----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:30:04]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.852590640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.167285830000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.503526519999998 Atomic positions (fractional): *1 F 0.05255015691506 0.75085207449306 0.14805441524207 18.998 2 F 0.94744984308494 0.24914792550694 0.14805441524207 18.998 3 F 0.55255015691506 0.74914792550694 0.35194558475793 18.998 4 F 0.44744984308494 0.25085207449306 0.35194558475793 18.998 5 F 0.94744984308494 0.24914792550694 0.85194558475793 18.998 6 F 0.05255015691506 0.75085207449306 0.85194558475793 18.998 7 F 0.44744984308494 0.25085207449306 0.64805441524207 18.998 8 F 0.55255015691506 0.74914792550694 0.64805441524207 18.998 *9 F 0.09221628652333 0.89645061522995 0.36538011708977 18.998 10 F 0.90778371347667 0.10354938477005 0.36538011708977 18.998 11 F 0.59221628652333 0.60354938477005 0.13461988291023 18.998 12 F 0.40778371347667 0.39645061522995 0.13461988291023 18.998 13 F 0.90778371347667 0.10354938477005 0.63461988291023 18.998 14 F 0.09221628652333 0.89645061522995 0.63461988291023 18.998 15 F 0.40778371347667 0.39645061522995 0.86538011708977 18.998 16 F 0.59221628652333 0.60354938477005 0.86538011708977 18.998 *17 F 0.73328477049521 0.44811880262734 0.71567636489458 18.998 18 F 0.26671522950479 0.55188119737266 0.28432363510541 18.998 19 F 0.76671522950479 0.94811880262734 0.21567636489458 18.998 20 F 0.23328477049521 0.05188119737266 0.21567636489458 18.998 *21 F 0.00000000000000 0.00000000000000 0.86645821905990 18.998 22 F 0.50000000000000 0.50000000000000 0.63354178094010 18.998 23 F 0.00000000000000 0.00000000000000 0.13354178094010 18.998 24 F 0.50000000000000 0.50000000000000 0.36645821905990 18.998 *25 F 0.20194788592421 0.90639217317509 0.00000000000000 18.998 26 F 0.79805211407579 0.09360782682491 0.00000000000000 18.998 27 F 0.70194788592421 0.59360782682491 0.50000000000000 18.998 28 F 0.29805211407579 0.40639217317509 0.50000000000000 18.998 *29 F 0.85562844582010 0.52393579146569 0.00000000000000 18.998 30 F 0.14437155417990 0.47606420853431 0.00000000000000 18.998 31 F 0.35562844582010 0.97606420853431 0.50000000000000 18.998 32 F 0.64437155417990 0.02393579146569 0.50000000000000 18.998 *33 F 0.53473740932169 0.85746512228992 0.00000000000000 18.998 34 F 0.46526259067831 0.14253487771008 0.00000000000000 18.998 35 F 0.03473740932169 0.64253487771008 0.50000000000000 18.998 36 F 0.96526259067831 0.35746512228992 0.50000000000000 18.998 *37 F 0.79886908014069 0.68875970581925 0.72265230482143 18.998 38 F 0.20113091985931 0.31124029418075 0.72265230482143 18.998 39 F 0.29886908014069 0.81124029418075 0.77734769517857 18.998 40 F 0.70113091985931 0.18875970581925 0.77734769517857 18.998 41 F 0.20113091985931 0.31124029418075 0.27734769517857 18.998 42 F 0.79886908014069 0.68875970581925 0.27734769517857 18.998 43 F 0.70113091985931 0.18875970581925 0.22265230482143 18.998 44 F 0.29886908014069 0.81124029418075 0.22265230482143 18.998 45 F 0.76671522950479 0.94811880262734 0.78432363510542 18.998 46 F 0.23328477049521 0.05188119737266 0.78432363510542 18.998 47 F 0.26671522950479 0.55188119737266 0.71567636489458 18.998 48 F 0.73328477049521 0.44811880262734 0.28432363510541 18.998 *49 Al 0.14341709036904 0.89797519821388 0.18610908466052 26.982 50 Al 0.85658290963096 0.10202480178612 0.18610908466052 26.982 51 Al 0.64341709036904 0.60202480178612 0.31389091533948 26.982 52 Al 0.35658290963096 0.39797519821388 0.31389091533948 26.982 53 Al 0.85658290963096 0.10202480178612 0.81389091533948 26.982 54 Al 0.14341709036904 0.89797519821388 0.81389091533948 26.982 55 Al 0.35658290963096 0.39797519821388 0.68610908466052 26.982 56 Al 0.64341709036904 0.60202480178612 0.68610908466052 26.982 *57 Ba 0.85099127986430 0.85566574976971 0.50000000000000 137.327 58 Ba 0.14900872013570 0.14433425023029 0.50000000000000 137.327 59 Ba 0.35099127986430 0.64433425023029 0.00000000000000 137.327 60 Ba 0.64900872013570 0.35566574976971 0.00000000000000 137.327 *61 Ba 0.71125334580991 0.26989350585365 0.50000000000000 137.327 62 Ba 0.28874665419009 0.73010649414635 0.50000000000000 137.327 63 Ba 0.21125334580991 0.23010649414635 0.00000000000000 137.327 64 Ba 0.78874665419009 0.76989350585365 0.00000000000000 137.327 *65 Ba 0.00000000000000 0.50000000000000 0.25179593531530 137.327 66 Ba 0.50000000000000 0.00000000000000 0.24820406468470 137.327 67 Ba 0.00000000000000 0.50000000000000 0.74820406468470 137.327 68 Ba 0.50000000000000 0.00000000000000 0.75179593531530 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.852590640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.167285830000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.503526519999998 Atomic positions (fractional): *1 F 0.05255015691506 0.75085207449306 0.14805441524207 18.998 > 1 2 F 0.94744984308494 0.24914792550694 0.14805441524207 18.998 > 2 3 F 0.55255015691506 0.74914792550694 0.35194558475793 18.998 > 3 4 F 0.44744984308494 0.25085207449306 0.35194558475793 18.998 > 4 5 F 0.94744984308494 0.24914792550694 0.85194558475793 18.998 > 5 6 F 0.05255015691506 0.75085207449306 0.85194558475793 18.998 > 6 7 F 0.44744984308494 0.25085207449306 0.64805441524207 18.998 > 7 8 F 0.55255015691506 0.74914792550694 0.64805441524207 18.998 > 8 *9 F 0.09221628652333 0.89645061522995 0.36538011708977 18.998 > 9 10 F 0.90778371347667 0.10354938477005 0.36538011708977 18.998 > 10 11 F 0.59221628652333 0.60354938477005 0.13461988291023 18.998 > 11 12 F 0.40778371347667 0.39645061522995 0.13461988291023 18.998 > 12 13 F 0.90778371347667 0.10354938477005 0.63461988291023 18.998 > 13 14 F 0.09221628652333 0.89645061522995 0.63461988291023 18.998 > 14 15 F 0.40778371347667 0.39645061522995 0.86538011708977 18.998 > 15 16 F 0.59221628652333 0.60354938477005 0.86538011708977 18.998 > 16 *17 F 0.73328477049521 0.44811880262734 0.71567636489458 18.998 > 17 18 F 0.26671522950479 0.55188119737266 0.28432363510541 18.998 > 18 19 F 0.76671522950479 0.94811880262734 0.21567636489458 18.998 > 19 20 F 0.23328477049521 0.05188119737266 0.21567636489458 18.998 > 20 *21 F 0.00000000000000 0.00000000000000 0.86645821905990 18.998 > 21 22 F 0.50000000000000 0.50000000000000 0.63354178094010 18.998 > 22 23 F 0.00000000000000 0.00000000000000 0.13354178094010 18.998 > 23 24 F 0.50000000000000 0.50000000000000 0.36645821905990 18.998 > 24 *25 F 0.20194788592421 0.90639217317509 0.00000000000000 18.998 > 25 26 F 0.79805211407579 0.09360782682491 0.00000000000000 18.998 > 26 27 F 0.70194788592421 0.59360782682491 0.50000000000000 18.998 > 27 28 F 0.29805211407579 0.40639217317509 0.50000000000000 18.998 > 28 *29 F 0.85562844582010 0.52393579146569 0.00000000000000 18.998 > 29 30 F 0.14437155417990 0.47606420853431 0.00000000000000 18.998 > 30 31 F 0.35562844582010 0.97606420853431 0.50000000000000 18.998 > 31 32 F 0.64437155417990 0.02393579146569 0.50000000000000 18.998 > 32 *33 F 0.53473740932169 0.85746512228992 0.00000000000000 18.998 > 33 34 F 0.46526259067831 0.14253487771008 0.00000000000000 18.998 > 34 35 F 0.03473740932169 0.64253487771008 0.50000000000000 18.998 > 35 36 F 0.96526259067831 0.35746512228992 0.50000000000000 18.998 > 36 *37 F 0.79886908014069 0.68875970581925 0.72265230482143 18.998 > 37 38 F 0.20113091985931 0.31124029418075 0.72265230482143 18.998 > 38 39 F 0.29886908014069 0.81124029418075 0.77734769517857 18.998 > 39 40 F 0.70113091985931 0.18875970581925 0.77734769517857 18.998 > 40 41 F 0.20113091985931 0.31124029418075 0.27734769517857 18.998 > 41 42 F 0.79886908014069 0.68875970581925 0.27734769517857 18.998 > 42 43 F 0.70113091985931 0.18875970581925 0.22265230482143 18.998 > 43 44 F 0.29886908014069 0.81124029418075 0.22265230482143 18.998 > 44 45 F 0.76671522950479 0.94811880262734 0.78432363510542 18.998 > 45 46 F 0.23328477049521 0.05188119737266 0.78432363510542 18.998 > 46 47 F 0.26671522950479 0.55188119737266 0.71567636489458 18.998 > 47 48 F 0.73328477049521 0.44811880262734 0.28432363510541 18.998 > 48 *49 Al 0.14341709036904 0.89797519821388 0.18610908466052 26.982 > 49 50 Al 0.85658290963096 0.10202480178612 0.18610908466052 26.982 > 50 51 Al 0.64341709036904 0.60202480178612 0.31389091533948 26.982 > 51 52 Al 0.35658290963096 0.39797519821388 0.31389091533948 26.982 > 52 53 Al 0.85658290963096 0.10202480178612 0.81389091533948 26.982 > 53 54 Al 0.14341709036904 0.89797519821388 0.81389091533948 26.982 > 54 55 Al 0.35658290963096 0.39797519821388 0.68610908466052 26.982 > 55 56 Al 0.64341709036904 0.60202480178612 0.68610908466052 26.982 > 56 *57 Ba 0.85099127986430 0.85566574976971 0.50000000000000 137.327 > 57 58 Ba 0.14900872013570 0.14433425023029 0.50000000000000 137.327 > 58 59 Ba 0.35099127986430 0.64433425023029 0.00000000000000 137.327 > 59 60 Ba 0.64900872013570 0.35566574976971 0.00000000000000 137.327 > 60 *61 Ba 0.71125334580991 0.26989350585365 0.50000000000000 137.327 > 61 62 Ba 0.28874665419009 0.73010649414635 0.50000000000000 137.327 > 62 63 Ba 0.21125334580991 0.23010649414635 0.00000000000000 137.327 > 63 64 Ba 0.78874665419009 0.76989350585365 0.00000000000000 137.327 > 64 *65 Ba 0.00000000000000 0.50000000000000 0.25179593531530 137.327 > 65 66 Ba 0.50000000000000 0.00000000000000 0.24820406468470 137.327 > 66 67 Ba 0.00000000000000 0.50000000000000 0.74820406468470 137.327 > 67 68 Ba 0.50000000000000 0.00000000000000 0.75179593531530 137.327 > 68 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.852590640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.167285830000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.007053039999995 Atomic positions (fractional): *1 F 0.05255015691506 0.75085207449306 0.07402720762104 18.998 > 1 2 F 0.05255015691506 0.75085207449306 0.57402720762104 18.998 > 1 3 F 0.94744984308494 0.24914792550694 0.07402720762104 18.998 > 2 4 F 0.94744984308494 0.24914792550694 0.57402720762104 18.998 > 2 5 F 0.55255015691506 0.74914792550694 0.17597279237896 18.998 > 3 6 F 0.55255015691506 0.74914792550694 0.67597279237896 18.998 > 3 7 F 0.44744984308494 0.25085207449306 0.17597279237896 18.998 > 4 8 F 0.44744984308494 0.25085207449306 0.67597279237896 18.998 > 4 9 F 0.94744984308494 0.24914792550694 0.42597279237896 18.998 > 5 10 F 0.94744984308494 0.24914792550694 0.92597279237896 18.998 > 5 11 F 0.05255015691506 0.75085207449306 0.42597279237896 18.998 > 6 12 F 0.05255015691506 0.75085207449306 0.92597279237896 18.998 > 6 13 F 0.44744984308494 0.25085207449306 0.32402720762104 18.998 > 7 14 F 0.44744984308494 0.25085207449306 0.82402720762104 18.998 > 7 15 F 0.55255015691506 0.74914792550694 0.32402720762104 18.998 > 8 16 F 0.55255015691506 0.74914792550694 0.82402720762104 18.998 > 8 *17 F 0.09221628652333 0.89645061522995 0.18269005854488 18.998 > 9 18 F 0.09221628652333 0.89645061522995 0.68269005854488 18.998 > 9 19 F 0.90778371347667 0.10354938477005 0.18269005854488 18.998 > 10 20 F 0.90778371347667 0.10354938477005 0.68269005854488 18.998 > 10 21 F 0.59221628652333 0.60354938477005 0.06730994145511 18.998 > 11 22 F 0.59221628652333 0.60354938477005 0.56730994145512 18.998 > 11 23 F 0.40778371347667 0.39645061522995 0.06730994145511 18.998 > 12 24 F 0.40778371347667 0.39645061522995 0.56730994145512 18.998 > 12 25 F 0.90778371347667 0.10354938477005 0.31730994145512 18.998 > 13 26 F 0.90778371347667 0.10354938477005 0.81730994145512 18.998 > 13 27 F 0.09221628652333 0.89645061522995 0.31730994145512 18.998 > 14 28 F 0.09221628652333 0.89645061522995 0.81730994145512 18.998 > 14 29 F 0.40778371347667 0.39645061522995 0.43269005854488 18.998 > 15 30 F 0.40778371347667 0.39645061522995 0.93269005854488 18.998 > 15 31 F 0.59221628652333 0.60354938477005 0.43269005854488 18.998 > 16 32 F 0.59221628652333 0.60354938477005 0.93269005854488 18.998 > 16 *33 F 0.73328477049521 0.44811880262734 0.35783818244729 18.998 > 17 34 F 0.73328477049521 0.44811880262734 0.85783818244729 18.998 > 17 35 F 0.26671522950479 0.55188119737266 0.14216181755271 18.998 > 18 36 F 0.26671522950479 0.55188119737266 0.64216181755271 18.998 > 18 37 F 0.76671522950479 0.94811880262734 0.10783818244729 18.998 > 19 38 F 0.76671522950479 0.94811880262734 0.60783818244729 18.998 > 19 39 F 0.23328477049521 0.05188119737266 0.10783818244729 18.998 > 20 40 F 0.23328477049521 0.05188119737266 0.60783818244729 18.998 > 20 *41 F 0.00000000000000 0.00000000000000 0.43322910952995 18.998 > 21 42 F 0.00000000000000 0.00000000000000 0.93322910952995 18.998 > 21 43 F 0.50000000000000 0.50000000000000 0.31677089047005 18.998 > 22 44 F 0.50000000000000 0.50000000000000 0.81677089047005 18.998 > 22 45 F 0.00000000000000 0.00000000000000 0.06677089047005 18.998 > 23 46 F 0.00000000000000 0.00000000000000 0.56677089047005 18.998 > 23 47 F 0.50000000000000 0.50000000000000 0.18322910952995 18.998 > 24 48 F 0.50000000000000 0.50000000000000 0.68322910952995 18.998 > 24 *49 F 0.20194788592421 0.90639217317509 0.00000000000000 18.998 > 25 50 F 0.20194788592421 0.90639217317509 0.50000000000000 18.998 > 25 51 F 0.79805211407579 0.09360782682491 0.00000000000000 18.998 > 26 52 F 0.79805211407579 0.09360782682491 0.50000000000000 18.998 > 26 53 F 0.70194788592421 0.59360782682491 0.25000000000000 18.998 > 27 54 F 0.70194788592421 0.59360782682491 0.75000000000000 18.998 > 27 55 F 0.29805211407579 0.40639217317509 0.25000000000000 18.998 > 28 56 F 0.29805211407579 0.40639217317509 0.75000000000000 18.998 > 28 *57 F 0.85562844582010 0.52393579146569 0.00000000000000 18.998 > 29 58 F 0.85562844582010 0.52393579146569 0.50000000000000 18.998 > 29 59 F 0.14437155417990 0.47606420853431 0.00000000000000 18.998 > 30 60 F 0.14437155417990 0.47606420853431 0.50000000000000 18.998 > 30 61 F 0.35562844582010 0.97606420853431 0.25000000000000 18.998 > 31 62 F 0.35562844582010 0.97606420853431 0.75000000000000 18.998 > 31 63 F 0.64437155417990 0.02393579146569 0.25000000000000 18.998 > 32 64 F 0.64437155417990 0.02393579146569 0.75000000000000 18.998 > 32 *65 F 0.53473740932169 0.85746512228992 0.00000000000000 18.998 > 33 66 F 0.53473740932169 0.85746512228992 0.50000000000000 18.998 > 33 67 F 0.46526259067831 0.14253487771008 0.00000000000000 18.998 > 34 68 F 0.46526259067831 0.14253487771008 0.50000000000000 18.998 > 34 69 F 0.03473740932169 0.64253487771008 0.25000000000000 18.998 > 35 70 F 0.03473740932169 0.64253487771008 0.75000000000000 18.998 > 35 71 F 0.96526259067831 0.35746512228992 0.25000000000000 18.998 > 36 72 F 0.96526259067831 0.35746512228992 0.75000000000000 18.998 > 36 *73 F 0.79886908014069 0.68875970581925 0.36132615241071 18.998 > 37 74 F 0.79886908014069 0.68875970581925 0.86132615241071 18.998 > 37 75 F 0.20113091985931 0.31124029418075 0.36132615241071 18.998 > 38 76 F 0.20113091985931 0.31124029418075 0.86132615241071 18.998 > 38 77 F 0.29886908014069 0.81124029418075 0.38867384758929 18.998 > 39 78 F 0.29886908014069 0.81124029418075 0.88867384758929 18.998 > 39 79 F 0.70113091985931 0.18875970581925 0.38867384758929 18.998 > 40 80 F 0.70113091985931 0.18875970581925 0.88867384758929 18.998 > 40 81 F 0.20113091985931 0.31124029418075 0.13867384758929 18.998 > 41 82 F 0.20113091985931 0.31124029418075 0.63867384758929 18.998 > 41 83 F 0.79886908014069 0.68875970581925 0.13867384758929 18.998 > 42 84 F 0.79886908014069 0.68875970581925 0.63867384758929 18.998 > 42 85 F 0.70113091985931 0.18875970581925 0.11132615241071 18.998 > 43 86 F 0.70113091985931 0.18875970581925 0.61132615241071 18.998 > 43 87 F 0.29886908014069 0.81124029418075 0.11132615241071 18.998 > 44 88 F 0.29886908014069 0.81124029418075 0.61132615241071 18.998 > 44 89 F 0.76671522950479 0.94811880262734 0.39216181755271 18.998 > 45 90 F 0.76671522950479 0.94811880262734 0.89216181755271 18.998 > 45 91 F 0.23328477049521 0.05188119737266 0.39216181755271 18.998 > 46 92 F 0.23328477049521 0.05188119737266 0.89216181755271 18.998 > 46 93 F 0.26671522950479 0.55188119737266 0.35783818244729 18.998 > 47 94 F 0.26671522950479 0.55188119737266 0.85783818244729 18.998 > 47 95 F 0.73328477049521 0.44811880262734 0.14216181755271 18.998 > 48 96 F 0.73328477049521 0.44811880262734 0.64216181755271 18.998 > 48 *97 Al 0.14341709036904 0.89797519821388 0.09305454233026 26.982 > 49 98 Al 0.14341709036904 0.89797519821388 0.59305454233026 26.982 > 49 99 Al 0.85658290963096 0.10202480178612 0.09305454233026 26.982 > 50 100 Al 0.85658290963096 0.10202480178612 0.59305454233026 26.982 > 50 101 Al 0.64341709036904 0.60202480178612 0.15694545766974 26.982 > 51 102 Al 0.64341709036904 0.60202480178612 0.65694545766974 26.982 > 51 103 Al 0.35658290963096 0.39797519821388 0.15694545766974 26.982 > 52 104 Al 0.35658290963096 0.39797519821388 0.65694545766974 26.982 > 52 105 Al 0.85658290963096 0.10202480178612 0.40694545766974 26.982 > 53 106 Al 0.85658290963096 0.10202480178612 0.90694545766974 26.982 > 53 107 Al 0.14341709036904 0.89797519821388 0.40694545766974 26.982 > 54 108 Al 0.14341709036904 0.89797519821388 0.90694545766974 26.982 > 54 109 Al 0.35658290963096 0.39797519821388 0.34305454233026 26.982 > 55 110 Al 0.35658290963096 0.39797519821388 0.84305454233026 26.982 > 55 111 Al 0.64341709036904 0.60202480178612 0.34305454233026 26.982 > 56 112 Al 0.64341709036904 0.60202480178612 0.84305454233026 26.982 > 56 *113 Ba 0.85099127986430 0.85566574976971 0.25000000000000 137.327 > 57 114 Ba 0.85099127986430 0.85566574976971 0.75000000000000 137.327 > 57 115 Ba 0.14900872013570 0.14433425023029 0.25000000000000 137.327 > 58 116 Ba 0.14900872013570 0.14433425023029 0.75000000000000 137.327 > 58 117 Ba 0.35099127986430 0.64433425023029 0.00000000000000 137.327 > 59 118 Ba 0.35099127986430 0.64433425023029 0.50000000000000 137.327 > 59 119 Ba 0.64900872013570 0.35566574976971 0.00000000000000 137.327 > 60 120 Ba 0.64900872013570 0.35566574976971 0.50000000000000 137.327 > 60 *121 Ba 0.71125334580991 0.26989350585365 0.25000000000000 137.327 > 61 122 Ba 0.71125334580991 0.26989350585365 0.75000000000000 137.327 > 61 123 Ba 0.28874665419009 0.73010649414635 0.25000000000000 137.327 > 62 124 Ba 0.28874665419009 0.73010649414635 0.75000000000000 137.327 > 62 125 Ba 0.21125334580991 0.23010649414635 0.00000000000000 137.327 > 63 126 Ba 0.21125334580991 0.23010649414635 0.50000000000000 137.327 > 63 127 Ba 0.78874665419009 0.76989350585365 0.00000000000000 137.327 > 64 128 Ba 0.78874665419009 0.76989350585365 0.50000000000000 137.327 > 64 *129 Ba 0.00000000000000 0.50000000000000 0.12589796765765 137.327 > 65 130 Ba 0.00000000000000 0.50000000000000 0.62589796765765 137.327 > 65 131 Ba 0.50000000000000 