709429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.998201960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.806186239999999 Atomic positions (fractional): 1 Ga 0.42228975250244 0.25000000000000 0.30434628201544 69.723 > 1 2 Ga 0.42228975250244 0.25000000000000 0.80434628201544 69.723 > 1 3 Ga 0.07771024749756 0.75000000000000 0.05434628201544 69.723 > 3 4 Ga 0.07771024749756 0.75000000000000 0.55434628201544 69.723 > 3 5 Ga 0.92228975250244 0.25000000000000 0.44565371798456 69.723 > 5 6 Ga 0.92228975250244 0.25000000000000 0.94565371798456 69.723 > 5 7 Ga 0.92152360924562 0.25000000000000 0.18002230470941 69.723 > 7 8 Ga 0.92152360924562 0.25000000000000 0.68002230470941 69.723 > 7 9 Ga 0.57847639075438 0.75000000000000 0.43002230470941 69.723 > 9 10 Ga 0.57847639075438 0.75000000000000 0.93002230470941 69.723 > 9 11 Ga 0.07847639075438 0.75000000000000 0.31997769529059 69.723 > 11 12 Ga 0.07847639075438 0.75000000000000 0.81997769529059 69.723 > 11 13 Ga 0.42152360924562 0.25000000000000 0.06997769529059 69.723 > 13 14 Ga 0.42152360924562 0.25000000000000 0.56997769529059 69.723 > 13 15 Ga 0.57771024749756 0.75000000000000 0.19565371798456 69.723 > 15 16 Ga 0.57771024749756 0.75000000000000 0.69565371798456 69.723 > 15 17 Sb 0.28109657829805 0.25000000000000 0.10123219894180 121.760 > 17 18 Sb 0.28109657829805 0.25000000000000 0.60123219894180 121.760 > 17 19 Sb 0.98644398508116 0.75000000000000 0.43664226941012 121.760 > 19 20 Sb 0.98644398508116 0.75000000000000 0.93664226941012 121.760 > 19 21 Sb 0.48644398508116 0.75000000000000 0.31335773058988 121.760 > 21 22 Sb 0.48644398508116 0.75000000000000 0.81335773058988 121.760 > 21 23 Sb 0.51355601491884 0.25000000000000 0.18664226941012 121.760 > 23 24 Sb 0.51355601491884 0.25000000000000 0.68664226941012 121.760 > 23 25 Sb 0.78174419191766 0.25000000000000 0.47730445568421 121.760 > 25 26 Sb 0.78174419191766 0.25000000000000 0.97730445568421 121.760 > 25 27 Sb 0.71825580808234 0.75000000000000 0.22730445568421 121.760 > 27 28 Sb 0.71825580808234 0.75000000000000 0.72730445568421 121.760 > 27 29 Sb 0.21825580808234 0.75000000000000 0.02269554431579 121.760 > 29 30 Sb 0.21825580808234 0.75000000000000 0.52269554431579 121.760 > 29 31 Sb 0.28174419191766 0.25000000000000 0.27269554431579 121.760 > 31 32 Sb 0.28174419191766 0.25000000000000 0.77269554431579 121.760 > 31 33 Sb 0.21890342170195 0.75000000000000 0.35123219894180 121.760 > 33 34 Sb 0.21890342170195 0.75000000000000 0.85123219894180 121.760 > 33 35 Sb 0.71890342170195 0.75000000000000 0.39876780105820 121.760 > 35 36 Sb 0.71890342170195 0.75000000000000 0.89876780105820 121.760 > 35 37 Sb 0.78109657829805 0.25000000000000 0.14876780105820 121.760 > 37 38 Sb 0.78109657829805 0.25000000000000 0.64876780105820 121.760 > 37 39 Sb 0.49605515788114 0.25000000000000 0.43755085723964 121.760 > 39 40 Sb 0.49605515788114 0.25000000000000 0.93755085723964 121.760 > 39 41 Sb 0.99605515788114 0.25000000000000 0.31244914276036 121.760 > 41 42 Sb 0.99605515788114 0.25000000000000 0.81244914276036 121.760 > 41 43 Sb 0.50394484211886 0.75000000000000 0.06244914276036 121.760 > 43 44 Sb 0.50394484211886 0.75000000000000 0.56244914276036 121.760 > 43 45 Sb 0.01355601491884 0.25000000000000 0.06335773058988 121.760 > 45 46 Sb 0.01355601491884 0.25000000000000 0.56335773058988 121.760 > 45 47 Sb 0.00394484211886 0.75000000000000 0.18755085723964 121.760 > 47 48 Sb 0.00394484211886 0.75000000000000 0.68755085723964 121.760 > 47 49 Cs 0.36497855933658 0.94635021029485 0.18466420179073 132.905 > 49 50 Cs 0.36497855933658 0.94635021029485 0.68466420179073 132.905 > 49 51 Cs 0.13502144066342 0.05364978970516 0.43466420179073 132.905 > 51 52 Cs 0.13502144066342 0.05364978970516 0.93466420179073 132.905 > 51 53 Cs 0.63502144066342 0.44635021029485 0.31533579820927 132.905 > 53 54 Cs 0.63502144066342 0.44635021029485 0.81533579820927 132.905 > 53 55 Cs 0.86497855933658 0.55364978970515 0.06533579820927 132.905 > 55 56 Cs 0.86497855933658 0.55364978970515 0.56533579820927 132.905 > 55 57 Cs 0.63502144066342 0.05364978970516 0.31533579820927 132.905 > 57 58 Cs 0.63502144066342 0.05364978970516 0.81533579820927 132.905 > 57 59 Cs 0.86497855933658 0.94635021029485 0.06533579820927 132.905 > 59 60 Cs 0.86497855933658 0.94635021029485 0.56533579820927 132.905 > 59 61 Cs 0.36497855933658 0.55364978970515 0.18466420179073 132.905 > 61 62 Cs 0.36497855933658 0.55364978970515 0.68466420179073 132.905 > 61 63 Cs 0.13502144066342 0.44635021029485 0.43466420179073 132.905 > 63 64 Cs 0.13502144066342 0.44635021029485 0.93466420179073 132.905 > 63 65 Cs 0.37066992365426 0.96594338162263 0.43883182899938 132.905 > 65 66 Cs 0.37066992365426 0.96594338162263 0.93883182899938 132.905 > 65 67 Cs 0.12933007634574 0.03405661837737 0.18883182899938 132.905 > 67 68 Cs 0.12933007634574 0.03405661837737 0.68883182899938 132.905 > 67 69 Cs 0.62933007634574 0.46594338162263 0.06116817100062 132.905 > 69 70 Cs 0.62933007634574 0.46594338162263 0.56116817100062 132.905 > 69 71 Cs 0.87066992365426 0.53405661837737 0.31116817100062 132.905 > 71 72 Cs 0.87066992365426 0.53405661837737 0.81116817100062 132.905 > 71 73 Cs 0.62933007634574 0.03405661837737 0.06116817100062 132.905 > 73 74 Cs 0.62933007634574 0.03405661837737 0.56116817100062 132.905 > 73 75 Cs 0.87066992365426 0.96594338162263 0.31116817100062 132.905 > 75 76 Cs 0.87066992365426 0.96594338162263 0.81116817100062 132.905 > 75 77 Cs 0.37066992365426 0.53405661837737 0.43883182899938 132.905 > 77 78 Cs 0.37066992365426 0.53405661837737 0.93883182899938 132.905 > 77 79 Cs 0.12933007634574 0.46594338162263 0.18883182899938 132.905 > 79 80 Cs 0.12933007634574 0.46594338162263 0.68883182899938 132.905 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.4287200 0.0000000 0.0000000 0.0000000 5.3272501 0.0000000 0.0000000 0.0000000 13.6654027 -------------------------- Born effective charges -------------------------- 1 Ga 1.3378571 0.0000000 0.1682872 0.0000000 -0.5379457 0.0000000 0.8144732 0.0000000 2.7099452 2 Ga 1.3378571 0.0000000 -0.1682872 0.0000000 -0.5379457 0.0000000 -0.8144732 0.0000000 2.7099452 3 Ga 1.3378571 0.0000000 -0.1682872 0.0000000 -0.5379457 0.0000000 -0.8144732 0.0000000 2.7099452 4 Ga 1.3334411 0.0000000 0.1514394 0.0000000 -0.5809829 0.0000000 0.8651821 0.0000000 2.7148227 5 Ga 1.3334411 0.0000000 -0.1514394 0.0000000 -0.5809829 0.0000000 -0.8651821 0.0000000 2.7148227 6 Ga 1.3334411 0.0000000 0.1514394 0.0000000 -0.5809829 0.0000000 0.8651821 0.0000000 2.7148227 7 Ga 1.3334411 0.0000000 -0.1514394 0.0000000 -0.5809829 0.0000000 -0.8651821 0.0000000 2.7148227 8 Ga 1.3378571 0.0000000 0.1682872 0.0000000 -0.5379457 0.0000000 0.8144732 0.0000000 2.7099452 9 Sb -2.1527710 0.0000000 -0.2053465 0.0000000 -1.0147219 0.0000000 -0.1270985 0.0000000 -1.4271496 10 Sb -2.1717422 0.0000000 -0.0326437 0.0000000 -1.0869344 0.0000000 -0.0146067 0.0000000 -4.0102046 11 Sb -2.1717422 0.0000000 0.0326437 0.0000000 -1.0869344 0.0000000 0.0146067 0.0000000 -4.0102046 12 Sb -2.1717422 0.0000000 0.0326437 0.0000000 -1.0869344 0.0000000 0.0146067 0.0000000 -4.0102046 13 Sb -2.0924470 0.0000000 -0.2073933 0.0000000 -1.0589050 0.0000000 -0.2048222 0.0000000 -1.4023510 14 Sb -2.0924470 0.0000000 0.2073933 0.0000000 -1.0589050 0.0000000 0.2048222 0.0000000 -1.4023510 15 Sb -2.0924470 0.0000000 -0.2073933 0.0000000 -1.0589050 0.0000000 -0.2048222 0.0000000 -1.4023510 16 Sb -2.0924470 0.0000000 0.2073933 0.0000000 -1.0589050 0.0000000 0.2048222 0.0000000 -1.4023510 17 Sb -2.1527710 0.0000000 0.2053465 0.0000000 -1.0147219 0.0000000 0.1270985 0.0000000 -1.4271496 18 Sb -2.1527710 0.0000000 -0.2053465 0.0000000 -1.0147219 0.0000000 -0.1270985 0.0000000 -1.4271496 19 Sb -2.1527710 0.0000000 0.2053465 0.0000000 -1.0147219 0.0000000 0.1270985 0.0000000 -1.4271496 20 Sb -1.8736051 0.0000000 -0.0019248 0.0000000 -1.0609406 0.0000000 -0.0143879 0.0000000 -4.5077875 21 Sb -1.8736051 0.0000000 0.0019248 0.0000000 -1.0609406 0.0000000 0.0143879 0.0000000 -4.5077875 22 Sb -1.8736051 0.0000000 -0.0019248 0.0000000 -1.0609406 0.0000000 -0.0143879 0.0000000 -4.5077875 23 Sb -2.1717422 0.0000000 -0.0326437 0.0000000 -1.0869344 0.0000000 -0.0146067 0.0000000 -4.0102046 24 Sb -1.8736051 0.0000000 0.0019248 0.0000000 -1.0609406 0.0000000 0.0143879 0.0000000 -4.5077875 25 Cs 1.3537637 -0.0869567 -0.0101889 -0.1041747 1.3638203 -0.0115796 -0.0162504 -0.0157536 1.4580332 26 Cs 1.3537637 -0.0869567 0.0101889 -0.1041747 1.3638203 0.0115796 0.0162504 0.0157536 1.4580332 27 Cs 1.3537637 0.0869567 -0.0101889 0.1041747 1.3638203 0.0115796 -0.0162504 0.0157536 1.4580332 28 Cs 1.3537637 0.0869567 0.0101889 0.1041747 1.3638203 -0.0115796 0.0162504 -0.0157536 1.4580332 29 Cs 1.3537637 -0.0869567 -0.0101889 -0.1041747 1.3638203 -0.0115796 -0.0162504 -0.0157536 1.4580332 30 Cs 1.3537637 -0.0869567 0.0101889 -0.1041747 1.3638203 0.0115796 0.0162504 0.0157536 1.4580332 31 Cs 1.3537637 0.0869567 -0.0101889 0.1041747 1.3638203 0.0115796 -0.0162504 0.0157536 1.4580332 32 Cs 1.3537637 0.0869567 0.0101889 0.1041747 1.3638203 -0.0115796 0.0162504 -0.0157536 1.4580332 33 Cs 1.4558699 -0.0183492 0.0062664 0.0824996 1.3063950 0.0108245 0.0324646 0.0127563 1.5033291 34 Cs 1.4558699 -0.0183492 -0.0062664 0.0824996 1.3063950 -0.0108245 -0.0324646 -0.0127563 1.5033291 35 Cs 1.4558699 0.0183492 0.0062664 -0.0824996 1.3063950 -0.0108245 0.0324646 -0.0127563 1.5033291 36 Cs 1.4558699 0.0183492 -0.0062664 -0.0824996 1.3063950 0.0108245 -0.0324646 0.0127563 1.5033291 37 Cs 1.4558699 -0.0183492 0.0062664 0.0824996 1.3063950 0.0108245 0.0324646 0.0127563 1.5033291 38 Cs 1.4558699 -0.0183492 -0.0062664 0.0824996 1.3063950 -0.0108245 -0.0324646 -0.0127563 1.5033291 39 Cs 1.4558699 0.0183492 0.0062664 -0.0824996 1.3063950 -0.0108245 0.0324646 -0.0127563 1.5033291 40 Cs 1.4558699 0.0183492 -0.0062664 -0.0824996 1.3063950 0.0108245 -0.0324646 0.0127563 1.5033291 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 5 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.35, Number of G-points: 287, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 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 0.435 ( 0.000 0.000 0.000) 0.000 0.455 ( 0.000 0.000 0.000) 0.000 0.585 ( 0.000 0.000 0.000) 0.000 0.610 ( 0.000 0.000 0.000) 0.000 0.709 ( 0.000 0.000 0.000) 0.000 0.730 ( 0.000 0.000 0.000) 0.000 0.765 ( 0.000 0.000 0.000) 0.000 0.809 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.822 ( 0.000 0.000 0.000) 0.000 0.844 ( 0.000 0.000 0.000) 0.000 0.857 ( 0.000 0.000 0.000) 0.000 0.907 ( 0.000 0.000 0.000) 0.000 0.921 ( 0.000 0.000 0.000) 0.000 0.926 ( 0.000 0.000 0.000) 0.000 0.955 ( 0.000 0.000 0.000) 0.000 0.993 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 1.029 ( 0.000 0.000 0.000) 0.000 1.063 ( 0.000 0.000 0.000) 0.000 1.087 ( 0.000 0.000 0.000) 0.000 1.106 ( 0.000 0.000 0.000) 0.000 1.138 ( 0.000 0.000 0.000) 0.000 1.150 ( 0.000 0.000 0.000) 0.000 1.151 ( 0.000 0.000 0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 1.227 ( 0.000 0.000 0.000) 0.000 1.247 ( 0.000 0.000 0.000) 0.000 1.256 ( 0.000 0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.319 ( 0.000 0.000 0.000) 0.000 1.356 ( 0.000 0.000 0.000) 0.000 1.366 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.598 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.698 ( 0.000 0.000 0.000) 0.000 1.698 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.727 ( 0.000 0.000 0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 1.837 ( 0.000 0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.070 ( 0.000 0.000 0.000) 0.000 2.076 ( 0.000 0.000 0.000) 0.000 2.114 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.121 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.226 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.330 ( 0.000 0.000 0.000) 0.000 2.362 ( 0.000 0.000 0.000) 0.000 2.366 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.637 ( 0.000 0.000 0.000) 0.000 2.637 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.825 ( 0.000 0.000 0.000) 0.000 2.825 ( 0.000 0.000 0.000) 0.000 3.860 ( 0.000 0.000 0.000) 0.000 3.864 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.896 ( 0.000 0.000 0.000) 0.000 4.342 ( 0.000 0.000 0.000) 0.000 4.345 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.353 ( 0.000 0.000 0.000) 0.000 4.430 ( 0.000 0.000 0.000) 0.000 4.432 ( 0.000 0.000 0.000) 0.000 4.441 ( 0.000 0.000 0.000) 0.000 4.441 ( 0.000 0.000 0.000) 0.000 6.450 ( 0.000 0.000 0.000) 0.000 6.453 ( 0.000 0.000 0.000) 0.000 6.455 ( 0.000 0.000 0.000) 0.000 6.457 ( 0.000 0.000 0.000) 0.000 6.486 ( 0.000 0.000 0.000) 0.000 6.503 ( 0.000 0.000 0.000) 0.000 6.517 ( 0.000 0.000 0.000) 0.000 6.531 ( 0.000 0.000 0.000) 0.000 6.923 ( 0.000 0.000 0.000) 0.000 6.926 ( 0.000 0.000 0.000) 0.000 6.932 ( 0.000 0.000 0.000) 0.000 6.933 ( 0.000 0.000 0.000) 0.000 7.188 ( 0.000 0.000 0.000) 0.000 7.227 ( 0.000 0.000 0.000) 0.000 7.271 ( 0.000 0.000 0.000) 0.000 7.292 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.189 ( 9.914 0.000 0.000) 9.914 0.196 ( 10.068 0.000 0.000) 10.068 0.359 ( -8.088 0.000 0.000) 8.088 0.361 ( -7.223 0.000 0.000) 7.223 0.421 ( 21.434 0.000 0.000) 21.434 0.627 ( 2.547 0.000 0.000) 2.547 0.638 ( 1.908 0.000 0.000) 1.908 0.696 ( -0.659 0.000 0.000) 0.659 0.716 ( -1.650 0.000 0.000) 1.650 0.744 ( -10.363 0.000 0.000) 10.363 0.787 ( 1.847 0.000 0.000) 1.847 0.816 ( -0.285 0.000 0.000) 0.285 0.819 ( -1.237 0.000 0.000) 1.237 0.823 ( -1.114 0.000 0.000) 1.114 0.858 ( 1.865 0.000 0.000) 1.865 0.912 ( 0.656 0.000 0.000) 0.656 0.925 ( -0.406 0.000 0.000) 0.406 0.928 ( -4.609 0.000 0.000) 4.609 0.966 ( 2.571 0.000 0.000) 2.571 0.985 ( -0.384 0.000 0.000) 0.384 0.987 ( -0.332 0.000 0.000) 0.332 0.999 ( 0.075 0.000 0.000) 0.075 0.999 ( 0.007 0.000 0.000) 0.007 1.003 ( -4.457 0.000 0.000) 4.457 1.037 ( 4.501 0.000 0.000) 4.501 1.078 ( 2.302 0.000 0.000) 2.302 1.119 ( -2.349 0.000 0.000) 2.349 1.148 ( -3.390 0.000 0.000) 3.390 1.195 ( 1.351 0.000 0.000) 1.351 1.195 ( 2.210 0.000 0.000) 2.210 1.198 ( -1.600 0.000 0.000) 1.600 1.212 ( 3.514 0.000 0.000) 3.514 1.232 ( -1.625 0.000 0.000) 1.625 1.253 ( -0.224 0.000 0.000) 0.224 1.254 ( -0.177 0.000 0.000) 0.177 1.318 ( -5.045 0.000 0.000) 5.045 1.347 ( 1.159 0.000 0.000) 1.159 1.391 ( 1.077 0.000 0.000) 1.077 1.396 ( -3.431 0.000 0.000) 3.431 1.400 ( -0.101 0.000 0.000) 0.101 1.437 ( 2.991 0.000 0.000) 2.991 1.451 ( 4.001 0.000 0.000) 4.001 1.471 ( -0.994 0.000 0.000) 0.994 1.502 ( -1.241 0.000 0.000) 1.241 1.583 ( 0.599 0.000 0.000) 0.599 1.593 ( -0.128 0.000 0.000) 0.128 1.625 ( 4.006 0.000 0.000) 4.006 1.645 ( -0.240 0.000 0.000) 0.240 1.650 ( -0.459 0.000 0.000) 0.459 1.690 ( -0.444 0.000 0.000) 0.444 1.694 ( -0.971 0.000 0.000) 0.971 1.700 ( -2.838 0.000 0.000) 2.838 1.758 ( 3.722 0.000 0.000) 3.722 1.768 ( 2.613 0.000 0.000) 2.613 1.815 ( -2.228 0.000 0.000) 2.228 1.818 ( -2.450 0.000 0.000) 2.450 1.843 ( 0.364 0.000 0.000) 0.364 1.846 ( 0.011 0.000 0.000) 0.011 1.924 ( 2.509 0.000 0.000) 2.509 1.978 ( 1.057 0.000 0.000) 1.057 1.979 ( 3.316 0.000 0.000) 3.316 1.980 ( -3.066 0.000 0.000) 3.066 2.013 ( -2.319 0.000 0.000) 2.319 2.020 ( -0.993 0.000 0.000) 0.993 2.079 ( 1.295 0.000 0.000) 1.295 2.112 ( -0.214 0.000 0.000) 0.214 2.114 ( -0.042 0.000 0.000) 0.042 2.131 ( -3.230 0.000 0.000) 3.230 2.165 ( -0.326 0.000 0.000) 0.326 2.166 ( 2.002 0.000 0.000) 2.002 2.174 ( -0.854 0.000 0.000) 0.854 2.208 ( -1.842 0.000 0.000) 1.842 2.231 ( 1.756 0.000 0.000) 1.756 2.252 ( -0.431 0.000 0.000) 0.431 2.283 ( 2.642 0.000 0.000) 2.642 2.319 ( -1.237 0.000 0.000) 1.237 2.362 ( -0.092 0.000 0.000) 0.092 2.363 ( -0.221 0.000 0.000) 0.221 2.370 ( 0.199 0.000 0.000) 0.199 2.372 ( 0.070 0.000 0.000) 0.070 2.637 ( 0.028 0.000 0.000) 0.028 2.637 ( 0.001 0.000 0.000) 0.001 2.647 ( 0.411 0.000 0.000) 0.411 2.655 ( -0.195 0.000 0.000) 0.195 2.655 ( -0.066 0.000 0.000) 0.066 2.655 ( -0.167 0.000 0.000) 0.167 2.672 ( 0.214 0.000 0.000) 0.214 2.676 ( -0.207 0.000 0.000) 0.207 2.799 ( 0.659 0.000 0.000) 0.659 2.813 ( -0.712 0.000 0.000) 0.712 2.826 ( 0.047 0.000 0.000) 0.047 2.827 ( -0.003 0.000 0.000) 0.003 3.857 ( -0.294 0.000 0.000) 0.294 3.857 ( -0.246 0.000 0.000) 0.246 3.889 ( 0.574 0.000 0.000) 0.574 3.895 ( -0.128 0.000 0.000) 0.128 4.343 ( 0.157 0.000 0.000) 0.157 4.345 ( -0.019 0.000 0.000) 0.019 4.352 ( -0.030 0.000 0.000) 0.030 4.352 ( -0.070 0.000 0.000) 0.070 4.430 ( 0.106 0.000 0.000) 0.106 4.433 ( -0.172 0.000 0.000) 0.172 4.441 ( 0.035 0.000 0.000) 0.035 4.441 ( 0.005 0.000 0.000) 0.005 6.451 ( 0.105 0.000 0.000) 0.105 6.453 ( -0.018 0.000 0.000) 0.018 6.455 ( 0.017 0.000 0.000) 0.017 6.456 ( -0.093 0.000 0.000) 0.093 6.490 ( 0.425 0.000 0.000) 0.425 6.499 ( -0.439 0.000 0.000) 0.439 6.520 ( 0.360 0.000 0.000) 0.360 6.528 ( -0.357 0.000 0.000) 0.357 6.924 ( 0.076 0.000 0.000) 0.076 6.925 ( -0.053 0.000 0.000) 0.053 6.933 ( 0.004 0.000 0.000) 0.004 6.933 ( -0.027 0.000 0.000) 0.027 7.238 ( 1.016 0.000 0.000) 1.016 7.259 ( -1.080 0.000 0.000) 1.080 7.300 ( 0.657 0.000 0.000) 0.657 7.312 ( -0.507 0.000 0.000) 0.507 ======================= Grid point 3 (3/24) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.198 ( 0.000 10.669 0.000) 10.669 0.201 ( 0.000 10.902 0.000) 10.902 0.414 ( 0.000 21.518 0.000) 21.518 0.484 ( 0.000 5.060 0.000) 5.060 0.520 ( 0.000 6.330 0.000) 6.330 0.608 ( 0.000 -1.355 0.000) 1.355 0.631 ( 0.000 3.813 0.000) 3.813 0.734 ( 0.000 -7.108 0.000) 7.108 0.739 ( 0.000 1.273 0.000) 1.273 0.744 ( 0.000 3.482 0.000) 3.482 0.753 ( 0.000 -0.262 0.000) 0.262 0.799 ( 0.000 -2.810 0.000) 2.810 0.837 ( 0.000 -0.857 0.000) 0.857 0.840 ( 0.000 0.487 0.000) 0.487 0.840 ( 0.000 2.605 0.000) 2.605 0.891 ( 0.000 -4.834 0.000) 4.834 0.923 ( 0.000 1.546 0.000) 1.546 0.947 ( 0.000 -0.676 0.000) 0.676 0.970 ( 0.000 -0.226 0.000) 0.226 0.975 ( 0.000 2.321 0.000) 2.321 0.983 ( 0.000 -1.049 0.000) 1.049 0.993 ( 0.000 -0.087 0.000) 0.087 1.016 ( 0.000 1.742 0.000) 1.742 1.052 ( 0.000 -2.246 0.000) 2.246 1.073 ( 0.000 -5.014 0.000) 5.014 1.079 ( 0.000 2.840 0.000) 2.840 1.081 ( 0.000 0.943 0.000) 0.943 1.124 ( 0.000 2.162 0.000) 2.162 1.145 ( 0.000 -0.184 0.000) 0.184 1.148 ( 0.000 -0.868 0.000) 0.868 1.200 ( 0.000 -3.197 0.000) 3.197 1.210 ( 0.000 -0.420 0.000) 0.420 1.248 ( 0.000 0.241 0.000) 0.241 1.261 ( 0.000 -2.164 0.000) 2.164 1.274 ( 0.000 0.731 0.000) 0.731 1.341 ( 0.000 2.479 0.000) 2.479 1.342 ( 0.000 -1.036 0.000) 1.036 1.366 ( 0.000 -0.115 0.000) 0.115 1.389 ( 0.000 -1.322 0.000) 1.322 1.421 ( 0.000 4.603 0.000) 4.603 1.431 ( 0.000 3.543 0.000) 3.543 1.441 ( 0.000 0.195 0.000) 0.195 1.488 ( 0.000 -2.162 0.000) 2.162 1.494 ( 0.000 -0.248 0.000) 0.248 1.572 ( 0.000 0.617 0.000) 0.617 1.580 ( 0.000 0.036 0.000) 0.036 1.589 ( 0.000 -0.546 0.000) 0.546 1.611 ( 0.000 -2.280 0.000) 2.280 1.677 ( 0.000 -0.130 0.000) 0.130 1.679 ( 0.000 -1.359 0.000) 1.359 1.684 ( 0.000 -1.838 0.000) 1.838 1.716 ( 0.000 -1.320 0.000) 1.320 1.734 ( 0.000 0.613 0.000) 0.613 1.740 ( 0.000 1.126 0.000) 1.126 1.741 ( 0.000 -7.170 0.000) 7.170 1.808 ( 0.000 -1.573 0.000) 1.573 1.814 ( 0.000 -1.575 0.000) 1.575 1.829 ( 0.000 -3.210 0.000) 3.210 1.903 ( 0.000 0.741 0.000) 0.741 1.923 ( 0.000 1.293 0.000) 1.293 1.943 ( 0.000 -2.523 0.000) 2.523 2.032 ( 0.000 0.679 0.000) 0.679 2.033 ( 0.000 0.739 0.000) 0.739 2.044 ( 0.000 -3.474 0.000) 3.474 2.061 ( 0.000 -0.421 0.000) 0.421 2.073 ( 0.000 1.666 0.000) 1.666 2.109 ( 0.000 -1.659 0.000) 1.659 2.113 ( 0.000 -4.510 0.000) 4.510 2.125 ( 0.000 1.882 0.000) 1.882 2.131 ( 0.000 -1.789 0.000) 1.789 2.135 ( 0.000 1.003 0.000) 1.003 2.231 ( 0.000 0.193 0.000) 0.193 2.281 ( 0.000 3.742 0.000) 3.742 2.289 ( 0.000 6.880 0.000) 6.880 2.290 ( 0.000 3.200 0.000) 3.200 2.365 ( 0.000 -0.166 0.000) 0.166 2.370 ( 0.000 0.311 0.000) 0.311 2.373 ( 0.000 0.469 0.000) 0.469 2.374 ( 0.000 1.925 0.000) 1.925 2.617 ( 0.000 -1.882 0.000) 1.882 2.618 ( 0.000 -1.190 0.000) 1.190 2.625 ( 0.000 -1.346 0.000) 1.346 2.629 ( 0.000 -1.305 0.000) 1.305 2.637 ( 0.000 -1.313 0.000) 1.313 2.675 ( 0.000 1.321 0.000) 1.321 2.684 ( 0.000 1.315 0.000) 1.315 2.691 ( 0.000 0.859 0.000) 0.859 2.697 ( 0.000 0.699 0.000) 0.699 2.797 ( 0.000 0.481 0.000) 0.481 2.824 ( 0.000 -0.165 0.000) 0.165 2.825 ( 0.000 0.339 0.000) 0.339 2.849 ( 0.000 -0.266 0.000) 0.266 3.862 ( 0.000 -0.168 0.000) 0.168 3.864 ( 0.000 0.365 0.000) 0.365 3.874 ( 0.000 -0.491 0.000) 0.491 3.892 ( 0.000 -0.357 0.000) 0.357 4.343 ( 0.000 0.112 0.000) 0.112 4.346 ( 0.000 0.085 0.000) 0.085 4.351 ( 0.000 -0.103 0.000) 0.103 4.352 ( 0.000 -0.076 0.000) 0.076 4.430 ( 0.000 0.090 0.000) 0.090 4.433 ( 0.000 0.093 0.000) 0.093 4.439 ( 0.000 -0.139 0.000) 0.139 4.440 ( 0.000 -0.084 0.000) 0.084 6.451 ( 0.000 0.071 0.000) 0.071 6.453 ( 0.000 0.058 0.000) 0.058 6.455 ( 0.000 -0.039 0.000) 0.039 6.457 ( 0.000 -0.035 0.000) 0.035 6.488 ( 0.000 0.300 0.000) 0.300 6.506 ( 0.000 0.275 0.000) 0.275 6.514 ( 0.000 -0.328 0.000) 0.328 6.529 ( 0.000 -0.293 0.000) 0.293 6.924 ( 0.000 0.091 0.000) 0.091 6.926 ( 0.000 0.055 0.000) 0.055 6.931 ( 0.000 -0.067 0.000) 0.067 6.932 ( 0.000 -0.104 0.000) 0.104 7.192 ( 0.000 0.391 0.000) 0.391 7.224 ( 0.000 -0.400 0.000) 0.400 7.270 ( 0.000 -0.074 0.000) 0.074 7.287 ( 0.000 -0.472 0.000) 0.472 ======================= Grid point 4 (4/24) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.282 ( 7.142 7.943 0.000) 10.682 0.333 ( 8.046 8.459 0.000) 11.675 0.417 ( -6.373 5.639 0.000) 8.510 0.457 ( -5.640 8.419 0.000) 10.133 0.531 ( 11.664 12.105 0.000) 16.810 0.639 ( 2.967 -0.912 0.000) 3.104 0.649 ( 0.976 1.466 0.000) 1.761 0.705 ( -3.668 -0.493 0.000) 3.701 0.731 ( -0.558 3.528 0.000) 3.572 0.768 ( 1.527 -1.076 0.000) 1.868 0.768 ( 2.310 -6.117 0.000) 6.539 0.791 ( -2.980 0.443 0.000) 3.013 0.798 ( -2.495 2.652 0.000) 3.642 0.820 ( -1.464 -0.846 0.000) 1.691 0.837 ( -0.768 0.949 0.000) 1.220 0.856 ( -3.124 -4.056 0.000) 5.120 0.937 ( 1.175 1.302 0.000) 1.754 0.955 ( 0.165 -1.619 0.000) 1.627 0.959 ( -1.265 1.398 0.000) 1.885 0.980 ( -3.435 -0.914 0.000) 3.554 0.995 ( 2.965 1.235 0.000) 3.212 1.008 ( 0.688 0.882 0.000) 1.119 1.014 ( 1.696 0.032 0.000) 1.696 1.030 ( -0.642 1.950 0.000) 2.053 1.056 ( 1.398 2.662 0.000) 3.006 1.093 ( 1.667 1.222 0.000) 2.067 1.104 ( -2.261 0.448 0.000) 2.305 1.156 ( -2.328 0.195 0.000) 2.336 1.162 ( 2.100 -2.819 0.000) 3.515 1.183 ( 5.574 -1.725 0.000) 5.835 1.189 ( -1.977 0.002 0.000) 1.977 1.206 ( 0.504 -0.118 0.000) 0.517 1.240 ( -1.474 -0.532 0.000) 1.567 1.245 ( 1.357 -2.383 0.000) 2.742 1.266 ( -0.801 0.072 0.000) 0.804 1.285 ( -4.168 -1.839 0.000) 4.556 1.342 ( -0.165 -0.543 0.000) 0.568 1.357 ( -0.178 -1.039 0.000) 1.054 1.391 ( -0.134 -0.689 0.000) 0.702 1.410 ( 1.969 0.886 0.000) 2.159 1.418 ( -2.793 -0.102 0.000) 2.795 1.444 ( -1.781 -0.707 0.000) 1.917 1.502 ( 2.300 1.500 0.000) 2.746 1.515 ( 0.578 -0.793 0.000) 0.982 1.565 ( -0.576 -1.822 0.000) 1.911 1.572 ( -0.911 -1.658 0.000) 1.892 1.633 ( 1.004 -0.638 0.000) 1.190 1.635 ( 1.609 0.719 0.000) 1.763 1.651 ( 2.440 0.831 0.000) 2.578 1.682 ( 0.102 -1.420 0.000) 1.424 1.692 ( -0.833 -1.687 0.000) 1.881 1.710 ( -2.346 0.560 0.000) 2.412 1.733 ( 1.206 -0.956 0.000) 1.539 1.742 ( -0.109 -4.760 0.000) 4.761 1.771 ( 2.770 -0.963 0.000) 2.933 1.812 ( -0.065 -1.965 0.000) 1.966 1.816 ( 0.132 -1.668 0.000) 1.674 1.821 ( -1.320 -1.928 0.000) 2.337 1.901 ( 0.911 -1.318 0.000) 1.602 1.926 ( -1.394 -2.667 0.000) 3.009 1.960 ( 3.052 0.771 0.000) 3.148 2.014 ( -2.233 -0.324 0.000) 2.257 2.034 ( 0.177 2.172 0.000) 2.179 2.047 ( -0.898 1.471 0.000) 1.724 2.063 ( -0.047 0.103 0.000) 0.114 2.064 ( -0.584 -1.450 0.000) 1.563 2.113 ( 0.179 -0.151 0.000) 0.234 2.117 ( -0.455 0.141 0.000) 0.476 2.157 ( 3.806 -3.656 0.000) 5.277 2.159 ( 1.826 -0.656 0.000) 1.940 2.201 ( 3.439 -2.709 0.000) 4.378 2.221 ( -0.679 0.135 0.000) 0.692 2.264 ( -0.375 5.286 0.000) 5.299 2.275 ( -1.134 6.597 0.000) 6.693 2.316 ( 2.638 2.444 0.000) 3.596 2.363 ( -0.348 -0.076 0.000) 0.356 2.368 ( -0.087 0.640 0.000) 0.646 2.370 ( -0.152 0.978 0.000) 0.990 2.373 ( 0.025 0.231 0.000) 0.232 2.450 ( -10.852 5.205 0.000) 12.035 2.618 ( 0.027 -1.217 0.000) 1.217 2.619 ( -0.079 -1.218 0.000) 1.221 2.627 ( 0.174 -1.382 0.000) 1.393 2.629 ( -0.060 -1.375 0.000) 1.376 2.676 ( 0.113 1.332 0.000) 1.337 2.680 ( -0.326 1.364 0.000) 1.403 2.689 ( 0.059 1.092 0.000) 1.093 2.690 ( -0.073 0.927 0.000) 0.930 2.804 ( 0.632 0.446 0.000) 0.774 2.817 ( -0.747 0.411 0.000) 0.853 2.825 ( 0.160 -0.060 0.000) 0.171 2.830 ( -0.415 0.262 0.000) 0.490 3.857 ( -0.160 0.056 0.000) 0.170 3.859 ( -0.321 0.274 0.000) 0.422 3.882 ( 0.476 -0.666 0.000) 0.819 3.888 ( -0.239 -0.607 0.000) 0.652 4.344 ( 0.138 0.089 0.000) 0.164 4.346 ( -0.024 0.071 0.000) 0.075 4.351 ( -0.013 -0.082 0.000) 0.083 4.351 ( -0.066 -0.064 0.000) 0.092 4.431 ( 0.097 0.085 0.000) 0.129 4.433 ( -0.098 0.043 0.000) 0.107 4.440 ( 0.037 -0.136 0.000) 0.141 4.440 ( -0.008 -0.115 0.000) 0.115 6.452 ( 0.092 0.056 0.000) 0.108 6.453 ( -0.022 0.048 0.000) 0.053 6.455 ( 0.025 -0.028 0.000) 0.037 6.456 ( -0.085 -0.027 0.000) 0.089 6.493 ( 0.420 0.295 0.000) 0.513 6.501 ( -0.431 0.281 0.000) 0.514 6.517 ( 0.367 -0.321 0.000) 0.487 6.525 ( -0.366 -0.303 0.000) 0.475 6.925 ( 0.064 0.078 0.000) 0.101 6.926 ( -0.046 0.059 0.000) 0.075 6.932 ( 0.005 -0.099 0.000) 0.100 6.932 ( 0.004 -0.107 0.000) 0.107 7.235 ( 1.175 -0.260 0.000) 1.203 7.258 ( -1.110 -0.046 0.000) 1.111 7.269 ( 2.751 -2.784 0.000) 3.914 7.289 ( -0.099 -1.054 0.000) 1.059 ======================= Grid point 6 (5/24) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 0.000 9.455 0.000) 9.455 0.393 ( 0.000 10.128 0.000) 10.128 0.533 ( 0.000 -6.694 0.000) 6.694 0.562 ( 0.000 -7.481 0.000) 7.481 0.602 ( 0.000 7.350 0.000) 7.350 0.679 ( 0.000 6.013 0.000) 6.013 0.687 ( 0.000 2.532 0.000) 2.532 0.696 ( 0.000 4.000 0.000) 4.000 0.740 ( 0.000 -3.277 0.000) 3.277 0.759 ( 0.000 -2.018 0.000) 2.018 0.760 ( 0.000 -0.675 0.000) 0.675 0.795 ( 0.000 -1.303 0.000) 1.303 0.826 ( 0.000 2.386 0.000) 2.386 0.846 ( 0.000 3.707 0.000) 3.707 0.849 ( 0.000 0.519 0.000) 0.519 0.871 ( 0.000 -1.166 0.000) 1.166 0.944 ( 0.000 1.591 0.000) 1.591 0.950 ( 0.000 0.947 0.000) 0.947 0.976 ( 0.000 3.263 0.000) 3.263 0.989 ( 0.000 0.490 0.000) 0.490 0.989 ( 0.000 1.906 0.000) 1.906 0.994 ( 0.000 0.131 0.000) 0.131 1.007 ( 0.000 -1.998 0.000) 1.998 1.032 ( 0.000 2.244 0.000) 2.244 1.061 ( 0.000 3.115 0.000) 3.115 1.117 ( 0.000 -2.533 0.000) 2.533 1.118 ( 0.000 1.320 0.000) 1.320 1.119 ( 0.000 -5.029 0.000) 5.029 1.121 ( 0.000 1.891 0.000) 1.891 1.141 ( 0.000 0.304 0.000) 0.304 1.172 ( 0.000 1.858 0.000) 1.858 1.197 ( 0.000 -0.957 0.000) 0.957 1.203 ( 0.000 -3.914 0.000) 3.914 1.206 ( 0.000 -9.451 0.000) 9.451 1.270 ( 0.000 2.223 0.000) 2.223 1.317 ( 0.000 -2.211 0.000) 2.211 1.361 ( 0.000 -0.276 0.000) 0.276 1.363 ( 0.000 -0.811 0.000) 0.811 1.407 ( 0.000 4.414 0.000) 4.414 1.447 ( 0.000 -0.540 0.000) 0.540 1.454 ( 0.000 0.261 0.000) 0.261 1.470 ( 0.000 -1.585 0.000) 1.585 1.478 ( 0.000 1.397 0.000) 1.397 1.481 ( 0.000 1.366 0.000) 1.366 1.534 ( 0.000 -3.782 0.000) 3.782 1.541 ( 0.000 -3.693 0.000) 3.693 1.592 ( 0.000 1.062 0.000) 1.062 1.592 ( 0.000 1.193 0.000) 1.193 1.651 ( 0.000 -1.566 0.000) 1.566 1.661 ( 0.000 -1.831 0.000) 1.831 1.670 ( 0.000 -0.609 0.000) 0.609 1.672 ( 0.000 -0.107 0.000) 0.107 1.711 ( 0.000 1.637 0.000) 1.637 1.745 ( 0.000 -0.920 0.000) 0.920 1.751 ( 0.000 1.369 0.000) 1.369 1.783 ( 0.000 -2.056 0.000) 2.056 1.818 ( 0.000 2.507 0.000) 2.507 1.825 ( 0.000 3.296 0.000) 3.296 1.885 ( 0.000 -3.874 0.000) 3.874 1.894 ( 0.000 -2.831 0.000) 2.831 1.950 ( 0.000 1.647 0.000) 1.647 1.983 ( 0.000 -2.371 0.000) 2.371 2.024 ( 0.000 -0.650 0.000) 0.650 2.040 ( 0.000 -1.930 0.000) 1.930 2.056 ( 0.000 0.636 0.000) 0.636 2.059 ( 0.000 0.422 0.000) 0.422 2.073 ( 0.000 -0.832 0.000) 0.832 2.079 ( 0.000 -1.301 0.000) 1.301 2.134 ( 0.000 0.957 0.000) 0.957 2.145 ( 0.000 -0.042 0.000) 0.042 2.180 ( 0.000 3.114 0.000) 3.114 2.222 ( 0.000 -1.384 0.000) 1.384 2.325 ( 0.000 1.070 0.000) 1.070 2.327 ( 0.000 0.865 0.000) 0.865 2.350 ( 0.000 0.976 0.000) 0.976 2.360 ( 0.000 -0.355 0.000) 0.355 2.380 ( 0.000 0.658 0.000) 0.658 2.383 ( 0.000 0.391 0.000) 0.391 2.463 ( 0.000 6.336 0.000) 6.336 2.562 ( 0.000 -4.302 0.000) 4.302 2.602 ( 0.000 -0.402 0.000) 0.402 2.605 ( 0.000 -0.675 0.000) 0.675 2.613 ( 0.000 -0.442 0.000) 0.442 2.615 ( 0.000 -0.716 0.000) 0.716 2.695 ( 0.000 0.727 0.000) 0.727 2.700 ( 0.000 0.118 0.000) 0.118 2.702 ( 0.000 0.620 0.000) 0.620 2.706 ( 0.000 0.203 0.000) 0.203 2.808 ( 0.000 0.660 0.000) 0.660 2.819 ( 0.000 -0.440 0.000) 0.440 2.833 ( 0.000 0.509 0.000) 0.509 2.842 ( 0.000 -0.461 0.000) 0.461 3.860 ( 0.000 0.050 0.000) 0.050 3.865 ( 0.000 -0.451 0.000) 0.451 