----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:18:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.788931189552597 0.000000000000000 0.000000000000000 b 0.000000000000000 7.447288660000000 0.000000000000000 c -0.000141003938798 0.000000000000000 15.332131614835443 Atomic positions (fractional): *1 Na 0.14122014957464 0.96255762901752 0.01336519610317 22.990 2 Na 0.85877985042536 0.46255762901753 0.48663480389683 22.990 3 Na 0.85877985042536 0.03744237098247 0.98663480389683 22.990 4 Na 0.14122014957464 0.53744237098248 0.51336519610317 22.990 *5 Na 0.66229375068811 0.56815457131755 0.96755779080745 22.990 6 Na 0.33770624931189 0.06815457131755 0.53244220919255 22.990 7 Na 0.33770624931189 0.43184542868245 0.03244220919255 22.990 8 Na 0.66229375068811 0.93184542868245 0.46755779080745 22.990 *9 Na 0.92003094940869 0.55810257347435 0.88039088655846 22.990 10 Na 0.07996905059131 0.05810257347435 0.61960911344154 22.990 11 Na 0.07996905059131 0.44189742652565 0.11960911344154 22.990 12 Na 0.92003094940869 0.94189742652565 0.38039088655846 22.990 *13 Na 0.43792891601105 0.91299783892926 0.09355882836625 22.990 14 Na 0.56207108398895 0.41299783892926 0.40644117163375 22.990 15 Na 0.56207108398895 0.08700216107074 0.90644117163375 22.990 16 Na 0.43792891601105 0.58700216107074 0.59355882836625 22.990 *17 In 0.68040172865319 0.27711792562624 0.14218080579894 114.818 18 In 0.31959827134681 0.77711792562624 0.35781919420106 114.818 19 In 0.31959827134681 0.72288207437376 0.85781919420106 114.818 20 In 0.68040172865319 0.22288207437376 0.64218080579894 114.818 *21 In 0.09322429342919 0.76908093182047 0.27528278588393 114.818 22 In 0.90677570657081 0.26908093182047 0.22471721411608 114.818 23 In 0.90677570657081 0.23091906817953 0.72471721411608 114.818 24 In 0.09322429342919 0.73091906817953 0.77528278588392 114.818 *25 In 0.81618334636502 0.74664585127552 0.15876642684587 114.818 26 In 0.18381665363498 0.24664585127552 0.34123357315413 114.818 27 In 0.18381665363498 0.25335414872448 0.84123357315413 114.818 28 In 0.81618334636502 0.75335414872448 0.65876642684587 114.818 *29 In 0.58710448269864 0.76114601042814 0.24552796729964 114.818 30 In 0.41289551730136 0.26114601042814 0.25447203270036 114.818 31 In 0.41289551730136 0.23885398957186 0.75447203270036 114.818 32 In 0.58710448269864 0.73885398957186 0.74552796729964 114.818 *33 Sb 0.97976732092647 0.94961888532395 0.15578522159495 121.760 34 Sb 0.02023267907353 0.44961888532395 0.34421477840505 121.760 35 Sb 0.02023267907353 0.05038111467605 0.84421477840505 121.760 36 Sb 0.97976732092647 0.55038111467605 0.65578522159495 121.760 *37 Sb 0.84527249295747 0.42612990516324 0.06410446296192 121.760 38 Sb 0.15472750704252 0.92612990516324 0.43589553703808 121.760 39 Sb 0.15472750704252 0.57387009483676 0.93589553703809 121.760 40 Sb 0.84527249295747 0.07387009483676 0.56410446296191 121.760 *41 Sb 0.65653542770549 0.92014708059326 0.08585394682826 121.760 42 Sb 0.34346457229451 0.42014708059326 0.41414605317174 121.760 43 Sb 0.34346457229451 0.07985291940674 0.91414605317174 121.760 44 Sb 0.65653542770549 0.57985291940674 0.58585394682826 121.760 *45 Sb 0.75318190310545 0.85352012075035 0.82991559467151 121.760 46 Sb 0.24681809689455 0.35352012075035 0.67008440532849 121.760 47 Sb 0.24681809689455 0.14647987924965 0.17008440532849 121.760 48 Sb 0.75318190310545 0.64647987924965 0.32991559467151 121.760 *49 Sb 0.51604867350735 0.48155522230198 0.14076604214646 121.760 50 Sb 0.48395132649265 0.98155522230198 0.35923395785354 121.760 51 Sb 0.48395132649265 0.51844477769802 0.85923395785354 121.760 52 Sb 0.51604867350735 0.01844477769802 0.64076604214646 121.760 *53 Sb 0.74005851663101 0.23914999941478 0.81844357578300 121.760 54 Sb 0.25994148336899 0.73914999941478 0.68155642421700 121.760 55 Sb 0.25994148336899 0.76085000058522 0.18155642421699 121.760 56 Sb 0.74005851663101 0.26085000058522 0.31844357578301 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.788931189552597 0.000000000000000 0.000000000000000 b 0.000000000000000 7.447288660000000 0.000000000000000 c -0.000141003938798 0.000000000000000 15.332131614835443 Atomic positions (fractional): *1 Na 0.14122014957464 0.96255762901752 0.01336519610317 22.990 > 1 2 Na 0.85877985042536 0.46255762901753 0.48663480389683 22.990 > 2 3 Na 0.85877985042536 0.03744237098247 0.98663480389683 22.990 > 3 4 Na 0.14122014957464 0.53744237098248 0.51336519610317 22.990 > 4 *5 Na 0.66229375068811 0.56815457131755 0.96755779080745 22.990 > 5 6 Na 0.33770624931189 0.06815457131755 0.53244220919255 22.990 > 6 7 Na 0.33770624931189 0.43184542868245 0.03244220919255 22.990 > 7 8 Na 0.66229375068811 0.93184542868245 0.46755779080745 22.990 > 8 *9 Na 0.92003094940869 0.55810257347435 0.88039088655846 22.990 > 9 10 Na 0.07996905059131 0.05810257347435 0.61960911344154 22.990 > 10 11 Na 0.07996905059131 0.44189742652565 0.11960911344154 22.990 > 11 12 Na 0.92003094940869 0.94189742652565 0.38039088655846 22.990 > 12 *13 Na 0.43792891601105 0.91299783892926 0.09355882836625 22.990 > 13 14 Na 0.56207108398895 0.41299783892926 0.40644117163375 22.990 > 14 15 Na 0.56207108398895 0.08700216107074 0.90644117163375 22.990 > 15 16 Na 0.43792891601105 0.58700216107074 0.59355882836625 22.990 > 16 *17 In 0.68040172865319 0.27711792562624 0.14218080579894 114.818 > 17 18 In 0.31959827134681 0.77711792562624 0.35781919420106 114.818 > 18 19 In 0.31959827134681 0.72288207437376 0.85781919420106 114.818 > 19 20 In 0.68040172865319 0.22288207437376 0.64218080579894 114.818 > 20 *21 In 0.09322429342919 0.76908093182047 0.27528278588393 114.818 > 21 22 In 0.90677570657081 0.26908093182047 0.22471721411608 114.818 > 22 23 In 0.90677570657081 0.23091906817953 0.72471721411608 114.818 > 23 24 In 0.09322429342919 0.73091906817953 0.77528278588392 114.818 > 24 *25 In 0.81618334636502 0.74664585127552 0.15876642684587 114.818 > 25 26 In 0.18381665363498 0.24664585127552 0.34123357315413 114.818 > 26 27 In 0.18381665363498 0.25335414872448 0.84123357315413 114.818 > 27 28 In 0.81618334636502 0.75335414872448 0.65876642684587 114.818 > 28 *29 In 0.58710448269864 0.76114601042814 0.24552796729964 114.818 > 29 30 In 0.41289551730136 0.26114601042814 0.25447203270036 114.818 > 30 31 In 0.41289551730136 0.23885398957186 0.75447203270036 114.818 > 31 32 In 0.58710448269864 0.73885398957186 0.74552796729964 114.818 > 32 *33 Sb 0.97976732092647 0.94961888532395 0.15578522159495 121.760 > 33 34 Sb 0.02023267907353 0.44961888532395 0.34421477840505 121.760 > 34 35 Sb 0.02023267907353 0.05038111467605 0.84421477840505 121.760 > 35 36 Sb 0.97976732092647 0.55038111467605 0.65578522159495 121.760 > 36 *37 Sb 0.84527249295747 0.42612990516324 0.06410446296192 121.760 > 37 38 Sb 0.15472750704252 0.92612990516324 0.43589553703808 121.760 > 38 39 Sb 0.15472750704252 0.57387009483676 0.93589553703809 121.760 > 39 40 Sb 0.84527249295747 0.07387009483676 0.56410446296191 121.760 > 40 *41 Sb 0.65653542770549 0.92014708059326 0.08585394682826 121.760 > 41 42 Sb 0.34346457229451 0.42014708059326 0.41414605317174 121.760 > 42 43 Sb 0.34346457229451 0.07985291940674 0.91414605317174 121.760 > 43 44 Sb 0.65653542770549 0.57985291940674 0.58585394682826 121.760 > 44 *45 Sb 0.75318190310545 0.85352012075035 0.82991559467151 121.760 > 45 46 Sb 0.24681809689455 0.35352012075035 0.67008440532849 121.760 > 46 47 Sb 0.24681809689455 0.14647987924965 0.17008440532849 121.760 > 47 48 Sb 0.75318190310545 0.64647987924965 0.32991559467151 121.760 > 48 *49 Sb 0.51604867350735 0.48155522230198 0.14076604214646 121.760 > 49 50 Sb 0.48395132649265 0.98155522230198 0.35923395785354 121.760 > 50 51 Sb 0.48395132649265 0.51844477769802 0.85923395785354 121.760 > 51 52 Sb 0.51604867350735 0.01844477769802 0.64076604214646 121.760 > 52 *53 Sb 0.74005851663101 0.23914999941478 0.81844357578300 121.760 > 53 54 Sb 0.25994148336899 0.73914999941478 0.68155642421700 121.760 > 54 55 Sb 0.25994148336899 0.76085000058522 0.18155642421699 121.760 > 55 56 Sb 0.74005851663101 0.26085000058522 0.31844357578301 121.760 > 56 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.788931189552597 0.000000000000000 0.000000000000000 b 0.000000000000000 14.894577320000000 0.000000000000000 c -0.000141003938798 0.000000000000000 15.332131614835443 Atomic positions (fractional): *1 Na 0.14122014957464 0.48127881450876 0.01336519610317 22.990 > 1 2 Na 0.14122014957464 0.98127881450876 0.01336519610317 22.990 > 1 3 Na 0.85877985042536 0.23127881450876 0.48663480389683 22.990 > 2 4 Na 0.85877985042536 0.73127881450876 0.48663480389683 22.990 > 2 5 Na 0.85877985042536 0.01872118549124 0.98663480389683 22.990 > 3 6 Na 0.85877985042536 0.51872118549124 0.98663480389683 22.990 > 3 7 Na 0.14122014957464 0.26872118549124 0.51336519610317 22.990 > 4 8 Na 0.14122014957464 0.76872118549124 0.51336519610317 22.990 > 4 *9 Na 0.66229375068811 0.28407728565877 0.96755779080745 22.990 > 5 10 Na 0.66229375068811 0.78407728565877 0.96755779080745 22.990 > 5 11 Na 0.33770624931189 0.03407728565877 0.53244220919255 22.990 > 6 12 Na 0.33770624931189 0.53407728565877 0.53244220919255 22.990 > 6 13 Na 0.33770624931189 0.21592271434123 0.03244220919255 22.990 > 7 14 Na 0.33770624931189 0.71592271434123 0.03244220919255 22.990 > 7 15 Na 0.66229375068811 0.46592271434123 0.46755779080745 22.990 > 8 16 Na 0.66229375068811 0.96592271434123 0.46755779080745 22.990 > 8 *17 Na 0.92003094940869 0.27905128673718 0.88039088655846 22.990 > 9 18 Na 0.92003094940869 0.77905128673718 0.88039088655846 22.990 > 9 19 Na 0.07996905059131 0.02905128673718 0.61960911344154 22.990 > 10 20 Na 0.07996905059131 0.52905128673718 0.61960911344154 22.990 > 10 21 Na 0.07996905059131 0.22094871326282 0.11960911344154 22.990 > 11 22 Na 0.07996905059131 0.72094871326282 0.11960911344154 22.990 > 11 23 Na 0.92003094940869 0.47094871326282 0.38039088655846 22.990 > 12 24 Na 0.92003094940869 0.97094871326282 0.38039088655846 22.990 > 12 *25 Na 0.43792891601105 0.45649891946463 0.09355882836625 22.990 > 13 26 Na 0.43792891601105 0.95649891946463 0.09355882836625 22.990 > 13 27 Na 0.56207108398895 0.20649891946463 0.40644117163375 22.990 > 14 28 Na 0.56207108398895 0.70649891946463 0.40644117163375 22.990 > 14 29 Na 0.56207108398895 0.04350108053537 0.90644117163375 22.990 > 15 30 Na 0.56207108398895 0.54350108053537 0.90644117163375 22.990 > 15 31 Na 0.43792891601105 0.29350108053537 0.59355882836625 22.990 > 16 32 Na 0.43792891601105 0.79350108053537 0.59355882836625 22.990 > 16 *33 In 0.68040172865319 0.13855896281312 0.14218080579894 114.818 > 17 34 In 0.68040172865319 0.63855896281312 0.14218080579894 114.818 > 17 35 In 0.31959827134681 0.38855896281312 0.35781919420106 114.818 > 18 36 In 0.31959827134681 0.88855896281312 0.35781919420106 114.818 > 18 37 In 0.31959827134681 0.36144103718688 0.85781919420106 114.818 > 19 38 In 0.31959827134681 0.86144103718688 0.85781919420106 114.818 > 19 39 In 0.68040172865319 0.11144103718688 0.64218080579894 114.818 > 20 40 In 0.68040172865319 0.61144103718688 0.64218080579894 114.818 > 20 *41 In 0.09322429342919 0.38454046591024 0.27528278588393 114.818 > 21 42 In 0.09322429342919 0.88454046591024 0.27528278588393 114.818 > 21 43 In 0.90677570657081 0.13454046591024 0.22471721411608 114.818 > 22 44 In 0.90677570657081 0.63454046591024 0.22471721411608 114.818 > 22 45 In 0.90677570657081 0.11545953408976 0.72471721411608 114.818 > 23 46 In 0.90677570657081 0.61545953408976 0.72471721411608 114.818 > 23 47 In 0.09322429342919 0.36545953408976 0.77528278588392 114.818 > 24 48 In 0.09322429342919 0.86545953408976 0.77528278588392 114.818 > 24 *49 In 0.81618334636502 0.37332292563776 0.15876642684587 114.818 > 25 50 In 0.81618334636502 0.87332292563776 0.15876642684587 114.818 > 25 51 In 0.18381665363498 0.12332292563776 0.34123357315413 114.818 > 26 52 In 0.18381665363498 0.62332292563776 0.34123357315413 114.818 > 26 53 In 0.18381665363498 0.12667707436224 0.84123357315413 114.818 > 27 54 In 0.18381665363498 0.62667707436224 0.84123357315413 114.818 > 27 55 In 0.81618334636502 0.37667707436224 0.65876642684587 114.818 > 28 56 In 0.81618334636502 0.87667707436224 0.65876642684587 114.818 > 28 *57 In 0.58710448269864 0.38057300521407 0.24552796729964 114.818 > 29 58 In 0.58710448269864 0.88057300521407 0.24552796729964 114.818 > 29 59 In 0.41289551730136 0.13057300521407 0.25447203270036 114.818 > 30 60 In 0.41289551730136 0.63057300521407 0.25447203270036 114.818 > 30 61 In 0.41289551730136 0.11942699478593 0.75447203270036 114.818 > 31 62 In 0.41289551730136 0.61942699478593 0.75447203270036 114.818 > 31 63 In 0.58710448269864 0.36942699478593 0.74552796729964 114.818 > 32 64 In 0.58710448269864 0.86942699478593 0.74552796729964 114.818 > 32 *65 Sb 0.97976732092647 0.47480944266198 0.15578522159495 121.760 > 33 66 Sb 0.97976732092647 0.97480944266198 0.15578522159495 121.760 > 33 67 Sb 0.02023267907353 0.22480944266198 0.34421477840505 121.760 > 34 68 Sb 0.02023267907353 0.72480944266198 0.34421477840505 121.760 > 34 69 Sb 0.02023267907353 0.02519055733802 0.84421477840505 121.760 > 35 70 Sb 0.02023267907353 0.52519055733802 0.84421477840505 121.760 > 35 71 Sb 0.97976732092647 0.27519055733802 0.65578522159495 121.760 > 36 72 Sb 0.97976732092647 0.77519055733802 0.65578522159495 121.760 > 36 *73 Sb 0.84527249295747 0.21306495258162 0.06410446296192 121.760 > 37 74 Sb 0.84527249295747 0.71306495258162 0.06410446296192 121.760 > 37 75 Sb 0.15472750704252 0.46306495258162 0.43589553703808 121.760 > 38 76 Sb 0.15472750704252 0.96306495258162 0.43589553703808 121.760 > 38 77 Sb 0.15472750704252 0.28693504741838 0.93589553703809 121.760 > 39 78 Sb 0.15472750704252 0.78693504741838 0.93589553703809 121.760 > 39 79 Sb 0.84527249295747 0.03693504741838 0.56410446296191 121.760 > 40 80 Sb 0.84527249295747 0.53693504741838 0.56410446296191 121.760 > 40 *81 Sb 0.65653542770549 0.46007354029663 0.08585394682826 121.760 > 41 82 Sb 0.65653542770549 0.96007354029663 0.08585394682826 121.760 > 41 83 Sb 0.34346457229451 0.21007354029663 0.41414605317174 121.760 > 42 84 Sb 0.34346457229451 0.71007354029663 0.41414605317174 121.760 > 42 85 Sb 0.34346457229451 0.03992645970337 0.91414605317174 121.760 > 43 86 Sb 0.34346457229451 0.53992645970337 0.91414605317174 121.760 > 43 87 Sb 0.65653542770549 0.28992645970337 0.58585394682826 121.760 > 44 88 Sb 0.65653542770549 0.78992645970337 0.58585394682826 121.760 > 44 *89 Sb 0.75318190310545 0.42676006037518 0.82991559467151 121.760 > 45 90 Sb 0.75318190310545 0.92676006037518 0.82991559467151 121.760 > 45 91 Sb 0.24681809689455 0.17676006037518 0.67008440532849 121.760 > 46 92 Sb 0.24681809689455 0.67676006037518 0.67008440532849 121.760 > 46 93 Sb 0.24681809689455 0.07323993962482 0.17008440532849 121.760 > 47 94 Sb 0.24681809689455 0.57323993962482 0.17008440532849 121.760 > 47 95 Sb 0.75318190310545 0.32323993962482 0.32991559467151 121.760 > 48 96 Sb 0.75318190310545 0.82323993962482 0.32991559467151 121.760 > 48 *97 Sb 0.51604867350735 0.24077761115099 0.14076604214646 121.760 > 49 98 Sb 0.51604867350735 0.74077761115099 0.14076604214646 121.760 > 49 99 Sb 0.48395132649265 0.49077761115099 0.35923395785354 121.760 > 50 100 Sb 0.48395132649265 0.99077761115099 0.35923395785354 121.760 > 50 101 Sb 0.48395132649265 0.25922238884901 0.85923395785354 121.760 > 51 102 Sb 0.48395132649265 0.75922238884901 0.85923395785354 121.760 > 51 103 Sb 0.51604867350735 0.00922238884901 0.64076604214646 121.760 > 52 104 Sb 0.51604867350735 0.50922238884901 0.64076604214646 121.760 > 52 *105 Sb 0.74005851663101 0.11957499970739 0.81844357578300 121.760 > 53 106 Sb 0.74005851663101 0.61957499970739 0.81844357578300 121.760 > 53 107 Sb 0.25994148336899 0.36957499970739 0.68155642421700 121.760 > 54 108 Sb 0.25994148336899 0.86957499970739 0.68155642421700 121.760 > 54 109 Sb 0.25994148336899 0.38042500029261 0.18155642421699 121.760 > 55 110 Sb 0.25994148336899 0.88042500029261 0.18155642421699 121.760 > 55 111 Sb 0.74005851663101 0.13042500029261 0.31844357578301 121.760 > 56 112 Sb 0.74005851663101 0.63042500029261 0.31844357578301 121.760 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 23.6533129 0.0000000 -0.9397103 0.0000000 23.6262631 0.0000000 -0.9398574 0.0000000 16.9401286 -------------------------- Born effective charges -------------------------- 1 Na 1.4157948 -0.0591482 -0.0647796 0.0586685 1.2033947 0.0661019 -0.0662537 0.2375619 2.1373374 2 Na 1.4157948 0.0591482 -0.0647796 -0.0586685 1.2033947 -0.0661019 -0.0662537 -0.2375619 2.1373374 3 Na 1.4157948 -0.0591482 -0.0647796 0.0586685 1.2033947 0.0661019 -0.0662537 0.2375619 2.1373374 4 Na 1.4157948 0.0591482 -0.0647796 -0.0586685 1.2033947 -0.0661019 -0.0662537 -0.2375619 2.1373374 5 Na 1.2972476 0.0497515 0.1076439 -0.0221427 1.2539527 0.0797060 0.1522625 0.1259129 2.2081832 6 Na 1.2972476 -0.0497515 0.1076439 0.0221427 1.2539527 -0.0797060 0.1522625 -0.1259129 2.2081832 7 Na 1.2972476 0.0497515 0.1076439 -0.0221427 1.2539527 0.0797060 0.1522625 0.1259129 2.2081832 8 Na 1.2972476 -0.0497515 0.1076439 0.0221427 1.2539527 -0.0797060 0.1522625 -0.1259129 2.2081832 9 Na 1.8431175 0.1254888 -0.1077947 0.1309224 1.5045970 -0.0705131 -0.1821296 -0.2959953 1.5308982 10 Na 1.8431175 -0.1254888 -0.1077947 -0.1309224 1.5045970 0.0705131 -0.1821296 0.2959953 1.5308982 11 Na 1.8431175 0.1254888 -0.1077947 0.1309224 1.5045970 -0.0705131 -0.1821296 -0.2959953 1.5308982 12 Na 1.8431175 -0.1254888 -0.1077947 -0.1309224 1.5045970 0.0705131 -0.1821296 0.2959953 1.5308982 13 Na 1.6882687 -0.2225949 0.0478598 -0.3767910 1.3848705 -0.0899601 0.2349819 -0.2376911 1.5579501 14 Na 1.6882687 0.2225949 0.0478598 0.3767910 1.3848705 0.0899601 0.2349819 0.2376911 1.5579501 15 Na 1.6882687 -0.2225949 0.0478598 -0.3767910 1.3848705 -0.0899601 0.2349819 -0.2376911 1.5579501 16 Na 1.6882687 0.2225949 0.0478598 0.3767910 1.3848705 0.0899601 0.2349819 0.2376911 1.5579501 17 In 2.8422651 -0.1389771 0.2014987 0.4133804 2.2224264 0.6620786 -0.2806102 0.1417592 1.0768818 18 In 2.8422651 0.1389771 0.2014987 -0.4133804 2.2224264 -0.6620786 -0.2806102 -0.1417592 1.0768818 19 In 2.8422651 -0.1389771 0.2014987 0.4133804 2.2224264 0.6620786 -0.2806102 0.1417592 1.0768818 20 In 2.8422651 0.1389771 0.2014987 -0.4133804 2.2224264 -0.6620786 -0.2806102 -0.1417592 1.0768818 21 In 2.5336696 0.0152483 1.0795016 0.5599804 2.0475493 -1.1101673 0.2671051 -0.2713204 0.7890353 22 In 2.5336696 -0.0152483 1.0795016 -0.5599804 2.0475493 1.1101673 0.2671051 0.2713204 0.7890353 23 In 2.5336696 0.0152483 1.0795016 0.5599804 2.0475493 -1.1101673 0.2671051 -0.2713204 0.7890353 24 In 2.5336696 -0.0152483 1.0795016 -0.5599804 2.0475493 1.1101673 0.2671051 0.2713204 0.7890353 25 In 3.0694643 0.4253113 -0.0256737 -0.1003376 2.3247940 -0.0214589 0.2462943 -0.1507073 0.7698922 26 In 3.0694643 -0.4253113 -0.0256737 0.1003376 2.3247940 0.0214589 0.2462943 0.1507073 0.7698922 27 In 3.0694643 0.4253113 -0.0256737 -0.1003376 2.3247940 -0.0214589 0.2462943 -0.1507073 0.7698922 28 In 3.0694643 -0.4253113 -0.0256737 0.1003376 2.3247940 0.0214589 0.2462943 0.1507073 0.7698922 29 In 2.3823476 -0.2632420 -0.7938667 -0.1930669 1.8768493 0.5370765 -0.4618135 -0.0954167 0.7390977 30 In 2.3823476 0.2632420 -0.7938667 0.1930669 1.8768493 -0.5370765 -0.4618135 0.0954167 0.7390977 31 In 2.3823476 -0.2632420 -0.7938667 -0.1930669 1.8768493 0.5370765 -0.4618135 -0.0954167 0.7390977 32 In 2.3823476 0.2632420 -0.7938667 0.1930669 1.8768493 -0.5370765 -0.4618135 0.0954167 0.7390977 33 Sb -2.9999008 -0.2598758 -0.1428481 0.4307313 -2.7634525 0.0584790 -0.0643068 0.1263095 -1.4869831 34 Sb -2.9999008 0.2598758 -0.1428481 -0.4307313 -2.7634525 -0.0584790 -0.0643068 -0.1263095 -1.4869831 35 Sb -2.9999008 -0.2598758 -0.1428481 0.4307313 -2.7634525 0.0584790 -0.0643068 0.1263095 -1.4869831 36 Sb -2.9999008 0.2598758 -0.1428481 -0.4307313 -2.7634525 -0.0584790 -0.0643068 -0.1263095 -1.4869831 37 Sb -3.7297546 0.2235109 0.3472372 -0.4009272 -3.0596688 -0.0436601 0.9708278 -0.0506280 -2.1975262 38 Sb -3.7297546 -0.2235109 0.3472372 0.4009272 -3.0596688 0.0436601 0.9708278 0.0506280 -2.1975262 39 Sb -3.7297546 0.2235109 0.3472372 -0.4009272 -3.0596688 -0.0436601 0.9708278 -0.0506280 -2.1975262 40 Sb -3.7297546 -0.2235109 0.3472372 0.4009272 -3.0596688 0.0436601 0.9708278 0.0506280 -2.1975262 41 Sb -3.3363125 -0.0903616 -0.2759904 0.7564589 -2.9946797 0.1510699 -0.3842771 -0.1353320 -2.0218849 42 Sb -3.3363125 0.0903616 -0.2759904 -0.7564589 -2.9946797 -0.1510699 -0.3842771 0.1353320 -2.0218849 43 Sb -3.3363125 -0.0903616 -0.2759904 0.7564589 -2.9946797 0.1510699 -0.3842771 -0.1353320 -2.0218849 44 Sb -3.3363125 0.0903616 -0.2759904 -0.7564589 -2.9946797 -0.1510699 -0.3842771 0.1353320 -2.0218849 45 Sb -1.9300399 0.3941099 -0.2574112 -0.2796304 -1.3512515 -0.1043133 -0.3202530 0.5652914 -1.4747342 46 Sb -1.9300399 -0.3941099 -0.2574112 0.2796304 -1.3512515 0.1043133 -0.3202530 -0.5652914 -1.4747342 47 Sb -1.9300399 0.3941099 -0.2574112 -0.2796304 -1.3512515 -0.1043133 -0.3202530 0.5652914 -1.4747342 48 Sb -1.9300399 -0.3941099 -0.2574112 0.2796304 -1.3512515 0.1043133 -0.3202530 -0.5652914 -1.4747342 49 Sb -2.6259664 0.3472083 -0.1722468 -0.2356689 -2.4464949 -0.0034256 -0.0043809 0.2890701 -1.6822007 50 Sb -2.6259664 -0.3472083 -0.1722468 0.2356689 -2.4464949 0.0034256 -0.0043809 -0.2890701 -1.6822007 51 Sb -2.6259664 0.3472083 -0.1722468 -0.2356689 -2.4464949 -0.0034256 -0.0043809 0.2890701 -1.6822007 52 Sb -2.6259664 -0.3472083 -0.1722468 0.2356689 -2.4464949 0.0034256 -0.0043809 -0.2890701 -1.6822007 53 Sb -2.4502009 -0.2292627 0.0568702 -0.0016979 -1.2028864 0.4008703 -0.1074470 -0.2572945 -1.9459468 54 Sb -2.4502009 0.2292627 0.0568702 0.0016979 -1.2028864 -0.4008703 -0.1074470 0.2572945 -1.9459468 55 Sb -2.4502009 -0.2292627 0.0568702 -0.0016979 -1.2028864 0.4008703 -0.1074470 -0.2572945 -1.9459468 56 Sb -2.4502009 0.2292627 0.0568702 0.0016979 -1.2028864 -0.4008703 -0.1074470 0.2572945 -1.9459468 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 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: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 233 eigenvectors found. (2) Block: 500 / 568 (2) 237 eigenvectors found. (2) Block: 568 / 568 (2) 63 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 551 eigenvectors found. (1) Complementary block size: 67 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. Tree of FC basis block matrices: - (7182, 7057), data: False |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1568, 1541), data: False |-- (1568, 40), data: (1568, 67) @ (67, 40) |-- (568, 551), data: False |-- (568, 18), data: (568, 35) @ (35, 18) |-- (68, 63), data: True |-- (250, 237), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 1680 - Time: 1.887 Solver_block: 200 / 1680 - Time: 1.636 Solver_block: 300 / 1680 - Time: 1.623 Solver_block: 400 / 1680 - Time: 1.628 Solver_block: 500 / 1680 - Time: 1.634 Solver_block: 600 / 1680 - Time: 1.634 