0.00000000000000 0.12410203234235 137.327 > 66 132 Ba 0.50000000000000 0.00000000000000 0.62410203234235 137.327 > 66 133 Ba 0.00000000000000 0.50000000000000 0.37410203234235 137.327 > 67 134 Ba 0.00000000000000 0.50000000000000 0.87410203234235 137.327 > 67 135 Ba 0.50000000000000 0.00000000000000 0.37589796765765 137.327 > 68 136 Ba 0.50000000000000 0.00000000000000 0.87589796765765 137.327 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3959585 0.0000000 0.0000000 0.0000000 2.3935163 0.0000000 0.0000000 0.0000000 2.3833275 -------------------------- Born effective charges -------------------------- 1 F -1.1022968 -0.1961405 -0.0883216 -0.2097110 -1.2995567 0.0036506 -0.0731146 0.0232713 -0.8830217 2 F -1.1022968 -0.1961405 0.0883216 -0.2097110 -1.2995567 -0.0036506 0.0731146 -0.0232713 -0.8830217 3 F -1.1022968 0.1961405 0.0883216 0.2097110 -1.2995567 0.0036506 0.0731146 0.0232713 -0.8830217 4 F -1.1022968 0.1961405 -0.0883216 0.2097110 -1.2995567 -0.0036506 -0.0731146 -0.0232713 -0.8830217 5 F -1.1022968 -0.1961405 -0.0883216 -0.2097110 -1.2995567 0.0036506 -0.0731146 0.0232713 -0.8830217 6 F -1.1022968 -0.1961405 0.0883216 -0.2097110 -1.2995567 -0.0036506 0.0731146 -0.0232713 -0.8830217 7 F -1.1022968 0.1961405 0.0883216 0.2097110 -1.2995567 0.0036506 0.0731146 0.0232713 -0.8830217 8 F -1.1022968 0.1961405 -0.0883216 0.2097110 -1.2995567 -0.0036506 -0.0731146 -0.0232713 -0.8830217 9 F -1.1016497 0.0111120 0.1504399 0.0171994 -0.9781892 -0.0087659 0.1642487 0.0010852 -1.2582786 10 F -1.1016497 0.0111120 -0.1504399 0.0171994 -0.9781892 0.0087659 -0.1642487 -0.0010852 -1.2582786 11 F -1.1016497 -0.0111120 -0.1504399 -0.0171994 -0.9781892 -0.0087659 -0.1642487 0.0010852 -1.2582786 12 F -1.1016497 -0.0111120 0.1504399 -0.0171994 -0.9781892 0.0087659 0.1642487 -0.0010852 -1.2582786 13 F -1.1016497 0.0111120 0.1504399 0.0171994 -0.9781892 -0.0087659 0.1642487 0.0010852 -1.2582786 14 F -1.1016497 0.0111120 -0.1504399 0.0171994 -0.9781892 0.0087659 -0.1642487 -0.0010852 -1.2582786 15 F -1.1016497 -0.0111120 -0.1504399 -0.0171994 -0.9781892 -0.0087659 -0.1642487 0.0010852 -1.2582786 16 F -1.1016497 -0.0111120 0.1504399 -0.0171994 -0.9781892 0.0087659 0.1642487 -0.0010852 -1.2582786 17 F -1.1559219 0.1084728 -0.0325284 0.0716097 -1.1945304 -0.0781868 -0.0225760 -0.0713336 -1.0608870 18 F -1.1559219 0.1084728 -0.0325284 0.0716097 -1.1945304 -0.0781868 -0.0225760 -0.0713336 -1.0608870 19 F -1.1559219 -0.1084728 0.0325284 -0.0716097 -1.1945304 -0.0781868 0.0225760 -0.0713336 -1.0608870 20 F -1.1559219 -0.1084728 -0.0325284 -0.0716097 -1.1945304 0.0781868 -0.0225760 0.0713336 -1.0608870 21 F -1.3149611 0.3317742 0.0000000 0.3358123 -1.0701271 0.0000000 -0.0000000 0.0000000 -0.8177036 22 F -1.3149611 -0.3317742 0.0000000 -0.3358123 -1.0701271 0.0000000 -0.0000000 0.0000000 -0.8177036 23 F -1.3149611 0.3317742 0.0000000 0.3358123 -1.0701271 0.0000000 -0.0000000 0.0000000 -0.8177036 24 F -1.3149611 -0.3317742 0.0000000 -0.3358123 -1.0701271 0.0000000 -0.0000000 0.0000000 -0.8177036 25 F -0.8226872 0.0314456 0.0000000 0.0343340 -0.9150573 0.0000000 -0.0000000 0.0000000 -1.5539415 26 F -0.8226872 0.0314456 0.0000000 0.0343340 -0.9150573 0.0000000 -0.0000000 0.0000000 -1.5539415 27 F -0.8226872 -0.0314456 0.0000000 -0.0343340 -0.9150573 0.0000000 -0.0000000 0.0000000 -1.5539415 28 F -0.8226872 -0.0314456 0.0000000 -0.0343340 -0.9150573 0.0000000 -0.0000000 0.0000000 -1.5539415 29 F -1.2135002 -0.0448010 0.0000000 -0.0639177 -1.3851119 0.0000000 -0.0000000 0.0000000 -1.2585544 30 F -1.2135002 -0.0448010 0.0000000 -0.0639177 -1.3851119 0.0000000 -0.0000000 0.0000000 -1.2585544 31 F -1.2135002 0.0448010 0.0000000 0.0639177 -1.3851119 0.0000000 -0.0000000 0.0000000 -1.2585544 32 F -1.2135002 0.0448010 0.0000000 0.0639177 -1.3851119 0.0000000 -0.0000000 0.0000000 -1.2585544 33 F -1.3205899 0.0261175 0.0000000 0.0412980 -1.2148317 0.0000000 -0.0000000 0.0000000 -1.2783302 34 F -1.3205899 0.0261175 0.0000000 0.0412980 -1.2148317 0.0000000 -0.0000000 0.0000000 -1.2783302 35 F -1.3205899 -0.0261175 0.0000000 -0.0412980 -1.2148317 0.0000000 -0.0000000 0.0000000 -1.2783302 36 F -1.3205899 -0.0261175 0.0000000 -0.0412980 -1.2148317 0.0000000 -0.0000000 0.0000000 -1.2783302 37 F -1.1704884 -0.0461705 -0.0187986 -0.0651792 -1.0798228 0.0598047 -0.0268272 0.0446715 -1.1653214 38 F -1.1704884 -0.0461705 0.0187986 -0.0651792 -1.0798228 -0.0598047 0.0268272 -0.0446715 -1.1653214 39 F -1.1704884 0.0461705 0.0187986 0.0651792 -1.0798228 0.0598047 0.0268272 0.0446715 -1.1653214 40 F -1.1704884 0.0461705 -0.0187986 0.0651792 -1.0798228 -0.0598047 -0.0268272 -0.0446715 -1.1653214 41 F -1.1704884 -0.0461705 -0.0187986 -0.0651792 -1.0798228 0.0598047 -0.0268272 0.0446715 -1.1653214 42 F -1.1704884 -0.0461705 0.0187986 -0.0651792 -1.0798228 -0.0598047 0.0268272 -0.0446715 -1.1653214 43 F -1.1704884 0.0461705 0.0187986 0.0651792 -1.0798228 0.0598047 0.0268272 0.0446715 -1.1653214 44 F -1.1704884 0.0461705 -0.0187986 0.0651792 -1.0798228 -0.0598047 -0.0268272 -0.0446715 -1.1653214 45 F -1.1559219 -0.1084728 -0.0325284 -0.0716097 -1.1945304 0.0781868 -0.0225760 0.0713336 -1.0608870 46 F -1.1559219 -0.1084728 0.0325284 -0.0716097 -1.1945304 -0.0781868 0.0225760 -0.0713336 -1.0608870 47 F -1.1559219 0.1084728 0.0325284 0.0716097 -1.1945304 0.0781868 0.0225760 0.0713336 -1.0608870 48 F -1.1559219 0.1084728 0.0325284 0.0716097 -1.1945304 0.0781868 0.0225760 0.0713336 -1.0608870 49 Al 2.8782449 0.0289373 0.0429594 -0.0012908 2.8482586 0.0514976 -0.0522939 0.0046159 2.9224156 50 Al 2.8782449 0.0289373 -0.0429594 -0.0012908 2.8482586 -0.0514976 0.0522939 -0.0046159 2.9224156 51 Al 2.8782449 -0.0289373 -0.0429594 0.0012908 2.8482586 0.0514976 0.0522939 0.0046159 2.9224156 52 Al 2.8782449 -0.0289373 0.0429594 0.0012908 2.8482586 -0.0514976 -0.0522939 -0.0046159 2.9224156 53 Al 2.8782449 0.0289373 0.0429594 -0.0012908 2.8482586 0.0514976 -0.0522939 0.0046159 2.9224156 54 Al 2.8782449 0.0289373 -0.0429594 -0.0012908 2.8482586 -0.0514976 0.0522939 -0.0046159 2.9224156 55 Al 2.8782449 -0.0289373 -0.0429594 0.0012908 2.8482586 0.0514976 0.0522939 0.0046159 2.9224156 56 Al 2.8782449 -0.0289373 0.0429594 0.0012908 2.8482586 -0.0514976 -0.0522939 -0.0046159 2.9224156 57 Ba 2.6959063 -0.1083882 0.0000000 -0.1208386 2.7499904 0.0000000 -0.0000000 0.0000000 2.5304057 58 Ba 2.6959063 -0.1083882 0.0000000 -0.1208386 2.7499904 0.0000000 -0.0000000 0.0000000 2.5304057 59 Ba 2.6959063 0.1083882 0.0000000 0.1208386 2.7499904 0.0000000 -0.0000000 0.0000000 2.5304057 60 Ba 2.6959063 0.1083882 0.0000000 0.1208386 2.7499904 0.0000000 -0.0000000 0.0000000 2.5304057 61 Ba 2.5765575 0.0875110 0.0000000 0.0909488 2.7119963 0.0000000 -0.0000000 0.0000000 2.6225592 62 Ba 2.5765575 0.0875110 0.0000000 0.0909488 2.7119963 0.0000000 -0.0000000 0.0000000 2.6225592 63 Ba 2.5765575 -0.0875110 0.0000000 -0.0909488 2.7119963 0.0000000 -0.0000000 0.0000000 2.6225592 64 Ba 2.5765575 -0.0875110 0.0000000 -0.0909488 2.7119963 0.0000000 -0.0000000 0.0000000 2.6225592 65 Ba 2.7034985 -0.0515983 0.0000000 -0.0415439 2.5308223 0.0000000 -0.0000000 0.0000000 2.6457512 66 Ba 2.7034985 0.0515983 0.0000000 0.0415439 2.5308223 0.0000000 -0.0000000 0.0000000 2.6457512 67 Ba 2.7034985 -0.0515983 0.0000000 -0.0415439 2.5308223 0.0000000 -0.0000000 0.0000000 2.6457512 68 Ba 2.7034985 0.0515983 0.0000000 0.0415439 2.5308223 0.0000000 -0.0000000 0.0000000 2.6457512 ---------------------------------------------------------------------------- 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: 408/408 Permutation basis: 41820/41820 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5388 Number of blocks in projector: 5388 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: 1222 Use submatrix version of eigh solver. (1) Block: 500 / 1222 (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: 1000 / 1222 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1222 / 1222 (1) 202 eigenvectors found. (1) Complementary block size: 68 (1) Compute compressed projector. (1) Use standard solver. (1) 44 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1090 Use submatrix version of eigh solver. (1) Block: 500 / 1090 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 1090 / 1090 (2) Block: 250 / 590 (2) 242 eigenvectors found. (2) Block: 500 / 590 (2) 242 eigenvectors found. (2) Block: 590 / 590 (2) 86 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 581 eigenvectors found. (1) Complementary block size: 19 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1090 Use submatrix version of eigh solver. (1) Block: 500 / 1090 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 1090 / 1090 (2) Block: 250 / 590 (2) 240 eigenvectors found. (2) Block: 500 / 590 (2) 244 eigenvectors found. (2) Block: 590 / 590 (2) 86 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 662 Use submatrix version of eigh solver. (1) Block: 500 / 662 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 662 / 662 (1) 153 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 662 Use submatrix version of eigh solver. (1) Block: 500 / 662 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 662 / 662 (1) 153 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 662 Use submatrix version of eigh solver. (1) Block: 500 / 662 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 662 / 662 (1) 153 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5388, 5308), data: False |-- (662, 650), data: False |-- (662, 9), data: (662, 21) @ (21, 9) |-- (162, 153), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True |-- (662, 650), data: False |-- (662, 9), data: (662, 21) @ (21, 9) |-- (162, 153), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True |-- (662, 650), data: False |-- (662, 9), data: (662, 21) @ (21, 9) |-- (162, 153), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True |-- (1090, 1080), data: False |-- (1090, 10), data: (1090, 20) @ (20, 10) |-- (590, 580), data: False |-- (590, 10), data: (590, 20) @ (20, 10) |-- (90, 86), data: True |-- (250, 244), data: True |-- (250, 240), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (1090, 1080), data: False |-- (1090, 9), data: (1090, 19) @ (19, 9) |-- (590, 581), data: False |-- (590, 11), data: (590, 20) @ (20, 11) |-- (90, 86), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (500, 490), data: False |-- (500, 8), data: (500, 18) @ (18, 8) |-- (250, 240), data: True |-- (250, 242), data: True |-- (1222, 1198), data: False |-- (1222, 44), data: (1222, 68) @ (68, 44) |-- (222, 202), data: True |-- (500, 476), data: False |-- (500, 18), data: (500, 42) @ (42, 18) |-- (250, 229), data: True |-- (250, 229), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True ----- Solver_atoms: 1 -- 136 / 136 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 1040 - Time: 2.327 Solver_block: 200 / 1040 - Time: 2.354 Solver_block: 300 / 1040 - Time: 2.294 Solver_block: 400 / 1040 - Time: 2.284 Solver_block: 500 / 1040 - Time: 2.379 Solver_block: 600 / 1040 - Time: 2.393 Solver_block: 700 / 1040 - Time: 2.276 Solver_block: 800 / 1040 - Time: 2.264 Solver_block: 900 / 1040 - Time: 2.453 Solver_block: 1000 / 1040 - Time: 2.497 Solver_block: 1040 / 1040 - Time: 1.086 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 25.110 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 408/408 Permutation basis: 41820/41820 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5388 Number of blocks in projector: 5388 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: 1222 Use submatrix version of eigh solver. (1) Block: 500 / 1222 (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: 1000 / 1222 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1222 / 1222 (1) 202 eigenvectors found. (1) Complementary block size: 68 (1) Compute compressed projector. (1) Use standard solver. (1) 44 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1090 Use submatrix version of eigh solver. (1) Block: 500 / 1090 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 1090 / 1090 (2) Block: 250 / 590 (2) 242 eigenvectors found. (2) Block: 500 / 590 (2) 242 eigenvectors found. (2) Block: 590 / 590 (2) 86 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 581 eigenvectors found. (1) Complementary block size: 19 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1090 Use submatrix version of eigh solver. (1) Block: 500 / 1090 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 1090 / 1090 (2) Block: 250 / 590 (2) 240 eigenvectors found. (2) Block: 500 / 590 (2) 244 eigenvectors found. (2) Block: 590 / 590 (2) 86 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 662 Use submatrix version of eigh solver. (1) Block: 500 / 662 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 662 / 662 (1) 153 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 662 Use submatrix version of eigh solver. (1) Block: 500 / 662 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 662 / 662 (1) 153 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 662 Use submatrix version of eigh solver. (1) Block: 500 / 662 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 662 / 662 (1) 153 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5388, 5308), data: False |-- (662, 650), data: False |-- (662, 9), data: (662, 21) @ (21, 9) |-- (162, 153), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True |-- (662, 650), data: False |-- (662, 9), data: (662, 21) @ (21, 9) |-- (162, 153), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True |-- (662, 650), data: False |-- (662, 9), data: (662, 21) @ (21, 9) |-- (162, 153), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True |-- (1090, 1080), data: False |-- (1090, 10), data: (1090, 20) @ (20, 10) |-- (590, 580), data: False |-- (590, 10), data: (590, 20) @ (20, 10) |-- (90, 86), data: True |-- (250, 244), data: True |-- (250, 240), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (1090, 1080), data: False |-- (1090, 9), data: (1090, 19) @ (19, 9) |-- (590, 581), data: False |-- (590, 11), data: (590, 20) @ (20, 11) |-- (90, 86), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (500, 490), data: False |-- (500, 8), data: (500, 18) @ (18, 8) |-- (250, 240), data: True |-- (250, 242), data: True |-- (1222, 1198), data: False |-- (1222, 44), data: (1222, 68) @ (68, 44) |-- (222, 202), data: True |-- (500, 476), data: False |-- (500, 18), data: (500, 42) @ (42, 18) |-- (250, 229), data: True |-- (250, 229), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:31:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:31:32]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.852590640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.167285830000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.503526519999998 Atomic positions (fractional): 1 F 0.05255015691506 0.75085207449306 0.14805441524207 18.998 2 F 0.94744984308494 0.24914792550694 0.14805441524207 18.998 3 F 0.55255015691506 0.74914792550694 0.35194558475793 18.998 4 F 0.44744984308494 0.25085207449306 0.35194558475793 18.998 5 F 0.94744984308494 0.24914792550694 0.85194558475793 18.998 6 F 0.05255015691506 0.75085207449306 0.85194558475793 18.998 7 F 0.44744984308494 0.25085207449306 0.64805441524207 18.998 8 F 0.55255015691506 0.74914792550694 0.64805441524207 18.998 9 F 0.09221628652333 0.89645061522995 0.36538011708977 18.998 10 F 0.90778371347667 0.10354938477005 0.36538011708977 18.998 11 F 0.59221628652333 0.60354938477005 0.13461988291023 18.998 12 F 0.40778371347667 0.39645061522995 0.13461988291023 18.998 13 F 0.90778371347667 0.10354938477005 0.63461988291023 18.998 14 F 0.09221628652333 0.89645061522995 0.63461988291023 18.998 15 F 0.40778371347667 0.39645061522995 0.86538011708977 18.998 16 F 0.59221628652333 0.60354938477005 0.86538011708977 18.998 17 F 0.73328477049521 0.44811880262734 0.71567636489458 18.998 18 F 0.26671522950479 0.55188119737266 0.28432363510541 18.998 19 F 0.76671522950479 0.94811880262734 0.21567636489458 18.998 20 F 0.23328477049521 0.05188119737266 0.21567636489458 18.998 21 F 0.00000000000000 0.00000000000000 0.86645821905990 18.998 22 F 0.50000000000000 0.50000000000000 0.63354178094010 18.998 23 F 0.00000000000000 0.00000000000000 0.13354178094010 18.998 24 F 0.50000000000000 0.50000000000000 0.36645821905990 18.998 25 F 0.20194788592421 0.90639217317509 0.00000000000000 18.998 26 F 0.79805211407579 0.09360782682491 0.00000000000000 18.998 27 F 0.70194788592421 0.59360782682491 0.50000000000000 18.998 28 F 0.29805211407579 0.40639217317509 0.50000000000000 18.998 29 F 0.85562844582010 0.52393579146569 0.00000000000000 18.998 30 F 0.14437155417990 0.47606420853431 0.00000000000000 18.998 31 F 0.35562844582010 0.97606420853431 0.50000000000000 18.998 32 F 0.64437155417990 0.02393579146569 0.50000000000000 18.998 33 F 0.53473740932169 0.85746512228992 0.00000000000000 18.998 34 F 0.46526259067831 0.14253487771008 0.00000000000000 18.998 35 F 0.03473740932169 0.64253487771008 0.50000000000000 18.998 36 F 0.96526259067831 0.35746512228992 0.50000000000000 18.998 37 F 0.79886908014069 0.68875970581925 0.72265230482143 18.998 38 F 0.20113091985931 0.31124029418075 0.72265230482143 18.998 39 F 0.29886908014069 0.81124029418075 0.77734769517857 18.998 40 F 0.70113091985931 0.18875970581925 0.77734769517857 18.998 41 F 0.20113091985931 0.31124029418075 0.27734769517857 18.998 42 F 0.79886908014069 0.68875970581925 0.27734769517857 18.998 43 F 0.70113091985931 0.18875970581925 0.22265230482143 18.998 44 F 0.29886908014069 0.81124029418075 0.22265230482143 18.998 45 F 0.76671522950479 0.94811880262734 0.78432363510542 18.998 46 F 0.23328477049521 0.05188119737266 0.78432363510542 18.998 47 F 0.26671522950479 0.55188119737266 0.71567636489458 18.998 48 F 0.73328477049521 0.44811880262734 0.28432363510541 18.998 49 Al 0.14341709036904 0.89797519821388 0.18610908466052 26.982 50 Al 0.85658290963096 0.10202480178612 0.18610908466052 26.982 51 Al 0.64341709036904 0.60202480178612 0.31389091533948 26.982 52 Al 0.35658290963096 0.39797519821388 0.31389091533948 26.982 53 Al 0.85658290963096 0.10202480178612 0.81389091533948 26.982 54 Al 0.14341709036904 0.89797519821388 0.81389091533948 26.982 55 Al 0.35658290963096 0.39797519821388 0.68610908466052 26.982 56 Al 0.64341709036904 0.60202480178612 0.68610908466052 26.982 57 Ba 0.85099127986430 0.85566574976971 0.50000000000000 137.327 58 Ba 0.14900872013570 0.14433425023029 0.50000000000000 137.327 59 Ba 0.35099127986430 0.64433425023029 0.00000000000000 137.327 60 Ba 0.64900872013570 0.35566574976971 0.00000000000000 137.327 61 Ba 0.71125334580991 0.26989350585365 0.50000000000000 137.327 62 Ba 