3.873 ( 0.000 0.589 0.000) 0.589 3.884 ( 0.000 -0.584 0.000) 0.584 4.345 ( 0.000 0.177 0.000) 0.177 4.348 ( 0.000 0.133 0.000) 0.133 4.349 ( 0.000 -0.171 0.000) 0.171 4.350 ( 0.000 -0.127 0.000) 0.127 4.433 ( 0.000 0.164 0.000) 0.164 4.436 ( 0.000 0.146 0.000) 0.146 4.436 ( 0.000 -0.193 0.000) 0.193 4.438 ( 0.000 -0.141 0.000) 0.141 6.452 ( 0.000 0.091 0.000) 0.091 6.454 ( 0.000 -0.072 0.000) 0.072 6.455 ( 0.000 0.088 0.000) 0.088 6.456 ( 0.000 -0.075 0.000) 0.075 6.496 ( 0.000 0.507 0.000) 0.507 6.506 ( 0.000 -0.523 0.000) 0.523 6.513 ( 0.000 0.462 0.000) 0.462 6.521 ( 0.000 -0.472 0.000) 0.472 6.926 ( 0.000 0.154 0.000) 0.154 6.928 ( 0.000 0.096 0.000) 0.096 6.929 ( 0.000 -0.163 0.000) 0.163 6.929 ( 0.000 -0.103 0.000) 0.103 7.202 ( 0.000 0.637 0.000) 0.637 7.214 ( 0.000 -0.643 0.000) 0.643 7.271 ( 0.000 0.188 0.000) 0.188 7.278 ( 0.000 -0.514 0.000) 0.514 ======================= Grid point 7 (6/24) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 4.797 9.125 0.000) 10.309 0.461 ( 6.881 6.543 0.000) 9.496 0.545 ( -5.103 7.790 0.000) 9.313 0.575 ( 4.180 -5.352 0.000) 6.791 0.591 ( -5.369 5.307 0.000) 7.549 0.600 ( 2.798 -7.491 0.000) 7.997 0.669 ( -4.809 -3.167 0.000) 5.758 0.681 ( -3.514 -4.863 0.000) 6.000 0.731 ( 1.662 2.922 0.000) 3.362 0.748 ( 0.027 3.627 0.000) 3.627 0.781 ( 0.514 -1.177 0.000) 1.284 0.786 ( -0.481 0.770 0.000) 0.907 0.829 ( 1.007 1.080 0.000) 1.477 0.848 ( -0.467 1.274 0.000) 1.357 0.848 ( 0.727 2.521 0.000) 2.623 0.869 ( -0.721 0.387 0.000) 0.818 0.956 ( 1.137 3.316 0.000) 3.506 0.968 ( 1.072 2.486 0.000) 2.707 0.983 ( -0.821 0.971 0.000) 1.272 0.994 ( -1.954 2.334 0.000) 3.044 1.001 ( 1.014 -0.049 0.000) 1.015 1.003 ( -0.021 1.688 0.000) 1.688 1.029 ( 4.680 2.408 0.000) 5.263 1.074 ( 0.314 3.275 0.000) 3.290 1.081 ( 5.342 -2.071 0.000) 5.730 1.118 ( -0.354 3.483 0.000) 3.501 1.119 ( -0.295 -3.924 0.000) 3.935 1.138 ( 1.013 0.147 0.000) 1.024 1.140 ( 0.668 -3.269 0.000) 3.337 1.163 ( 3.745 -1.047 0.000) 3.889 1.164 ( -0.814 1.058 0.000) 1.335 1.193 ( -0.155 -1.127 0.000) 1.138 1.197 ( -0.403 -5.587 0.000) 5.601 1.207 ( -0.214 -4.775 0.000) 4.780 1.223 ( -4.352 1.554 0.000) 4.621 1.257 ( -4.842 -1.872 0.000) 5.191 1.347 ( 0.069 1.319 0.000) 1.321 1.375 ( -2.387 2.426 0.000) 3.404 1.379 ( 0.448 -1.460 0.000) 1.528 1.408 ( -2.954 -0.378 0.000) 2.978 1.438 ( -0.439 2.407 0.000) 2.447 1.450 ( -0.874 0.233 0.000) 0.905 1.475 ( 0.502 -2.729 0.000) 2.775 1.489 ( -0.690 -2.513 0.000) 2.606 1.530 ( 1.034 -0.585 0.000) 1.188 1.559 ( -1.734 0.885 0.000) 1.947 1.569 ( 2.071 -4.472 0.000) 4.928 1.610 ( -1.792 -4.443 0.000) 4.791 1.659 ( 0.874 1.891 0.000) 2.083 1.669 ( -0.155 0.542 0.000) 0.564 1.679 ( 2.495 0.436 0.000) 2.532 1.687 ( 1.063 -1.328 0.000) 1.701 1.724 ( -0.864 -0.616 0.000) 1.061 1.736 ( -1.583 1.479 0.000) 2.166 1.736 ( 1.544 -2.137 0.000) 2.636 1.771 ( -1.467 -2.344 0.000) 2.765 1.830 ( 0.734 2.879 0.000) 2.971 1.835 ( 0.410 3.002 0.000) 3.030 1.881 ( -0.340 -1.543 0.000) 1.580 1.881 ( -0.153 -2.382 0.000) 2.387 1.994 ( 3.187 2.317 0.000) 3.940 2.029 ( 0.059 1.961 0.000) 1.961 2.042 ( 3.694 -2.218 0.000) 4.308 2.051 ( 0.370 0.659 0.000) 0.756 2.059 ( 0.122 -0.277 0.000) 0.303 2.064 ( 0.321 -0.114 0.000) 0.340 2.075 ( 0.671 -1.704 0.000) 1.831 2.102 ( 0.061 -3.552 0.000) 3.553 2.142 ( 1.390 1.194 0.000) 1.832 2.167 ( 2.687 -1.237 0.000) 2.958 2.169 ( -1.160 2.714 0.000) 2.952 2.210 ( -1.365 -1.473 0.000) 2.008 2.330 ( 0.922 1.760 0.000) 1.987 2.340 ( 1.562 0.270 0.000) 1.585 2.347 ( -0.411 1.283 0.000) 1.347 2.359 ( -0.243 -0.326 0.000) 0.407 2.383 ( 0.579 0.794 0.000) 0.983 2.386 ( 1.027 0.728 0.000) 1.259 2.421 ( -3.541 4.190 0.000) 5.485 2.478 ( -7.629 -1.452 0.000) 7.766 2.603 ( 0.041 -0.356 0.000) 0.358 2.605 ( -0.297 -0.228 0.000) 0.374 2.606 ( 0.132 -0.736 0.000) 0.747 2.609 ( -0.227 -0.699 0.000) 0.735 2.695 ( 0.103 0.708 0.000) 0.715 2.699 ( -0.299 0.633 0.000) 0.700 2.701 ( 0.036 0.166 0.000) 0.170 2.702 ( -0.135 0.316 0.000) 0.343 2.814 ( 0.541 0.585 0.000) 0.797 2.822 ( 0.373 -0.325 0.000) 0.495 2.826 ( -0.668 0.459 0.000) 0.810 2.832 ( -0.646 -0.134 0.000) 0.660 3.860 ( 0.132 0.307 0.000) 0.334 3.866 ( -0.489 0.497 0.000) 0.698 3.869 ( 0.339 -0.652 0.000) 0.735 3.877 ( -0.506 -0.614 0.000) 0.796 4.346 ( 0.090 0.141 0.000) 0.167 4.348 ( -0.038 0.113 0.000) 0.119 4.349 ( 0.032 -0.136 0.000) 0.140 4.350 ( -0.054 -0.108 0.000) 0.121 4.433 ( 0.078 0.155 0.000) 0.174 4.435 ( -0.068 0.127 0.000) 0.144 4.437 ( 0.054 -0.183 0.000) 0.191 4.438 ( -0.050 -0.147 0.000) 0.155 6.453 ( 0.067 0.072 0.000) 0.098 6.454 ( -0.039 0.071 0.000) 0.081 6.454 ( 0.044 -0.055 0.000) 0.070 6.455 ( -0.065 -0.058 0.000) 0.087 6.500 ( 0.405 0.497 0.000) 0.641 6.508 ( -0.412 0.474 0.000) 0.628 6.510 ( 0.385 -0.512 0.000) 0.640 6.517 ( -0.388 -0.486 0.000) 0.622 6.927 ( 0.040 0.139 0.000) 0.144 6.927 ( -0.029 0.112 0.000) 0.116 6.929 ( 0.017 -0.151 0.000) 0.152 6.930 ( -0.003 -0.132 0.000) 0.132 7.231 ( 1.727 -0.035 0.000) 1.727 7.238 ( 2.437 -0.831 0.000) 2.574 7.260 ( -1.152 0.285 0.000) 1.187 7.270 ( -0.947 -0.865 0.000) 1.283 ======================= Grid point 15 (7/24) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.203 ( 0.000 0.000 11.249) 11.249 0.218 ( 0.000 0.000 11.132) 11.132 0.490 ( 0.000 0.000 3.500) 3.500 0.543 ( 0.000 0.000 23.439) 23.439 0.583 ( 0.000 0.000 0.764) 0.764 0.634 ( 0.000 0.000 1.348) 1.348 0.692 ( 0.000 0.000 -1.206) 1.206 0.693 ( 0.000 0.000 18.077) 18.077 0.735 ( 0.000 0.000 0.624) 0.624 0.781 ( 0.000 0.000 1.283) 1.283 0.799 ( 0.000 0.000 -1.493) 1.493 0.818 ( 0.000 0.000 -0.538) 0.538 0.819 ( 0.000 0.000 -1.194) 1.194 0.844 ( 0.000 0.000 0.308) 0.308 0.921 ( 0.000 0.000 -0.584) 0.584 0.930 ( 0.000 0.000 0.545) 0.545 0.936 ( 0.000 0.000 -1.374) 1.374 0.939 ( 0.000 0.000 8.146) 8.146 0.963 ( 0.000 0.000 2.545) 2.545 1.001 ( 0.000 0.000 0.806) 0.806 1.031 ( 0.000 0.000 4.432) 4.432 1.034 ( 0.000 0.000 3.182) 3.182 1.042 ( 0.000 0.000 4.443) 4.443 1.102 ( 0.000 0.000 0.864) 0.864 1.110 ( 0.000 0.000 3.816) 3.816 1.147 ( 0.000 0.000 -0.375) 0.375 1.154 ( 0.000 0.000 0.018) 0.018 1.159 ( 0.000 0.000 2.149) 2.149 1.181 ( 0.000 0.000 11.810) 11.810 1.193 ( 0.000 0.000 -0.258) 0.258 1.204 ( 0.000 0.000 3.667) 3.667 1.240 ( 0.000 0.000 1.308) 1.308 1.269 ( 0.000 0.000 1.979) 1.979 1.289 ( 0.000 0.000 2.183) 2.183 1.317 ( 0.000 0.000 4.658) 4.658 1.318 ( 0.000 0.000 1.334) 1.334 1.353 ( 0.000 0.000 -2.092) 2.092 1.355 ( 0.000 0.000 -1.239) 1.239 1.381 ( 0.000 0.000 1.854) 1.854 1.389 ( 0.000 0.000 1.746) 1.746 1.426 ( 0.000 0.000 -5.006) 5.006 1.437 ( 0.000 0.000 -0.269) 0.269 1.460 ( 0.000 0.000 -2.287) 2.287 1.486 ( 0.000 0.000 -1.806) 1.806 1.532 ( 0.000 0.000 -0.520) 0.520 1.543 ( 0.000 0.000 -1.498) 1.498 1.627 ( 0.000 0.000 -0.121) 0.121 1.643 ( 0.000 0.000 -3.929) 3.929 1.676 ( 0.000 0.000 -1.949) 1.949 1.687 ( 0.000 0.000 4.296) 4.296 1.712 ( 0.000 0.000 -1.366) 1.366 1.715 ( 0.000 0.000 -0.438) 0.438 1.725 ( 0.000 0.000 0.365) 0.365 1.794 ( 0.000 0.000 1.868) 1.868 1.823 ( 0.000 0.000 -1.348) 1.348 1.828 ( 0.000 0.000 -0.818) 0.818 1.836 ( 0.000 0.000 -0.967) 0.967 1.877 ( 0.000 0.000 0.526) 0.526 1.916 ( 0.000 0.000 1.122) 1.122 1.936 ( 0.000 0.000 0.427) 0.427 1.969 ( 0.000 0.000 0.049) 0.049 2.019 ( 0.000 0.000 0.132) 0.132 2.021 ( 0.000 0.000 -0.444) 0.444 2.053 ( 0.000 0.000 -1.961) 1.961 2.058 ( 0.000 0.000 1.394) 1.394 2.068 ( 0.000 0.000 -0.190) 0.190 2.105 ( 0.000 0.000 -0.827) 0.827 2.112 ( 0.000 0.000 -0.661) 0.661 2.135 ( 0.000 0.000 1.286) 1.286 2.145 ( 0.000 0.000 -3.808) 3.808 2.151 ( 0.000 0.000 -2.064) 2.064 2.154 ( 0.000 0.000 -3.410) 3.410 2.192 ( 0.000 0.000 -1.038) 1.038 2.231 ( 0.000 0.000 0.479) 0.479 2.232 ( 0.000 0.000 -0.178) 0.178 2.324 ( 0.000 0.000 -0.691) 0.691 2.386 ( 0.000 0.000 2.683) 2.683 2.404 ( 0.000 0.000 2.975) 2.975 2.421 ( 0.000 0.000 4.003) 4.003 2.447 ( 0.000 0.000 4.809) 4.809 2.577 ( 0.000 0.000 -5.659) 5.659 2.598 ( 0.000 0.000 -5.079) 5.079 2.599 ( 0.000 0.000 -5.705) 5.705 2.607 ( 0.000 0.000 -5.607) 5.607 2.678 ( 0.000 0.000 4.184) 4.184 2.681 ( 0.000 0.000 4.098) 4.098 2.683 ( 0.000 0.000 3.715) 3.715 2.698 ( 0.000 0.000 3.809) 3.809 2.826 ( 0.000 0.000 2.104) 2.104 2.848 ( 0.000 0.000 1.729) 1.729 2.850 ( 0.000 0.000 1.525) 1.525 2.856 ( 0.000 0.000 1.857) 1.857 3.843 ( 0.000 0.000 -1.494) 1.494 3.847 ( 0.000 0.000 -1.363) 1.363 3.858 ( 0.000 0.000 -1.784) 1.784 3.877 ( 0.000 0.000 -1.684) 1.684 4.263 ( 0.000 0.000 -6.381) 6.381 4.280 ( 0.000 0.000 -6.277) 6.277 4.283 ( 0.000 0.000 -5.960) 5.960 4.283 ( 0.000 0.000 -5.940) 5.940 4.436 ( 0.000 0.000 0.256) 0.256 4.443 ( 0.000 0.000 0.093) 0.093 4.443 ( 0.000 0.000 -0.043) 0.043 4.449 ( 0.000 0.000 0.017) 0.017 6.462 ( 0.000 0.000 1.861) 1.861 6.466 ( 0.000 0.000 2.052) 2.052 6.501 ( 0.000 0.000 3.283) 3.283 6.508 ( 0.000 0.000 3.775) 3.775 6.569 ( 0.000 0.000 3.386) 3.386 6.569 ( 0.000 0.000 4.488) 4.488 6.583 ( 0.000 0.000 6.213) 6.213 6.715 ( 0.000 0.000 1.247) 1.247 6.920 ( 0.000 0.000 -0.590) 0.590 6.927 ( 0.000 0.000 -0.441) 0.441 6.939 ( 0.000 0.000 0.272) 0.272 6.981 ( 0.000 0.000 -1.680) 1.680 7.156 ( 0.000 0.000 -2.866) 2.866 7.193 ( 0.000 0.000 -3.070) 3.070 7.217 ( 0.000 0.000 -4.824) 4.824 7.234 ( 0.000 0.000 -5.280) 5.280 ======================= Grid point 16 (8/24) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.286 ( 6.204 0.000 8.178) 10.265 0.410 ( -6.467 0.000 4.847) 8.082 0.417 ( 14.700 0.000 4.993) 15.525 0.598 ( 6.188 0.000 19.857) 20.799 0.614 ( -7.056 0.000 13.123) 14.900 0.627 ( 2.532 0.000 0.433) 2.569 0.646 ( 0.616 0.000 0.591) 0.854 0.691 ( 0.344 0.000 -0.267) 0.436 0.717 ( -1.681 0.000 0.156) 1.689 0.750 ( -6.371 0.000 4.583) 7.848 0.791 ( 0.716 0.000 1.381) 1.556 0.811 ( -1.107 0.000 -0.008) 1.107 0.821 ( 0.199 0.000 0.407) 0.453 0.830 ( -0.850 0.000 0.701) 1.102 0.928 ( 0.780 0.000 -0.268) 0.825 0.947 ( -0.966 0.000 1.286) 1.608 0.951 ( 0.870 0.000 0.988) 1.317 0.956 ( 0.337 0.000 2.993) 3.012 0.964 ( 2.639 0.000 0.089) 2.641 0.994 ( 0.585 0.000 3.312) 3.364 1.017 ( -2.154 0.000 1.971) 2.920 1.037 ( 0.269 0.000 3.742) 3.752 1.041 ( -0.052 0.000 4.377) 4.377 1.047 ( -5.027 0.000 5.776) 7.657 1.114 ( 1.627 0.000 3.532) 3.889 1.117 ( 0.824 0.000 3.207) 3.311 1.161 ( -0.038 0.000 -0.821) 0.822 1.162 ( -2.401 0.000 1.435) 2.797 1.199 ( 3.540 0.000 0.573) 3.586 1.205 ( -0.116 0.000 3.200) 3.202 1.209 ( -0.785 0.000 1.206) 1.439 1.257 ( -1.516 0.000 2.153) 2.633 1.269 ( 5.111 0.000 6.244) 8.070 1.281 ( -0.278 0.000 2.570) 2.585 1.294 ( -1.829 0.000 3.248) 3.728 1.328 ( 0.974 0.000 -0.414) 1.059 1.345 ( -1.798 0.000 -1.271) 2.202 1.359 ( 1.235 0.000 1.070) 1.634 1.367 ( -2.809 0.000 1.484) 3.177 1.395 ( -2.399 0.000 0.096) 2.401 1.442 ( 2.951 0.000 -0.592) 3.010 1.452 ( 2.229 0.000 -1.456) 2.662 1.464 ( 0.575 0.000 -1.649) 1.746 1.483 ( -1.072 0.000 -1.679) 1.992 1.536 ( 0.068 0.000 -2.730) 2.731 1.554 ( 0.510 0.000 -3.762) 3.796 1.588 ( -0.812 0.000 -0.556) 0.984 1.623 ( -2.671 0.000 -0.946) 2.834 1.677 ( 0.137 0.000 -1.268) 1.275 1.687 ( -1.147 0.000 -0.734) 1.362 1.704 ( 1.896 0.000 3.336) 3.837 1.735 ( -0.687 0.000 1.951) 2.068 1.759 ( 2.350 0.000 -0.651) 2.439 1.780 ( 1.267 0.000 1.308) 1.822 1.802 ( -2.020 0.000 -1.125) 2.313 1.814 ( -1.490 0.000 -0.840) 1.711 1.844 ( 0.461 0.000 -0.262) 0.530 1.855 ( -0.838 0.000 0.911) 1.238 1.933 ( 2.126 0.000 0.842) 2.287 1.971 ( 0.748 0.000 -0.221) 0.780 1.982 ( 0.935 0.000 0.467) 1.045 1.992 ( -0.496 0.000 0.722) 0.876 2.011 ( -2.058 0.000 0.517) 2.122 2.017 ( -0.770 0.000 -0.276) 0.818 2.077 ( 1.229 0.000 -0.230) 1.250 2.104 ( -0.068 0.000 -0.692) 0.695 2.108 ( -0.207 0.000 -0.603) 0.638 2.123 ( 2.760 0.000 -4.956) 5.672 2.128 ( -3.369 0.000 -0.371) 3.389 2.138 ( -0.216 0.000 -2.427) 2.437 2.144 ( -0.241 0.000 -2.607) 2.618 2.157 ( -0.550 0.000 -4.723) 4.755 2.172 ( 2.199 0.000 0.752) 2.324 2.213 ( -1.767 0.000 0.553) 1.852 2.277 ( 2.557 0.000 -0.655) 2.639 2.312 ( -1.252 0.000 -0.710) 1.440 2.392 ( 0.372 0.000 2.904) 2.927 2.398 ( -0.337 0.000 3.197) 3.215 2.442 ( 1.183 0.000 3.846) 4.024 2.451 ( 0.185 0.000 4.308) 4.312 2.581 ( 0.396 0.000 -5.600) 5.614 2.590 ( -0.507 0.000 -5.457) 5.481 2.603 ( 0.188 0.000 -5.436) 5.439 2.606 ( -0.090 0.000 -5.529) 5.530 2.679 ( 0.144 0.000 4.123) 4.125 2.681 ( -0.048 0.000 4.081) 4.082 2.687 ( 0.438 0.000 3.855) 3.880 2.695 ( -0.341 0.000 3.825) 3.840 2.831 ( 0.490 0.000 1.987) 2.047 2.841 ( -0.518 0.000 1.761) 1.836 2.852 ( 0.134 0.000 1.671) 1.677 2.855 ( -0.120 0.000 1.791) 1.795 3.841 ( -0.109 0.000 -1.341) 1.345 3.842 ( -0.239 0.000 -1.252) 1.275 3.866 ( 0.501 0.000 -1.883) 1.949 3.873 ( -0.348 0.000 -1.755) 1.789 4.267 ( 0.399 0.000 -6.340) 6.352 4.276 ( -0.428 0.000 -6.298) 6.312 4.283 ( 0.068 0.000 -5.927) 5.928 4.284 ( -0.022 0.000 -5.984) 5.984 4.438 ( 0.125 0.000 0.181) 0.220 4.441 ( -0.164 0.000 0.084) 0.184 4.445 ( 0.164 0.000 -0.012) 0.164 4.448 ( -0.140 0.000 0.007) 0.140 6.463 ( 0.069 0.000 1.903) 1.904 6.465 ( -0.096 0.000 2.003) 2.006 6.502 ( 0.116 0.000 3.453) 3.455 6.505 ( -0.218 0.000 3.694) 3.701 6.569 ( 0.036 0.000 3.834) 3.834 6.570 ( -0.028 0.000 4.092) 4.092 6.595 ( 1.516 0.000 6.828) 6.994 6.649 ( -4.482 0.000 6.490) 7.887 6.921 ( 0.158 0.000 -0.524) 0.547 6.927 ( -0.311 0.000 -0.425) 0.527 6.936 ( 0.169 0.000 0.337) 0.377 6.948 ( -1.247 0.000 0.603) 1.386 7.199 ( 0.824 0.000 -3.798) 3.887 7.204 ( 1.528 0.000 -5.608) 5.813 7.214 ( 0.126 0.000 -4.839) 4.840 7.230 ( -0.504 0.000 -5.861) 5.883 ======================= Grid point 18 (9/24) ======================= q-point: ( 0.00 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.280 ( 0.000 7.146 7.794) 10.574 0.433 ( 0.000 15.365 6.244) 16.586 0.544 ( 0.000 5.337 3.070) 6.157 0.577 ( 0.000 3.853 14.797) 15.290 0.628 ( 0.000 2.129 5.420) 5.823 0.647 ( 0.000 2.164 1.709) 2.757 0.715 ( 0.000 2.296 6.275) 6.682 0.726 ( 0.000 0.582 -0.780) 0.973 0.731 ( 0.000 3.481 9.193) 9.830 0.780 ( 0.000 0.214 1.676) 1.690 0.783 ( 0.000 -2.857 -0.965) 3.015 0.813 ( 0.000 -1.524 0.984) 1.814 0.833 ( 0.000 3.679 -0.503) 3.714 0.841 ( 0.000 0.207 0.767) 0.794 0.887 ( 0.000 -2.487 6.683) 7.130 0.916 ( 0.000 -1.362 -0.954) 1.663 0.945 ( 0.000 0.227 0.711) 0.746 0.961 ( 0.000 2.731 2.559) 3.743 0.982 ( 0.000 -1.438 0.991) 1.746 0.986 ( 0.000 1.454 0.768) 1.644 1.005 ( 0.000 -3.247 4.521) 5.566 1.043 ( 0.000 -0.888 2.549) 2.700 1.045 ( 0.000 0.259 4.584) 4.591 1.071 ( 0.000 -0.266 2.542) 2.556 1.123 ( 0.000 -3.755 