Solver_block: 700 / 1680 - Time: 1.623 Solver_block: 800 / 1680 - Time: 1.625 Solver_block: 900 / 1680 - Time: 1.621 Solver_block: 1000 / 1680 - Time: 1.621 Solver_block: 1100 / 1680 - Time: 1.630 Solver_block: 1200 / 1680 - Time: 1.635 Solver_block: 1300 / 1680 - Time: 1.626 Solver_block: 1400 / 1680 - Time: 1.628 Solver_block: 1500 / 1680 - Time: 1.623 Solver_block: 1600 / 1680 - Time: 1.625 Solver_block: 1680 / 1680 - Time: 1.334 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 28.455 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 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: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 233 eigenvectors found. (2) Block: 500 / 568 (2) 237 eigenvectors found. (2) Block: 568 / 568 (2) 63 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 551 eigenvectors found. (1) Complementary block size: 67 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. Tree of FC basis block matrices: - (7182, 7057), data: False |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1568, 1541), data: False |-- (1568, 40), data: (1568, 67) @ (67, 40) |-- (568, 551), data: False |-- (568, 18), data: (568, 35) @ (35, 18) |-- (68, 63), data: True |-- (250, 237), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 10:20:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:20:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.788931189552597 0.000000000000000 0.000000000000000 b 0.000000000000000 7.447288660000000 0.000000000000000 c -0.000141003938798 0.000000000000000 15.332131614835443 Atomic positions (fractional): 1 Na 0.14122014957464 0.96255762901752 0.01336519610317 22.990 2 Na 0.85877985042536 0.46255762901753 0.48663480389683 22.990 3 Na 0.85877985042536 0.03744237098247 0.98663480389683 22.990 4 Na 0.14122014957464 0.53744237098248 0.51336519610317 22.990 5 Na 0.66229375068811 0.56815457131755 0.96755779080745 22.990 6 Na 0.33770624931189 0.06815457131755 0.53244220919255 22.990 7 Na 0.33770624931189 0.43184542868245 0.03244220919255 22.990 8 Na 0.66229375068811 0.93184542868245 0.46755779080745 22.990 9 Na 0.92003094940869 0.55810257347435 0.88039088655846 22.990 10 Na 0.07996905059131 0.05810257347435 0.61960911344154 22.990 11 Na 0.07996905059131 0.44189742652565 0.11960911344154 22.990 12 Na 0.92003094940869 0.94189742652565 0.38039088655846 22.990 13 Na 0.43792891601105 0.91299783892926 0.09355882836625 22.990 14 Na 0.56207108398895 0.41299783892926 0.40644117163375 22.990 15 Na 0.56207108398895 0.08700216107074 0.90644117163375 22.990 16 Na 0.43792891601105 0.58700216107074 0.59355882836625 22.990 17 In 0.68040172865319 0.27711792562624 0.14218080579894 114.818 18 In 0.31959827134681 0.77711792562624 0.35781919420106 114.818 19 In 0.31959827134681 0.72288207437376 0.85781919420106 114.818 20 In 0.68040172865319 0.22288207437376 0.64218080579894 114.818 21 In 0.09322429342919 0.76908093182047 0.27528278588393 114.818 22 In 0.90677570657081 0.26908093182047 0.22471721411608 114.818 23 In 0.90677570657081 0.23091906817953 0.72471721411608 114.818 24 In 0.09322429342919 0.73091906817953 0.77528278588392 114.818 25 In 0.81618334636502 0.74664585127552 0.15876642684587 114.818 26 In 0.18381665363498 0.24664585127552 0.34123357315413 114.818 27 In 0.18381665363498 0.25335414872448 0.84123357315413 114.818 28 In 0.81618334636502 0.75335414872448 0.65876642684587 114.818 29 In 0.58710448269864 0.76114601042814 0.24552796729964 114.818 30 In 0.41289551730136 0.26114601042814 0.25447203270036 114.818 31 In 0.41289551730136 0.23885398957186 0.75447203270036 114.818 32 In 0.58710448269864 0.73885398957186 0.74552796729964 114.818 33 Sb 0.97976732092647 0.94961888532395 0.15578522159495 121.760 34 Sb 0.02023267907353 0.44961888532395 0.34421477840505 121.760 35 Sb 0.02023267907353 0.05038111467605 0.84421477840505 121.760 36 Sb 0.97976732092647 0.55038111467605 0.65578522159495 121.760 37 Sb 0.84527249295747 0.42612990516324 0.06410446296192 121.760 38 Sb 0.15472750704252 0.92612990516324 0.43589553703808 121.760 39 Sb 0.15472750704252 0.57387009483676 0.93589553703809 121.760 40 Sb 0.84527249295747 0.07387009483676 0.56410446296191 121.760 41 Sb 0.65653542770549 0.92014708059326 0.08585394682826 121.760 42 Sb 0.34346457229451 0.42014708059326 0.41414605317174 121.760 43 Sb 0.34346457229451 0.07985291940674 0.91414605317174 121.760 44 Sb 0.65653542770549 0.57985291940674 0.58585394682826 121.760 45 Sb 0.75318190310545 0.85352012075035 0.82991559467151 121.760 46 Sb 0.24681809689455 0.35352012075035 0.67008440532849 121.760 47 Sb 0.24681809689455 0.14647987924965 0.17008440532849 121.760 48 Sb 0.75318190310545 0.64647987924965 0.32991559467151 121.760 49 Sb 0.51604867350735 0.48155522230198 0.14076604214646 121.760 50 Sb 0.48395132649265 0.98155522230198 0.35923395785354 121.760 51 Sb 0.48395132649265 0.51844477769802 0.85923395785354 121.760 52 Sb 0.51604867350735 0.01844477769802 0.64076604214646 121.760 53 Sb 0.74005851663101 0.23914999941478 0.81844357578300 121.760 54 Sb 0.25994148336899 0.73914999941478 0.68155642421700 121.760 55 Sb 0.25994148336899 0.76085000058522 0.18155642421699 121.760 56 Sb 0.74005851663101 0.26085000058522 0.31844357578301 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.788931189552597 0.000000000000000 0.000000000000000 b 0.000000000000000 14.894577320000000 0.000000000000000 c -0.000141003938798 0.000000000000000 15.332131614835443 Atomic positions (fractional): 1 Na 0.14122014957464 0.48127881450876 0.01336519610317 22.990 > 1 2 Na 0.14122014957464 0.98127881450876 0.01336519610317 22.990 > 1 3 Na 0.85877985042536 0.23127881450876 0.48663480389683 22.990 > 3 4 Na 0.85877985042536 0.73127881450876 0.48663480389683 22.990 > 3 5 Na 0.85877985042536 0.01872118549124 0.98663480389683 22.990 > 5 6 Na 0.85877985042536 0.51872118549124 0.98663480389683 22.990 > 5 7 Na 0.14122014957464 0.26872118549124 0.51336519610317 22.990 > 7 8 Na 0.14122014957464 0.76872118549124 0.51336519610317 22.990 > 7 9 Na 0.66229375068811 0.28407728565877 0.96755779080745 22.990 > 9 10 Na 0.66229375068811 0.78407728565877 0.96755779080745 22.990 > 9 11 Na 0.33770624931189 0.03407728565877 0.53244220919255 22.990 > 11 12 Na 0.33770624931189 0.53407728565877 0.53244220919255 22.990 > 11 13 Na 0.33770624931189 0.21592271434123 0.03244220919255 22.990 > 13 14 Na 0.33770624931189 0.71592271434123 0.03244220919255 22.990 > 13 15 Na 0.66229375068811 0.46592271434123 0.46755779080745 22.990 > 15 16 Na 0.66229375068811 0.96592271434123 0.46755779080745 22.990 > 15 17 Na 0.92003094940869 0.27905128673718 0.88039088655846 22.990 > 17 18 Na 0.92003094940869 0.77905128673718 0.88039088655846 22.990 > 17 19 Na 0.07996905059131 0.02905128673718 0.61960911344154 22.990 > 19 20 Na 0.07996905059131 0.52905128673718 0.61960911344154 22.990 > 19 21 Na 0.07996905059131 0.22094871326282 0.11960911344154 22.990 > 21 22 Na 0.07996905059131 0.72094871326282 0.11960911344154 22.990 > 21 23 Na 0.92003094940869 0.47094871326282 0.38039088655846 22.990 > 23 24 Na 0.92003094940869 0.97094871326282 0.38039088655846 22.990 > 23 25 Na 0.43792891601105 0.45649891946463 0.09355882836625 22.990 > 25 26 Na 0.43792891601105 0.95649891946463 0.09355882836625 22.990 > 25 27 Na 0.56207108398895 0.20649891946463 0.40644117163375 22.990 > 27 28 Na 0.56207108398895 0.70649891946463 0.40644117163375 22.990 > 27 29 Na 0.56207108398895 0.04350108053537 0.90644117163375 22.990 > 29 30 Na 0.56207108398895 0.54350108053537 0.90644117163375 22.990 > 29 31 Na 0.43792891601105 0.29350108053537 0.59355882836625 22.990 > 31 32 Na 0.43792891601105 0.79350108053537 0.59355882836625 22.990 > 31 33 In 0.68040172865319 0.13855896281312 0.14218080579894 114.818 > 33 34 In 0.68040172865319 0.63855896281312 0.14218080579894 114.818 > 33 35 In 0.31959827134681 0.38855896281312 0.35781919420106 114.818 > 35 36 In 0.31959827134681 0.88855896281312 0.35781919420106 114.818 > 35 37 In 0.31959827134681 0.36144103718688 0.85781919420106 114.818 > 37 38 In 0.31959827134681 0.86144103718688 0.85781919420106 114.818 > 37 39 In 0.68040172865319 0.11144103718688 0.64218080579894 114.818 > 39 40 In 0.68040172865319 0.61144103718688 0.64218080579894 114.818 > 39 41 In 0.09322429342919 0.38454046591024 0.27528278588393 114.818 > 41 42 In 0.09322429342919 0.88454046591024 0.27528278588393 114.818 > 41 43 In 0.90677570657081 0.13454046591024 0.22471721411608 114.818 > 43 44 In 0.90677570657081 0.63454046591024 0.22471721411608 114.818 > 43 45 In 0.90677570657081 0.11545953408976 0.72471721411608 114.818 > 45 46 In 0.90677570657081 0.61545953408976 0.72471721411608 114.818 > 45 47 In 0.09322429342919 0.36545953408976 0.77528278588392 114.818 > 47 48 In 0.09322429342919 0.86545953408976 0.77528278588392 114.818 > 47 49 In 0.81618334636502 0.37332292563776 0.15876642684587 114.818 > 49 50 In 0.81618334636502 0.87332292563776 0.15876642684587 114.818 > 49 51 In 0.18381665363498 0.12332292563776 0.34123357315413 114.818 > 51 52 In 0.18381665363498 0.62332292563776 0.34123357315413 114.818 > 51 53 In 0.18381665363498 0.12667707436224 0.84123357315413 114.818 > 53 54 In 0.18381665363498 0.62667707436224 0.84123357315413 114.818 > 53 55 In 0.81618334636502 0.37667707436224 0.65876642684587 114.818 > 55 56 In 0.81618334636502 0.87667707436224 0.65876642684587 114.818 > 55 57 In 0.58710448269864 0.38057300521407 0.24552796729964 114.818 > 57 58 In 0.58710448269864 0.88057300521407 0.24552796729964 114.818 > 57 59 In 0.41289551730136 0.13057300521407 0.25447203270036 114.818 > 59 60 In 0.41289551730136 0.63057300521407 0.25447203270036 114.818 > 59 61 In 0.41289551730136 0.11942699478593 0.75447203270036 114.818 > 61 62 In 0.41289551730136 0.61942699478593 0.75447203270036 114.818 > 61 63 In 0.58710448269864 0.36942699478593 0.74552796729964 114.818 > 63 64 In 0.58710448269864 0.86942699478593 0.74552796729964 114.818 > 63 65 Sb 0.97976732092647 0.47480944266198 0.15578522159495 121.760 > 65 66 Sb 0.97976732092647 0.97480944266198 0.15578522159495 121.760 > 65 67 Sb 0.02023267907353 0.22480944266198 0.34421477840505 121.760 > 67 68 Sb 0.02023267907353 0.72480944266198 0.34421477840505 121.760 > 67 69 Sb 0.02023267907353 0.02519055733802 0.84421477840505 121.760 > 69 70 Sb 0.02023267907353 0.52519055733802 0.84421477840505 121.760 > 69 71 Sb 0.97976732092647 0.27519055733802 0.65578522159495 121.760 > 71 72 Sb 0.97976732092647 0.77519055733802 0.65578522159495 121.760 > 71 73 Sb 0.84527249295747 0.21306495258162 0.06410446296192 121.760 > 73 74 Sb 0.84527249295747 0.71306495258162 0.06410446296192 121.760 > 73 75 Sb 0.15472750704252 0.46306495258162 0.43589553703808 121.760 > 75 76 Sb 0.15472750704252 0.96306495258162 0.43589553703808 121.760 > 75 77 Sb 0.15472750704252 0.28693504741838 0.93589553703809 121.760 > 77 78 Sb 0.15472750704252 0.78693504741838 0.93589553703809 121.760 > 77 79 Sb 0.84527249295747 0.03693504741838 0.56410446296191 121.760 > 79 80 Sb 0.84527249295747 0.53693504741838 0.56410446296191 121.760 > 79 81 Sb 0.65653542770549 0.46007354029663 0.08585394682826 121.760 > 81 82 Sb 0.65653542770549 0.96007354029663 0.08585394682826 121.760 > 81 83 Sb 0.34346457229451 0.21007354029663 0.41414605317174 121.760 > 83 84 Sb 0.34346457229451 0.71007354029663 0.41414605317174 121.760 > 83 85 Sb 0.34346457229451 0.03992645970337 0.91414605317174 121.760 > 85 86 Sb 0.34346457229451 0.53992645970337 0.91414605317174 121.760 > 85 87 Sb 0.65653542770549 0.28992645970337 0.58585394682826 121.760 > 87 88 Sb 0.65653542770549 0.78992645970337 0.58585394682826 121.760 > 87 89 Sb 0.75318190310545 0.42676006037518 0.82991559467151 121.760 > 89 90 Sb 0.75318190310545 0.92676006037518 0.82991559467151 121.760 > 89 91 Sb 0.24681809689455 0.17676006037518 0.67008440532849 121.760 > 91 92 Sb 0.24681809689455 0.67676006037518 0.67008440532849 121.760 > 91 93 Sb 0.24681809689455 0.07323993962482 0.17008440532849 121.760 > 93 94 Sb 0.24681809689455 0.57323993962482 0.17008440532849 121.760 > 93 95 Sb 0.75318190310545 0.32323993962482 0.32991559467151 121.760 > 95 96 Sb 0.75318190310545 0.82323993962482 0.32991559467151 121.760 > 95 97 Sb 0.51604867350735 0.24077761115099 0.14076604214646 121.760 > 97 98 Sb 0.51604867350735 0.74077761115099 0.14076604214646 121.760 > 97 99 Sb 0.48395132649265 0.49077761115099 0.35923395785354 121.760 > 99 100 Sb 0.48395132649265 0.99077761115099 0.35923395785354 121.760 > 99 101 Sb 0.48395132649265 0.25922238884901 0.85923395785354 121.760 > 101 102 Sb 0.48395132649265 0.75922238884901 0.85923395785354 121.760 > 101 103 Sb 0.51604867350735 0.00922238884901 0.64076604214646 121.760 > 103 104 Sb 0.51604867350735 0.50922238884901 0.64076604214646 121.760 > 103 105 Sb 0.74005851663101 0.11957499970739 0.81844357578300 121.760 > 105 106 Sb 0.74005851663101 0.61957499970739 0.81844357578300 121.760 > 105 107 Sb 0.25994148336899 0.36957499970739 0.68155642421700 121.760 > 107 108 Sb 0.25994148336899 0.86957499970739 0.68155642421700 121.760 > 107 109 Sb 0.25994148336899 0.38042500029261 0.18155642421699 121.760 > 109 110 Sb 0.25994148336899 0.88042500029261 0.18155642421699 121.760 > 109 111 Sb 0.74005851663101 0.13042500029261 0.31844357578301 121.760 > 111 112 Sb 0.74005851663101 0.63042500029261 0.31844357578301 121.760 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 23.6533129 0.0000000 -0.9397103 0.0000000 23.6262631 0.0000000 -0.9398574 0.0000000 16.9401286 -------------------------- Born effective charges -------------------------- 1 Na 1.4157948 -0.0591482 -0.0647796 0.0586685 1.2033947 0.0661019 -0.0662537 0.2375619 2.1373374 2 Na 1.4157948 0.0591482 -0.0647796 -0.0586685 1.2033947 -0.0661019 -0.0662537 -0.2375619 2.1373374 3 Na 1.4157948 -0.0591482 -0.0647796 0.0586685 1.2033947 0.0661019 -0.0662537 0.2375619 2.1373374 4 Na 1.4157948 0.0591482 -0.0647796 -0.0586685 1.2033947 -0.0661019 -0.0662537 -0.2375619 2.1373374 5 Na 1.2972476 0.0497515 0.1076439 -0.0221427 1.2539527 0.0797060 0.1522625 0.1259129 2.2081832 6 Na 1.2972476 -0.0497515 0.1076439 0.0221427 1.2539527 -0.0797060 0.1522625 -0.1259129 2.2081832 7 Na 1.2972476 0.0497515 0.1076439 -0.0221427 1.2539527 0.0797060 0.1522625 0.1259129 2.2081832 8 Na 1.2972476 -0.0497515 0.1076439 0.0221427 1.2539527 -0.0797060 0.1522625 -0.1259129 2.2081832 9 Na 1.8431175 0.1254888 -0.1077947 0.1309224 1.5045970 -0.0705131 -0.1821296 -0.2959953 1.5308982 10 Na 1.8431175 -0.1254888 -0.1077947 -0.1309224 1.5045970 0.0705131 -0.1821296 0.2959953 1.5308982 11 Na 1.8431175 0.1254888 -0.1077947 0.1309224 1.5045970 -0.0705131 -0.1821296 -0.2959953 1.5308982 12 Na 1.8431175 -0.1254888 -0.1077947 -0.1309224 1.5045970 0.0705131 -0.1821296 0.2959953 1.5308982 13 Na 1.6882687 -0.2225949 0.0478598 -0.3767910 1.3848705 -0.0899601 0.2349819 -0.2376911 1.5579501 14 Na 1.6882687 0.2225949 0.0478598 0.3767910 1.3848705 0.0899601 0.2349819 0.2376911 1.5579501 15 Na 1.6882687 -0.2225949 0.0478598 -0.3767910 1.3848705 -0.0899601 0.2349819 -0.2376911 1.5579501 16 Na 1.6882687 0.2225949 0.0478598 0.3767910 1.3848705 0.0899601 0.2349819 0.2376911 1.5579501 17 In 2.8422651 -0.1389771 0.2014987 0.4133804 2.2224264 0.6620786 -0.2806102 0.1417592 1.0768818 18 In 2.8422651 0.1389771 0.2014987 -0.4133804 2.2224264 -0.6620786 -0.2806102 -0.1417592 1.0768818 19 In 2.8422651 -0.1389771 0.2014987 0.4133804 2.2224264 0.6620786 -0.2806102 0.1417592 1.0768818 20 In 2.8422651 0.1389771 0.2014987 -0.4133804 2.2224264 -0.6620786 -0.2806102 -0.1417592 1.0768818 21 In 2.5336696 0.0152483 1.0795016 0.5599804 2.0475493 -1.1101673 0.2671051 -0.2713204 0.7890353 22 In 2.5336696 -0.0152483 1.0795016 -0.5599804 2.0475493 1.1101673 0.2671051 0.2713204 0.7890353 23 In 2.5336696 0.0152483 1.0795016 0.5599804 2.0475493 -1.1101673 0.2671051 -0.2713204 0.7890353 24 In 2.5336696 -0.0152483 1.0795016 -0.5599804 2.0475493 1.1101673 0.2671051 0.2713204 0.7890353 25 In 3.0694643 0.4253113 -0.0256737 -0.1003376 2.3247940 -0.0214589 0.2462943 -0.1507073 0.7698922 26 In 3.0694643 -0.4253113 -0.0256737 0.1003376 2.3247940 0.0214589 0.2462943 0.1507073 0.7698922 27 In 3.0694643 0.4253113 -0.0256737 -0.1003376 2.3247940 -0.0214589 0.2462943 -0.1507073 0.7698922 28 In 3.0694643 -0.4253113 -0.0256737 0.1003376 2.3247940 0.0214589 0.2462943 0.1507073 0.7698922 29 In 2.3823476 -0.2632420 -0.7938667 -0.1930669 1.8768493 0.5370765 -0.4618135 -0.0954167 0.7390977 30 In 2.3823476 0.2632420 -0.7938667 0.1930669 1.8768493 -0.5370765 -0.4618135 0.0954167 0.7390977 31 In 2.3823476 -0.2632420 -0.7938667 -0.1930669 1.8768493 0.5370765 -0.4618135 -0.0954167 0.7390977 32 In 2.3823476 0.2632420 -0.7938667 0.1930669 1.8768493 -0.5370765 -0.4618135 0.0954167 0.7390977 33 Sb -2.9999008 -0.2598758 -0.1428481 0.4307313 -2.7634525 0.0584790 -0.0643068 0.1263095 -1.4869831 34 Sb -2.9999008 0.2598758 -0.1428481 -0.4307313 -2.7634525 -0.0584790 -0.0643068 -0.1263095 -1.4869831 35 Sb -2.9999008 -0.2598758 -0.1428481 0.4307313 -2.7634525 0.0584790 -0.0643068 0.1263095 -1.4869831 36 Sb -2.9999008 0.2598758 -0.1428481 -0.4307313 -2.7634525 -0.0584790 -0.0643068 -0.1263095 -1.4869831 37 Sb -3.7297546 0.2235109 0.3472372 -0.4009272 -3.0596688 -0.0436601 0.9708278 -0.0506280 -2.1975262 38 Sb -3.7297546 -0.2235109 0.3472372 0.4009272 -3.0596688 0.0436601 0.9708278 0.0506280 -2.1975262 39 Sb -3.7297546 0.2235109 0.3472372 -0.4009272 -3.0596688 -0.0436601 0.9708278 -0.0506280 -2.1975262 40 Sb -3.7297546 -0.2235109 0.3472372 0.4009272 -3.0596688 0.0436601 0.9708278 0.0506280 -2.1975262 41 Sb -3.3363125 -0.0903616 -0.2759904 0.7564589 -2.9946797 0.1510699 -0.3842771 -0.1353320 -2.0218849 42 Sb -3.3363125 0.0903616 -0.2759904 -0.7564589 -2.9946797 -0.1510699 -0.3842771 0.1353320 -2.0218849 43 Sb -3.3363125 -0.0903616 -0.2759904 0.7564589 -2.9946797 0.1510699 -0.3842771 -0.1353320 -2.0218849 44 Sb -3.3363125 0.0903616 -0.2759904 -0.7564589 -2.9946797 -0.1510699 -0.3842771 0.1353320 -2.0218849 45 Sb -1.9300399 0.3941099 -0.2574112 -0.2796304 -1.3512515 -0.1043133 -0.3202530 0.5652914 -1.4747342 46 Sb -1.9300399 -0.3941099 -0.2574112 0.2796304 -1.3512515 0.1043133 -0.3202530 -0.5652914 -1.4747342 47 Sb -1.9300399 0.3941099 -0.2574112 -0.2796304 -1.3512515 -0.1043133 -0.3202530 0.5652914 -1.4747342 48 Sb -1.9300399 -0.3941099 -0.2574112 0.2796304 -1.3512515 0.1043133 -0.3202530 -0.5652914 -1.4747342 49 Sb -2.6259664 0.3472083 -0.1722468 -0.2356689 -2.4464949 -0.0034256 -0.0043809 0.2890701 -1.6822007 50 Sb -2.6259664 -0.3472083 -0.1722468 0.2356689 -2.4464949 0.0034256 -0.0043809 -0.2890701 -1.6822007 51 Sb -2.6259664 0.3472083 -0.1722468 -0.2356689 -2.4464949 -0.0034256 -0.0043809 0.2890701 -1.6822007 52 Sb -2.6259664 -0.3472083 -0.1722468 0.2356689 -2.4464949 0.0034256 -0.0043809 -0.2890701 -1.6822007 53 Sb -2.4502009 -0.2292627 0.0568702 -0.0016979 -1.2028864 0.4008703 -0.1074470 -0.2572945 -1.9459468 54 Sb -2.4502009 0.2292627 0.0568702 0.0016979 -1.2028864 -0.4008703 -0.1074470 0.2572945 -1.9459468 55 Sb -2.4502009 -0.2292627 0.0568702 -0.0016979 -1.2028864 0.4008703 -0.1074470 -0.2572945 -1.9459468 56 Sb -2.4502009 0.2292627 0.0568702 0.0016979 -1.2028864 -0.4008703 -0.1074470 0.2572945 -1.9459468 ---------------------------------------------------------------------------- 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[ 9, 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[ 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) 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 10:21:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:21:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.788931189552597 0.000000000000000 0.000000000000000 b 0.000000000000000 7.447288660000000 0.000000000000000 c -0.000141003938798 0.000000000000000 15.332131614835443 Atomic positions (fractional): 1 Na 0.14122014957464 0.96255762901752 0.01336519610317 22.990 2 Na 0.85877985042536 0.46255762901753 0.48663480389683 22.990 3 Na 0.85877985042536 0.03744237098247 0.98663480389683 22.990 4 Na 0.14122014957464 0.53744237098248 0.51336519610317 22.990 5 Na 0.66229375068811 0.56815457131755 0.96755779080745 22.990 6 Na 0.33770624931189 0.06815457131755 0.53244220919255 22.990 7 Na 0.33770624931189 0.43184542868245 0.03244220919255 22.990 8 Na 0.66229375068811 0.93184542868245 0.46755779080745 22.990 9 Na 0.92003094940869 0.55810257347435 0.88039088655846 22.990 10 Na 0.07996905059131 0.05810257347435 0.61960911344154 22.990 11 Na 0.07996905059131 0.44189742652565 0.11960911344154 22.990 12 Na 0.92003094940869 0.94189742652565 0.38039088655846 22.990 13 Na 0.43792891601105 0.91299783892926 0.09355882836625 22.990 14 Na 0.56207108398895 0.41299783892926 0.40644117163375 22.990 15 Na 0.56207108398895 0.08700216107074 0.90644117163375 22.990 16 Na 0.43792891601105 0.58700216107074 0.59355882836625 22.990 17 In 0.68040172865319 0.27711792562624 0.14218080579894 114.818 18 In 0.31959827134681 0.77711792562624 0.35781919420106 114.818 19 In 0.31959827134681 0.72288207437376 0.85781919420106 114.818 20 In 0.68040172865319 0.22288207437376 0.64218080579894 114.818 21 In 0.09322429342919 0.76908093182047 0.27528278588393 114.818 22 In 0.90677570657081 0.26908093182047 0.22471721411608 114.818 23 In 0.90677570657081 0.23091906817953 0.72471721411608 114.818 24 In 0.09322429342919 0.73091906817953 0.77528278588392 114.818 25 In 0.81618334636502 0.74664585127552 0.15876642684587 114.818 26 In 0.18381665363498 0.24664585127552 0.34123357315413 114.818 27 In 0.18381665363498 0.25335414872448 0.84123357315413 114.818 28 In 0.81618334636502 0.75335414872448 0.65876642684587 114.818 29 In 0.58710448269864 0.76114601042814 0.24552796729964 114.818 30 In 0.41289551730136 0.26114601042814 0.25447203270036 114.818 31 In 0.41289551730136 0.23885398957186 0.75447203270036 114.818 32 In 0.58710448269864 0.73885398957186 0.74552796729964 114.818 33 Sb 0.97976732092647 0.94961888532395 0.15578522159495 121.760 34 Sb 0.02023267907353 0.44961888532395 0.34421477840505 121.760 35 Sb 0.02023267907353 0.05038111467605 0.84421477840505 121.760 36 Sb 0.97976732092647 0.55038111467605 0.65578522159495 121.760 37 Sb 0.84527249295747 0.42612990516324 0.06410446296192 121.760 38 Sb 0.15472750704252 0.92612990516324 0.43589553703808 121.760 39 Sb 0.15472750704252 0.57387009483676 0.93589553703809 121.760 40 Sb 0.84527249295747 0.07387009483676 0.56410446296191 121.760 41 Sb 0.65653542770549 0.92014708059326 0.08585394682826 121.760 42 Sb 0.34346457229451 0.42014708059326 0.41414605317174 121.760 43 Sb 0.34346457229451 0.07985291940674 0.91414605317174 121.760 44 Sb 0.65653542770549 0.57985291940674 0.58585394682826 121.760 45 Sb 0.75318190310545 0.85352012075035 0.82991559467151 121.760 46 Sb 0.24681809689455 0.35352012075035 0.67008440532849 121.760 47 Sb 0.24681809689455 0.14647987924965 0.17008440532849 121.760 48 Sb 0.75318190310545 0.64647987924965 0.32991559467151 121.760 49 Sb 0.51604867350735 0.48155522230198 0.14076604214646 121.760 50 Sb 0.48395132649265 0.98155522230198 0.35923395785354 121.760 51 Sb 0.48395132649265 0.51844477769802 