0.28874665419009 0.73010649414635 0.50000000000000 137.327 63 Ba 0.21125334580991 0.23010649414635 0.00000000000000 137.327 64 Ba 0.78874665419009 0.76989350585365 0.00000000000000 137.327 65 Ba 0.00000000000000 0.50000000000000 0.25179593531530 137.327 66 Ba 0.50000000000000 0.00000000000000 0.24820406468470 137.327 67 Ba 0.00000000000000 0.50000000000000 0.74820406468470 137.327 68 Ba 0.50000000000000 0.00000000000000 0.75179593531530 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.852590640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.167285830000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.007053039999995 Atomic positions (fractional): 1 F 0.05255015691506 0.75085207449306 0.07402720762104 18.998 > 1 2 F 0.05255015691506 0.75085207449306 0.57402720762104 18.998 > 1 3 F 0.94744984308494 0.24914792550694 0.07402720762104 18.998 > 3 4 F 0.94744984308494 0.24914792550694 0.57402720762104 18.998 > 3 5 F 0.55255015691506 0.74914792550694 0.17597279237896 18.998 > 5 6 F 0.55255015691506 0.74914792550694 0.67597279237896 18.998 > 5 7 F 0.44744984308494 0.25085207449306 0.17597279237896 18.998 > 7 8 F 0.44744984308494 0.25085207449306 0.67597279237896 18.998 > 7 9 F 0.94744984308494 0.24914792550694 0.42597279237896 18.998 > 9 10 F 0.94744984308494 0.24914792550694 0.92597279237896 18.998 > 9 11 F 0.05255015691506 0.75085207449306 0.42597279237896 18.998 > 11 12 F 0.05255015691506 0.75085207449306 0.92597279237896 18.998 > 11 13 F 0.44744984308494 0.25085207449306 0.32402720762104 18.998 > 13 14 F 0.44744984308494 0.25085207449306 0.82402720762104 18.998 > 13 15 F 0.55255015691506 0.74914792550694 0.32402720762104 18.998 > 15 16 F 0.55255015691506 0.74914792550694 0.82402720762104 18.998 > 15 17 F 0.09221628652333 0.89645061522995 0.18269005854488 18.998 > 17 18 F 0.09221628652333 0.89645061522995 0.68269005854488 18.998 > 17 19 F 0.90778371347667 0.10354938477005 0.18269005854488 18.998 > 19 20 F 0.90778371347667 0.10354938477005 0.68269005854488 18.998 > 19 21 F 0.59221628652333 0.60354938477005 0.06730994145511 18.998 > 21 22 F 0.59221628652333 0.60354938477005 0.56730994145512 18.998 > 21 23 F 0.40778371347667 0.39645061522995 0.06730994145511 18.998 > 23 24 F 0.40778371347667 0.39645061522995 0.56730994145512 18.998 > 23 25 F 0.90778371347667 0.10354938477005 0.31730994145512 18.998 > 25 26 F 0.90778371347667 0.10354938477005 0.81730994145512 18.998 > 25 27 F 0.09221628652333 0.89645061522995 0.31730994145512 18.998 > 27 28 F 0.09221628652333 0.89645061522995 0.81730994145512 18.998 > 27 29 F 0.40778371347667 0.39645061522995 0.43269005854488 18.998 > 29 30 F 0.40778371347667 0.39645061522995 0.93269005854488 18.998 > 29 31 F 0.59221628652333 0.60354938477005 0.43269005854488 18.998 > 31 32 F 0.59221628652333 0.60354938477005 0.93269005854488 18.998 > 31 33 F 0.73328477049521 0.44811880262734 0.35783818244729 18.998 > 33 34 F 0.73328477049521 0.44811880262734 0.85783818244729 18.998 > 33 35 F 0.26671522950479 0.55188119737266 0.14216181755271 18.998 > 35 36 F 0.26671522950479 0.55188119737266 0.64216181755271 18.998 > 35 37 F 0.76671522950479 0.94811880262734 0.10783818244729 18.998 > 37 38 F 0.76671522950479 0.94811880262734 0.60783818244729 18.998 > 37 39 F 0.23328477049521 0.05188119737266 0.10783818244729 18.998 > 39 40 F 0.23328477049521 0.05188119737266 0.60783818244729 18.998 > 39 41 F 0.00000000000000 0.00000000000000 0.43322910952995 18.998 > 41 42 F 0.00000000000000 0.00000000000000 0.93322910952995 18.998 > 41 43 F 0.50000000000000 0.50000000000000 0.31677089047005 18.998 > 43 44 F 0.50000000000000 0.50000000000000 0.81677089047005 18.998 > 43 45 F 0.00000000000000 0.00000000000000 0.06677089047005 18.998 > 45 46 F 0.00000000000000 0.00000000000000 0.56677089047005 18.998 > 45 47 F 0.50000000000000 0.50000000000000 0.18322910952995 18.998 > 47 48 F 0.50000000000000 0.50000000000000 0.68322910952995 18.998 > 47 49 F 0.20194788592421 0.90639217317509 0.00000000000000 18.998 > 49 50 F 0.20194788592421 0.90639217317509 0.50000000000000 18.998 > 49 51 F 0.79805211407579 0.09360782682491 0.00000000000000 18.998 > 51 52 F 0.79805211407579 0.09360782682491 0.50000000000000 18.998 > 51 53 F 0.70194788592421 0.59360782682491 0.25000000000000 18.998 > 53 54 F 0.70194788592421 0.59360782682491 0.75000000000000 18.998 > 53 55 F 0.29805211407579 0.40639217317509 0.25000000000000 18.998 > 55 56 F 0.29805211407579 0.40639217317509 0.75000000000000 18.998 > 55 57 F 0.85562844582010 0.52393579146569 0.00000000000000 18.998 > 57 58 F 0.85562844582010 0.52393579146569 0.50000000000000 18.998 > 57 59 F 0.14437155417990 0.47606420853431 0.00000000000000 18.998 > 59 60 F 0.14437155417990 0.47606420853431 0.50000000000000 18.998 > 59 61 F 0.35562844582010 0.97606420853431 0.25000000000000 18.998 > 61 62 F 0.35562844582010 0.97606420853431 0.75000000000000 18.998 > 61 63 F 0.64437155417990 0.02393579146569 0.25000000000000 18.998 > 63 64 F 0.64437155417990 0.02393579146569 0.75000000000000 18.998 > 63 65 F 0.53473740932169 0.85746512228992 0.00000000000000 18.998 > 65 66 F 0.53473740932169 0.85746512228992 0.50000000000000 18.998 > 65 67 F 0.46526259067831 0.14253487771008 0.00000000000000 18.998 > 67 68 F 0.46526259067831 0.14253487771008 0.50000000000000 18.998 > 67 69 F 0.03473740932169 0.64253487771008 0.25000000000000 18.998 > 69 70 F 0.03473740932169 0.64253487771008 0.75000000000000 18.998 > 69 71 F 0.96526259067831 0.35746512228992 0.25000000000000 18.998 > 71 72 F 0.96526259067831 0.35746512228992 0.75000000000000 18.998 > 71 73 F 0.79886908014069 0.68875970581925 0.36132615241071 18.998 > 73 74 F 0.79886908014069 0.68875970581925 0.86132615241071 18.998 > 73 75 F 0.20113091985931 0.31124029418075 0.36132615241071 18.998 > 75 76 F 0.20113091985931 0.31124029418075 0.86132615241071 18.998 > 75 77 F 0.29886908014069 0.81124029418075 0.38867384758929 18.998 > 77 78 F 0.29886908014069 0.81124029418075 0.88867384758929 18.998 > 77 79 F 0.70113091985931 0.18875970581925 0.38867384758929 18.998 > 79 80 F 0.70113091985931 0.18875970581925 0.88867384758929 18.998 > 79 81 F 0.20113091985931 0.31124029418075 0.13867384758929 18.998 > 81 82 F 0.20113091985931 0.31124029418075 0.63867384758929 18.998 > 81 83 F 0.79886908014069 0.68875970581925 0.13867384758929 18.998 > 83 84 F 0.79886908014069 0.68875970581925 0.63867384758929 18.998 > 83 85 F 0.70113091985931 0.18875970581925 0.11132615241071 18.998 > 85 86 F 0.70113091985931 0.18875970581925 0.61132615241071 18.998 > 85 87 F 0.29886908014069 0.81124029418075 0.11132615241071 18.998 > 87 88 F 0.29886908014069 0.81124029418075 0.61132615241071 18.998 > 87 89 F 0.76671522950479 0.94811880262734 0.39216181755271 18.998 > 89 90 F 0.76671522950479 0.94811880262734 0.89216181755271 18.998 > 89 91 F 0.23328477049521 0.05188119737266 0.39216181755271 18.998 > 91 92 F 0.23328477049521 0.05188119737266 0.89216181755271 18.998 > 91 93 F 0.26671522950479 0.55188119737266 0.35783818244729 18.998 > 93 94 F 0.26671522950479 0.55188119737266 0.85783818244729 18.998 > 93 95 F 0.73328477049521 0.44811880262734 0.14216181755271 18.998 > 95 96 F 0.73328477049521 0.44811880262734 0.64216181755271 18.998 > 95 97 Al 0.14341709036904 0.89797519821388 0.09305454233026 26.982 > 97 98 Al 0.14341709036904 0.89797519821388 0.59305454233026 26.982 > 97 99 Al 0.85658290963096 0.10202480178612 0.09305454233026 26.982 > 99 100 Al 0.85658290963096 0.10202480178612 0.59305454233026 26.982 > 99 101 Al 0.64341709036904 0.60202480178612 0.15694545766974 26.982 > 101 102 Al 0.64341709036904 0.60202480178612 0.65694545766974 26.982 > 101 103 Al 0.35658290963096 0.39797519821388 0.15694545766974 26.982 > 103 104 Al 0.35658290963096 0.39797519821388 0.65694545766974 26.982 > 103 105 Al 0.85658290963096 0.10202480178612 0.40694545766974 26.982 > 105 106 Al 0.85658290963096 0.10202480178612 0.90694545766974 26.982 > 105 107 Al 0.14341709036904 0.89797519821388 0.40694545766974 26.982 > 107 108 Al 0.14341709036904 0.89797519821388 0.90694545766974 26.982 > 107 109 Al 0.35658290963096 0.39797519821388 0.34305454233026 26.982 > 109 110 Al 0.35658290963096 0.39797519821388 0.84305454233026 26.982 > 109 111 Al 0.64341709036904 0.60202480178612 0.34305454233026 26.982 > 111 112 Al 0.64341709036904 0.60202480178612 0.84305454233026 26.982 > 111 113 Ba 0.85099127986430 0.85566574976971 0.25000000000000 137.327 > 113 114 Ba 0.85099127986430 0.85566574976971 0.75000000000000 137.327 > 113 115 Ba 0.14900872013570 0.14433425023029 0.25000000000000 137.327 > 115 116 Ba 0.14900872013570 0.14433425023029 0.75000000000000 137.327 > 115 117 Ba 0.35099127986430 0.64433425023029 0.00000000000000 137.327 > 117 118 Ba 0.35099127986430 0.64433425023029 0.50000000000000 137.327 > 117 119 Ba 0.64900872013570 0.35566574976971 0.00000000000000 137.327 > 119 120 Ba 0.64900872013570 0.35566574976971 0.50000000000000 137.327 > 119 121 Ba 0.71125334580991 0.26989350585365 0.25000000000000 137.327 > 121 122 Ba 0.71125334580991 0.26989350585365 0.75000000000000 137.327 > 121 123 Ba 0.28874665419009 0.73010649414635 0.25000000000000 137.327 > 123 124 Ba 0.28874665419009 0.73010649414635 0.75000000000000 137.327 > 123 125 Ba 0.21125334580991 0.23010649414635 0.00000000000000 137.327 > 125 126 Ba 0.21125334580991 0.23010649414635 0.50000000000000 137.327 > 125 127 Ba 0.78874665419009 0.76989350585365 0.00000000000000 137.327 > 127 128 Ba 0.78874665419009 0.76989350585365 0.50000000000000 137.327 > 127 129 Ba 0.00000000000000 0.50000000000000 0.12589796765765 137.327 > 129 130 Ba 0.00000000000000 0.50000000000000 0.62589796765765 137.327 > 129 131 Ba 0.50000000000000 0.00000000000000 0.12410203234235 137.327 > 131 132 Ba 0.50000000000000 0.00000000000000 0.62410203234235 137.327 > 131 133 Ba 0.00000000000000 0.50000000000000 0.37410203234235 137.327 > 133 134 Ba 0.00000000000000 0.50000000000000 0.87410203234235 137.327 > 133 135 Ba 0.50000000000000 0.00000000000000 0.37589796765765 137.327 > 135 136 Ba 0.50000000000000 0.00000000000000 0.87589796765765 137.327 > 135 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3959585 0.0000000 0.0000000 0.0000000 2.3935163 0.0000000 0.0000000 0.0000000 2.3833275 -------------------------- Born effective charges -------------------------- 1 F -1.1022968 -0.1961405 -0.0883216 -0.2097110 -1.2995567 0.0036506 -0.0731146 0.0232713 -0.8830217 2 F -1.1022968 -0.1961405 0.0883216 -0.2097110 -1.2995567 -0.0036506 0.0731146 -0.0232713 -0.8830217 3 F -1.1022968 0.1961405 0.0883216 0.2097110 -1.2995567 0.0036506 0.0731146 0.0232713 -0.8830217 4 F -1.1022968 0.1961405 -0.0883216 0.2097110 -1.2995567 -0.0036506 -0.0731146 -0.0232713 -0.8830217 5 F -1.1022968 -0.1961405 -0.0883216 -0.2097110 -1.2995567 0.0036506 -0.0731146 0.0232713 -0.8830217 6 F -1.1022968 -0.1961405 0.0883216 -0.2097110 -1.2995567 -0.0036506 0.0731146 -0.0232713 -0.8830217 7 F -1.1022968 0.1961405 0.0883216 0.2097110 -1.2995567 0.0036506 0.0731146 0.0232713 -0.8830217 8 F -1.1022968 0.1961405 -0.0883216 0.2097110 -1.2995567 -0.0036506 -0.0731146 -0.0232713 -0.8830217 9 F -1.1016497 0.0111120 0.1504399 0.0171994 -0.9781892 -0.0087659 0.1642487 0.0010852 -1.2582786 10 F -1.1016497 0.0111120 -0.1504399 0.0171994 -0.9781892 0.0087659 -0.1642487 -0.0010852 -1.2582786 11 F -1.1016497 -0.0111120 -0.1504399 -0.0171994 -0.9781892 -0.0087659 -0.1642487 0.0010852 -1.2582786 12 F -1.1016497 -0.0111120 0.1504399 -0.0171994 -0.9781892 0.0087659 0.1642487 -0.0010852 -1.2582786 13 F -1.1016497 0.0111120 0.1504399 0.0171994 -0.9781892 -0.0087659 0.1642487 0.0010852 -1.2582786 14 F -1.1016497 0.0111120 -0.1504399 0.0171994 -0.9781892 0.0087659 -0.1642487 -0.0010852 -1.2582786 15 F -1.1016497 -0.0111120 -0.1504399 -0.0171994 -0.9781892 -0.0087659 -0.1642487 0.0010852 -1.2582786 16 F -1.1016497 -0.0111120 0.1504399 -0.0171994 -0.9781892 0.0087659 0.1642487 -0.0010852 -1.2582786 17 F -1.1559219 0.1084728 -0.0325284 0.0716097 -1.1945304 -0.0781868 -0.0225760 -0.0713336 -1.0608870 18 F -1.1559219 0.1084728 -0.0325284 0.0716097 -1.1945304 -0.0781868 -0.0225760 -0.0713336 -1.0608870 19 F -1.1559219 -0.1084728 0.0325284 -0.0716097 -1.1945304 -0.0781868 0.0225760 -0.0713336 -1.0608870 20 F -1.1559219 -0.1084728 -0.0325284 -0.0716097 -1.1945304 0.0781868 -0.0225760 0.0713336 -1.0608870 21 F -1.3149611 0.3317742 0.0000000 0.3358123 -1.0701271 0.0000000 -0.0000000 0.0000000 -0.8177036 22 F -1.3149611 -0.3317742 0.0000000 -0.3358123 -1.0701271 0.0000000 -0.0000000 0.0000000 -0.8177036 23 F -1.3149611 0.3317742 0.0000000 0.3358123 -1.0701271 0.0000000 -0.0000000 0.0000000 -0.8177036 24 F -1.3149611 -0.3317742 0.0000000 -0.3358123 -1.0701271 0.0000000 -0.0000000 0.0000000 -0.8177036 25 F -0.8226872 0.0314456 0.0000000 0.0343340 -0.9150573 0.0000000 -0.0000000 0.0000000 -1.5539415 26 F -0.8226872 0.0314456 0.0000000 0.0343340 -0.9150573 0.0000000 -0.0000000 0.0000000 -1.5539415 27 F -0.8226872 -0.0314456 0.0000000 -0.0343340 -0.9150573 0.0000000 -0.0000000 0.0000000 -1.5539415 28 F -0.8226872 -0.0314456 0.0000000 -0.0343340 -0.9150573 0.0000000 -0.0000000 0.0000000 -1.5539415 29 F -1.2135002 -0.0448010 0.0000000 -0.0639177 -1.3851119 0.0000000 -0.0000000 0.0000000 -1.2585544 30 F -1.2135002 -0.0448010 0.0000000 -0.0639177 -1.3851119 0.0000000 -0.0000000 0.0000000 -1.2585544 31 F -1.2135002 0.0448010 0.0000000 0.0639177 -1.3851119 0.0000000 -0.0000000 0.0000000 -1.2585544 32 F -1.2135002 0.0448010 0.0000000 0.0639177 -1.3851119 0.0000000 -0.0000000 0.0000000 -1.2585544 33 F -1.3205899 0.0261175 0.0000000 0.0412980 -1.2148317 0.0000000 -0.0000000 0.0000000 -1.2783302 34 F -1.3205899 0.0261175 0.0000000 0.0412980 -1.2148317 0.0000000 -0.0000000 0.0000000 -1.2783302 35 F -1.3205899 -0.0261175 0.0000000 -0.0412980 -1.2148317 0.0000000 -0.0000000 0.0000000 -1.2783302 36 F -1.3205899 -0.0261175 0.0000000 -0.0412980 -1.2148317 0.0000000 -0.0000000 0.0000000 -1.2783302 37 F -1.1704884 -0.0461705 -0.0187986 -0.0651792 -1.0798228 0.0598047 -0.0268272 0.0446715 -1.1653214 38 F -1.1704884 -0.0461705 0.0187986 -0.0651792 -1.0798228 -0.0598047 0.0268272 -0.0446715 -1.1653214 39 F -1.1704884 0.0461705 0.0187986 0.0651792 -1.0798228 0.0598047 0.0268272 0.0446715 -1.1653214 40 F -1.1704884 0.0461705 -0.0187986 0.0651792 -1.0798228 -0.0598047 -0.0268272 -0.0446715 -1.1653214 41 F -1.1704884 -0.0461705 -0.0187986 -0.0651792 -1.0798228 0.0598047 -0.0268272 0.0446715 -1.1653214 42 F -1.1704884 -0.0461705 0.0187986 -0.0651792 -1.0798228 -0.0598047 0.0268272 -0.0446715 -1.1653214 43 F -1.1704884 0.0461705 0.0187986 0.0651792 -1.0798228 0.0598047 0.0268272 0.0446715 -1.1653214 44 F -1.1704884 0.0461705 -0.0187986 0.0651792 -1.0798228 -0.0598047 -0.0268272 -0.0446715 -1.1653214 45 F -1.1559219 -0.1084728 -0.0325284 -0.0716097 -1.1945304 0.0781868 -0.0225760 0.0713336 -1.0608870 46 F -1.1559219 -0.1084728 0.0325284 -0.0716097 -1.1945304 -0.0781868 0.0225760 -0.0713336 -1.0608870 47 F -1.1559219 0.1084728 0.0325284 0.0716097 -1.1945304 0.0781868 0.0225760 0.0713336 -1.0608870 48 F -1.1559219 0.1084728 0.0325284 0.0716097 -1.1945304 0.0781868 0.0225760 0.0713336 -1.0608870 49 Al 2.8782449 0.0289373 0.0429594 -0.0012908 2.8482586 0.0514976 -0.0522939 0.0046159 2.9224156 50 Al 2.8782449 0.0289373 -0.0429594 -0.0012908 2.8482586 -0.0514976 0.0522939 -0.0046159 2.9224156 51 Al 2.8782449 -0.0289373 -0.0429594 0.0012908 2.8482586 0.0514976 0.0522939 0.0046159 2.9224156 52 Al 2.8782449 -0.0289373 0.0429594 0.0012908 2.8482586 -0.0514976 -0.0522939 -0.0046159 2.9224156 53 Al 2.8782449 0.0289373 0.0429594 -0.0012908 2.8482586 0.0514976 -0.0522939 0.0046159 2.9224156 54 Al 2.8782449 0.0289373 -0.0429594 -0.0012908 2.8482586 -0.0514976 0.0522939 -0.0046159 2.9224156 55 Al 2.8782449 -0.0289373 -0.0429594 0.0012908 2.8482586 0.0514976 0.0522939 0.0046159 2.9224156 56 Al 2.8782449 -0.0289373 0.0429594 0.0012908 2.8482586 -0.0514976 -0.0522939 -0.0046159 2.9224156 57 Ba 2.6959063 -0.1083882 0.0000000 -0.1208386 2.7499904 0.0000000 -0.0000000 0.0000000 2.5304057 58 Ba 2.6959063 -0.1083882 0.0000000 -0.1208386 2.7499904 0.0000000 -0.0000000 0.0000000 2.5304057 59 Ba 2.6959063 0.1083882 0.0000000 0.1208386 2.7499904 0.0000000 -0.0000000 0.0000000 2.5304057 60 Ba 2.6959063 0.1083882 0.0000000 0.1208386 2.7499904 0.0000000 -0.0000000 0.0000000 2.5304057 61 Ba 2.5765575 0.0875110 0.0000000 0.0909488 2.7119963 0.0000000 -0.0000000 0.0000000 2.6225592 62 Ba 2.5765575 0.0875110 0.0000000 0.0909488 2.7119963 0.0000000 -0.0000000 0.0000000 2.6225592 63 Ba 2.5765575 -0.0875110 0.0000000 -0.0909488 2.7119963 0.0000000 -0.0000000 0.0000000 2.6225592 64 Ba 2.5765575 -0.0875110 0.0000000 -0.0909488 2.7119963 0.0000000 -0.0000000 0.0000000 2.6225592 65 Ba 2.7034985 -0.0515983 0.0000000 -0.0415439 2.5308223 0.0000000 -0.0000000 0.0000000 2.6457512 66 Ba 2.7034985 0.0515983 0.0000000 0.0415439 2.5308223 0.0000000 -0.0000000 0.0000000 2.6457512 67 Ba 2.7034985 -0.0515983 0.0000000 -0.0415439 2.5308223 0.0000000 -0.0000000 0.0000000 2.6457512 68 Ba 2.7034985 0.0515983 0.0000000 0.0415439 2.5308223 0.0000000 -0.0000000 0.0000000 2.6457512 ---------------------------------------------------------------------------- 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[ 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[ 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[ 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[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, 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[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:32:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:32:55]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.852590640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.167285830000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.503526519999998 Atomic positions (fractional): 1 F 0.05255015691506 0.75085207449306 0.14805441524207 18.998 2 F 0.94744984308494 0.24914792550694 0.14805441524207 18.998 3 F 0.55255015691506 0.74914792550694 0.35194558475793 18.998 4 F 0.44744984308494 0.25085207449306 0.35194558475793 18.998 5 F 0.94744984308494 0.24914792550694 0.85194558475793 18.998 6 F 0.05255015691506 0.75085207449306 0.85194558475793 18.998 7 F 0.44744984308494 0.25085207449306 0.64805441524207 18.998 8 F 0.55255015691506 0.74914792550694 0.64805441524207 18.998 9 F 0.09221628652333 0.89645061522995 0.36538011708977 18.998 10 F 0.90778371347667 0.10354938477005 0.36538011708977 18.998 11 F 0.59221628652333 0.60354938477005 0.13461988291023 18.998 12 F 0.40778371347667 0.39645061522995 0.13461988291023 18.998 13 F 0.90778371347667 0.10354938477005 0.63461988291023 18.998 14 F 0.09221628652333 0.89645061522995 