1.761) 4.147 1.129 ( 0.000 1.043 3.601) 3.749 1.143 ( 0.000 0.393 2.725) 2.753 1.154 ( 0.000 0.089 0.711) 0.717 1.183 ( 0.000 1.738 2.288) 2.873 1.196 ( 0.000 -0.019 6.778) 6.778 1.209 ( 0.000 -4.412 1.807) 4.768 1.230 ( 0.000 0.200 2.227) 2.236 1.244 ( 0.000 0.800 -0.091) 0.805 1.279 ( 0.000 -3.214 3.432) 4.702 1.293 ( 0.000 0.477 1.855) 1.916 1.352 ( 0.000 -0.434 -1.217) 1.292 1.352 ( 0.000 -0.280 -1.468) 1.495 1.372 ( 0.000 2.638 2.302) 3.501 1.381 ( 0.000 -1.725 -2.698) 3.202 1.420 ( 0.000 3.996 0.436) 4.019 1.421 ( 0.000 1.032 0.150) 1.043 1.451 ( 0.000 1.502 -1.169) 1.903 1.473 ( 0.000 -1.581 -1.384) 2.101 1.487 ( 0.000 0.884 -1.089) 1.402 1.529 ( 0.000 -0.630 -0.532) 0.824 1.539 ( 0.000 -0.182 -1.067) 1.083 1.612 ( 0.000 -2.801 -3.449) 4.443 1.621 ( 0.000 -0.434 0.584) 0.727 1.670 ( 0.000 -1.351 -1.511) 2.026 1.675 ( 0.000 -0.840 2.414) 2.556 1.706 ( 0.000 -1.431 -0.554) 1.534 1.708 ( 0.000 0.071 0.077) 0.105 1.729 ( 0.000 -0.245 -0.433) 0.498 1.746 ( 0.000 -4.844 0.737) 4.900 1.783 ( 0.000 -0.625 3.592) 3.646 1.804 ( 0.000 -2.338 -0.379) 2.369 1.831 ( 0.000 -1.546 1.544) 2.185 1.847 ( 0.000 -1.368 0.606) 1.496 1.893 ( 0.000 -0.377 -0.734) 0.825 1.930 ( 0.000 0.104 0.864) 0.870 1.948 ( 0.000 -2.703 0.648) 2.779 2.029 ( 0.000 -2.386 -1.106) 2.630 2.031 ( 0.000 0.164 -0.287) 0.331 2.032 ( 0.000 0.895 0.247) 0.929 2.057 ( 0.000 -0.172 -0.417) 0.451 2.069 ( 0.000 0.440 -0.415) 0.605 2.079 ( 0.000 -4.478 -3.062) 5.425 2.096 ( 0.000 -2.509 -0.964) 2.688 2.116 ( 0.000 -0.425 -0.926) 1.019 2.129 ( 0.000 2.525 0.204) 2.534 2.139 ( 0.000 0.399 0.573) 0.698 2.228 ( 0.000 3.969 -3.050) 5.006 2.234 ( 0.000 1.872 -1.292) 2.274 2.256 ( 0.000 3.689 -2.098) 4.244 2.274 ( 0.000 2.742 -1.140) 2.969 2.358 ( 0.000 1.103 -2.944) 3.144 2.395 ( 0.000 0.896 2.890) 3.026 2.429 ( 0.000 0.901 3.723) 3.830 2.437 ( 0.000 2.438 0.463) 2.482 2.443 ( 0.000 0.468 2.469) 2.513 2.578 ( 0.000 0.052 -5.052) 5.052 2.595 ( 0.000 -0.495 -4.714) 4.740 2.595 ( 0.000 -0.234 -4.583) 4.589 2.601 ( 0.000 -0.535 -4.798) 4.828 2.682 ( 0.000 0.474 3.415) 3.448 2.684 ( 0.000 0.226 3.551) 3.559 2.687 ( 0.000 0.360 2.945) 2.967 2.700 ( 0.000 0.104 3.370) 3.372 2.830 ( 0.000 0.409 2.036) 2.077 2.850 ( 0.000 0.251 1.660) 1.679 2.851 ( 0.000 -0.013 1.566) 1.566 2.856 ( 0.000 0.053 1.619) 1.620 3.846 ( 0.000 -0.063 -1.316) 1.318 3.846 ( 0.000 0.310 -1.512) 1.543 3.855 ( 0.000 -0.314 -1.638) 1.668 3.874 ( 0.000 -0.379 -1.667) 1.709 4.265 ( 0.000 0.181 -6.337) 6.340 4.279 ( 0.000 -0.115 -6.158) 6.159 4.282 ( 0.000 -0.076 -6.092) 6.092 4.283 ( 0.000 -0.033 -6.001) 6.001 4.437 ( 0.000 0.061 0.234) 0.242 4.442 ( 0.000 -0.063 -0.008) 0.064 4.443 ( 0.000 0.059 0.086) 0.104 4.448 ( 0.000 -0.077 0.028) 0.082 6.465 ( 0.000 0.349 2.056) 2.085 6.469 ( 0.000 0.353 2.180) 2.208 6.498 ( 0.000 -0.354 3.168) 3.187 6.502 ( 0.000 -0.580 3.642) 3.688 6.570 ( 0.000 0.081 3.656) 3.657 6.573 ( 0.000 0.367 4.877) 4.891 6.581 ( 0.000 -0.123 5.931) 5.932 6.676 ( 0.000 -3.458 4.820) 5.933 6.921 ( 0.000 0.081 -0.533) 0.539 6.926 ( 0.000 -0.083 -0.422) 0.431 6.938 ( 0.000 -0.099 0.218) 0.240 6.957 ( 0.000 -1.625 0.185) 1.635 7.160 ( 0.000 0.332 -2.923) 2.942 7.189 ( 0.000 -0.452 -3.101) 3.133 7.217 ( 0.000 -0.008 -4.765) 4.765 7.231 ( 0.000 -0.341 -5.155) 5.167 ======================= Grid point 19 (10/24) ======================= q-point: ( 0.33 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 6.944 6.059 4.994) 10.482 0.489 ( -4.773 6.842 3.540) 9.062 0.502 ( 6.838 8.941 6.964) 13.236 0.621 ( -4.003 1.484 7.296) 8.453 0.629 ( 4.003 1.925 7.819) 8.992 0.659 ( 2.538 2.824 6.780) 7.771 0.682 ( -1.064 3.398 4.669) 5.872 0.710 ( -1.716 0.190 3.351) 3.770 0.728 ( 0.771 3.770 1.000) 3.976 0.772 ( -0.365 -0.969 0.713) 1.257 0.785 ( -0.294 -0.570 -0.121) 0.653 0.803 ( -3.355 4.369 2.281) 5.962 0.823 ( 0.389 -0.343 1.055) 1.176 0.836 ( -0.592 0.229 1.022) 1.203 0.894 ( 1.563 -3.015 6.248) 7.112 0.934 ( -1.835 -1.389 2.658) 3.516 0.942 ( 0.860 -2.115 1.077) 2.525 0.960 ( -0.529 -0.194 1.041) 1.184 0.976 ( 0.230 1.560 0.578) 1.679 0.992 ( 0.138 1.044 2.255) 2.488 1.006 ( 1.442 0.028 2.995) 3.324 1.047 ( 0.344 0.550 4.114) 4.165 1.060 ( -0.235 1.831 3.244) 3.733 1.082 ( -3.538 1.608 2.896) 4.847 1.095 ( 0.950 -0.202 2.536) 2.716 1.109 ( 1.542 -0.992 1.397) 2.305 1.140 ( 0.805 -2.376 1.078) 2.730 1.167 ( -0.873 0.440 1.971) 2.200 1.192 ( 1.812 0.299 1.726) 2.521 1.201 ( -2.077 -0.486 2.486) 3.276 1.214 ( -0.761 -0.906 0.534) 1.298 1.233 ( 0.357 -1.084 2.639) 2.875 1.258 ( 2.818 -2.813 2.310) 4.604 1.268 ( 0.410 -0.997 2.554) 2.772 1.299 ( 0.094 -0.150 2.880) 2.886 1.307 ( -1.612 -1.783 0.584) 2.474 1.344 ( -0.945 0.111 -0.145) 0.962 1.355 ( -1.177 1.021 1.165) 1.946 1.387 ( 0.030 1.131 0.047) 1.132 1.401 ( -1.445 0.457 0.978) 1.803 1.433 ( -0.410 -0.063 -0.033) 0.416 1.438 ( -0.651 -0.638 -0.899) 1.280 1.493 ( 2.710 1.687 -1.240) 3.424 1.506 ( 0.337 -0.139 -0.577) 0.682 1.525 ( -0.768 -1.059 -1.700) 2.145 1.544 ( -1.276 -1.377 -3.540) 4.007 1.577 ( 0.939 -0.602 -0.625) 1.279 1.614 ( -2.153 -0.883 -0.548) 2.391 1.669 ( 0.563 -0.735 -1.307) 1.602 1.683 ( -0.567 -1.047 -0.969) 1.535 1.701 ( 0.911 -0.502 1.380) 1.728 1.718 ( -0.612 -2.183 0.013) 2.267 1.737 ( 1.233 -0.267 0.379) 1.317 1.749 ( 0.005 -2.473 0.922) 2.640 1.797 ( 1.598 0.195 2.158) 2.692 1.809 ( 0.482 -2.053 -0.190) 2.117 1.825 ( -0.453 -1.583 1.145) 2.006 1.834 ( -1.315 -0.829 0.682) 1.698 1.904 ( 1.448 -1.819 0.494) 2.377 1.935 ( -1.319 -2.626 1.144) 3.154 1.959 ( 2.647 -0.599 -0.136) 2.718 2.011 ( -2.481 -1.022 -0.340) 2.705 2.027 ( 0.002 1.508 -0.333) 1.545 2.037 ( -0.634 0.569 -0.709) 1.108 2.055 ( 0.030 -0.676 -0.791) 1.041 2.060 ( -0.062 -0.062 -0.586) 0.592 2.093 ( 2.171 -2.190 -2.810) 4.172 2.111 ( -0.257 0.124 -0.539) 0.610 2.121 ( 0.422 -2.443 -3.516) 4.303 2.122 ( -0.400 0.982 -1.431) 1.781 2.173 ( 2.621 -0.029 -0.055) 2.622 2.214 ( -1.602 0.734 -0.508) 1.834 2.230 ( -0.031 4.858 -2.804) 5.609 2.239 ( -0.960 4.875 -2.185) 5.428 2.298 ( 1.882 1.648 -1.449) 2.891 2.336 ( -1.994 1.407 -2.727) 3.660 2.401 ( 0.478 0.957 3.054) 3.236 2.412 ( -0.844 1.548 2.828) 3.332 2.443 ( 0.368 -0.203 4.163) 4.184 2.448 ( 0.029 0.096 3.075) 3.077 2.581 ( 0.341 0.006 -4.974) 4.985 2.589 ( -0.396 -0.151 -4.774) 4.793 2.598 ( 0.134 -0.531 -4.638) 4.671 2.600 ( -0.069 -0.518 -4.789) 4.817 2.683 ( 0.056 0.379 3.461) 3.482 2.684 ( -0.010 0.267 3.526) 3.536 2.690 ( 0.344 0.243 3.153) 3.181 2.697 ( -0.305 0.127 3.331) 3.348 2.835 ( 0.462 0.377 1.929) 2.019 2.845 ( -0.479 0.309 1.696) 1.789 2.853 ( 0.111 -0.030 1.680) 1.684 2.855 ( -0.124 0.021 1.655) 1.660 3.842 ( -0.119 0.089 -1.239) 1.248 3.843 ( -0.188 0.256 -1.354) 1.391 3.861 ( 0.456 -0.425 -1.708) 1.818 3.869 ( -0.390 -0.421 -1.645) 1.742 4.269 ( 0.370 0.150 -6.310) 6.322 4.276 ( -0.379 0.072 -6.282) 6.294 4.282 ( 0.082 -0.166 -5.966) 5.969 4.283 ( -0.057 -0.102 -6.029) 6.030 4.438 ( 0.129 0.067 0.169) 0.223 4.441 ( -0.154 0.062 0.081) 0.185 4.444 ( 0.151 -0.069 0.017) 0.167 4.447 ( -0.140 -0.078 0.024) 0.162 6.466 ( 0.075 0.355 2.077) 2.109 6.468 ( -0.094 0.358 2.143) 2.175 6.498 ( 0.062 -0.407 3.327) 3.352 6.500 ( -0.163 -0.522 3.558) 3.600 6.570 ( 0.085 0.159 4.001) 4.005 6.572 ( -0.090 0.313 4.558) 4.570 6.591 ( 1.224 -0.393 6.535) 6.660 6.632 ( -3.171 -1.617 6.935) 7.795 6.922 ( 0.162 0.095 -0.470) 0.506 6.927 ( -0.205 0.029 -0.378) 0.431 6.934 ( 0.076 -0.190 0.242) 0.317 6.943 ( -0.738 -0.485 0.476) 1.003 7.196 ( 0.726 -0.274 -3.535) 3.619 7.197 ( 2.207 -0.566 -5.215) 5.690 7.211 ( -0.475 -0.154 -4.371) 4.400 7.225 ( -0.707 -0.500 -5.476) 5.544 ======================= Grid point 21 (11/24) ======================= q-point: ( 0.00 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 0.000 8.032 4.489) 9.201 0.553 ( 0.000 -5.312 3.527) 6.376 0.614 ( 0.000 4.842 11.277) 12.272 0.653 ( 0.000 5.055 3.299) 6.036 0.685 ( 0.000 3.104 0.506) 3.145 0.704 ( 0.000 -2.487 2.474) 3.508 0.730 ( 0.000 2.551 3.119) 4.030 0.742 ( 0.000 -3.002 2.485) 3.897 0.757 ( 0.000 1.836 1.203) 2.195 0.788 ( 0.000 1.709 7.336) 7.532 0.825 ( 0.000 2.295 1.342) 2.658 0.826 ( 0.000 2.843 2.074) 3.519 0.837 ( 0.000 -0.401 7.169) 7.180 0.860 ( 0.000 1.070 2.279) 2.518 0.878 ( 0.000 -0.091 1.368) 1.372 0.915 ( 0.000 -2.958 7.158) 7.745 0.941 ( 0.000 5.136 -0.026) 5.136 0.953 ( 0.000 1.010 0.250) 1.040 0.989 ( 0.000 -1.244 1.016) 1.606 0.995 ( 0.000 3.432 1.678) 3.820 0.997 ( 0.000 -0.216 2.453) 2.462 1.049 ( 0.000 1.977 0.928) 2.184 1.051 ( 0.000 1.175 4.871) 5.010 1.075 ( 0.000 0.463 3.438) 3.469 1.076 ( 0.000 -0.645 1.566) 1.694 1.110 ( 0.000 -4.477 -0.617) 4.519 1.150 ( 0.000 0.743 1.986) 2.120 1.154 ( 0.000 -2.639 3.668) 4.519 1.166 ( 0.000 -0.067 2.937) 2.938 1.174 ( 0.000 0.193 2.823) 2.829 1.193 ( 0.000 -2.770 2.022) 3.430 1.206 ( 0.000 -2.451 1.493) 2.870 1.240 ( 0.000 -3.830 2.405) 4.522 1.241 ( 0.000 -0.980 3.636) 3.766 1.280 ( 0.000 2.622 -0.655) 2.702 1.334 ( 0.000 -2.888 -1.510) 3.258 1.343 ( 0.000 -0.289 -1.823) 1.846 1.347 ( 0.000 -0.319 -1.457) 1.491 1.415 ( 0.000 1.912 -0.871) 2.101 1.448 ( 0.000 -1.734 -1.914) 2.583 1.451 ( 0.000 1.089 1.717) 2.033 1.453 ( 0.000 1.615 1.284) 2.063 1.493 ( 0.000 2.636 0.862) 2.773 1.496 ( 0.000 0.559 -0.853) 1.020 1.506 ( 0.000 -1.293 0.177) 1.305 1.531 ( 0.000 -1.691 1.758) 2.439 1.567 ( 0.000 -1.332 -2.396) 2.742 1.578 ( 0.000 -2.686 0.464) 2.725 1.659 ( 0.000 -0.603 -0.768) 0.976 1.660 ( 0.000 -0.144 -1.135) 1.144 1.687 ( 0.000 0.639 -1.534) 1.662 1.708 ( 0.000 -1.234 -1.159) 1.693 1.709 ( 0.000 0.164 6.102) 6.104 1.727 ( 0.000 -0.461 3.165) 3.199 1.771 ( 0.000 1.025 0.867) 1.342 1.809 ( 0.000 2.853 -0.978) 3.016 1.812 ( 0.000 -2.300 0.205) 2.310 1.839 ( 0.000 2.049 2.071) 2.914 1.875 ( 0.000 -3.099 -1.442) 3.418 1.892 ( 0.000 -3.184 1.138) 3.381 1.940 ( 0.000 1.228 -0.807) 1.469 1.971 ( 0.000 -2.340 -1.074) 2.575 2.019 ( 0.000 -1.675 -2.039) 2.639 2.020 ( 0.000 -1.333 -0.090) 1.336 2.049 ( 0.000 1.013 -0.290) 1.054 2.058 ( 0.000 0.360 -0.127) 0.382 2.067 ( 0.000 -0.932 -0.942) 1.325 2.068 ( 0.000 -0.505 -0.560) 0.754 2.127 ( 0.000 1.076 -0.396) 1.146 2.141 ( 0.000 -0.332 -0.118) 0.353 2.182 ( 0.000 2.734 0.068) 2.735 2.220 ( 0.000 -1.326 -0.148) 1.334 2.298 ( 0.000 1.605 -2.327) 2.826 2.306 ( 0.000 0.682 -1.691) 1.824 2.322 ( 0.000 3.146 -4.187) 5.238 2.357 ( 0.000 -0.919 -2.692) 2.845 2.414 ( 0.000 1.067 3.199) 3.373 2.431 ( 0.000 -0.715 3.863) 3.929 2.454 ( 0.000 1.715 1.264) 2.130 2.475 ( 0.000 0.089 -3.040) 3.041 2.579 ( 0.000 0.155 -3.979) 3.982 2.585 ( 0.000 -0.456 -3.662) 3.691 2.591 ( 0.000 -0.124 -3.820) 3.822 2.592 ( 0.000 -0.282 -3.783) 3.793 2.688 ( 0.000 0.238 2.652) 2.663 2.690 ( 0.000 0.127 2.444) 2.447 2.694 ( 0.000 0.503 2.249) 2.305 2.700 ( 0.000 -0.111 2.550) 2.553 2.839 ( 0.000 0.520 1.881) 1.951 2.847 ( 0.000 -0.341 1.749) 1.782 2.855 ( 0.000 0.242 1.471) 1.491 2.858 ( 0.000 0.003 1.324) 1.324 3.845 ( 0.000 0.062 -1.249) 1.251 3.848 ( 0.000 -0.294 -1.384) 1.415 3.854 ( 0.000 0.539 -1.575) 1.665 3.865 ( 0.000 -0.573 -1.639) 1.736 4.269 ( 0.000 0.307 -6.234) 6.241 4.275 ( 0.000 -0.303 -6.109) 6.116 4.282 ( 0.000 0.007 -6.202) 6.202 4.282 ( 0.000 -0.032 -6.108) 6.108 4.439 ( 0.000 0.102 0.172) 0.200 4.441 ( 0.000 -0.103 0.079) 0.130 4.445 ( 0.000 0.101 0.069) 0.122 4.447 ( 0.000 -0.111 0.048) 0.121 6.475 ( 0.000 0.625 2.592) 2.667 6.478 ( 0.000 0.526 2.521) 2.575 6.489 ( 0.000 -0.761 3.204) 3.293 6.489 ( 0.000 -0.549 2.863) 2.915 6.572 ( 0.000 0.173 4.365) 4.368 6.576 ( 0.000 -0.178 5.220) 5.224 6.588 ( 0.000 1.073 5.903) 6.000 6.619 ( 0.000 -2.454 6.832) 7.259 6.923 ( 0.000 0.099 -0.408) 0.420 6.924 ( 0.000 -0.103 -0.378) 0.392 6.936 ( 0.000 -0.047 0.146) 0.153 6.938 ( 0.000 -0.458 0.314) 0.555 7.168 ( 0.000 0.561 -3.047) 3.098 7.179 ( 0.000 -0.604 -3.134) 3.191 7.218 ( 0.000 0.189 -4.750) 4.754 7.224 ( 0.000 -0.394 -4.905) 4.921 ======================= Grid point 22 (12/24) ======================= q-point: ( 0.33 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 5.592 5.790 3.050) 8.608 0.581 ( 0.981 -2.346 1.796) 3.113 0.597 ( -2.718 2.148 2.850) 4.485 0.648 ( 1.000 4.025 7.442) 8.520 0.657 ( -2.805 -0.794 3.352) 4.442 0.681 ( -0.335 2.893 4.629) 5.469 0.734 ( 0.210 -0.182 4.360) 4.369 0.737 ( 0.030 0.112 4.889) 4.890 0.784 ( 0.684 2.089 3.035) 3.747 0.790 ( -0.781 2.549 5.809) 6.391 0.816 ( 0.698 1.530 3.206) 3.620 0.835 ( 0.961 1.425 0.860) 1.921 0.838 ( -0.014 -2.142 6.260) 6.617 0.847 ( -0.698 1.264 0.513) 1.532 0.876 ( -1.474 -1.566 3.845) 4.405 0.886 ( -0.641 -1.427 3.770) 4.081 0.951 ( 0.647 5.242 0.427) 5.299 0.958 ( 0.302 4.208 -0.596) 4.261 1.013 ( 1.140 0.516 3.306) 3.535 1.017 ( 1.040 0.320 1.522) 1.871 1.038 ( 2.937 3.382 0.672) 4.529 1.049 ( 0.982 0.020 3.257) 3.402 1.064 ( -0.449 0.049 2.233) 2.278 1.082 ( 0.554 -0.421 2.447) 2.544 1.091 ( 2.980 -0.227 1.971) 3.580 1.116 ( 0.169 -1.588 0.114) 1.601 1.139 ( -0.882 2.044 1.601) 2.742 1.151 ( -1.128 -2.863 2.521) 3.978 1.168 ( -1.403 -0.885 0.149) 1.666 1.170 ( -0.223 -1.809 1.624) 2.442 1.195 ( 0.169 -1.230 2.545) 2.831 1.205 ( 0.571 -4.615 2.272) 5.175 1.234 ( -0.084 -0.203 1.910) 1.922 1.244 ( -0.013 0.204 3.153) 3.159 1.265 ( -0.895 -1.972 0.706) 2.278 1.276 ( -2.552 -1.672 -0.130) 3.054 1.351 ( 1.005 1.463 0.049) 1.776 1.383 ( 0.796 -0.493 -0.154) 0.949 1.393 ( -1.185 1.472 0.649) 1.998 1.423 ( -2.167 1.064 2.035) 3.158 1.435 ( -0.453 1.182 0.297) 1.301 1.444 ( -1.108 -0.477 -1.078) 1.618 1.472 ( -0.990 -1.839 0.582) 2.168 1.486 ( -1.619 -2.212 0.894) 2.883 1.513 ( 0.663 0.176 -0.775) 1.035 1.527 ( -0.388 0.713 -0.808) 1.146 1.547 ( 0.920 -2.223 -0.390) 2.438 1.577 ( -1.449 -3.086 -0.517) 3.448 1.661 ( 0.262 0.031 -0.670) 0.720 1.669 ( -0.435 0.286 -0.339) 0.621 1.674 ( 0.768 -1.207 -0.814) 1.646 1.693 ( -1.017 -1.436 -0.802) 1.934 1.741 ( 2.077 1.058 3.645) 4.327 1.754 ( 1.330 1.168 0.460) 1.829 1.777 ( 0.548 -0.611 2.175) 2.325 1.800 ( -1.262 -1.733 1.645) 2.702 1.821 ( 0.748 2.381 -0.449) 2.536 1.832 ( -0.566 1.850 1.064) 2.208 1.871 ( 0.190 -2.407 -0.623) 2.493 1.883 ( -0.774 -3.060 0.877) 3.276 1.972 ( 2.430 1.684 -1.923) 3.527 2.001 ( 0.080 0.589 -2.320) 2.395 2.018 ( 2.357 -2.165 -2.098) 3.826 2.042 ( 0.493 -2.151 -2.160) 3.088 2.050 ( 0.102 1.063 -0.306) 1.111 2.055 ( -0.298 0.377 -0.347) 0.592 2.068 ( 0.209 -0.647 -0.538) 0.867 2.074 ( 0.094 -1.661 -1.473) 2.222 2.133 ( 1.037 1.795 -0.386) 2.109 2.162 ( 1.996 -1.036 -0.122) 2.252 2.164 ( -1.654 2.515 -0.427) 3.041 2.203 ( -1.782 -1.433 -0.407) 2.322 2.299 ( 0.352 2.199 -2.552) 3.387 2.312 ( -0.679 2.764 -3.559) 4.557 2.317 ( 0.918 0.348 -2.204) 2.413 2.343 ( -1.395 -0.605 -3.045) 3.404 2.421 ( 0.697 1.007 3.176) 3.404 2.434 ( 0.482 -0.567 3.855) 3.926 2.440 ( -1.228 1.238 2.161) 2.777 2.453 ( -1.580 -0.050 1.125) 1.940 2.582 ( 0.251 0.117 -3.896) 3.906 2.586 ( 0.018 -0.171 -3.768) 3.772 2.589 ( -0.101 -0.283 -3.756) 3.768 2.591 ( -0.166 -0.392 -3.810) 3.833 2.689 ( 0.116 0.315 2.640) 2.661 2.692 ( 0.009 0.343 2.594) 2.617 2.693 ( 0.067 0.123 2.388) 2.392 2.698 ( -0.251 -0.098 2.574) 2.588 2.843 ( 0.376 0.454 1.791) 1.886 2.850 ( 0.138 -0.132 1.637) 1.648 2.851 ( -0.305 0.186 1.637) 1.675 2.855 ( -0.256 -0.089 1.501) 1.525 3.845 ( 0.125 0.277 -1.248) 1.284 3.850 ( -0.314 0.457 -1.412) 1.517 3.852 ( 0.313 -0.462 -1.406) 1.512 3.860 ( -0.424 -0.560 -1.498) 1.654 4.272 ( 0.290 0.254 -6.224) 6.236 4.277 ( 0.135 -0.185 -6.149) 6.153 4.279 ( -0.248 0.049 -6.159) 6.165 4.281 ( -0.165 -0.142 -6.121) 6.125 4.440 ( 0.138 0.110 0.132) 0.220 4.442 ( 0.127 -0.088 0.067) 0.168 4.443 ( -0.133 0.083 0.083) 0.177 4.445 ( -0.145 -0.116 0.054) 0.193 6.475 ( 0.076 0.619 2.555) 2.630 6.477 ( -0.068 0.583 2.512) 2.580 6.488 ( -0.028 -0.662 3.055) 3.126 6.489 ( -0.066 -0.675 3.041) 3.115 6.575 ( 0.301 0.333 4.761) 4.782 6.581 ( 0.207 0.213 5.552) 5.560 6.584 ( 0.061 0.098 5.707) 5.708 6.602 ( -1.338 -1.431 6.638) 6.921 6.924 ( 0.213 0.176 -0.329) 0.430 6.927 ( 0.227 -0.075 -0.256) 0.350 6.931 ( -0.305 -0.011 0.034) 0.307 6.935 ( -0.345 -0.351 0.145) 0.513 7.190 ( 1.647 -0.115 -3.978) 4.307 7.192 ( 1.214 -0.255 -3.778) 3.977 7.211 ( -0.800 0.111 -4.441) 4.514 7.216 ( -0.892 -0.445 -4.832) 4.933 ======================= Grid point 30 (13/24) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 0.000 0.000 10.328) 10.328 0.441 ( 0.000 0.000 12.279) 12.279 0.574 ( 0.000 0.000 4.017) 4.017 0.622 ( 0.000 0.000 2.699) 2.699 0.655 ( 0.000 0.000 1.121) 1.121 0.669 ( 0.000 0.000 -1.240) 1.240 0.755 ( 0.000 0.000 1.263) 1.263 0.786 ( 0.000 0.000 -0.419) 0.419 0.789 ( 0.000 0.000 0.312) 0.312 0.793 ( 0.000 0.000 -2.173) 2.173 0.839 ( 0.000 0.000 3.198) 3.198 0.854 ( 0.000 0.000 -1.228) 1.228 0.856 ( 0.000 0.000 6.956) 6.956 0.870 ( 0.000 0.000 -1.711) 1.711 0.929 ( 0.000 0.000 -0.865) 0.865 0.938 ( 0.000 0.000 2.392) 2.392 0.960 ( 0.000 0.000 5.918) 5.918 1.029 ( 0.000 0.000 3.275) 3.275 1.047 ( 0.000 0.000 2.320) 2.320 1.070 ( 0.000 0.000 5.221) 5.221 1.077 ( 0.000 0.000 -3.472) 3.472 1.100 ( 0.000 0.000 2.526) 2.526 1.101 ( 0.000 0.000 2.084) 2.084 1.121 ( 0.000 0.000 0.420) 0.420 1.140 ( 0.000 0.000 -2.282) 2.282 1.151 ( 0.000 0.000 3.168) 3.168 1.180 ( 0.000 0.000 2.721) 2.721 1.194 ( 0.000 0.000 -3.752) 3.752 1.196 ( 0.000 0.000 4.117) 4.117 1.205 ( 0.000 0.000 1.613) 1.613 1.265 ( 0.000 0.000 3.034) 3.034 1.274 ( 0.000 0.000 -2.974) 2.974 1.288 ( 0.000 0.000 -2.378) 2.378 1.320 ( 0.000 0.000 -2.752) 2.752 1.333 ( 0.000 0.000 -0.582) 0.582 1.337 ( 0.000 0.000 3.684) 3.684 1.371 ( 0.000 0.000 2.940) 2.940 1.389 ( 0.000 0.000 2.192) 2.192 1.403 ( 0.000 0.000 2.115) 2.115 1.420 ( 0.000 0.000 -0.413) 0.413 1.434 ( 0.000 0.000 4.001) 4.001 1.442 ( 0.000 0.000 1.952) 1.952 1.450 ( 0.000 0.000 -1.372) 1.372 1.461 ( 0.000 0.000 3.982) 3.982 1.527 ( 0.000 0.000 -0.774) 0.774 1.544 ( 0.000 0.000 -2.692) 2.692 1.611 ( 0.000 0.000 -1.636) 1.636 1.615 ( 0.000 0.000 2.485) 2.485 1.633 ( 0.000 0.000 -1.897) 1.897 1.673 ( 0.000 0.000 -2.410) 2.410 1.743 ( 0.000 0.000 1.416) 1.416 1.747 ( 0.000 0.000 4.027) 4.027 1.768 ( 0.000 0.000 2.634) 2.634 1.795 ( 0.000 0.000 -1.275) 1.275 1.805 ( 0.000 0.000 -0.979) 0.979 1.806 ( 0.000 0.000 -0.894) 0.894 1.825 ( 0.000 0.000 0.662) 0.662 1.907 ( 0.000 0.000 2.141) 2.141 1.942 ( 0.000 0.000 1.254) 1.254 1.950 ( 0.000 0.000 0.729) 0.729 1.954 ( 0.000 0.000 -2.596) 2.596 2.012 ( 0.000 0.000 -0.324) 0.324 2.020 ( 0.000 0.000 -0.117) 0.117 2.048 ( 0.000 0.000 -3.590) 3.590 2.051 ( 0.000 0.000 1.253) 1.253 2.065 ( 0.000 0.000 -0.029) 0.029 2.083 ( 0.000 0.000 0.926) 0.926 2.086 ( 0.000 0.000 -1.020) 1.020 2.101 ( 0.000 0.000 -0.051) 0.051 2.105 ( 0.000 0.000 -1.231) 1.231 2.125 ( 0.000 0.000 -0.435) 0.435 2.152 ( 0.000 0.000 -1.062) 1.062 2.180 ( 0.000 0.000 1.147) 1.147 2.226 ( 0.000 0.000 -0.466) 0.466 2.246 ( 0.000 0.000 1.098) 1.098 2.303 ( 0.000 0.000 -1.312) 1.312 2.452 ( 0.000 0.000 3.618) 3.618 2.471 ( 0.000 0.000 -4.349) 4.349 2.471 ( 0.000 0.000 3.177) 3.177 2.485 ( 0.000 0.000 -5.027) 5.027 2.497 ( 0.000 0.000 -4.256) 4.256 2.500 ( 0.000 0.000 -4.454) 4.454 2.513 ( 0.000 0.000 4.863) 4.863 2.533 ( 0.000 0.000 3.854) 3.854 2.768 ( 0.000 0.000 4.129) 4.129 2.770 ( 0.000 0.000 4.026) 4.026 2.777 ( 0.000 0.000 4.608) 4.608 2.786 ( 0.000 0.000 4.075) 4.075 2.856 ( 0.000 0.000 0.904) 0.904 2.868 ( 0.000 0.000 0.303) 0.303 2.873 ( 0.000 0.000 0.824) 0.824 2.880 ( 0.000 0.000 0.571) 0.571 3.819 ( 0.000 0.000 -0.361) 0.361 3.825 ( 0.000 0.000 -1.124) 1.124 3.828 ( 0.000 0.000 -0.244) 0.244 3.841 ( 0.000 0.000 -1.555) 1.555 4.125 ( 0.000 0.000 -6.636) 6.636 4.136 ( 0.000 0.000 -7.223) 7.223 4.142 ( 0.000 0.000 -7.205) 7.205 4.149 ( 0.000 0.000 -6.795) 6.795 4.434 ( 0.000 0.000 -0.354) 0.354 4.435 ( 0.000 0.000 -0.559) 0.559 4.436 ( 0.000 0.000 -0.524) 0.524 4.441 ( 0.000 0.000 -0.623) 0.623 6.517 ( 0.000 0.000 2.983) 2.983 6.520 ( 0.000 0.000 2.797) 2.797 6.570 ( 0.000 0.000 3.221) 3.221 6.584 ( 0.000 0.000 3.151) 3.151 6.648 ( 0.000 0.000 4.196) 4.196 6.660 ( 0.000 0.000 4.092) 4.092 6.701 ( 0.000 0.000 5.235) 5.235 6.749 ( 0.000 0.000 2.226) 2.226 6.898 ( 0.000 0.000 -1.736) 1.736 6.904 ( 0.000 0.000 -2.084) 2.084 6.926 ( 0.000 0.000 -3.715) 3.715 6.927 ( 0.000 0.000 -1.974) 1.974 7.102 ( 0.000 0.000 -1.795) 1.795 7.117 ( 0.000 0.000 -4.277) 4.277 7.120 ( 0.000 0.000 -4.973) 4.973 7.130 ( 0.000 0.000 -2.738) 2.738 ======================= Grid point 31 (14/24) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 2.867 0.000 8.882) 9.333 0.527 ( -3.506 0.000 5.976) 6.929 0.543 ( 9.092 0.000 8.160) 12.217 0.645 ( 1.392 0.000 1.069) 1.756 0.660 ( 0.041 0.000 0.747) 0.748 0.688 ( 1.550 0.000 -0.026) 1.550 0.709 ( -7.556 0.000 3.651) 8.392 0.721 ( -2.159 0.000 0.071) 2.160 0.814 ( 2.778 0.000 -0.880) 2.914 0.822 ( 1.602 0.000 -0.513) 1.682 0.849 ( -1.316 0.000 0.520) 1.415 0.857 ( 1.442 0.000 3.966) 4.220 0.867 ( 0.672 0.000 5.888) 5.926 0.881 ( -3.707 0.000 1.312) 3.932 0.888 ( 3.070 0.000 -2.481) 3.948 0.945 ( 0.375 0.000 -1.469) 1.516 0.975 ( -2.247 0.000 0.975) 2.449 1.015 ( 2.482 0.000 4.024) 4.728 1.031 ( -4.533 0.000 -0.642) 4.578 1.031 ( -1.063 0.000 5.341) 5.446 1.055 ( 0.096 0.000 -0.470) 0.479 1.080 ( -3.891 0.000 -1.271) 4.093 1.121 ( 1.884 0.000 0.355) 1.917 1.125 ( 1.459 0.000 4.260) 4.503 1.143 ( -0.378 0.000 5.076) 5.090 1.148 ( -1.261 0.000 2.164) 2.505 1.193 ( 0.690 0.000 2.430) 2.526 1.204 ( 0.732 0.000 2.877) 2.968 1.211 ( 3.959 0.000 1.197) 4.136 1.219 ( 0.993 0.000 -1.507) 1.805 1.239 ( -1.531 0.000 0.089) 1.533 1.293 ( 1.835 0.000 -2.356) 2.986 1.303 ( -3.134 0.000 0.459) 3.167 1.318 ( 1.563 0.000 0.926) 1.817 1.329 ( -0.877 0.000 -0.623) 1.076 1.355 ( -1.592 0.000 2.800) 3.221 1.378 ( 1.438 0.000 -0.293) 1.468 1.383 ( 1.020 0.000 -0.045) 1.021 1.386 ( 0.407 0.000 1.814) 1.859 1.404 ( -1.188 0.000 0.635) 1.347 1.445 ( 0.298 0.000 0.776) 0.831 1.449 ( -0.248 0.000 4.682) 4.689 1.450 ( -0.150 0.000 -0.997) 1.008 1.455 ( 0.372 0.000 1.220) 1.275 1.506 ( -1.522 0.000 -1.402) 2.069 1.514 ( -1.445 0.000 -0.210) 1.460 1.629 ( 1.247 0.000 2.890) 3.147 1.641 ( 0.791 0.000 0.175) 0.811 1.646 ( 1.023 0.000 -1.561) 1.866 1.663 ( -0.856 0.000 -1.668) 1.875 1.739 ( 0.311 0.000 2.114) 2.136 1.756 ( 1.281 0.000 0.494) 1.373 1.761 ( -1.129 0.000 0.874) 1.428 1.782 ( -1.267 0.000 -0.726) 1.460 1.794 ( -0.190 0.000 -0.216) 0.288 1.801 ( -0.527 0.000 -0.507) 0.731 1.852 ( 1.946 0.000 1.357) 2.372 1.885 ( -1.635 0.000 2.054) 2.626 1.953 ( 1.334 0.000 1.011) 1.674 1.970 ( 0.673 0.000 0.022) 0.674 1.981 ( 2.134 0.000 -2.148) 3.028 2.005 ( -0.566 0.000 0.469) 0.735 2.011 ( -0.350 0.000 -0.264) 0.438 2.023 ( -2.258 0.000 -2.219) 3.166 2.059 ( 1.065 0.000 0.664) 1.256 2.072 ( 1.032 0.000 -0.118) 1.038 2.081 ( -0.797 0.000 -0.071) 0.800 2.088 ( 0.167 0.000 -0.855) 0.871 2.095 ( -0.370 0.000 -0.392) 0.539 2.107 ( 0.289 0.000 -0.883) 0.929 2.115 ( -2.826 0.000 -0.825) 2.944 2.116 ( -0.646 0.000 -0.604) 0.884 2.197 ( 1.870 0.000 1.626) 2.478 2.231 ( -1.458 0.000 1.159) 1.862 2.259 ( 2.178 0.000 -1.055) 2.420 2.292 ( -1.243 0.000 -1.308) 1.804 2.458 ( 0.524 0.000 3.488) 3.527 2.467 ( -0.388 0.000 3.337) 3.360 2.474 ( 0.301 0.000 -4.479) 4.489 2.481 ( -0.353 0.000 -4.787) 4.800 2.499 ( 0.098 0.000 -4.360) 4.361 2.500 ( -0.018 0.000 -4.428) 4.428 2.523 ( 0.763 0.000 4.230) 4.298 2.532 ( -0.156 0.000 3.830) 3.833 2.771 ( 0.242 0.000 4.149) 4.156 2.774 ( 0.308 0.000 4.259) 4.271 2.775 ( -0.090 0.000 4.227) 4.228 2.782 ( -0.377 0.000 4.066) 4.084 2.859 ( 0.273 0.000 0.791) 0.837 2.864 ( -0.304 0.000 0.543) 0.622 2.875 ( 0.170 0.000 0.670) 0.691 2.879 ( -0.157 0.000 0.598) 0.618 3.820 ( 0.118 0.000 -0.285) 0.309 3.823 ( -0.159 0.000 -0.366) 0.399 3.832 ( 0.322 0.000 -1.081) 1.128 3.838 ( -0.307 0.000 -1.430) 1.462 4.128 ( 0.286 0.000 -6.790) 6.796 4.133 ( -0.282 0.000 -7.085) 7.091 4.144 ( 0.161 0.000 -7.112) 7.114 4.147 ( -0.157 0.000 -6.897) 6.898 4.434 ( 0.021 0.000 -0.416) 0.416 4.435 ( -0.067 0.000 -0.453) 0.458 4.437 ( 0.151 0.000 -0.568) 0.588 4.440 ( -0.122 0.000 -0.605) 0.617 6.518 ( 0.064 0.000 2.956) 2.957 6.519 ( -0.067 0.000 2.865) 2.866 6.573 ( 0.293 0.000 3.225) 3.238 6.580 ( -0.363 0.000 3.183) 3.204 6.652 ( 0.370 0.000 4.219) 4.235 6.658 ( -0.228 0.000 4.162) 4.168 6.711 ( 1.076 0.000 4.779) 4.898 6.736 ( -1.302 0.000 3.313) 3.559 6.899 ( 0.161 0.000 -1.858) 1.865 6.904 ( -0.233 0.000 -1.992) 2.006 6.923 ( 0.170 0.000 -2.432) 2.438 6.929 ( -0.236 0.000 -2.599) 2.610 7.107 ( 0.447 0.000 -2.966) 2.999 7.115 ( -0.357 0.000 -4.421) 4.435 7.121 ( 0.252 0.000 -3.990) 3.998 7.127 ( -0.340 0.000 -3.263) 3.281 ======================= Grid point 33 (15/24) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 0.000 3.411 10.813) 11.338 0.560 ( 0.000 11.213 6.728) 13.077 0.618 ( 0.000 4.444 3.734) 5.804 0.658 ( 0.000 1.626 3.102) 3.502 0.684 ( 0.000 4.347 1.065) 4.475 0.704 ( 0.000 3.118 -0.748) 3.207 0.718 ( 0.000 -2.407 1.613) 2.898 0.785 ( 0.000 -1.159 0.222) 1.180 0.791 ( 0.000 0.424 -0.749) 0.861 0.827 ( 0.000 -0.738 1.930) 2.066 0.835 ( 0.000 3.544 1.390) 3.807 0.855 ( 0.000 -0.587 1.160) 1.300 0.860 ( 0.000 0.853 4.944) 5.017 0.890 ( 0.000 2.929 -3.460) 4.533 0.909 ( 0.000 -1.375 1.037) 1.722 0.958 ( 0.000 1.372 0.713) 1.546 0.975 ( 0.000 1.567 4.397) 4.668 1.015 ( 0.000 -1.847 0.737) 1.989 1.047 ( 0.000 1.210 3.761) 3.951 1.047 ( 0.000 -2.184 2.798) 3.549 1.062 ( 0.000 -1.485 -1.220) 1.922 1.067 ( 0.000 -2.792 1.831) 3.338 1.110 ( 0.000 0.253 -0.074) 0.264 1.128 ( 0.000 0.490 0.572) 0.753 1.141 ( 0.000 -1.048 2.456) 2.670 1.164 ( 0.000 -0.061 1.286) 1.287 1.182 ( 0.000 0.780 3.713) 3.794 1.186 ( 0.000 2.606 0.920) 2.764 1.212 ( 0.000 1.181 2.503) 2.768 1.242 ( 0.000 -2.261 1.868) 2.932 1.244 ( 0.000 0.580 -1.523) 1.630 1.262 ( 0.000 -2.381 1.949) 3.077 1.268 ( 0.000 -0.260 -2.296) 2.311 1.301 ( 0.000 -1.656 -1.051) 1.961 1.308 ( 0.000 -0.292 -1.547) 1.575 1.343 ( 0.000 -3.640 0.737) 3.714 1.351 ( 0.000 -1.064 3.903) 4.045 1.384 ( 0.000 -1.218 3.736) 3.930 1.414 ( 0.000 2.248 -0.450) 2.292 1.418 ( 0.000 0.329 1.227) 1.271 1.435 ( 0.000 0.039 -1.226) 1.227 1.459 ( 0.000 1.827 2.069) 2.761 1.469 ( 0.000 1.742 2.386) 2.954 1.482 ( 0.000 0.438 2.884) 2.917 1.536 ( 0.000 -0.919 -1.863) 2.077 1.538 ( 0.000 1.405 -0.529) 1.502 1.605 ( 0.000 -0.863 2.653) 2.790 1.607 ( 0.000 0.708 -1.772) 1.908 1.630 ( 0.000 -0.505 -2.233) 2.289 1.653 ( 0.000 -1.727 -2.725) 3.226 1.702 ( 0.000 -4.405 -0.943) 4.505 1.716 ( 0.000 -2.252 -0.906) 2.427 1.744 ( 0.000 -0.759 3.892) 3.966 1.800 ( 0.000 -2.395 0.447) 2.436 1.805 ( 0.000 1.695 2.324) 2.876 1.827 ( 0.000 1.083 1.276) 1.674 1.847 ( 0.000 1.125 0.436) 1.207 1.869 ( 0.000 -0.465 2.164) 2.213 1.880 ( 0.000 -3.997 -0.880) 4.093 1.956 ( 0.000 -0.576 1.336) 1.455 1.962 ( 0.000 -1.782 -0.147) 1.788 1.997 ( 0.000 -3.656 -3.960) 5.390 2.019 ( 0.000 -0.482 0.260) 0.548 2.037 ( 0.000 1.178 -0.317) 1.220 2.041 ( 0.000 -0.282 1.809) 1.831 2.049 ( 0.000 -0.443 -0.210) 0.490 2.060 ( 0.000 -0.569 -0.470) 0.738 2.088 ( 0.000 -3.097 0.235) 3.106 2.104 ( 0.000 1.101 0.137) 1.109 2.137 ( 0.000 2.821 0.707) 2.908 2.139 ( 0.000 2.343 -1.599) 2.837 2.179 ( 0.000 1.500 0.891) 1.745 2.209 ( 0.000 3.053 -2.415) 3.893 2.241 ( 0.000 -0.573 0.742) 0.937 2.248 ( 0.000 1.563 -1.437) 2.123 2.299 ( 0.000 -0.622 -2.223) 2.308 2.464 ( 0.000 1.096 3.459) 3.628 2.475 ( 0.000 0.513 -4.085) 4.117 2.479 ( 0.000 0.596 0.278) 0.658 2.490 ( 0.000 0.706 -2.158) 2.270 2.497 ( 0.000 -0.078 -4.106) 4.106 2.497 ( 0.000 -0.244 -4.020) 4.027 2.515 ( 0.000 0.176 4.391) 4.394 2.528 ( 0.000 -0.489 3.640) 3.673 2.769 ( 0.000 0.073 4.105) 4.105 2.770 ( 0.000 -0.006 4.057) 4.057 2.777 ( 0.000 0.087 4.582) 4.583 2.785 ( 0.000 -0.036 4.097) 4.097 2.859 ( 0.000 0.298 0.882) 0.931 2.869 ( 0.000 0.130 0.361) 0.384 2.874 ( 0.000 0.093 0.760) 0.766 2.879 ( 0.000 -0.137 0.595) 0.610 3.821 ( 0.000 0.204 -0.466) 0.509 3.825 ( 0.000 -0.024 -0.993) 0.993 3.827 ( 0.000 -0.079 -0.278) 0.289 3.839 ( 0.000 -0.241 -1.429) 1.449 4.126 ( 0.000 0.202 -6.657) 6.661 4.136 ( 0.000 0.010 -7.214) 7.214 4.141 ( 0.000 -0.078 -7.224) 7.224 4.146 ( 0.000 -0.256 -6.812) 6.817 4.434 ( 0.000 0.015 -0.380) 0.380 4.435 ( 0.000 -0.005 -0.543) 0.543 4.436 ( 0.000 0.049 -0.526) 0.528 4.441 ( 0.000 -0.058 -0.608) 0.611 6.523 ( 0.000 0.640 3.056) 3.123 6.525 ( 0.000 0.553 2.864) 2.917 6.566 ( 0.000 -0.434 3.247) 3.276 6.577 ( 0.000 -0.673 3.253) 3.322 6.652 ( 0.000 0.460 4.225) 4.249 6.666 ( 0.000 0.696 4.062) 4.121 6.696 ( 0.000 -0.521 5.140) 5.166 6.740 ( 0.000 -1.010 2.668) 2.853 6.899 ( 0.000 0.108 -1.812) 1.815 6.903 ( 0.000 -0.059 -2.094) 2.094 6.922 ( 0.000 -0.334 -3.210) 3.227 6.925 ( 0.000 -0.212 -1.955) 1.966 7.103 ( 0.000 0.142 -1.934) 1.939 7.117 ( 0.000 -0.036 -4.266) 4.266 7.119 ( 0.000 -0.071 -4.874) 4.875 7.126 ( 0.000 -0.436 -2.703) 2.738 ======================= Grid point 34 (16/24) ======================= q-point: ( 0.33 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 3.788 3.590 8.505) 9.979 0.582 ( -1.920 5.082 5.163) 7.494 0.608 ( 3.358 7.409 5.199) 9.654 0.670 ( -0.781 0.705 1.731) 2.026 0.682 ( 0.261 2.753 1.985) 3.404 0.691 ( -1.198 0.985 0.685) 1.696 0.729 ( 1.738 3.474 0.922) 3.993 0.776 ( -2.367 2.752 0.716) 3.700 0.791 ( 0.668 -0.132 0.928) 1.151 0.824 ( -1.695 -0.474 3.635) 4.039 0.838 ( 1.039 0.496 -1.232) 1.686 0.852 ( 1.378 -0.735 1.293) 2.028 0.861 ( -0.214 -0.592 3.937) 3.987 0.890 ( -1.839 0.765 1.873) 2.734 0.919 ( 2.649 2.815 -2.074) 4.386 0.960 ( 1.809 0.603 -1.024) 2.164 0.980 ( -2.833 0.841 0.161) 2.959 1.008 ( -0.654 -0.985 3.751) 3.933 1.020 ( 0.831 -0.071 2.325) 2.470 1.035 ( -0.393 -0.149 1.196) 1.268 1.053 ( -0.962 0.074 0.101) 0.970 1.080 ( -3.653 -0.047 -1.100) 3.815 1.109 ( 2.554 -0.749 1.669) 3.142 1.136 ( -0.283 1.281 2.858) 3.145 1.145 ( 0.618 0.182 3.689) 3.744 1.160 ( -0.395 0.687 3.471) 3.560 1.179 ( 1.904 -1.708 0.887) 2.708 1.200 ( -0.253 -0.069 2.268) 2.283 1.214 ( 1.439 -0.320 0.978) 1.769 1.224 ( -1.709 -1.133 0.759) 2.186 1.232 ( -1.170 0.516 -0.216) 1.297 1.260 ( -1.378 -2.532 1.433) 3.219 1.278 ( 2.337 -1.253 -1.012) 2.838 1.309 ( 0.922 -1.223 0.853) 1.753 1.320 ( -0.477 -2.625 0.102) 2.670 1.332 ( -0.914 -2.454 0.476) 2.662 1.369 ( -0.055 -0.553 2.151) 2.222 1.375 ( -0.072 -0.285 0.519) 0.597 1.396 ( 0.887 -0.360 1.951) 2.173 1.414 ( 0.500 1.969 0.521) 2.098 1.434 ( -1.343 0.236 0.582) 1.483 1.448 ( -1.651 1.138 0.407) 2.046 1.484 ( 1.454 1.462 2.030) 2.894 1.495 ( 0.627 0.936 0.782) 1.371 1.508 ( -0.812 0.595 -0.252) 1.038 1.523 ( -1.556 1.152 -0.183) 1.945 1.618 ( 1.156 -0.881 2.100) 2.554 1.630 ( 0.902 -0.629 -0.674) 1.289 1.636 ( 0.316 -0.920 -0.675) 1.184 1.649 ( -0.515 -1.009 -1.963) 2.267 1.707 ( 0.508 -3.779 -1.274) 4.021 1.714 ( -0.193 -2.787 -1.116) 3.008 1.735 ( 0.046 -0.779 1.955) 2.105 1.759 ( -2.157 -1.154 0.538) 2.505 1.828 ( 0.478 1.149 1.261) 1.772 1.837 ( 0.274 -0.433 0.392) 0.645 1.845 ( 0.674 1.320 2.126) 2.592 1.861 ( -0.566 -0.516 2.084) 2.221 1.916 ( 2.772 -2.484 -0.586) 3.768 1.958 ( -0.832 -1.214 -0.335) 1.510 1.970 ( 0.830 -2.302 1.056) 2.665 1.992 ( -0.637 -3.448 -1.124) 3.682 2.020 ( -0.362 1.800 -0.305) 1.861 2.029 ( 1.060 -0.477 -0.589) 1.303 2.035 ( -0.995 -0.368 0.054) 1.062 2.047 ( -0.009 -0.059 0.465) 0.468 2.058 ( -0.147 -0.350 -0.699) 0.796 2.069 ( -1.528 -2.578 -0.523) 3.042 2.104 ( 0.220 1.128 0.176) 1.163 2.115 ( -0.980 1.950 0.139) 2.187 2.170 ( 1.479 3.771 -1.330) 4.263 2.186 ( 0.042 2.315 -0.339) 2.340 2.201 ( 0.364 1.583 -0.353) 1.662 2.227 ( -1.399 -0.600 0.892) 1.764 2.265 ( 1.391 0.586 -1.746) 2.308 2.289 ( -0.989 -0.333 -2.027) 2.280 2.468 ( 0.399 0.929 2.671) 2.856 2.475 ( -0.287 0.664 0.844) 1.112 2.479 ( 0.319 0.598 -3.381) 3.448 2.486 ( -0.372 0.663 -2.674) 2.780 2.498 ( 0.055 -0.161 -4.114) 4.118 2.498 ( 0.029 -0.135 -4.008) 4.010 2.522 ( 0.532 -0.124 3.993) 4.030 2.528 ( -0.077 -0.424 3.673) 3.699 2.771 ( 0.230 0.059 4.157) 4.164 2.774 ( 0.362 0.015 4.176) 4.192 2.776 ( -0.148 0.058 4.335) 4.338 2.782 ( -0.369 -0.021 4.093) 4.110 2.861 ( 0.258 0.284 0.776) 0.866 2.867 ( -0.256 0.222 0.541) 0.639 2.876 ( 0.107 -0.008 0.668) 0.677 2.878 ( -0.117 -0.102 0.615) 0.634 3.822 ( 0.068 0.151 -0.375) 0.410 3.823 ( -0.106 0.046 -0.398) 0.414 3.831 ( 0.285 -0.136 -0.972) 1.022 3.836 ( -0.278 -0.208 -1.299) 1.344 4.129 ( 0.249 0.163 -6.808) 6.815 4.134 ( -0.234 0.074 -7.097) 7.101 4.143 ( 0.115 -0.140 -7.117) 7.120 4.145 ( -0.124 -0.225 -6.904) 6.909 4.434 ( 0.033 0.037 -0.431) 0.434 4.435 ( -0.064 0.051 -0.464) 0.471 4.437 ( 0.131 -0.032 -0.556) 0.573 4.439 ( -0.117 -0.054 -0.589) 0.603 6.523 ( 0.048 0.623 3.030) 3.094 6.524 ( -0.046 0.580 2.936) 2.993 6.569 ( 0.243 -0.487 3.268) 3.313 6.574 ( -0.302 -0.606 3.266) 3.335 6.656 ( 0.424 0.516 4.240) 4.292 6.664 ( -0.291 0.650 4.154) 4.214 6.705 ( 0.978 -0.648 4.760) 4.903 6.727 ( -1.186 -0.878 3.557) 3.851 6.900 ( 0.186 0.142 -1.904) 1.919 6.905 ( -0.144 0.117 -1.973) 1.982 6.919 ( 0.125 -0.327 -2.383) 2.408 6.925 ( -0.251 -0.350 -2.386) 2.425 7.108 ( 0.394 0.075 -2.974) 3.000 7.115 ( -0.326 -0.021 -4.329) 4.341 7.119 ( 0.169 -0.138 -3.959) 3.965 7.124 ( -0.235 -0.320 -3.258) 3.282 ======================= Grid point 36 (17/24) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 0.000 4.857 7.741) 9.139 0.635 ( 0.000 -3.615 4.595) 5.847 0.701 ( 0.000 1.370 1.614) 2.117 0.705 ( 0.000 3.363 2.042) 3.935 0.731 ( 0.000 3.343 2.935) 4.448 0.738 ( 0.000 0.607 1.756) 1.858 0.763 ( 0.000 2.307 2.024) 3.069 0.769 ( 0.000 -0.552 2.078) 2.150 0.818 ( 0.000 0.238 0.613) 0.658 0.819 ( 0.000 1.616 -0.568) 1.712 0.852 ( 0.000 0.201 0.783) 0.809 0.856 ( 0.000 -0.238 3.015) 3.024 0.906 ( 0.000 3.971 2.088) 4.487 0.936 ( 0.000 4.867 -0.264) 4.874 0.943 ( 0.000 1.653 0.643) 1.774 0.983 ( 0.000 1.967 1.954) 2.773 0.985 ( 0.000 -1.359 -0.766) 1.560 1.008 ( 0.000 -1.258 -0.921) 1.559 1.012 ( 0.000 -0.107 3.013) 3.015 1.033 ( 0.000 -0.456 0.021) 0.456 1.046 ( 0.000 1.233 1.692) 2.093 1.069 ( 0.000 1.205 0.753) 1.421 1.107 ( 0.000 -0.299 1.567) 1.595 1.107 ( 0.000 -1.835 2.952) 3.476 1.142 ( 0.000 -0.143 2.537) 2.541 1.143 ( 0.000 -6.349 2.470) 6.812 1.168 ( 0.000 0.953 -0.342) 1.012 1.201 ( 0.000 -3.603 -0.287) 3.614 1.204 ( 0.000 1.002 2.675) 2.857 1.215 ( 0.000 0.131 -0.925) 0.934 1.232 ( 0.000 -0.720 1.754) 1.895 1.247 ( 0.000 -2.380 -1.225) 2.676 1.265 ( 0.000 1.230 3.569) 3.775 1.271 ( 0.000 -1.115 0.521) 1.231 1.286 ( 0.000 -0.366 0.218) 0.426 1.306 ( 0.000 -0.560 2.019) 2.096 1.346 ( 0.000 0.656 3.508) 3.569 1.361 ( 0.000 -1.191 3.630) 3.821 1.386 ( 0.000 -0.673 -1.152) 1.334 1.409 ( 0.000 -2.384 -2.007) 3.116 1.470 ( 0.000 1.222 -0.581) 1.354 1.474 ( 0.000 0.116 -0.531) 0.543 1.499 ( 0.000 1.386 2.860) 3.178 1.507 ( 0.000 0.690 2.789) 2.873 1.538 ( 0.000 2.973 1.188) 3.201 1.568 ( 0.000 1.130 0.937) 1.468 1.589 ( 0.000 -0.675 1.833) 1.953 1.604 ( 0.000 -2.231 0.320) 2.254 1.628 ( 0.000 -0.660 -2.225) 2.321 1.631 ( 0.000 0.101 -1.346) 1.349 1.660 ( 0.000 -0.159 -0.765) 0.782 1.677 ( 0.000 -1.728 -1.651) 2.390 1.737 ( 0.000 1.230 0.432) 1.303 1.765 ( 0.000 0.309 -1.254) 1.291 1.791 ( 0.000 -3.900 -1.335) 4.122 1.811 ( 0.000 -3.087 -1.325) 3.359 1.860 ( 0.000 2.410 2.266) 3.308 1.867 ( 0.000 1.496 4.298) 4.551 1.890 ( 0.000 1.232 3.490) 3.701 1.920 ( 0.000 -2.989 0.086) 2.990 1.933 ( 0.000 -0.844 0.354) 0.915 1.951 ( 0.000 -1.434 -1.023) 1.761 1.996 ( 0.000 -0.086 1.141) 1.144 2.030 ( 0.000 -2.913 0.658) 2.987 2.049 ( 0.000 0.310 0.499) 0.588 2.049 ( 0.000 0.246 -0.394) 0.465 2.053 ( 0.000 0.424 -0.376) 0.567 2.058 ( 0.000 -0.085 -0.273) 0.286 2.129 ( 0.000 1.389 0.670) 1.542 2.149 ( 0.000 -0.661 0.710) 0.970 2.187 ( 0.000 2.444 0.620) 2.521 2.220 ( 0.000 -0.563 -0.166) 0.587 2.229 ( 0.000 2.040 -2.473) 3.206 2.256 ( 0.000 1.830 -2.511) 3.107 2.262 ( 0.000 -0.462 -2.772) 2.810 2.280 ( 0.000 -1.209 -2.841) 3.088 2.480 ( 0.000 0.604 -1.711) 1.815 2.486 ( 0.000 0.173 -3.376) 3.380 2.491 ( 0.000 -0.269 -3.268) 3.279 2.491 ( 0.000 0.566 -0.874) 1.041 2.496 ( 0.000 0.511 -1.742) 1.816 2.507 ( 0.000 0.798 2.103) 2.250 2.515 ( 0.000 -0.922 2.777) 2.927 2.516 ( 0.000 -0.141 3.340) 3.343 2.770 ( 0.000 0.041 4.077) 4.077 2.770 ( 0.000 0.004 4.080) 4.080 2.780 ( 0.000 0.206 4.424) 4.428 2.784 ( 0.000 -0.160 4.205) 4.209 2.865 ( 0.000 0.385 0.824) 0.909 2.871 ( 0.000 -0.098 0.621) 0.629 2.876 ( 0.000 0.043 0.608) 0.610 2.876 ( 0.000 -0.086 0.550) 0.556 3.825 ( 0.000 0.036 -0.673) 0.674 3.826 ( 0.000 -0.075 -0.418) 0.424 3.827 ( 0.000 0.324 -0.770) 0.835 3.833 ( 0.000 -0.370 -1.116) 1.176 4.132 ( 0.000 0.336 -6.713) 6.721 4.136 ( 0.000 -0.078 -7.044) 7.044 4.140 ( 0.000 -0.070 -7.252) 7.252 4.141 ( 0.000 -0.263 -6.976) 6.981 4.434 ( 0.000 0.016 -0.440) 0.441 4.435 ( 0.000 -0.011 -0.501) 0.501 4.437 ( 0.000 0.087 -0.540) 0.547 4.439 ( 0.000 -0.092 -0.573) 0.580 6.538 ( 0.000 0.841 3.020) 3.135 6.539 ( 0.000 1.029 3.197) 3.359 6.555 ( 0.000 -0.752 3.230) 3.316 6.561 ( 0.000 -1.094 3.344) 3.519 6.664 ( 0.000 0.827 4.429) 4.505 6.678 ( 0.000 -0.294 4.461) 4.471 6.690 ( 0.000 0.789 4.331) 4.402 6.716 ( 0.000 -1.545 3.519) 3.843 6.901 ( 0.000 0.072 -2.036) 2.038 6.902 ( 0.000 -0.058 -2.121) 2.122 6.918 ( 0.000 -0.036 -2.348) 2.348 6.921 ( 0.000 -0.252 -1.973) 1.989 7.108 ( 0.000 0.340 -2.256) 2.282 7.115 ( 0.000 -0.303 -3.217) 3.231 7.118 ( 0.000 -0.062 -4.628) 4.628 7.118 ( 0.000 -0.205 -3.711) 3.716 ======================= Grid point 37 (18/24) ======================= q-point: ( 0.33 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 3.124 3.860 6.624) 8.279 0.646 ( -1.413 0.226 4.676) 4.890 0.661 ( -0.255 -0.737 3.805) 3.884 0.691 ( -1.567 -1.337 2.505) 3.243 0.729 ( 0.154 3.679 1.242) 3.886 0.740 ( -0.805 4.269 2.531) 5.027 0.778 ( 1.459 -0.592 1.170) 1.961 0.784 ( 0.430 -0.107 2.115) 2.161 0.826 ( 0.774 1.099 0.266) 1.370 0.838 ( 0.565 0.583 -0.878) 1.196 0.843 ( 1.298 0.676 0.335) 1.501 0.863 ( 0.140 0.736 1.830) 1.977 0.899 ( -0.839 4.394 1.840) 4.837 0.921 ( -2.664 4.773 2.151) 5.874 0.951 ( 0.350 -0.310 1.333) 1.412 0.967 ( 0.350 0.012 0.039) 0.353 0.979 ( 0.345 0.437 1.160) 1.286 1.000 ( -0.402 0.919 0.915) 1.358 1.033 ( 1.296 -1.234 1.161) 2.133 1.045 ( 0.672 -0.567 -0.911) 1.267 1.055 ( 0.697 2.400 1.358) 2.845 1.087 ( -1.429 1.847 1.452) 2.750 1.111 ( 2.821 1.563 0.940) 3.359 1.135 ( 2.181 -2.996 0.614) 3.756 1.141 ( 1.364 -1.063 1.413) 2.233 1.153 ( 0.686 -4.930 2.016) 5.371 1.167 ( -2.253 0.804 2.114) 3.192 1.178 ( -0.647 0.176 0.859) 1.089 1.184 ( -1.279 0.164 -0.818) 1.526 1.206 ( -2.316 -0.508 3.850) 4.521 1.231 ( 0.372 -1.587 -1.075) 1.953 1.243 ( -0.653 -1.151 -0.368) 1.373 1.255 ( -0.085 -1.725 1.950) 2.605 1.264 ( -0.417 -0.306 1.577) 1.659 1.272 ( -0.886 -2.030 2.079) 3.038 1.288 ( -1.759 -1.829 1.897) 3.168 1.366 ( 1.912 0.320 2.097) 2.856 1.378 ( 2.057 -0.602 0.933) 2.337 1.394 ( 0.822 1.439 0.527) 1.738 1.424 ( -0.173 -0.983 -0.807) 1.283 1.448 ( -1.627 0.975 0.724) 2.031 1.464 ( -1.582 0.289 1.895) 2.486 1.473 ( -0.516 -0.899 -0.052) 1.037 1.494 ( -1.281 -1.196 1.440) 2.268 1.545 ( 0.504 2.988 1.502) 3.382 1.550 ( -0.450 2.282 2.246) 3.233 1.596 ( 0.192 -1.926 2.471) 3.139 1.606 ( -0.290 -2.443 1.427) 2.844 1.635 ( 0.740 0.565 -1.645) 1.890 1.648 ( 0.211 0.549 -1.750) 1.846 1.658 ( 0.636 -1.591 -0.953) 1.960 1.674 ( -0.476 -1.737 -1.282) 2.210 1.736 ( 0.311 2.086 -0.652) 2.207 1.750 ( -1.000 1.601 -1.393) 2.346 1.797 ( 0.477 -3.612 -0.872) 3.746 1.807 ( -0.469 -3.299 -1.298) 3.576 1.872 ( 1.007 1.973 3.980) 4.555 1.881 ( 0.212 1.965 2.385) 3.097 1.909 ( 2.070 -0.376 3.964) 4.488 1.925 ( 0.282 -2.634 1.183) 2.901 1.937 ( 0.356 -0.409 -0.611) 0.817 1.955 ( -0.315 0.914 -1.668) 1.928 1.988 ( 0.024 -2.219 0.462) 2.267 2.011 ( -1.633 -2.975 -0.006) 3.394 2.047 ( -0.071 0.818 -0.002) 0.821 2.047 ( -0.144 0.810 -0.258) 0.862 2.055 ( 0.228 0.005 -0.578) 0.622 2.058 ( -0.065 -0.206 -0.486) 0.532 2.135 ( 0.822 1.995 0.648) 2.253 2.157 ( -0.707 1.782 -0.122) 1.921 2.173 ( 0.502 -0.776 1.206) 1.519 2.202 ( -1.702 -1.698 0.324) 2.426 2.239 ( 0.816 2.568 -2.533) 3.699 2.252 ( -0.494 2.171 -2.394) 3.269 2.269 ( 0.557 -0.562 -2.461) 2.585 2.278 ( -0.318 -0.920 -2.581) 2.758 2.482 ( 0.188 0.565 -2.204) 2.283 2.485 ( -0.143 0.438 -2.928) 2.964 2.491 ( 0.059 -0.223 -3.291) 3.299 2.492 ( -0.029 -0.179 -3.277) 3.282 2.499 ( 0.312 0.940 0.771) 1.255 2.505 ( -0.257 0.900 1.836) 2.061 2.517 ( 0.127 -0.813 3.037) 3.146 2.518 ( 0.059 -0.468 3.240) 3.274 2.773 ( 0.265 0.072 4.158) 4.167 2.774 ( 0.346 -0.025 4.126) 4.140 2.778 ( -0.227 0.157 4.327) 4.336 2.780 ( -0.315 -0.115 4.181) 4.195 2.868 ( 0.213 0.353 0.745) 0.851 2.871 ( -0.038 0.159 0.583) 0.605 2.874 ( -0.066 -0.130 0.686) 0.701 2.875 ( -0.106 -0.132 0.597) 0.620 3.825 ( 0.037 0.123 -0.513) 0.529 3.826 ( -0.059 0.263 -0.626) 0.682 3.828 ( 0.175 -0.170 -0.734) 0.773 3.831 ( -0.191 -0.307 -0.982) 1.046 4.133 ( 0.160 0.285 -6.849) 6.857 4.136 ( -0.075 0.117 -7.093) 7.095 4.139 ( -0.018 -0.219 -7.040) 7.043 4.140 ( -0.066 -0.262 -7.016) 7.021 4.435 ( 0.069 0.058 -0.469) 0.478 4.436 ( 0.094 -0.031 -0.498) 0.508 4.437 ( -0.073 0.060 -0.521) 0.530 4.438 ( -0.105 -0.086 -0.551) 0.568 6.539 ( 0.034 0.919 3.106) 3.239 6.539 ( -0.002 1.019 3.190) 3.349 6.556 ( 0.108 -0.870 3.263) 3.378 6.559 ( -0.170 -1.032 3.321) 3.482 6.670 ( 0.594 0.950 4.391) 4.531 6.681 ( -0.260 1.021 4.145) 4.277 6.690 ( 0.517 -0.821 4.637) 4.737 6.706 ( -0.895 -1.352 3.983) 4.301 6.904 ( 0.314 0.254 -2.019) 2.059 6.907 ( 0.301 0.017 -2.019) 2.042 6.914 ( -0.283 -0.113 -2.160) 2.181 6.918 ( -0.348 -0.399 -2.108) 2.173 7.110 ( 0.248 0.229 -3.032) 3.050 7.115 ( -0.224 0.053 -4.166) 4.172 7.116 ( 0.072 -0.285 -3.386) 3.399 7.118 ( -0.100 -0.233 -3.783) 3.792 ======================= Grid point 45 (19/24) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 0.000 0.000 -4.179) 4.179 0.594 ( 0.000 0.000 4.179) 4.179 0.645 ( 0.000 0.000 -0.178) 0.178 0.645 ( 0.000 0.000 0.178) 0.178 0.665 ( 0.000 0.000 -9.482) 9.482 0.665 ( 0.000 0.000 9.482) 9.482 0.718 ( 0.000 0.000 -4.858) 4.858 0.718 ( 0.000 0.000 4.858) 4.858 0.789 ( 0.000 0.000 -2.428) 2.428 0.789 ( 0.000 0.000 2.428) 2.428 0.862 ( 0.000 0.000 -3.501) 3.501 0.862 ( 0.000 0.000 3.501) 3.501 0.898 ( 0.000 0.000 -2.031) 2.031 0.898 ( 0.000 0.000 2.031) 2.031 0.943 ( 0.000 0.000 -2.926) 2.926 0.943 ( 0.000 0.000 2.926) 2.926 1.016 ( 0.000 0.000 -4.067) 4.067 1.016 ( 0.000 0.000 4.067) 4.067 1.081 ( 0.000 0.000 -2.856) 2.856 1.081 ( 0.000 0.000 2.856) 2.856 1.085 ( 0.000 0.000 -2.309) 2.309 1.085 ( 0.000 0.000 2.309) 2.309 1.114 ( 0.000 0.000 -1.316) 1.316 1.114 ( 0.000 0.000 1.316) 1.316 1.126 ( 0.000 0.000 -0.478) 0.478 1.126 ( 0.000 0.000 0.478) 0.478 1.224 ( 0.000 0.000 -3.453) 3.453 1.224 ( 0.000 0.000 3.453) 3.453 1.230 ( 0.000 0.000 -1.651) 1.651 1.230 ( 0.000 0.000 1.651) 1.651 1.239 ( 0.000 0.000 -0.504) 0.504 1.239 ( 0.000 0.000 0.504) 0.504 1.336 ( 0.000 0.000 -0.884) 0.884 1.336 ( 0.000 0.000 0.884) 0.884 1.355 ( 0.000 0.000 -2.672) 2.672 1.355 ( 0.000 0.000 2.672) 2.672 1.384 ( 0.000 0.000 -1.533) 1.533 1.384 ( 0.000 0.000 1.533) 1.533 1.425 ( 0.000 0.000 -0.324) 0.324 1.425 ( 0.000 0.000 0.324) 0.324 1.446 ( 0.000 0.000 -1.505) 1.505 1.446 ( 0.000 0.000 1.505) 1.505 1.484 ( 0.000 0.000 -0.075) 0.075 1.484 ( 0.000 0.000 0.075) 0.075 1.531 ( 0.000 0.000 -3.500) 3.500 1.531 ( 0.000 0.000 3.500) 3.500 1.608 ( 0.000 0.000 -3.383) 3.383 1.608 ( 0.000 0.000 3.383) 3.383 1.628 ( 0.000 0.000 -1.598) 1.598 1.628 ( 0.000 0.000 1.598) 1.598 1.772 ( 0.000 