0.85923395785354 121.760 52 Sb 0.51604867350735 0.01844477769802 0.64076604214646 121.760 53 Sb 0.74005851663101 0.23914999941478 0.81844357578300 121.760 54 Sb 0.25994148336899 0.73914999941478 0.68155642421700 121.760 55 Sb 0.25994148336899 0.76085000058522 0.18155642421699 121.760 56 Sb 0.74005851663101 0.26085000058522 0.31844357578301 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.788931189552597 0.000000000000000 0.000000000000000 b 0.000000000000000 14.894577320000000 0.000000000000000 c -0.000141003938798 0.000000000000000 15.332131614835443 Atomic positions (fractional): 1 Na 0.14122014957464 0.48127881450876 0.01336519610317 22.990 > 1 2 Na 0.14122014957464 0.98127881450876 0.01336519610317 22.990 > 1 3 Na 0.85877985042536 0.23127881450876 0.48663480389683 22.990 > 3 4 Na 0.85877985042536 0.73127881450876 0.48663480389683 22.990 > 3 5 Na 0.85877985042536 0.01872118549124 0.98663480389683 22.990 > 5 6 Na 0.85877985042536 0.51872118549124 0.98663480389683 22.990 > 5 7 Na 0.14122014957464 0.26872118549124 0.51336519610317 22.990 > 7 8 Na 0.14122014957464 0.76872118549124 0.51336519610317 22.990 > 7 9 Na 0.66229375068811 0.28407728565877 0.96755779080745 22.990 > 9 10 Na 0.66229375068811 0.78407728565877 0.96755779080745 22.990 > 9 11 Na 0.33770624931189 0.03407728565877 0.53244220919255 22.990 > 11 12 Na 0.33770624931189 0.53407728565877 0.53244220919255 22.990 > 11 13 Na 0.33770624931189 0.21592271434123 0.03244220919255 22.990 > 13 14 Na 0.33770624931189 0.71592271434123 0.03244220919255 22.990 > 13 15 Na 0.66229375068811 0.46592271434123 0.46755779080745 22.990 > 15 16 Na 0.66229375068811 0.96592271434123 0.46755779080745 22.990 > 15 17 Na 0.92003094940869 0.27905128673718 0.88039088655846 22.990 > 17 18 Na 0.92003094940869 0.77905128673718 0.88039088655846 22.990 > 17 19 Na 0.07996905059131 0.02905128673718 0.61960911344154 22.990 > 19 20 Na 0.07996905059131 0.52905128673718 0.61960911344154 22.990 > 19 21 Na 0.07996905059131 0.22094871326282 0.11960911344154 22.990 > 21 22 Na 0.07996905059131 0.72094871326282 0.11960911344154 22.990 > 21 23 Na 0.92003094940869 0.47094871326282 0.38039088655846 22.990 > 23 24 Na 0.92003094940869 0.97094871326282 0.38039088655846 22.990 > 23 25 Na 0.43792891601105 0.45649891946463 0.09355882836625 22.990 > 25 26 Na 0.43792891601105 0.95649891946463 0.09355882836625 22.990 > 25 27 Na 0.56207108398895 0.20649891946463 0.40644117163375 22.990 > 27 28 Na 0.56207108398895 0.70649891946463 0.40644117163375 22.990 > 27 29 Na 0.56207108398895 0.04350108053537 0.90644117163375 22.990 > 29 30 Na 0.56207108398895 0.54350108053537 0.90644117163375 22.990 > 29 31 Na 0.43792891601105 0.29350108053537 0.59355882836625 22.990 > 31 32 Na 0.43792891601105 0.79350108053537 0.59355882836625 22.990 > 31 33 In 0.68040172865319 0.13855896281312 0.14218080579894 114.818 > 33 34 In 0.68040172865319 0.63855896281312 0.14218080579894 114.818 > 33 35 In 0.31959827134681 0.38855896281312 0.35781919420106 114.818 > 35 36 In 0.31959827134681 0.88855896281312 0.35781919420106 114.818 > 35 37 In 0.31959827134681 0.36144103718688 0.85781919420106 114.818 > 37 38 In 0.31959827134681 0.86144103718688 0.85781919420106 114.818 > 37 39 In 0.68040172865319 0.11144103718688 0.64218080579894 114.818 > 39 40 In 0.68040172865319 0.61144103718688 0.64218080579894 114.818 > 39 41 In 0.09322429342919 0.38454046591024 0.27528278588393 114.818 > 41 42 In 0.09322429342919 0.88454046591024 0.27528278588393 114.818 > 41 43 In 0.90677570657081 0.13454046591024 0.22471721411608 114.818 > 43 44 In 0.90677570657081 0.63454046591024 0.22471721411608 114.818 > 43 45 In 0.90677570657081 0.11545953408976 0.72471721411608 114.818 > 45 46 In 0.90677570657081 0.61545953408976 0.72471721411608 114.818 > 45 47 In 0.09322429342919 0.36545953408976 0.77528278588392 114.818 > 47 48 In 0.09322429342919 0.86545953408976 0.77528278588392 114.818 > 47 49 In 0.81618334636502 0.37332292563776 0.15876642684587 114.818 > 49 50 In 0.81618334636502 0.87332292563776 0.15876642684587 114.818 > 49 51 In 0.18381665363498 0.12332292563776 0.34123357315413 114.818 > 51 52 In 0.18381665363498 0.62332292563776 0.34123357315413 114.818 > 51 53 In 0.18381665363498 0.12667707436224 0.84123357315413 114.818 > 53 54 In 0.18381665363498 0.62667707436224 0.84123357315413 114.818 > 53 55 In 0.81618334636502 0.37667707436224 0.65876642684587 114.818 > 55 56 In 0.81618334636502 0.87667707436224 0.65876642684587 114.818 > 55 57 In 0.58710448269864 0.38057300521407 0.24552796729964 114.818 > 57 58 In 0.58710448269864 0.88057300521407 0.24552796729964 114.818 > 57 59 In 0.41289551730136 0.13057300521407 0.25447203270036 114.818 > 59 60 In 0.41289551730136 0.63057300521407 0.25447203270036 114.818 > 59 61 In 0.41289551730136 0.11942699478593 0.75447203270036 114.818 > 61 62 In 0.41289551730136 0.61942699478593 0.75447203270036 114.818 > 61 63 In 0.58710448269864 0.36942699478593 0.74552796729964 114.818 > 63 64 In 0.58710448269864 0.86942699478593 0.74552796729964 114.818 > 63 65 Sb 0.97976732092647 0.47480944266198 0.15578522159495 121.760 > 65 66 Sb 0.97976732092647 0.97480944266198 0.15578522159495 121.760 > 65 67 Sb 0.02023267907353 0.22480944266198 0.34421477840505 121.760 > 67 68 Sb 0.02023267907353 0.72480944266198 0.34421477840505 121.760 > 67 69 Sb 0.02023267907353 0.02519055733802 0.84421477840505 121.760 > 69 70 Sb 0.02023267907353 0.52519055733802 0.84421477840505 121.760 > 69 71 Sb 0.97976732092647 0.27519055733802 0.65578522159495 121.760 > 71 72 Sb 0.97976732092647 0.77519055733802 0.65578522159495 121.760 > 71 73 Sb 0.84527249295747 0.21306495258162 0.06410446296192 121.760 > 73 74 Sb 0.84527249295747 0.71306495258162 0.06410446296192 121.760 > 73 75 Sb 0.15472750704252 0.46306495258162 0.43589553703808 121.760 > 75 76 Sb 0.15472750704252 0.96306495258162 0.43589553703808 121.760 > 75 77 Sb 0.15472750704252 0.28693504741838 0.93589553703809 121.760 > 77 78 Sb 0.15472750704252 0.78693504741838 0.93589553703809 121.760 > 77 79 Sb 0.84527249295747 0.03693504741838 0.56410446296191 121.760 > 79 80 Sb 0.84527249295747 0.53693504741838 0.56410446296191 121.760 > 79 81 Sb 0.65653542770549 0.46007354029663 0.08585394682826 121.760 > 81 82 Sb 0.65653542770549 0.96007354029663 0.08585394682826 121.760 > 81 83 Sb 0.34346457229451 0.21007354029663 0.41414605317174 121.760 > 83 84 Sb 0.34346457229451 0.71007354029663 0.41414605317174 121.760 > 83 85 Sb 0.34346457229451 0.03992645970337 0.91414605317174 121.760 > 85 86 Sb 0.34346457229451 0.53992645970337 0.91414605317174 121.760 > 85 87 Sb 0.65653542770549 0.28992645970337 0.58585394682826 121.760 > 87 88 Sb 0.65653542770549 0.78992645970337 0.58585394682826 121.760 > 87 89 Sb 0.75318190310545 0.42676006037518 0.82991559467151 121.760 > 89 90 Sb 0.75318190310545 0.92676006037518 0.82991559467151 121.760 > 89 91 Sb 0.24681809689455 0.17676006037518 0.67008440532849 121.760 > 91 92 Sb 0.24681809689455 0.67676006037518 0.67008440532849 121.760 > 91 93 Sb 0.24681809689455 0.07323993962482 0.17008440532849 121.760 > 93 94 Sb 0.24681809689455 0.57323993962482 0.17008440532849 121.760 > 93 95 Sb 0.75318190310545 0.32323993962482 0.32991559467151 121.760 > 95 96 Sb 0.75318190310545 0.82323993962482 0.32991559467151 121.760 > 95 97 Sb 0.51604867350735 0.24077761115099 0.14076604214646 121.760 > 97 98 Sb 0.51604867350735 0.74077761115099 0.14076604214646 121.760 > 97 99 Sb 0.48395132649265 0.49077761115099 0.35923395785354 121.760 > 99 100 Sb 0.48395132649265 0.99077761115099 0.35923395785354 121.760 > 99 101 Sb 0.48395132649265 0.25922238884901 0.85923395785354 121.760 > 101 102 Sb 0.48395132649265 0.75922238884901 0.85923395785354 121.760 > 101 103 Sb 0.51604867350735 0.00922238884901 0.64076604214646 121.760 > 103 104 Sb 0.51604867350735 0.50922238884901 0.64076604214646 121.760 > 103 105 Sb 0.74005851663101 0.11957499970739 0.81844357578300 121.760 > 105 106 Sb 0.74005851663101 0.61957499970739 0.81844357578300 121.760 > 105 107 Sb 0.25994148336899 0.36957499970739 0.68155642421700 121.760 > 107 108 Sb 0.25994148336899 0.86957499970739 0.68155642421700 121.760 > 107 109 Sb 0.25994148336899 0.38042500029261 0.18155642421699 121.760 > 109 110 Sb 0.25994148336899 0.88042500029261 0.18155642421699 121.760 > 109 111 Sb 0.74005851663101 0.13042500029261 0.31844357578301 121.760 > 111 112 Sb 0.74005851663101 0.63042500029261 0.31844357578301 121.760 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 23.6533129 0.0000000 -0.9397103 0.0000000 23.6262631 0.0000000 -0.9398574 0.0000000 16.9401286 -------------------------- Born effective charges -------------------------- 1 Na 1.4157948 -0.0591482 -0.0647796 0.0586685 1.2033947 0.0661019 -0.0662537 0.2375619 2.1373374 2 Na 1.4157948 0.0591482 -0.0647796 -0.0586685 1.2033947 -0.0661019 -0.0662537 -0.2375619 2.1373374 3 Na 1.4157948 -0.0591482 -0.0647796 0.0586685 1.2033947 0.0661019 -0.0662537 0.2375619 2.1373374 4 Na 1.4157948 0.0591482 -0.0647796 -0.0586685 1.2033947 -0.0661019 -0.0662537 -0.2375619 2.1373374 5 Na 1.2972476 0.0497515 0.1076439 -0.0221427 1.2539527 0.0797060 0.1522625 0.1259129 2.2081832 6 Na 1.2972476 -0.0497515 0.1076439 0.0221427 1.2539527 -0.0797060 0.1522625 -0.1259129 2.2081832 7 Na 1.2972476 0.0497515 0.1076439 -0.0221427 1.2539527 0.0797060 0.1522625 0.1259129 2.2081832 8 Na 1.2972476 -0.0497515 0.1076439 0.0221427 1.2539527 -0.0797060 0.1522625 -0.1259129 2.2081832 9 Na 1.8431175 0.1254888 -0.1077947 0.1309224 1.5045970 -0.0705131 -0.1821296 -0.2959953 1.5308982 10 Na 1.8431175 -0.1254888 -0.1077947 -0.1309224 1.5045970 0.0705131 -0.1821296 0.2959953 1.5308982 11 Na 1.8431175 0.1254888 -0.1077947 0.1309224 1.5045970 -0.0705131 -0.1821296 -0.2959953 1.5308982 12 Na 1.8431175 -0.1254888 -0.1077947 -0.1309224 1.5045970 0.0705131 -0.1821296 0.2959953 1.5308982 13 Na 1.6882687 -0.2225949 0.0478598 -0.3767910 1.3848705 -0.0899601 0.2349819 -0.2376911 1.5579501 14 Na 1.6882687 0.2225949 0.0478598 0.3767910 1.3848705 0.0899601 0.2349819 0.2376911 1.5579501 15 Na 1.6882687 -0.2225949 0.0478598 -0.3767910 1.3848705 -0.0899601 0.2349819 -0.2376911 1.5579501 16 Na 1.6882687 0.2225949 0.0478598 0.3767910 1.3848705 0.0899601 0.2349819 0.2376911 1.5579501 17 In 2.8422651 -0.1389771 0.2014987 0.4133804 2.2224264 0.6620786 -0.2806102 0.1417592 1.0768818 18 In 2.8422651 0.1389771 0.2014987 -0.4133804 2.2224264 -0.6620786 -0.2806102 -0.1417592 1.0768818 19 In 2.8422651 -0.1389771 0.2014987 0.4133804 2.2224264 0.6620786 -0.2806102 0.1417592 1.0768818 20 In 2.8422651 0.1389771 0.2014987 -0.4133804 2.2224264 -0.6620786 -0.2806102 -0.1417592 1.0768818 21 In 2.5336696 0.0152483 1.0795016 0.5599804 2.0475493 -1.1101673 0.2671051 -0.2713204 0.7890353 22 In 2.5336696 -0.0152483 1.0795016 -0.5599804 2.0475493 1.1101673 0.2671051 0.2713204 0.7890353 23 In 2.5336696 0.0152483 1.0795016 0.5599804 2.0475493 -1.1101673 0.2671051 -0.2713204 0.7890353 24 In 2.5336696 -0.0152483 1.0795016 -0.5599804 2.0475493 1.1101673 0.2671051 0.2713204 0.7890353 25 In 3.0694643 0.4253113 -0.0256737 -0.1003376 2.3247940 -0.0214589 0.2462943 -0.1507073 0.7698922 26 In 3.0694643 -0.4253113 -0.0256737 0.1003376 2.3247940 0.0214589 0.2462943 0.1507073 0.7698922 27 In 3.0694643 0.4253113 -0.0256737 -0.1003376 2.3247940 -0.0214589 0.2462943 -0.1507073 0.7698922 28 In 3.0694643 -0.4253113 -0.0256737 0.1003376 2.3247940 0.0214589 0.2462943 0.1507073 0.7698922 29 In 2.3823476 -0.2632420 -0.7938667 -0.1930669 1.8768493 0.5370765 -0.4618135 -0.0954167 0.7390977 30 In 2.3823476 0.2632420 -0.7938667 0.1930669 1.8768493 -0.5370765 -0.4618135 0.0954167 0.7390977 31 In 2.3823476 -0.2632420 -0.7938667 -0.1930669 1.8768493 0.5370765 -0.4618135 -0.0954167 0.7390977 32 In 2.3823476 0.2632420 -0.7938667 0.1930669 1.8768493 -0.5370765 -0.4618135 0.0954167 0.7390977 33 Sb -2.9999008 -0.2598758 -0.1428481 0.4307313 -2.7634525 0.0584790 -0.0643068 0.1263095 -1.4869831 34 Sb -2.9999008 0.2598758 -0.1428481 -0.4307313 -2.7634525 -0.0584790 -0.0643068 -0.1263095 -1.4869831 35 Sb -2.9999008 -0.2598758 -0.1428481 0.4307313 -2.7634525 0.0584790 -0.0643068 0.1263095 -1.4869831 36 Sb -2.9999008 0.2598758 -0.1428481 -0.4307313 -2.7634525 -0.0584790 -0.0643068 -0.1263095 -1.4869831 37 Sb -3.7297546 0.2235109 0.3472372 -0.4009272 -3.0596688 -0.0436601 0.9708278 -0.0506280 -2.1975262 38 Sb -3.7297546 -0.2235109 0.3472372 0.4009272 -3.0596688 0.0436601 0.9708278 0.0506280 -2.1975262 39 Sb -3.7297546 0.2235109 0.3472372 -0.4009272 -3.0596688 -0.0436601 0.9708278 -0.0506280 -2.1975262 40 Sb -3.7297546 -0.2235109 0.3472372 0.4009272 -3.0596688 0.0436601 0.9708278 0.0506280 -2.1975262 41 Sb -3.3363125 -0.0903616 -0.2759904 0.7564589 -2.9946797 0.1510699 -0.3842771 -0.1353320 -2.0218849 42 Sb -3.3363125 0.0903616 -0.2759904 -0.7564589 -2.9946797 -0.1510699 -0.3842771 0.1353320 -2.0218849 43 Sb -3.3363125 -0.0903616 -0.2759904 0.7564589 -2.9946797 0.1510699 -0.3842771 -0.1353320 -2.0218849 44 Sb -3.3363125 0.0903616 -0.2759904 -0.7564589 -2.9946797 -0.1510699 -0.3842771 0.1353320 -2.0218849 45 Sb -1.9300399 0.3941099 -0.2574112 -0.2796304 -1.3512515 -0.1043133 -0.3202530 0.5652914 -1.4747342 46 Sb -1.9300399 -0.3941099 -0.2574112 0.2796304 -1.3512515 0.1043133 -0.3202530 -0.5652914 -1.4747342 47 Sb -1.9300399 0.3941099 -0.2574112 -0.2796304 -1.3512515 -0.1043133 -0.3202530 0.5652914 -1.4747342 48 Sb -1.9300399 -0.3941099 -0.2574112 0.2796304 -1.3512515 0.1043133 -0.3202530 -0.5652914 -1.4747342 49 Sb -2.6259664 0.3472083 -0.1722468 -0.2356689 -2.4464949 -0.0034256 -0.0043809 0.2890701 -1.6822007 50 Sb -2.6259664 -0.3472083 -0.1722468 0.2356689 -2.4464949 0.0034256 -0.0043809 -0.2890701 -1.6822007 51 Sb -2.6259664 0.3472083 -0.1722468 -0.2356689 -2.4464949 -0.0034256 -0.0043809 0.2890701 -1.6822007 52 Sb -2.6259664 -0.3472083 -0.1722468 0.2356689 -2.4464949 0.0034256 -0.0043809 -0.2890701 -1.6822007 53 Sb -2.4502009 -0.2292627 0.0568702 -0.0016979 -1.2028864 0.4008703 -0.1074470 -0.2572945 -1.9459468 54 Sb -2.4502009 0.2292627 0.0568702 0.0016979 -1.2028864 -0.4008703 -0.1074470 0.2572945 -1.9459468 55 Sb -2.4502009 -0.2292627 0.0568702 -0.0016979 -1.2028864 0.4008703 -0.1074470 -0.2572945 -1.9459468 56 Sb -2.4502009 0.2292627 0.0568702 0.0016979 -1.2028864 -0.4008703 -0.1074470 0.2572945 -1.9459468 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 7 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.35, Number of G-points: 301, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-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 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 Number of triplets: 20 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 0.509 ( 0.000 0.000 0.000) 0.000 0.677 ( 0.000 0.000 0.000) 0.000 0.745 ( 0.000 0.000 0.000) 0.000 0.822 ( 0.000 0.000 0.000) 0.000 0.886 ( 0.000 0.000 0.000) 0.000 0.888 ( 0.000 0.000 0.000) 0.000 0.901 ( 0.000 0.000 0.000) 0.000 0.918 ( 0.000 0.000 0.000) 0.000 0.935 ( 0.000 0.000 0.000) 0.000 0.937 ( 0.000 0.000 0.000) 0.000 0.977 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.031 ( 0.000 0.000 0.000) 0.000 1.116 ( 0.000 0.000 0.000) 0.000 1.189 ( 0.000 0.000 0.000) 0.000 1.200 ( 0.000 0.000 0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.235 ( 0.000 0.000 0.000) 0.000 1.241 ( 0.000 0.000 0.000) 0.000 1.270 ( 0.000 0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.303 ( 0.000 0.000 0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.347 ( 0.000 0.000 0.000) 0.000 1.378 ( 0.000 0.000 0.000) 0.000 1.411 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.524 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.582 ( 0.000 0.000 0.000) 0.000 1.583 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.658 ( 0.000 0.000 0.000) 0.000 1.679 ( 0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.750 ( 0.000 0.000 0.000) 0.000 1.783 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 1.929 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.180 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.680 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 2.997 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.276 ( 0.000 0.000 0.000) 0.000 3.360 ( 0.000 0.000 0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.394 ( 0.000 0.000 0.000) 0.000 3.417 ( 0.000 0.000 0.000) 0.000 3.451 ( 0.000 0.000 0.000) 0.000 3.459 ( 0.000 0.000 0.000) 0.000 3.485 ( 0.000 0.000 0.000) 0.000 3.565 ( 0.000 0.000 0.000) 0.000 3.570 ( 0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.631 ( 0.000 0.000 0.000) 0.000 3.653 ( 0.000 0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 0.000 0.000) 0.000 3.753 ( 0.000 0.000 0.000) 0.000 3.798 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.874 ( 0.000 0.000 0.000) 0.000 3.891 ( 0.000 0.000 0.000) 0.000 3.920 ( 0.000 0.000 0.000) 0.000 3.930 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 3.958 ( 0.000 0.000 0.000) 0.000 3.998 ( 0.000 0.000 0.000) 0.000 4.061 ( 0.000 0.000 0.000) 0.000 4.073 ( 0.000 0.000 0.000) 0.000 4.105 ( 0.000 0.000 0.000) 0.000 4.174 ( 0.000 0.000 0.000) 0.000 4.213 ( 0.000 0.000 0.000) 0.000 4.231 ( 0.000 0.000 0.000) 0.000 4.237 ( 0.000 0.000 0.000) 0.000 4.251 ( 0.000 0.000 0.000) 0.000 4.274 ( 0.000 0.000 0.000) 0.000 4.278 ( 0.000 0.000 0.000) 0.000 4.280 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 4.367 ( 0.000 0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 4.398 ( 0.000 0.000 0.000) 0.000 4.416 ( 0.000 0.000 0.000) 0.000 4.443 ( 0.000 0.000 0.000) 0.000 4.444 ( 0.000 0.000 0.000) 0.000 4.472 ( 0.000 0.000 0.000) 0.000 4.508 ( 0.000 0.000 0.000) 0.000 4.534 ( 0.000 0.000 0.000) 0.000 4.574 ( 0.000 0.000 0.000) 0.000 4.574 ( 0.000 0.000 0.000) 0.000 4.602 ( 0.000 0.000 0.000) 0.000 4.609 ( 0.000 0.000 0.000) 0.000 4.618 ( 0.000 0.000 0.000) 0.000 4.682 ( 0.000 0.000 0.000) 0.000 4.694 ( 0.000 0.000 0.000) 0.000 4.719 ( 0.000 0.000 0.000) 0.000 4.719 ( 0.000 0.000 0.000) 0.000 4.728 ( 0.000 0.000 0.000) 0.000 4.739 ( 0.000 0.000 0.000) 0.000 4.745 ( 0.000 0.000 0.000) 0.000 4.753 ( 0.000 0.000 0.000) 0.000 4.794 ( 0.000 0.000 0.000) 0.000 4.862 ( 0.000 0.000 0.000) 0.000 4.876 ( 0.000 0.000 0.000) 0.000 4.880 ( 0.000 0.000 0.000) 0.000 4.892 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 4.938 ( 0.000 0.000 0.000) 0.000 4.970 ( 0.000 0.000 0.000) 0.000 4.970 ( 0.000 0.000 0.000) 0.000 4.983 ( 0.000 0.000 0.000) 0.000 5.018 ( 0.000 0.000 0.000) 0.000 5.021 ( 0.000 0.000 0.000) 0.000 5.025 ( 0.000 0.000 0.000) 0.000 5.085 ( 0.000 0.000 0.000) 0.000 5.088 ( 0.000 0.000 0.000) 0.000 5.138 ( 0.000 0.000 0.000) 0.000 5.163 ( 0.000 0.000 0.000) 0.000 5.179 ( 0.000 0.000 0.000) 0.000 5.221 ( 0.000 0.000 0.000) 0.000 5.237 ( 0.000 0.000 0.000) 0.000 5.303 ( 0.000 0.000 0.000) 0.000 5.337 ( 0.000 0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 5.442 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-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 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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 13.992 0.000 3.683) 14.469 0.332 ( 13.697 0.000 0.696) 13.715 0.551 ( 16.724 0.000 -1.834) 16.825 0.602 ( -8.262 0.000 0.130) 8.263 0.606 ( 3.344 0.000 -0.928) 3.470 0.676 ( -3.693 0.000 -0.384) 3.713 0.678 ( -1.325 0.000 0.523) 1.425 0.774 ( -7.240 0.000 0.608) 7.266 0.832 ( 1.816 0.000 0.700) 1.946 0.840 ( -3.242 0.000 -0.528) 3.284 0.931 ( -1.958 0.000 0.972) 2.186 0.956 ( -0.121 0.000 0.393) 0.412 0.986 ( -6.376 0.000 -0.467) 6.393 0.999 ( 1.916 0.000 -1.147) 2.233 1.086 ( 6.292 0.000 -1.778) 6.538 1.102 ( -1.236 0.000 -2.787) 3.049 1.129 ( 5.416 0.000 -2.900) 6.143 1.159 ( -5.359 0.000 2.428) 5.883 1.196 ( 1.986 0.000 -0.596) 2.074 1.244 ( 6.526 0.000 1.870) 6.788 1.271 ( 0.819 0.000 -1.050) 1.332 1.277 ( 0.310 0.000 1.680) 1.709 1.291 ( 1.440 0.000 -1.248) 1.906 1.309 ( 2.651 0.000 2.460) 3.616 1.311 ( -1.670 0.000 -0.331) 1.703 1.329 ( 2.444 0.000 3.419) 4.203 1.351 ( -1.401 0.000 0.119) 1.406 1.388 ( 1.472 0.000 -0.380) 1.520 1.420 ( 1.571 0.000 0.111) 1.575 1.450 ( -5.910 0.000 -0.101) 5.911 1.484 ( -2.655 0.000 0.182) 2.662 1.491 ( -4.129 0.000 1.802) 4.505 1.522 ( -2.204 0.000 0.120) 2.207 1.569 ( -0.358 0.000 2.129) 2.159 1.571 ( -2.855 0.000 -3.448) 4.476 1.579 ( -2.638 0.000 -0.151) 2.643 1.643 ( 0.778 0.000 -0.088) 0.783 1.648 ( 1.185 0.000 -0.724) 1.388 1.696 ( 1.485 0.000 1.450) 2.075 1.714 ( 2.888 0.000 -0.956) 3.043 1.721 ( 0.838 0.000 2.297) 2.445 1.753 ( -0.343 0.000 -4.078) 4.092 1.761 ( -1.460 0.000 0.105) 1.463 1.777 ( 0.122 0.000 -2.067) 2.071 1.796 ( 0.498 0.000 -0.694) 0.854 1.813 ( -4.652 0.000 0.381) 4.668 1.864 ( -1.772 0.000 -1.209) 2.146 1.902 ( -0.169 0.000 -1.748) 1.756 1.914 ( 1.975 0.000 1.599) 2.541 1.919 ( 0.439 0.000 0.375) 0.577 1.987 ( 0.397 0.000 1.389) 1.445 2.001 ( 1.378 0.000 1.872) 2.325 2.014 ( 0.722 0.000 -0.278) 0.774 2.052 ( -0.305 0.000 -0.613) 0.684 2.072 ( -0.848 0.000 0.526) 0.998 2.113 ( -1.125 0.000 0.137) 1.133 2.178 ( -1.302 0.000 0.877) 1.570 2.231 ( 0.202 0.000 1.076) 1.095 2.266 ( 0.061 0.000 -2.317) 2.318 2.277 ( 0.011 0.000 -0.470) 0.470 2.298 ( -1.312 0.000 0.439) 1.384 2.422 ( 0.835 0.000 -0.239) 0.869 2.451 ( -1.152 0.000 2.501) 2.754 2.538 ( 0.395 0.000 -0.928) 1.009 2.630 ( 1.104 0.000 0.553) 1.235 2.649 ( -1.851 0.000 -1.500) 2.382 2.666 ( -3.244 0.000 -0.386) 3.267 2.749 ( -2.005 0.000 1.003) 2.242 2.815 ( 3.176 0.000 2.801) 4.234 2.860 ( -5.156 0.000 -1.418) 5.348 2.875 ( -1.389 0.000 0.418) 1.451 2.914 ( -3.572 0.000 -0.171) 3.576 2.929 ( 0.360 0.000 0.070) 0.367 2.932 ( 2.088 0.000 2.146) 2.994 2.973 ( 1.296 0.000 -0.787) 1.516 3.098 ( -0.881 0.000 -2.882) 3.014 3.102 ( 2.674 0.000 1.817) 3.233 3.131 ( -0.994 0.000 -0.873) 1.323 3.176 ( -0.522 0.000 -1.289) 1.391 3.198 ( 4.009 0.000 4.610) 6.109 3.224 ( 2.598 0.000 -1.392) 2.947 3.231 ( 4.497 0.000 0.468) 4.521 3.271 ( 0.933 0.000 -0.520) 1.068 3.306 ( 3.271 0.000 -0.912) 3.395 3.355 ( -1.274 0.000 2.789) 3.066 3.373 ( -0.715 0.000 -3.057) 3.139 3.398 ( 1.665 0.000 -0.825) 1.858 3.414 ( -0.249 0.000 1.309) 1.332 3.416 ( -3.508 0.000 -0.642) 3.566 3.481 ( 1.508 0.000 -2.153) 2.629 3.506 ( -2.841 0.000 0.371) 2.865 3.551 ( -0.760 0.000 -1.436) 1.624 3.564 ( 4.519 0.000 -0.544) 4.551 3.587 ( 0.327 0.000 -1.947) 1.974 3.624 ( -1.312 0.000 0.870) 1.575 3.643 ( 0.222 0.000 3.313) 3.320 3.669 ( -3.375 0.000 -2.443) 4.166 3.716 ( -0.642 0.000 1.726) 1.842 3.734 ( -1.272 0.000 -1.014) 1.627 3.830 ( 0.039 0.000 2.271) 2.272 3.837 ( -1.274 0.000 1.285) 1.809 3.875 ( 3.635 0.000 -0.642) 3.692 3.902 ( -1.889 0.000 -0.555) 1.969 3.905 ( 1.216 0.000 -0.213) 1.234 3.919 ( 1.966 0.000 -0.954) 2.186 3.936 ( 0.674 0.000 -2.041) 2.150 3.956 ( 3.344 0.000 1.420) 3.633 3.972 ( 1.199 0.000 -1.607) 2.005 4.003 ( 0.057 0.000 -0.404) 0.408 4.038 ( -2.471 0.000 3.998) 4.701 4.046 ( -2.476 0.000 -0.612) 2.550 4.079 ( -0.266 0.000 -0.690) 0.740 4.163 ( -0.638 0.000 0.159) 0.658 4.191 ( -1.071 0.000 0.298) 1.112 4.212 ( -1.532 0.000 -0.424) 1.589 4.262 ( -0.508 0.000 0.175) 0.537 4.272 ( 1.833 0.000 -0.236) 1.848 4.296 ( 1.707 