0.63461988291023 18.998 15 F 0.40778371347667 0.39645061522995 0.86538011708977 18.998 16 F 0.59221628652333 0.60354938477005 0.86538011708977 18.998 17 F 0.73328477049521 0.44811880262734 0.71567636489458 18.998 18 F 0.26671522950479 0.55188119737266 0.28432363510541 18.998 19 F 0.76671522950479 0.94811880262734 0.21567636489458 18.998 20 F 0.23328477049521 0.05188119737266 0.21567636489458 18.998 21 F 0.00000000000000 0.00000000000000 0.86645821905990 18.998 22 F 0.50000000000000 0.50000000000000 0.63354178094010 18.998 23 F 0.00000000000000 0.00000000000000 0.13354178094010 18.998 24 F 0.50000000000000 0.50000000000000 0.36645821905990 18.998 25 F 0.20194788592421 0.90639217317509 0.00000000000000 18.998 26 F 0.79805211407579 0.09360782682491 0.00000000000000 18.998 27 F 0.70194788592421 0.59360782682491 0.50000000000000 18.998 28 F 0.29805211407579 0.40639217317509 0.50000000000000 18.998 29 F 0.85562844582010 0.52393579146569 0.00000000000000 18.998 30 F 0.14437155417990 0.47606420853431 0.00000000000000 18.998 31 F 0.35562844582010 0.97606420853431 0.50000000000000 18.998 32 F 0.64437155417990 0.02393579146569 0.50000000000000 18.998 33 F 0.53473740932169 0.85746512228992 0.00000000000000 18.998 34 F 0.46526259067831 0.14253487771008 0.00000000000000 18.998 35 F 0.03473740932169 0.64253487771008 0.50000000000000 18.998 36 F 0.96526259067831 0.35746512228992 0.50000000000000 18.998 37 F 0.79886908014069 0.68875970581925 0.72265230482143 18.998 38 F 0.20113091985931 0.31124029418075 0.72265230482143 18.998 39 F 0.29886908014069 0.81124029418075 0.77734769517857 18.998 40 F 0.70113091985931 0.18875970581925 0.77734769517857 18.998 41 F 0.20113091985931 0.31124029418075 0.27734769517857 18.998 42 F 0.79886908014069 0.68875970581925 0.27734769517857 18.998 43 F 0.70113091985931 0.18875970581925 0.22265230482143 18.998 44 F 0.29886908014069 0.81124029418075 0.22265230482143 18.998 45 F 0.76671522950479 0.94811880262734 0.78432363510542 18.998 46 F 0.23328477049521 0.05188119737266 0.78432363510542 18.998 47 F 0.26671522950479 0.55188119737266 0.71567636489458 18.998 48 F 0.73328477049521 0.44811880262734 0.28432363510541 18.998 49 Al 0.14341709036904 0.89797519821388 0.18610908466052 26.982 50 Al 0.85658290963096 0.10202480178612 0.18610908466052 26.982 51 Al 0.64341709036904 0.60202480178612 0.31389091533948 26.982 52 Al 0.35658290963096 0.39797519821388 0.31389091533948 26.982 53 Al 0.85658290963096 0.10202480178612 0.81389091533948 26.982 54 Al 0.14341709036904 0.89797519821388 0.81389091533948 26.982 55 Al 0.35658290963096 0.39797519821388 0.68610908466052 26.982 56 Al 0.64341709036904 0.60202480178612 0.68610908466052 26.982 57 Ba 0.85099127986430 0.85566574976971 0.50000000000000 137.327 58 Ba 0.14900872013570 0.14433425023029 0.50000000000000 137.327 59 Ba 0.35099127986430 0.64433425023029 0.00000000000000 137.327 60 Ba 0.64900872013570 0.35566574976971 0.00000000000000 137.327 61 Ba 0.71125334580991 0.26989350585365 0.50000000000000 137.327 62 Ba 0.28874665419009 0.73010649414635 0.50000000000000 137.327 63 Ba 0.21125334580991 0.23010649414635 0.00000000000000 137.327 64 Ba 0.78874665419009 0.76989350585365 0.00000000000000 137.327 65 Ba 0.00000000000000 0.50000000000000 0.25179593531530 137.327 66 Ba 0.50000000000000 0.00000000000000 0.24820406468470 137.327 67 Ba 0.00000000000000 0.50000000000000 0.74820406468470 137.327 68 Ba 0.50000000000000 0.00000000000000 0.75179593531530 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.852590640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.167285830000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.007053039999995 Atomic positions (fractional): 1 F 0.05255015691506 0.75085207449306 0.07402720762104 18.998 > 1 2 F 0.05255015691506 0.75085207449306 0.57402720762104 18.998 > 1 3 F 0.94744984308494 0.24914792550694 0.07402720762104 18.998 > 3 4 F 0.94744984308494 0.24914792550694 0.57402720762104 18.998 > 3 5 F 0.55255015691506 0.74914792550694 0.17597279237896 18.998 > 5 6 F 0.55255015691506 0.74914792550694 0.67597279237896 18.998 > 5 7 F 0.44744984308494 0.25085207449306 0.17597279237896 18.998 > 7 8 F 0.44744984308494 0.25085207449306 0.67597279237896 18.998 > 7 9 F 0.94744984308494 0.24914792550694 0.42597279237896 18.998 > 9 10 F 0.94744984308494 0.24914792550694 0.92597279237896 18.998 > 9 11 F 0.05255015691506 0.75085207449306 0.42597279237896 18.998 > 11 12 F 0.05255015691506 0.75085207449306 0.92597279237896 18.998 > 11 13 F 0.44744984308494 0.25085207449306 0.32402720762104 18.998 > 13 14 F 0.44744984308494 0.25085207449306 0.82402720762104 18.998 > 13 15 F 0.55255015691506 0.74914792550694 0.32402720762104 18.998 > 15 16 F 0.55255015691506 0.74914792550694 0.82402720762104 18.998 > 15 17 F 0.09221628652333 0.89645061522995 0.18269005854488 18.998 > 17 18 F 0.09221628652333 0.89645061522995 0.68269005854488 18.998 > 17 19 F 0.90778371347667 0.10354938477005 0.18269005854488 18.998 > 19 20 F 0.90778371347667 0.10354938477005 0.68269005854488 18.998 > 19 21 F 0.59221628652333 0.60354938477005 0.06730994145511 18.998 > 21 22 F 0.59221628652333 0.60354938477005 0.56730994145512 18.998 > 21 23 F 0.40778371347667 0.39645061522995 0.06730994145511 18.998 > 23 24 F 0.40778371347667 0.39645061522995 0.56730994145512 18.998 > 23 25 F 0.90778371347667 0.10354938477005 0.31730994145512 18.998 > 25 26 F 0.90778371347667 0.10354938477005 0.81730994145512 18.998 > 25 27 F 0.09221628652333 0.89645061522995 0.31730994145512 18.998 > 27 28 F 0.09221628652333 0.89645061522995 0.81730994145512 18.998 > 27 29 F 0.40778371347667 0.39645061522995 0.43269005854488 18.998 > 29 30 F 0.40778371347667 0.39645061522995 0.93269005854488 18.998 > 29 31 F 0.59221628652333 0.60354938477005 0.43269005854488 18.998 > 31 32 F 0.59221628652333 0.60354938477005 0.93269005854488 18.998 > 31 33 F 0.73328477049521 0.44811880262734 0.35783818244729 18.998 > 33 34 F 0.73328477049521 0.44811880262734 0.85783818244729 18.998 > 33 35 F 0.26671522950479 0.55188119737266 0.14216181755271 18.998 > 35 36 F 0.26671522950479 0.55188119737266 0.64216181755271 18.998 > 35 37 F 0.76671522950479 0.94811880262734 0.10783818244729 18.998 > 37 38 F 0.76671522950479 0.94811880262734 0.60783818244729 18.998 > 37 39 F 0.23328477049521 0.05188119737266 0.10783818244729 18.998 > 39 40 F 0.23328477049521 0.05188119737266 0.60783818244729 18.998 > 39 41 F 0.00000000000000 0.00000000000000 0.43322910952995 18.998 > 41 42 F 0.00000000000000 0.00000000000000 0.93322910952995 18.998 > 41 43 F 0.50000000000000 0.50000000000000 0.31677089047005 18.998 > 43 44 F 0.50000000000000 0.50000000000000 0.81677089047005 18.998 > 43 45 F 0.00000000000000 0.00000000000000 0.06677089047005 18.998 > 45 46 F 0.00000000000000 0.00000000000000 0.56677089047005 18.998 > 45 47 F 0.50000000000000 0.50000000000000 0.18322910952995 18.998 > 47 48 F 0.50000000000000 0.50000000000000 0.68322910952995 18.998 > 47 49 F 0.20194788592421 0.90639217317509 0.00000000000000 18.998 > 49 50 F 0.20194788592421 0.90639217317509 0.50000000000000 18.998 > 49 51 F 0.79805211407579 0.09360782682491 0.00000000000000 18.998 > 51 52 F 0.79805211407579 0.09360782682491 0.50000000000000 18.998 > 51 53 F 0.70194788592421 0.59360782682491 0.25000000000000 18.998 > 53 54 F 0.70194788592421 0.59360782682491 0.75000000000000 18.998 > 53 55 F 0.29805211407579 0.40639217317509 0.25000000000000 18.998 > 55 56 F 0.29805211407579 0.40639217317509 0.75000000000000 18.998 > 55 57 F 0.85562844582010 0.52393579146569 0.00000000000000 18.998 > 57 58 F 0.85562844582010 0.52393579146569 0.50000000000000 18.998 > 57 59 F 0.14437155417990 0.47606420853431 0.00000000000000 18.998 > 59 60 F 0.14437155417990 0.47606420853431 0.50000000000000 18.998 > 59 61 F 0.35562844582010 0.97606420853431 0.25000000000000 18.998 > 61 62 F 0.35562844582010 0.97606420853431 0.75000000000000 18.998 > 61 63 F 0.64437155417990 0.02393579146569 0.25000000000000 18.998 > 63 64 F 0.64437155417990 0.02393579146569 0.75000000000000 18.998 > 63 65 F 0.53473740932169 0.85746512228992 0.00000000000000 18.998 > 65 66 F 0.53473740932169 0.85746512228992 0.50000000000000 18.998 > 65 67 F 0.46526259067831 0.14253487771008 0.00000000000000 18.998 > 67 68 F 0.46526259067831 0.14253487771008 0.50000000000000 18.998 > 67 69 F 0.03473740932169 0.64253487771008 0.25000000000000 18.998 > 69 70 F 0.03473740932169 0.64253487771008 0.75000000000000 18.998 > 69 71 F 0.96526259067831 0.35746512228992 0.25000000000000 18.998 > 71 72 F 0.96526259067831 0.35746512228992 0.75000000000000 18.998 > 71 73 F 0.79886908014069 0.68875970581925 0.36132615241071 18.998 > 73 74 F 0.79886908014069 0.68875970581925 0.86132615241071 18.998 > 73 75 F 0.20113091985931 0.31124029418075 0.36132615241071 18.998 > 75 76 F 0.20113091985931 0.31124029418075 0.86132615241071 18.998 > 75 77 F 0.29886908014069 0.81124029418075 0.38867384758929 18.998 > 77 78 F 0.29886908014069 0.81124029418075 0.88867384758929 18.998 > 77 79 F 0.70113091985931 0.18875970581925 0.38867384758929 18.998 > 79 80 F 0.70113091985931 0.18875970581925 0.88867384758929 18.998 > 79 81 F 0.20113091985931 0.31124029418075 0.13867384758929 18.998 > 81 82 F 0.20113091985931 0.31124029418075 0.63867384758929 18.998 > 81 83 F 0.79886908014069 0.68875970581925 0.13867384758929 18.998 > 83 84 F 0.79886908014069 0.68875970581925 0.63867384758929 18.998 > 83 85 F 0.70113091985931 0.18875970581925 0.11132615241071 18.998 > 85 86 F 0.70113091985931 0.18875970581925 0.61132615241071 18.998 > 85 87 F 0.29886908014069 0.81124029418075 0.11132615241071 18.998 > 87 88 F 0.29886908014069 0.81124029418075 0.61132615241071 18.998 > 87 89 F 0.76671522950479 0.94811880262734 0.39216181755271 18.998 > 89 90 F 0.76671522950479 0.94811880262734 0.89216181755271 18.998 > 89 91 F 0.23328477049521 0.05188119737266 0.39216181755271 18.998 > 91 92 F 0.23328477049521 0.05188119737266 0.89216181755271 18.998 > 91 93 F 0.26671522950479 0.55188119737266 0.35783818244729 18.998 > 93 94 F 0.26671522950479 0.55188119737266 0.85783818244729 18.998 > 93 95 F 0.73328477049521 0.44811880262734 0.14216181755271 18.998 > 95 96 F 0.73328477049521 0.44811880262734 0.64216181755271 18.998 > 95 97 Al 0.14341709036904 0.89797519821388 0.09305454233026 26.982 > 97 98 Al 0.14341709036904 0.89797519821388 0.59305454233026 26.982 > 97 99 Al 0.85658290963096 0.10202480178612 0.09305454233026 26.982 > 99 100 Al 0.85658290963096 0.10202480178612 0.59305454233026 26.982 > 99 101 Al 0.64341709036904 0.60202480178612 0.15694545766974 26.982 > 101 102 Al 0.64341709036904 0.60202480178612 0.65694545766974 26.982 > 101 103 Al 0.35658290963096 0.39797519821388 0.15694545766974 26.982 > 103 104 Al 0.35658290963096 0.39797519821388 0.65694545766974 26.982 > 103 105 Al 0.85658290963096 0.10202480178612 0.40694545766974 26.982 > 105 106 Al 0.85658290963096 0.10202480178612 0.90694545766974 26.982 > 105 107 Al 0.14341709036904 0.89797519821388 0.40694545766974 26.982 > 107 108 Al 0.14341709036904 0.89797519821388 0.90694545766974 26.982 > 107 109 Al 0.35658290963096 0.39797519821388 0.34305454233026 26.982 > 109 110 Al 0.35658290963096 0.39797519821388 0.84305454233026 26.982 > 109 111 Al 0.64341709036904 0.60202480178612 0.34305454233026 26.982 > 111 112 Al 0.64341709036904 0.60202480178612 0.84305454233026 26.982 > 111 113 Ba 0.85099127986430 0.85566574976971 0.25000000000000 137.327 > 113 114 Ba 0.85099127986430 0.85566574976971 0.75000000000000 137.327 > 113 115 Ba 0.14900872013570 0.14433425023029 0.25000000000000 137.327 > 115 116 Ba 0.14900872013570 0.14433425023029 0.75000000000000 137.327 > 115 117 Ba 0.35099127986430 0.64433425023029 0.00000000000000 137.327 > 117 118 Ba 0.35099127986430 0.64433425023029 0.50000000000000 137.327 > 117 119 Ba 0.64900872013570 0.35566574976971 0.00000000000000 137.327 > 119 120 Ba 0.64900872013570 0.35566574976971 0.50000000000000 137.327 > 119 121 Ba 0.71125334580991 0.26989350585365 0.25000000000000 137.327 > 121 122 Ba 0.71125334580991 0.26989350585365 0.75000000000000 137.327 > 121 123 Ba 0.28874665419009 0.73010649414635 0.25000000000000 137.327 > 123 124 Ba 0.28874665419009 0.73010649414635 0.75000000000000 137.327 > 123 125 Ba 0.21125334580991 0.23010649414635 0.00000000000000 137.327 > 125 126 Ba 0.21125334580991 0.23010649414635 0.50000000000000 137.327 > 125 127 Ba 0.78874665419009 0.76989350585365 0.00000000000000 137.327 > 127 128 Ba 0.78874665419009 0.76989350585365 0.50000000000000 137.327 > 127 129 Ba 0.00000000000000 0.50000000000000 0.12589796765765 137.327 > 129 130 Ba 0.00000000000000 0.50000000000000 0.62589796765765 137.327 > 129 131 Ba 0.50000000000000 0.00000000000000 0.12410203234235 137.327 > 131 132 Ba 0.50000000000000 0.00000000000000 0.62410203234235 137.327 > 131 133 Ba 0.00000000000000 0.50000000000000 0.37410203234235 137.327 > 133 134 Ba 0.00000000000000 0.50000000000000 0.87410203234235 137.327 > 133 135 Ba 0.50000000000000 0.00000000000000 0.37589796765765 137.327 > 135 136 Ba 0.50000000000000 0.00000000000000 0.87589796765765 137.327 > 135 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.3959585 0.0000000 0.0000000 0.0000000 2.3935163 0.0000000 0.0000000 0.0000000 2.3833275 -------------------------- Born effective charges -------------------------- 1 F -1.1022968 -0.1961405 -0.0883216 -0.2097110 -1.2995567 0.0036506 -0.0731146 0.0232713 -0.8830217 2 F -1.1022968 -0.1961405 0.0883216 -0.2097110 -1.2995567 -0.0036506 0.0731146 -0.0232713 -0.8830217 3 F -1.1022968 0.1961405 0.0883216 0.2097110 -1.2995567 0.0036506 0.0731146 0.0232713 -0.8830217 4 F -1.1022968 0.1961405 -0.0883216 0.2097110 -1.2995567 -0.0036506 -0.0731146 -0.0232713 -0.8830217 5 F -1.1022968 -0.1961405 -0.0883216 -0.2097110 -1.2995567 0.0036506 -0.0731146 0.0232713 -0.8830217 6 F -1.1022968 -0.1961405 0.0883216 -0.2097110 -1.2995567 -0.0036506 0.0731146 -0.0232713 -0.8830217 7 F -1.1022968 0.1961405 0.0883216 0.2097110 -1.2995567 0.0036506 0.0731146 0.0232713 -0.8830217 8 F -1.1022968 0.1961405 -0.0883216 0.2097110 -1.2995567 -0.0036506 -0.0731146 -0.0232713 -0.8830217 9 F -1.1016497 0.0111120 0.1504399 0.0171994 -0.9781892 -0.0087659 0.1642487 0.0010852 -1.2582786 10 F -1.1016497 0.0111120 -0.1504399 0.0171994 -0.9781892 0.0087659 -0.1642487 -0.0010852 -1.2582786 11 F -1.1016497 -0.0111120 -0.1504399 -0.0171994 -0.9781892 -0.0087659 -0.1642487 0.0010852 -1.2582786 12 F -1.1016497 -0.0111120 0.1504399 -0.0171994 -0.9781892 0.0087659 0.1642487 -0.0010852 -1.2582786 13 F -1.1016497 0.0111120 0.1504399 0.0171994 -0.9781892 -0.0087659 0.1642487 0.0010852 -1.2582786 14 F -1.1016497 0.0111120 -0.1504399 0.0171994 -0.9781892 0.0087659 -0.1642487 -0.0010852 -1.2582786 15 F -1.1016497 -0.0111120 -0.1504399 -0.0171994 -0.9781892 -0.0087659 -0.1642487 0.0010852 -1.2582786 16 F -1.1016497 -0.0111120 0.1504399 -0.0171994 -0.9781892 0.0087659 0.1642487 -0.0010852 -1.2582786 17 F -1.1559219 0.1084728 -0.0325284 0.0716097 -1.1945304 -0.0781868 -0.0225760 -0.0713336 -1.0608870 18 F -1.1559219 0.1084728 -0.0325284 0.0716097 -1.1945304 -0.0781868 -0.0225760 -0.0713336 -1.0608870 19 F -1.1559219 -0.1084728 0.0325284 -0.0716097 -1.1945304 -0.0781868 0.0225760 -0.0713336 -1.0608870 20 F -1.1559219 -0.1084728 -0.0325284 -0.0716097 -1.1945304 0.0781868 -0.0225760 0.0713336 -1.0608870 21 F -1.3149611 0.3317742 0.0000000 0.3358123 -1.0701271 0.0000000 -0.0000000 0.0000000 -0.8177036 22 F -1.3149611 -0.3317742 0.0000000 -0.3358123 -1.0701271 0.0000000 -0.0000000 0.0000000 -0.8177036 23 F -1.3149611 0.3317742 0.0000000 0.3358123 -1.0701271 0.0000000 -0.0000000 0.0000000 -0.8177036 24 F -1.3149611 -0.3317742 0.0000000 -0.3358123 -1.0701271 0.0000000 -0.0000000 0.0000000 -0.8177036 25 F -0.8226872 0.0314456 0.0000000 0.0343340 -0.9150573 0.0000000 -0.0000000 0.0000000 -1.5539415 26 F -0.8226872 0.0314456 0.0000000 0.0343340 -0.9150573 0.0000000 -0.0000000 0.0000000 -1.5539415 27 F -0.8226872 -0.0314456 0.0000000 -0.0343340 -0.9150573 0.0000000 -0.0000000 0.0000000 -1.5539415 28 F -0.8226872 -0.0314456 0.0000000 -0.0343340 -0.9150573 0.0000000 -0.0000000 0.0000000 -1.5539415 29 F -1.2135002 -0.0448010 0.0000000 -0.0639177 -1.3851119 0.0000000 -0.0000000 0.0000000 -1.2585544 30 F -1.2135002 -0.0448010 0.0000000 -0.0639177 -1.3851119 0.0000000 -0.0000000 0.0000000 -1.2585544 31 F -1.2135002 0.0448010 0.0000000 0.0639177 -1.3851119 0.0000000 -0.0000000 0.0000000 -1.2585544 32 F -1.2135002 0.0448010 0.0000000 0.0639177 -1.3851119 0.0000000 -0.0000000 0.0000000 -1.2585544 33 F -1.3205899 0.0261175 0.0000000 0.0412980 -1.2148317 0.0000000 -0.0000000 0.0000000 -1.2783302 34 F -1.3205899 0.0261175 0.0000000 0.0412980 -1.2148317 0.0000000 -0.0000000 0.0000000 -1.2783302 35 F -1.3205899 -0.0261175 0.0000000 -0.0412980 -1.2148317 0.0000000 -0.0000000 0.0000000 -1.2783302 36 F -1.3205899 -0.0261175 0.0000000 -0.0412980 -1.2148317 0.0000000 -0.0000000 0.0000000 -1.2783302 37 F -1.1704884 -0.0461705 -0.0187986 -0.0651792 -1.0798228 0.0598047 -0.0268272 0.0446715 -1.1653214 38 F -1.1704884 -0.0461705 0.0187986 -0.0651792 -1.0798228 -0.0598047 0.0268272 -0.0446715 -1.1653214 39 F -1.1704884 0.0461705 0.0187986 0.0651792 -1.0798228 0.0598047 0.0268272 0.0446715 -1.1653214 40 F -1.1704884 0.0461705 -0.0187986 0.0651792 -1.0798228 -0.0598047 -0.0268272 -0.0446715 -1.1653214 41 F -1.1704884 -0.0461705 -0.0187986 -0.0651792 -1.0798228 0.0598047 -0.0268272 0.0446715 -1.1653214 42 F -1.1704884 -0.0461705 0.0187986 -0.0651792 -1.0798228 -0.0598047 0.0268272 -0.0446715 -1.1653214 43 F -1.1704884 0.0461705 0.0187986 0.0651792 -1.0798228 0.0598047 0.0268272 0.0446715 -1.1653214 44 F -1.1704884 0.0461705 -0.0187986 0.0651792 -1.0798228 -0.0598047 -0.0268272 -0.0446715 -1.1653214 45 F -1.1559219 -0.1084728 -0.0325284 -0.0716097 -1.1945304 0.0781868 -0.0225760 0.0713336 -1.0608870 46 F -1.1559219 -0.1084728 0.0325284 -0.0716097 -1.1945304 -0.0781868 0.0225760 -0.0713336 -1.0608870 47 F -1.1559219 0.1084728 0.0325284 0.0716097 -1.1945304 0.0781868 0.0225760 0.0713336 -1.0608870 48 F -1.1559219 0.1084728 0.0325284 0.0716097 -1.1945304 0.0781868 0.0225760 0.0713336 -1.0608870 49 Al 2.8782449 0.0289373 0.0429594 -0.0012908 2.8482586 0.0514976 -0.0522939 0.0046159 2.9224156 50 Al 2.8782449 0.0289373 -0.0429594 -0.0012908 2.8482586 -0.0514976 0.0522939 -0.0046159 2.9224156 51 Al 2.8782449 -0.0289373 -0.0429594 0.0012908 2.8482586 0.0514976 0.0522939 0.0046159 2.9224156 52 Al 2.8782449 -0.0289373 0.0429594 0.0012908 2.8482586 -0.0514976 -0.0522939 -0.0046159 2.9224156 53 Al 2.8782449 0.0289373 0.0429594 -0.0012908 2.8482586 0.0514976 -0.0522939 0.0046159 2.9224156 54 Al 2.8782449 0.0289373 -0.0429594 -0.0012908 2.8482586 -0.0514976 