0.000 -1.284) 1.284 1.772 ( 0.000 0.000 1.284) 1.284 1.786 ( 0.000 0.000 -0.326) 0.326 1.786 ( 0.000 0.000 0.326) 0.326 1.797 ( 0.000 0.000 -0.294) 0.294 1.797 ( 0.000 0.000 0.294) 0.294 1.881 ( 0.000 0.000 -4.257) 4.257 1.881 ( 0.000 0.000 4.257) 4.257 1.957 ( 0.000 0.000 -0.132) 0.132 1.957 ( 0.000 0.000 0.132) 0.132 1.960 ( 0.000 0.000 -3.464) 3.464 1.960 ( 0.000 0.000 3.464) 3.464 2.013 ( 0.000 0.000 -0.377) 0.377 2.013 ( 0.000 0.000 0.377) 0.377 2.069 ( 0.000 0.000 -0.543) 0.543 2.069 ( 0.000 0.000 0.543) 0.543 2.094 ( 0.000 0.000 -0.202) 0.202 2.094 ( 0.000 0.000 0.202) 0.202 2.112 ( 0.000 0.000 -1.709) 1.709 2.112 ( 0.000 0.000 1.709) 1.709 2.118 ( 0.000 0.000 -1.636) 1.636 2.118 ( 0.000 0.000 1.636) 1.636 2.210 ( 0.000 0.000 -1.269) 1.269 2.210 ( 0.000 0.000 1.269) 1.269 2.274 ( 0.000 0.000 -1.592) 1.592 2.274 ( 0.000 0.000 1.592) 1.592 2.427 ( 0.000 0.000 -0.326) 0.326 2.427 ( 0.000 0.000 0.326) 0.326 2.452 ( 0.000 0.000 -0.044) 0.044 2.452 ( 0.000 0.000 0.044) 0.044 2.502 ( 0.000 0.000 -0.615) 0.615 2.502 ( 0.000 0.000 0.615) 0.615 2.576 ( 0.000 0.000 -0.446) 0.446 2.576 ( 0.000 0.000 0.446) 0.446 2.814 ( 0.000 0.000 -0.031) 0.031 2.814 ( 0.000 0.000 0.031) 0.031 2.829 ( 0.000 0.000 -0.214) 0.214 2.829 ( 0.000 0.000 0.214) 0.214 2.867 ( 0.000 0.000 -0.307) 0.307 2.867 ( 0.000 0.000 0.307) 0.307 2.883 ( 0.000 0.000 -0.201) 0.201 2.883 ( 0.000 0.000 0.201) 0.201 3.820 ( 0.000 0.000 -0.444) 0.444 3.820 ( 0.000 0.000 0.444) 0.444 3.829 ( 0.000 0.000 -0.568) 0.568 3.829 ( 0.000 0.000 0.568) 0.568 4.046 ( 0.000 0.000 -0.291) 0.291 4.046 ( 0.000 0.000 0.291) 0.291 4.063 ( 0.000 0.000 -0.506) 0.506 4.063 ( 0.000 0.000 0.506) 0.506 4.428 ( 0.000 0.000 -0.023) 0.023 4.428 ( 0.000 0.000 0.023) 0.023 4.432 ( 0.000 0.000 -0.186) 0.186 4.432 ( 0.000 0.000 0.186) 0.186 6.552 ( 0.000 0.000 -0.037) 0.037 6.552 ( 0.000 0.000 0.037) 0.037 6.611 ( 0.000 0.000 -0.517) 0.517 6.611 ( 0.000 0.000 0.517) 0.517 6.707 ( 0.000 0.000 -0.420) 0.420 6.707 ( 0.000 0.000 0.420) 0.420 6.780 ( 0.000 0.000 -1.431) 1.431 6.780 ( 0.000 0.000 1.431) 1.431 6.864 ( 0.000 0.000 -0.433) 0.433 6.864 ( 0.000 0.000 0.433) 0.433 6.878 ( 0.000 0.000 -0.601) 0.601 6.878 ( 0.000 0.000 0.601) 0.601 7.072 ( 0.000 0.000 -0.093) 0.093 7.072 ( 0.000 0.000 0.093) 0.093 7.095 ( 0.000 0.000 -0.828) 0.828 7.095 ( 0.000 0.000 0.828) 0.828 ======================= Grid point 47 (20/24) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( -0.283 0.000 -1.827) 1.849 0.588 ( -0.283 0.000 1.827) 1.849 0.662 ( 0.920 0.000 -0.719) 1.167 0.662 ( 0.920 0.000 0.719) 1.167 0.704 ( -0.514 0.000 -1.905) 1.973 0.704 ( -0.514 0.000 1.905) 1.973 0.713 ( 4.693 0.000 -7.934) 9.218 0.713 ( 4.693 0.000 7.934) 9.218 0.813 ( -4.805 0.000 -5.613) 7.389 0.813 ( -4.805 0.000 5.613) 7.389 0.814 ( 1.059 0.000 -1.168) 1.576 0.814 ( 1.059 0.000 1.168) 1.576 0.903 ( 1.631 0.000 -2.370) 2.877 0.903 ( 1.631 0.000 2.370) 2.877 0.951 ( 0.689 0.000 -0.472) 0.835 0.951 ( 0.689 0.000 0.472) 0.835 1.003 ( -0.772 0.000 -1.883) 2.035 1.003 ( -0.772 0.000 1.883) 2.035 1.004 ( -4.835 0.000 -1.724) 5.133 1.004 ( -4.835 0.000 1.724) 5.133 1.084 ( 0.254 0.000 -1.786) 1.804 1.084 ( 0.254 0.000 1.786) 1.804 1.127 ( 0.732 0.000 -1.266) 1.462 1.127 ( 0.732 0.000 1.266) 1.462 1.182 ( 2.533 0.000 -1.466) 2.927 1.182 ( 2.533 0.000 1.466) 2.927 1.225 ( -0.713 0.000 -1.613) 1.764 1.225 ( -0.713 0.000 1.613) 1.764 1.244 ( 1.495 0.000 -2.502) 2.915 1.244 ( 1.495 0.000 2.502) 2.915 1.264 ( 3.060 0.000 -2.705) 4.084 1.264 ( 3.060 0.000 2.705) 4.084 1.295 ( -2.781 0.000 -3.723) 4.647 1.295 ( -2.781 0.000 3.723) 4.647 1.349 ( -3.157 0.000 -1.944) 3.707 1.349 ( -3.157 0.000 1.944) 3.707 1.384 ( 1.592 0.000 -0.120) 1.597 1.384 ( 1.592 0.000 0.120) 1.597 1.429 ( 0.382 0.000 -0.879) 0.958 1.429 ( 0.382 0.000 0.879) 0.958 1.442 ( -0.359 0.000 -1.275) 1.324 1.442 ( -0.359 0.000 1.275) 1.324 1.455 ( -1.709 0.000 -0.622) 1.819 1.455 ( -1.709 0.000 0.622) 1.819 1.556 ( 1.261 0.000 -2.245) 2.575 1.556 ( 1.261 0.000 2.245) 2.575 1.616 ( 0.506 0.000 -2.078) 2.139 1.616 ( 0.506 0.000 2.078) 2.139 1.634 ( 0.398 0.000 -0.725) 0.827 1.634 ( 0.398 0.000 0.725) 0.827 1.770 ( -0.088 0.000 -0.647) 0.653 1.770 ( -0.088 0.000 0.647) 0.653 1.772 ( -0.987 0.000 -0.525) 1.118 1.772 ( -0.987 0.000 0.525) 1.118 1.791 ( -0.238 0.000 -0.201) 0.311 1.791 ( -0.238 0.000 0.201) 0.311 1.901 ( 1.312 0.000 -2.797) 3.090 1.901 ( 1.312 0.000 2.797) 3.090 1.951 ( -0.754 0.000 -2.614) 2.720 1.951 ( -0.754 0.000 2.614) 2.720 1.967 ( 0.736 0.000 -0.404) 0.839 1.967 ( 0.736 0.000 0.404) 0.839 2.009 ( -0.336 0.000 -0.052) 0.340 2.009 ( -0.336 0.000 0.052) 0.340 2.075 ( 0.661 0.000 -0.392) 0.768 2.075 ( 0.661 0.000 0.392) 0.768 2.097 ( 0.305 0.000 -0.686) 0.751 2.097 ( 0.305 0.000 0.686) 0.751 2.099 ( -1.473 0.000 -0.692) 1.627 2.099 ( -1.473 0.000 0.692) 1.627 2.106 ( -0.533 0.000 -1.192) 1.306 2.106 ( -0.533 0.000 1.192) 1.306 2.230 ( 1.603 0.000 -1.508) 2.200 2.230 ( 1.603 0.000 1.508) 2.200 2.262 ( -1.099 0.000 -1.543) 1.894 2.262 ( -1.099 0.000 1.543) 1.894 2.427 ( -0.004 0.000 -0.162) 0.162 2.427 ( -0.004 0.000 0.162) 0.162 2.453 ( 0.031 0.000 -0.022) 0.038 2.453 ( 0.031 0.000 0.022) 0.038 2.504 ( 0.101 0.000 -0.315) 0.331 2.504 ( 0.101 0.000 0.315) 0.331 2.577 ( 0.070 0.000 -0.211) 0.222 2.577 ( 0.070 0.000 0.211) 0.222 2.817 ( 0.282 0.000 -0.087) 0.295 2.817 ( 0.282 0.000 0.087) 0.295 2.825 ( -0.285 0.000 -0.169) 0.332 2.825 ( -0.285 0.000 0.169) 0.332 2.867 ( 0.018 0.000 -0.158) 0.159 2.867 ( 0.018 0.000 0.158) 0.159 2.883 ( -0.027 0.000 -0.105) 0.108 2.883 ( -0.027 0.000 0.105) 0.108 3.820 ( 0.020 0.000 -0.221) 0.222 3.820 ( 0.020 0.000 0.221) 0.222 3.830 ( 0.011 0.000 -0.282) 0.282 3.830 ( 0.011 0.000 0.282) 0.282 4.046 ( 0.006 0.000 -0.147) 0.147 4.046 ( 0.006 0.000 0.147) 0.147 4.063 ( -0.019 0.000 -0.256) 0.257 4.063 ( -0.019 0.000 0.256) 0.257 4.429 ( 0.075 0.000 -0.099) 0.124 4.429 ( 0.075 0.000 0.099) 0.124 4.431 ( -0.077 0.000 -0.160) 0.178 4.431 ( -0.077 0.000 0.160) 0.178 6.552 ( 0.022 0.000 -0.016) 0.027 6.552 ( 0.022 0.000 0.016) 0.027 6.611 ( -0.008 0.000 -0.262) 0.262 6.611 ( -0.008 0.000 0.262) 0.262 6.709 ( 0.123 0.000 -0.220) 0.253 6.709 ( 0.123 0.000 0.220) 0.253 6.780 ( 0.004 0.000 -0.730) 0.730 6.780 ( 0.004 0.000 0.730) 0.730 6.867 ( 0.344 0.000 -0.598) 0.690 6.867 ( 0.344 0.000 0.598) 0.690 6.874 ( -0.353 0.000 -0.661) 0.749 6.874 ( -0.353 0.000 0.661) 0.749 7.076 ( 0.463 0.000 -0.295) 0.549 7.076 ( 0.463 0.000 0.295) 0.549 7.089 ( -0.608 0.000 -0.638) 0.882 7.089 ( -0.608 0.000 0.638) 0.882 ======================= Grid point 51 (21/24) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 0.000 5.262 -1.429) 5.452 0.656 ( 0.000 5.262 1.429) 5.452 0.659 ( 0.000 0.919 -4.859) 4.946 0.659 ( 0.000 0.919 4.859) 4.946 0.703 ( 0.000 4.069 -3.115) 5.124 0.703 ( 0.000 4.069 3.115) 5.124 0.742 ( 0.000 2.845 -4.039) 4.940 0.742 ( 0.000 2.845 4.039) 4.940 0.799 ( 0.000 0.644 -4.154) 4.204 0.799 ( 0.000 0.644 4.154) 4.204 0.858 ( 0.000 1.135 -0.775) 1.375 0.858 ( 0.000 1.135 0.775) 1.375 0.905 ( 0.000 -0.325 -1.910) 1.937 0.905 ( 0.000 -0.325 1.910) 1.937 0.945 ( 0.000 0.595 -3.538) 3.588 0.945 ( 0.000 0.595 3.538) 3.588 1.009 ( 0.000 -1.993 -2.156) 2.936 1.009 ( 0.000 -1.993 2.156) 2.936 1.018 ( 0.000 -1.857 -0.266) 1.876 1.018 ( 0.000 -1.857 0.266) 1.876 1.084 ( 0.000 -2.414 -0.022) 2.414 1.084 ( 0.000 -2.414 0.022) 2.414 1.104 ( 0.000 1.416 -1.926) 2.390 1.104 ( 0.000 1.416 1.926) 2.390 1.192 ( 0.000 3.071 -0.467) 3.107 1.192 ( 0.000 3.071 0.467) 3.107 1.209 ( 0.000 -0.823 -0.061) 0.826 1.209 ( 0.000 -0.823 0.061) 0.826 1.230 ( 0.000 -0.725 -0.720) 1.022 1.230 ( 0.000 -0.725 0.720) 1.022 1.242 ( 0.000 0.555 -0.724) 0.912 1.242 ( 0.000 0.555 0.724) 0.912 1.299 ( 0.000 -3.001 -2.388) 3.835 1.299 ( 0.000 -3.001 2.388) 3.835 1.355 ( 0.000 -0.087 -2.390) 2.392 1.355 ( 0.000 -0.087 2.390) 2.392 1.386 ( 0.000 -1.802 -0.915) 2.021 1.386 ( 0.000 -1.802 0.915) 2.021 1.419 ( 0.000 0.429 -0.557) 0.703 1.419 ( 0.000 0.429 0.557) 0.703 1.456 ( 0.000 1.279 -2.438) 2.753 1.456 ( 0.000 1.279 2.438) 2.753 1.509 ( 0.000 2.178 -0.703) 2.288 1.509 ( 0.000 2.178 0.703) 2.288 1.545 ( 0.000 1.566 -3.520) 3.853 1.545 ( 0.000 1.566 3.520) 3.853 1.588 ( 0.000 -2.531 -3.362) 4.208 1.588 ( 0.000 -2.531 3.362) 4.208 1.615 ( 0.000 -0.258 -1.659) 1.679 1.615 ( 0.000 -0.258 1.659) 1.679 1.692 ( 0.000 -4.043 -0.825) 4.126 1.692 ( 0.000 -4.043 0.825) 4.126 1.803 ( 0.000 -0.196 -1.290) 1.304 1.803 ( 0.000 -0.196 1.290) 1.304 1.839 ( 0.000 -3.540 -2.694) 4.449 1.839 ( 0.000 -3.540 2.694) 4.449 1.850 ( 0.000 2.176 -1.236) 2.503 1.850 ( 0.000 2.176 1.236) 2.503 1.918 ( 0.000 -1.540 -3.108) 3.468 1.918 ( 0.000 -1.540 3.108) 3.468 1.967 ( 0.000 -0.511 -0.235) 0.563 1.967 ( 0.000 -0.511 0.235) 0.563 2.025 ( 0.000 0.876 -0.409) 0.967 2.025 ( 0.000 0.876 0.409) 0.967 2.051 ( 0.000 -0.983 -0.415) 1.067 2.051 ( 0.000 -0.983 0.415) 1.067 2.088 ( 0.000 -1.666 -0.983) 1.935 2.088 ( 0.000 -1.666 0.983) 1.935 2.116 ( 0.000 1.733 -0.666) 1.857 2.116 ( 0.000 1.733 0.666) 1.857 2.162 ( 0.000 3.122 -1.842) 3.625 2.162 ( 0.000 3.122 1.842) 3.625 2.216 ( 0.000 0.383 -1.831) 1.870 2.216 ( 0.000 0.383 1.831) 1.870 2.263 ( 0.000 -1.042 -1.477) 1.808 2.263 ( 0.000 -1.042 1.477) 1.808 2.430 ( 0.000 0.325 -0.268) 0.421 2.430 ( 0.000 0.325 0.268) 0.421 2.451 ( 0.000 -0.147 -0.007) 0.147 2.451 ( 0.000 -0.147 0.007) 0.147 2.515 ( 0.000 1.266 -0.585) 1.395 2.515 ( 0.000 1.266 0.585) 1.395 2.573 ( 0.000 -0.328 -0.277) 0.429 2.573 ( 0.000 -0.328 0.277) 0.429 2.814 ( 0.000 0.002 -0.019) 0.019 2.814 ( 0.000 0.002 0.019) 0.019 2.828 ( 0.000 -0.036 -0.181) 0.184 2.828 ( 0.000 -0.036 0.181) 0.184 2.870 ( 0.000 0.302 -0.264) 0.401 2.870 ( 0.000 0.302 0.264) 0.401 2.883 ( 0.000 0.002 -0.134) 0.134 2.883 ( 0.000 0.002 0.134) 0.134 3.821 ( 0.000 0.082 -0.362) 0.371 3.821 ( 0.000 0.082 0.362) 0.371 3.828 ( 0.000 -0.097 -0.458) 0.468 3.828 ( 0.000 -0.097 0.458) 0.468 4.047 ( 0.000 0.125 -0.210) 0.244 4.047 ( 0.000 0.125 0.210) 0.244 4.061 ( 0.000 -0.213 -0.436) 0.486 4.061 ( 0.000 -0.213 0.436) 0.486 4.428 ( 0.000 0.003 -0.020) 0.020 4.428 ( 0.000 0.003 0.020) 0.020 4.432 ( 0.000 -0.003 -0.152) 0.152 4.432 ( 0.000 -0.003 0.152) 0.152 6.558 ( 0.000 0.658 -0.004) 0.658 6.558 ( 0.000 0.658 0.004) 0.658 6.607 ( 0.000 -0.446 -0.458) 0.640 6.607 ( 0.000 -0.446 0.458) 0.640 6.712 ( 0.000 0.554 -0.523) 0.762 6.712 ( 0.000 0.554 0.523) 0.762 6.773 ( 0.000 -0.781 -1.335) 1.547 6.773 ( 0.000 -0.781 1.335) 1.547 6.864 ( 0.000 0.001 -0.361) 0.361 6.864 ( 0.000 0.001 0.361) 0.361 6.879 ( 0.000 0.047 -0.489) 0.491 6.879 ( 0.000 0.047 0.489) 0.491 7.071 ( 0.000 -0.013 -0.068) 0.069 7.071 ( 0.000 -0.013 0.068) 0.069 7.093 ( 0.000 -0.207 -0.671) 0.702 7.093 ( 0.000 -0.207 0.671) 0.702 ======================= Grid point 53 (22/24) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -0.290 5.563 -1.118) 5.681 0.649 ( -0.290 5.563 1.118) 5.681 0.677 ( 1.121 1.044 -2.656) 3.065 0.677 ( 1.121 1.044 2.656) 3.065 0.718 ( 0.945 1.708 -4.021) 4.470 0.718 ( 0.945 1.708 4.021) 4.470 0.745 ( 0.336 2.544 -2.557) 3.623 0.745 ( 0.336 2.544 2.557) 3.623 0.802 ( -0.030 1.088 -1.775) 2.082 0.802 ( -0.030 1.088 1.775) 2.082 0.856 ( -0.614 2.533 -1.736) 3.132 0.856 ( -0.614 2.533 1.736) 3.132 0.914 ( 1.033 0.993 -2.279) 2.692 0.914 ( 1.033 0.993 2.279) 2.692 0.945 ( -0.050 -0.740 -3.685) 3.758 0.945 ( -0.050 -0.740 3.685) 3.758 0.966 ( -0.684 -1.194 -4.416) 4.625 0.966 ( -0.684 -1.194 4.416) 4.625 1.021 ( -2.025 -0.335 -1.327) 2.444 1.021 ( -2.025 -0.335 1.327) 2.444 1.078 ( -1.283 0.246 -1.472) 1.968 1.078 ( -1.283 0.246 1.472) 1.968 1.107 ( 1.357 -1.535 -0.633) 2.144 1.107 ( 1.357 -1.535 0.633) 2.144 1.194 ( 1.144 0.354 -1.424) 1.861 1.194 ( 1.144 0.354 1.424) 1.861 1.217 ( -0.474 -0.763 -0.934) 1.296 1.217 ( -0.474 -0.763 0.934) 1.296 1.237 ( 0.618 -1.003 -1.026) 1.563 1.237 ( 0.618 -1.003 1.026) 1.563 1.268 ( 1.306 -0.654 -0.537) 1.556 1.268 ( 1.306 -0.654 0.537) 1.556 1.288 ( 0.069 0.120 -1.420) 1.427 1.288 ( 0.069 0.120 1.420) 1.427 1.334 ( -2.382 -1.988 -1.741) 3.558 1.334 ( -2.382 -1.988 1.741) 3.558 1.379 ( 0.525 -0.046 -1.203) 1.314 1.379 ( 0.525 -0.046 1.203) 1.314 1.422 ( -0.499 -0.403 -0.597) 0.876 1.422 ( -0.499 -0.403 0.597) 0.876 1.449 ( -0.666 1.401 -1.223) 1.976 1.449 ( -0.666 1.401 1.223) 1.976 1.495 ( -0.279 2.579 -0.142) 2.598 1.495 ( -0.279 2.579 0.142) 2.598 1.562 ( 0.986 0.641 -2.553) 2.811 1.562 ( 0.986 0.641 2.553) 2.811 1.599 ( 0.447 -1.787 -1.937) 2.673 1.599 ( 0.447 -1.787 1.937) 2.673 1.624 ( 0.713 -0.198 -0.327) 0.809 1.624 ( 0.713 -0.198 0.327) 0.809 1.688 ( -0.308 -4.389 -0.553) 4.435 1.688 ( -0.308 -4.389 0.553) 4.435 1.771 ( -1.557 -1.086 -0.333) 1.927 1.771 ( -1.557 -1.086 0.333) 1.927 1.845 ( -0.039 0.737 -0.241) 0.776 1.845 ( -0.039 0.737 0.241) 0.776 1.878 ( 2.052 -1.376 -1.868) 3.097 1.878 ( 2.052 -1.376 1.868) 3.097 1.908 ( -0.943 -0.947 -2.626) 2.946 1.908 ( -0.943 -0.947 2.626) 2.946 1.986 ( 1.570 -0.989 -0.220) 1.869 1.986 ( 1.570 -0.989 0.220) 1.869 2.021 ( -0.706 1.425 -0.140) 1.596 2.021 ( -0.706 1.425 0.140) 1.596 2.046 ( -0.259 -0.586 -0.545) 0.842 2.046 ( -0.259 -0.586 0.545) 0.842 2.069 ( -1.175 -1.999 -0.549) 2.383 2.069 ( -1.175 -1.999 0.549) 2.383 2.118 ( 0.034 1.472 -0.480) 1.549 2.118 ( 0.034 1.472 0.480) 1.549 2.164 ( 0.085 3.584 -0.770) 3.667 2.164 ( 0.085 3.584 0.770) 3.667 2.229 ( 1.217 -0.521 -1.814) 2.245 2.229 ( 1.217 -0.521 1.814) 2.245 2.253 ( -0.990 -0.675 -1.576) 1.980 2.253 ( -0.990 -0.675 1.576) 1.980 2.431 ( 0.021 0.354 -0.135) 0.379 2.431 ( 0.021 0.354 0.135) 0.379 2.451 ( -0.007 -0.185 -0.006) 0.185 2.451 ( -0.007 -0.185 0.006) 0.185 2.517 ( 0.094 1.248 -0.298) 1.287 2.517 ( 0.094 1.248 0.298) 1.287 2.574 ( 0.043 -0.368 -0.131) 0.394 2.574 ( 0.043 -0.368 0.131) 0.394 2.817 ( 0.290 0.014 -0.075) 0.300 2.817 ( 0.290 0.014 0.075) 0.300 2.825 ( -0.280 -0.028 -0.148) 0.318 2.825 ( -0.280 -0.028 0.148) 0.318 2.870 ( 0.023 0.311 -0.137) 0.340 2.870 ( 0.023 0.311 0.137) 0.340 2.883 ( -0.027 0.001 -0.071) 0.076 2.883 ( -0.027 0.001 0.071) 0.076 3.821 ( 0.019 0.081 -0.180) 0.198 3.821 ( 0.019 0.081 0.180) 0.198 3.829 ( 0.007 -0.104 -0.228) 0.251 3.829 ( 0.007 -0.104 0.228) 0.251 4.047 ( 0.006 0.126 -0.106) 0.164 4.047 ( 0.006 0.126 0.106) 0.164 4.061 ( -0.017 -0.210 -0.221) 0.305 4.061 ( -0.017 -0.210 0.221) 0.305 4.429 ( 0.076 0.004 -0.083) 0.113 4.429 ( 0.076 0.004 0.083) 0.113 4.431 ( -0.078 -0.003 -0.133) 0.154 4.431 ( -0.078 -0.003 0.133) 0.154 6.558 ( 0.028 0.669 -0.003) 0.670 6.558 ( 0.028 0.669 0.003) 0.670 6.607 ( -0.007 -0.447 -0.233) 0.504 6.607 ( -0.007 -0.447 0.233) 0.504 6.714 ( 0.125 0.561 -0.276) 0.638 6.714 ( 0.125 0.561 0.276) 0.638 6.773 ( -0.003 -0.796 -0.685) 1.050 6.773 ( -0.003 -0.796 0.685) 1.050 6.867 ( 0.353 0.008 -0.485) 0.600 6.867 ( 0.353 0.008 0.485) 0.600 6.875 ( -0.369 0.030 -0.534) 0.650 6.875 ( -0.369 0.030 0.534) 0.650 7.076 ( 0.434 -0.046 -0.242) 0.499 7.076 ( 0.434 -0.046 0.242) 0.499 7.087 ( -0.571 -0.163 -0.522) 0.790 7.087 ( -0.571 -0.163 0.522) 0.790 ======================= Grid point 57 (23/24) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 0.000 0.903 -2.900) 3.037 0.678 ( 0.000 0.903 2.900) 3.037 0.721 ( 0.000 1.499 -1.838) 2.371 0.721 ( 0.000 1.499 1.838) 2.371 0.750 ( 0.000 0.527 -2.298) 2.357 0.750 ( 0.000 0.527 2.298) 2.357 0.813 ( 0.000 2.817 -0.692) 2.901 0.813 ( 0.000 2.817 0.692) 2.901 0.822 ( 0.000 2.622 -2.185) 3.413 0.822 ( 0.000 2.622 2.185) 3.413 0.880 ( 0.000 -2.091 -2.108) 2.969 0.880 ( 0.000 -2.091 2.108) 2.969 0.920 ( 0.000 3.756 -0.391) 3.777 0.920 ( 0.000 3.756 0.391) 3.777 0.946 ( 0.000 -0.931 -1.421) 1.698 0.946 ( 0.000 -0.931 1.421) 1.698 0.994 ( 0.000 2.557 -2.593) 3.642 0.994 ( 0.000 2.557 2.593) 3.642 1.018 ( 0.000 0.347 -0.922) 0.985 1.018 ( 0.000 0.347 0.922) 0.985 1.043 ( 0.000 -0.687 -0.881) 1.117 1.043 ( 0.000 -0.687 0.881) 1.117 1.128 ( 0.000 0.059 -0.359) 0.364 1.128 ( 0.000 0.059 0.359) 0.364 1.167 ( 0.000 -4.184 -1.396) 4.410 1.167 ( 0.000 -4.184 1.396) 4.410 1.180 ( 0.000 -2.519 -0.357) 2.544 1.180 ( 0.000 -2.519 0.357) 2.544 1.224 ( 0.000 0.122 -0.420) 0.438 1.224 ( 0.000 0.122 0.420) 0.438 1.252 ( 0.000 -0.492 -0.251) 0.552 1.252 ( 0.000 -0.492 0.251) 0.552 1.282 ( 0.000 2.259 -1.466) 2.693 1.282 ( 0.000 2.259 1.466) 2.693 1.331 ( 0.000 -2.249 -3.591) 4.237 1.331 ( 0.000 -2.249 3.591) 4.237 1.366 ( 0.000 -0.186 -0.943) 0.961 1.366 ( 0.000 -0.186 0.943) 0.961 1.418 ( 0.000 -0.232 -0.087) 0.248 1.418 ( 0.000 -0.232 0.087) 0.248 1.476 ( 0.000 0.551 -1.289) 1.402 1.476 ( 0.000 0.551 1.289) 1.402 1.535 ( 0.000 -1.241 -1.126) 1.676 1.535 ( 0.000 -1.241 1.126) 1.676 1.561 ( 0.000 2.622 -0.358) 2.647 1.561 ( 0.000 2.622 0.358) 2.647 1.588 ( 0.000 1.154 -1.988) 2.299 1.588 ( 0.000 1.154 1.988) 2.299 1.616 ( 0.000 0.598 -0.446) 0.746 1.616 ( 0.000 0.598 0.446) 0.746 1.646 ( 0.000 -1.091 -0.313) 1.135 1.646 ( 0.000 -1.091 0.313) 1.135 1.762 ( 0.000 -2.685 -1.437) 3.046 1.762 ( 0.000 -2.685 1.437) 3.046 1.769 ( 0.000 -3.103 -1.670) 3.524 1.769 ( 0.000 -3.103 1.670) 3.524 1.885 ( 0.000 1.534 -1.109) 1.893 1.885 ( 0.000 1.534 1.109) 1.893 1.928 ( 0.000 1.265 -0.894) 1.549 1.928 ( 0.000 1.265 0.894) 1.549 1.944 ( 0.000 -1.309 -0.608) 1.443 1.944 ( 0.000 -1.309 0.608) 1.443 2.023 ( 0.000 -1.250 -0.777) 1.471 2.023 ( 0.000 -1.250 0.777) 1.471 2.047 ( 0.000 0.413 -0.046) 0.415 2.047 ( 0.000 0.413 0.046) 0.415 2.066 ( 0.000 -0.436 -0.158) 0.464 2.066 ( 0.000 -0.436 0.158) 0.464 2.147 ( 0.000 1.260 -0.896) 1.546 2.147 ( 0.000 1.260 0.896) 1.546 2.211 ( 0.000 2.066 -1.723) 2.690 2.211 ( 0.000 2.066 1.723) 2.690 2.215 ( 0.000 -0.357 -1.485) 1.527 2.215 ( 0.000 -0.357 1.485) 1.527 2.242 ( 0.000 -1.199 -1.353) 1.808 2.242 ( 0.000 -1.199 1.353) 1.808 2.438 ( 0.000 0.421 -0.150) 0.447 2.438 ( 0.000 0.421 0.150) 0.447 2.447 ( 0.000 -0.292 -0.058) 0.298 2.447 ( 0.000 -0.292 0.058) 0.298 2.540 ( 0.000 1.269 -0.405) 1.332 2.540 ( 0.000 1.269 0.405) 1.332 2.563 ( 0.000 -0.756 -0.075) 0.759 2.563 ( 0.000 -0.756 0.075) 0.759 2.814 ( 0.000 0.008 -0.002) 0.008 2.814 ( 0.000 0.008 0.002) 0.008 2.828 ( 0.000 -0.028 -0.076) 0.081 2.828 ( 0.000 -0.028 0.076) 0.081 2.876 ( 0.000 0.275 -0.139) 0.308 2.876 ( 0.000 0.275 0.139) 0.308 2.882 ( 0.000 -0.083 -0.005) 0.083 2.882 ( 0.000 -0.083 0.005) 0.083 3.823 ( 0.000 0.118 -0.134) 0.179 3.823 ( 0.000 0.118 0.134) 0.179 3.826 ( 0.000 -0.127 -0.179) 0.220 3.826 ( 0.000 -0.127 0.179) 0.220 4.051 ( 0.000 0.230 -0.008) 0.230 4.051 ( 0.000 0.230 0.008) 0.230 4.056 ( 0.000 -0.285 -0.240) 0.372 4.056 ( 0.000 -0.285 0.240) 0.372 4.428 ( 0.000 0.002 -0.008) 0.009 4.428 ( 0.000 0.002 0.008) 0.009 4.432 ( 0.000 -0.002 -0.059) 0.059 4.432 ( 0.000 -0.002 0.059) 0.059 6.574 ( 0.000 0.958 -0.093) 0.963 6.574 ( 0.000 0.958 0.093) 0.963 6.595 ( 0.000 -0.857 -0.276) 0.900 6.595 ( 0.000 -0.857 0.276) 0.900 6.727 ( 0.000 0.950 -0.648) 1.150 6.727 ( 0.000 0.950 0.648) 1.150 6.755 ( 0.000 -1.062 -0.955) 1.428 6.755 ( 0.000 -1.062 0.955) 1.428 6.864 ( 0.000 0.001 -0.144) 0.144 6.864 ( 0.000 0.001 0.144) 0.144 6.879 ( 0.000 0.030 -0.189) 0.191 6.879 ( 0.000 0.030 0.189) 0.191 7.071 ( 0.000 -0.005 -0.019) 0.020 7.071 ( 0.000 -0.005 0.019) 0.020 7.090 ( 0.000 -0.131 -0.259) 0.290 7.090 ( 0.000 -0.131 0.259) 0.290 ======================= Grid point 59 (24/24) ======================= q-point: ( 0.33 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 1.394 0.770 -2.185) 2.703 0.694 ( 1.394 0.770 2.185) 2.703 0.721 ( -0.637 0.756 -0.735) 1.232 0.721 ( -0.637 0.756 0.735) 1.232 0.756 ( 1.306 2.520 -3.717) 4.676 0.756 ( 1.306 2.520 3.717) 4.676 0.798 ( -2.366 3.494 -3.075) 5.221 0.798 ( -2.366 3.494 3.075) 5.221 0.827 ( 1.065 0.226 -1.135) 1.573 0.827 ( 1.065 0.226 1.135) 1.573 0.862 ( -1.070 -2.268 -2.300) 3.402 0.862 ( -1.070 -2.268 2.300) 3.402 0.937 ( -0.486 0.808 -1.319) 1.621 0.937 ( -0.486 0.808 1.319) 1.621 0.947 ( 1.402 0.745 -1.045) 1.901 0.947 ( 1.402 0.745 1.045) 1.901 0.996 ( -0.000 4.130 -1.253) 4.316 0.996 ( -0.000 4.130 1.253) 4.316 1.018 ( 1.332 1.690 -1.444) 2.591 1.018 ( 1.332 1.690 1.444) 2.591 1.075 ( 1.747 -1.396 -1.603) 2.752 1.075 ( 1.747 -1.396 1.603) 2.752 1.109 ( -2.587 2.282 -2.075) 4.025 1.109 ( -2.587 2.282 2.075) 4.025 1.159 ( -0.109 -4.246 -0.866) 4.335 1.159 ( -0.109 -4.246 0.866) 4.335 1.178 ( -0.234 -4.017 -0.441) 4.048 1.178 ( -0.234 -4.017 0.441) 4.048 1.223 ( 0.762 0.471 -0.241) 0.928 1.223 ( 0.762 0.471 0.241) 0.928 1.254 ( 0.037 -0.426 -0.790) 0.898 1.254 ( 0.037 -0.426 0.790) 0.898 1.286 ( -0.108 -0.872 -0.519) 1.021 1.286 ( -0.108 -0.872 0.519) 1.021 1.299 ( -2.090 -0.734 -1.760) 2.829 1.299 ( -2.090 -0.734 1.760) 2.829 1.386 ( 1.661 0.444 -0.900) 1.940 1.386 ( 1.661 0.444 0.900) 1.940 1.417 ( -0.358 -0.134 -0.275) 0.471 1.417 ( -0.358 -0.134 0.275) 0.471 1.475 ( -0.486 1.259 -1.245) 1.836 1.475 ( -0.486 1.259 1.245) 1.836 1.510 ( -1.169 -1.202 -1.184) 2.053 1.510 ( -1.169 -1.202 1.184) 2.053 1.576 ( 1.356 1.661 -2.274) 3.125 1.576 ( 1.356 1.661 2.274) 3.125 1.596 ( -0.365 0.493 -3.096) 3.156 1.596 ( -0.365 0.493 3.096) 3.156 1.626 ( 0.924 -0.065 -0.628) 1.119 1.626 ( 0.924 -0.065 0.628) 1.119 1.640 ( -0.572 -0.751 -1.285) 1.595 1.640 ( -0.572 -0.751 1.285) 1.595 1.741 ( -0.845 -0.562 -0.171) 1.029 1.741 ( -0.845 -0.562 0.171) 1.029 1.784 ( 0.442 -4.326 -0.190) 4.352 1.784 ( 0.442 -4.326 0.190) 4.352 1.897 ( 0.974 1.401 -0.532) 1.787 1.897 ( 0.974 1.401 0.532) 1.787 1.922 ( -0.541 0.710 -0.462) 1.006 1.922 ( -0.541 0.710 0.462) 1.006 1.961 ( 1.377 -0.282 -0.253) 1.428 1.961 ( 1.377 -0.282 0.253) 1.428 2.015 ( -0.821 -2.298 -0.529) 2.497 2.015 ( -0.821 -2.298 0.529) 2.497 2.046 ( -0.018 0.643 -0.157) 0.662 2.046 ( -0.018 0.643 0.157) 0.662 2.054 ( -0.708 0.154 -0.202) 0.752 2.054 ( -0.708 0.154 0.202) 0.752 2.152 ( 0.298 2.025 -0.706) 2.165 2.152 ( 0.298 2.025 0.706) 2.165 2.202 ( -0.696 -1.635 -1.085) 2.082 2.202 ( -0.696 -1.635 1.085) 2.082 2.218 ( 0.401 1.845 -0.490) 1.951 2.218 ( 0.401 1.845 0.490) 1.951 2.244 ( 0.020 -0.653 -0.592) 0.882 2.244 ( 0.020 -0.653 0.592) 0.882 2.438 ( 0.049 0.445 -0.079) 0.455 2.438 ( 0.049 0.445 0.079) 0.455 2.446 ( -0.033 -0.311 -0.033) 0.314 2.446 ( -0.033 -0.311 0.033) 0.314 2.542 ( 0.087 1.314 -0.215) 1.334 2.542 ( 0.087 1.314 0.215) 1.334 2.563 ( -0.022 -0.843 -0.057) 0.846 2.563 ( -0.022 -0.843 0.057) 0.846 2.818 ( 0.324 0.021 -0.036) 0.327 2.818 ( 0.324 0.021 0.036) 0.327 2.825 ( -0.293 -0.029 -0.068) 0.302 2.825 ( -0.293 -0.029 0.068) 0.302 2.877 ( 0.052 0.319 -0.081) 0.334 2.877 ( 0.052 0.319 0.081) 0.334 2.882 ( -0.049 -0.124 -0.020) 0.135 2.882 ( -0.049 -0.124 0.020) 0.135 3.823 ( 0.025 0.135 -0.069) 0.154 3.823 ( 0.025 0.135 0.069) 0.154 3.826 ( -0.008 -0.149 -0.093) 0.176 3.826 ( -0.008 -0.149 0.093) 0.176 4.051 ( 0.010 0.241 -0.008) 0.242 4.051 ( 0.010 0.241 0.008) 0.242 4.056 ( -0.016 -0.293 -0.125) 0.319 4.056 ( -0.016 -0.293 0.125) 0.319 4.429 ( 0.079 0.002 -0.034) 0.086 4.429 ( 0.079 0.002 0.034) 0.086 4.431 ( -0.081 -0.002 -0.053) 0.097 4.431 ( -0.081 -0.002 0.053) 0.097 6.575 ( 0.064 1.031 -0.055) 1.034 6.575 ( 0.064 1.031 0.055) 1.034 6.594 ( -0.032 -0.924 -0.147) 0.936 6.594 ( -0.032 -0.924 0.147) 0.936 6.729 ( 0.188 1.089 -0.386) 1.171 6.729 ( 0.188 1.089 0.386) 1.171 6.754 ( -0.073 -1.205 -0.541) 1.323 6.754 ( -0.073 -1.205 0.541) 1.323 6.867 ( 0.367 0.005 -0.186) 0.412 6.867 ( 0.367 0.005 0.186) 0.412 6.875 ( -0.394 0.019 -0.204) 0.444 6.875 ( -0.394 0.019 0.204) 0.444 7.075 ( 0.387 -0.025 -0.096) 0.399 7.075 ( 0.387 -0.025 0.096) 0.399 7.084 ( -0.511 -0.103 -0.206) 0.560 7.084 ( -0.511 -0.103 0.206) 0.560 =================== 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 3/10800 10.0 2.178 3.567 2.650 0.000 0.000 0.000 3/10800 20.0 0.624 0.975 0.883 0.000 0.000 0.000 3/10800 30.0 0.365 0.570 0.565 0.000 0.000 0.000 3/10800 40.0 0.262 0.410 0.445 0.000 0.000 0.000 3/10800 50.0 0.206 0.323 0.382 0.000 0.000 0.000 3/10800 60.0 0.170 0.268 0.342 0.000 0.000 0.000 3/10800 70.0 0.146 0.229 0.313 0.000 0.000 0.000 3/10800 80.0 0.127 0.200 0.290 0.000 0.000 0.000 3/10800 90.0 0.113 0.178 0.272 0.000 0.000 0.000 3/10800 100.0 0.102 0.160 0.256 0.000 0.000 0.000 3/10800 110.0 0.093 0.146 0.243 0.000 0.000 0.000 3/10800 120.0 0.086 0.134 0.231 0.000 0.000 0.000 3/10800 130.0 0.079 0.124 0.220 0.000 0.000 0.000 3/10800 140.0 0.074 0.115 0.210 0.000 0.000 0.000 3/10800 150.0 0.069 0.108 0.202 0.000 0.000 0.000 3/10800 160.0 0.065 0.101 0.194 0.000 0.000 0.000 3/10800 170.0 0.061 0.095 0.186 0.000 0.000 0.000 3/10800 180.0 0.058 0.090 0.180 0.000 0.000 0.000 3/10800 190.0 0.055 0.085 0.173 0.000 0.000 0.000 3/10800 200.0 0.052 0.081 0.167 0.000 0.000 0.000 3/10800 210.0 0.050 0.077 0.162 0.000 0.000 0.000 3/10800 220.0 0.048 0.074 0.157 0.000 0.000 0.000 3/10800 230.0 0.046 0.071 0.152 0.000 0.000 0.000 3/10800 240.0 0.044 0.068 0.148 0.000 0.000 0.000 3/10800 250.0 0.042 0.065 0.144 0.000 0.000 0.000 3/10800 260.0 0.041 0.063 0.140 0.000 0.000 0.000 3/10800 270.0 0.039 0.061 0.136 0.000 0.000 0.000 3/10800 280.0 0.038 0.058 0.133 0.000 0.000 0.000 3/10800 290.0 0.037 0.056 0.129 0.000 0.000 0.000 3/10800 300.0 0.035 0.055 0.126 0.000 0.000 0.000 3/10800 310.0 0.034 0.053 0.123 0.000 0.000 0.000 3/10800 320.0 0.033 0.051 0.120 0.000 0.000 0.000 3/10800 330.0 0.032 0.050 0.118 0.000 0.000 0.000 3/10800 340.0 0.031 0.048 0.115 0.000 0.000 0.000 3/10800 350.0 0.031 0.047 0.113 0.000 0.000 0.000 3/10800 360.0 0.030 0.046 0.110 0.000 0.000 0.000 3/10800 370.0 0.029 0.045 0.108 0.000 0.000 0.000 3/10800 380.0 0.028 0.043 0.106 0.000 0.000 0.000 3/10800 390.0 0.028 0.042 0.104 0.000 0.000 0.000 3/10800 400.0 0.027 0.041 0.102 0.000 0.000 0.000 3/10800 410.0 0.026 0.040 0.100 0.000 0.000 0.000 3/10800 420.0 0.026 0.039 0.098 0.000 0.000 0.000 3/10800 430.0 0.025 0.038 0.096 0.000 0.000 0.000 3/10800 440.0 0.024 0.038 0.095 0.000 0.000 0.000 3/10800 450.0 0.024 0.037 0.093 0.000 0.000 0.000 3/10800 460.0 0.023 0.036 0.092 0.000 0.000 0.000 3/10800 470.0 0.023 0.035 0.090 0.000 0.000 0.000 3/10800 480.0 0.023 0.035 0.089 0.000 0.000 0.000 3/10800 490.0 0.022 0.034 0.087 0.000 0.000 0.000 3/10800 500.0 0.022 0.033 0.086 0.000 0.000 0.000 3/10800 510.0 0.021 0.033 0.085 0.000 0.000 0.000 3/10800 520.0 0.021 0.032 0.083 0.000 0.000 0.000 3/10800 530.0 0.020 0.031 0.082 0.000 0.000 0.000 3/10800 540.0 0.020 0.031 0.081 0.000 0.000 0.000 3/10800 550.0 0.020 0.030 0.080 0.000 0.000 0.000 3/10800 560.0 0.019 0.030 0.079 0.000 0.000 0.000 3/10800 570.0 0.019 0.029 0.077 0.000 0.000 0.000 3/10800 580.0 0.019 0.029 0.076 0.000 0.000 0.000 3/10800 590.0 0.018 0.028 0.075 0.000 0.000 0.000 3/10800 600.0 0.018 0.028 0.074 0.000 0.000 0.000 3/10800 610.0 0.018 0.027 0.073 0.000 0.000 0.000 3/10800 620.0 0.018 0.027 0.072 0.000 0.000 0.000 3/10800 630.0 0.017 0.026 0.071 0.000 0.000 0.000 3/10800 640.0 0.017 0.026 0.071 0.000 0.000 0.000 3/10800 650.0 0.017 0.026 0.070 0.000 0.000 0.000 3/10800 660.0 0.017 0.025 0.069 0.000 0.000 0.000 3/10800 670.0 0.016 0.025 0.068 0.000 0.000 0.000 3/10800 680.0 0.016 0.025 0.067 0.000 0.000 0.000 3/10800 690.0 0.016 0.024 0.066 0.000 0.000 0.000 3/10800 700.0 0.016 0.024 0.066 0.000 0.000 0.000 3/10800 710.0 0.015 0.024 0.065 0.000 0.000 0.000 3/10800 720.0 0.015 0.023 0.064 0.000 0.000 0.000 3/10800 730.0 0.015 0.023 0.063 0.000 0.000 0.000 3/10800 740.0 0.015 0.023 0.063 0.000 0.000 0.000 3/10800 750.0 0.015 0.022 0.062 0.000 0.000 0.000 3/10800 760.0 0.014 0.022 0.061 0.000 0.000 0.000 3/10800 770.0 0.014 0.022 0.061 0.000 0.000 0.000 3/10800 780.0 0.014 0.021 0.060 0.000 0.000 0.000 3/10800 790.0 0.014 0.021 0.059 0.000 0.000 0.000 3/10800 800.0 0.014 0.021 0.059 0.000 0.000 0.000 3/10800 810.0 0.014 0.021 0.058 0.000 0.000 0.000 3/10800 820.0 0.013 0.020 0.058 0.000 0.000 0.000 3/10800 830.0 0.013 0.020 0.057 0.000 0.000 0.000 3/10800 840.0 0.013 0.020 0.057 0.000 0.000 0.000 3/10800 850.0 0.013 0.020 0.056 0.000 0.000 0.000 3/10800 860.0 0.013 0.019 0.055 0.000 0.000 0.000 3/10800 870.0 0.013 0.019 0.055 0.000 0.000 0.000 3/10800 880.0 0.012 0.019 0.054 0.000 0.000 0.000 3/10800 890.0 0.012 0.019 0.054 0.000 0.000 0.000 3/10800 900.0 0.012 0.019 0.053 0.000 0.000 0.000 3/10800 910.0 0.012 0.018 0.053 0.000 0.000 0.000 3/10800 920.0 0.012 0.018 0.052 0.000 0.000 0.000 3/10800 930.0 0.012 0.018 0.052 0.000 0.000 0.000 3/10800 940.0 0.012 0.018 0.051 0.000 0.000 0.000 3/10800 950.0 0.012 0.018 0.051 0.000 0.000 0.000 3/10800 960.0 0.011 0.017 0.051 0.000 0.000 0.000 3/10800 970.0 0.011 0.017 0.050 0.000 0.000 0.000 3/10800 980.0 0.011 0.017 0.050 0.000 0.000 0.000 3/10800 990.0 0.011 0.017 0.049 0.000 0.000 0.000 3/10800 1000.0 0.011 0.017 0.049 0.000 0.000 0.000 3/10800 Thermal conductivity related properties were written into "kappa-m356.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:06:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|