0.000 0.515) 1.783 4.299 ( 1.246 0.000 -0.425) 1.316 4.325 ( 1.305 0.000 -0.753) 1.507 4.325 ( -0.614 0.000 0.407) 0.737 4.348 ( 0.716 0.000 1.278) 1.465 4.361 ( 0.442 0.000 -0.981) 1.076 4.402 ( 0.102 0.000 -0.541) 0.551 4.408 ( -0.822 0.000 -0.029) 0.822 4.433 ( 0.239 0.000 1.527) 1.545 4.458 ( -2.730 0.000 -1.353) 3.047 4.460 ( 1.809 0.000 -0.281) 1.831 4.476 ( -1.147 0.000 -2.613) 2.854 4.502 ( 1.267 0.000 1.190) 1.739 4.508 ( 0.409 0.000 0.436) 0.598 4.563 ( -0.251 0.000 0.083) 0.264 4.600 ( -1.121 0.000 -1.253) 1.681 4.621 ( 1.976 0.000 -0.454) 2.027 4.630 ( 0.836 0.000 0.307) 0.891 4.632 ( 1.590 0.000 0.560) 1.686 4.661 ( -1.129 0.000 0.319) 1.173 4.688 ( -0.734 0.000 0.324) 0.802 4.690 ( -2.385 0.000 1.157) 2.651 4.738 ( 0.086 0.000 -1.526) 1.528 4.747 ( 0.466 0.000 -1.558) 1.626 4.757 ( 1.114 0.000 0.092) 1.118 4.763 ( 0.318 0.000 0.875) 0.931 4.794 ( 0.311 0.000 -1.686) 1.715 4.811 ( -3.061 0.000 -0.836) 3.173 4.862 ( -0.140 0.000 2.022) 2.026 4.875 ( -0.165 0.000 0.398) 0.431 4.890 ( 0.233 0.000 0.615) 0.658 4.913 ( -0.943 0.000 -0.666) 1.154 4.928 ( 0.837 0.000 -1.146) 1.420 4.964 ( -0.748 0.000 -0.356) 0.829 4.982 ( 0.826 0.000 -0.436) 0.935 4.996 ( -0.198 0.000 0.653) 0.682 5.002 ( 1.097 0.000 0.313) 1.141 5.019 ( 0.375 0.000 1.070) 1.133 5.038 ( 0.984 0.000 -0.523) 1.115 5.072 ( 1.800 0.000 6.515) 6.759 5.096 ( 0.720 0.000 -0.521) 0.889 5.113 ( 0.193 0.000 -0.232) 0.301 5.117 ( 0.304 0.000 0.099) 0.320 5.141 ( -2.042 0.000 -1.445) 2.502 5.178 ( -0.965 0.000 0.035) 0.965 5.187 ( -1.450 0.000 -0.020) 1.450 5.221 ( -1.168 0.000 -0.110) 1.173 5.311 ( 0.392 0.000 0.326) 0.510 5.341 ( 0.184 0.000 0.079) 0.200 5.394 ( -0.685 0.000 -0.539) 0.871 5.445 ( 0.132 0.000 0.004) 0.132 ======================= Grid point 3 (3/20) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-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 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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.193 ( 0.000 10.627 0.000) 10.627 0.237 ( 0.000 11.788 0.000) 11.788 0.494 ( 0.000 22.964 0.000) 22.964 0.548 ( 0.000 0.964 0.000) 0.964 0.684 ( 0.000 0.602 0.000) 0.602 0.753 ( 0.000 0.680 0.000) 0.680 0.819 ( 0.000 -2.884 0.000) 2.884 0.863 ( 0.000 1.439 0.000) 1.439 0.881 ( 0.000 0.704 0.000) 0.704 0.901 ( 0.000 -0.434 0.000) 0.434 0.919 ( 0.000 -0.596 0.000) 0.596 0.940 ( 0.000 -0.065 0.000) 0.065 0.943 ( 0.000 2.377 0.000) 2.377 0.955 ( 0.000 -6.491 0.000) 6.491 0.976 ( 0.000 0.467 0.000) 0.467 1.046 ( 0.000 0.031 0.000) 0.031 1.071 ( 0.000 0.718 0.000) 0.718 1.122 ( 0.000 -4.597 0.000) 4.597 1.156 ( 0.000 -4.123 0.000) 4.123 1.203 ( 0.000 -0.974 0.000) 0.974 1.224 ( 0.000 1.049 0.000) 1.049 1.253 ( 0.000 -0.620 0.000) 0.620 1.261 ( 0.000 -0.864 0.000) 0.864 1.300 ( 0.000 0.225 0.000) 0.225 1.310 ( 0.000 1.458 0.000) 1.458 1.325 ( 0.000 -1.710 0.000) 1.710 1.362 ( 0.000 -2.194 0.000) 2.194 1.390 ( 0.000 0.702 0.000) 0.702 1.440 ( 0.000 1.280 0.000) 1.280 1.480 ( 0.000 -3.689 0.000) 3.689 1.504 ( 0.000 -1.292 0.000) 1.292 1.528 ( 0.000 -4.451 0.000) 4.451 1.533 ( 0.000 -0.118 0.000) 0.118 1.578 ( 0.000 0.465 0.000) 0.465 1.581 ( 0.000 -3.622 0.000) 3.622 1.609 ( 0.000 -1.198 0.000) 1.198 1.627 ( 0.000 1.017 0.000) 1.017 1.634 ( 0.000 -4.321 0.000) 4.321 1.652 ( 0.000 -2.082 0.000) 2.082 1.717 ( 0.000 1.413 0.000) 1.413 1.735 ( 0.000 1.966 0.000) 1.966 1.778 ( 0.000 1.902 0.000) 1.902 1.780 ( 0.000 -3.308 0.000) 3.308 1.809 ( 0.000 1.530 0.000) 1.530 1.812 ( 0.000 0.722 0.000) 0.722 1.837 ( 0.000 0.540 0.000) 0.540 1.849 ( 0.000 -1.112 0.000) 1.112 1.889 ( 0.000 1.840 0.000) 1.840 1.903 ( 0.000 -2.290 0.000) 2.290 1.937 ( 0.000 -1.785 0.000) 1.785 1.964 ( 0.000 3.171 0.000) 3.171 1.990 ( 0.000 -1.539 0.000) 1.539 2.008 ( 0.000 0.130 0.000) 0.130 2.065 ( 0.000 2.717 0.000) 2.717 2.082 ( 0.000 -1.030 0.000) 1.030 2.106 ( 0.000 -2.055 0.000) 2.055 2.231 ( 0.000 -1.568 0.000) 1.568 2.234 ( 0.000 0.582 0.000) 0.582 2.282 ( 0.000 0.306 0.000) 0.306 2.287 ( 0.000 1.346 0.000) 1.346 2.342 ( 0.000 0.376 0.000) 0.376 2.439 ( 0.000 0.150 0.000) 0.150 2.449 ( 0.000 -0.536 0.000) 0.536 2.517 ( 0.000 -1.218 0.000) 1.218 2.623 ( 0.000 1.625 0.000) 1.625 2.737 ( 0.000 3.125 0.000) 3.125 2.768 ( 0.000 -0.650 0.000) 0.650 2.794 ( 0.000 2.224 0.000) 2.224 2.806 ( 0.000 -0.246 0.000) 0.246 2.866 ( 0.000 0.455 0.000) 0.455 2.885 ( 0.000 1.369 0.000) 1.369 2.904 ( 0.000 0.908 0.000) 0.908 2.929 ( 0.000 0.287 0.000) 0.287 2.955 ( 0.000 0.906 0.000) 0.906 2.998 ( 0.000 0.641 0.000) 0.641 3.023 ( 0.000 -1.726 0.000) 1.726 3.090 ( 0.000 -0.113 0.000) 0.113 3.112 ( 0.000 0.001 0.000) 0.001 3.130 ( 0.000 1.369 0.000) 1.369 3.168 ( 0.000 0.058 0.000) 0.058 3.173 ( 0.000 1.709 0.000) 1.709 3.221 ( 0.000 -0.695 0.000) 0.695 3.236 ( 0.000 0.186 0.000) 0.186 3.296 ( 0.000 1.329 0.000) 1.329 3.307 ( 0.000 -3.604 0.000) 3.604 3.330 ( 0.000 -3.501 0.000) 3.501 3.364 ( 0.000 -4.104 0.000) 4.104 3.429 ( 0.000 -4.519 0.000) 4.519 3.440 ( 0.000 -0.492 0.000) 0.492 3.448 ( 0.000 0.340 0.000) 0.340 3.468 ( 0.000 -0.093 0.000) 0.093 3.545 ( 0.000 -2.038 0.000) 2.038 3.554 ( 0.000 -2.148 0.000) 2.148 3.572 ( 0.000 -1.521 0.000) 1.521 3.602 ( 0.000 -1.286 0.000) 1.286 3.669 ( 0.000 -2.126 0.000) 2.126 3.688 ( 0.000 1.334 0.000) 1.334 3.717 ( 0.000 -1.546 0.000) 1.546 3.765 ( 0.000 -0.958 0.000) 0.958 3.803 ( 0.000 -0.950 0.000) 0.950 3.813 ( 0.000 0.525 0.000) 0.525 3.832 ( 0.000 -2.229 0.000) 2.229 3.854 ( 0.000 -0.300 0.000) 0.300 3.894 ( 0.000 0.013 0.000) 0.013 3.907 ( 0.000 -1.644 0.000) 1.644 3.934 ( 0.000 0.979 0.000) 0.979 3.939 ( 0.000 0.372 0.000) 0.372 3.944 ( 0.000 -0.880 0.000) 0.880 4.023 ( 0.000 1.838 0.000) 1.838 4.063 ( 0.000 0.375 0.000) 0.375 4.095 ( 0.000 1.805 0.000) 1.805 4.126 ( 0.000 1.266 0.000) 1.266 4.181 ( 0.000 0.365 0.000) 0.365 4.218 ( 0.000 -0.219 0.000) 0.219 4.231 ( 0.000 1.092 0.000) 1.092 4.247 ( 0.000 -0.895 0.000) 0.895 4.254 ( 0.000 0.683 0.000) 0.683 4.269 ( 0.000 -0.513 0.000) 0.513 4.288 ( 0.000 0.362 0.000) 0.362 4.307 ( 0.000 0.457 0.000) 0.457 4.318 ( 0.000 -0.605 0.000) 0.605 4.335 ( 0.000 1.124 0.000) 1.124 4.366 ( 0.000 -1.436 0.000) 1.436 4.392 ( 0.000 2.426 0.000) 2.426 4.401 ( 0.000 -0.867 0.000) 0.867 4.416 ( 0.000 1.275 0.000) 1.275 4.461 ( 0.000 1.281 0.000) 1.281 4.464 ( 0.000 1.502 0.000) 1.502 4.505 ( 0.000 1.022 0.000) 1.022 4.507 ( 0.000 1.102 0.000) 1.102 4.534 ( 0.000 0.147 0.000) 0.147 4.557 ( 0.000 -1.431 0.000) 1.431 4.604 ( 0.000 2.560 0.000) 2.560 4.606 ( 0.000 0.478 0.000) 0.478 4.640 ( 0.000 -0.657 0.000) 0.657 4.641 ( 0.000 1.789 0.000) 1.789 4.682 ( 0.000 0.211 0.000) 0.211 4.689 ( 0.000 -1.016 0.000) 1.016 4.710 ( 0.000 -0.487 0.000) 0.487 4.719 ( 0.000 -0.175 0.000) 0.175 4.727 ( 0.000 0.660 0.000) 0.660 4.742 ( 0.000 1.112 0.000) 1.112 4.768 ( 0.000 1.469 0.000) 1.469 4.783 ( 0.000 1.755 0.000) 1.755 4.806 ( 0.000 1.019 0.000) 1.019 4.842 ( 0.000 -1.418 0.000) 1.418 4.863 ( 0.000 -1.468 0.000) 1.468 4.882 ( 0.000 -0.293 0.000) 0.293 4.892 ( 0.000 -0.391 0.000) 0.391 4.923 ( 0.000 0.628 0.000) 0.628 4.933 ( 0.000 -1.846 0.000) 1.846 4.943 ( 0.000 -1.085 0.000) 1.085 4.990 ( 0.000 -1.232 0.000) 1.232 4.991 ( 0.000 0.946 0.000) 0.946 5.000 ( 0.000 1.004 0.000) 1.004 5.052 ( 0.000 2.364 0.000) 2.364 5.065 ( 0.000 2.732 0.000) 2.732 5.071 ( 0.000 -1.407 0.000) 1.407 5.103 ( 0.000 -0.142 0.000) 0.142 5.143 ( 0.000 -1.245 0.000) 1.245 5.152 ( 0.000 -2.023 0.000) 2.023 5.184 ( 0.000 -2.561 0.000) 2.561 5.197 ( 0.000 1.126 0.000) 1.126 5.250 ( 0.000 0.528 0.000) 0.528 5.319 ( 0.000 -1.748 0.000) 1.748 5.338 ( 0.000 -1.077 0.000) 1.077 5.383 ( 0.000 -2.408 0.000) 2.408 5.428 ( 0.000 -1.639 0.000) 1.639 ======================= Grid point 4 (4/20) ======================= q-point: ( 0.33 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-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 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 11.877 5.127 2.134) 13.111 0.407 ( 9.905 8.279 0.510) 12.920 0.599 ( 3.318 -0.442 -0.533) 3.390 0.637 ( -5.666 4.318 -0.299) 7.130 0.657 ( -9.063 2.442 -0.898) 9.430 0.686 ( 1.226 5.372 0.268) 5.517 0.721 ( 4.118 3.199 0.711) 5.263 0.777 ( -3.995 0.940 1.733) 4.455 0.806 ( -2.968 -0.931 1.365) 3.397 0.839 ( 2.903 0.910 -3.400) 4.562 0.896 ( -0.237 -1.532 -0.668) 1.688 0.978 ( 3.940 -0.321 -0.772) 4.028 0.994 ( 0.124 1.566 1.403) 2.106 1.046 ( -2.905 0.795 -1.194) 3.240 1.069 ( 3.181 -0.869 1.843) 3.778 1.080 ( 6.419 -3.288 -1.834) 7.442 1.115 ( -0.687 -0.153 -3.214) 3.290 1.163 ( 2.331 -0.338 2.539) 3.463 1.182 ( -1.971 -2.646 -0.876) 3.414 1.212 ( 1.940 0.254 -1.330) 2.366 1.230 ( 0.991 -4.785 -1.667) 5.163 1.257 ( 1.497 -1.016 1.165) 2.152 1.267 ( 1.074 -0.169 0.997) 1.475 1.291 ( -1.309 -0.668 1.937) 2.431 1.318 ( 1.766 -2.527 2.083) 3.721 1.341 ( 1.941 -0.795 -0.021) 2.098 1.359 ( 0.917 -0.707 0.528) 1.272 1.366 ( -0.379 1.914 -0.162) 1.958 1.414 ( -3.170 1.224 0.006) 3.398 1.450 ( -1.935 -1.188 -0.332) 2.295 1.469 ( -2.038 -2.731 -0.198) 3.413 1.482 ( -4.303 -0.403 0.389) 4.339 1.512 ( -2.322 -0.728 0.014) 2.434 1.531 ( -1.530 -1.776 0.389) 2.376 1.583 ( -1.640 -0.047 -0.771) 1.813 1.591 ( -1.922 -2.619 -0.957) 3.387 1.601 ( 0.510 0.336 1.068) 1.230 1.646 ( 0.551 -2.720 -0.551) 2.830 1.656 ( 1.506 0.168 1.032) 1.833 1.726 ( 0.754 -1.169 0.032) 1.392 1.736 ( -0.900 1.151 -0.553) 1.562 1.758 ( 0.360 0.450 -0.711) 0.915 1.772 ( -1.230 0.419 0.430) 1.368 1.786 ( 0.658 0.856 -0.415) 1.156 1.827 ( -0.401 1.828 -0.049) 1.872 1.833 ( -1.223 -2.697 -0.801) 3.068 1.839 ( -0.747 0.212 0.928) 1.210 1.865 ( -0.910 -0.051 -1.992) 2.191 1.914 ( -0.222 -0.438 -0.293) 0.572 1.955 ( 0.685 -3.794 0.772) 3.932 1.965 ( 2.609 2.183 -1.302) 3.643 1.999 ( 1.143 2.103 2.808) 3.690 2.038 ( -1.165 2.186 -0.171) 2.483 2.042 ( 0.427 -2.012 -0.344) 2.085 2.068 ( -2.162 0.477 -0.650) 2.307 2.094 ( -0.015 -1.263 -0.183) 1.277 2.184 ( -0.969 -0.369 0.314) 1.083 2.237 ( -1.923 -0.941 -0.050) 2.142 2.260 ( 0.001 0.357 2.422) 2.448 2.283 ( -0.721 0.970 -0.756) 1.425 2.319 ( -0.583 1.733 -1.237) 2.207 2.419 ( 0.361 -0.645 -0.782) 1.077 2.449 ( -0.716 0.392 2.071) 2.226 2.525 ( 0.269 -1.500 -0.552) 1.620 2.617 ( -0.492 -0.207 0.643) 0.836 2.688 ( -3.379 2.767 -0.698) 4.423 2.710 ( -0.224 3.426 -0.036) 3.433 2.746 ( -1.047 0.392 0.100) 1.123 2.829 ( 0.117 1.183 3.045) 3.269 2.853 ( -1.453 -0.777 -0.258) 1.667 2.898 ( -2.042 2.933 -0.595) 3.623 2.916 ( 0.607 0.526 -0.045) 0.804 2.947 ( -0.509 1.345 -1.056) 1.784 2.955 ( 2.700 0.885 1.557) 3.240 2.984 ( -0.792 0.997 -0.579) 1.399 3.082 ( 2.357 -1.465 -1.928) 3.379 3.105 ( -0.264 -0.201 -1.145) 1.192 3.125 ( -0.614 0.664 1.270) 1.559 3.157 ( 1.434 -1.343 -0.098) 1.967 3.192 ( -0.305 -0.110 0.907) 0.963 3.220 ( 5.103 -2.090 -1.560) 5.731 3.222 ( 2.369 0.034 1.491) 2.799 3.247 ( -0.026 -1.211 1.255) 1.744 3.288 ( 0.046 -1.894 -0.561) 1.976 3.323 ( -0.533 -2.660 1.082) 2.921 3.352 ( 1.649 -1.963 -0.701) 2.657 3.384 ( 1.632 -0.944 -0.950) 2.112 3.413 ( -0.443 0.356 0.344) 0.664 3.424 ( -1.467 -1.316 -0.509) 2.036 3.472 ( 0.819 -0.998 -1.911) 2.306 3.486 ( -2.839 -1.634 -0.643) 3.338 3.507 ( 4.319 -2.209 -0.968) 4.946 3.544 ( -1.603 -0.965 0.782) 2.028 3.572 ( 1.306 -2.194 -1.209) 2.825 3.600 ( 0.060 -1.294 1.059) 1.673 3.665 ( -4.255 -0.326 1.088) 4.404 3.700 ( 0.921 0.596 -0.237) 1.123 3.703 ( 0.410 -0.941 -0.146) 1.037 3.710 ( -2.170 -0.171 0.601) 2.258 3.821 ( 1.246 -2.410 0.905) 2.859 3.830 ( -0.213 -1.586 1.778) 2.392 3.852 ( -0.592 -3.563 0.594) 3.661 3.861 ( -1.089 -1.121 -2.630) 3.060 3.887 ( 1.254 -0.026 -0.376) 1.309 3.922 ( 3.079 -0.449 -1.632) 3.514 3.941 ( 0.428 -0.229 -0.074) 0.491 3.954 ( 0.873 1.146 1.364) 1.984 3.981 ( 1.560 -0.065 0.414) 1.616 4.015 ( -0.556 0.284 -1.353) 1.490 4.048 ( -1.576 0.486 -1.425) 2.180 4.056 ( -2.626 1.564 3.588) 4.713 4.104 ( -0.132 1.808 -0.994) 2.067 4.187 ( 0.273 2.056 0.171) 2.081 4.209 ( -0.477 1.415 0.074) 1.495 4.228 ( -1.174 1.230 -0.755) 1.861 4.262 ( 1.734 -0.376 -0.347) 1.808 4.269 ( -0.359 0.518 -0.057) 0.633 4.283 ( 1.425 -0.429 0.565) 1.592 4.295 ( 0.447 -1.098 1.046) 1.581 4.318 ( 0.347 -0.577 -0.292) 0.734 4.323 ( -0.108 0.136 -0.344) 0.385 4.353 ( 0.557 -0.476 -0.127) 0.744 4.378 ( 1.109 -0.777 0.274) 1.382 4.399 ( 0.803 2.170 -0.654) 2.405 4.413 ( 0.359 -0.900 0.493) 1.087 4.426 ( -0.779 0.483 -0.614) 1.103 4.450 ( 0.558 0.714 0.762) 1.184 4.472 ( -1.717 1.279 -0.549) 2.210 4.492 ( 1.015 1.290 -0.103) 1.645 4.506 ( 0.736 0.951 1.195) 1.695 4.533 ( -0.428 1.962 -1.109) 2.294 4.572 ( 0.303 0.643 -0.306) 0.774 4.587 ( -1.297 -0.453 -1.009) 1.705 4.602 ( 0.743 -1.382 0.824) 1.773 4.635 ( 0.533 1.047 -0.282) 1.209 4.649 ( 0.211 0.387 0.169) 0.472 4.664 ( -1.542 -1.367 -0.207) 2.071 4.695 ( -0.265 0.874 0.274) 0.953 4.699 ( 0.279 2.440 0.913) 2.620 4.738 ( 0.097 -0.385 0.057) 0.401 4.741 ( 0.218 -0.433 -1.187) 1.282 4.764 ( -0.049 0.379 -0.167) 0.417 4.771 ( -0.529 0.659 0.246) 0.881 4.793 ( -0.372 -1.103 -0.586) 1.303 4.809 ( 0.773 1.189 -0.756) 1.607 4.839 ( 0.549 -1.248 0.429) 1.430 4.871 ( -0.860 0.033 0.034) 0.861 4.877 ( 0.811 -2.333 0.260) 2.484 4.885 ( 0.581 -2.323 1.223) 2.689 4.926 ( -0.495 -0.735 0.248) 0.920 4.940 ( 1.076 0.467 -0.920) 1.491 4.958 ( 0.698 -1.140 0.096) 1.340 4.981 ( -0.733 -1.377 0.356) 1.600 5.002 ( 0.506 0.036 -0.428) 0.663 5.014 ( 0.862 0.007 1.281) 1.544 5.056 ( -0.201 0.636 0.025) 0.667 5.065 ( 0.418 1.182 -0.575) 1.380 5.091 ( 0.922 0.138 0.964) 1.341 5.115 ( 1.365 0.039 0.341) 1.407 5.129 ( -0.960 -0.675 -0.552) 1.297 5.146 ( -0.243 -0.418 0.171) 0.513 5.172 ( -0.889 -0.825 1.088) 1.629 5.191 ( -0.406 0.642 -0.043) 0.761 5.221 ( -1.769 0.394 -1.149) 2.146 5.317 ( -0.565 -0.235 0.134) 0.627 5.327 ( 0.259 -1.312 0.252) 1.361 5.373 ( -0.545 -2.082 -0.321) 2.176 5.426 ( -0.024 -1.829 -0.071) 1.831 ======================= Grid point 6 (5/20) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-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 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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 0.000 10.399 0.000) 10.399 0.442 ( 0.000 9.357 0.000) 9.357 0.517 ( 0.000 -0.662 0.000) 0.662 0.690 ( 0.000 0.175 0.000) 0.175 0.754 ( 0.000 -3.781 0.000) 3.781 0.795 ( 0.000 3.679 0.000) 3.679 0.806 ( 0.000 5.798 0.000) 5.798 0.876 ( 0.000 2.839 0.000) 2.839 0.877 ( 0.000 -0.789 0.000) 0.789 0.925 ( 0.000 0.414 0.000) 0.414 0.932 ( 0.000 2.719 0.000) 2.719 0.960 ( 0.000 2.529 0.000) 2.529 0.965 ( 0.000 3.457 0.000) 3.457 1.006 ( 0.000 5.473 0.000) 5.473 1.032 ( 0.000 1.327 0.000) 1.327 1.033 ( 0.000 2.695 0.000) 2.695 1.058 ( 0.000 -3.052 0.000) 3.052 1.085 ( 0.000 0.189 0.000) 0.189 1.107 ( 0.000 0.082 0.000) 0.082 1.176 ( 0.000 -1.636 0.000) 1.636 1.201 ( 0.000 -4.798 0.000) 4.798 1.243 ( 0.000 0.214 0.000) 0.214 1.252 ( 0.000 -3.812 0.000) 3.812 1.263 ( 0.000 0.421 0.000) 0.421 1.289 ( 0.000 -0.664 0.000) 0.664 1.326 ( 0.000 -1.229 0.000) 1.229 1.346 ( 0.000 3.030 0.000) 3.030 1.380 ( 0.000 -0.897 0.000) 0.897 1.404 ( 0.000 -5.828 0.000) 5.828 1.442 ( 0.000 -0.580 0.000) 0.580 1.447 ( 0.000 1.652 0.000) 1.652 1.480 ( 0.000 -4.455 0.000) 4.455 1.487 ( 0.000 -4.252 0.000) 4.252 1.530 ( 0.000 2.359 0.000) 2.359 1.552 ( 0.000 -3.228 0.000) 3.228 1.586 ( 0.000 -3.606 0.000) 3.606 1.593 ( 0.000 0.791 0.000) 0.791 1.617 ( 0.000 -1.273 0.000) 1.273 1.640 ( 0.000 -0.741 0.000) 0.741 1.712 ( 0.000 -1.335 0.000) 1.335 1.736 ( 0.000 -5.190 0.000) 5.190 1.751 ( 0.000 -2.139 0.000) 2.139 1.751 ( 0.000 -0.311 0.000) 0.311 1.784 ( 0.000 -1.298 0.000) 1.298 1.825 ( 0.000 -1.766 0.000) 1.766 1.838 ( 0.000 1.602 0.000) 1.602 1.865 ( 0.000 0.348 0.000) 0.348 1.889 ( 0.000 2.205 0.000) 2.205 1.893 ( 0.000 -1.953 0.000) 1.953 1.906 ( 0.000 -0.444 0.000) 0.444 1.978 ( 0.000 -0.196 0.000) 0.196 1.992 ( 0.000 -0.774 0.000) 0.774 2.032 ( 0.000 1.622 0.000) 1.622 2.048 ( 0.000 -2.387 0.000) 2.387 2.106 ( 0.000 2.990 0.000) 2.990 2.148 ( 0.000 3.307 0.000) 3.307 2.198 ( 0.000 -0.509 0.000) 0.509 2.215 ( 0.000 -1.884 0.000) 1.884 2.287 ( 0.000 0.349 0.000) 0.349 2.331 ( 0.000 2.383 0.000) 2.383 2.344 ( 0.000 -0.188 0.000) 0.188 2.432 ( 0.000 -1.569 0.000) 1.569 2.441 ( 0.000 0.310 0.000) 0.310 2.493 ( 0.000 -1.140 0.000) 1.140 2.673 ( 0.000 3.047 0.000) 3.047 2.753 ( 0.000 -0.704 0.000) 0.704 2.796 ( 0.000 1.884 0.000) 1.884 2.809 ( 0.000 1.855 0.000) 1.855 2.818 ( 0.000 0.034 0.000) 0.034 2.879 ( 0.000 0.260 0.000) 0.260 2.913 ( 0.000 0.455 0.000) 0.455 2.915 ( 0.000 1.930 0.000) 1.930 2.937 ( 0.000 -2.941 0.000) 2.941 2.962 ( 0.000 2.763 0.000) 2.763 2.996 ( 0.000 0.145 0.000) 0.145 3.050 ( 0.000 3.578 0.000) 3.578 3.082 ( 0.000 -0.785 0.000) 0.785 3.114 ( 0.000 0.270 0.000) 0.270 3.166 ( 0.000 2.242 0.000) 2.242 3.185 ( 0.000 1.608 0.000) 1.608 3.196 ( 0.000 -0.433 0.000) 0.433 3.219 ( 0.000 0.240 0.000) 0.240 3.234 ( 0.000 -0.781 0.000) 0.781 3.241 ( 0.000 -2.802 0.000) 2.802 3.264 ( 0.000 -2.327 0.000) 2.327 3.307 ( 0.000 -0.955 0.000) 0.955 3.327 ( 0.000 2.088 0.000) 2.088 3.329 ( 0.000 -5.079 0.000) 5.079 3.401 ( 0.000 -5.118 0.000) 5.118 3.434 ( 0.000 0.899 0.000) 0.899 3.438 ( 0.000 -2.824 0.000) 2.824 3.509 ( 0.000 -1.804 0.000) 1.804 3.521 ( 0.000 -3.690 0.000) 3.690 3.548 ( 0.000 1.428 0.000) 1.428 3.567 ( 0.000 -2.610 0.000) 2.610 3.631 ( 0.000 -2.526 0.000) 2.526 3.661 ( 0.000 -3.512 0.000) 3.512 3.696 ( 0.000 -0.333 0.000) 0.333 3.708 ( 0.000 -2.921 0.000) 2.921 3.742 ( 0.000 -4.875 0.000) 4.875 3.812 ( 0.000 0.046 0.000) 0.046 3.835 ( 0.000 1.414 0.000) 1.414 3.859 ( 0.000 -0.400 0.000) 0.400 3.878 ( 0.000 -1.205 0.000) 1.205 3.892 ( 0.000 -0.009 0.000) 0.009 3.931 ( 0.000 -0.648 0.000) 0.648 3.932 ( 0.000 -0.748 0.000) 0.748 3.959 ( 0.000 0.901 0.000) 0.901 4.059 ( 0.000 1.761 0.000) 1.761 4.081 ( 0.000 1.233 0.000) 1.233 4.122 ( 0.000 0.837 0.000) 0.837 4.135 ( 0.000 0.093 0.000) 0.093 4.204 ( 0.000 0.963 0.000) 0.963 4.217 ( 0.000 -0.363 0.000) 0.363 4.220 ( 0.000 -0.686 0.000) 0.686 4.261 ( 0.000 0.090 0.000) 0.090 4.263 ( 0.000 1.001 0.000) 1.001 4.271 ( 0.000 0.587 0.000) 0.587 4.278 ( 0.000 -1.039 0.000) 1.039 4.301 ( 0.000 -1.053 0.000) 1.053 4.302 ( 0.000 -0.393 0.000) 0.393 4.345 ( 0.000 -0.482 0.000) 0.482 4.363 ( 0.000 1.538 0.000) 1.538 4.388 ( 0.000 -0.134 0.000) 0.134 4.446 ( 0.000 2.619 0.000) 2.619 4.450 ( 0.000 1.774 0.000) 1.774 4.473 ( 0.000 0.103 0.000) 0.103 4.486 ( 0.000 0.775 0.000) 0.775 4.507 ( 0.000 -1.188 0.000) 1.188 4.527 ( 0.000 0.179 0.000) 0.179 4.555 ( 0.000 1.500 0.000) 1.500 4.569 ( 0.000 3.324 0.000) 3.324 4.625 ( 0.000 1.412 0.000) 1.412 4.630 ( 0.000 -0.067 0.000) 0.067 4.643 ( 0.000 -0.901 0.000) 0.901 4.646 ( 0.000 0.700 0.000) 0.700 4.673 ( 0.000 0.488 0.000) 0.488 4.692 ( 0.000 0.584 0.000) 0.584 4.696 ( 0.000 -1.098 0.000) 1.098 4.717 ( 0.000 -0.267 0.000) 0.267 4.759 ( 0.000 0.340 0.000) 0.340 4.763 ( 0.000 1.688 0.000) 1.688 4.795 ( 0.000 1.694 0.000) 1.694 4.808 ( 0.000 0.386 0.000) 0.386 4.822 ( 0.000 0.362 0.000) 0.362 4.830 ( 0.000 0.819 0.000) 0.819 4.844 ( 0.000 0.154 0.000) 0.154 4.880 ( 0.000 -0.413 0.000) 0.413 4.885 ( 0.000 0.816 0.000) 0.816 4.898 ( 0.000 -1.535 0.000) 1.535 4.931 ( 0.000 -0.325 0.000) 0.325 4.935 ( 0.000 0.233 0.000) 0.233 4.961 ( 0.000 -1.459 0.000) 1.459 5.015 ( 0.000 0.648 0.000) 0.648 5.015 ( 0.000 1.246 0.000) 1.246 5.030 ( 0.000 -2.742 0.000) 2.742 5.092 ( 0.000 0.695 0.000) 0.695 5.096 ( 0.000 -0.642 0.000) 0.642 5.107 ( 0.000 0.598 0.000) 0.598 5.117 ( 0.000 -1.242 0.000) 1.242 5.129 ( 0.000 0.239 0.000) 0.239 5.155 ( 0.000 1.334 0.000) 1.334 5.222 ( 0.000 1.480 0.000) 1.480 5.261 ( 0.000 0.817 0.000) 0.817 5.276 ( 0.000 -2.633 0.000) 2.633 5.310 ( 0.000 -1.900 0.000) 1.900 5.333 ( 0.000 -2.508 0.000) 2.508 5.382 ( 0.000 -2.879 0.000) 2.879 ======================= Grid point 7 (6/20) ======================= q-point: ( 0.33 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-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 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 7.782 7.337 0.218) 10.698 0.549 ( 5.713 2.243 0.896) 6.203 0.614 ( 7.013 5.475 0.942) 8.947 0.694 ( -3.072 0.842 2.576) 4.097 0.732 ( -2.791 3.169 -1.443) 4.462 0.743 ( -7.039 4.991 -1.440) 8.749 0.804 ( -0.077 2.685 -0.886) 2.829 0.832 ( -1.090 3.204 -0.268) 3.395 0.845 ( -1.093 3.273 0.829) 3.549 0.874 ( -0.815 2.277 -0.468) 2.463 0.886 ( 0.532 1.491 -1.330) 2.068 0.969 ( 2.478 -0.549 1.653) 3.029 0.996 ( 2.279 0.821 -1.988) 3.134 1.011 ( -2.045 -2.177 -0.443) 3.020 1.048 ( -0.861 -1.115 -0.142) 1.415 1.063 ( 1.523 -2.155 1.279) 2.933 1.075 ( -1.815 -2.267 -0.536) 2.953 1.119 ( 1.860 -0.985 0.102) 2.107 1.150 ( 0.463 -1.502 -1.305) 2.043 1.167 ( 2.195 -1.327 -0.189) 2.572 1.208 ( 2.399 -2.591 -0.820) 3.625 1.234 ( -0.286 -0.756 1.032) 1.311 1.255 ( 0.163 -3.217 1.008) 3.375 1.286 ( 2.466 2.225 0.901) 3.442 1.309 ( -0.195 -0.512 1.985) 2.059 1.336 ( 0.733 -0.391 -2.385) 2.526 1.366 ( -1.571 1.481 0.570) 2.233 1.371 ( 0.672 -0.167 -0.932) 1.162 1.395 ( 1.037 0.208 1.068) 1.503 1.418 ( -3.328 -2.220 0.799) 4.079 1.448 ( -1.353 -0.850 -1.118) 1.950 1.481 ( 1.700 0.568 1.023) 2.063 1.491 ( 0.011 -1.628 -1.025) 1.924 1.515 ( 0.549 2.164 -0.707) 2.342 1.557 ( -1.303 -1.670 0.242) 2.132 1.580 ( 0.364 -0.786 -0.200) 0.888 1.592 ( 1.170 -1.238 0.027) 1.704 1.624 ( -1.103 -0.408 1.371) 1.806 1.649 ( 0.623 -0.664 1.475) 1.733 1.676 ( -0.939 -3.683 -1.069) 3.948 1.698 ( -1.642 -3.561 -0.636) 3.973 1.744 ( 0.225 -1.619 -0.407) 1.684 1.771 ( 0.495 -1.355 2.341) 2.750 1.781 ( -3.028 -1.905 -0.721) 3.650 1.821 ( 0.794 -1.014 -0.008) 1.288 1.842 ( -0.554 -0.676 0.741) 1.146 1.849 ( 1.362 1.375 -0.082) 1.937 1.873 ( -2.805 1.096 0.175) 3.016 1.884 ( -0.372 1.022 -2.619) 2.836 1.914 ( 1.066 0.401 -0.570) 1.274 1.989 ( 0.675 -2.462 0.434) 2.590 2.005 ( 1.361 -0.951 -0.194) 1.672 2.024 ( -0.839 -0.055 -0.268) 0.882 2.051 ( 0.070 -2.887 0.019) 2.888 2.080 ( -1.354 2.804 1.132) 3.313 2.112 ( -2.108 2.039 -1.240) 3.185 2.174 ( -1.048 1.091 -0.213) 1.527 2.212 ( -0.833 -0.662 -0.642) 1.243 2.283 ( -0.032 0.788 2.265) 2.398 2.311 ( -0.641 1.813 1.358) 2.355 2.341 ( -0.444 0.780 -1.687) 1.911 2.394 ( -1.168 -1.414 -0.805) 2.003 2.461 ( 0.434 0.090 1.083) 1.171 2.487 ( -0.316 -2.103 -0.461) 2.176 2.633 ( -2.313 2.018 0.601) 3.128 2.736 ( -1.608 1.917 0.947) 2.675 2.766 ( 1.038 1.770 1.524) 2.556 2.778 ( -1.722 2.422 -2.372) 3.803 2.840 ( -0.015 -0.094 -0.234) 0.252 2.858 ( 0.779 1.340 2.787) 3.189 2.916 ( 0.838 -1.679 -0.336) 1.906 2.933 ( 0.454 -1.204 0.159) 1.296 2.956 ( -2.467 2.089 -2.872) 4.325 2.979 ( 0.715 0.948 0.371) 1.244 2.990 ( 0.697 0.767 -0.357) 1.096 3.068 ( 1.741 0.093 -1.690) 2.428 3.110 ( 1.390 -1.418 0.143) 1.991 3.123 ( 0.012 0.065 -0.003) 0.066 3.156 ( -1.724 0.457 -0.369) 1.821 3.180 ( -1.378 -0.973 1.669) 2.373 3.192 ( 0.501 0.787 -0.350) 0.997 3.221 ( 0.790 -0.874 1.478) 1.890 3.231 ( 0.627 0.517 0.909) 1.220 3.254 ( -0.664 -1.497 0.119) 1.642 3.295 ( 2.538 0.381 -1.982) 3.243 3.319 ( 1.835 -1.143 0.068) 2.163 3.362 ( 0.164 -0.888 1.097) 1.421 3.386 ( 4.222 -1.251 -0.577) 4.441 3.410 ( 0.562 -1.612 1.528) 2.291 3.427 ( -0.661 -2.237 -2.741) 3.599 3.468 ( 0.789 -2.852 -1.209) 3.197 3.478 ( 1.837 -0.194 -1.000) 2.101 3.505 ( -1.485 -2.348 2.172) 3.527 