0.0522939 -0.0046159 2.9224156 55 Al 2.8782449 -0.0289373 -0.0429594 0.0012908 2.8482586 0.0514976 0.0522939 0.0046159 2.9224156 56 Al 2.8782449 -0.0289373 0.0429594 0.0012908 2.8482586 -0.0514976 -0.0522939 -0.0046159 2.9224156 57 Ba 2.6959063 -0.1083882 0.0000000 -0.1208386 2.7499904 0.0000000 -0.0000000 0.0000000 2.5304057 58 Ba 2.6959063 -0.1083882 0.0000000 -0.1208386 2.7499904 0.0000000 -0.0000000 0.0000000 2.5304057 59 Ba 2.6959063 0.1083882 0.0000000 0.1208386 2.7499904 0.0000000 -0.0000000 0.0000000 2.5304057 60 Ba 2.6959063 0.1083882 0.0000000 0.1208386 2.7499904 0.0000000 -0.0000000 0.0000000 2.5304057 61 Ba 2.5765575 0.0875110 0.0000000 0.0909488 2.7119963 0.0000000 -0.0000000 0.0000000 2.6225592 62 Ba 2.5765575 0.0875110 0.0000000 0.0909488 2.7119963 0.0000000 -0.0000000 0.0000000 2.6225592 63 Ba 2.5765575 -0.0875110 0.0000000 -0.0909488 2.7119963 0.0000000 -0.0000000 0.0000000 2.6225592 64 Ba 2.5765575 -0.0875110 0.0000000 -0.0909488 2.7119963 0.0000000 -0.0000000 0.0000000 2.6225592 65 Ba 2.7034985 -0.0515983 0.0000000 -0.0415439 2.5308223 0.0000000 -0.0000000 0.0000000 2.6457512 66 Ba 2.7034985 0.0515983 0.0000000 0.0415439 2.5308223 0.0000000 -0.0000000 0.0000000 2.6457512 67 Ba 2.7034985 -0.0515983 0.0000000 -0.0415439 2.5308223 0.0000000 -0.0000000 0.0000000 2.6457512 68 Ba 2.7034985 0.0515983 0.0000000 0.0415439 2.5308223 0.0000000 -0.0000000 0.0000000 2.6457512 ---------------------------------------------------------------------------- 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 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 297, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.981 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.574 ( 0.000 0.000 0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 2.015 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.079 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.196 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.563 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 2.648 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.703 ( 0.000 0.000 0.000) 0.000 2.721 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.906 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 3.040 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.128 ( 0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.276 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.389 ( 0.000 0.000 0.000) 0.000 3.407 ( 0.000 0.000 0.000) 0.000 3.459 ( 0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 3.837 ( 0.000 0.000 0.000) 0.000 3.954 ( 0.000 0.000 0.000) 0.000 4.040 ( 0.000 0.000 0.000) 0.000 4.080 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.124 ( 0.000 0.000 0.000) 0.000 4.196 ( 0.000 0.000 0.000) 0.000 4.222 ( 0.000 0.000 0.000) 0.000 4.265 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.356 ( 0.000 0.000 0.000) 0.000 4.455 ( 0.000 0.000 0.000) 0.000 4.496 ( 0.000 0.000 0.000) 0.000 4.509 ( 0.000 0.000 0.000) 0.000 4.556 ( 0.000 0.000 0.000) 0.000 4.587 ( 0.000 0.000 0.000) 0.000 4.648 ( 0.000 0.000 0.000) 0.000 4.782 ( 0.000 0.000 0.000) 0.000 4.810 ( 0.000 0.000 0.000) 0.000 4.884 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 4.896 ( 0.000 0.000 0.000) 0.000 4.945 ( 0.000 0.000 0.000) 0.000 4.974 ( 0.000 0.000 0.000) 0.000 4.989 ( 0.000 0.000 0.000) 0.000 5.058 ( 0.000 0.000 0.000) 0.000 5.086 ( 0.000 0.000 0.000) 0.000 5.174 ( 0.000 0.000 0.000) 0.000 5.189 ( 0.000 0.000 0.000) 0.000 5.202 ( 0.000 0.000 0.000) 0.000 5.286 ( 0.000 0.000 0.000) 0.000 5.290 ( 0.000 0.000 0.000) 0.000 5.360 ( 0.000 0.000 0.000) 0.000 5.565 ( 0.000 0.000 0.000) 0.000 5.581 ( 0.000 0.000 0.000) 0.000 5.592 ( 0.000 0.000 0.000) 0.000 5.688 ( 0.000 0.000 0.000) 0.000 5.689 ( 0.000 0.000 0.000) 0.000 5.880 ( 0.000 0.000 0.000) 0.000 5.893 ( 0.000 0.000 0.000) 0.000 5.919 ( 0.000 0.000 0.000) 0.000 6.036 ( 0.000 0.000 0.000) 0.000 6.130 ( 0.000 0.000 0.000) 0.000 6.243 ( 0.000 0.000 0.000) 0.000 6.310 ( 0.000 0.000 0.000) 0.000 6.437 ( 0.000 0.000 0.000) 0.000 6.451 ( 0.000 0.000 0.000) 0.000 6.595 ( 0.000 0.000 0.000) 0.000 6.600 ( 0.000 0.000 0.000) 0.000 6.686 ( 0.000 0.000 0.000) 0.000 6.704 ( 0.000 0.000 0.000) 0.000 6.826 ( 0.000 0.000 0.000) 0.000 6.939 ( 0.000 0.000 0.000) 0.000 7.006 ( 0.000 0.000 0.000) 0.000 7.015 ( 0.000 0.000 0.000) 0.000 7.054 ( 0.000 0.000 0.000) 0.000 7.211 ( 0.000 0.000 0.000) 0.000 7.279 ( 0.000 0.000 0.000) 0.000 7.312 ( 0.000 0.000 0.000) 0.000 7.359 ( 0.000 0.000 0.000) 0.000 7.373 ( 0.000 0.000 0.000) 0.000 7.466 ( 0.000 0.000 0.000) 0.000 7.466 ( 0.000 0.000 0.000) 0.000 7.607 ( 0.000 0.000 0.000) 0.000 7.627 ( 0.000 0.000 0.000) 0.000 7.628 ( 0.000 0.000 0.000) 0.000 7.646 ( 0.000 0.000 0.000) 0.000 7.875 ( 0.000 0.000 0.000) 0.000 7.979 ( 0.000 0.000 0.000) 0.000 8.019 ( 0.000 0.000 0.000) 0.000 8.070 ( 0.000 0.000 0.000) 0.000 8.164 ( 0.000 0.000 0.000) 0.000 8.317 ( 0.000 0.000 0.000) 0.000 8.325 ( 0.000 0.000 0.000) 0.000 8.575 ( 0.000 0.000 0.000) 0.000 8.737 ( 0.000 0.000 0.000) 0.000 8.952 ( 0.000 0.000 0.000) 0.000 8.963 ( 0.000 0.000 0.000) 0.000 9.139 ( 0.000 0.000 0.000) 0.000 9.163 ( 0.000 0.000 0.000) 0.000 9.218 ( 0.000 0.000 0.000) 0.000 9.301 ( 0.000 0.000 0.000) 0.000 9.315 ( 0.000 0.000 0.000) 0.000 9.398 ( 0.000 0.000 0.000) 0.000 9.519 ( 0.000 0.000 0.000) 0.000 9.680 ( 0.000 0.000 0.000) 0.000 9.827 ( 0.000 0.000 0.000) 0.000 9.988 ( 0.000 0.000 0.000) 0.000 10.003 ( 0.000 0.000 0.000) 0.000 10.061 ( 0.000 0.000 0.000) 0.000 10.166 ( 0.000 0.000 0.000) 0.000 10.262 ( 0.000 0.000 0.000) 0.000 10.377 ( 0.000 0.000 0.000) 0.000 10.554 ( 0.000 0.000 0.000) 0.000 10.601 ( 0.000 0.000 0.000) 0.000 10.759 ( 0.000 0.000 0.000) 0.000 10.796 ( 0.000 0.000 0.000) 0.000 10.800 ( 0.000 0.000 0.000) 0.000 10.958 ( 0.000 0.000 0.000) 0.000 11.045 ( 0.000 0.000 0.000) 0.000 11.057 ( 0.000 0.000 0.000) 0.000 11.067 ( 0.000 0.000 0.000) 0.000 11.084 ( 0.000 0.000 0.000) 0.000 11.127 ( 0.000 0.000 0.000) 0.000 11.181 ( 0.000 0.000 0.000) 0.000 11.409 ( 0.000 0.000 0.000) 0.000 11.428 ( 0.000 0.000 0.000) 0.000 11.557 ( 0.000 0.000 0.000) 0.000 11.635 ( 0.000 0.000 0.000) 0.000 11.818 ( 0.000 0.000 0.000) 0.000 11.874 ( 0.000 0.000 0.000) 0.000 12.338 ( 0.000 0.000 0.000) 0.000 12.348 ( 0.000 0.000 0.000) 0.000 12.408 ( 0.000 0.000 0.000) 0.000 12.459 ( 0.000 0.000 0.000) 0.000 12.504 ( 0.000 0.000 0.000) 0.000 12.530 ( 0.000 0.000 0.000) 0.000 12.683 ( 0.000 0.000 0.000) 0.000 12.786 ( 0.000 0.000 0.000) 0.000 12.812 ( 0.000 0.000 0.000) 0.000 12.860 ( 0.000 0.000 0.000) 0.000 12.894 ( 0.000 0.000 0.000) 0.000 13.367 ( 0.000 0.000 0.000) 0.000 13.483 ( 0.000 0.000 0.000) 0.000 13.504 ( 0.000 0.000 0.000) 0.000 14.385 ( 0.000 0.000 0.000) 0.000 14.770 ( 0.000 0.000 0.000) 0.000 15.826 ( 0.000 0.000 0.000) 0.000 16.015 ( 0.000 0.000 0.000) 0.000 16.052 ( 0.000 0.000 0.000) 0.000 16.138 ( 0.000 0.000 0.000) 0.000 16.706 ( 0.000 0.000 0.000) 0.000 16.746 ( 0.000 0.000 0.000) 0.000 17.497 ( 0.000 0.000 0.000) 0.000 17.507 ( 0.000 0.000 0.000) 0.000 17.533 ( 0.000 0.000 0.000) 0.000 17.578 ( 0.000 0.000 0.000) 0.000 17.956 ( 0.000 0.000 0.000) 0.000 18.188 ( 0.000 0.000 0.000) 0.000 18.201 ( 0.000 0.000 0.000) 0.000 18.258 ( 0.000 0.000 0.000) 0.000 18.363 ( 0.000 0.000 0.000) 0.000 18.415 ( 0.000 0.000 0.000) 0.000 18.425 ( 0.000 0.000 0.000) 0.000 18.426 ( 0.000 0.000 0.000) 0.000 18.475 ( 0.000 0.000 0.000) 0.000 18.615 ( 0.000 0.000 0.000) 0.000 18.904 ( 0.000 0.000 0.000) 0.000 19.077 ( 0.000 0.000 0.000) 0.000 19.083 ( 0.000 0.000 0.000) 0.000 19.159 ( 0.000 0.000 0.000) 0.000 19.229 ( 0.000 0.000 0.000) 0.000 19.252 ( 0.000 0.000 0.000) 0.000 19.638 ( 0.000 0.000 0.000) 0.000 19.727 ( 0.000 0.000 0.000) 0.000 19.819 ( 0.000 0.000 0.000) 0.000 20.198 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 20.088 0.000 0.000) 20.088 0.475 ( 22.945 0.000 0.000) 22.945 0.894 ( 39.550 0.000 0.000) 39.550 1.066 ( 7.289 0.000 0.000) 7.289 1.375 ( -17.262 0.000 0.000) 17.262 1.400 ( 2.234 0.000 0.000) 2.234 1.582 ( -1.895 0.000 0.000) 1.895 1.701 ( -11.377 0.000 0.000) 11.377 1.738 ( -2.521 0.000 0.000) 2.521 1.787 ( -2.829 0.000 0.000) 2.829 1.942 ( 0.034 0.000 0.000) 0.034 1.948 ( 3.152 0.000 0.000) 3.152 2.066 ( 4.327 0.000 0.000) 4.327 2.104 ( -6.191 0.000 0.000) 6.191 2.137 ( -1.111 0.000 0.000) 1.111 2.148 ( -2.836 0.000 0.000) 2.836 2.171 ( 3.241 0.000 0.000) 3.241 2.208 ( -1.368 0.000 0.000) 1.368 2.267 ( -0.961 0.000 0.000) 0.961 2.267 ( 3.957 0.000 0.000) 3.957 2.365 ( -0.222 0.000 0.000) 0.222 2.389 ( 0.316 0.000 0.000) 0.316 2.464 ( 7.064 0.000 0.000) 7.064 2.513 ( -5.408 0.000 0.000) 5.408 2.607 ( -0.401 0.000 0.000) 0.401 2.620 ( -3.284 0.000 0.000) 3.284 2.635 ( -1.395 0.000 0.000) 1.395 2.692 ( 2.808 0.000 0.000) 2.808 2.780 ( 7.396 0.000 0.000) 7.396 2.786 ( 5.586 0.000 0.000) 5.586 2.798 ( -2.303 0.000 0.000) 2.303 2.954 ( -7.070 0.000 0.000) 7.070 2.973 ( 3.568 0.000 0.000) 3.568 2.977 ( 1.466 0.000 0.000) 1.466 3.063 ( -1.171 0.000 0.000) 1.171 3.067 ( 7.503 0.000 0.000) 7.503 3.158 ( -6.474 0.000 0.000) 6.474 3.164 ( 3.059 0.000 0.000) 3.059 3.250 ( 6.213 0.000 0.000) 6.213 3.349 ( -4.009 0.000 0.000) 4.009 3.395 ( -1.067 0.000 0.000) 1.067 3.419 ( 7.467 0.000 0.000) 7.467 3.436 ( 4.329 0.000 0.000) 4.329 3.445 ( -0.238 0.000 0.000) 0.238 3.604 ( 1.391 0.000 0.000) 1.391 3.750 ( -2.188 0.000 0.000) 2.188 3.791 ( -3.480 0.000 0.000) 3.480 3.818 ( 0.575 0.000 0.000) 0.575 3.888 ( -9.460 0.000 0.000) 9.460 4.047 ( -1.884 0.000 0.000) 1.884 4.055 ( -5.612 0.000 0.000) 5.612 4.062 ( 0.261 0.000 0.000) 0.261 4.124 ( 0.708 0.000 0.000) 0.708 4.151 ( -5.439 0.000 0.000) 5.439 4.183 ( -2.197 0.000 0.000) 2.197 4.229 ( -5.792 0.000 0.000) 5.792 4.245 ( -0.998 0.000 0.000) 0.998 4.319 ( 1.547 0.000 0.000) 1.547 4.397 ( -10.673 0.000 0.000) 10.673 4.453 ( -6.171 0.000 0.000) 6.171 4.541 ( 1.174 0.000 0.000) 1.174 4.565 ( -3.218 0.000 0.000) 3.218 4.603 ( 5.501 0.000 0.000) 5.501 4.701 ( 2.326 0.000 0.000) 2.326 4.717 ( -3.278 0.000 0.000) 3.278 4.857 ( -3.238 0.000 0.000) 3.238 4.867 ( -1.572 0.000 0.000) 1.572 4.876 ( 3.620 0.000 0.000) 3.620 4.924 ( -4.086 0.000 0.000) 4.086 4.985 ( 3.878 0.000 0.000) 3.878 4.997 ( 2.151 0.000 0.000) 2.151 5.016 ( 6.583 0.000 0.000) 6.583 5.036 ( -1.668 0.000 0.000) 1.668 5.179 ( -0.426 0.000 0.000) 0.426 5.199 ( -0.742 0.000 0.000) 0.742 5.247 ( -3.739 0.000 0.000) 3.739 5.284 ( 3.489 0.000 0.000) 3.489 5.299 ( 6.806 0.000 0.000) 6.806 5.373 ( 0.286 0.000 0.000) 0.286 5.472 ( -5.145 0.000 0.000) 5.145 5.544 ( -0.751 0.000 0.000) 0.751 5.550 ( -2.347 0.000 0.000) 2.347 5.665 ( 4.217 0.000 0.000) 4.217 5.762 ( 4.813 0.000 0.000) 4.813 5.784 ( -4.592 0.000 0.000) 4.592 5.831 ( -7.929 0.000 0.000) 7.929 5.949 ( 5.292 0.000 0.000) 5.292 5.980 ( 6.908 0.000 0.000) 6.908 6.106 ( 0.862 0.000 0.000) 0.862 6.331 ( -2.627 0.000 0.000) 2.627 6.350 ( 1.495 0.000 0.000) 1.495 6.386 ( -2.890 0.000 0.000) 2.890 6.389 ( 9.515 0.000 0.000) 9.515 6.565 ( -2.855 0.000 0.000) 2.855 6.665 ( 4.814 0.000 0.000) 4.814 6.694 ( 0.385 0.000 0.000) 0.385 6.735 ( 3.375 0.000 0.000) 3.375 6.828 ( 0.327 0.000 0.000) 0.327 6.964 ( 1.888 0.000 0.000) 1.888 7.012 ( 0.613 0.000 0.000) 0.613 7.028 ( -1.586 0.000 0.000) 1.586 7.034 ( 1.335 0.000 0.000) 1.335 7.141 ( -5.272 0.000 0.000) 5.272 7.230 ( 0.316 0.000 0.000) 0.316 7.271 ( 2.406 0.000 0.000) 2.406 7.273 ( -6.576 0.000 0.000) 6.576 7.312 ( -2.360 0.000 0.000) 2.360 7.417 ( 2.695 0.000 0.000) 2.695 7.452 ( -3.765 0.000 0.000) 3.765 7.460 ( -0.434 0.000 0.000) 0.434 7.465 ( -0.121 0.000 0.000) 0.121 7.630 ( -1.731 0.000 0.000) 1.731 7.719 ( -2.124 0.000 0.000) 2.124 7.834 ( 3.303 0.000 0.000) 3.303 7.913 ( 8.169 0.000 0.000) 8.169 7.994 ( 1.435 0.000 0.000) 1.435 8.068 ( -0.183 0.000 0.000) 0.183 8.101 ( 6.077 0.000 0.000) 6.077 8.147 ( -0.869 0.000 0.000) 0.869 8.320 ( 0.453 0.000 0.000) 0.453 8.342 ( 1.485 0.000 0.000) 1.485 8.498 ( -6.882 0.000 0.000) 6.882 8.701 ( -2.964 0.000 0.000) 2.964 8.894 ( -6.300 0.000 0.000) 6.300 8.980 ( -5.592 0.000 0.000) 5.592 9.088 ( -5.190 0.000 0.000) 5.190 9.178 ( 1.948 0.000 0.000) 1.948 9.232 ( 1.287 0.000 0.000) 1.287 9.285 ( -0.042 0.000 0.000) 0.042 9.362 ( -2.254 0.000 0.000) 2.254 9.363 ( 2.949 0.000 0.000) 2.949 9.508 ( -1.197 0.000 0.000) 1.197 9.765 ( 6.953 0.000 0.000) 6.953 9.964 ( 7.107 0.000 0.000) 7.107 9.970 ( -1.286 0.000 0.000) 1.286 9.985 ( 0.391 0.000 0.000) 0.391 10.116 ( 4.508 0.000 0.000) 4.508 10.156 ( -1.658 0.000 0.000) 1.658 10.244 ( -1.842 0.000 0.000) 1.842 10.412 ( 2.439 0.000 0.000) 2.439 10.505 ( -2.517 0.000 0.000) 2.517 10.622 ( 1.890 0.000 0.000) 1.890 10.749 ( -4.022 0.000 0.000) 4.022 10.782 ( 1.221 0.000 0.000) 1.221 10.825 ( 1.718 0.000 0.000) 1.718 10.983 ( -4.514 0.000 0.000) 4.514 11.019 ( -3.206 0.000 0.000) 3.206 11.053 ( -0.089 0.000 0.000) 0.089 11.078 ( 0.150 0.000 0.000) 0.150 11.104 ( -2.342 0.000 0.000) 2.342 11.253 ( 3.491 0.000 0.000) 3.491 11.358 ( -3.584 0.000 0.000) 3.584 11.416 ( -0.270 0.000 0.000) 0.270 11.492 ( 0.396 0.000 0.000) 0.396 11.595 ( 3.452 0.000 0.000) 3.452 11.703 ( 5.715 0.000 0.000) 5.715 11.803 ( -1.503 0.000 0.000) 1.503 11.962 ( -0.814 0.000 0.000) 0.814 12.333 ( 0.855 0.000 0.000) 0.855 12.390 ( 2.682 0.000 0.000) 2.682 12.414 ( 0.652 0.000 0.000) 0.652 12.468 ( -1.912 0.000 0.000) 1.912 12.513 ( -1.622 0.000 0.000) 1.622 12.525 ( 1.621 0.000 0.000) 1.621 12.659 ( -2.073 0.000 0.000) 2.073 12.744 ( -2.413 0.000 0.000) 2.413 12.856 ( -0.369 0.000 0.000) 0.369 12.868 ( -1.766 0.000 0.000) 1.766 12.885 ( 5.299 0.000 0.000) 5.299 13.340 ( -6.325 0.000 0.000) 6.325 13.526 ( 2.101 0.000 0.000) 2.101 13.537 ( 4.025 0.000 0.000) 4.025 14.440 ( 4.878 0.000 0.000) 4.878 14.744 ( -2.542 0.000 0.000) 2.542 16.040 ( 2.435 0.000 0.000) 2.435 16.045 ( -0.468 0.000 0.000) 0.468 16.120 ( -1.649 0.000 0.000) 1.649 16.312 ( -4.251 0.000 0.000) 4.251 16.728 ( 1.899 0.000 0.000) 1.899 16.758 ( 0.953 0.000 0.000) 0.953 17.483 ( -1.501 0.000 0.000) 1.501 17.485 ( -0.988 0.000 0.000) 0.988 17.551 ( 1.090 0.000 0.000) 1.090 17.581 ( 0.209 0.000 0.000) 0.209 17.995 ( 3.884 0.000 0.000) 3.884 18.179 ( -0.487 0.000 0.000) 0.487 18.266 ( 5.705 0.000 0.000) 5.705 18.276 ( 1.822 0.000 0.000) 1.822 18.315 ( -4.890 0.000 0.000) 4.890 18.380 ( -3.848 0.000 0.000) 3.848 18.470 ( -0.461 0.000 0.000) 0.461 18.547 ( 5.643 0.000 0.000) 5.643 18.620 ( 0.889 0.000 0.000) 0.889 18.689 ( 2.812 0.000 0.000) 2.812 18.810 ( -7.514 0.000 0.000) 7.514 19.071 ( -0.427 0.000 0.000) 0.427 19.083 ( -0.092 0.000 0.000) 0.092 19.105 ( -8.009 0.000 0.000) 8.009 19.249 ( 5.044 0.000 0.000) 5.044 19.524 ( -3.288 0.000 0.000) 3.288 19.686 ( 3.836 0.000 0.000) 3.836 19.933 ( 8.178 0.000 0.000) 8.178 20.152 ( -3.214 0.000 0.000) 3.214 20.632 ( -5.922 0.000 0.000) 5.922 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 14.251 0.000 0.000) 14.251 0.918 ( 20.045 0.000 0.000) 20.045 1.058 ( -13.481 0.000 0.000) 13.481 1.184 ( -0.592 0.000 0.000) 0.592 1.418 ( 8.945 0.000 0.000) 8.945 1.419 ( -0.864 0.000 0.000) 0.864 1.448 ( -9.449 0.000 0.000) 9.449 1.498 ( -3.730 0.000 0.000) 3.730 1.730 ( 1.446 0.000 0.000) 1.446 1.754 ( -1.717 0.000 0.000) 1.717 1.946 ( 0.482 0.000 0.000) 0.482 1.968 ( -1.465 0.000 0.000) 1.465 2.054 ( 1.635 0.000 0.000) 1.635 2.102 ( -2.338 0.000 0.000) 2.338 2.146 ( 7.372 0.000 0.000) 7.372 2.212 ( 8.723 0.000 0.000) 8.723 2.236 ( -1.670 0.000 0.000) 1.670 2.239 ( 4.325 0.000 0.000) 4.325 2.266 ( 7.907 0.000 0.000) 7.907 2.345 ( -0.922 0.000 0.000) 0.922 2.367 ( -7.672 0.000 0.000) 7.672 2.384 ( 1.973 0.000 0.000) 1.973 2.423 ( 3.217 0.000 0.000) 3.217 2.542 ( -8.250 0.000 0.000) 8.250 2.562 ( 2.560 0.000 0.000) 2.560 2.574 ( -1.773 0.000 0.000) 1.773 2.586 ( -0.597 0.000 0.000) 0.597 2.691 ( -8.667 0.000 0.000) 8.667 2.784 ( 5.575 0.000 0.000) 5.575 2.866 ( -0.534 0.000 0.000) 0.534 2.868 ( 2.185 0.000 0.000) 2.185 2.878 ( -0.047 0.000 0.000) 0.047 2.983 ( -2.093 0.000 0.000) 2.093 2.994 ( -6.236 0.000 0.000) 6.236 3.022 ( 1.353 0.000 0.000) 1.353 3.039 ( -0.884 0.000 0.000) 0.884 3.231 ( 5.453 0.000 0.000) 5.453 3.269 ( -1.742 0.000 0.000) 1.742 3.282 ( 9.385 0.000 0.000) 9.385 3.400 ( 4.115 0.000 0.000) 4.115 3.406 ( 7.122 0.000 0.000) 7.122 3.461 ( 1.523 0.000 0.000) 1.523 3.485 ( -4.418 0.000 0.000) 4.418 3.532 ( -1.838 0.000 0.000) 1.838 3.589 ( -3.144 0.000 0.000) 3.144 3.616 ( -10.093 0.000 0.000) 10.093 3.735 ( 1.048 0.000 0.000) 1.048 3.757 ( 0.084 0.000 0.000) 0.084 3.812 ( 4.398 0.000 0.000) 4.398 3.975 ( -2.595 0.000 0.000) 2.595 3.998 ( -6.198 0.000 0.000) 6.198 4.000 ( -5.361 0.000 0.000) 5.361 4.020 ( -1.123 0.000 0.000) 1.123 4.053 ( -7.019 0.000 0.000) 7.019 4.182 ( 1.038 0.000 0.000) 1.038 4.208 ( -1.535 0.000 0.000) 1.535 4.217 ( 1.192 0.000 0.000) 1.192 4.238 ( -2.350 0.000 0.000) 2.350 4.387 ( 4.954 0.000 0.000) 4.954 4.447 ( 2.852 0.000 0.000) 2.852 4.486 ( -4.343 0.000 0.000) 4.343 4.514 ( -3.121 0.000 0.000) 3.121 4.680 ( 0.581 0.000 0.000) 0.581 4.694 ( 3.077 0.000 0.000) 3.077 4.716 ( -0.980 0.000 0.000) 0.980 4.762 ( -4.848 0.000 0.000) 4.848 4.832 ( -1.165 0.000 0.000) 1.165 4.845 ( -2.611 0.000 0.000) 2.611 4.943 ( 2.893 0.000 0.000) 2.893 4.992 ( -2.023 0.000 0.000) 2.023 5.063 ( 3.713 0.000 0.000) 3.713 5.067 ( 3.922 0.000 0.000) 3.922 5.130 ( -2.004 0.000 0.000) 2.004 5.157 ( -4.697 0.000 0.000) 4.697 5.199 ( 2.697 0.000 0.000) 2.697 5.204 ( 8.084 0.000 0.000) 8.084 5.289 ( -5.821 0.000 0.000) 5.821 5.348 ( -3.513 0.000 0.000) 3.513 5.426 ( 8.666 0.000 0.000) 8.666 5.503 ( 5.904 0.000 0.000) 5.904 5.516 ( -0.619 0.000 0.000) 0.619 5.521 ( -0.437 0.000 0.000) 0.437 5.615 ( -8.551 0.000 0.000) 8.551 5.655 ( -8.573 0.000 0.000) 8.573 5.801 ( 4.270 0.000 0.000) 4.270 5.832 ( 1.365 0.000 0.000) 1.365 6.089 ( 7.629 0.000 0.000) 7.629 6.094 ( 3.763 0.000 0.000) 3.763 6.128 ( 0.246 0.000 0.000) 0.246 6.241 ( -7.305 0.000 0.000) 7.305 6.319 ( 1.991 0.000 0.000) 1.991 6.388 ( -2.953 0.000 0.000) 2.953 6.568 ( 7.554 0.000 0.000) 7.554 6.573 ( 5.110 0.000 0.000) 5.110 6.676 ( -2.831 0.000 0.000) 2.831 6.687 ( -3.861 0.000 0.000) 3.861 6.830 ( 5.680 0.000 0.000) 5.680 6.883 ( 5.089 0.000 0.000) 5.089 6.994 ( -6.609 0.000 0.000) 6.609 6.996 ( 0.898 0.000 0.000) 0.898 7.012 ( -0.144 0.000 0.000) 0.144 7.029 ( 1.047 0.000 0.000) 1.047 7.047 ( -0.297 0.000 0.000) 0.297 7.084 ( -9.478 0.000 0.000) 9.478 7.250 ( 1.551 0.000 0.000) 1.551 7.283 ( -1.495 0.000 0.000) 1.495 7.344 ( 3.683 0.000 0.000) 3.683 7.403 ( -1.946 0.000 0.000) 1.946 7.456 ( 0.071 0.000 0.000) 0.071 7.461 ( -0.296 0.000 0.000) 0.296 7.480 ( 2.989 0.000 0.000) 2.989 7.557 ( -4.454 0.000 0.000) 4.454 7.735 ( 3.202 0.000 0.000) 3.202 7.813 ( -3.405 0.000 0.000) 3.405 8.031 ( 1.894 0.000 0.000) 1.894 8.059 ( -0.854 0.000 0.000) 0.854 8.108 ( 7.910 0.000 0.000) 7.910 8.181 ( 5.085 0.000 0.000) 5.085 8.187 ( 0.778 0.000 0.000) 0.778 8.331 ( -8.690 0.000 0.000) 8.690 8.341 ( 1.615 0.000 0.000) 1.615 8.365 ( 0.064 0.000 0.000) 0.064 8.662 ( 0.616 0.000 0.000) 0.616 8.747 ( -6.949 0.000 0.000) 6.949 8.900 ( -0.733 0.000 0.000) 0.733 8.963 ( -5.946 0.000 0.000) 5.946 9.224 ( 2.089 0.000 0.000) 2.089 9.248 ( -0.098 0.000 0.000) 0.098 9.299 ( 1.176 0.000 0.000) 1.176 9.326 ( -1.422 0.000 0.000) 1.422 9.422 ( 2.753 0.000 0.000) 2.753 9.472 ( -2.177 0.000 0.000) 2.177 9.921 ( 7.945 0.000 0.000) 7.945 9.952 ( -0.355 0.000 0.000) 0.355 9.957 ( -0.792 0.000 0.000) 0.792 10.073 ( -6.414 0.000 0.000) 6.414 10.111 ( 4.767 0.000 0.000) 4.767 10.191 ( -3.301 0.000 0.000) 3.301 10.266 ( 9.209 0.000 0.000) 9.209 10.411 ( -3.774 0.000 0.000) 3.774 10.515 ( 3.525 0.000 0.000) 3.525 10.613 ( -4.741 0.000 0.000) 4.741 10.711 ( 2.497 0.000 0.000) 2.497 10.773 ( -2.399 0.000 0.000) 2.399 10.866 ( 2.787 0.000 0.000) 2.787 10.938 ( -4.135 0.000 0.000) 4.135 10.951 ( 1.817 0.000 0.000) 1.817 11.029 ( -4.693 0.000 0.000) 4.693 11.064 ( 0.956 0.000 0.000) 0.956 11.079 ( -0.353 0.000 0.000) 0.353 11.285 ( 0.306 0.000 0.000) 0.306 11.300 ( -1.699 0.000 0.000) 1.699 11.441 ( 2.270 0.000 0.000) 2.270 11.482 ( -1.416 0.000 0.000) 1.416 11.679 ( 4.318 0.000 0.000) 4.318 11.756 ( -3.134 0.000 0.000) 3.134 11.827 ( 5.791 0.000 0.000) 5.791 11.922 ( -3.337 0.000 0.000) 3.337 12.370 ( 2.434 0.000 0.000) 2.434 12.421 ( -2.511 0.000 0.000) 2.511 12.435 ( 1.461 0.000 0.000) 1.461 12.454 ( 3.734 0.000 0.000) 3.734 12.472 ( -2.113 0.000 0.000) 2.113 12.528 ( -2.514 0.000 0.000) 2.514 12.640 ( 1.391 0.000 0.000) 1.391 12.691 ( -2.839 0.000 0.000) 2.839 12.845 ( -0.364 0.000 0.000) 0.364 12.847 ( -0.415 0.000 0.000) 0.415 13.018 ( 7.618 0.000 0.000) 7.618 13.184 ( -8.402 0.000 0.000) 8.402 13.576 ( 2.235 0.000 0.000) 2.235 13.594 ( 0.920 0.000 0.000) 0.920 14.556 ( 6.013 0.000 0.000) 6.013 14.668 ( -4.767 0.000 0.000) 4.767 16.047 ( 0.888 0.000 0.000) 0.888 16.080 ( -2.103 0.000 0.000) 2.103 16.110 ( 4.313 0.000 0.000) 4.313 16.210 ( -5.329 0.000 0.000) 5.329 16.765 ( 1.344 0.000 0.000) 1.344 16.774 ( 0.401 0.000 0.000) 0.401 17.461 ( -0.471 0.000 0.000) 0.471 17.465 ( -0.768 0.000 0.000) 0.768 17.570 ( 0.787 0.000 0.000) 0.787 17.581 ( -0.246 0.000 0.000) 0.246 18.108 ( 6.998 0.000 0.000) 6.998 18.183 ( 1.146 0.000 0.000) 1.146 18.230 ( -3.388 0.000 0.000) 3.388 18.261 ( -7.370 0.000 0.000) 7.370 18.327 ( 2.930 0.000 0.000) 2.930 18.365 ( 1.081 0.000 0.000) 1.081 18.490 ( 4.735 0.000 0.000) 4.735 18.634 ( 2.495 0.000 0.000) 2.495 18.642 ( -8.556 0.000 0.000) 8.556 18.645 ( 0.966 0.000 0.000) 0.966 18.779 ( 6.059 0.000 0.000) 6.059 18.929 ( -8.462 0.000 0.000) 8.462 19.067 ( 0.116 0.000 0.000) 0.116 19.076 ( -0.600 0.000 0.000) 0.600 19.358 ( 5.107 0.000 0.000) 5.107 19.450 ( -4.029 0.000 0.000) 4.029 19.791 ( 6.537 0.000 0.000) 6.537 19.938 ( -6.830 0.000 0.000) 6.830 20.240 ( 10.905 0.000 0.000) 10.905 20.465 ( -10.203 0.000 0.000) 10.203 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.20 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 0.000 20.242 0.000) 20.242 0.464 ( 0.000 22.741 0.000) 22.741 0.874 ( 0.000 42.212 0.000) 42.212 1.047 ( 0.000 6.873 0.000) 6.873 1.271 ( 0.000 -9.014 0.000) 9.014 1.504 ( 0.000 -10.416 0.000) 10.416 1.572 ( 0.000 9.611 0.000) 9.611 1.801 ( 0.000 -8.430 0.000) 8.430 1.802 ( 0.000 2.922 0.000) 2.922 1.857 ( 0.000 -0.618 0.000) 0.618 1.903 ( 0.000 3.765 0.000) 3.765 1.973 ( 0.000 3.907 0.000) 3.907 2.002 ( 0.000 -0.322 0.000) 0.322 2.014 ( 0.000 -0.410 0.000) 0.410 2.084 ( 0.000 -0.744 0.000) 0.744 2.139 ( 0.000 -0.906 0.000) 0.906 2.201 ( 0.000 -5.722 0.000) 5.722 2.203 ( 0.000 1.232 0.000) 1.232 2.227 ( 0.000 2.083 0.000) 2.083 2.247 ( 0.000 -3.260 0.000) 3.260 2.349 ( 0.000 3.375 0.000) 3.375 2.453 ( 0.000 -0.993 0.000) 0.993 2.479 ( 0.000 0.778 0.000) 0.778 2.505 ( 0.000 -4.030 0.000) 4.030 2.552 ( 0.000 -11.186 0.000) 11.186 2.591 ( 0.000 -4.553 0.000) 4.553 2.673 ( 0.000 -1.109 0.000) 1.109 2.673 ( 0.000 0.744 0.000) 0.744 2.705 ( 0.000 4.244 0.000) 4.244 2.711 ( 0.000 -0.130 0.000) 0.130 2.756 ( 0.000 -8.878 0.000) 8.878 2.897 ( 0.000 0.997 0.000) 0.997 2.962 ( 0.000 5.625 0.000) 5.625 3.002 ( 0.000 1.001 0.000) 1.001 3.068 ( 0.000 -0.627 0.000) 0.627 3.094 ( 0.000 1.221 0.000) 1.221 3.164 ( 0.000 3.706 0.000) 3.706 3.256 ( 0.000 -2.946 0.000) 2.946 3.268 ( 0.000 -7.958 0.000) 7.958 3.297 ( 0.000 -6.061 0.000) 6.061 3.328 ( 0.000 -3.781 0.000) 3.781 3.363 ( 0.000 -0.196 0.000) 0.196 3.380 ( 0.000 6.540 0.000) 6.540 3.436 ( 0.000 -2.168 0.000) 2.168 3.486 ( 0.000 1.595 0.000) 1.595 3.746 ( 0.000 -3.173 0.000) 3.173 3.805 ( 0.000 -3.987 0.000) 3.987 3.923 ( 0.000 8.796 0.000) 8.796 3.926 ( 0.000 -4.339 0.000) 4.339 4.063 ( 0.000 3.258 0.000) 3.258 4.080 ( 0.000 -1.618 0.000) 1.618 4.135 ( 0.000 -4.423 0.000) 4.423 4.151 ( 0.000 6.254 0.000) 6.254 4.172 ( 0.000 -3.394 0.000) 3.394 4.268 ( 0.000 1.664 0.000) 1.664 4.316 ( 0.000 1.004 0.000) 1.004 4.372 ( 0.000 1.602 0.000) 1.602 4.435 ( 0.000 -2.014 0.000) 2.014 4.521 ( 0.000 -0.620 0.000) 0.620 4.533 ( 0.000 -5.231 0.000) 5.231 4.562 ( 0.000 5.483 0.000) 5.483 4.577 ( 0.000 3.630 0.000) 3.630 4.661 ( 0.000 1.317 0.000) 1.317 4.779 ( 0.000 0.965 0.000) 0.965 4.785 ( 0.000 -2.239 0.000) 2.239 4.866 ( 0.000 -3.674 0.000) 3.674 4.903 ( 0.000 1.801 0.000) 1.801 4.946 ( 0.000 -3.287 0.000) 3.287 4.956 ( 0.000 3.859 0.000) 3.859 4.964 ( 0.000 6.257 0.000) 6.257 4.993 ( 0.000 1.304 0.000) 1.304 5.010 ( 0.000 -2.966 0.000) 2.966 5.080 ( 0.000 -0.582 0.000) 0.582 5.140 ( 0.000 -2.641 0.000) 2.641 5.179 ( 0.000 2.999 0.000) 2.999 5.224 ( 0.000 -0.731 0.000) 0.731 5.255 ( 0.000 -2.998 0.000) 2.998 5.296 ( 0.000 2.873 0.000) 2.873 5.375 ( 0.000 10.002 0.000) 10.002 5.400 ( 0.000 4.012 0.000) 4.012 5.539 ( 0.000 -4.387 0.000) 4.387 5.541 ( 0.000 -1.782 0.000) 1.782 5.626 ( 0.000 2.665 0.000) 2.665 5.712 ( 0.000 2.603 0.000) 2.603 5.746 ( 0.000 1.412 0.000) 1.412 5.910 ( 0.000 1.973 0.000) 1.973 5.930 ( 0.000 3.360 0.000) 3.360 6.007 ( 0.000 8.277 0.000) 8.277 6.054 ( 0.000 1.718 0.000) 1.718 6.151 ( 0.000 1.865 0.000) 1.865 6.160 ( 0.000 -7.002 0.000) 7.002 6.298 ( 0.000 -1.081 0.000) 1.081 6.369 ( 0.000 -6.136 0.000) 6.136 6.465 ( 0.000 0.854 0.000) 0.854 6.497 ( 0.000 -6.392 0.000) 6.392 6.638 ( 0.000 -5.160 0.000) 5.160 6.696 ( 0.000 4.047 0.000) 4.047 6.789 ( 0.000 -2.193 0.000) 2.193 6.792 ( 0.000 -10.074 0.000) 10.074 6.945 ( 0.000 -5.467 0.000) 5.467 6.950 ( 0.000 -5.767 0.000) 5.767 7.102 ( 0.000 1.566 0.000) 1.566 7.122 ( 0.000 2.583 0.000) 2.583 7.244 ( 0.000 -7.825 0.000) 7.825 7.258 ( 0.000 2.276 0.000) 2.276 7.314 ( 0.000 5.392 0.000) 5.392 7.360 ( 0.000 2.943 0.000) 2.943 7.463 ( 0.000 -0.178 0.000) 0.178 7.473 ( 0.000 0.408 0.000) 0.408 7.588 ( 0.000 -3.314 0.000) 3.314 7.591 ( 0.000 0.715 0.000) 0.715 7.619 ( 0.000 0.992 0.000) 0.992 7.723 ( 0.000 4.544 0.000) 4.544 7.891 ( 0.000 0.898 0.000) 0.898 7.947 ( 0.000 -5.012 0.000) 5.012 7.988 ( 0.000 0.924 0.000) 0.924 8.015 ( 0.000 -1.142 0.000) 1.142 8.064 ( 0.000 -0.695 0.000) 0.695 8.190 ( 0.000 3.644 0.000) 3.644 8.327 ( 0.000 0.833 0.000) 0.833 8.332 ( 0.000 0.645 0.000) 0.645 8.543 ( 0.000 -3.124 0.000) 3.124 8.756 ( 0.000 2.018 0.000) 2.018 8.943 ( 0.000 -2.003 0.000) 2.003 9.017 ( 0.000 5.922 0.000) 5.922 9.134 ( 0.000 -2.163 0.000) 2.163 9.151 ( 0.000 -1.683 0.000) 1.683 9.232 ( 0.000 1.113 0.000) 1.113 9.316 ( 0.000 1.453 0.000) 1.453 9.332 ( 0.000 1.691 0.000) 1.691 9.402 ( 0.000 0.323 0.000) 0.323 9.505 ( 0.000 -1.458 0.000) 1.458 9.729 ( 0.000 4.624 0.000) 4.624 9.845 ( 0.000 0.474 0.000) 0.474 9.965 ( 0.000 1.392 0.000) 1.392 9.970 ( 0.000 -3.175 0.000) 3.175 10.111 ( 0.000 -5.258 0.000) 5.258 10.156 ( 0.000 6.524 0.000) 6.524 10.297 ( 0.000 -4.581 0.000) 4.581 10.445 ( 0.000 -3.620 0.000) 3.620 10.472 ( 0.000 -3.837 0.000) 3.837 10.651 ( 0.000 -6.868 0.000) 6.868 10.685 ( 0.000 4.360 0.000) 4.360 10.829 ( 0.000 2.830 0.000) 2.830 10.856 ( 0.000 1.508 0.000) 1.508 10.928 ( 0.000 -1.672 0.000) 1.672 10.963 ( 0.000 -4.578 0.000) 4.578 11.055 ( 0.000 1.045 0.000) 1.045 11.103 ( 0.000 -3.772 0.000) 3.772 11.117 ( 0.000 3.780 0.000) 3.780 11.137 ( 0.000 1.400 0.000) 1.400 11.233 ( 0.000 -2.223 0.000) 2.223 11.442 ( 0.000 1.337 0.000) 1.337 11.483 ( 0.000 3.520 0.000) 3.520 11.583 ( 0.000 2.485 0.000) 2.485 11.791 ( 0.000 -2.575 0.000) 2.575 11.896 ( 0.000 1.940 0.000) 1.940 11.913 ( 0.000 1.556 0.000) 1.556 12.344 ( 0.000 -0.783 0.000) 0.783 12.371 ( 0.000 2.229 0.000) 2.229 12.435 ( 0.000 -2.277 0.000) 2.277 12.438 ( 0.000 2.684 0.000) 2.684 12.522 ( 0.000 0.934 0.000) 0.934 12.532 ( 0.000 0.086 0.000) 0.086 12.658 ( 0.000 -1.404 0.000) 1.404 12.772 ( 0.000 -1.475 0.000) 1.475 12.860 ( 0.000 0.004 0.000) 0.004 12.884 ( 0.000 -0.809 0.000) 0.809 13.061 ( 0.000 6.040 0.000) 6.040 13.356 ( 0.000 -1.296 0.000) 1.296 13.497 ( 0.000 1.342 0.000) 1.342 13.520 ( 0.000 1.323 0.000) 1.323 14.426 ( 0.000 3.951 0.000) 3.951 14.734 ( 0.000 -3.475 0.000) 3.475 15.861 ( 0.000 3.354 0.000) 3.354 16.048 ( 0.000 -0.242 0.000) 0.242 16.120 ( 0.000 -1.691 0.000) 1.691 16.126 ( 0.000 -3.241 0.000) 3.241 16.720 ( 0.000 1.263 0.000) 1.263 16.753 ( 0.000 0.528 0.000) 0.528 17.485 ( 0.000 -0.966 0.000) 0.966 17.488 ( 0.000 -1.510 0.000) 1.510 17.542 ( 0.000 0.772 0.000) 0.772 17.579 ( 0.000 -0.074 0.000) 0.074 17.963 ( 0.000 1.280 0.000) 1.280 18.232 ( 0.000 3.080 0.000) 3.080 18.261 ( 0.000 6.267 0.000) 6.267 18.269 ( 0.000 -7.812 0.000) 7.812 18.368 ( 0.000 0.433 0.000) 0.433 18.455 ( 0.000 2.937 0.000) 2.937 18.508 ( 0.000 2.629 0.000) 2.629 18.539 ( 0.000 4.445 0.000) 4.445 18.583 ( 0.000 -3.088 0.000) 3.088 18.635 ( 0.000 3.092 0.000) 3.092 18.950 ( 0.000 -14.681 0.000) 14.681 19.068 ( 0.000 -0.816 0.000) 0.816 19.075 ( 0.000 -0.784 0.000) 0.784 19.092 ( 0.000 -6.762 0.000) 6.762 19.460 ( 0.000 8.940 0.000) 8.940 19.678 ( 0.000 3.844 0.000) 3.844 19.778 ( 0.000 -2.505 0.000) 2.505 19.800 ( 0.000 6.046 0.000) 6.046 20.166 ( 0.000 -2.602 0.000) 2.602 20.416 ( 0.000 -4.748 0.000) 4.748 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.20 0.20 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 15.876 11.855 0.000) 19.813 0.737 ( 15.774 17.938 0.000) 23.887 1.098 ( 4.201 2.844 0.000) 5.073 1.144 ( 21.764 24.143 0.000) 32.505 1.309 ( 3.118 -6.788 0.000) 7.470 1.394 ( -10.735 1.309 0.000) 10.814 1.546 ( -3.116 -1.428 0.000) 3.428 1.713 ( -5.043 0.026 0.000) 5.043 1.764 ( -8.886 4.631 0.000) 10.020 1.839 ( 0.149 -8.306 0.000) 8.307 1.839 ( 2.105 1.794 0.000) 2.765 1.988 ( 1.003 2.957 0.000) 3.122 2.024 ( 1.407 0.295 0.000) 1.437 2.085 ( -5.072 -2.919 0.000) 5.852 2.090 ( -0.103 -6.753 0.000) 6.754 2.125 ( 3.146 -4.943 0.000) 5.859 2.147 ( -2.735 1.051 0.000) 2.930 2.158 ( 1.711 -1.446 0.000) 2.240 2.237 ( 0.191 2.685 0.000) 2.692 2.270 ( 3.006 0.399 0.000) 3.032 2.369 ( -2.639 0.488 0.000) 2.684 2.442 ( 1.003 -1.574 0.000) 1.866 2.466 ( -3.495 1.810 0.000) 3.936 2.519 ( 2.832 0.287 0.000) 2.847 2.548 ( -0.907 -8.632 0.000) 8.680 2.585 ( -1.987 -3.044 0.000) 3.635 2.617 ( -4.323 -4.736 0.000) 6.412 2.651 ( 1.874 -3.187 0.000) 3.697 2.746 ( 5.375 1.052 0.000) 5.477 2.818 ( 7.053 2.918 0.000) 7.633 2.884 ( 7.247 -4.560 0.000) 8.562 2.918 ( 1.585 -5.015 0.000) 5.259 2.923 ( -1.014 9.433 0.000) 9.488 3.020 ( -4.616 3.318 0.000) 5.685 3.037 ( 0.488 -1.415 0.000) 1.497 3.101 ( 4.119 2.075 0.000) 4.612 3.112 ( -4.415 1.600 0.000) 4.696 3.192 ( 1.336 -3.158 0.000) 3.429 3.251 ( -2.036 -5.343 0.000) 5.718 3.321 ( 0.013 3.735 0.000) 3.735 3.403 ( 2.687 0.353 0.000) 2.710 3.409 ( 2.176 0.176 0.000) 2.183 3.456 ( 3.597 -0.367 0.000) 3.615 3.467 ( 4.883 -6.492 0.000) 8.124 3.503 ( 4.959 2.276 0.000) 5.456 3.739 ( -2.407 -2.497 0.000) 3.468 3.768 ( -2.702 -3.758 0.000) 4.628 3.872 ( -4.630 -3.177 0.000) 5.615 3.901 ( -2.892 6.613 0.000) 7.218 4.000 ( -10.148 -3.294 0.000) 10.669 4.066 ( 0.056 1.047 0.000) 1.049 4.080 ( -1.289 0.458 0.000) 1.368 4.118 ( -5.858 -2.597 0.000) 6.408 4.148 ( -0.549 4.062 0.000) 4.099 4.264 ( -4.940 3.226 0.000) 5.900 4.272 ( -6.798 3.121 0.000) 7.481 4.286 ( -1.399 3.066 0.000) 3.370 4.310 ( -3.506 -0.818 0.000) 3.600 4.397 ( -5.890 -0.314 0.000) 5.898 4.529 ( -3.218 -3.614 0.000) 4.839 4.548 ( -5.433 5.743 0.000) 7.906 4.609 ( -4.495 7.228 0.000) 8.511 4.635 ( 4.694 3.281 0.000) 5.727 4.698 ( 0.809 0.389 0.000) 0.898 4.717 ( -1.465 -0.329 0.000) 1.501 4.826 ( 0.346 -0.414 0.000) 0.539 4.863 ( -2.515 0.971 0.000) 2.696 4.949 ( 1.271 2.179 0.000) 2.522 4.952 ( 0.340 0.658 0.000) 0.740 4.990 ( 1.880 1.166 0.000) 2.212 5.006 ( 1.362 3.336 0.000) 3.603 5.023 ( 0.754 -0.755 0.000) 1.067 5.036 ( 3.797 0.934 0.000) 3.910 5.191 ( -0.782 -0.953 0.000) 1.233 5.202 ( -2.165 -1.692 0.000) 2.747 5.245 ( 5.839 -2.112 0.000) 6.210 5.248 ( -3.583 3.211 0.000) 4.811 5.347 ( 3.835 3.043 0.000) 4.895 5.391 ( -2.184 1.197 0.000) 2.491 5.477 ( -2.605 1.306 0.000) 2.914 5.534 ( -0.501 -2.081 0.000) 2.141 5.579 ( -0.713 1.530 0.000) 1.688 5.622 ( 4.547 -3.198 0.000) 5.559 5.739 ( 1.566 0.743 0.000) 1.733 5.800 ( 2.092 -0.096 0.000) 2.094 5.843 ( -8.528 -0.448 0.000) 8.540 5.978 ( 4.546 3.098 0.000) 5.501 6.032 ( 5.402 5.669 0.000) 7.830 6.133 ( 2.073 2.592 0.000) 3.319 6.257 ( 6.553 -5.984 0.000) 8.874 6.329 ( 1.582 -4.620 0.000) 4.884 6.337 ( 9.606 -3.959 0.000) 10.390 6.360 ( 2.120 -3.000 0.000) 3.674 6.418 ( 0.174 -2.597 0.000) 2.603 6.542 ( 2.766 -7.050 0.000) 7.573 6.644 ( 0.156 -5.180 0.000) 5.183 6.720 ( -0.159 -3.857 0.000) 3.861 6.779 ( -0.763 -6.665 0.000) 6.708 6.828 ( 3.891 -3.543 0.000) 5.263 6.954 ( 0.822 -5.308 0.000) 5.372 6.970 ( 1.453 -5.832 0.000) 6.010 7.027 ( -4.003 2.580 0.000) 4.762 7.114 ( -6.123 0.681 0.000) 6.161 7.201 ( 0.963 -2.403 0.000) 2.588 7.242 ( 0.301 0.050 0.000) 0.305 7.262 ( -6.364 -1.027 0.000) 6.446 7.307 ( -3.707 -1.478 0.000) 3.991 7.458 ( -0.322 -0.084 0.000) 0.333 7.470 ( -0.276 0.338 0.000) 0.436 7.496 ( -2.008 5.989 0.000) 6.317 7.528 ( -1.432 0.020 0.000) 1.433 7.718 ( -2.651 3.103 0.000) 4.081 7.751 ( 4.219 4.250 0.000) 5.988 7.921 ( 4.227 1.856 0.000) 4.616 7.954 ( 4.297 5.805 0.000) 7.222 8.002 ( 1.362 0.846 0.000) 1.604 8.064 ( 0.031 -0.483 0.000) 0.485 8.067 ( 5.746 -1.325 0.000) 5.897 8.275 ( 0.946 5.377 0.000) 5.460 8.332 ( 0.593 1.032 0.000) 1.190 8.349 ( 1.484 0.646 0.000) 1.619 8.485 ( -4.862 -0.557 0.000) 4.894 8.721 ( -2.928 2.052 0.000) 3.576 8.883 ( -5.527 -1.237 0.000) 5.664 9.009 ( -3.604 3.619 0.000) 5.107 9.066 ( -4.712 -2.063 0.000) 5.144 9.118 ( 0.165 -3.059 0.000) 3.063 9.271 ( 1.319 0.661 0.000) 1.475 9.298 ( -0.605 1.258 0.000) 1.396 9.352 ( -0.541 -0.147 0.000) 0.561 9.383 ( 0.433 1.118 0.000) 1.199 9.493 ( -1.165 -1.435 0.000) 1.848 9.797 ( 5.708 3.139 0.000) 6.515 9.916 ( 4.722 -2.489 0.000) 5.338 9.950 ( -0.021 -0.843 0.000) 0.844 9.986 ( 1.462 0.182 0.000) 1.473 10.104 ( -1.134 -4.760 0.000) 4.893 10.167 ( 1.367 4.296 0.000) 4.509 10.258 ( -3.515 -1.872 0.000) 3.982 10.385 ( -0.266 -2.147 0.000) 2.164 10.462 ( -0.229 -2.424 0.000) 2.435 10.630 ( -1.277 -4.086 0.000) 4.281 10.711 ( 1.483 2.254 0.000) 2.698 10.837 ( 0.052 2.977 0.000) 2.977 10.852 ( 0.183 1.787 0.000) 1.796 10.946 ( -0.613 -1.708 0.000) 1.815 10.952 ( -0.987 -4.003 0.000) 4.123 11.054 ( -0.217 0.497 0.000) 0.543 11.099 ( -1.274 -1.562 0.000) 2.016 11.117 ( -1.622 1.272 0.000) 2.061 11.236 ( 4.126 -0.493 0.000) 4.156 11.262 ( 5.366 -6.395 0.000) 8.349 11.415 ( -3.445 3.508 0.000) 4.917 11.469 ( 0.065 0.692 0.000) 0.695 11.613 ( 2.780 1.767 0.000) 3.295 11.780 ( -1.106 -2.182 0.000) 2.446 11.861 ( 0.104 6.626 0.000) 6.627 11.956 ( 0.777 -0.211 0.000) 0.805 12.335 ( 0.233 0.112 0.000) 0.258 12.397 ( 1.658 0.705 0.000) 1.802 12.434 ( -0.375 -2.347 0.000) 2.376 12.442 ( 0.413 2.461 0.000) 2.495 12.518 ( -1.315 0.386 0.000) 1.370 12.532 ( -0.318 -0.751 0.000) 0.816 12.639 ( -0.158 1.095 0.000) 1.106 12.804 ( 1.581 0.087 0.000) 1.583 12.853 ( -0.519 0.011 0.000) 0.519 12.875 ( -0.717 0.288 0.000) 0.773 12.982 ( -2.195 8.984 0.000) 9.248 13.312 ( -5.019 -2.078 0.000) 5.432 13.506 ( 1.472 -0.449 0.000) 1.539 13.558 ( 2.330 0.537 0.000) 2.391 14.478 ( 4.575 3.608 0.000) 5.827 14.742 ( -0.963 -1.537 0.000) 1.814 15.961 ( 5.293 -4.417 0.000) 6.894 16.045 ( -0.029 0.212 0.000) 0.214 16.114 ( -0.753 -0.776 0.000) 1.081 16.154 ( 0.788 -7.319 0.000) 7.361 16.726 ( 0.753 0.137 0.000) 0.765 16.764 ( 0.733 0.260 0.000) 0.777 17.465 ( -0.704 -0.616 0.000) 0.936 17.497 ( -0.253 -0.045 0.000) 0.257 17.549 ( 0.709 0.100 0.000) 0.716 17.580 ( 0.063 -0.192 0.000) 0.202 18.005 ( 4.013 1.270 0.000) 4.210 18.233 ( -1.613 0.802 0.000) 1.801 18.262 ( -1.465 -0.319 0.000) 1.499 18.287 ( 4.869 2.124 0.000) 5.312 18.335 ( -1.054 2.621 0.000) 2.825 18.413 ( -3.761 3.063 0.000) 4.850 18.503 ( -0.882 2.116 0.000) 2.293 18.557 ( 0.840 -0.755 0.000) 1.129 18.599 ( 1.882 -1.371 0.000) 2.328 18.652 ( 1.031 1.450 0.000) 1.780 18.888 ( -5.055 -6.467 0.000) 8.208 19.061 ( -0.102 -0.564 0.000) 0.574 19.085 ( 0.415 -0.164 0.000) 0.446 19.108 ( -2.898 -1.363 0.000) 3.203 19.254 ( -5.530 6.676 0.000) 8.669 19.557 ( -8.429 0.982 0.000) 8.486 19.714 ( 2.783 3.067 0.000) 4.141 19.999 ( 10.162 5.796 0.000) 11.699 20.100 ( -4.857 -4.418 0.000) 6.566 20.516 ( 0.621 -8.390 0.000) 8.413 ======================= Grid point 7 (6/27) ======================= q-point: ( 0.40 0.20 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 15.473 2.650 0.000) 15.698 1.006 ( 10.903 16.839 0.000) 20.060 1.150 ( -1.855 -3.617 0.000) 4.065 1.189 ( -8.412 11.626 0.000) 14.350 1.366 ( 0.373 -2.279 0.000) 2.309 1.376 ( 4.038 -0.146 0.000) 4.041 1.422 ( -6.395 -6.538 0.000) 9.145 1.528 ( -11.308 5.809 0.000) 12.713 1.771 ( 6.863 5.428 0.000) 8.750 1.867 ( -2.670 7.240 0.000) 7.717 1.887 ( 3.507 -5.954 0.000) 6.910 1.963 ( -3.590 -1.964 0.000) 4.092 2.047 ( 1.631 -0.205 0.000) 1.644 2.078 ( 3.676 -6.224 0.000) 7.229 2.095 ( -2.652 0.801 0.000) 2.771 2.118 ( 1.124 -8.692 0.000) 8.765 2.173 ( 7.454 -3.273 0.000) 8.141 2.245 ( 3.100 -5.636 0.000) 6.432 2.271 ( 3.286 2.146 0.000) 3.925 2.293 ( 3.514 0.491 0.000) 3.548 2.367 ( -5.648 -0.511 0.000) 5.671 2.382 ( -2.080 -2.155 0.000) 2.995 2.413 ( -1.385 -3.150 0.000) 3.441 2.515 ( -7.974 -2.936 0.000) 8.497 2.561 ( 9.044 1.066 0.000) 9.107 2.563 ( 1.116 -0.421 0.000) 1.193 2.579 ( 0.322 0.641 0.000) 0.718 2.734 ( 5.451 -4.517 0.000) 7.080 2.803 ( -6.424 8.774 0.000) 10.874 2.840 ( -3.909 -3.376 0.000) 5.165 2.889 ( 1.915 3.707 0.000) 4.172 2.949 ( -0.756 2.685 0.000) 2.790 3.000 ( 4.024 -1.089 0.000) 4.169 3.001 ( -0.550 1.657 0.000) 1.746 3.011 ( -3.688 2.690 0.000) 4.565 3.035 ( -0.082 0.059 0.000) 0.101 3.210 ( 2.907 -1.677 0.000) 3.356 3.221 ( 4.997 -2.030 0.000) 5.394 3.226 ( 0.567 -2.115 0.000) 2.190 3.358 ( -3.374 -3.123 0.000) 