3.546 ( -0.198 -0.675 -0.130) 0.715 3.570 ( 0.576 -1.893 0.666) 2.088 3.625 ( -2.571 -3.302 0.632) 4.233 3.652 ( 0.899 -2.427 0.168) 2.593 3.707 ( -1.860 -0.197 -0.642) 1.978 3.731 ( -0.728 0.079 -0.321) 0.799 3.745 ( 1.661 -2.825 -0.147) 3.280 3.758 ( -0.154 -4.410 0.524) 4.444 3.804 ( -2.007 -2.096 0.626) 2.968 3.866 ( -1.561 0.543 -0.638) 1.772 3.895 ( 0.587 0.570 -0.431) 0.924 3.906 ( 2.859 -0.967 -1.154) 3.231 3.928 ( 0.256 -1.501 0.778) 1.710 3.967 ( 0.642 0.162 0.700) 0.963 3.970 ( 1.477 -0.823 0.790) 1.865 4.029 ( -2.499 1.176 -1.706) 3.246 4.057 ( -1.658 0.369 -1.061) 2.003 4.084 ( -1.494 1.130 2.134) 2.839 4.122 ( -0.010 0.066 -0.310) 0.317 4.210 ( 0.192 0.024 0.005) 0.193 4.229 ( 0.813 0.507 0.710) 1.193 4.247 ( -0.628 0.467 -0.845) 1.152 4.257 ( 0.122 -1.241 0.517) 1.350 4.274 ( 1.585 1.054 -0.202) 1.914 4.277 ( 1.035 0.345 -0.779) 1.340 4.290 ( 1.072 -0.278 0.557) 1.240 4.319 ( 0.391 0.884 -0.191) 0.986 4.326 ( -1.072 -0.218 -0.920) 1.430 4.333 ( -0.513 0.221 0.453) 0.720 4.364 ( 2.310 -0.238 0.740) 2.437 4.412 ( 1.737 0.593 0.119) 1.840 4.437 ( -2.091 0.273 -0.812) 2.260 4.447 ( -0.674 1.981 0.108) 2.095 4.463 ( 1.430 1.152 0.080) 1.838 4.497 ( -0.619 1.054 0.308) 1.261 4.514 ( 1.415 1.128 0.843) 1.996 4.539 ( 0.270 1.437 0.361) 1.506 4.557 ( 0.789 -0.102 -1.174) 1.418 4.582 ( -2.002 0.228 -0.165) 2.022 4.594 ( 0.409 1.272 0.710) 1.514 4.620 ( 0.093 2.555 0.443) 2.595 4.633 ( -1.365 -1.153 -1.298) 2.208 4.645 ( -0.648 -0.066 -0.578) 0.871 4.656 ( 0.603 0.450 0.183) 0.774 4.699 ( -0.821 -1.516 -0.020) 1.724 4.714 ( 0.572 -0.802 0.620) 1.164 4.724 ( 0.649 0.346 0.417) 0.846 4.760 ( -0.622 0.946 -0.230) 1.155 4.766 ( 0.766 0.376 -0.237) 0.885 4.783 ( -1.010 0.613 -0.728) 1.388 4.793 ( -0.620 1.590 -0.114) 1.711 4.821 ( -0.473 -0.272 -0.116) 0.557 4.836 ( 0.817 -0.086 1.373) 1.600 4.839 ( 0.022 0.528 0.057) 0.532 4.867 ( -0.289 0.090 -0.218) 0.373 4.873 ( -0.722 0.041 -0.217) 0.755 4.918 ( 0.896 -0.438 0.351) 1.057 4.938 ( 0.652 -0.728 0.684) 1.193 4.953 ( -0.132 -0.699 -0.276) 0.763 4.955 ( 0.412 -0.311 -0.329) 0.612 5.009 ( -0.301 0.398 -0.586) 0.770 5.017 ( 0.038 0.230 0.421) 0.481 5.036 ( 0.248 -1.775 0.092) 1.794 5.081 ( -0.723 -0.391 -0.122) 0.831 5.097 ( 0.004 0.257 0.242) 0.353 5.108 ( 0.410 -0.702 0.295) 0.865 5.116 ( 0.058 -0.575 -0.770) 0.963 5.154 ( 0.081 1.938 0.131) 1.944 5.167 ( 2.218 0.800 1.524) 2.808 5.207 ( -0.990 1.095 -0.851) 1.704 5.236 ( -1.679 1.116 -0.546) 2.089 5.288 ( 0.653 -2.121 0.371) 2.250 5.305 ( -0.099 -1.360 0.263) 1.389 5.323 ( -0.714 -2.714 -0.449) 2.842 5.379 ( -0.138 -2.888 -0.072) 2.892 ======================= Grid point 9 (7/20) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-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 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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 0.000 3.348 0.000) 3.348 0.561 ( 0.000 5.155 0.000) 5.155 0.580 ( 0.000 4.602 0.000) 4.602 0.668 ( 0.000 -4.527 0.000) 4.527 0.728 ( 0.000 4.517 0.000) 4.517 0.815 ( 0.000 -2.317 0.000) 2.317 0.860 ( 0.000 2.475 0.000) 2.475 0.880 ( 0.000 0.591 0.000) 0.591 0.901 ( 0.000 -2.996 0.000) 2.996 0.915 ( 0.000 -2.155 0.000) 2.155 0.970 ( 0.000 1.803 0.000) 1.803 0.992 ( 0.000 1.650 0.000) 1.650 1.011 ( 0.000 -1.503 0.000) 1.503 1.028 ( 0.000 -1.477 0.000) 1.477 1.047 ( 0.000 1.124 0.000) 1.124 1.050 ( 0.000 3.246 0.000) 3.246 1.099 ( 0.000 2.183 0.000) 2.183 1.118 ( 0.000 0.385 0.000) 0.385 1.128 ( 0.000 1.986 0.000) 1.986 1.141 ( 0.000 1.822 0.000) 1.822 1.188 ( 0.000 -0.769 0.000) 0.769 1.189 ( 0.000 2.282 0.000) 2.282 1.250 ( 0.000 -3.045 0.000) 3.045 1.251 ( 0.000 -1.802 0.000) 1.802 1.290 ( 0.000 -0.561 0.000) 0.561 1.294 ( 0.000 1.022 0.000) 1.022 1.338 ( 0.000 0.393 0.000) 0.393 1.374 ( 0.000 -2.085 0.000) 2.085 1.405 ( 0.000 2.668 0.000) 2.668 1.428 ( 0.000 -0.343 0.000) 0.343 1.437 ( 0.000 -0.400 0.000) 0.400 1.450 ( 0.000 1.298 0.000) 1.298 1.493 ( 0.000 -3.240 0.000) 3.240 1.501 ( 0.000 0.273 0.000) 0.273 1.522 ( 0.000 -1.400 0.000) 1.400 1.553 ( 0.000 -2.303 0.000) 2.303 1.567 ( 0.000 -2.023 0.000) 2.023 1.592 ( 0.000 -3.387 0.000) 3.387 1.627 ( 0.000 -0.146 0.000) 0.146 1.645 ( 0.000 3.190 0.000) 3.190 1.700 ( 0.000 -2.051 0.000) 2.051 1.724 ( 0.000 0.348 0.000) 0.348 1.750 ( 0.000 -0.927 0.000) 0.927 1.754 ( 0.000 -1.707 0.000) 1.707 1.779 ( 0.000 0.661 0.000) 0.661 1.838 ( 0.000 -3.466 0.000) 3.466 1.873 ( 0.000 1.232 0.000) 1.232 1.883 ( 0.000 -0.820 0.000) 0.820 1.910 ( 0.000 2.539 0.000) 2.539 1.929 ( 0.000 1.733 0.000) 1.733 1.952 ( 0.000 -2.199 0.000) 2.199 1.986 ( 0.000 -3.444 0.000) 3.444 2.018 ( 0.000 3.471 0.000) 3.471 2.057 ( 0.000 0.864 0.000) 0.864 2.119 ( 0.000 -2.364 0.000) 2.364 2.120 ( 0.000 -2.332 0.000) 2.332 2.231 ( 0.000 3.333 0.000) 3.333 2.263 ( 0.000 3.785 0.000) 3.785 2.280 ( 0.000 -1.486 0.000) 1.486 2.332 ( 0.000 -2.918 0.000) 2.918 2.361 ( 0.000 2.277 0.000) 2.277 2.399 ( 0.000 -1.310 0.000) 1.310 2.453 ( 0.000 0.821 0.000) 0.821 2.471 ( 0.000 -1.130 0.000) 1.130 2.725 ( 0.000 1.968 0.000) 1.968 2.744 ( 0.000 -0.379 0.000) 0.379 2.815 ( 0.000 0.920 0.000) 0.920 2.824 ( 0.000 0.664 0.000) 0.664 2.843 ( 0.000 -0.071 0.000) 0.071 2.848 ( 0.000 -2.130 0.000) 2.130 2.898 ( 0.000 0.233 0.000) 0.233 2.920 ( 0.000 -0.773 0.000) 0.773 2.962 ( 0.000 2.717 0.000) 2.717 3.001 ( 0.000 -0.250 0.000) 0.250 3.029 ( 0.000 3.190 0.000) 3.190 3.076 ( 0.000 -0.005 0.000) 0.005 3.109 ( 0.000 2.150 0.000) 2.150 3.122 ( 0.000 0.731 0.000) 0.731 3.145 ( 0.000 -2.192 0.000) 2.192 3.175 ( 0.000 -1.717 0.000) 1.717 3.191 ( 0.000 -1.244 0.000) 1.244 3.208 ( 0.000 -2.486 0.000) 2.486 3.225 ( 0.000 1.909 0.000) 1.909 3.242 ( 0.000 -0.209 0.000) 0.209 3.253 ( 0.000 2.171 0.000) 2.171 3.273 ( 0.000 -0.890 0.000) 0.890 3.309 ( 0.000 -2.547 0.000) 2.547 3.316 ( 0.000 0.090 0.000) 0.090 3.390 ( 0.000 -0.710 0.000) 0.710 3.393 ( 0.000 4.265 0.000) 4.265 3.435 ( 0.000 -3.621 0.000) 3.621 3.468 ( 0.000 -2.600 0.000) 2.600 3.486 ( 0.000 2.860 0.000) 2.860 3.510 ( 0.000 -2.188 0.000) 2.188 3.547 ( 0.000 -2.302 0.000) 2.302 3.590 ( 0.000 -4.356 0.000) 4.356 3.599 ( 0.000 1.271 0.000) 1.271 3.643 ( 0.000 -3.493 0.000) 3.493 3.690 ( 0.000 0.311 0.000) 0.311 3.699 ( 0.000 -0.444 0.000) 0.444 3.818 ( 0.000 0.713 0.000) 0.713 3.839 ( 0.000 -1.261 0.000) 1.261 3.862 ( 0.000 0.935 0.000) 0.935 3.863 ( 0.000 -0.194 0.000) 0.194 3.883 ( 0.000 -0.278 0.000) 0.278 3.906 ( 0.000 -1.735 0.000) 1.735 3.939 ( 0.000 1.149 0.000) 1.149 3.959 ( 0.000 -0.756 0.000) 0.756 4.087 ( 0.000 1.031 0.000) 1.031 4.096 ( 0.000 0.110 0.000) 0.110 4.133 ( 0.000 0.506 0.000) 0.506 4.138 ( 0.000 0.089 0.000) 0.089 4.192 ( 0.000 -0.646 0.000) 0.646 4.199 ( 0.000 -1.154 0.000) 1.154 4.232 ( 0.000 0.943 0.000) 0.943 4.251 ( 0.000 -0.986 0.000) 0.986 4.268 ( 0.000 0.059 0.000) 0.059 4.271 ( 0.000 -0.224 0.000) 0.224 4.284 ( 0.000 0.497 0.000) 0.497 4.289 ( 0.000 -0.322 0.000) 0.322 4.308 ( 0.000 1.266 0.000) 1.266 4.333 ( 0.000 -1.016 0.000) 1.016 4.391 ( 0.000 1.078 0.000) 1.078 4.395 ( 0.000 0.525 0.000) 0.525 4.462 ( 0.000 -0.048 0.000) 0.048 4.467 ( 0.000 -0.312 0.000) 0.312 4.483 ( 0.000 0.684 0.000) 0.684 4.489 ( 0.000 -0.190 0.000) 0.190 4.509 ( 0.000 1.238 0.000) 1.238 4.525 ( 0.000 -0.407 0.000) 0.407 4.584 ( 0.000 1.596 0.000) 1.596 4.614 ( 0.000 0.580 0.000) 0.580 4.620 ( 0.000 -1.269 0.000) 1.269 4.625 ( 0.000 -0.234 0.000) 0.234 4.645 ( 0.000 0.356 0.000) 0.356 4.654 ( 0.000 0.405 0.000) 0.405 4.689 ( 0.000 0.552 0.000) 0.552 4.693 ( 0.000 -0.302 0.000) 0.302 4.696 ( 0.000 0.989 0.000) 0.989 4.711 ( 0.000 -0.300 0.000) 0.300 4.763 ( 0.000 0.291 0.000) 0.291 4.771 ( 0.000 -0.393 0.000) 0.393 4.814 ( 0.000 0.567 0.000) 0.567 4.822 ( 0.000 0.131 0.000) 0.131 4.829 ( 0.000 0.970 0.000) 0.970 4.839 ( 0.000 -0.059 0.000) 0.059 4.874 ( 0.000 1.886 0.000) 1.886 4.883 ( 0.000 0.178 0.000) 0.178 4.886 ( 0.000 0.769 0.000) 0.769 4.897 ( 0.000 -0.077 0.000) 0.077 4.920 ( 0.000 -1.024 0.000) 1.024 4.925 ( 0.000 -1.112 0.000) 1.112 4.948 ( 0.000 0.588 0.000) 0.588 4.978 ( 0.000 -2.366 0.000) 2.366 5.028 ( 0.000 0.679 0.000) 0.679 5.033 ( 0.000 0.390 0.000) 0.390 5.082 ( 0.000 -0.589 0.000) 0.589 5.082 ( 0.000 -0.802 0.000) 0.802 5.097 ( 0.000 -0.021 0.000) 0.021 5.103 ( 0.000 -0.493 0.000) 0.493 5.171 ( 0.000 2.701 0.000) 2.701 5.208 ( 0.000 3.129 0.000) 3.129 5.223 ( 0.000 -2.761 0.000) 2.761 5.254 ( 0.000 1.867 0.000) 1.867 5.264 ( 0.000 -2.713 0.000) 2.713 5.285 ( 0.000 1.708 0.000) 1.708 5.291 ( 0.000 -1.944 0.000) 1.944 5.327 ( 0.000 -2.677 0.000) 2.677 ======================= Grid point 10 (8/20) ======================= q-point: ( 0.33 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-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 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 3.786 4.901 -0.947) 6.265 0.621 ( 4.039 5.045 -1.249) 6.582 0.690 ( 4.843 0.635 0.782) 4.946 0.709 ( 1.895 1.700 0.655) 2.628 0.747 ( 3.803 -4.099 2.909) 6.303 0.778 ( -2.981 -0.121 2.051) 3.620 0.830 ( -4.585 1.451 -2.240) 5.306 0.837 ( -3.487 -1.891 -1.387) 4.202 0.903 ( -1.153 -0.033 -0.977) 1.511 0.913 ( -0.711 3.776 1.192) 4.023 0.943 ( 1.784 0.928 -0.927) 2.214 0.955 ( -0.137 -1.846 0.571) 1.937 0.992 ( -0.509 0.624 -1.263) 1.498 1.016 ( -0.129 1.526 -0.337) 1.568 1.038 ( 0.241 -0.239 -0.984) 1.041 1.045 ( -3.357 4.337 0.094) 5.486 1.093 ( -0.706 -2.457 0.839) 2.690 1.099 ( -1.270 -2.696 -0.314) 2.997 1.133 ( 0.360 3.954 0.888) 4.068 1.163 ( 0.273 1.451 -0.419) 1.534 1.200 ( 2.057 -0.634 -1.020) 2.382 1.206 ( 1.870 -0.937 -0.010) 2.092 1.235 ( -0.114 0.894 1.507) 1.756 1.271 ( 0.008 -2.496 1.666) 3.001 1.291 ( 0.490 0.184 -0.600) 0.796 1.309 ( 0.665 -1.449 -1.296) 2.055 1.375 ( 1.129 1.748 -0.736) 2.207 1.406 ( -0.569 0.715 0.273) 0.953 1.407 ( -0.591 -0.520 1.607) 1.789 1.420 ( -0.731 0.252 -0.429) 0.884 1.450 ( 1.479 1.060 -0.871) 2.017 1.468 ( 4.077 -0.715 0.777) 4.212 1.494 ( 0.177 1.558 -0.392) 1.616 1.521 ( 0.597 -1.617 0.133) 1.729 1.539 ( 1.212 -2.830 0.634) 3.143 1.546 ( -1.072 -0.648 -0.569) 1.376 1.565 ( -1.395 -0.856 -1.637) 2.315 1.588 ( 0.791 -3.142 0.193) 3.246 1.613 ( 0.215 0.549 -0.358) 0.689 1.649 ( 0.381 0.178 1.362) 1.426 1.679 ( -3.026 -0.361 0.027) 3.048 1.710 ( 1.359 -4.859 1.622) 5.300 1.732 ( 0.417 1.543 0.811) 1.793 1.758 ( -0.950 -0.450 0.031) 1.052 1.780 ( -0.680 -0.723 -0.657) 1.190 1.801 ( -3.360 -1.549 -0.850) 3.796 1.876 ( 0.056 1.489 1.064) 1.831 1.897 ( 1.302 0.242 1.512) 2.010 1.929 ( 0.307 0.158 -0.980) 1.039 1.945 ( 1.034 0.906 -0.481) 1.457 1.965 ( 0.983 -2.989 -1.575) 3.519 1.981 ( 0.326 -1.981 -0.501) 2.069 2.000 ( -0.991 4.666 0.981) 4.870 2.030 ( -1.563 1.466 -0.729) 2.264 2.086 ( -1.371 -2.509 0.717) 2.947 2.095 ( -1.672 -2.536 -0.628) 3.102 2.228 ( -0.712 2.747 -0.234) 2.848 2.259 ( 0.113 4.221 -0.366) 4.238 2.270 ( -1.158 -1.402 0.718) 1.955 2.325 ( 0.024 -2.080 -0.695) 2.193 2.355 ( 0.231 1.974 1.243) 2.344 2.384 ( -1.300 -0.430 -0.306) 1.403 2.449 ( -0.190 -0.417 0.375) 0.592 2.458 ( -0.785 -1.089 -0.213) 1.359 2.686 ( -2.799 3.101 0.123) 4.179 2.742 ( -0.980 -2.327 0.681) 2.615 2.774 ( -0.730 0.377 1.308) 1.544 2.787 ( -1.725 -1.132 -2.816) 3.491 2.842 ( 2.613 0.402 1.097) 2.862 2.861 ( 1.865 -1.806 1.967) 3.257 2.918 ( 1.008 2.907 -1.440) 3.397 2.937 ( -0.469 1.908 1.124) 2.263 2.967 ( -0.407 -0.196 -0.416) 0.614 2.997 ( -5.125 2.377 -3.011) 6.401 3.018 ( -0.160 -1.595 -1.980) 2.548 3.053 ( 0.506 -2.799 -0.436) 2.878 3.093 ( 1.269 1.764 2.013) 2.962 3.119 ( 0.905 -1.207 0.680) 1.655 3.145 ( -0.905 -0.067 -0.322) 0.963 3.167 ( -0.084 -0.004 1.383) 1.386 3.205 ( 0.456 0.246 0.481) 0.707 3.221 ( 0.567 -1.202 0.574) 1.448 3.240 ( 0.182 0.935 -0.925) 1.328 3.258 ( 0.159 0.913 -0.762) 1.200 3.306 ( 1.557 1.016 -0.632) 1.964 3.332 ( 4.444 1.805 -0.483) 4.821 3.336 ( 1.461 -1.830 1.965) 3.057 3.375 ( 3.534 0.083 0.358) 3.553 3.382 ( -1.270 -1.735 -1.239) 2.482 3.406 ( 2.250 -1.287 0.276) 2.606 3.434 ( -1.746 1.612 1.635) 2.884 3.455 ( 0.152 0.636 -2.008) 2.112 3.488 ( -0.878 -1.295 1.289) 2.027 3.517 ( -0.600 -3.436 0.386) 3.509 3.529 ( 1.416 -1.228 0.435) 1.924 3.548 ( 0.618 -3.030 -0.624) 3.154 3.636 ( 0.262 0.459 -0.029) 0.530 3.666 ( 0.368 -2.814 -0.326) 2.857 3.707 ( 0.711 -0.287 -0.047) 0.768 3.715 ( -0.014 -0.699 -0.324) 0.770 3.752 ( -2.988 0.900 0.394) 3.145 3.772 ( -2.846 -1.287 0.232) 3.132 3.869 ( 0.520 0.222 -0.520) 0.768 3.886 ( 1.666 -1.365 -0.598) 2.235 3.901 ( -0.697 0.324 -0.293) 0.822 3.908 ( 0.352 -0.318 0.180) 0.507 3.955 ( 0.452 -0.520 0.626) 0.931 3.957 ( 0.546 -0.681 -0.237) 0.904 4.049 ( -2.664 0.725 -0.999) 2.937 4.058 ( -2.308 -0.223 -0.850) 2.470 4.102 ( -0.878 0.825 1.472) 1.902 4.116 ( -0.296 -0.601 0.627) 0.918 4.209 ( 0.777 0.185 0.128) 0.809 4.220 ( 1.196 -0.854 0.674) 1.616 4.246 ( -0.180 -0.042 -0.340) 0.387 4.248 ( -0.414 -0.132 -0.282) 0.518 4.283 ( 0.585 0.483 0.058) 0.761 4.288 ( 0.007 0.087 0.949) 0.953 4.297 ( 0.668 0.567 -0.747) 1.151 4.307 ( 0.427 -0.680 -1.116) 1.375 4.331 ( 1.658 0.480 -0.425) 1.778 4.342 ( 2.381 -0.367 -0.462) 2.453 4.388 ( 0.012 1.867 1.012) 2.124 4.412 ( -0.019 -0.669 0.378) 0.769 4.454 ( 0.017 1.432 -1.064) 1.784 4.471 ( 0.455 0.166 0.016) 0.485 4.485 ( -0.437 1.195 0.471) 1.357 4.506 ( 0.622 -0.482 0.661) 1.028 4.530 ( 1.879 0.534 0.543) 2.027 4.540 ( 1.879 -0.718 -0.057) 2.012 4.570 ( -0.729 1.649 0.232) 1.818 4.591 ( -2.122 0.812 -0.381) 2.303 4.607 ( -1.199 -1.484 -0.329) 1.936 4.613 ( -0.966 -0.281 -0.730) 1.243 4.620 ( -1.567 -0.478 -0.477) 1.707 4.634 ( -0.112 -1.447 -0.190) 1.464 4.679 ( -0.171 1.292 0.311) 1.340 4.688 ( -0.924 0.143 0.499) 1.060 4.715 ( 1.154 0.641 0.031) 1.320 4.728 ( 0.691 -0.423 0.242) 0.846 4.768 ( -0.065 1.296 -0.073) 1.300 4.785 ( 0.554 0.500 0.333) 0.818 4.797 ( -1.098 0.594 -0.174) 1.260 4.803 ( -1.209 -0.475 -0.028) 1.299 4.833 ( 0.052 0.095 0.268) 0.289 4.837 ( 0.026 0.597 0.174) 0.622 4.861 ( 0.106 1.865 0.220) 1.881 4.877 ( -0.328 0.216 -0.986) 1.062 4.889 ( 0.450 1.384 -0.068) 1.457 4.899 ( -0.096 -0.892 -0.890) 1.264 4.923 ( 0.825 -1.023 1.860) 2.278 4.939 ( 0.329 -1.575 1.061) 1.928 4.945 ( -0.478 0.709 -1.026) 1.335 4.982 ( -0.053 -2.539 -0.080) 2.540 5.024 ( -0.109 0.561 -0.316) 0.653 5.029 ( -0.245 0.168 -0.167) 0.341 5.077 ( -0.011 0.471 0.103) 0.482 5.093 ( 0.325 -0.874 0.332) 0.990 5.102 ( 0.213 0.247 0.040) 0.328 5.108 ( 0.303 -0.336 -0.324) 0.557 5.189 ( 0.855 1.813 0.115) 2.008 5.207 ( 0.338 2.315 0.536) 2.400 5.225 ( 0.153 -0.327 -0.667) 0.759 5.244 ( -0.691 -0.107 0.479) 0.847 5.264 ( -0.385 -1.449 -0.094) 1.503 5.275 ( -0.059 0.274 0.277) 0.394 5.285 ( -0.608 -0.850 -0.647) 1.229 5.323 ( -0.196 -2.807 -0.052) 2.815 ======================= Grid point 21 (9/20) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-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 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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.245 ( 0.984 0.000 10.529) 10.575 0.315 ( -1.619 0.000 14.115) 14.208 0.436 ( -0.939 0.000 -6.374) 6.443 0.547 ( 2.683 0.000 22.343) 22.503 0.594 ( 1.525 0.000 -10.634) 10.743 0.713 ( 1.188 0.000 2.421) 2.696 0.813 ( -0.201 0.000 -5.952) 5.955 0.838 ( -2.775 0.000 1.309) 3.068 0.852 ( 3.486 0.000 -2.691) 4.404 0.889 ( 1.925 0.000 -1.626) 2.520 0.929 ( -8.540 0.000 -1.594) 8.688 0.932 ( -1.677 0.000 2.428) 2.951 0.965 ( 3.572 0.000 -0.505) 3.607 1.001 ( -0.228 0.000 -7.529) 7.532 1.032 ( -6.269 0.000 2.846) 6.885 1.075 ( -1.809 0.000 5.934) 6.204 1.076 ( 5.133 0.000 0.462) 5.154 1.159 ( 3.706 0.000 -1.282) 3.921 1.165 ( -3.628 0.000 -2.292) 4.291 1.197 ( 0.659 0.000 -4.094) 4.147 1.222 ( 2.226 0.000 -0.243) 2.239 1.254 ( 0.830 0.000 -2.035) 2.198 1.278 ( -3.965 0.000 0.825) 4.050 1.285 ( 3.006 0.000 -0.429) 3.036 1.307 ( 1.948 0.000 0.544) 2.022 1.347 ( 1.711 0.000 -1.948) 2.593 1.348 ( 0.064 0.000 0.289) 0.296 1.366 ( -1.695 0.000 -2.166) 2.750 1.405 ( 1.234 0.000 5.668) 5.801 1.497 ( 0.957 0.000 -0.820) 1.260 1.536 ( -0.423 0.000 -1.363) 1.427 1.539 ( 0.455 0.000 0.957) 1.060 1.570 ( -1.488 0.000 -0.402) 1.541 1.574 ( 4.327 0.000 3.253) 5.414 1.605 ( -0.199 0.000 -2.206) 2.215 1.619 ( -3.109 0.000 1.416) 3.416 1.641 ( 3.216 0.000 -1.207) 3.435 1.653 ( -4.013 0.000 -1.730) 4.370 1.679 ( 0.303 0.000 1.519) 1.549 1.708 ( -0.312 0.000 0.075) 0.321 1.712 ( -0.618 0.000 -2.026) 2.118 1.718 ( -1.266 0.000 -1.598) 2.039 1.753 ( 0.277 0.000 0.974) 1.013 1.760 ( -2.686 0.000 -0.266) 2.699 1.830 ( 0.681 0.000 2.962) 3.039 1.866 ( -1.183 0.000 -0.808) 1.433 1.882 ( 2.657 0.000 -0.591) 2.722 1.884 ( -2.795 0.000 -0.005) 2.795 1.906 ( -0.104 0.000 -0.001) 0.104 1.923 ( -0.479 0.000 -0.845) 0.971 1.979 ( 2.879 0.000 2.400) 3.748 1.987 ( 3.120 0.000 1.126) 3.317 2.021 ( -0.210 0.000 0.929) 0.952 2.047 ( -2.118 0.000 -1.870) 2.825 2.093 ( -0.255 0.000 -0.720) 0.764 2.109 ( 0.827 0.000 -1.350) 1.583 2.216 ( 2.060 0.000 0.820) 2.217 2.216 ( -0.585 0.000 2.225) 2.300 2.255 ( -0.568 0.000 -1.130) 1.265 2.263 ( -1.875 0.000 -0.178) 1.883 2.382 ( -0.629 0.000 3.022) 3.086 2.437 ( 1.896 0.000 -1.364) 2.336 2.461 ( 2.704 0.000 1.238) 2.973 2.505 ( -1.871 0.000 -1.950) 2.703 2.635 ( 1.406 0.000 1.727) 2.227 2.671 ( -2.637 0.000 -1.066) 2.844 2.753 ( -4.637 0.000 -0.306) 4.647 2.765 ( 3.334 0.000 -1.559) 3.680 2.799 ( 5.912 0.000 2.254) 6.327 2.855 ( -1.811 0.000 -2.546) 3.124 2.882 ( 3.652 0.000 -0.525) 3.689 2.883 ( -2.654 0.000 -0.556) 2.712 2.927 ( 1.909 0.000 0.044) 1.909 2.930 ( -3.189 0.000 0.163) 3.193 3.016 ( -1.800 0.000 1.033) 2.076 3.021 ( -1.229 0.000 0.326) 1.272 3.069 ( 1.483 0.000 -2.470) 2.881 3.085 ( 0.177 0.000 -3.707) 3.711 3.114 ( 3.748 0.000 1.595) 4.073 3.139 ( -1.688 0.000 -0.427) 1.741 3.242 ( 0.227 0.000 0.565) 0.609 3.248 ( -1.522 0.000 0.533) 1.613 3.289 ( -0.127 0.000 3.622) 3.624 3.291 ( 2.308 0.000 0.005) 2.308 3.323 ( -0.012 0.000 -2.717) 2.717 3.343 ( -1.318 0.000 -0.880) 1.585 3.430 ( -0.909 0.000 1.810) 2.026 3.449 ( 0.804 0.000 3.499) 3.590 3.459 ( -2.311 0.000 0.889) 2.476 3.473 ( -0.739 0.000 -1.323) 1.515 3.524 ( 0.390 0.000 -2.046) 2.083 3.526 ( -1.086 0.000 3.671) 3.828 3.557 ( 0.615 0.000 -2.702) 2.771 3.579 ( 0.247 0.000 -0.723) 0.764 3.644 ( 2.084 0.000 -0.898) 2.269 3.647 ( 1.151 0.000 -0.319) 1.194 3.698 ( -2.294 0.000 -0.179) 2.301 3.731 ( 1.374 0.000 -2.851) 3.165 3.769 ( 1.381 0.000 1.926) 2.370 3.806 ( -1.258 0.000 0.957) 1.581 3.833 ( -1.768 0.000 3.077) 3.548 3.845 ( -0.855 0.000 0.685) 1.095 3.862 ( -0.280 0.000 -2.277) 2.294 3.898 ( 0.011 0.000 -2.291) 2.291 3.908 ( -0.012 0.000 1.260) 1.260 3.938 ( 0.531 0.000 -1.549) 1.638 3.940 ( -0.067 0.000 0.770) 0.773 3.973 ( -0.107 0.000 -0.348) 0.364 4.046 ( -0.831 0.000 2.433) 2.571 4.056 ( 1.635 0.000 -0.319) 1.666 4.118 ( 1.293 0.000 4.191) 4.386 4.161 ( 1.716 0.000 0.819) 1.901 4.176 ( -0.405 0.000 -0.101) 0.418 4.199 ( -1.243 0.000 -1.608) 2.033 4.218 ( -0.218 0.000 -0.761) 0.792 4.231 ( -1.160 0.000 -1.367) 1.793 4.273 ( -1.478 0.000 1.424) 2.052 4.279 ( -1.133 0.000 0.817) 1.397 4.295 ( 0.533 0.000 0.347) 0.636 4.303 ( 0.079 0.000 -0.764) 0.768 4.320 ( 0.118 0.000 0.449) 0.464 4.335 ( 1.415 0.000 1.852) 2.331 4.364 ( -1.632 0.000 0.092) 1.635 4.375 ( 1.817 0.000 -1.109) 2.129 4.391 ( -2.042 0.000 -0.960) 2.257 4.427 ( -0.063 0.000 -1.451) 1.453 4.431 ( -4.107 0.000 0.603) 4.151 4.456 ( 1.628 0.000 -1.483) 2.202 4.470 ( 1.291 0.000 1.784) 2.202 4.514 ( -1.763 0.000 -1.957) 2.635 4.527 ( 0.606 0.000 1.514) 1.631 4.559 ( -2.281 0.000 -1.211) 2.583 4.612 ( -0.552 0.000 0.619) 0.830 4.622 ( 0.793 0.000 0.693) 1.053 4.637 ( 0.164 0.000 1.804) 1.811 4.641 ( -0.160 0.000 1.354) 1.363 4.669 ( 1.947 0.000 -1.793) 2.647 4.676 ( 0.801 0.000 -1.300) 1.527 4.698 ( 0.247 0.000 -0.325) 0.408 4.703 ( -0.572 0.000 -1.629) 1.727 4.742 ( -1.325 0.000 -0.322) 1.363 4.748 ( 1.068 0.000 -0.454) 1.161 4.753 ( -2.362 0.000 1.774) 2.954 4.791 ( 1.242 0.000 -0.718) 1.434 4.810 ( 0.301 0.000 2.283) 2.302 4.848 ( 0.704 0.000 -0.910) 1.151 4.873 ( -1.125 0.000 -0.371) 1.185 4.879 ( 2.937 0.000 -0.736) 3.028 4.911 ( 1.211 0.000 0.500) 1.310 4.926 ( -1.137 0.000 -0.739) 1.356 4.955 ( 0.099 0.000 1.499) 1.503 4.973 ( 1.116 0.000 -0.026) 1.117 4.977 ( -0.746 0.000 0.578) 0.943 5.000 ( 0.253 0.000 1.519) 1.540 5.003 ( 0.460 0.000 -1.453) 1.524 5.030 ( -0.523 0.000 -0.259) 0.583 5.058 ( 1.219 0.000 0.161) 1.229 5.082 ( 0.108 0.000 -1.528) 1.532 5.099 ( 0.708 0.000 -0.213) 0.739 5.108 ( 0.268 0.000 0.309) 0.409 5.191 ( -0.797 0.000 -0.248) 0.835 5.195 ( 0.036 0.000 -0.306) 0.308 5.234 ( -0.526 0.000 1.649) 1.731 5.268 ( 2.319 0.000 -1.407) 2.713 5.320 ( 0.240 0.000 1.024) 1.051 5.334 ( 0.084 0.000 -0.331) 0.342 5.408 ( -0.693 0.000 0.372) 0.787 5.428 ( 0.203 0.000 -1.146) 1.164 ======================= Grid point 22 (10/20) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-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 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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 9.809 0.000 5.563) 11.276 0.414 ( 10.349 0.000 5.622) 11.777 0.508 ( 5.395 0.000 -4.198) 6.836 0.604 ( -0.138 0.000 -7.100) 7.101 0.622 ( -11.340 0.000 -0.351) 11.345 0.627 ( -7.915 0.000 1.936) 8.149 0.714 ( -6.177 0.000 -4.138) 7.435 0.737 ( -4.315 0.000 -1.212) 4.482 0.816 ( 12.432 0.000 12.015) 17.289 0.915 ( -0.306 0.000 1.742) 1.769 0.944 ( -2.222 0.000 -1.241) 2.545 0.956 ( 1.427 0.000 -1.401) 2.000 0.997 ( 1.870 0.000 0.792) 2.031 1.014 ( 2.568 0.000 1.923) 3.209 1.053 ( 7.936 0.000 -1.775) 8.132 1.100 ( -5.425 0.000 1.647) 5.669 1.116 ( 4.326 0.000 2.096) 4.807 1.159 ( -0.797 0.000 -1.271) 1.500 1.168 ( -0.543 0.000 -0.050) 0.545 1.205 ( 2.967 0.000 -2.547) 3.910 1.269 ( 1.502 0.000 0.697) 1.656 1.278 ( 2.465 0.000 -2.319) 3.384 1.300 ( 2.547 0.000 0.112) 2.549 1.309 ( -0.857 0.000 -1.257) 1.521 1.350 ( 0.328 0.000 0.147) 0.359 1.363 ( 0.801 0.000 -1.735) 1.911 1.370 ( 2.734 0.000 0.971) 2.901 1.402 ( -0.094 0.000 2.857) 2.858 1.424 ( 0.402 0.000 0.778) 0.875 1.440 ( -6.026 0.000 -1.534) 6.218 1.473 ( -3.820 0.000 -0.657) 3.877 1.505 ( -3.215 0.000 0.490) 3.252 1.513 ( -2.535 0.000 -1.905) 3.171 1.530 ( 0.317 0.000 0.601) 0.679 1.545 ( -4.734 0.000 -2.415) 5.314 1.589 ( -2.695 0.000 0.570) 2.755 1.642 ( 2.854 0.000 -1.765) 3.355 1.669 ( 0.499 0.000 1.929) 1.993 1.686 ( 0.946 0.000 0.044) 0.947 1.693 ( -0.857 0.000 -0.930) 1.265 1.728 ( 0.580 0.000 -2.111) 2.189 1.750 ( 4.784 0.000 3.151) 5.728 1.760 ( 2.362 0.000 2.064) 3.137 1.773 ( -2.054 0.000 0.884) 2.236 1.815 ( -4.172 0.000 1.491) 4.431 1.821 ( -0.259 0.000 -1.915) 1.932 1.836 ( -0.508 0.000 1.840) 1.909 1.849 ( -0.011 0.000 -1.042) 1.042 1.914 ( 0.376 0.000 -1.136) 1.196 1.944 ( 0.252 0.000 0.827) 0.864 2.012 ( -1.026 0.000 -0.221) 1.049 2.016 ( 0.380 0.000 -1.138) 1.199 2.039 ( 0.435 0.000 0.949) 1.044 2.040 ( 0.766 0.000 0.919) 1.197 2.076 ( -1.823 0.000 -1.158) 2.160 2.082 ( -0.653 0.000 -1.711) 1.831 2.208 ( -0.661 0.000 -1.278) 1.439 2.212 ( -1.726 0.000 1.296) 2.159 2.253 ( 1.226 0.000 0.959) 1.556 2.270 ( 1.273 0.000 -0.111) 1.278 2.339 ( -1.890 0.000 2.005) 2.755 2.408 ( -3.096 0.000 -1.585) 3.478 2.500 ( -0.285 0.000 2.073) 2.092 2.501 ( 1.602 0.000 -2.071) 2.619 2.616 ( -1.380 0.000 -1.554) 2.078 2.631 ( -1.544 0.000 -0.390) 1.592 2.663 ( -1.153 0.000 0.475) 1.247 2.737 ( -3.031 0.000 -1.118) 3.231 2.810 ( -0.315 0.000 -2.749) 2.767 2.878 ( -0.680 0.000 2.194) 2.296 2.892 ( -0.918 0.000 -0.402) 1.002 2.917 ( -0.905 0.000 0.668) 1.125 2.938 ( 1.529 0.000 0.096) 1.532 2.951 ( -2.427 0.000 -0.111) 2.429 2.959 ( 0.145 0.000 1.578) 1.584 3.013 ( 1.534 0.000 -4.398) 4.658 3.082 ( 1.101 0.000 -1.633) 1.969 3.100 ( -0.236 0.000 -1.383) 1.403 3.144 ( 3.325 0.000 -1.184) 3.530 3.208 ( -1.342 0.000 -0.607) 1.473 3.248 ( 2.261 0.000 1.891) 2.947 3.271 ( 5.152 0.000 -1.868) 5.480 3.276 ( -1.087 0.000 1.477) 1.834 3.317 ( -0.646 0.000 1.990) 2.092 3.317 ( 0.217 0.000 -0.570) 0.610 3.346 ( 3.609 0.000 -0.967) 3.736 3.409 ( -0.609 0.000 1.104) 1.260 3.429 ( -3.253 0.000 0.449) 3.284 3.450 ( -0.127 0.000 -1.088) 1.095 3.452 ( -1.375 0.000 3.534) 3.792 3.480 ( 1.322 0.000 -0.216) 1.340 3.558 ( 0.621 0.000 -1.720) 1.829 3.594 ( 2.487 0.000 2.430) 3.477 3.600 ( 0.485 0.000 1.192) 1.287 3.665 ( -5.251 0.000 2.796) 5.949 3.671 ( 0.456 0.000 2.202) 2.248 3.700 ( 2.974 0.000 -1.835) 3.495 3.738 ( 2.683 0.000 3.511) 4.419 3.778 ( 0.460 0.000 3.018) 3.053 3.799 ( 0.023 0.000 -3.301) 3.301 3.845 ( 1.861 0.000 -2.305) 2.962 3.871 ( 2.673 0.000 0.188) 2.679 3.872 ( 2.107 0.000 -2.183) 3.034 3.876 ( -1.361 0.000 -1.763) 2.227 3.895 ( 0.785 0.000 1.342) 1.555 3.924 ( -3.082 0.000 1.728) 3.533 3.943 ( -1.053 0.000 -0.724) 1.278 3.953 ( 0.223 0.000 -1.598) 1.613 4.047 ( 0.116 0.000 1.111) 1.117 4.075 ( 0.828 0.000 0.554) 0.996 4.085 ( -2.612 0.000 3.406) 4.293 4.104 ( -3.763 0.000 0.633) 3.816 4.167 ( -0.723 0.000 0.932) 1.179 4.187 ( -1.074 0.000 -0.574) 1.217 4.196 ( -0.529 0.000 -0.437) 0.687 4.239 ( 0.269 0.000 -2.274) 2.290 4.270 ( 0.935 0.000 0.245) 0.967 4.287 ( 1.144 0.000 -1.341) 1.762 4.306 ( -0.184 0.000 0.524) 0.555 4.307 ( -1.406 0.000 -1.376) 1.967 4.331 ( 0.925 0.000 0.604) 1.105 4.352 ( 2.836 0.000 0.733) 2.929 4.375 ( -0.981 0.000 1.290) 1.621 4.392 ( 1.481 0.000 -1.242) 1.933 4.407 ( -0.198 0.000 -0.080) 0.214 4.430 ( 3.725 0.000 0.853) 3.822 4.443 ( -0.975 0.000 -0.754) 1.232 4.456 ( 0.773 0.000 -0.249) 0.812 4.465 ( -2.062 0.000 0.891) 2.247 4.505 ( 0.031 0.000 -0.165) 0.168 4.534 ( -0.951 0.000 1.276) 1.591 4.544 ( 0.066 0.000 -1.713) 1.714 4.616 ( 1.057 0.000 2.251) 2.486 4.634 ( 0.909 0.000 1.383) 1.655 4.650 ( 0.537 0.000 0.015) 0.538 4.655 ( 0.160 0.000 0.556) 0.578 4.667 ( -0.801 0.000 1.160) 1.410 4.678 ( -0.877 0.000 -1.715) 1.926 4.686 ( -1.142 0.000 -0.623) 1.301 4.705 ( 0.929 0.000 -1.532) 1.792 4.737 ( 2.312 0.000 1.038) 2.534 4.762 ( 2.914 0.000 0.987) 3.076 4.766 ( 0.337 0.000 -1.312) 1.354 4.784 ( -0.151 0.000 1.474) 1.482 4.803 ( -2.858 0.000 0.110) 2.860 4.850 ( 0.887 0.000 -2.263) 2.431 4.878 ( -0.352 0.000 -1.232) 1.281 4.893 ( -0.900 0.000 1.917) 2.117 4.910 ( 0.122 0.000 -0.215) 0.247 4.937 ( 0.709 0.000 0.341) 0.787 4.958 ( -1.128 0.000 -1.345) 1.755 4.978 ( 0.806 0.000 0.416) 0.907 4.987 ( 0.137 0.000 -1.465) 1.471 5.009 ( 0.415 0.000 1.298) 1.363 5.014 ( -0.769 0.000 -0.932) 1.208 5.036 ( 1.696 0.000 -0.577) 1.791 5.050 ( -1.883 0.000 -0.770) 2.035 5.066 ( -0.477 0.000 -2.683) 2.725 5.109 ( 0.924 0.000 -0.545) 1.073 5.123 ( 0.477 0.000 -0.195) 0.515 5.153 ( -2.139 0.000 0.937) 2.335 5.171 ( -1.771 0.000 -0.256) 1.790 5.209 ( -0.678 0.000 1.136) 1.323 5.247 ( -1.823 0.000 0.136) 1.828 5.322 ( -0.106 0.000 0.574) 0.583 5.335 ( 0.003 0.000 -0.512) 0.512 5.401 ( 0.301 0.000 1.202) 1.239 5.433 ( 0.093 0.000 -0.948) 0.953 ======================= Grid point 23 (11/20) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-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 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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( -6.734 0.000 8.885) 11.149 0.388 ( -10.385 0.000 4.837) 11.456 0.562 ( -6.739 0.000 -4.005) 7.840 0.570 ( -0.808 0.000 -7.265) 7.310 0.621 ( 5.635 0.000 0.621) 5.669 0.651 ( 8.159 0.000 0.011) 8.159 0.721 ( 8.578 0.000 -2.372) 8.900 0.730 ( 6.250 0.000 -3.043) 6.952 0.774 ( -12.849 0.000 10.335) 16.489 0.918 ( -0.573 0.000 0.887) 1.056 0.945 ( -1.004 0.000 1.766) 2.031 0.948 ( -0.859 0.000 -0.621) 1.060 1.027 ( 3.051 0.000 2.465) 3.922 1.058 ( 1.637 0.000 3.672) 4.020 1.069 ( 0.971 0.000 -3.488) 3.620 1.100 ( -4.149 0.000 -3.915) 5.704 1.158 ( -0.777 0.000 -2.557) 2.673 1.170 ( -5.685 0.000 0.427) 5.701 1.189 ( -1.793 0.000 -0.656) 1.909 1.192 ( -3.106 0.000 -1.153) 3.313 1.217 ( -2.116 0.000 0.241) 2.130 1.264 ( -2.701 0.000 0.320) 2.720 1.283 ( 1.090 0.000 0.893) 1.409 1.305 ( -0.985 0.000 -0.707) 1.213 1.330 ( -0.278 0.000 0.994) 1.032 1.350 ( 0.912 0.000 1.838) 2.052 1.384 ( -1.041 0.000 -0.921) 1.390 1.384 ( -2.168 0.000 2.964) 3.673 1.398 ( -2.848 0.000 0.163) 2.852 1.446 ( 3.428 0.000 -1.564) 3.768 1.468 ( 3.891 0.000 1.617) 4.213 1.494 ( 3.240 0.000 1.385) 3.524 1.510 ( 2.070 0.000 -2.789) 3.473 1.528 ( 4.195 0.000 -0.037) 4.195 1.557 ( 0.721 0.000 -1.741) 1.884 1.610 ( 3.818 0.000 -0.395) 3.838 1.636 ( -3.908 0.000 -1.194) 4.086 1.673 ( 1.160 0.000 0.398) 1.227 1.682 ( -1.640 0.000 1.408) 2.162 1.692 ( -1.165 0.000 -1.143) 1.632 1.703 ( 0.534 0.000 0.242) 0.586 1.767 ( 2.921 0.000 -1.012) 3.091 1.799 ( 3.316 0.000 -0.231) 3.324 1.806 ( -0.719 0.000 0.766) 1.051 1.815 ( -0.882 0.000 0.104) 0.888 1.830 ( 1.692 0.000 1.972) 2.599 1.864 ( 2.039 0.000 -3.151) 3.753 1.875 ( 0.230 0.000 -1.364) 1.384 1.893 ( -4.667 0.000 -0.327) 4.679 1.928 ( 1.502 0.000 2.014) 2.512 1.978 ( -0.513 0.000 0.779) 0.933 1.995 ( -3.937 0.000 0.763) 4.010 2.039 ( -0.527 0.000 1.583) 1.668 2.052 ( 1.925 0.000 -0.824) 2.094 2.066 ( 1.233 0.000 0.334) 1.277 2.074 ( 0.999 0.000 -2.176) 2.394 2.187 ( -0.072 0.000 1.055) 1.058 2.220 ( 0.897 0.000 0.250) 0.931 2.270 ( -0.464 0.000 -0.077) 0.470 2.277 ( 0.094 0.000 -0.770) 0.775 2.354 ( 2.640 0.000 3.113) 4.082 2.390 ( 1.202 0.000 -2.784) 3.032 2.453 ( -2.414 0.000 2.254) 3.302 2.535 ( 0.261 0.000 -1.018) 1.050 2.610 ( 0.514 0.000 -0.973) 1.100 2.641 ( 4.021 0.000 -1.575) 4.318 2.692 ( 0.383 0.000 -2.610) 2.638 2.699 ( 3.788 0.000 2.235) 4.398 2.788 ( -4.057 0.000 -0.063) 4.057 2.876 ( -2.394 0.000 -1.253) 2.702 2.880 ( 0.183 0.000 1.906) 1.915 2.898 ( 5.890 0.000 1.465) 6.070 2.928 ( 0.458 0.000 0.932) 1.039 2.943 ( -0.093 0.000 0.241) 0.259 2.989 ( 0.457 0.000 -0.243) 0.518 3.046 ( 0.106 0.000 -2.803) 2.805 3.085 ( -0.476 0.000 -4.635) 4.660 3.095 ( -0.069 0.000 -1.148) 1.150 3.135 ( -5.370 0.000 -1.274) 5.519 3.179 ( -0.223 0.000 2.640) 2.650 3.259 ( -2.980 0.000 -0.516) 3.025 3.275 ( -1.130 0.000 1.466) 1.851 3.280 ( 0.171 0.000 3.070) 3.075 3.298 ( -2.253 0.000 -1.750) 2.853 3.319 ( -0.181 0.000 -0.043) 0.186 3.356 ( -0.201 0.000 -2.690) 2.698 3.412 ( 0.932 0.000 1.920) 2.134 3.440 ( 2.286 0.000 1.479) 2.722 3.461 ( 1.737 0.000 -4.122) 4.473 3.486 ( 2.443 0.000 3.435) 4.215 3.530 ( 0.404 0.000 0.620) 0.740 3.544 ( -1.089 0.000 -2.452) 2.683 3.582 ( -2.020 0.000 1.600) 2.577 3.594 ( -0.328 0.000 -1.860) 1.888 3.645 ( 1.203 0.000 1.842) 2.200 3.678 ( -6.055 0.000 4.990) 7.846 3.705 ( 1.067 0.000 1.349) 1.719 3.732 ( -2.414 0.000 -0.840) 2.556 3.749 ( -0.856 0.000 1.993) 2.169 3.795 ( 1.536 0.000 0.562) 1.635 3.840 ( 0.204 0.000 -0.199) 0.285 3.870 ( 0.582 0.000 -1.605) 1.707 3.884 ( -1.974 0.000 1.498) 2.478 3.899 ( 1.752 0.000 -3.399) 3.824 3.906 ( -0.834 0.000 -1.772) 1.959 3.909 ( 0.175 0.000 0.244) 0.300 3.950 ( 1.207 0.000 -2.079) 2.404 3.961 ( -1.185 0.000 0.161) 1.196 4.044 ( -1.393 0.000 1.593) 2.116 4.054 ( 1.753 0.000 3.795) 4.180 4.087 ( 1.081 0.000 1.204) 1.618 4.103 ( 1.947 0.000 0.996) 2.187 4.157 ( 0.987 0.000 0.589) 1.149 4.181 ( 1.057 0.000 -0.315) 1.103 4.208 ( 0.717 0.000 -0.228) 0.752 4.235 ( -0.101 0.000 -2.570) 2.572 4.272 ( -0.491 0.000 0.064) 0.495 4.276 ( -0.051 0.000 -0.545) 0.547 4.306 ( 0.658 0.000 -0.827) 1.057 4.319 ( 0.120 0.000 -0.723) 0.733 4.342 ( -1.221 0.000 2.720) 2.982 4.351 ( -1.017 0.000 0.036) 1.018 4.386 ( -2.530 0.000 -2.206) 3.356 4.393 ( -0.251 0.000 1.446) 1.468 4.401 ( 1.132 0.000 -0.934) 1.467 4.424 ( -1.020 0.000 1.872) 2.132 4.448 ( 3.047 0.000 -1.852) 3.566 4.469 ( -1.187 0.000 -1.269) 1.738 4.471 ( -1.967 0.000 0.067) 1.968 4.504 ( 2.411 0.000 0.172) 2.417 4.514 ( 0.546 0.000 0.777) 0.950 4.560 ( 1.145 0.000 -0.692) 1.338 4.633 ( -1.482 0.000 0.299) 1.512 4.638 ( -1.472 0.000 0.980) 1.769 4.641 ( 0.642 0.000 1.217) 1.376 4.646 ( -0.712 0.000 1.133) 1.338 4.661 ( 0.103 0.000 0.370) 0.384 4.670 ( 1.229 0.000 -0.482) 1.320 4.684 ( 0.706 0.000 0.259) 0.752 4.726 ( 0.177 0.000 -2.061) 2.069 4.752 ( -0.492 0.000 -0.138) 0.511 4.760 ( -1.201 0.000 -2.018) 2.348 4.786 ( 0.970 0.000 1.835) 2.076 4.803 ( 2.186 0.000 0.270) 2.202 4.826 ( 0.496 0.000 -0.014) 0.496 4.834 ( -3.588 0.000 -2.137) 4.176 4.851 ( -4.088 0.000 -1.346) 4.304 4.883 ( 1.115 0.000 1.317) 1.725 4.899 ( -0.451 0.000 -0.367) 0.581 4.923 ( 1.325 0.000 -0.228) 1.344 4.950 ( 0.282 0.000 1.451) 1.478 4.979 ( -1.344 0.000 -1.305) 1.873 4.991 ( -0.182 0.000 -1.077) 1.092 4.991 ( 0.505 0.000 0.767) 0.918 5.008 ( -1.492 0.000 1.619) 2.202 5.024 ( 0.791 0.000 0.878) 1.182 5.045 ( -0.707 0.000 -0.439) 0.832 5.077 ( 0.676 0.000 -2.696) 2.779 5.103 ( -1.300 0.000 -0.414) 1.365 5.106 ( -0.634 0.000 1.015) 1.197 5.165 ( 2.568 0.000 0.406) 2.600 5.174 ( 1.518 0.000 -0.799) 1.716 5.217 ( 1.258 0.000 2.132) 2.476 5.232 ( 0.171 0.000 -0.422) 0.455 5.319 ( -0.119 0.000 0.892) 0.900 5.334 ( -0.071 0.000 -0.444) 0.450 5.411 ( 0.371 0.000 0.939) 1.010 5.431 ( -0.261 0.000 -1.214) 1.241 ======================= Grid point 24 (12/20) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-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 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( -0.217 5.841 8.440) 10.267 0.388 ( 1.201 6.596 10.524) 12.478 0.491 ( -0.526 3.268 -4.931) 5.939 0.609 ( 1.021 1.612 -8.225) 8.443 0.659 ( 1.695 9.319 10.804) 14.368 0.741 ( 1.158 2.629 1.597) 3.287 0.823 ( 0.823 1.616 -3.252) 3.724 0.836 ( -0.216 -2.983 -3.863) 4.885 0.849 ( -4.569 0.867 1.070) 4.772 0.892 ( -0.396 -1.377 0.325) 1.469 0.899 ( 5.876 0.509 -0.110) 5.899 0.931 ( -2.806 0.939 0.419) 2.989 0.943 ( -7.824 0.671 -2.069) 8.121 0.981 ( -0.183 -0.905 2.911) 3.054 0.994 ( 2.090 -1.939 -1.036) 3.033 1.052 ( -0.914 -1.185 2.578) 2.981 1.088 ( 3.384 -0.301 -0.249) 3.406 1.110 ( 1.928 -2.475 -0.101) 3.138 1.170 ( -2.145 -0.416 -0.431) 2.227 1.194 ( -1.465 -2.467 2.174) 3.600 1.215 ( 0.424 0.447 -2.071) 2.160 1.253 ( -0.881 -1.824 -0.710) 2.146 1.263 ( -0.419 -0.727 -1.977) 2.147 1.265 ( 2.419 -0.295 -1.926) 3.106 1.320 ( 0.312 -0.276 0.996) 1.080 1.327 ( 2.881 0.537 -1.111) 3.134 1.349 ( -1.027 -0.634 0.014) 1.207 1.388 ( 0.124 0.103 0.215) 0.269 1.410 ( -0.466 1.509 -0.270) 1.602 1.464 ( 0.764 -2.425 -2.431) 3.517 1.495 ( -0.771 -3.785 0.761) 3.937 1.502 ( 0.768 -4.072 -0.301) 4.155 1.566 ( -1.459 -2.422 0.070) 2.829 1.572 ( 0.846 -1.214 0.422) 1.538 1.590 ( 0.554 -2.461 -0.547) 2.581 1.596 ( -0.145 -0.745 -0.402) 0.859 1.617 ( -1.022 0.011 0.889) 1.355 1.631 ( 0.225 -2.500 -1.335) 2.843 1.678 ( 1.335 -1.223 2.541) 3.120 1.721 ( 0.644 2.849 0.394) 2.947 1.748 ( -2.203 2.044 -0.143) 3.008 1.759 ( -1.724 0.287 -1.764) 2.483 1.770 ( 1.277 2.466 0.029) 2.777 1.791 ( 0.036 2.188 -0.965) 2.391 1.828 ( 0.478 -1.150 1.309) 1.807 1.836 ( -0.112 -0.075 0.005) 0.134 1.857 ( -1.869 -1.677 0.336) 2.533 1.872 ( 0.105 -1.041 -1.206) 1.596 1.920 ( -1.105 1.369 0.653) 1.877 1.945 ( -0.984 -0.134 0.051) 0.995 1.962 ( 2.176 -0.995 0.332) 2.416 1.991 ( 1.720 -1.598 -0.349) 2.374 2.018 ( 0.519 -0.414 1.566) 1.701 2.052 ( -1.989 1.047 -0.992) 2.457 2.089 ( -0.414 0.126 0.022) 0.434 2.098 ( 1.180 -0.481 -0.239) 1.296 2.207 ( 2.379 -1.344 -0.343) 2.754 2.229 ( -2.273 0.101 -1.932) 2.985 2.273 ( -1.207 1.567 0.344) 2.008 2.274 ( 1.819 1.611 0.004) 2.430 2.390 ( -1.264 0.498 2.813) 3.124 2.434 ( 0.590 -0.548 -1.287) 1.518 2.458 ( 2.357 -0.176 1.677) 2.898 2.501 ( -1.417 -0.637 -1.634) 2.255 2.657 ( 1.978 2.307 2.480) 3.922 2.705 ( -2.222 3.132 -1.866) 4.270 2.771 ( 0.168 1.255 0.323) 1.306 2.780 ( 0.465 1.163 -1.059) 1.640 2.806 ( 2.388 0.563 1.462) 2.856 2.862 ( 0.415 0.670 -2.769) 2.879 2.874 ( -1.191 0.033 0.272) 1.222 2.898 ( 1.468 0.910 -1.062) 2.028 2.922 ( -2.502 -0.217 0.215) 2.521 2.944 ( 0.102 1.578 -0.746) 1.749 2.998 ( -1.663 -0.427 0.211) 1.730 3.017 ( 1.844 -0.790 -0.710) 2.128 3.082 ( -1.433 1.990 -0.251) 2.465 3.105 ( 1.762 -0.565 1.631) 2.467 3.121 ( -1.040 1.704 -2.355) 3.087 3.148 ( 1.625 1.002 -1.247) 2.280 3.216 ( -1.801 -1.395 2.324) 3.254 3.221 ( -0.557 -1.655 0.263) 1.766 3.262 ( 1.327 -1.811 0.331) 2.270 3.297 ( -1.441 -0.218 2.382) 2.793 3.309 ( 1.504 -1.271 -0.164) 1.976 3.349 ( -1.462 -0.895 -1.787) 2.476 3.375 ( 0.612 -3.350 -0.358) 3.425 3.401 ( 0.698 -3.331 1.820) 3.859 3.420 ( -0.546 -5.027 -1.144) 5.185 3.453 ( -1.522 -1.809 -1.764) 2.949 3.501 ( 0.603 0.235 0.938) 1.139 3.512 ( -0.654 -1.367 2.784) 3.170 3.564 ( -1.420 -1.721 -0.612) 2.314 3.568 ( 1.083 -1.857 0.219) 2.160 3.626 ( 0.787 -0.335 -2.341) 2.493 3.636 ( 2.047 -1.644 -1.350) 2.952 3.696 ( -0.822 -0.649 1.027) 1.467 3.724 ( -1.549 -0.971 -1.529) 2.383 3.744 ( 0.898 -2.426 0.422) 2.621 3.779 ( 0.255 -2.738 -0.492) 2.794 3.837 ( -1.670 0.249 2.227) 2.795 3.845 ( 0.540 1.371 2.580) 2.971 3.868 ( -0.522 0.215 0.237) 0.612 3.898 ( 0.823 -0.900 0.055) 1.221 3.918 ( 0.348 0.920 -1.548) 1.834 3.933 ( -0.220 -0.147 -1.632) 1.653 3.942 ( 0.807 0.031 1.199) 1.445 3.970 ( -1.087 -0.494 0.926) 1.510 4.056 ( -0.117 0.856 2.524) 2.668 4.061 ( 0.335 0.740 -0.143) 0.825 4.088 ( -0.057 -0.615 1.383) 1.514 4.153 ( 0.701 -0.785 -1.407) 1.757 4.194 ( 1.036 1.184 1.224) 1.994 4.213 ( -0.725 0.786 -0.312) 1.114 4.229 ( 0.292 1.752 0.142) 1.781 4.246 ( -1.990 -0.233 -0.418) 2.047 4.258 ( -1.163 -0.218 0.712) 1.381 4.283 ( -0.365 -0.558 0.836) 1.070 4.297 ( 2.563 -0.430 -0.799) 2.719 4.311 ( -0.311 0.336 -0.571) 0.732 4.329 ( -0.064 1.389 0.759) 1.584 4.342 ( 0.814 -1.232 3.390) 3.698 4.364 ( -0.151 0.033 -2.496) 2.501 4.378 ( -1.726 0.582 0.209) 1.834 4.404 ( 0.915 2.648 -0.490) 2.844 4.412 ( -0.870 0.107 1.592) 1.817 4.446 ( -0.780 0.845 -1.199) 1.662 4.465 ( 1.362 1.233 -2.421) 3.039 4.482 ( 0.815 0.978 1.611) 2.053 4.519 ( -1.237 0.610 -1.315) 1.905 4.542 ( -0.470 1.309 1.535) 2.072 4.562 ( -0.715 0.438 -0.207) 0.863 4.617 ( -0.539 0.090 0.272) 0.610 4.626 ( 1.070 0.279 0.385) 1.171 4.638 ( 1.344 0.046 0.563) 1.458 4.643 ( -0.874 0.076 0.594) 1.059 4.671 ( 0.043 0.227 -0.134) 0.266 4.680 ( -0.145 0.305 -1.182) 1.229 4.697 ( 0.452 -0.153 -0.140) 0.497 4.705 ( 0.101 0.764 -1.099) 1.342 4.746 ( -0.075 -0.029 0.338) 0.347 4.750 ( -0.718 0.147 1.282) 1.477 4.770 ( -0.193 0.506 -1.428) 1.527 4.774 ( 0.408 0.057 -0.344) 0.537 4.809 ( -1.196 0.619 1.966) 2.383 4.838 ( 0.978 -0.567 -0.540) 1.253 4.864 ( 0.039 -0.878 0.010) 0.878 4.876 ( 1.096 -0.482 -1.129) 1.646 4.898 ( -0.088 -0.624 0.881) 1.083 4.915 ( 0.140 -0.767 -0.753) 1.084 4.944 ( -0.244 -1.327 0.908) 1.626 4.957 ( 0.002 -0.756 0.228) 0.790 4.987 ( -0.822 -0.063 0.260) 0.864 4.997 ( 1.260 0.315 -0.183) 1.312 5.011 ( 0.104 0.101 1.777) 1.783 5.052 ( 0.121 1.157 0.463) 1.252 5.061 ( -0.250 0.680 -1.688) 1.837 5.076 ( 0.446 0.409 -0.716) 0.938 5.099 ( 0.019 0.047 0.527) 0.529 5.105 ( 0.505 -0.063 -1.250) 1.350 5.173 ( -0.521 -1.673 1.343) 2.207 5.189 ( 0.487 -1.160 -0.101) 1.262 5.216 ( 0.470 -1.664 0.722) 1.874 5.229 ( -0.726 -0.092 -1.053) 1.283 5.321 ( 0.172 -1.222 0.144) 1.242 5.330 ( 0.056 -0.580 -0.588) 0.828 5.389 ( -0.086 -2.002 0.750) 2.140 5.413 ( -0.153 -1.624 -1.171) 2.008 ======================= Grid point 25 (13/20) ======================= q-point: ( 0.33 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-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 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 8.503 2.549 3.554) 9.562 0.478 ( 5.753 5.943 2.981) 8.792 0.553 ( 3.463 4.171 -1.845) 5.727 0.619 ( -4.863 2.196 -3.364) 6.307 0.652 ( -6.255 3.296 1.490) 7.226 0.666 ( -5.990 1.603 -1.521) 6.384 0.695 ( -4.435 1.755 -3.110) 5.694 0.769 ( -5.358 3.192 -1.993) 6.548 0.843 ( 9.482 1.156 5.635) 11.091 0.875 ( 3.056 -3.016 -0.043) 4.294 0.917 ( 3.186 -0.928 2.429) 4.112 0.961 ( 0.697 -0.738 0.029) 1.016 1.014 ( -1.096 0.071 0.345) 1.151 1.031 ( -0.934 0.233 1.266) 1.590 1.060 ( 0.489 0.650 0.210) 0.840 1.067 ( 4.377 -0.016 1.042) 4.500 1.107 ( 0.885 -2.451 -1.674) 3.097 1.155 ( -0.052 -1.177 0.141) 1.187 1.170 ( 3.233 -2.347 -1.332) 4.211 1.193 ( 2.194 1.331 0.048) 2.567 1.239 ( 3.028 -3.310 1.244) 4.655 1.270 ( 3.071 0.855 -0.829) 3.294 1.296 ( -0.788 -3.293 0.125) 3.388 1.315 ( 1.501 0.531 1.651) 2.294 1.326 ( 1.262 -0.015 -1.848) 2.238 1.348 ( 0.412 -0.825 -0.236) 0.951 1.381 ( 0.111 0.120 1.301) 1.311 1.386 ( 1.279 -1.717 0.998) 2.363 1.423 ( -0.532 -0.260 -0.046) 0.594 1.434 ( -1.419 0.185 -0.936) 1.710 1.448 ( -2.400 -2.148 -0.727) 3.302 1.466 ( -4.768 -1.726 -0.596) 5.105 1.503 ( -3.985 -0.016 -1.363) 4.212 1.528 ( -2.722 -2.392 -0.553) 3.665 1.558 ( -0.778 -4.232 0.387) 4.320 1.560 ( -1.874 0.816 -1.437) 2.498 1.607 ( -0.710 -0.112 0.761) 1.047 1.636 ( 0.199 -2.039 -1.267) 2.409 1.669 ( 0.645 2.694 -1.106) 2.982 1.720 ( 1.007 0.034 -0.160) 1.020 1.728 ( -0.266 -2.808 0.424) 2.852 1.761 ( -1.012 3.139 0.993) 3.444 1.775 ( -0.764 -0.180 0.385) 0.874 1.791 ( 0.246 2.164 1.110) 2.444 1.814 ( -2.908 -0.532 -1.845) 3.485 1.829 ( -0.754 -0.241 0.055) 0.793 1.848 ( 1.464 0.155 1.542) 2.132 1.867 ( 1.266 -0.238 0.667) 1.450 1.928 ( 0.917 0.277 1.219) 1.551 1.951 ( 1.598 1.862 -0.357) 2.480 1.978 ( 0.537 -1.776 1.354) 2.297 2.012 ( 0.317 -1.158 -1.094) 1.624 2.035 ( 0.061 -1.635 -0.844) 1.841 2.051 ( 0.678 -0.330 0.575) 0.948 2.071 ( -0.938 2.347 1.421) 2.899 2.089 ( -1.220 -0.771 -0.338) 1.482 2.178 ( -0.786 -1.879 -1.116) 2.322 2.225 ( -3.109 2.013 -1.569) 4.022 2.249 ( 0.659 -1.445 0.217) 1.603 2.285 ( -0.269 1.112 -0.491) 1.245 2.339 ( -1.386 0.538 2.093) 2.568 2.399 ( -2.344 -0.768 -1.183) 2.735 2.494 ( 0.121 0.267 1.703) 1.728 2.511 ( 1.553 -0.216 -0.790) 1.756 2.635 ( -2.375 0.783 0.056) 2.501 2.645 ( -2.249 2.570 -1.602) 3.772 2.687 ( -1.549 2.029 -0.947) 2.723 2.735 ( -2.608 0.221 -1.205) 2.881 2.816 ( 0.011 0.994 -1.917) 2.159 2.875 ( -1.350 0.601 -0.535) 1.572 2.907 ( 1.707 0.667 1.221) 2.203 2.926 ( 0.108 0.114 0.200) 0.255 2.942 ( -1.275 1.398 1.626) 2.495 2.960 ( 0.925 0.105 -1.331) 1.624 2.981 ( -0.088 1.076 0.084) 1.083 3.019 ( -0.096 0.722 -1.450) 1.623 3.077 ( 1.516 -0.172 -0.901) 1.772 3.101 ( -0.562 0.027 -1.138) 1.270 3.150 ( 1.712 0.977 -1.202) 2.309 3.190 ( -1.022 -1.076 -1.386) 2.030 3.196 ( 3.367 -3.405 0.343) 4.801 3.269 ( -0.564 -1.039 1.071) 1.596 3.276 ( 4.745 -0.067 0.424) 4.765 3.312 ( 0.957 -1.517 0.759) 1.948 3.314 ( -0.143 0.096 2.215) 2.222 3.334 ( -0.726 -1.524 -3.538) 3.920 3.380 ( -0.301 -2.453 -0.077) 2.473 3.389 ( -0.088 -2.722 2.357) 3.602 3.431 ( 1.116 -0.674 0.914) 1.592 3.454 ( -0.429 -0.823 -0.428) 1.023 3.477 ( 0.803 -0.765 0.289) 1.147 3.535 ( 0.513 0.186 0.074) 0.551 3.559 ( 0.815 -2.325 2.122) 3.252 3.628 ( 1.231 -2.364 4.621) 5.334 3.647 ( -0.848 -0.098 1.180) 1.456 3.669 ( -0.638 -1.735 -1.314) 2.268 3.690 ( 1.243 -1.159 -1.452) 2.236 3.719 ( 2.843 -1.021 -0.288) 3.034 3.735 ( -0.783 -2.996 2.183) 3.789 3.775 ( -0.523 -2.436 -2.307) 3.395 3.831 ( 1.514 -2.324 1.067) 2.972 3.859 ( -0.006 1.289 0.845) 1.542 3.875 ( 1.397 -0.406 -1.443) 2.049 3.890 ( -1.054 -0.844 1.477) 2.001 3.902 ( -0.764 0.279 -1.952) 2.115 3.916 ( -1.832 -0.332 -0.083) 1.863 3.944 ( 0.331 1.243 -0.284) 1.317 3.977 ( 0.499 1.632 -0.938) 1.948 4.036 ( -1.420 -0.725 1.019) 1.892 4.065 ( 0.082 -1.651 2.813) 3.263 4.088 ( 0.652 0.960 0.306) 1.200 4.115 ( -2.919 0.902 0.379) 3.079 4.191 ( 0.245 2.121 0.476) 2.188 4.207 ( -1.301 0.922 -0.607) 1.706 4.209 ( -0.203 1.704 0.170) 1.724 4.249 ( 0.225 0.859 -1.454) 1.704 4.263 ( 0.813 -0.242 -0.098) 0.854 4.279 ( 0.593 -0.617 -0.351) 0.925 4.308 ( -1.414 0.075 -0.033) 1.417 4.317 ( 0.180 0.283 1.052) 1.104 4.332 ( -0.899 0.864 -1.109) 1.669 4.351 ( 1.787 -2.100 -0.023) 2.758 4.375 ( 0.644 -0.583 -0.822) 1.196 4.392 ( 1.583 2.536 0.379) 3.013 4.410 ( -1.021 -0.038 -0.208) 1.042 4.423 ( 2.122 -0.234 1.527) 2.625 4.455 ( 1.070 0.997 -0.124) 1.468 4.472 ( -0.231 2.038 -0.790) 2.198 4.486 ( -0.855 1.362 0.450) 1.670 4.515 ( -0.087 1.092 -0.059) 1.097 4.540 ( -0.984 0.633 1.261) 1.720 4.557 ( 0.501 1.571 -1.200) 2.039 4.605 ( 0.243 -0.609 1.809) 1.925 4.625 ( -0.279 -1.202 0.524) 1.341 4.648 ( 0.773 -0.241 0.331) 0.875 4.652 ( -0.259 -0.303 0.280) 0.487 4.659 ( 0.561 -0.367 0.850) 1.082 4.688 ( -0.438 0.668 -0.432) 0.908 4.709 ( -0.035 1.937 -1.610) 2.519 4.714 ( -0.041 1.124 -0.625) 1.287 4.729 ( 1.249 -0.414 -0.025) 1.316 4.758 ( 1.037 -0.187 0.443) 1.143 4.767 ( -0.703 -0.870 -0.463) 1.211 4.786 ( -0.774 -0.580 0.275) 1.005 4.798 ( 0.518 0.274 -0.339) 0.677 4.832 ( 0.098 -0.414 -0.092) 0.435 4.866 ( 0.017 -1.044 -1.069) 1.494 4.890 ( -0.448 -0.471 1.637) 1.762 4.907 ( 0.796 -2.088 -0.567) 2.306 4.919 ( -1.572 -1.260 -1.084) 2.288 4.940 ( 0.927 0.392 0.263) 1.041 4.961 ( 0.118 -0.508 -0.276) 0.590 4.978 ( 0.436 -0.522 0.523) 0.858 5.009 ( -0.093 -0.321 1.519) 1.556 5.023 ( -0.139 -0.415 -0.699) 0.825 5.047 ( -0.268 -0.427 -0.609) 0.791 5.055 ( 0.437 2.201 -0.093) 2.246 5.085 ( -0.091 1.378 -2.446) 2.809 5.110 ( 0.841 -0.162 -0.627) 1.061 5.117 ( 0.197 -0.417 0.137) 0.481 5.145 ( -1.121 -0.411 0.605) 1.339 5.168 ( -2.049 -0.093 -0.380) 2.086 5.209 ( -0.478 0.192 0.568) 0.767 5.222 ( 0.079 -1.641 0.386) 1.688 5.318 ( -0.385 -0.594 0.092) 0.714 5.324 ( -0.063 -1.078 -0.300) 1.121 5.386 ( -0.031 -1.782 1.247) 2.175 5.413 ( 0.112 -1.925 -1.013) 2.179 ======================= Grid point 26 (14/20) ======================= q-point: (-0.33 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-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 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( -6.646 3.818 5.496) 9.432 0.460 ( -6.541 5.483 3.777) 9.334 0.552 ( -2.576 -0.091 -3.746) 4.547 0.637 ( -0.140 3.609 -2.141) 4.199 0.649 ( 3.516 6.227 -0.730) 7.188 0.665 ( 6.815 1.322 -1.038) 7.019 0.715 ( 7.217 1.416 -0.860) 7.404 0.756 ( 5.521 3.024 -2.860) 6.914 0.797 ( -8.496 1.893 5.057) 10.067 0.896 ( -2.063 -3.431 0.191) 4.008 0.937 ( -4.018 -1.017 1.610) 4.446 0.981 ( 0.165 2.332 -0.734) 2.451 1.001 ( 2.159 -1.458 2.267) 3.454 1.051 ( 2.050 -2.730 -0.188) 3.419 1.060 ( -0.564 -1.061 1.507) 1.928 1.085 ( -0.094 -0.766 -1.778) 1.939 1.126 ( -6.232 -1.784 -0.727) 6.523 1.157 ( -4.627 -0.379 -1.471) 4.870 1.178 ( 0.172 -0.130 -1.170) 1.190 1.214 ( -2.284 -1.581 0.419) 2.809 1.218 ( -3.230 1.406 -2.040) 4.071 1.253 ( -1.361 -1.150 0.939) 2.014 1.269 ( -0.261 -0.749 2.398) 2.525 1.297 ( -0.487 -2.845 0.023) 2.886 1.326 ( -2.112 -0.641 0.885) 2.378 1.344 ( -3.144 -1.579 2.222) 4.161 1.366 ( 0.630 0.432 1.277) 1.488 1.388 ( -1.402 0.170 1.298) 1.918 1.407 ( 2.970 3.386 -0.787) 4.573 1.439 ( 0.959 -2.062 -1.773) 2.884 1.458 ( 0.537 -0.935 -1.542) 1.882 1.465 ( 5.160 -0.508 0.080) 5.185 1.493 ( 2.287 -2.911 0.060) 3.703 1.538 ( 4.496 -3.643 -1.561) 5.993 1.546 ( 0.507 0.928 -0.324) 1.106 1.588 ( 3.141 0.143 -0.962) 3.288 