4.598 3.426 ( 4.647 1.392 0.000) 4.851 3.454 ( 5.350 3.715 0.000) 6.514 3.536 ( 0.033 -4.258 0.000) 4.258 3.570 ( 1.184 2.172 0.000) 2.474 3.585 ( -0.495 2.706 0.000) 2.751 3.682 ( -4.858 1.951 0.000) 5.235 3.698 ( 2.252 -3.558 0.000) 4.211 3.770 ( -2.326 -0.553 0.000) 2.391 3.811 ( -0.213 0.625 0.000) 0.660 3.874 ( -2.026 -7.338 0.000) 7.612 3.941 ( -8.464 -2.669 0.000) 8.874 3.982 ( -9.610 -2.204 0.000) 9.859 4.067 ( -0.181 3.460 0.000) 3.464 4.086 ( -3.250 3.123 0.000) 4.507 4.213 ( 0.420 2.174 0.000) 2.214 4.223 ( 0.323 0.695 0.000) 0.767 4.238 ( -0.634 1.063 0.000) 1.237 4.248 ( -2.522 3.026 0.000) 3.939 4.382 ( 1.978 -0.996 0.000) 2.215 4.448 ( -4.096 -3.514 0.000) 5.397 4.505 ( 1.633 5.065 0.000) 5.322 4.560 ( -2.953 4.005 0.000) 4.976 4.682 ( 0.899 0.793 0.000) 1.199 4.708 ( -0.352 0.801 0.000) 0.875 4.738 ( 2.939 2.748 0.000) 4.023 4.798 ( -2.562 2.934 0.000) 3.895 4.849 ( 1.443 2.693 0.000) 3.055 4.909 ( -3.662 4.489 0.000) 5.793 4.992 ( 2.214 3.941 0.000) 4.521 5.022 ( -0.757 2.025 0.000) 2.162 5.040 ( 3.141 -1.882 0.000) 3.662 5.065 ( 3.343 0.287 0.000) 3.355 5.115 ( 0.228 -1.688 0.000) 1.704 5.124 ( -4.791 -2.732 0.000) 5.515 5.179 ( 4.473 -2.221 0.000) 4.994 5.223 ( 1.590 2.091 0.000) 2.627 5.296 ( -5.109 0.450 0.000) 5.129 5.311 ( -5.005 -4.585 0.000) 6.787 5.436 ( 8.703 1.749 0.000) 8.877 5.519 ( 5.300 1.490 0.000) 5.505 5.534 ( 0.449 1.819 0.000) 1.874 5.550 ( -1.162 1.985 0.000) 2.300 5.608 ( -5.716 -0.269 0.000) 5.722 5.662 ( -8.447 0.108 0.000) 8.448 5.797 ( 3.917 -0.787 0.000) 3.995 5.837 ( 0.455 -0.385 0.000) 0.596 6.099 ( 6.491 1.630 0.000) 6.692 6.133 ( 3.610 4.150 0.000) 5.500 6.166 ( 0.363 3.666 0.000) 3.684 6.217 ( -4.894 -1.617 0.000) 5.155 6.325 ( 0.337 0.583 0.000) 0.673 6.371 ( -2.227 -1.129 0.000) 2.497 6.514 ( 7.366 -4.751 0.000) 8.765 6.528 ( 6.101 -4.350 0.000) 7.493 6.606 ( 0.939 -7.942 0.000) 7.998 6.621 ( -2.975 -5.215 0.000) 6.004 6.703 ( 0.916 -8.789 0.000) 8.837 6.764 ( -2.038 -12.666 0.000) 12.829 6.889 ( 2.930 -2.103 0.000) 3.606 6.975 ( 1.060 -5.165 0.000) 5.273 6.988 ( -0.740 0.144 0.000) 0.754 6.988 ( 0.045 -5.519 0.000) 5.519 7.011 ( -3.667 -1.445 0.000) 3.941 7.075 ( -6.873 -0.636 0.000) 6.902 7.220 ( 2.175 -2.091 0.000) 3.017 7.270 ( -2.114 -2.735 0.000) 3.457 7.320 ( 4.682 0.874 0.000) 4.763 7.418 ( -4.775 0.914 0.000) 4.862 7.455 ( 0.115 0.042 0.000) 0.123 7.462 ( -0.440 0.123 0.000) 0.457 7.562 ( 3.013 5.182 0.000) 5.995 7.636 ( -4.247 4.354 0.000) 6.082 7.846 ( 5.314 8.856 0.000) 10.328 7.933 ( -2.063 8.357 0.000) 8.608 8.037 ( 1.704 0.548 0.000) 1.790 8.061 ( -0.578 0.043 0.000) 0.579 8.115 ( 6.869 0.692 0.000) 6.904 8.176 ( 2.592 -0.371 0.000) 2.619 8.261 ( 1.154 6.364 0.000) 6.468 8.354 ( 1.553 1.217 0.000) 1.973 8.366 ( -6.551 3.149 0.000) 7.268 8.374 ( 0.260 0.816 0.000) 0.857 8.679 ( 0.219 1.625 0.000) 1.640 8.752 ( -6.221 0.274 0.000) 6.227 8.932 ( -1.455 3.122 0.000) 3.444 8.969 ( -4.333 0.876 0.000) 4.420 9.173 ( 3.884 -4.028 0.000) 5.596 9.248 ( -3.027 -1.486 0.000) 3.372 9.300 ( 0.745 0.143 0.000) 0.759 9.323 ( -1.438 -0.270 0.000) 1.463 9.418 ( 2.101 -0.310 0.000) 2.123 9.460 ( -1.955 -1.155 0.000) 2.270 9.926 ( 6.494 0.618 0.000) 6.523 9.939 ( 0.301 -0.667 0.000) 0.732 9.950 ( -0.697 -0.769 0.000) 1.038 10.045 ( -4.759 -2.423 0.000) 5.340 10.090 ( 5.708 -2.256 0.000) 6.138 10.177 ( -2.953 -1.290 0.000) 3.222 10.251 ( 5.080 -0.920 0.000) 5.163 10.358 ( -3.727 -4.220 0.000) 5.630 10.494 ( 3.432 -1.541 0.000) 3.762 10.578 ( -3.960 -3.206 0.000) 5.095 10.754 ( 2.966 3.797 0.000) 4.819 10.814 ( -2.381 3.372 0.000) 4.128 10.873 ( 1.888 0.614 0.000) 1.985 10.920 ( -2.304 -1.349 0.000) 2.670 10.966 ( 3.013 1.658 0.000) 3.439 11.045 ( -3.820 0.832 0.000) 3.909 11.057 ( 0.890 -0.465 0.000) 1.004 11.085 ( -1.567 -0.006 0.000) 1.567 11.275 ( 1.926 -0.253 0.000) 1.943 11.325 ( -2.558 0.640 0.000) 2.637 11.395 ( 3.652 -2.170 0.000) 4.249 11.455 ( -1.810 -1.432 0.000) 2.308 11.681 ( 3.555 0.285 0.000) 3.567 11.744 ( -2.489 -1.139 0.000) 2.738 11.894 ( 2.515 4.370 0.000) 5.042 11.943 ( -1.836 1.489 0.000) 2.364 12.365 ( 2.520 -0.485 0.000) 2.566 12.411 ( -1.314 -0.608 0.000) 1.447 12.433 ( 1.369 -1.413 0.000) 1.967 12.456 ( 1.084 1.874 0.000) 2.165 12.481 ( -3.373 -3.317 0.000) 4.731 12.485 ( -1.696 1.107 0.000) 2.026 12.693 ( 4.359 4.998 0.000) 6.632 12.779 ( -3.536 5.453 0.000) 6.499 12.849 ( 0.222 0.593 0.000) 0.633 12.860 ( -0.716 0.848 0.000) 1.110 13.035 ( 6.039 1.969 0.000) 6.352 13.178 ( -7.417 -0.554 0.000) 7.438 13.550 ( 2.370 -1.862 0.000) 3.014 13.582 ( -0.328 -1.475 0.000) 1.511 14.586 ( 5.578 2.763 0.000) 6.225 14.687 ( -4.080 1.285 0.000) 4.277 16.052 ( 4.064 -4.924 0.000) 6.385 16.056 ( 1.197 0.932 0.000) 1.517 16.088 ( -1.661 0.626 0.000) 1.775 16.126 ( -3.040 -6.428 0.000) 7.111 16.749 ( 1.336 -1.062 0.000) 1.707 16.769 ( -0.414 -0.777 0.000) 0.880 17.463 ( 0.520 0.582 0.000) 0.781 17.481 ( -1.073 0.972 0.000) 1.448 17.566 ( 0.815 -0.342 0.000) 0.884 17.578 ( -0.307 -0.327 0.000) 0.448 18.114 ( 6.097 0.576 0.000) 6.124 18.202 ( -2.162 -1.591 0.000) 2.684 18.233 ( 0.103 4.264 0.000) 4.265 18.305 ( -6.120 3.721 0.000) 7.162 18.350 ( 2.089 1.740 0.000) 2.719 18.378 ( 1.498 0.947 0.000) 1.772 18.500 ( 2.871 0.542 0.000) 2.922 18.591 ( 2.208 -3.761 0.000) 4.361 18.613 ( -5.633 -1.751 0.000) 5.899 18.621 ( -0.235 -2.795 0.000) 2.805 18.851 ( 2.914 3.861 0.000) 4.838 18.963 ( -7.287 4.966 0.000) 8.818 19.068 ( 0.758 0.359 0.000) 0.839 19.084 ( -0.562 0.488 0.000) 0.744 19.309 ( 5.365 -3.956 0.000) 6.666 19.420 ( -5.685 -2.764 0.000) 6.321 19.799 ( 5.750 0.812 0.000) 5.807 19.941 ( -7.771 -0.657 0.000) 7.799 20.238 ( 10.726 0.584 0.000) 10.742 20.431 ( -7.689 -3.063 0.000) 8.277 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 0.40 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 0.000 15.693 0.000) 15.693 0.884 ( 0.000 19.868 0.000) 19.868 1.051 ( 0.000 -12.701 0.000) 12.701 1.239 ( 0.000 -15.876 0.000) 15.876 1.255 ( 0.000 13.973 0.000) 13.973 1.557 ( 0.000 -15.214 0.000) 15.214 1.573 ( 0.000 23.108 0.000) 23.108 1.720 ( 0.000 1.964 0.000) 1.964 1.830 ( 0.000 4.186 0.000) 4.186 1.930 ( 0.000 7.888 0.000) 7.888 1.980 ( 0.000 -7.752 0.000) 7.752 2.008 ( 0.000 6.637 0.000) 6.637 2.055 ( 0.000 3.689 0.000) 3.689 2.076 ( 0.000 5.975 0.000) 5.975 2.094 ( 0.000 8.754 0.000) 8.754 2.111 ( 0.000 -2.025 0.000) 2.025 2.134 ( 0.000 -1.615 0.000) 1.615 2.146 ( 0.000 -6.744 0.000) 6.744 2.243 ( 0.000 3.688 0.000) 3.688 2.270 ( 0.000 -9.437 0.000) 9.437 2.296 ( 0.000 4.872 0.000) 4.872 2.354 ( 0.000 -10.272 0.000) 10.272 2.408 ( 0.000 -5.960 0.000) 5.960 2.451 ( 0.000 6.810 0.000) 6.810 2.484 ( 0.000 -14.671 0.000) 14.671 2.542 ( 0.000 0.057 0.000) 0.057 2.598 ( 0.000 1.004 0.000) 1.004 2.606 ( 0.000 -3.426 0.000) 3.426 2.619 ( 0.000 -7.119 0.000) 7.119 2.636 ( 0.000 -1.803 0.000) 1.803 2.879 ( 0.000 9.124 0.000) 9.124 2.972 ( 0.000 4.863 0.000) 4.863 3.010 ( 0.000 -3.709 0.000) 3.709 3.013 ( 0.000 -0.515 0.000) 0.515 3.022 ( 0.000 0.269 0.000) 0.269 3.078 ( 0.000 -9.500 0.000) 9.500 3.105 ( 0.000 -0.016 0.000) 0.016 3.140 ( 0.000 -4.263 0.000) 4.263 3.243 ( 0.000 2.630 0.000) 2.630 3.292 ( 0.000 -1.398 0.000) 1.398 3.298 ( 0.000 7.788 0.000) 7.788 3.366 ( 0.000 0.414 0.000) 0.414 3.389 ( 0.000 -2.048 0.000) 2.048 3.430 ( 0.000 -3.237 0.000) 3.237 3.619 ( 0.000 8.417 0.000) 8.417 3.685 ( 0.000 -0.550 0.000) 0.550 3.704 ( 0.000 -4.731 0.000) 4.731 3.809 ( 0.000 -7.618 0.000) 7.618 4.018 ( 0.000 1.913 0.000) 1.913 4.048 ( 0.000 -1.513 0.000) 1.513 4.079 ( 0.000 -0.694 0.000) 0.694 4.105 ( 0.000 -2.916 0.000) 2.916 4.205 ( 0.000 9.495 0.000) 9.495 4.276 ( 0.000 5.162 0.000) 5.162 4.315 ( 0.000 3.080 0.000) 3.080 4.324 ( 0.000 -0.838 0.000) 0.838 4.381 ( 0.000 -3.326 0.000) 3.326 4.386 ( 0.000 -6.330 0.000) 6.330 4.427 ( 0.000 1.027 0.000) 1.027 4.482 ( 0.000 -2.868 0.000) 2.868 4.671 ( 0.000 3.762 0.000) 3.762 4.677 ( 0.000 5.739 0.000) 5.739 4.715 ( 0.000 5.545 0.000) 5.545 4.732 ( 0.000 -2.985 0.000) 2.985 4.781 ( 0.000 -4.803 0.000) 4.803 4.841 ( 0.000 5.055 0.000) 5.055 4.846 ( 0.000 -6.455 0.000) 6.455 4.944 ( 0.000 -4.441 0.000) 4.441 4.950 ( 0.000 2.706 0.000) 2.706 4.990 ( 0.000 -0.634 0.000) 0.634 5.042 ( 0.000 1.972 0.000) 1.972 5.065 ( 0.000 -0.878 0.000) 0.878 5.082 ( 0.000 5.096 0.000) 5.096 5.118 ( 0.000 1.483 0.000) 1.483 5.166 ( 0.000 -3.792 0.000) 3.792 5.182 ( 0.000 -4.020 0.000) 4.020 5.275 ( 0.000 6.568 0.000) 6.568 5.373 ( 0.000 3.832 0.000) 3.832 5.418 ( 0.000 -7.365 0.000) 7.365 5.437 ( 0.000 -2.198 0.000) 2.198 5.566 ( 0.000 8.089 0.000) 8.089 5.600 ( 0.000 9.848 0.000) 9.848 5.654 ( 0.000 -0.827 0.000) 0.827 5.773 ( 0.000 2.431 0.000) 2.431 5.779 ( 0.000 1.448 0.000) 1.448 5.831 ( 0.000 -11.026 0.000) 11.026 6.006 ( 0.000 4.061 0.000) 4.061 6.076 ( 0.000 -1.290 0.000) 1.290 6.108 ( 0.000 2.849 0.000) 2.849 6.148 ( 0.000 0.989 0.000) 0.989 6.246 ( 0.000 11.102 0.000) 11.102 6.255 ( 0.000 -2.546 0.000) 2.546 6.277 ( 0.000 -1.616 0.000) 1.616 6.397 ( 0.000 -1.920 0.000) 1.920 6.443 ( 0.000 -3.879 0.000) 3.879 6.479 ( 0.000 -10.809 0.000) 10.809 6.656 ( 0.000 -1.980 0.000) 1.980 6.679 ( 0.000 -2.934 0.000) 2.934 6.838 ( 0.000 -3.839 0.000) 3.839 6.839 ( 0.000 -3.962 0.000) 3.962 6.872 ( 0.000 8.275 0.000) 8.275 7.045 ( 0.000 -8.255 0.000) 8.255 7.143 ( 0.000 -0.054 0.000) 0.054 7.145 ( 0.000 -0.757 0.000) 0.757 7.328 ( 0.000 4.389 0.000) 4.389 7.389 ( 0.000 -1.006 0.000) 1.006 7.425 ( 0.000 4.541 0.000) 4.541 7.465 ( 0.000 0.442 0.000) 0.442 7.474 ( 0.000 -0.281 0.000) 0.281 7.507 ( 0.000 -4.333 0.000) 4.333 7.638 ( 0.000 4.261 0.000) 4.261 7.668 ( 0.000 3.463 0.000) 3.463 7.758 ( 0.000 -0.915 0.000) 0.915 7.825 ( 0.000 -6.654 0.000) 6.654 7.912 ( 0.000 2.207 0.000) 2.207 7.972 ( 0.000 -3.113 0.000) 3.113 8.013 ( 0.000 1.469 0.000) 1.469 8.042 ( 0.000 -1.426 0.000) 1.426 8.312 ( 0.000 7.719 0.000) 7.719 8.342 ( 0.000 0.510 0.000) 0.510 8.343 ( 0.000 0.328 0.000) 0.328 8.453 ( 0.000 -6.048 0.000) 6.048 8.814 ( 0.000 3.658 0.000) 3.658 8.887 ( 0.000 -3.515 0.000) 3.515 9.091 ( 0.000 0.168 0.000) 0.168 9.111 ( 0.000 -1.922 0.000) 1.922 9.161 ( 0.000 5.644 0.000) 5.644 9.236 ( 0.000 -1.421 0.000) 1.421 9.351 ( 0.000 1.763 0.000) 1.763 9.367 ( 0.000 0.826 0.000) 0.826 9.414 ( 0.000 1.479 0.000) 1.479 9.462 ( 0.000 -2.712 0.000) 2.712 9.844 ( 0.000 6.712 0.000) 6.712 9.846 ( 0.000 0.801 0.000) 0.801 9.895 ( 0.000 -3.826 0.000) 3.826 9.983 ( 0.000 -7.157 0.000) 7.157 10.052 ( 0.000 6.183 0.000) 6.183 10.182 ( 0.000 -6.638 0.000) 6.638 10.277 ( 0.000 5.416 0.000) 5.416 10.368 ( 0.000 -4.072 0.000) 4.072 10.442 ( 0.000 1.194 0.000) 1.194 10.518 ( 0.000 -5.994 0.000) 5.994 10.756 ( 0.000 3.217 0.000) 3.217 10.822 ( 0.000 -3.475 0.000) 3.475 10.890 ( 0.000 2.717 0.000) 2.717 10.924 ( 0.000 -0.821 0.000) 0.821 10.925 ( 0.000 1.791 0.000) 1.791 10.999 ( 0.000 -5.349 0.000) 5.349 11.088 ( 0.000 2.244 0.000) 2.244 11.132 ( 0.000 -1.694 0.000) 1.694 11.186 ( 0.000 2.811 0.000) 2.811 11.219 ( 0.000 -0.618 0.000) 0.618 11.477 ( 0.000 2.073 0.000) 2.073 11.509 ( 0.000 -0.650 0.000) 0.650 11.648 ( 0.000 3.887 0.000) 3.887 11.726 ( 0.000 -3.859 0.000) 3.859 11.935 ( 0.000 1.550 0.000) 1.550 11.943 ( 0.000 0.863 0.000) 0.863 12.342 ( 0.000 0.888 0.000) 0.888 12.381 ( 0.000 -2.778 0.000) 2.778 12.430 ( 0.000 3.540 0.000) 3.540 12.493 ( 0.000 2.494 0.000) 2.494 12.500 ( 0.000 -3.048 0.000) 3.048 12.526 ( 0.000 -0.878 0.000) 0.878 12.672 ( 0.000 2.589 0.000) 2.589 12.729 ( 0.000 -2.763 0.000) 2.763 12.862 ( 0.000 0.188 0.000) 0.188 12.869 ( 0.000 -0.598 0.000) 0.598 13.195 ( 0.000 6.808 0.000) 6.808 13.305 ( 0.000 -4.096 0.000) 4.096 13.526 ( 0.000 1.297 0.000) 1.297 13.538 ( 0.000 0.205 0.000) 0.205 14.527 ( 0.000 5.871 0.000) 5.871 14.642 ( 0.000 -5.548 0.000) 5.548 15.945 ( 0.000 4.901 0.000) 4.901 16.043 ( 0.000 -4.839 0.000) 4.839 16.052 ( 0.000 0.856 0.000) 0.856 16.082 ( 0.000 -1.956 0.000) 1.956 16.746 ( 0.000 1.159 0.000) 1.159 16.759 ( 0.000 -0.103 0.000) 0.103 17.465 ( 0.000 -0.558 0.000) 0.558 17.467 ( 0.000 -0.669 0.000) 0.669 17.558 ( 0.000 0.791 0.000) 0.791 17.572 ( 0.000 -0.557 0.000) 0.557 18.017 ( 0.000 4.207 0.000) 4.207 18.125 ( 0.000 -6.589 0.000) 6.589 18.312 ( 0.000 4.377 0.000) 4.377 18.368 ( 0.000 -0.963 0.000) 0.963 18.390 ( 0.000 6.239 0.000) 6.239 18.501 ( 0.000 -5.033 0.000) 5.033 18.530 ( 0.000 4.073 0.000) 4.073 18.560 ( 0.000 3.364 0.000) 3.364 18.581 ( 0.000 -0.394 0.000) 0.394 18.691 ( 0.000 -10.554 0.000) 10.554 18.751 ( 0.000 8.235 0.000) 8.235 18.929 ( 0.000 -9.240 0.000) 9.240 19.053 ( 0.000 -0.387 0.000) 0.387 19.058 ( 0.000 -0.747 0.000) 0.747 19.603 ( 0.000 5.983 0.000) 5.983 19.703 ( 0.000 -4.182 0.000) 4.182 19.784 ( 0.000 5.607 0.000) 5.607 19.870 ( 0.000 -1.160 0.000) 1.160 20.161 ( 0.000 3.953 0.000) 3.953 20.291 ( 0.000 -7.457 0.000) 7.457 ======================= Grid point 11 (8/27) ======================= q-point: ( 0.20 0.40 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 6.545 10.872 0.000) 12.690 1.045 ( 11.467 14.057 0.000) 18.142 1.048 ( 0.248 -8.896 0.000) 8.900 1.288 ( 2.139 -10.227 0.000) 10.448 1.332 ( 6.345 10.854 0.000) 12.572 1.562 ( -6.574 8.931 0.000) 11.090 1.599 ( 3.943 -14.049 0.000) 14.592 1.672 ( 1.785 2.041 0.000) 2.711 1.708 ( -8.706 11.219 0.000) 14.201 1.885 ( -9.413 6.133 0.000) 11.235 1.925 ( 1.745 2.559 0.000) 3.098 1.957 ( -0.994 -0.405 0.000) 1.073 2.001 ( -7.485 -5.276 0.000) 9.158 2.026 ( -0.584 1.242 0.000) 1.372 2.065 ( 0.382 4.357 0.000) 4.374 2.098 ( -0.621 -3.867 0.000) 3.917 2.138 ( -0.920 -2.366 0.000) 2.538 2.167 ( -2.208 -4.095 0.000) 4.653 2.232 ( 0.910 2.140 0.000) 2.326 2.306 ( 0.199 4.168 0.000) 4.172 2.364 ( 11.038 6.027 0.000) 12.576 2.392 ( -1.788 -4.002 0.000) 4.383 2.405 ( -0.994 -8.177 0.000) 8.237 2.498 ( -5.167 -1.599 0.000) 5.409 2.506 ( -6.939 0.269 0.000) 6.945 2.521 ( 3.201 0.318 0.000) 3.216 2.547 ( 0.706 -1.090 0.000) 1.299 2.617 ( 8.648 -12.998 0.000) 15.612 2.621 ( 3.948 2.425 0.000) 4.633 2.744 ( 6.629 -8.234 0.000) 10.571 2.929 ( -1.366 4.606 0.000) 4.804 2.941 ( 4.227 6.206 0.000) 7.509 3.003 ( -0.663 -2.496 0.000) 2.583 3.015 ( 2.431 -0.091 0.000) 2.433 3.095 ( 2.931 -1.798 0.000) 3.438 3.127 ( 3.642 -3.653 0.000) 5.158 3.140 ( 3.691 1.853 0.000) 4.130 3.158 ( -4.640 7.884 0.000) 9.149 3.179 ( 1.486 -2.394 0.000) 2.818 3.307 ( 0.021 -5.274 0.000) 5.274 3.338 ( 3.287 4.202 0.000) 5.335 3.410 ( 3.860 0.541 0.000) 3.898 3.431 ( 4.664 -1.495 0.000) 4.898 3.477 ( 3.232 -5.082 0.000) 6.023 3.587 ( -2.673 7.605 0.000) 8.062 3.676 ( -0.796 -0.976 0.000) 1.259 3.688 ( -1.806 -3.132 0.000) 3.616 3.768 ( -3.036 -6.630 0.000) 7.292 3.989 ( -8.400 1.785 0.000) 8.588 4.006 ( -2.627 3.220 0.000) 4.156 4.048 ( -0.752 -1.657 0.000) 1.820 4.051 ( -5.880 -3.853 0.000) 7.030 4.137 ( -4.834 4.815 0.000) 6.822 4.214 ( -6.434 -0.771 0.000) 6.480 4.297 ( -2.783 1.891 0.000) 3.365 4.309 ( -2.613 1.350 0.000) 2.941 4.321 ( -2.230 0.396 0.000) 2.265 4.341 ( -2.385 1.162 0.000) 2.653 4.380 ( -3.005 0.647 0.000) 3.074 4.447 ( -3.330 -3.943 0.000) 5.161 4.638 ( -2.766 3.994 0.000) 4.858 4.691 ( -4.812 -0.421 0.000) 4.830 4.707 ( 1.432 0.387 0.000) 1.483 4.711 ( -1.274 0.525 0.000) 1.378 4.731 ( 3.251 4.974 0.000) 5.942 4.819 ( 1.294 -2.051 0.000) 2.425 4.921 ( -1.977 4.291 0.000) 4.724 4.931 ( 3.798 0.536 0.000) 3.835 4.985 ( -0.522 -0.203 0.000) 0.560 4.988 ( 3.017 -3.204 0.000) 4.401 5.029 ( 1.909 3.211 0.000) 3.735 5.075 ( -0.533 4.245 0.000) 4.279 5.086 ( 0.094 2.981 0.000) 2.983 5.143 ( -2.022 -3.144 0.000) 3.738 5.153 ( 0.465 -3.055 0.000) 3.090 5.175 ( 1.686 -5.221 0.000) 5.486 5.327 ( -3.691 3.652 0.000) 5.193 5.383 ( -4.418 -1.974 0.000) 4.839 5.402 ( 3.653 1.983 0.000) 4.157 5.444 ( 6.339 -3.623 0.000) 7.301 5.574 ( -1.760 8.514 0.000) 8.694 5.599 ( 1.278 2.275 0.000) 2.609 5.630 ( -1.304 0.112 0.000) 1.309 5.758 ( -6.031 -8.241 0.000) 10.212 5.774 ( -0.047 2.089 0.000) 2.090 5.801 ( 1.170 -0.178 0.000) 1.183 6.057 ( 4.445 4.870 0.000) 6.594 6.162 ( 4.483 4.961 0.000) 6.686 6.176 ( 6.976 -6.294 0.000) 9.395 6.196 ( 3.843 2.132 0.000) 4.395 6.241 ( 0.644 1.503 0.000) 1.635 6.317 ( 5.465 4.892 0.000) 7.335 6.317 ( 3.684 -3.378 0.000) 4.998 6.404 ( 0.125 -0.036 0.000) 0.130 6.456 ( 0.710 -3.024 0.000) 3.106 6.494 ( 1.012 -9.664 0.000) 9.717 6.588 ( -3.703 -1.641 0.000) 4.051 6.653 ( -3.482 -6.111 0.000) 7.033 6.847 ( 0.887 -3.765 0.000) 3.868 6.855 ( 1.214 -4.332 0.000) 4.499 6.905 ( 1.715 6.374 0.000) 6.600 7.032 ( -2.004 -5.902 0.000) 6.233 7.083 ( -4.452 2.233 0.000) 4.981 7.135 ( -2.379 -3.021 0.000) 3.846 7.232 ( -5.069 -0.726 0.000) 5.120 7.239 ( -9.826 -1.650 0.000) 9.964 7.383 ( 0.405 6.195 0.000) 6.208 7.462 ( -0.246 0.454 0.000) 0.517 7.471 ( -0.318 -0.261 0.000) 0.412 7.477 ( -1.234 -3.357 0.000) 3.577 7.634 ( -0.345 5.475 0.000) 5.486 7.715 ( -1.341 -2.397 0.000) 2.747 7.864 ( 8.176 6.685 0.000) 10.561 7.957 ( 4.472 0.946 0.000) 4.571 7.994 ( 8.051 -1.339 0.000) 8.161 8.024 ( 1.064 1.247 0.000) 1.639 8.030 ( 8.098 -2.859 0.000) 8.588 8.048 ( 0.540 -1.127 0.000) 1.250 8.352 ( 1.062 0.856 0.000) 1.364 8.357 ( 2.811 5.174 0.000) 5.888 8.359 ( 1.423 0.180 0.000) 1.434 8.455 ( -0.464 -3.500 0.000) 3.531 8.777 ( -3.227 3.409 0.000) 4.694 8.842 ( -4.160 -2.908 0.000) 5.076 9.037 ( -3.969 -0.188 0.000) 3.974 9.061 ( -2.168 -2.126 0.000) 3.036 9.125 ( -3.564 6.598 0.000) 7.499 9.238 ( -1.086 -4.021 0.000) 4.165 9.328 ( -1.569 1.565 0.000) 2.216 9.350 ( -1.736 -0.455 0.000) 1.794 9.409 ( -0.004 1.800 0.000) 1.800 9.454 ( -0.836 -2.413 0.000) 2.554 9.882 ( 3.189 5.220 0.000) 6.117 9.887 ( 3.276 -0.220 0.000) 3.284 9.910 ( 1.271 -2.316 0.000) 2.642 9.994 ( 0.727 -5.971 0.000) 6.015 10.050 ( -0.350 5.392 0.000) 5.403 10.168 ( -1.559 -6.070 0.000) 6.267 10.256 ( -1.390 4.415 0.000) 4.628 10.333 ( -2.151 -3.309 0.000) 3.946 10.449 ( 0.780 1.434 0.000) 1.633 10.520 ( 0.039 -5.401 0.000) 5.401 10.779 ( 2.096 3.550 0.000) 4.123 10.842 ( 1.664 -2.709 0.000) 3.179 10.891 ( -0.007 2.058 0.000) 2.058 10.913 ( -0.921 -0.426 0.000) 1.015 10.954 ( 2.305 2.358 0.000) 3.298 11.026 ( 1.928 -4.586 0.000) 4.975 11.075 ( -1.215 1.743 0.000) 2.125 11.112 ( -1.754 -1.526 0.000) 2.325 11.223 ( 3.157 0.566 0.000) 3.207 11.235 ( 1.671 -0.296 0.000) 1.697 11.465 ( -1.815 1.711 0.000) 2.494 11.483 ( -2.029 0.068 0.000) 2.030 11.661 ( 1.283 3.045 0.000) 3.304 11.725 ( -0.127 -3.228 0.000) 3.230 11.942 ( 0.495 2.005 0.000) 2.065 11.956 ( 0.854 0.047 0.000) 0.855 12.347 ( 0.519 1.313 0.000) 1.412 12.385 ( 0.456 -2.352 0.000) 2.396 12.425 ( -0.510 2.175 0.000) 2.234 12.483 ( -2.066 -3.338 0.000) 3.926 12.492 ( -0.077 2.212 0.000) 2.213 12.519 ( -0.675 -0.533 0.000) 0.860 12.701 ( 3.250 3.981 0.000) 5.139 12.771 ( 3.672 -2.887 0.000) 4.670 12.860 ( 0.015 0.626 0.000) 0.626 12.872 ( 0.141 -0.492 0.000) 0.512 13.148 ( -3.577 7.286 0.000) 8.117 13.258 ( -4.252 -3.854 0.000) 