1.609 ( -0.006 -2.426 0.881) 2.581 1.640 ( -2.280 0.091 -0.595) 2.358 1.646 ( 0.694 -2.081 -0.948) 2.390 1.709 ( -0.708 0.744 -0.093) 1.032 1.747 ( 1.686 -1.543 -0.416) 2.323 1.763 ( 1.095 1.956 0.627) 2.327 1.771 ( -0.465 -1.933 0.195) 1.998 1.798 ( -0.441 0.529 0.196) 0.716 1.823 ( 2.852 0.615 -0.633) 2.985 1.828 ( 1.664 1.635 0.121) 2.336 1.862 ( -0.498 -0.028 0.851) 0.986 1.874 ( -0.390 -1.292 -0.826) 1.582 1.937 ( 0.551 0.210 0.384) 0.704 1.961 ( -1.902 1.387 -0.876) 2.512 1.981 ( -1.994 0.031 1.980) 2.811 1.990 ( -2.078 -2.059 1.763) 3.416 2.029 ( -1.514 -0.339 -1.328) 2.042 2.050 ( 1.600 0.958 1.231) 2.235 2.069 ( 0.875 1.409 -0.688) 1.796 2.096 ( 1.177 0.882 -0.152) 1.479 2.172 ( -0.306 -0.738 -0.796) 1.128 2.206 ( 2.790 -0.666 -0.361) 2.891 2.260 ( 0.683 -0.846 0.729) 1.309 2.273 ( -0.417 -0.375 -0.724) 0.916 2.358 ( 2.429 0.375 1.570) 2.916 2.397 ( 1.859 0.466 -2.164) 2.891 2.460 ( -2.339 0.593 2.570) 3.525 2.532 ( -0.199 -0.561 -0.448) 0.745 2.611 ( 0.840 0.422 0.176) 0.956 2.665 ( 3.942 1.770 -1.796) 4.680 2.705 ( 0.665 1.776 -2.432) 3.084 2.709 ( 3.191 0.993 0.607) 3.397 2.804 ( -2.801 1.841 0.020) 3.352 2.872 ( 1.150 0.548 -1.909) 2.295 2.878 ( -0.687 -0.003 2.848) 2.929 2.933 ( 1.454 1.269 0.136) 1.935 2.938 ( 0.031 0.933 -0.173) 0.949 2.957 ( 0.107 1.537 -0.179) 1.551 2.996 ( -0.443 0.784 0.313) 0.953 3.054 ( 0.981 0.324 -1.208) 1.589 3.086 ( 0.261 -0.349 -3.531) 3.558 3.107 ( 0.253 0.763 -2.323) 2.458 3.125 ( -4.382 0.112 -0.054) 4.384 3.167 ( -0.370 -0.499 1.483) 1.608 3.220 ( -1.797 -3.233 -1.724) 4.081 3.259 ( -0.843 -1.641 2.692) 3.263 3.271 ( -2.180 -1.055 2.530) 3.503 3.286 ( -0.498 -1.245 -1.034) 1.693 3.325 ( -1.030 0.224 -0.265) 1.087 3.347 ( 0.644 -0.665 -1.309) 1.603 3.383 ( 0.990 -2.488 1.841) 3.250 3.416 ( -0.647 -2.015 0.405) 2.154 3.433 ( 1.746 -1.815 -2.692) 3.686 3.477 ( 1.559 -0.524 2.219) 2.762 3.482 ( -2.792 -3.100 -2.250) 4.740 3.550 ( 0.307 -0.273 0.429) 0.594 3.571 ( 1.283 -1.820 0.996) 2.439 3.601 ( -2.470 -0.430 2.755) 3.726 3.636 ( -3.401 -2.337 1.906) 4.546 3.672 ( -3.005 -2.082 -0.665) 3.716 3.685 ( 0.682 0.395 1.255) 1.482 3.715 ( 0.980 -0.469 0.286) 1.124 3.731 ( 0.655 -2.603 1.637) 3.144 3.760 ( 0.049 -2.780 -2.397) 3.671 3.844 ( 0.303 -2.041 0.871) 2.239 3.849 ( 0.184 0.137 1.305) 1.325 3.881 ( 0.989 -1.173 1.199) 1.947 3.897 ( -0.766 0.337 0.192) 0.859 3.906 ( -0.894 -0.467 -2.825) 3.000 3.921 ( 0.192 1.587 -1.864) 2.455 3.948 ( 1.189 -0.639 -1.529) 2.040 3.980 ( -0.220 1.720 -0.449) 1.791 4.020 ( 0.200 -1.178 3.279) 3.490 4.065 ( 1.253 0.664 1.400) 1.993 4.085 ( -0.004 -0.085 1.539) 1.541 4.123 ( 1.189 1.115 -0.203) 1.643 4.184 ( -0.111 2.058 0.432) 2.106 4.205 ( 0.931 1.983 -0.105) 2.193 4.224 ( 0.386 1.307 -0.863) 1.613 4.248 ( 0.891 1.393 -1.694) 2.367 4.258 ( -0.290 -1.155 -0.417) 1.262 4.280 ( -0.038 0.713 1.195) 1.392 4.310 ( -0.991 -1.296 0.762) 1.801 4.312 ( -0.371 -0.773 -0.219) 0.885 4.319 ( 0.564 0.665 -0.539) 1.025 4.367 ( -1.560 0.328 -0.024) 1.594 4.376 ( -0.293 -2.005 -1.886) 2.768 4.389 ( 0.533 -0.944 0.628) 1.252 4.418 ( -1.865 0.952 0.380) 2.128 4.432 ( 1.443 1.972 0.999) 2.640 4.446 ( -1.448 2.327 0.598) 2.805 4.469 ( -1.321 0.456 -1.863) 2.329 4.493 ( -1.270 1.198 1.092) 2.060 4.502 ( 2.648 -0.044 0.418) 2.682 4.544 ( 1.693 2.203 -0.275) 2.792 4.569 ( 0.831 0.980 -0.853) 1.542 4.606 ( -2.097 -1.708 0.954) 2.868 4.621 ( 0.553 -1.640 1.200) 2.106 4.646 ( -0.626 0.074 -0.157) 0.649 4.652 ( -0.560 0.243 0.409) 0.735 4.669 ( 0.613 0.679 0.569) 1.077 4.686 ( 0.017 1.863 -0.018) 1.863 4.691 ( -0.095 0.595 0.247) 0.651 4.720 ( -0.769 0.103 -1.271) 1.489 4.745 ( 0.071 -0.833 -1.238) 1.494 4.761 ( -0.651 -0.854 0.182) 1.089 4.764 ( 1.468 -0.347 -0.508) 1.592 4.801 ( 0.125 -1.203 -0.338) 1.256 4.809 ( -0.679 -0.079 -0.870) 1.107 4.830 ( -0.433 -0.087 0.711) 0.836 4.853 ( -1.487 -0.222 -0.944) 1.775 4.878 ( 1.258 -0.728 0.946) 1.734 4.886 ( 0.077 -0.858 1.017) 1.333 4.922 ( -0.246 -1.009 -0.755) 1.284 4.949 ( -0.688 -1.220 -0.543) 1.502 4.956 ( 0.303 0.394 0.184) 0.531 4.991 ( -0.135 -0.374 0.934) 1.015 4.997 ( -0.468 0.286 0.086) 0.555 5.009 ( -0.233 0.431 1.240) 1.333 5.046 ( 0.095 1.009 -0.725) 1.247 5.071 ( 0.031 0.505 -0.017) 0.507 5.075 ( -0.362 1.295 -1.843) 2.281 5.101 ( -0.453 -0.109 -0.815) 0.939 5.110 ( -1.076 0.539 0.602) 1.345 5.151 ( 1.759 -1.261 0.439) 2.208 5.168 ( 1.370 -0.540 -0.333) 1.509 5.206 ( 0.206 -0.481 1.181) 1.291 5.229 ( 0.456 -0.151 -0.684) 0.836 5.317 ( 0.241 -0.511 0.231) 0.610 5.322 ( 0.000 -1.125 -0.102) 1.129 5.389 ( 0.154 -2.082 0.957) 2.297 5.414 ( 0.020 -1.768 -1.081) 2.073 ======================= Grid point 27 (15/20) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-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 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( -2.190 7.606 4.546) 9.127 0.516 ( 4.452 6.394 5.216) 9.376 0.541 ( 0.471 2.936 1.282) 3.238 0.654 ( -0.722 2.758 -3.563) 4.564 0.737 ( -1.115 -1.443 -2.835) 3.371 0.769 ( 0.708 1.272 -3.271) 3.581 0.806 ( -0.321 -0.362 3.216) 3.252 0.849 ( -0.546 3.138 0.129) 3.188 0.901 ( 4.639 0.031 0.925) 4.731 0.912 ( -3.047 4.335 -2.029) 5.674 0.928 ( -0.703 1.440 1.528) 2.215 0.937 ( 0.614 1.003 -0.006) 1.177 0.972 ( -3.045 1.434 -2.996) 4.505 0.983 ( -2.621 1.419 -2.008) 3.593 1.025 ( -0.280 1.995 2.335) 3.084 1.060 ( 3.091 1.546 0.087) 3.457 1.082 ( 0.174 1.265 0.382) 1.333 1.117 ( -1.170 -0.386 0.829) 1.485 1.118 ( -0.942 -0.288 2.211) 2.420 1.168 ( 2.794 -3.607 0.502) 4.591 1.183 ( -0.359 -1.305 -0.868) 1.608 1.213 ( -1.329 -1.899 -0.838) 2.465 1.250 ( 1.612 0.327 1.483) 2.214 1.273 ( -0.567 1.045 -0.958) 1.527 1.326 ( 3.316 -0.553 0.551) 3.407 1.338 ( -1.190 0.329 -0.228) 1.256 1.351 ( 0.354 -0.764 0.896) 1.230 1.371 ( -0.604 0.193 0.456) 0.781 1.395 ( -0.551 -3.597 -1.732) 4.030 1.422 ( 0.241 -2.092 -0.061) 2.107 1.441 ( -1.016 -0.026 -1.746) 2.020 1.450 ( -0.784 -0.362 -1.346) 1.599 1.488 ( 0.468 -2.345 0.840) 2.535 1.519 ( -1.289 -1.059 -0.944) 1.917 1.542 ( 0.594 -4.301 0.051) 4.342 1.573 ( 0.619 -2.671 -1.532) 3.141 1.608 ( -0.651 -1.206 0.499) 1.459 1.613 ( 0.774 0.718 0.144) 1.066 1.672 ( 3.298 -0.276 2.357) 4.063 1.713 ( -1.766 -2.992 -1.317) 3.716 1.752 ( -0.906 -3.041 1.632) 3.568 1.760 ( 0.168 0.276 1.223) 1.265 1.788 ( 1.215 -2.228 2.075) 3.278 1.798 ( 0.245 -1.123 1.329) 1.757 1.816 ( -0.343 -0.194 -0.607) 0.724 1.833 ( 1.668 0.713 -0.829) 1.994 1.840 ( -1.646 -0.807 0.116) 1.837 1.869 ( -0.592 1.392 -1.262) 1.970 1.904 ( -2.002 -1.758 -0.380) 2.691 1.929 ( -0.199 -1.290 0.571) 1.425 1.942 ( -0.157 -1.690 -1.801) 2.475 1.982 ( 0.587 0.761 -2.555) 2.730 2.028 ( 0.608 2.021 2.269) 3.099 2.064 ( -1.193 -1.955 1.509) 2.743 2.090 ( 0.899 1.577 -1.802) 2.558 2.106 ( 0.059 0.195 -2.775) 2.783 2.199 ( 1.025 1.665 0.812) 2.117 2.229 ( -2.258 0.347 -0.848) 2.437 2.290 ( 1.017 -0.182 0.231) 1.058 2.299 ( 1.521 0.856 0.087) 1.747 2.386 ( -0.687 -1.031 1.587) 2.013 2.417 ( -0.650 -1.162 -1.133) 1.748 2.456 ( 1.316 0.158 1.310) 1.863 2.485 ( -0.887 -0.700 -0.922) 1.459 2.711 ( 1.913 2.988 2.775) 4.505 2.761 ( -0.405 1.919 -0.889) 2.154 2.781 ( 2.586 -0.007 0.038) 2.586 2.805 ( -1.586 1.649 0.851) 2.441 2.823 ( -3.241 0.488 -0.991) 3.424 2.855 ( 1.932 -0.793 -1.462) 2.549 2.910 ( 0.651 2.588 -0.300) 2.685 2.920 ( -2.189 0.092 1.809) 2.842 2.927 ( 1.169 2.474 -1.204) 2.989 2.978 ( 0.516 1.821 -1.131) 2.205 3.001 ( 0.708 0.924 1.287) 1.735 3.037 ( -1.050 2.799 -0.992) 3.150 3.091 ( 1.170 -0.444 0.793) 1.481 3.122 ( -2.523 1.446 2.251) 3.677 3.134 ( -0.812 0.044 -2.545) 2.672 3.182 ( 2.575 1.044 0.475) 2.818 3.194 ( -1.890 0.146 -0.361) 1.930 3.210 ( -0.624 -0.115 0.886) 1.090 3.239 ( 1.693 -1.153 0.089) 2.050 3.252 ( -0.637 -1.590 -2.577) 3.094 3.286 ( -1.404 -2.686 0.835) 3.144 3.306 ( -0.357 -2.939 -0.872) 3.086 3.319 ( 0.507 -1.997 -0.077) 2.062 3.330 ( -1.422 -2.028 3.831) 4.561 3.362 ( 3.681 -2.272 -3.661) 5.667 3.423 ( -0.524 -1.895 -2.282) 3.012 3.477 ( -0.743 -2.071 2.299) 3.182 3.478 ( 1.361 -1.940 2.126) 3.184 3.533 ( -2.791 -1.028 -0.093) 2.975 3.539 ( 1.224 -1.448 -2.284) 2.968 3.572 ( 1.544 -3.932 -0.301) 4.235 3.596 ( 0.209 -2.550 -2.309) 3.447 3.651 ( -0.420 -4.340 1.062) 4.488 3.692 ( -0.097 -3.234 -2.293) 3.966 3.711 ( -0.905 -0.276 1.114) 1.462 3.732 ( 0.286 -1.298 -0.197) 1.343 3.842 ( -1.576 0.354 2.279) 2.794 3.859 ( 0.482 0.095 1.136) 1.238 3.877 ( 0.633 -0.383 1.071) 1.302 3.884 ( 0.731 0.412 0.870) 1.209 3.916 ( -0.479 -1.129 -1.044) 1.610 3.927 ( 0.898 -1.512 1.326) 2.203 3.937 ( -0.106 0.037 -1.233) 1.238 3.954 ( -0.085 -0.838 0.050) 0.843 4.058 ( -0.619 0.405 2.506) 2.612 4.089 ( -1.719 1.545 0.667) 2.406 4.117 ( 0.876 1.946 -0.761) 2.266 4.144 ( 0.939 -0.032 -1.830) 2.057 4.212 ( 0.063 0.036 0.690) 0.694 4.214 ( -0.196 -0.783 -0.064) 0.809 4.229 ( -0.502 -0.059 0.700) 0.864 4.250 ( 0.344 -0.169 -1.262) 1.319 4.273 ( 0.371 0.738 0.026) 0.826 4.279 ( -0.467 -0.232 0.362) 0.635 4.282 ( -0.215 -0.494 1.058) 1.187 4.304 ( 0.633 -1.064 1.073) 1.639 4.318 ( 0.093 -0.469 0.775) 0.911 4.344 ( -0.094 0.570 -0.372) 0.687 4.372 ( 1.236 1.261 0.403) 1.811 4.379 ( -1.473 0.525 -0.074) 1.566 4.446 ( -0.093 1.476 0.413) 1.536 4.454 ( 0.081 1.477 -0.336) 1.517 4.464 ( -0.705 1.677 0.188) 1.829 4.490 ( 0.660 0.892 -0.047) 1.111 4.510 ( 0.302 1.416 -0.333) 1.486 4.539 ( 0.241 1.811 -0.898) 2.036 4.557 ( 0.402 -0.137 2.864) 2.895 4.588 ( -0.581 2.233 0.366) 2.336 4.616 ( 0.533 0.040 -0.552) 0.769 4.628 ( -0.585 0.059 -1.461) 1.575 4.641 ( -0.443 0.132 0.334) 0.571 4.653 ( -0.033 1.440 0.137) 1.447 4.667 ( -0.742 -0.366 0.988) 1.289 4.681 ( -0.979 -0.276 0.061) 1.019 4.695 ( 1.714 -0.194 -0.451) 1.783 4.721 ( 0.015 -1.386 -1.678) 2.176 4.734 ( 0.219 1.109 0.618) 1.288 4.768 ( 0.257 0.989 0.271) 1.058 4.777 ( -0.447 0.947 -0.896) 1.378 4.789 ( -0.033 0.564 -2.343) 2.410 4.821 ( -0.510 0.375 0.981) 1.167 4.838 ( 0.645 0.276 -0.146) 0.717 4.851 ( 0.331 -0.222 0.135) 0.421 4.867 ( -0.776 -0.257 -1.088) 1.361 4.891 ( 0.125 -0.320 1.299) 1.344 4.905 ( 0.585 -0.540 0.110) 0.804 4.919 ( 0.537 -0.558 -0.193) 0.798 4.938 ( -0.392 -1.234 -0.937) 1.598 4.981 ( -0.014 -0.506 1.403) 1.491 4.999 ( 0.157 0.309 -0.203) 0.402 5.024 ( -0.107 -1.791 -0.308) 1.821 5.025 ( -0.221 0.649 -0.213) 0.718 5.085 ( 0.671 0.534 0.027) 0.858 5.091 ( -0.358 0.169 -0.789) 0.882 5.112 ( 0.192 0.325 0.528) 0.650 5.116 ( -0.529 0.505 0.205) 0.759 5.154 ( 1.072 -0.383 0.870) 1.433 5.159 ( -0.294 0.819 0.182) 0.889 5.216 ( -0.319 0.819 0.159) 0.893 5.238 ( -0.314 0.937 -1.486) 1.784 5.290 ( 0.435 -1.902 0.838) 2.123 5.307 ( -0.169 -1.560 -0.579) 1.673 5.341 ( -0.123 -2.728 1.019) 2.915 5.368 ( -0.114 -2.805 -1.180) 3.045 ======================= Grid point 28 (16/20) ======================= q-point: ( 0.33 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-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 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 5.262 5.205 0.882) 7.454 0.570 ( 1.021 3.393 0.099) 3.544 0.652 ( 1.173 3.847 -2.860) 4.935 0.676 ( 2.679 2.949 0.341) 3.998 0.700 ( -7.785 5.282 -1.685) 9.557 0.740 ( 2.796 2.295 2.673) 4.498 0.796 ( -1.151 6.480 0.237) 6.586 0.821 ( -1.470 -0.182 -1.743) 2.288 0.857 ( 0.899 0.683 1.676) 2.020 0.863 ( 1.635 3.820 0.191) 4.159 0.908 ( 0.170 2.191 0.183) 2.206 0.960 ( 1.473 -1.835 -0.730) 2.464 0.971 ( -0.766 -2.165 1.140) 2.564 1.003 ( -1.216 -2.767 0.657) 3.093 1.007 ( -2.946 -1.107 -2.513) 4.027 1.062 ( -2.711 -2.135 -1.680) 3.838 1.099 ( 1.163 -1.531 2.089) 2.839 1.116 ( 2.073 0.832 -0.161) 2.239 1.157 ( 3.280 -0.494 1.730) 3.742 1.179 ( 1.215 -2.311 0.112) 2.613 1.215 ( 1.681 -0.318 1.168) 2.071 1.261 ( 3.152 -0.550 -0.482) 3.236 1.279 ( 1.111 -1.328 1.195) 2.103 1.291 ( 1.238 -0.064 -0.086) 1.243 1.314 ( 0.234 -1.232 -0.105) 1.258 1.345 ( -1.590 -1.025 0.842) 2.071 1.361 ( -0.054 -1.619 0.335) 1.655 1.391 ( -0.041 0.957 -1.125) 1.478 1.401 ( 0.561 1.541 0.266) 1.661 1.409 ( -2.521 -1.658 -2.414) 3.864 1.435 ( -2.169 -0.174 0.365) 2.207 1.462 ( 2.592 -0.335 2.978) 3.962 1.489 ( 2.290 0.288 -0.275) 2.324 1.503 ( 1.769 0.712 -0.938) 2.125 1.533 ( -2.800 -0.629 -3.248) 4.334 1.579 ( 1.169 -0.151 0.510) 1.284 1.597 ( -0.383 -0.872 0.272) 0.991 1.624 ( -1.306 1.725 -0.193) 2.172 1.649 ( -0.562 -4.240 -1.906) 4.682 1.674 ( -3.004 -2.487 0.042) 3.900 1.722 ( 0.255 -2.815 2.383) 3.698 1.776 ( -1.532 -1.133 0.058) 1.907 1.783 ( -0.316 -0.727 3.281) 3.376 1.803 ( -0.744 0.558 -1.136) 1.468 1.817 ( 0.456 -2.174 -0.720) 2.335 1.836 ( 0.498 -0.323 0.479) 0.763 1.846 ( -0.114 0.496 -0.154) 0.532 1.866 ( -0.871 4.673 0.023) 4.754 1.885 ( 0.773 -2.797 1.750) 3.389 1.910 ( 0.185 -2.011 0.608) 2.109 1.964 ( 2.026 -2.427 -1.346) 3.436 1.999 ( 0.859 -0.871 -1.141) 1.672 2.034 ( -0.926 -1.064 1.492) 2.054 2.048 ( 0.434 -1.445 -0.491) 1.587 2.067 ( -0.499 1.885 -1.744) 2.616 2.099 ( -2.139 -0.242 -0.276) 2.171 2.179 ( -0.729 1.751 0.393) 1.936 2.217 ( 0.444 0.073 1.199) 1.281 2.268 ( -3.072 0.519 -2.144) 3.782 2.293 ( -1.468 0.600 -1.896) 2.471 2.360 ( -0.295 1.339 1.617) 2.120 2.384 ( -1.235 -0.846 -0.074) 1.498 2.493 ( 1.281 -0.925 1.045) 1.894 2.496 ( 0.557 -0.751 0.820) 1.243 2.655 ( -3.747 1.363 1.291) 4.191 2.697 ( -3.408 1.948 -3.299) 5.128 2.734 ( -1.511 2.518 -0.797) 3.043 2.756 ( -0.814 2.109 -1.924) 2.968 2.850 ( 0.920 2.360 0.294) 2.550 2.891 ( 1.812 -2.092 0.719) 2.860 2.909 ( -0.586 1.375 -2.000) 2.497 2.921 ( -0.015 0.440 0.287) 0.525 2.953 ( 2.495 0.151 -0.300) 2.518 2.980 ( -1.255 0.873 1.276) 1.991 2.997 ( -2.846 2.063 0.037) 3.515 3.024 ( -1.490 -0.393 0.023) 1.541 3.085 ( -0.966 0.134 -0.494) 1.094 3.108 ( 1.576 0.549 0.266) 1.689 3.132 ( 2.440 -2.506 -0.970) 3.630 3.175 ( 0.984 1.412 -1.598) 2.348 3.194 ( 0.301 0.708 -1.785) 1.944 3.245 ( -0.282 -1.140 1.317) 1.765 3.270 ( -0.307 -1.334 -0.437) 1.437 3.277 ( 0.419 -1.306 2.574) 2.917 3.285 ( 0.706 -0.912 -1.546) 1.929 3.321 ( 1.958 -3.135 0.335) 3.711 3.331 ( 2.647 0.398 0.908) 2.826 3.350 ( 0.328 -1.295 -0.949) 1.638 3.432 ( 2.603 0.300 0.269) 2.634 3.441 ( -0.158 -0.760 0.338) 0.847 3.466 ( 0.595 -0.715 0.000) 0.931 3.498 ( 2.048 -3.209 3.934) 5.475 3.546 ( -1.386 0.369 -1.368) 1.982 3.558 ( 2.863 -4.289 2.728) 5.834 3.609 ( 0.139 -4.066 -3.171) 5.158 3.616 ( 1.531 -2.524 2.534) 3.891 3.634 ( -1.714 -3.382 -0.500) 3.824 3.692 ( 1.818 -3.017 -2.809) 4.505 3.705 ( -0.163 -0.440 -0.251) 0.533 3.735 ( -0.068 -1.077 0.092) 1.083 3.792 ( -1.376 -1.180 3.386) 3.841 3.851 ( -3.040 -2.331 2.559) 4.606 3.861 ( 0.343 -0.680 -2.216) 2.344 3.876 ( -0.820 -2.060 -1.127) 2.488 3.891 ( -0.136 1.302 0.959) 1.623 3.929 ( -0.208 0.020 -1.451) 1.466 3.964 ( 1.261 0.630 0.186) 1.422 4.000 ( 1.291 0.693 1.237) 1.918 4.023 ( -1.250 -1.062 0.241) 1.658 4.047 ( -1.442 0.487 1.611) 2.216 4.105 ( -0.476 0.769 -0.213) 0.929 4.128 ( -1.102 0.333 -0.424) 1.226 4.202 ( 0.099 -0.759 -0.313) 0.827 4.230 ( -0.778 -0.188 -0.371) 0.882 4.235 ( 1.046 1.390 0.197) 1.751 4.263 ( 1.002 0.122 -0.577) 1.163 4.268 ( -0.504 -0.018 -0.087) 0.512 4.271 ( -0.014 0.431 -0.045) 0.434 4.305 ( -0.558 -1.175 0.374) 1.353 4.307 ( 0.629 -0.404 0.341) 0.822 4.328 ( 0.457 0.466 0.338) 0.735 4.345 ( -0.133 0.418 0.219) 0.491 4.382 ( 1.530 1.451 -0.586) 2.189 4.413 ( 0.861 1.158 0.518) 1.533 4.419 ( 0.249 0.198 0.039) 0.321 4.458 ( 0.423 3.296 0.925) 3.450 4.479 ( 0.600 1.094 0.917) 1.548 4.506 ( 0.029 1.147 -0.343) 1.198 4.515 ( 0.105 1.450 -1.016) 1.774 4.542 ( 0.003 1.514 -0.120) 1.519 4.552 ( -0.810 0.573 1.745) 2.007 4.588 ( -2.095 -0.797 -0.206) 2.251 4.607 ( 0.616 1.126 -0.004) 1.284 4.613 ( -0.391 1.522 -0.667) 1.706 4.625 ( 1.356 -1.714 0.844) 2.343 4.646 ( -0.898 -0.378 0.729) 1.216 4.659 ( 0.400 -0.404 0.134) 0.584 4.689 ( 0.183 -1.074 -0.503) 1.200 4.722 ( 0.333 0.737 -2.372) 2.506 4.728 ( 0.174 0.734 -0.184) 0.777 4.742 ( 0.255 -0.651 1.775) 1.908 4.758 ( -0.241 0.326 -0.114) 0.422 4.765 ( -0.139 2.512 -1.147) 2.765 4.786 ( -1.192 0.717 0.069) 1.393 4.808 ( 0.670 0.165 -1.245) 1.424 4.832 ( -1.205 -0.058 -0.185) 1.221 4.848 ( 0.099 -0.769 -0.604) 0.983 4.867 ( -0.057 -1.174 0.426) 1.251 4.882 ( -0.121 0.030 0.889) 0.897 4.909 ( -0.588 -0.238 -1.300) 1.447 4.937 ( 0.650 -1.704 0.040) 1.824 4.948 ( 1.049 -0.180 -0.491) 1.172 4.978 ( -0.064 0.065 1.731) 1.733 5.008 ( 0.037 -0.225 -0.439) 0.495 5.017 ( -0.007 0.403 0.083) 0.412 5.031 ( 0.344 -1.000 -0.199) 1.076 5.082 ( -0.477 0.387 0.192) 0.643 5.095 ( 0.040 -0.780 -0.589) 0.978 5.105 ( -0.030 0.446 0.002) 0.447 5.116 ( 0.026 -0.201 0.140) 0.247 5.156 ( 0.118 1.608 0.085) 1.614 5.178 ( 0.015 1.332 -0.808) 1.558 5.206 ( 0.159 0.278 1.013) 1.063 5.221 ( -0.669 0.973 -0.574) 1.313 5.297 ( -0.050 -1.583 0.369) 1.627 5.300 ( -0.217 -1.356 -0.590) 1.495 5.337 ( -0.096 -3.003 1.411) 3.320 5.366 ( -0.018 -2.828 -1.061) 3.021 ======================= Grid point 29 (17/20) ======================= q-point: (-0.33 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-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 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( -4.263 6.514 2.693) 8.237 0.534 ( -4.101 4.441 -0.863) 6.106 0.612 ( -1.999 4.912 -0.109) 5.305 0.669 ( 3.259 0.939 0.805) 3.486 0.706 ( -0.357 2.466 -2.324) 3.407 0.768 ( 3.408 0.790 1.268) 3.721 0.813 ( -1.726 6.191 -2.184) 6.788 0.840 ( -1.361 1.769 1.404) 2.637 0.845 ( 0.433 3.426 -0.004) 3.453 0.862 ( 2.407 5.665 0.244) 6.160 0.907 ( -3.056 0.254 -2.017) 3.671 0.973 ( 1.358 -3.227 -2.038) 4.051 0.975 ( 3.077 -0.323 3.065) 4.355 1.006 ( 0.443 -0.870 -0.458) 1.078 1.024 ( 2.942 -4.875 -1.141) 5.807 1.045 ( 0.361 -1.214 -1.639) 2.072 1.096 ( 0.755 -0.938 1.227) 1.719 1.145 ( -1.174 -0.586 0.279) 1.341 1.161 ( -2.772 -3.627 0.692) 4.617 1.174 ( -3.756 0.022 0.042) 3.756 1.230 ( -3.601 -0.218 0.894) 3.716 1.240 ( -1.488 -0.182 0.030) 1.500 1.254 ( 0.178 -1.087 0.488) 1.205 1.264 ( -1.081 0.254 1.374) 1.767 1.322 ( -1.683 -0.916 2.884) 3.462 1.356 ( -1.342 0.004 -2.312) 2.674 1.371 ( -0.327 0.512 -0.229) 0.649 1.375 ( -0.167 -0.799 0.133) 0.827 1.389 ( 2.261 -0.189 -0.231) 2.280 1.432 ( 1.880 -2.402 3.223) 4.438 1.443 ( -0.558 0.250 -0.903) 1.090 1.457 ( 2.456 -0.589 -2.706) 3.702 1.483 ( -0.842 1.509 1.453) 2.257 1.503 ( -0.649 1.682 -1.521) 2.359 1.540 ( -2.092 -1.623 -2.991) 3.995 1.578 ( -0.103 -0.322 0.750) 0.822 1.599 ( 0.481 -0.362 -0.406) 0.726 1.611 ( 1.010 -0.786 1.412) 1.905 1.633 ( -0.664 -1.397 -0.476) 1.619 1.680 ( 2.419 -3.031 -0.560) 3.919 1.729 ( 1.377 -2.448 2.398) 3.693 1.754 ( -1.025 -0.848 0.025) 1.330 1.771 ( 0.909 -1.580 1.546) 2.390 1.802 ( 1.367 -0.166 1.037) 1.724 1.817 ( -0.691 0.307 -0.676) 1.014 1.834 ( -0.958 -1.887 0.664) 2.217 1.861 ( 0.161 -2.315 0.523) 2.379 1.867 ( 2.055 1.856 -0.553) 2.824 1.916 ( 0.310 -0.210 -0.254) 0.453 1.924 ( 0.452 -0.752 0.089) 0.882 1.971 ( -1.558 -0.714 -1.355) 2.185 1.998 ( -1.769 -1.955 -1.284) 2.933 2.010 ( 0.659 0.680 0.553) 1.096 2.052 ( 0.061 -0.254 0.006) 0.261 2.077 ( 0.930 -1.888 0.440) 2.150 2.093 ( 1.296 -0.310 -1.961) 2.371 2.196 ( -0.580 3.209 -0.095) 3.263 2.231 ( 2.842 1.628 -0.110) 3.277 2.242 ( 1.290 -0.434 1.714) 2.189 2.264 ( 0.147 0.182 -2.074) 2.087 2.370 ( 1.034 0.354 0.592) 1.243 2.397 ( 1.687 -0.350 -0.779) 1.891 2.469 ( -1.662 0.159 1.744) 2.415 2.511 ( -0.478 -1.444 0.729) 1.686 2.636 ( 2.269 2.084 1.175) 3.298 2.695 ( 2.933 1.548 -1.818) 3.782 2.730 ( 1.417 1.018 -0.360) 1.782 2.759 ( 1.647 3.144 -2.781) 4.509 2.848 ( -1.066 1.834 1.788) 2.775 2.892 ( -1.156 1.117 2.424) 2.909 2.901 ( -0.561 1.895 -3.078) 3.658 2.922 ( -0.499 -0.716 -0.434) 0.974 2.935 ( -0.044 -0.489 -0.632) 0.800 3.002 ( 3.324 2.136 -0.614) 3.998 3.007 ( -0.355 0.315 0.257) 0.540 3.060 ( 3.541 0.087 -0.710) 3.613 3.075 ( 1.043 -0.406 -1.545) 1.908 3.102 ( -2.419 -0.764 -0.694) 2.630 3.142 ( -3.640 0.721 0.794) 3.795 3.168 ( -0.610 0.357 -0.851) 1.106 3.188 ( 0.774 -0.718 -1.942) 2.211 3.223 ( -0.485 -0.857 1.408) 1.718 3.251 ( -1.128 -0.598 2.522) 2.827 3.265 ( -0.136 -0.771 -0.192) 0.806 3.311 ( -0.025 -1.221 0.592) 1.357 3.323 ( -0.615 -2.065 -2.748) 3.492 3.345 ( -1.179 -1.477 1.278) 2.281 3.384 ( -1.097 -1.146 1.765) 2.373 3.399 ( -1.306 -1.166 -2.303) 2.893 3.442 ( -4.021 -1.287 -0.100) 4.223 3.469 ( -0.648 -0.607 1.132) 1.438 3.521 ( 1.420 -2.782 0.987) 3.276 3.533 ( -0.673 -1.801 1.929) 2.723 3.558 ( -2.008 -3.331 1.246) 4.085 3.573 ( -2.836 -3.193 0.354) 4.285 3.627 ( -0.757 -1.969 -1.504) 2.591 3.648 ( 1.140 -3.822 1.997) 4.460 3.696 ( -0.079 -2.446 -3.503) 4.273 3.708 ( -0.639 -0.214 -0.942) 1.159 3.721 ( 1.382 -0.635 -0.050) 1.522 3.789 ( 1.655 -2.134 3.276) 4.246 3.835 ( 1.775 -1.958 2.145) 3.403 3.883 ( -0.250 0.398 -0.095) 0.479 3.886 ( 0.727 -0.705 -2.612) 2.801 3.907 ( 0.885 -0.591 -0.162) 1.077 3.929 ( 0.512 0.447 -1.810) 1.934 3.938 ( -2.066 -0.704 1.720) 2.779 3.993 ( -1.825 -0.197 2.267) 2.917 4.025 ( 3.088 1.458 -1.079) 3.581 4.076 ( 2.278 0.069 0.520) 2.337 4.087 ( -0.341 0.606 1.518) 1.669 4.130 ( 0.015 -0.443 -0.773) 0.891 4.206 ( -0.705 -0.169 -0.716) 1.019 4.219 ( 1.277 -0.798 0.679) 1.652 4.241 ( -1.024 0.334 -0.445) 1.165 4.257 ( 0.241 1.048 -0.066) 1.077 4.266 ( 0.483 0.084 -0.593) 0.770 4.283 ( -0.201 -1.091 -0.231) 1.133 4.302 ( -1.597 0.499 0.411) 1.723 4.321 ( -0.174 1.640 0.553) 1.739 4.324 ( 1.281 0.660 -0.261) 1.465 4.343 ( 0.175 -0.511 -0.046) 0.542 4.361 ( -2.805 0.269 0.468) 2.856 4.405 ( 0.352 1.420 -0.002) 1.463 4.444 ( -1.196 1.265 0.303) 1.767 4.463 ( -0.696 1.338 -0.170) 1.518 4.479 ( 0.312 1.661 1.031) 1.980 4.500 ( 0.106 0.284 0.125) 0.328 4.511 ( -1.284 1.364 1.869) 2.646 4.522 ( 0.434 2.416 -1.154) 2.712 4.579 ( 0.617 -0.961 0.786) 1.386 4.582 ( 0.889 0.824 0.116) 1.218 4.596 ( 1.208 0.054 -0.273) 1.240 4.601 ( -0.266 1.966 -0.640) 2.085 4.649 ( -0.133 -0.368 -0.379) 0.545 4.656 ( -1.045 0.005 -0.206) 1.065 4.660 ( 0.954 -1.273 1.261) 2.030 4.691 ( 0.956 -2.362 -0.908) 2.705 4.711 ( -1.072 0.357 -0.206) 1.149 4.723 ( -0.105 1.604 0.760) 1.778 4.736 ( -0.906 1.136 -1.466) 2.064 4.760 ( -0.115 0.723 -0.243) 0.771 4.780 ( 1.064 0.960 -0.948) 1.718 4.783 ( 0.496 0.052 0.113) 0.512 4.809 ( 0.195 -0.409 -1.273) 1.351 4.831 ( 0.612 -0.009 0.250) 0.662 4.847 ( -0.336 -0.174 0.202) 0.429 4.865 ( 0.918 -0.515 0.060) 1.054 4.875 ( -0.392 -0.024 0.609) 0.725 4.903 ( -0.175 -0.389 -0.703) 0.822 4.939 ( -0.940 -0.611 0.085) 1.124 4.950 ( -0.617 -1.126 -0.331) 1.326 4.976 ( 0.103 -0.540 1.319) 1.429 5.003 ( -0.222 0.149 -0.434) 0.510 5.024 ( 0.320 0.609 0.187) 0.712 5.034 ( -0.307 -1.084 -0.241) 1.153 5.073 ( 0.046 0.066 0.019) 0.082 5.101 ( -0.410 0.159 0.107) 0.453 5.103 ( 0.633 0.141 -0.433) 0.780 5.120 ( 0.246 -0.476 -0.273) 0.601 5.150 ( -0.901 2.211 0.532) 2.446 5.164 ( -0.041 0.846 0.467) 0.967 5.213 ( 0.307 1.031 -0.044) 1.076 5.231 ( 0.824 0.445 -0.955) 1.338 5.289 ( -0.382 -1.944 0.386) 2.018 5.302 ( 0.382 -1.267 -0.100) 1.328 5.340 ( 0.222 -2.761 1.061) 2.967 5.367 ( 0.130 -2.911 -1.123) 3.123 ======================= Grid point 30 (18/20) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-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 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( -0.482 0.861 0.939) 1.362 0.559 ( -1.176 -0.593 0.811) 1.547 0.678 ( 1.904 8.863 4.293) 10.030 0.705 ( 0.809 2.919 1.431) 3.350 0.746 ( 0.967 -0.764 -3.811) 4.005 0.790 ( 1.197 -0.190 5.796) 5.921 0.817 ( -1.356 3.683 -4.342) 5.853 0.881 ( 1.651 -0.599 0.480) 1.820 0.895 ( -2.788 -2.520 -1.063) 3.906 0.907 ( -1.648 -1.103 -1.981) 2.803 0.932 ( 1.036 0.369 0.668) 1.287 0.968 ( 0.665 -1.049 -2.303) 2.617 1.015 ( -2.783 2.939 0.600) 4.092 1.046 ( -0.636 1.056 -0.912) 1.533 1.054 ( 0.160 1.128 1.279) 1.713 1.060 ( -0.119 0.236 1.429) 1.453 1.087 ( 0.095 1.020 -1.596) 1.896 1.117 ( 0.682 2.429 -1.643) 3.011 1.135 ( 0.719 -1.066 1.115) 1.702 1.152 ( -1.207 2.020 -0.155) 2.358 1.176 ( 2.195 -0.275 1.247) 2.540 1.185 ( -0.661 0.003 -0.611) 0.900 1.260 ( -0.218 -0.437 1.351) 1.437 1.272 ( 0.921 -3.082 0.325) 3.233 1.286 ( -0.702 1.208 0.924) 1.675 1.316 ( -1.678 -1.652 1.065) 2.584 1.335 ( 0.949 0.551 -0.674) 1.288 1.354 ( 0.842 -1.489 -1.971) 2.610 1.402 ( 0.127 1.391 0.552) 1.502 1.421 ( 1.513 0.611 -0.306) 1.660 1.430 ( -0.953 -1.129 -0.527) 1.569 1.456 ( -0.086 0.820 -1.613) 1.811 1.467 ( 0.609 -1.608 0.210) 1.732 1.485 ( -0.471 -3.293 -2.106) 3.937 1.522 ( 0.009 1.728 1.354) 2.195 1.542 ( -1.045 -1.359 -0.688) 1.847 1.588 ( -0.154 0.110 1.848) 1.858 1.622 ( -0.275 2.666 -1.023) 2.869 1.642 ( 0.554 -4.017 2.675) 4.858 1.663 ( 0.979 -1.021 1.032) 1.751 1.696 ( -0.189 -1.913 -0.193) 1.932 1.716 ( 0.229 -3.020 -1.460) 3.362 1.758 ( 0.168 -1.041 1.797) 2.084 1.777 ( 1.588 -2.606 1.828) 3.557 1.790 ( -0.671 1.197 0.761) 1.570 1.832 ( -1.299 -2.398 -0.750) 2.829 1.854 ( 0.957 3.054 -1.857) 3.700 1.884 ( -0.859 2.363 -1.675) 3.021 1.902 ( 0.101 -0.324 0.714) 0.791 1.923 ( 0.422 0.276 -0.858) 0.995 1.926 ( -0.715 -0.802 0.172) 1.089 1.959 ( -0.049 -3.073 -1.944) 3.637 2.052 ( 0.181 1.343 1.519) 2.036 2.055 ( -0.450 1.234 1.412) 1.929 2.089 ( 0.793 -0.669 -2.070) 2.316 2.107 ( -0.688 -1.139 -1.598) 2.080 2.248 ( 1.168 1.915 1.302) 2.594 2.257 ( -1.429 2.352 -0.176) 2.758 2.279 ( 1.297 -0.443 -0.060) 1.372 2.304 ( -1.287 -0.659 -1.955) 2.432 2.361 ( 1.079 -0.369 0.750) 1.364 2.388 ( -0.413 -1.957 -1.222) 2.344 2.465 ( 0.250 0.599 0.766) 1.004 2.475 ( -0.290 -0.464 -0.048) 0.550 2.759 ( 1.199 1.547 2.430) 3.120 2.768 ( 1.153 0.021 1.377) 1.796 2.804 ( -1.162 1.033 -0.003) 1.555 2.816 ( -3.585 -0.503 -1.331) 3.857 2.824 ( -1.104 0.499 -0.343) 1.259 2.835 ( 3.443 -0.937 -0.992) 3.704 2.927 ( -0.470 1.195 2.713) 3.001 2.949 ( 1.225 -0.055 1.311) 1.795 2.983 ( 0.090 2.482 -0.762) 2.598 3.002 ( -0.846 0.469 -1.565) 1.840 3.039 ( 1.022 2.568 1.704) 3.247 3.075 ( -1.857 -0.577 -0.295) 1.967 3.095 ( 0.643 1.818 -0.637) 2.031 3.126 ( 0.361 -0.976 -1.883) 2.152 3.142 ( -1.677 0.879 1.979) 2.739 3.166 ( -0.770 -0.969 1.541) 1.976 3.195 ( -0.183 -0.265 0.027) 0.323 3.214 ( -0.178 -0.336 0.399) 0.551 3.228 ( -1.150 -1.486 0.911) 2.088 3.242 ( 1.537 1.028 -0.758) 1.998 3.248 ( 0.793 -0.388 -0.420) 0.977 3.271 ( 0.895 -2.447 -0.743) 2.709 3.283 ( 0.152 0.377 0.582) 0.710 3.315 ( 1.352 -2.064 -0.216) 2.477 3.353 ( -1.018 3.032 -2.570) 4.103 3.387 ( 0.692 -1.290 -3.436) 3.735 3.443 ( -0.361 -1.124 0.851) 1.455 3.455 ( -0.634 -0.388 1.382) 1.569 3.482 ( -0.653 -2.342 -1.797) 3.024 3.503 ( 1.869 -2.600 -2.531) 4.082 3.533 ( 0.908 -0.507 1.250) 1.626 3.559 ( 0.280 -2.653 -0.739) 2.769 3.588 ( -1.298 0.145 0.666) 1.466 3.622 ( -0.416 -3.058 -1.529) 3.444 3.712 ( -0.142 0.324 0.663) 0.751 3.720 ( 0.178 -0.466 0.210) 0.541 3.854 ( -0.827 1.006 1.857) 2.268 3.864 ( 0.626 0.448 0.869) 1.161 3.872 ( -1.142 0.144 0.506) 1.258 3.883 ( -0.953 -0.693 2.550) 2.809 3.884 ( 1.989 -1.559 0.849) 2.666 3.895 ( -0.246 -1.535 -0.016) 1.555 3.937 ( -0.360 0.212 -1.572) 1.627 3.944 ( 0.583 -0.375 -1.856) 1.981 4.078 ( -0.944 1.498 1.754) 2.492 4.101 ( -1.259 -0.424 0.753) 1.526 4.138 ( 1.282 0.462 -0.302) 1.396 4.145 ( 1.306 -0.361 -0.471) 1.434 4.200 ( -1.190 0.057 -0.522) 1.301 4.205 ( 0.880 -0.525 -0.024) 1.025 4.237 ( 0.789 0.129 -0.421) 0.903 4.240 ( -0.570 -0.237 -0.342) 0.706 4.265 ( 0.034 -0.543 -0.004) 0.544 4.267 ( -0.718 -0.592 0.126) 0.939 4.277 ( 0.296 0.047 0.136) 0.329 4.286 ( -0.241 -0.904 -0.565) 1.093 4.340 ( -0.707 1.767 2.465) 3.114 4.358 ( -0.393 0.053 1.659) 1.705 4.394 ( 0.494 0.741 -0.127) 0.899 4.395 ( 0.986 0.716 0.187) 1.233 4.462 ( -0.993 0.683 -0.049) 1.207 4.471 ( -0.379 0.116 -0.156) 0.426 4.484 ( 0.919 0.614 -0.296) 1.144 4.498 ( 0.193 -0.518 -0.788) 0.963 4.531 ( 0.133 1.240 2.605) 2.888 4.548 ( 0.420 -0.623 3.353) 3.436 4.579 ( 0.078 1.965 -0.318) 1.992 4.612 ( -0.325 -1.099 -0.456) 1.234 4.617 ( -0.037 1.081 -1.136) 1.569 4.628 ( -0.652 -0.035 -0.801) 1.033 4.651 ( -0.732 -0.459 1.142) 1.432 4.658 ( -1.493 -0.432 0.490) 1.629 4.675 ( 1.890 1.027 -0.712) 2.266 4.683 ( -1.211 1.063 -0.801) 1.800 4.692 ( 1.611 -0.204 -0.860) 1.838 4.699 ( 0.260 -0.710 -0.660) 1.004 4.756 ( -0.005 1.079 0.272) 1.113 4.772 ( 0.249 -0.386 0.197) 0.500 4.796 ( -0.030 0.775 -1.651) 1.824 4.801 ( -0.153 0.420 -2.436) 2.476 4.827 ( 0.357 0.489 0.583) 0.841 4.836 ( 0.392 -0.282 0.278) 0.557 4.848 ( -0.873 -0.273 -0.951) 1.320 4.856 ( -0.479 -0.861 -1.061) 1.448 4.891 ( 0.230 0.540 0.992) 1.153 4.901 ( -0.408 -0.089 0.775) 0.880 4.919 ( 0.995 -0.033 -0.863) 1.317 4.920 ( 0.154 -0.384 -1.187) 1.257 4.973 ( 0.111 -0.152 1.082) 1.098 4.983 ( 0.250 -1.197 0.078) 1.226 5.022 ( -0.404 0.836 0.247) 0.961 5.032 ( -0.284 -0.008 -0.353) 0.453 5.088 ( 0.150 0.059 0.672) 0.691 5.096 ( -0.241 0.108 0.481) 0.549 5.098 ( 0.264 -0.674 0.128) 0.735 5.106 ( -0.083 -0.599 -0.011) 0.604 5.182 ( 0.438 2.258 0.864) 2.457 5.202 ( -0.187 1.989 -0.831) 2.163 5.227 ( -0.239 -0.024 0.891) 0.922 5.255 ( 0.058 -0.589 -1.220) 1.356 5.264 ( 0.687 0.217 0.793) 1.071 5.280 ( -0.367 -0.217 -0.268) 0.504 5.294 ( -0.354 -1.930 0.463) 2.016 5.315 ( -0.079 -2.529 -1.015) 2.727 ======================= Grid point 31 (19/20) ======================= q-point: ( 0.33 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-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 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 4.079 2.635 -0.033) 4.856 0.606 ( 3.139 0.393 1.156) 3.368 0.703 ( 0.435 2.905 -1.681) 3.384 0.747 ( 0.243 2.169 1.347) 2.565 0.753 ( -0.813 2.513 -3.968) 4.766 0.787 ( -4.876 2.490 -1.579) 5.698 0.801 ( -0.186 -2.130 1.756) 2.767 0.830 ( 2.182 -1.174 2.512) 3.529 0.870 ( -0.066 -2.401 -0.891) 2.562 0.886 ( -1.236 -3.673 -2.089) 4.403 0.938 ( 0.181 5.957 -1.243) 6.088 0.969 ( 0.354 0.954 2.780) 2.960 0.975 ( -0.662 1.902 -0.451) 2.064 1.015 ( -1.035 0.383 -0.013) 1.104 1.032 ( -2.388 4.497 0.304) 5.100 1.058 ( 1.294 0.114 1.509) 1.991 1.095 ( -0.681 -2.925 0.720) 3.088 1.125 ( -0.526 -1.618 0.062) 1.703 1.126 ( -0.306 2.865 -1.765) 3.379 1.139 ( 0.213 -0.338 -0.382) 0.553 1.236 ( 3.165 1.410 1.707) 3.862 1.244 ( 2.132 -0.439 2.129) 3.045 1.266 ( 0.899 -0.192 1.344) 1.628 1.276 ( 0.942 -1.566 0.168) 1.835 1.291 ( 0.312 -0.802 0.690) 1.103 1.303 ( -0.191 -1.402 -0.063) 1.416 1.351 ( 0.453 1.025 -1.279) 1.700 1.384 ( -0.244 -1.713 -2.095) 2.717 1.431 ( -1.494 2.078 -0.274) 2.574 1.440 ( -1.435 1.899 0.295) 2.399 1.451 ( 4.312 -0.555 0.823) 4.425 1.463 ( 1.819 -1.472 -0.013) 2.340 1.473 ( 0.576 2.001 -0.902) 2.269 1.506 ( 1.116 -0.380 -1.142) 1.642 1.524 ( 2.420 -1.202 1.048) 2.899 1.559 ( -0.504 -1.681 0.216) 1.768 1.575 ( 0.985 -2.128 0.589) 2.417 1.595 ( -2.097 -3.171 1.632) 4.137 1.613 ( -0.107 2.255 -0.054) 2.258 1.664 ( -3.066 0.580 -1.229) 3.353 1.669 ( -0.520 -2.201 -0.520) 2.321 1.708 ( -1.206 -4.532 -1.633) 4.966 1.765 ( -0.917 -0.611 0.879) 1.410 1.769 ( 0.488 -0.597 1.894) 2.045 1.795 ( -0.997 -1.286 1.312) 2.090 1.807 ( 0.058 -0.549 1.753) 1.837 1.881 ( -0.503 1.922 -0.471) 2.042 1.896 ( 0.786 0.955 -2.860) 3.116 1.909 ( 3.301 1.646 -1.070) 3.841 1.934 ( 0.062 0.229 0.774) 0.809 1.944 ( 1.175 0.691 0.422) 1.427 1.963 ( 1.074 -2.616 -1.142) 3.050 2.002 ( -3.030 0.276 0.398) 3.069 2.033 ( -1.807 -1.680 -0.790) 2.591 2.064 ( -1.261 0.100 0.362) 1.316 2.089 ( -0.968 -1.056 -1.046) 1.774 2.210 ( -1.577 1.895 -0.209) 2.475 2.244 ( -2.604 -1.694 -1.732) 3.557 2.277 ( 0.890 3.856 1.118) 4.112 2.310 ( 0.573 0.266 -0.875) 1.080 2.368 ( -1.225 -0.566 -0.723) 1.531 2.373 ( -0.020 -0.380 0.105) 0.395 2.474 ( 0.872 -0.610 1.029) 1.481 2.479 ( -0.136 -0.939 1.319) 1.624 2.684 ( -3.796 1.412 0.374) 4.068 2.706 ( -3.094 -0.815 -2.353) 3.972 2.766 ( -0.507 1.435 0.747) 1.695 2.795 ( 0.342 -0.420 0.427) 0.690 2.856 ( -1.177 1.703 -2.224) 3.038 2.892 ( 2.786 0.496 0.721) 2.921 2.928 ( -2.029 0.747 -1.129) 2.439 2.951 ( 0.122 0.497 0.232) 0.562 2.956 ( 0.909 0.778 2.542) 2.809 2.972 ( -0.627 -0.440 1.481) 1.667 3.014 ( -0.538 -0.130 0.756) 0.937 3.040 ( -1.753 -1.134 0.073) 2.089 3.084 ( -0.175 1.647 -0.779) 1.830 3.102 ( -0.871 -0.087 -1.882) 2.075 3.114 ( -0.135 0.963 -0.770) 1.240 3.184 ( -1.223 -2.325 -2.220) 3.439 3.214 ( 1.109 0.644 -1.440) 1.928 3.223 ( 1.057 -1.208 1.664) 2.311 3.245 ( 1.151 0.573 2.129) 2.487 3.256 ( -0.613 -0.021 1.573) 1.688 3.292 ( 0.413 0.770 -1.425) 1.672 3.310 ( 0.351 1.455 -1.587) 2.182 3.330 ( 2.161 0.248 -1.620) 2.712 3.346 ( 1.692 -0.243 -1.966) 2.605 3.392 ( 1.512 -3.194 0.210) 3.539 3.404 ( 3.428 -3.105 0.457) 4.648 3.453 ( 2.057 0.494 1.305) 2.485 3.489 ( 2.793 1.654 2.425) 4.052 3.502 ( 1.228 -2.281 0.421) 2.624 3.532 ( 0.634 -1.907 -0.334) 2.037 3.548 ( -2.169 -0.378 1.053) 2.440 3.564 ( 1.144 -2.798 2.705) 4.057 3.603 ( 1.097 0.271 -2.901) 3.113 3.632 ( 1.319 -2.553 -2.275) 3.665 3.704 ( -0.186 0.411 -0.083) 0.459 3.718 ( -0.269 -0.888 0.036) 0.929 3.791 ( -3.175 0.721 3.214) 4.575 3.813 ( -3.615 -1.562 2.879) 4.878 3.840 ( -0.713 -1.184 -2.116) 2.527 3.841 ( -0.137 -1.092 -3.128) 3.316 3.911 ( 0.077 0.712 1.160) 1.363 3.921 ( 0.845 -0.408 0.619) 1.124 3.973 ( 1.614 0.489 0.388) 1.730 3.987 ( 2.558 -0.973 1.334) 3.045 4.034 ( -2.050 1.095 0.603) 2.401 4.051 ( -2.538 -0.434 0.814) 2.700 4.117 ( -1.284 0.563 -0.813) 1.621 4.128 ( -1.617 -0.392 -0.259) 1.684 4.192 ( 0.605 0.137 -0.705) 0.939 4.208 ( -0.088 -1.345 -0.697) 1.517 4.251 ( 0.208 0.153 0.252) 0.361 4.256 ( -0.230 -0.458 -0.030) 0.513 4.264 ( 0.162 0.356 -0.632) 0.743 4.276 ( -0.484 -0.665 -0.796) 1.144 4.294 ( 1.779 0.679 0.202) 1.914 4.306 ( 0.642 -0.258 0.218) 0.725 4.344 ( 1.191 0.739 0.906) 1.669 4.350 ( 1.091 0.045 0.807) 1.358 4.416 ( 0.582 1.512 0.479) 1.690 4.427 ( -0.178 0.286 0.614) 0.701 4.446 ( 0.742 1.879 0.305) 2.043 4.476 ( 0.526 -0.996 0.158) 1.137 4.513 ( 0.768 1.650 1.178) 2.168 4.526 ( 0.831 0.648 0.831) 1.342 4.533 ( 1.770 0.757 -0.291) 1.947 4.554 ( -0.362 -0.597 2.546) 2.640 4.567 ( -0.124 1.056 -0.284) 1.101 4.581 ( -2.616 0.667 -0.361) 2.724 4.595 ( -0.939 -1.163 0.074) 1.497 4.608 ( -2.021 -1.033 -0.193) 2.278 4.623 ( 0.153 -0.470 0.576) 0.759 4.629 ( 0.175 -1.210 -0.674) 1.396 4.661 ( -1.391 1.237 -1.781) 2.576 4.678 ( -1.109 -0.546 -1.424) 1.885 4.730 ( 2.193 0.433 0.788) 2.370 4.739 ( 1.323 -0.075 0.836) 1.567 4.763 ( 0.069 1.923 0.247) 1.940 4.772 ( -0.329 1.158 -1.145) 1.662 4.788 ( -0.998 -0.343 -0.856) 1.359 4.796 ( -0.395 0.419 -0.782) 0.971 4.819 ( 0.216 0.714 -1.806) 1.953 4.833 ( -0.865 -0.552 -1.039) 1.460 4.837 ( -0.169 0.542 0.209) 0.605 4.852 ( 0.329 -0.662 0.348) 0.817 4.891 ( 0.161 0.335 -0.079) 0.380 4.902 ( 0.644 -1.404 0.531) 1.633 4.910 ( -0.774 0.739 -0.943) 1.427 4.935 ( -0.099 -1.288 -0.751) 1.494 4.979 ( 0.101 0.243 1.229) 1.257 4.992 ( 0.236 -1.070 -0.218) 1.117 5.023 ( 0.347 0.213 0.378) 0.555 5.027 ( 0.020 0.054 0.415) 0.419 5.087 ( -0.339 0.534 0.729) 0.965 5.094 ( 0.255 0.493 -0.691) 0.887 5.104 ( 0.061 -0.818 0.278) 0.866 5.104 ( -0.017 -0.425 0.031) 0.426 5.194 ( 0.464 1.937 0.195) 2.001 5.210 ( 0.518 1.125 -0.545) 1.353 5.226 ( 0.341 1.617 0.949) 1.906 5.243 ( -1.411 1.053 -0.451) 1.817 5.267 ( 0.311 -1.808 -0.750) 1.982 5.275 ( -0.498 -0.713 0.109) 0.876 5.283 ( 0.057 -1.684 1.214) 2.076 5.312 ( -0.136 -2.601 -0.829) 2.733 ======================= Grid point 32 (20/20) ======================= q-point: (-0.33 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-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 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( -3.171 4.033 -0.742) 5.183 0.646 ( -4.795 2.123 1.128) 5.364 0.664 ( -0.202 2.283 -1.697) 2.852 0.698 ( 0.089 1.080 -0.167) 1.097 0.739 ( -0.172 0.740 0.099) 0.766 0.755 ( 0.773 0.204 1.745) 1.919 0.831 ( 2.100 -1.691 -0.616) 2.765 0.856 ( 2.169 -2.654 0.559) 3.473 0.885 ( -1.843 0.871 -1.935) 2.810 0.917 ( 0.962 -1.894 -0.980) 2.339 0.930 ( -0.065 2.287 -2.525) 3.408 0.946 ( 1.237 2.772 1.187) 3.260 0.993 ( 1.632 0.619 0.088) 1.748 1.023 ( 0.714 2.752 1.280) 3.118 1.037 ( 2.693 2.356 0.467) 3.608 1.070 ( 1.231 0.421 -0.145) 1.309 1.092 ( -1.660 -0.382 0.237) 1.720 1.104 ( -0.876 1.650 -0.452) 1.922 1.126 ( 1.110 -1.666 0.355) 2.034 1.147 ( 0.159 -1.624 -1.055) 1.943 1.232 ( -3.253 0.992 0.992) 3.542 1.238 ( -0.513 0.028 1.920) 1.988 1.251 ( -3.127 0.757 1.354) 3.490 1.269 ( -0.538 0.097 1.888) 1.966 1.308 ( -0.185 -0.275 1.192) 1.237 1.331 ( 0.306 -1.919 0.778) 2.094 1.359 ( -0.184 0.068 -2.316) 2.325 1.368 ( -1.235 -1.892 -3.615) 4.263 1.409 ( 0.954 0.635 1.719) 2.066 1.414 ( 0.224 0.076 0.217) 0.321 1.452 ( -2.253 2.540 0.270) 3.405 1.473 ( -1.104 0.622 -0.756) 1.476 1.487 ( -2.991 -0.218 -1.565) 3.383 1.509 ( -1.320 -1.933 0.204) 2.349 1.539 ( -0.852 0.990 1.494) 1.984 1.567 ( -0.531 -1.598 -1.140) 2.034 1.583 ( 0.936 -0.302 0.997) 1.400 1.594 ( 1.796 -1.317 0.036) 2.227 1.618 ( 0.253 0.657 -0.463) 0.843 1.635 ( 0.282 -0.661 1.192) 1.392 1.669 ( 2.272 -2.708 -0.821) 3.629 1.683 ( 1.048 -4.104 -0.071) 4.237 1.753 ( 0.169 -1.209 2.443) 2.731 1.767 ( -0.320 -2.937 0.855) 3.075 1.804 ( 0.490 0.847 1.405) 1.712 1.823 ( 1.662 -0.092 0.730) 1.817 1.847 ( -1.330 2.003 -0.635) 2.487 1.904 ( -1.062 -0.879 1.460) 2.008 1.915 ( 0.340 0.111 -2.643) 2.667 1.938 ( -2.242 1.130 -1.244) 2.802 1.956 ( -1.072 0.003 -0.948) 1.431 1.965 ( -0.395 -2.483 -0.951) 2.688 2.009 ( 2.664 0.699 0.464) 2.793 2.042 ( 2.133 -2.077 -2.145) 3.669 2.055 ( 0.917 2.180 1.221) 2.661 2.095 ( 1.151 -0.890 -0.905) 1.713 2.219 ( 1.653 0.488 0.016) 1.724 2.229 ( 1.680 -0.437 -1.619) 2.373 2.285 ( -0.211 3.029 1.015) 3.201 2.307 ( -0.029 2.792 -1.394) 3.121 2.353 ( -0.243 -1.476 0.502) 1.578 2.381 ( 0.776 -1.845 -0.483) 2.059 2.467 ( -0.533 0.121 1.401) 1.504 2.484 ( -0.138 -1.342 1.120) 1.753 2.679 ( 3.244 1.998 0.129) 3.812 2.706 ( 3.156 -0.764 -1.616) 3.627 2.763 ( 0.470 2.841 0.963) 3.036 2.803 ( 0.459 0.633 -1.009) 1.276 2.847 ( 0.594 -1.205 0.954) 1.647 2.856 ( -1.329 -2.259 -0.324) 2.641 2.937 ( -0.376 1.825 1.637) 2.481 2.945 ( -0.259 1.636 0.955) 1.912 2.984 ( -0.321 3.069 -2.916) 4.246 3.012 ( -1.132 0.885 0.713) 1.604 3.030 ( 3.924 -0.221 -1.767) 4.309 3.053 ( 3.578 -0.636 -1.203) 3.828 3.071 ( 2.412 0.458 1.679) 2.974 3.095 ( -2.557 0.021 0.863) 2.699 3.127 ( -2.486 -1.034 -1.831) 3.256 3.144 ( 2.561 -3.089 -0.731) 4.079 3.198 ( -0.802 1.975 0.244) 2.145 3.233 ( 0.333 0.092 -0.491) 0.600 3.242 ( -0.198 -0.010 2.557) 2.565 3.260 ( -0.628 0.222 -0.597) 0.894 3.287 ( -2.167 -0.871 -0.362) 2.364 3.290 ( -0.257 -0.863 -1.269) 1.556 3.333 ( -2.074 -0.348 -1.694) 2.700 3.364 ( -2.209 -2.805 -1.606) 3.915 3.391 ( -1.862 2.304 -0.245) 2.973 3.425 ( -5.092 -0.731 1.133) 5.268 3.449 ( 0.231 -0.772 -0.008) 0.806 3.470 ( -0.306 -2.691 2.293) 3.549 3.494 ( -1.581 -0.325 2.089) 2.640 3.516 ( -2.136 -1.500 0.017) 2.610 3.544 ( -0.940 0.361 1.684) 1.962 3.581 ( -0.357 -2.784 1.611) 3.236 3.612 ( -0.605 0.112 -2.157) 2.243 3.638 ( -0.628 -2.577 -3.111) 4.088 3.702 ( 0.356 -0.014 -0.006) 0.356 3.711 ( 0.729 -0.662 -0.225) 1.010 3.774 ( 2.718 0.350 2.438) 3.668 3.796 ( 2.765 -1.844 1.601) 3.689 3.871 ( 2.232 -0.432 -2.940) 3.716 3.876 ( 1.877 -0.918 -2.149) 2.997 3.902 ( -0.912 0.673 1.713) 2.054 3.919 ( -1.486 -0.925 1.499) 2.304 3.955 ( -1.644 1.459 0.531) 2.261 3.979 ( -2.001 -1.034 1.196) 2.550 4.056 ( 3.393 1.365 -0.297) 3.669 4.072 ( 2.925 -0.433 0.678) 3.034 4.098 ( -0.002 0.480 0.449) 0.657 4.112 ( 0.110 -1.056 -0.013) 1.062 4.196 ( -0.491 -0.270 -0.831) 1.002 4.201 ( 0.087 -0.759 -0.142) 0.776 4.247 ( -0.786 0.323 -0.049) 0.851 4.256 ( 0.172 -0.590 -0.061) 0.618 4.268 ( 0.197 0.265 -0.725) 0.796 4.275 ( 0.903 -0.344 -0.309) 1.014 4.304 ( -1.402 0.249 -0.370) 1.471 4.315 ( -0.819 -0.597 -0.429) 1.101 4.349 ( -0.778 0.730 0.487) 1.173 4.352 ( -0.460 0.321 0.364) 0.668 4.396 ( -1.389 2.369 1.538) 3.148 4.422 ( -0.562 -0.067 0.929) 1.088 4.465 ( -0.312 1.051 -0.625) 1.262 4.480 ( 0.083 -0.135 -0.791) 0.807 4.500 ( -0.253 0.979 2.133) 2.361 4.510 ( -1.618 0.601 0.909) 1.950 4.530 ( -1.264 0.712 1.785) 2.300 4.549 ( -1.043 -1.587 1.363) 2.338 4.567 ( 0.798 2.130 -0.097) 2.277 4.590 ( 2.035 0.667 -0.235) 2.155 4.607 ( 2.075 -0.845 -0.300) 2.260 4.623 ( 2.064 -1.691 -0.026) 2.668 4.633 ( 0.642 0.327 -0.134) 0.733 4.641 ( 0.239 0.972 -2.684) 2.864 4.647 ( 0.508 -0.782 0.345) 0.994 4.659 ( 0.516 -0.827 -1.418) 1.721 4.729 ( -1.957 0.870 0.667) 2.244 4.738 ( -1.962 -0.127 1.372) 2.397 4.758 ( 0.032 0.903 -0.142) 0.915 4.770 ( -0.070 0.021 -0.852) 0.855 4.792 ( 1.309 0.773 -1.102) 1.878 4.799 ( 0.303 0.301 -0.932) 1.026 4.812 ( 0.113 1.548 -0.626) 1.674 4.832 ( 0.295 -0.017 -0.433) 0.525 4.845 ( -0.012 -0.173 -0.389) 0.426 4.854 ( 0.768 -0.798 -0.791) 1.361 4.887 ( -0.513 1.239 -0.242) 1.363 4.903 ( 0.291 0.335 -0.099) 0.454 4.916 ( -0.242 -1.507 0.310) 1.557 4.921 ( -0.414 -1.596 -0.292) 1.674 4.974 ( -0.263 0.333 0.989) 1.076 4.989 ( -0.434 -1.115 0.031) 1.197 5.030 ( 0.295 0.230 0.025) 0.375 5.032 ( 0.002 0.173 0.185) 0.253 5.078 ( 0.086 0.850 0.443) 0.963 5.098 ( -0.103 -0.557 0.287) 0.635 5.103 ( -0.194 0.017 0.140) 0.240 5.106 ( 0.171 -0.597 -0.360) 0.718 5.191 ( -1.157 2.077 0.279) 2.394 5.205 ( 0.059 2.255 0.163) 2.262 5.232 ( -0.139 -0.333 -0.148) 0.390 5.240 ( 1.028 0.368 0.371) 1.153 5.262 ( -0.575 0.038 -0.621) 0.847 5.274 ( 0.563 -1.230 0.413) 1.414 5.295 ( 0.402 -1.569 0.393) 1.667 5.312 ( 0.213 -2.599 -1.012) 2.797 =================== 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 3/10584 10.0 6.651 6.189 6.505 0.000 0.629 0.000 3/10584 20.0 1.801 1.577 1.604 0.000 0.172 0.000 3/10584 30.0 0.963 0.848 0.823 0.000 0.091 0.000 3/10584 40.0 0.646 0.575 0.540 0.000 0.060 0.000 3/10584 50.0 0.486 0.436 0.400 0.000 0.044 0.000 3/10584 60.0 0.390 0.352 0.319 0.000 0.035 0.000 3/10584 70.0 0.327 0.297 0.266 0.000 0.029 0.000 3/10584 80.0 0.281 0.257 0.228 0.000 0.025 0.000 3/10584 90.0 0.247 0.226 0.200 0.000 0.022 0.000 3/10584 100.0 0.221 0.203 0.178 0.000 0.019 0.000 3/10584 110.0 0.200 0.184 0.161 0.000 0.017 0.000 3/10584 120.0 0.182 0.168 0.147 0.000 0.016 0.000 3/10584 130.0 0.168 0.155 0.135 0.000 0.014 0.000 3/10584 140.0 0.155 0.144 0.125 0.000 0.013 0.000 3/10584 150.0 0.145 0.134 0.116 0.000 0.012 0.000 3/10584 160.0 0.135 0.125 0.109 0.000 0.012 0.000 3/10584 170.0 0.127 0.118 0.102 0.000 0.011 0.000 3/10584 180.0 0.120 0.111 0.097 0.000 0.010 0.000 3/10584 190.0 0.114 0.105 0.091 0.000 0.010 0.000 3/10584 200.0 0.108 0.100 0.087 0.000 0.009 0.000 3/10584 210.0 0.103 0.095 0.083 0.000 0.009 0.000 3/10584 220.0 0.098 0.091 0.079 0.000 0.008 0.000 3/10584 230.0 0.094 0.087 0.075 0.000 0.008 0.000 3/10584 240.0 0.090 0.083 0.072 0.000 0.008 0.000 3/10584 250.0 0.086 0.080 0.069 0.000 0.007 0.000 3/10584 260.0 0.083 0.077 0.066 0.000 0.007 0.000 3/10584 270.0 0.080 0.074 0.064 0.000 0.007 0.000 3/10584 280.0 0.077 0.071 0.062 0.000 0.006 0.000 3/10584 290.0 0.074 0.069 0.060 0.000 0.006 0.000 3/10584 300.0 0.072 0.067 0.058 0.000 0.006 0.000 3/10584 310.0 0.069 0.065 0.056 0.000 0.006 0.000 3/10584 320.0 0.067 0.062 0.054 0.000 0.006 0.000 3/10584 330.0 0.065 0.061 0.052 0.000 0.006 0.000 3/10584 340.0 0.063 0.059 0.051 0.000 0.005 0.000 3/10584 350.0 0.061 0.057 0.049 0.000 0.005 0.000 3/10584 360.0 0.060 0.056 0.048 0.000 0.005 0.000 3/10584 370.0 0.058 0.054 0.047 0.000 0.005 0.000 3/10584 380.0 0.056 0.053 0.045 0.000 0.005 0.000 3/10584 390.0 0.055 0.051 0.044 0.000 0.005 0.000 3/10584 400.0 0.054 0.050 0.043 0.000 0.005 0.000 3/10584 410.0 0.052 0.049 0.042 0.000 0.004 0.000 3/10584 420.0 0.051 0.048 0.041 0.000 0.004 0.000 3/10584 430.0 0.050 0.046 0.040 0.000 0.004 0.000 3/10584 440.0 0.049 0.045 0.039 0.000 0.004 0.000 3/10584 450.0 0.048 0.044 0.038 0.000 0.004 0.000 3/10584 460.0 0.047 0.043 0.037 0.000 0.004 0.000 3/10584 470.0 0.046 0.043 0.037 0.000 0.004 0.000 3/10584 480.0 0.045 0.042 0.036 0.000 0.004 0.000 3/10584 490.0 0.044 0.041 0.035 0.000 0.004 0.000 3/10584 500.0 0.043 0.040 0.034 0.000 0.004 0.000 3/10584 510.0 0.042 0.039 0.034 0.000 0.004 0.000 3/10584 520.0 0.041 0.038 0.033 0.000 0.003 0.000 3/10584 530.0 0.040 0.038 0.032 0.000 0.003 0.000 3/10584 540.0 0.040 0.037 0.032 0.000 0.003 0.000 3/10584 550.0 0.039 0.036 0.031 0.000 0.003 0.000 3/10584 560.0 0.038 0.036 0.031 0.000 0.003 0.000 3/10584 570.0 0.038 0.035 0.030 0.000 0.003 0.000 3/10584 580.0 0.037 0.034 0.030 0.000 0.003 0.000 3/10584 590.0 0.036 0.034 0.029 0.000 0.003 0.000 3/10584 600.0 0.036 0.033 0.029 0.000 0.003 0.000 3/10584 610.0 0.035 0.033 0.028 0.000 0.003 0.000 3/10584 620.0 0.035 0.032 0.028 0.000 0.003 0.000 3/10584 630.0 0.034 0.032 0.027 0.000 0.003 0.000 3/10584 640.0 0.033 0.031 0.027 0.000 0.003 0.000 3/10584 650.0 0.033 0.031 0.026 0.000 0.003 0.000 3/10584 660.0 0.032 0.030 0.026 0.000 0.003 0.000 3/10584 670.0 0.032 0.030 0.026 0.000 0.003 0.000 3/10584 680.0 0.032 0.029 0.025 0.000 0.003 0.000 3/10584 690.0 0.031 0.029 0.025 0.000 0.003 0.000 3/10584 700.0 0.031 0.029 0.025 0.000 0.003 0.000 3/10584 710.0 0.030 0.028 0.024 0.000 0.003 0.000 3/10584 720.0 0.030 0.028 0.024 0.000 0.003 0.000 3/10584 730.0 0.029 0.027 0.024 0.000 0.002 0.000 3/10584 740.0 0.029 0.027 0.023 0.000 0.002 0.000 3/10584 750.0 0.029 0.027 0.023 0.000 0.002 0.000 3/10584 760.0 0.028 0.026 0.023 0.000 0.002 0.000 3/10584 770.0 0.028 0.026 0.022 0.000 0.002 0.000 3/10584 780.0 0.027 0.026 0.022 0.000 0.002 0.000 3/10584 790.0 0.027 0.025 0.022 0.000 0.002 0.000 3/10584 800.0 0.027 0.025 0.022 0.000 0.002 0.000 3/10584 810.0 0.026 0.025 0.021 0.000 0.002 0.000 3/10584 820.0 0.026 0.024 0.021 0.000 0.002 0.000 3/10584 830.0 0.026 0.024 0.021 0.000 0.002 0.000 3/10584 840.0 0.026 0.024 0.020 0.000 0.002 0.000 3/10584 850.0 0.025 0.024 0.020 0.000 0.002 0.000 3/10584 860.0 0.025 0.023 0.020 0.000 0.002 0.000 3/10584 870.0 0.025 0.023 0.020 0.000 0.002 0.000 3/10584 880.0 0.024 0.023 0.020 0.000 0.002 0.000 3/10584 890.0 0.024 0.022 0.019 0.000 0.002 0.000 3/10584 900.0 0.024 0.022 0.019 0.000 0.002 0.000 3/10584 910.0 0.024 0.022 0.019 0.000 0.002 0.000 3/10584 920.0 0.023 0.022 0.019 0.000 0.002 0.000 3/10584 930.0 0.023 0.021 0.019 0.000 0.002 0.000 3/10584 940.0 0.023 0.021 0.018 0.000 0.002 0.000 3/10584 950.0 0.023 0.021 0.018 0.000 0.002 0.000 3/10584 960.0 0.022 0.021 0.018 0.000 0.002 0.000 3/10584 970.0 0.022 0.021 0.018 0.000 0.002 0.000 3/10584 980.0 0.022 0.020 0.018 0.000 0.002 0.000 3/10584 990.0 0.022 0.020 0.017 0.000 0.002 0.000 3/10584 1000.0 0.021 0.020 0.017 0.000 0.002 0.000 3/10584 Thermal conductivity related properties were written into "kappa-m373.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:26:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|