5.739 13.517 ( -0.153 1.435 0.000) 1.444 13.549 ( 0.336 -1.347 0.000) 1.388 14.570 ( 3.686 5.367 0.000) 6.510 14.674 ( 2.111 -4.846 0.000) 5.286 15.952 ( 0.841 2.816 0.000) 2.939 16.037 ( -0.690 -5.273 0.000) 5.318 16.059 ( 0.711 1.250 0.000) 1.438 16.089 ( 0.544 -1.593 0.000) 1.684 16.739 ( -0.418 1.050 0.000) 1.131 16.759 ( -0.223 -0.799 0.000) 0.829 17.465 ( 0.473 0.588 0.000) 0.754 17.483 ( 0.868 -1.095 0.000) 1.397 17.559 ( 0.055 0.720 0.000) 0.722 17.572 ( -0.027 -0.573 0.000) 0.574 18.052 ( 3.267 3.499 0.000) 4.787 18.139 ( 1.304 -5.249 0.000) 5.408 18.339 ( 2.415 2.613 0.000) 3.558 18.364 ( 0.005 0.278 0.000) 0.278 18.373 ( -1.615 6.389 0.000) 6.590 18.485 ( -3.127 -2.433 0.000) 3.962 18.496 ( -1.177 1.914 0.000) 2.247 18.545 ( -1.437 2.986 0.000) 3.314 18.570 ( -0.973 -2.619 0.000) 2.794 18.644 ( -3.415 -5.876 0.000) 6.797 18.823 ( 5.292 5.229 0.000) 7.440 18.979 ( 4.125 -8.632 0.000) 9.567 19.059 ( 0.830 0.458 0.000) 0.948 19.074 ( 1.042 -0.853 0.000) 1.347 19.422 ( -11.558 7.189 0.000) 13.612 19.528 ( -10.594 -3.650 0.000) 11.205 19.813 ( 0.789 6.733 0.000) 6.779 19.958 ( 0.577 -7.366 0.000) 7.389 20.171 ( 3.567 8.831 0.000) 9.524 20.347 ( 2.926 -8.837 0.000) 9.309 ======================= Grid point 12 (9/27) ======================= q-point: ( 0.40 0.40 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 5.823 1.548 0.000) 6.025 1.054 ( -0.604 -5.005 0.000) 5.041 1.202 ( 3.593 2.331 0.000) 4.282 1.268 ( -3.099 -5.528 0.000) 6.337 1.436 ( -1.487 13.326 0.000) 13.408 1.477 ( 7.831 9.677 0.000) 12.449 1.513 ( -7.654 9.824 0.000) 12.454 1.648 ( -6.494 1.429 0.000) 6.649 1.737 ( 2.581 -4.047 0.000) 4.800 1.822 ( 7.934 -2.373 0.000) 8.281 1.856 ( -6.687 -7.817 0.000) 10.287 1.909 ( -1.285 -8.755 0.000) 8.849 2.002 ( -0.453 1.547 0.000) 1.612 2.015 ( -0.153 5.379 0.000) 5.381 2.085 ( 1.724 3.088 0.000) 3.537 2.119 ( -1.143 0.365 0.000) 1.199 2.126 ( 0.026 -5.081 0.000) 5.081 2.135 ( 2.195 -3.746 0.000) 4.342 2.259 ( 2.905 -1.402 0.000) 3.225 2.298 ( 0.040 1.080 0.000) 1.080 2.309 ( -2.973 -4.932 0.000) 5.759 2.336 ( -3.199 -2.392 0.000) 3.994 2.371 ( -3.778 1.351 0.000) 4.012 2.430 ( -5.558 -4.531 0.000) 7.171 2.566 ( 2.949 1.369 0.000) 3.251 2.605 ( 1.996 -0.568 0.000) 2.075 2.661 ( 0.778 0.070 0.000) 0.781 2.669 ( 17.084 8.513 0.000) 19.088 2.739 ( -4.623 -5.689 0.000) 7.331 2.832 ( 10.570 -6.491 0.000) 12.404 2.965 ( -9.396 4.192 0.000) 10.289 3.008 ( -2.193 -0.391 0.000) 2.228 3.010 ( 5.341 1.666 0.000) 5.595 3.036 ( 2.414 -0.492 0.000) 2.463 3.074 ( 1.015 6.242 0.000) 6.324 3.119 ( -1.145 7.815 0.000) 7.899 3.188 ( 0.324 -0.377 0.000) 0.498 3.196 ( 0.469 -1.053 0.000) 1.153 3.220 ( 5.524 0.926 0.000) 5.601 3.320 ( -1.205 -3.018 0.000) 3.250 3.414 ( 3.873 -3.074 0.000) 4.945 3.478 ( -2.098 -3.665 0.000) 4.223 3.524 ( 7.780 3.241 0.000) 8.428 3.554 ( -0.583 -1.036 0.000) 1.189 3.575 ( 7.134 -1.606 0.000) 7.313 3.609 ( -5.113 -2.948 0.000) 5.902 3.688 ( 2.632 1.352 0.000) 2.959 3.749 ( 1.511 -3.484 0.000) 3.798 3.803 ( -6.875 2.029 0.000) 7.168 3.853 ( -8.408 3.332 0.000) 9.044 3.884 ( -8.663 -4.225 0.000) 9.638 3.923 ( -10.856 -3.487 0.000) 11.403 4.113 ( 0.787 1.166 0.000) 1.407 4.123 ( -0.820 0.242 0.000) 0.855 4.262 ( 0.000 3.304 0.000) 3.304 4.267 ( -0.061 2.732 0.000) 2.732 4.291 ( -1.839 0.689 0.000) 1.964 4.298 ( -2.648 3.954 0.000) 4.758 4.337 ( -0.087 -3.375 0.000) 3.377 4.374 ( -3.209 -3.429 0.000) 4.696 4.604 ( 0.261 4.220 0.000) 4.228 4.634 ( -2.060 1.961 0.000) 2.844 4.712 ( 0.964 1.681 0.000) 1.938 4.724 ( 0.171 0.553 0.000) 0.579 4.808 ( 3.357 3.623 0.000) 4.939 4.844 ( 0.146 0.844 0.000) 0.856 4.925 ( 2.274 4.451 0.000) 4.998 4.975 ( -1.514 0.900 0.000) 1.762 4.984 ( 1.671 -1.260 0.000) 2.092 5.016 ( -0.915 -3.244 0.000) 3.370 5.076 ( 2.233 0.177 0.000) 2.240 5.080 ( 1.336 3.317 0.000) 3.576 5.087 ( 0.884 1.591 0.000) 1.821 5.107 ( -1.119 0.597 0.000) 1.268 5.134 ( -0.880 -2.281 0.000) 2.445 5.172 ( -2.906 -8.104 0.000) 8.609 5.267 ( -1.232 2.071 0.000) 2.410 5.295 ( -3.560 -0.724 0.000) 3.632 5.495 ( 6.031 3.734 0.000) 7.094 5.552 ( 3.206 -1.171 0.000) 3.413 5.564 ( 1.354 3.252 0.000) 3.523 5.585 ( -1.922 1.851 0.000) 2.668 5.608 ( -2.398 -0.211 0.000) 2.407 5.634 ( -5.301 -3.061 0.000) 6.121 5.776 ( 0.907 -0.227 0.000) 0.935 5.805 ( -1.060 -2.445 0.000) 2.665 6.157 ( 4.513 3.622 0.000) 5.787 6.204 ( -0.409 -0.434 0.000) 0.596 6.245 ( 2.825 5.559 0.000) 6.236 6.259 ( 1.505 4.900 0.000) 5.126 6.339 ( 2.210 1.299 0.000) 2.564 6.375 ( -1.465 1.289 0.000) 1.951 6.425 ( 4.721 -2.658 0.000) 5.418 6.426 ( 5.495 -4.187 0.000) 6.908 6.468 ( 1.240 -5.309 0.000) 5.452 6.493 ( -1.647 -7.150 0.000) 7.338 6.544 ( -0.850 -4.401 0.000) 4.483 6.576 ( -3.387 -6.315 0.000) 7.166 6.867 ( 0.890 -3.933 0.000) 4.033 6.874 ( 0.351 -4.431 0.000) 4.444 6.890 ( -1.567 1.393 0.000) 2.097 6.936 ( -5.824 -3.110 0.000) 6.602 7.032 ( 0.608 2.337 0.000) 2.415 7.072 ( -3.123 -0.357 0.000) 3.144 7.156 ( 0.872 -2.275 0.000) 2.437 7.185 ( -1.456 -3.884 0.000) 4.148 7.404 ( 1.449 4.320 0.000) 4.557 7.442 ( -2.132 0.576 0.000) 2.208 7.459 ( -0.005 0.281 0.000) 0.281 7.463 ( -0.371 -0.082 0.000) 0.380 7.634 ( 0.780 2.338 0.000) 2.465 7.669 ( -2.439 -0.688 0.000) 2.534 8.000 ( 5.534 5.554 0.000) 7.841 8.037 ( 2.395 1.780 0.000) 2.984 8.049 ( 1.078 0.587 0.000) 1.227 8.058 ( 0.185 -0.330 0.000) 0.378 8.134 ( 4.415 1.202 0.000) 4.576 8.162 ( 2.462 -1.222 0.000) 2.748 8.380 ( 1.380 1.101 0.000) 1.766 8.381 ( 0.502 4.797 0.000) 4.823 8.388 ( 0.873 0.329 0.000) 0.933 8.421 ( -2.539 1.094 0.000) 2.765 8.717 ( -1.490 1.954 0.000) 2.457 8.747 ( -4.115 -0.929 0.000) 4.219 8.992 ( 0.379 3.195 0.000) 3.217 9.043 ( -3.917 6.479 0.000) 7.571 9.079 ( 3.660 -5.172 0.000) 6.336 9.174 ( -4.765 -5.868 0.000) 7.559 9.307 ( -0.344 0.504 0.000) 0.611 9.316 ( -1.212 -0.420 0.000) 1.283 9.416 ( 0.597 0.260 0.000) 0.651 9.433 ( -1.061 -1.389 0.000) 1.748 9.934 ( 1.029 0.072 0.000) 1.032 9.940 ( 0.955 -0.204 0.000) 0.977 9.950 ( 3.086 1.821 0.000) 3.583 9.994 ( -1.033 -2.508 0.000) 2.713 10.056 ( 1.880 0.334 0.000) 1.909 10.116 ( -3.224 -4.517 0.000) 5.550 10.256 ( 1.335 1.446 0.000) 1.968 10.293 ( -1.946 -2.238 0.000) 2.966 10.477 ( 1.872 0.238 0.000) 1.887 10.511 ( -1.113 -3.012 0.000) 3.211 10.829 ( 2.390 3.148 0.000) 3.952 10.861 ( -0.515 0.212 0.000) 0.557 10.891 ( 0.376 1.245 0.000) 1.301 10.901 ( -0.135 -0.314 0.000) 0.342 11.007 ( 2.592 2.189 0.000) 3.393 11.042 ( -0.583 -1.123 0.000) 1.265 11.051 ( -0.489 0.236 0.000) 0.543 11.070 ( -2.015 -1.291 0.000) 2.393 11.279 ( 2.880 0.551 0.000) 2.932 11.299 ( 2.593 -1.645 0.000) 3.071 11.409 ( -2.118 1.724 0.000) 2.731 11.434 ( -2.917 -0.874 0.000) 3.045 11.693 ( 1.548 0.921 0.000) 1.802 11.717 ( -0.780 -1.469 0.000) 1.663 11.952 ( 0.514 1.477 0.000) 1.563 11.962 ( -0.306 0.304 0.000) 0.432 12.366 ( 1.530 0.917 0.000) 1.783 12.399 ( 0.383 -2.003 0.000) 2.039 12.409 ( -1.027 0.337 0.000) 1.081 12.429 ( -2.229 -1.803 0.000) 2.867 12.493 ( 0.241 1.421 0.000) 1.442 12.503 ( -0.757 0.371 0.000) 0.842 12.790 ( 4.497 4.072 0.000) 6.067 12.835 ( 1.036 -0.108 0.000) 1.041 12.864 ( 0.379 0.779 0.000) 0.866 12.872 ( -0.239 0.173 0.000) 0.295 13.099 ( -0.082 3.910 0.000) 3.910 13.158 ( -4.901 -1.816 0.000) 5.227 13.526 ( 0.857 -0.218 0.000) 0.884 13.544 ( -0.748 -1.865 0.000) 2.010 14.649 ( 3.466 3.100 0.000) 4.651 14.693 ( -0.636 -1.069 0.000) 1.244 15.980 ( 1.747 -1.153 0.000) 2.093 16.014 ( -1.489 -4.269 0.000) 4.521 16.079 ( 1.059 1.165 0.000) 1.574 16.094 ( -0.256 -0.211 0.000) 0.332 16.737 ( 0.296 -0.032 0.000) 0.298 16.748 ( -0.711 -1.071 0.000) 1.285 17.480 ( 0.872 0.960 0.000) 1.297 17.492 ( -0.121 -0.046 0.000) 0.129 17.562 ( 0.329 0.088 0.000) 0.340 17.569 ( -0.266 -0.494 0.000) 0.561 18.132 ( 3.798 1.304 0.000) 4.015 18.165 ( 0.605 -1.921 0.000) 2.014 18.342 ( -0.547 5.856 0.000) 5.881 18.379 ( 1.439 1.089 0.000) 1.804 18.388 ( -4.774 3.419 0.000) 5.872 18.390 ( 1.514 0.093 0.000) 1.517 18.506 ( 1.406 -3.608 0.000) 3.872 18.515 ( -0.347 1.472 0.000) 1.513 18.541 ( -1.782 -4.776 0.000) 5.097 18.563 ( -4.112 -3.099 0.000) 5.149 18.942 ( 6.051 5.854 0.000) 8.419 19.033 ( -1.068 -1.211 0.000) 1.615 19.079 ( 0.896 0.639 0.000) 1.101 19.088 ( 0.147 -0.141 0.000) 0.203 19.271 ( -1.206 1.921 0.000) 2.268 19.349 ( -6.916 -4.374 0.000) 8.183 19.829 ( 1.618 2.417 0.000) 2.909 19.893 ( -4.420 -3.655 0.000) 5.735 20.282 ( 5.403 3.508 0.000) 6.442 20.359 ( -1.868 -4.023 0.000) 4.435 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 0.000 0.000 22.902) 22.902 0.529 ( 0.000 0.000 24.348) 24.348 1.005 ( 0.000 0.000 1.324) 1.324 1.045 ( 0.000 0.000 46.346) 46.346 1.209 ( 0.000 0.000 -8.893) 8.893 1.588 ( 0.000 0.000 1.928) 1.928 1.621 ( 0.000 0.000 8.269) 8.269 1.718 ( 0.000 0.000 -7.625) 7.625 1.763 ( 0.000 0.000 0.994) 0.994 1.854 ( 0.000 0.000 -1.153) 1.153 1.886 ( 0.000 0.000 -7.862) 7.862 1.991 ( 0.000 0.000 5.738) 5.738 2.032 ( 0.000 0.000 1.302) 1.302 2.045 ( 0.000 0.000 0.364) 0.364 2.090 ( 0.000 0.000 2.116) 2.116 2.148 ( 0.000 0.000 -1.213) 1.213 2.197 ( 0.000 0.000 -1.729) 1.729 2.202 ( 0.000 0.000 -3.723) 3.723 2.262 ( 0.000 0.000 -3.035) 3.035 2.352 ( 0.000 0.000 9.233) 9.233 2.364 ( 0.000 0.000 -6.590) 6.590 2.369 ( 0.000 0.000 4.979) 4.979 2.404 ( 0.000 0.000 2.129) 2.129 2.435 ( 0.000 0.000 -9.999) 9.999 2.550 ( 0.000 0.000 -1.380) 1.380 2.615 ( 0.000 0.000 3.615) 3.615 2.616 ( 0.000 0.000 0.205) 0.205 2.736 ( 0.000 0.000 -3.281) 3.281 2.844 ( 0.000 0.000 -0.907) 0.907 2.869 ( 0.000 0.000 4.041) 4.041 2.894 ( 0.000 0.000 12.458) 12.458 2.952 ( 0.000 0.000 -6.445) 6.445 2.966 ( 0.000 0.000 4.175) 4.175 3.048 ( 0.000 0.000 12.087) 12.087 3.136 ( 0.000 0.000 1.387) 1.387 3.141 ( 0.000 0.000 -7.885) 7.885 3.142 ( 0.000 0.000 4.374) 4.374 3.263 ( 0.000 0.000 5.975) 5.975 3.270 ( 0.000 0.000 3.102) 3.102 3.275 ( 0.000 0.000 11.488) 11.488 3.320 ( 0.000 0.000 -0.865) 0.865 3.379 ( 0.000 0.000 1.308) 1.308 3.434 ( 0.000 0.000 0.895) 0.895 3.492 ( 0.000 0.000 2.459) 2.459 3.510 ( 0.000 0.000 0.490) 0.490 3.599 ( 0.000 0.000 -8.461) 8.461 3.781 ( 0.000 0.000 -5.292) 5.292 3.875 ( 0.000 0.000 -6.802) 6.802 3.993 ( 0.000 0.000 10.350) 10.350 4.106 ( 0.000 0.000 1.514) 1.514 4.114 ( 0.000 0.000 -0.905) 0.905 4.118 ( 0.000 0.000 6.191) 6.191 4.176 ( 0.000 0.000 -4.349) 4.349 4.202 ( 0.000 0.000 1.137) 1.137 4.261 ( 0.000 0.000 -0.398) 0.398 4.285 ( 0.000 0.000 -12.690) 12.690 4.326 ( 0.000 0.000 1.930) 1.930 4.420 ( 0.000 0.000 -2.508) 2.508 4.422 ( 0.000 0.000 5.902) 5.902 4.526 ( 0.000 0.000 -2.143) 2.143 4.580 ( 0.000 0.000 2.220) 2.220 4.608 ( 0.000 0.000 6.780) 6.780 4.664 ( 0.000 0.000 -2.238) 2.238 4.683 ( 0.000 0.000 2.947) 2.947 4.828 ( 0.000 0.000 1.209) 1.209 4.846 ( 0.000 0.000 0.242) 0.242 4.869 ( 0.000 0.000 -3.814) 3.814 4.912 ( 0.000 0.000 -2.961) 2.961 4.924 ( 0.000 0.000 0.535) 0.535 4.974 ( 0.000 0.000 2.888) 2.888 4.992 ( 0.000 0.000 10.628) 10.628 5.094 ( 0.000 0.000 1.722) 1.722 5.118 ( 0.000 0.000 1.915) 1.915 5.125 ( 0.000 0.000 -2.050) 2.050 5.132 ( 0.000 0.000 -3.868) 3.868 5.191 ( 0.000 0.000 -1.919) 1.919 5.240 ( 0.000 0.000 -3.709) 3.709 5.338 ( 0.000 0.000 4.282) 4.282 5.351 ( 0.000 0.000 0.020) 0.020 5.479 ( 0.000 0.000 -6.797) 6.797 5.573 ( 0.000 0.000 -2.188) 2.188 5.600 ( 0.000 0.000 1.246) 1.246 5.694 ( 0.000 0.000 -8.559) 8.559 5.730 ( 0.000 0.000 3.729) 3.729 5.752 ( 0.000 0.000 5.883) 5.883 5.923 ( 0.000 0.000 1.045) 1.045 5.976 ( 0.000 0.000 4.025) 4.025 6.023 ( 0.000 0.000 -1.555) 1.555 6.112 ( 0.000 0.000 -0.188) 0.188 6.160 ( 0.000 0.000 -7.609) 7.609 6.258 ( 0.000 0.000 -5.212) 5.212 6.393 ( 0.000 0.000 -3.386) 3.386 6.453 ( 0.000 0.000 0.371) 0.371 6.474 ( 0.000 0.000 0.812) 0.812 6.565 ( 0.000 0.000 -2.732) 2.732 6.568 ( 0.000 0.000 -3.902) 3.902 6.688 ( 0.000 0.000 -6.096) 6.096 6.732 ( 0.000 0.000 2.631) 2.631 6.908 ( 0.000 0.000 -4.247) 4.247 6.923 ( 0.000 0.000 5.384) 5.384 7.031 ( 0.000 0.000 -2.333) 2.333 7.066 ( 0.000 0.000 5.275) 5.275 7.090 ( 0.000 0.000 -1.596) 1.596 7.255 ( 0.000 0.000 -6.431) 6.431 7.258 ( 0.000 0.000 -5.188) 5.188 7.266 ( 0.000 0.000 1.585) 1.585 7.290 ( 0.000 0.000 1.828) 1.828 7.309 ( 0.000 0.000 -8.869) 8.869 7.348 ( 0.000 0.000 -0.020) 0.020 7.412 ( 0.000 0.000 -7.147) 7.147 7.489 ( 0.000 0.000 -10.819) 10.819 7.574 ( 0.000 0.000 -5.184) 5.184 7.726 ( 0.000 0.000 8.835) 8.835 7.727 ( 0.000 0.000 -9.123) 9.123 7.779 ( 0.000 0.000 10.129) 10.129 7.904 ( 0.000 0.000 -7.559) 7.559 8.036 ( 0.000 0.000 2.259) 2.259 8.101 ( 0.000 0.000 0.387) 0.387 8.211 ( 0.000 0.000 4.403) 4.403 8.429 ( 0.000 0.000 8.355) 8.355 8.500 ( 0.000 0.000 12.369) 12.369 8.538 ( 0.000 0.000 -3.171) 3.171 8.789 ( 0.000 0.000 4.246) 4.246 8.828 ( 0.000 0.000 -9.365) 9.365 8.984 ( 0.000 0.000 1.300) 1.300 9.026 ( 0.000 0.000 -8.879) 8.879 9.141 ( 0.000 0.000 -1.756) 1.756 9.190 ( 0.000 0.000 -2.134) 2.134 9.403 ( 0.000 0.000 6.571) 6.571 9.501 ( 0.000 0.000 8.757) 8.757 9.571 ( 0.000 0.000 3.056) 3.056 9.576 ( 0.000 0.000 4.010) 4.010 9.725 ( 0.000 0.000 4.017) 4.017 9.808 ( 0.000 0.000 -1.212) 1.212 9.960 ( 0.000 0.000 -2.318) 2.318 9.984 ( 0.000 0.000 -5.210) 5.210 10.009 ( 0.000 0.000 0.199) 0.199 10.165 ( 0.000 0.000 -8.930) 8.930 10.238 ( 0.000 0.000 4.657) 4.657 10.308 ( 0.000 0.000 -2.742) 2.742 10.633 ( 0.000 0.000 3.360) 3.360 10.729 ( 0.000 0.000 9.094) 9.094 10.794 ( 0.000 0.000 -0.269) 0.269 10.832 ( 0.000 0.000 6.358) 6.358 10.945 ( 0.000 0.000 -0.801) 0.801 11.012 ( 0.000 0.000 -2.062) 2.062 11.067 ( 0.000 0.000 -4.144) 4.144 11.079 ( 0.000 0.000 1.936) 1.936 11.090 ( 0.000 0.000 2.549) 2.549 11.191 ( 0.000 0.000 0.966) 0.966 11.233 ( 0.000 0.000 9.640) 9.640 11.238 ( 0.000 0.000 6.058) 6.058 11.409 ( 0.000 0.000 0.750) 0.750 11.412 ( 0.000 0.000 -0.572) 0.572 11.624 ( 0.000 0.000 -0.723) 0.723 11.810 ( 0.000 0.000 -0.964) 0.964 11.825 ( 0.000 0.000 1.690) 1.690 11.850 ( 0.000 0.000 -2.145) 2.145 12.166 ( 0.000 0.000 -13.287) 13.287 12.248 ( 0.000 0.000 -14.922) 14.922 12.305 ( 0.000 0.000 -4.163) 4.163 12.459 ( 0.000 0.000 1.858) 1.858 12.481 ( 0.000 0.000 -4.298) 4.298 12.565 ( 0.000 0.000 -7.956) 7.956 12.570 ( 0.000 0.000 1.832) 1.832 12.677 ( 0.000 0.000 -7.419) 7.419 12.832 ( 0.000 0.000 2.717) 2.717 12.956 ( 0.000 0.000 4.271) 4.271 13.070 ( 0.000 0.000 1.357) 1.357 13.284 ( 0.000 0.000 -6.174) 6.174 13.534 ( 0.000 0.000 3.954) 3.954 13.576 ( 0.000 0.000 4.256) 4.256 14.382 ( 0.000 0.000 0.055) 0.055 14.689 ( 0.000 0.000 -6.842) 6.842 15.816 ( 0.000 0.000 -0.475) 0.475 15.972 ( 0.000 0.000 -3.633) 3.633 16.156 ( 0.000 0.000 8.349) 8.349 16.222 ( 0.000 0.000 6.680) 6.680 16.794 ( 0.000 0.000 6.819) 6.819 16.837 ( 0.000 0.000 6.683) 6.683 17.634 ( 0.000 0.000 9.198) 9.198 17.660 ( 0.000 0.000 7.755) 7.755 17.675 ( 0.000 0.000 14.659) 14.659 17.968 ( 0.000 0.000 1.151) 1.151 18.146 ( 0.000 0.000 -4.087) 4.087 18.183 ( 0.000 0.000 -0.160) 0.160 18.225 ( 0.000 0.000 -1.788) 1.788 18.337 ( 0.000 0.000 0.968) 0.968 18.380 ( 0.000 0.000 -4.392) 4.392 18.380 ( 0.000 0.000 1.158) 1.158 18.395 ( 0.000 0.000 -2.620) 2.620 18.473 ( 0.000 0.000 2.343) 2.343 18.623 ( 0.000 0.000 7.379) 7.379 18.771 ( 0.000 0.000 -7.756) 7.756 18.980 ( 0.000 0.000 -8.132) 8.132 19.161 ( 0.000 0.000 -4.393) 4.393 19.164 ( 0.000 0.000 -1.004) 1.004 19.190 ( 0.000 0.000 6.860) 6.860 19.293 ( 0.000 0.000 2.668) 2.668 19.544 ( 0.000 0.000 -7.993) 7.993 19.665 ( 0.000 0.000 -5.378) 5.378 19.735 ( 0.000 0.000 -7.299) 7.299 19.820 ( 0.000 0.000 3.659) 3.659 20.154 ( 0.000 0.000 -4.019) 4.019 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 11.440 0.000 17.581) 20.976 0.786 ( 18.044 0.000 14.562) 23.187 1.096 ( 7.811 0.000 1.473) 7.949 1.216 ( -2.957 0.000 -6.908) 7.514 1.260 ( 17.910 0.000 30.360) 35.249 1.531 ( -4.770 0.000 7.658) 9.022 1.535 ( -5.639 0.000 -1.861) 5.939 1.658 ( -5.593 0.000 -3.474) 6.584 1.745 ( -1.852 0.000 1.248) 2.234 1.880 ( 1.611 0.000 4.434) 4.717 1.904 ( 1.826 0.000 -5.382) 5.683 1.943 ( -1.028 0.000 0.422) 1.111 2.072 ( 1.461 0.000 -1.641) 2.197 2.102 ( 5.493 0.000 2.494) 6.032 2.145 ( 0.935 0.000 -2.882) 3.030 2.154 ( -3.601 0.000 3.679) 5.148 2.183 ( -1.806 0.000 -3.978) 4.369 2.192 ( 6.963 0.000 0.153) 6.964 2.245 ( -0.572 0.000 -1.088) 1.230 2.316 ( -4.562 0.000 8.826) 9.935 2.347 ( -0.322 0.000 -2.290) 2.312 2.400 ( 1.692 0.000 3.271) 3.683 2.435 ( 0.528 0.000 -7.825) 7.843 2.442 ( 3.671 0.000 -0.428) 3.696 2.544 ( 0.484 0.000 -0.946) 1.062 2.601 ( -1.212 0.000 -0.555) 1.333 2.647 ( 1.900 0.000 -0.137) 1.905 2.798 ( -0.928 0.000 1.150) 1.478 2.836 ( 3.933 0.000 0.244) 3.940 2.854 ( -1.395 0.000 2.706) 3.045 2.906 ( -5.611 0.000 -3.510) 6.618 2.953 ( 3.950 0.000 11.524) 12.183 2.990 ( 3.110 0.000 3.086) 4.381 3.023 ( -1.745 0.000 7.082) 7.293 3.132 ( 1.468 0.000 4.682) 4.906 3.139 ( -2.245 0.000 2.274) 3.195 3.148 ( 1.704 0.000 0.924) 1.938 3.181 ( -1.824 0.000 -1.477) 2.347 3.301 ( 3.453 0.000 10.538) 11.089 3.307 ( 3.559 0.000 -1.241) 3.769 3.397 ( 0.003 0.000 1.307) 1.307 3.434 ( 1.967 0.000 3.477) 3.994 3.449 ( 0.368 0.000 0.721) 0.810 3.479 ( 4.092 0.000 1.172) 4.256 3.533 ( 2.672 0.000 -1.839) 3.244 3.620 ( 1.520 0.000 -6.005) 6.194 3.718 ( -4.890 0.000 -5.125) 7.084 3.823 ( -6.057 0.000 -6.094) 8.592 3.949 ( -3.486 0.000 6.213) 7.124 3.961 ( -13.454 0.000 -5.935) 14.705 4.070 ( -6.346 0.000 -2.081) 6.679 4.117 ( -0.562 0.000 4.782) 4.815 4.142 ( -2.317 0.000 1.343) 2.678 4.155 ( -5.549 0.000 -2.802) 6.217 4.199 ( -0.815 0.000 -2.807) 2.923 4.253 ( -9.521 0.000 4.765) 10.647 4.288 ( 3.402 0.000 1.757) 3.829 4.362 ( -2.460 0.000 6.843) 7.271 4.379 ( -10.381 0.000 -0.169) 10.383 4.465 ( -3.721 0.000 0.213) 3.727 4.474 ( 6.293 0.000 -2.377) 6.727 4.656 ( -2.683 0.000 5.119) 5.779 4.674 ( 4.033 0.000 5.338) 6.690 4.741 ( 2.662 0.000 2.259) 3.491 4.832 ( -0.132 0.000 -5.334) 5.335 4.835 ( -0.325 0.000 1.618) 1.650 4.863 ( -1.912 0.000 -1.838) 2.653 4.877 ( 0.986 0.000 2.838) 3.004 4.900 ( -0.287 0.000 1.620) 1.645 4.971 ( 0.218 0.000 -0.361) 0.421 5.000 ( -5.367 0.000 5.045) 7.366 5.078 ( 2.603 0.000 1.792) 3.161 5.135 ( -0.600 0.000 -2.170) 2.252 5.151 ( -0.877 0.000 4.156) 4.248 5.188 ( -0.078 0.000 -1.319) 1.322 5.223 ( 5.205 0.000 -4.513) 6.889 5.255 ( 3.518 0.000 -1.694) 3.904 5.336 ( -0.406 0.000 5.473) 5.488 5.344 ( 0.024 0.000 -2.021) 2.021 5.445 ( -1.305 0.000 -3.269) 3.520 5.548 ( -1.449 0.000 -0.581) 1.562 5.585 ( 1.325 0.000 3.479) 3.722 5.706 ( 0.685 0.000 1.035) 1.242 5.755 ( 0.919 0.000 1.247) 1.549 5.825 ( -4.909 0.000 3.450) 6.000 5.871 ( 5.814 0.000 -2.976) 6.531 5.915 ( -4.535 0.000 4.886) 6.666 5.982 ( 3.186 0.000 -0.870) 3.302 6.068 ( 0.157 0.000 -2.602) 2.607 6.290 ( 4.534 0.000 -6.115) 7.613 6.307 ( 2.288 0.000 -3.447) 4.137 6.329 ( -3.419 0.000 0.004) 3.419 6.367 ( 1.797 0.000 -4.543) 4.886 6.532 ( -2.475 0.000 -2.795) 3.734 6.615 ( 2.758 0.000 -6.981) 7.506 6.665 ( 4.541 0.000 -1.443) 4.765 6.726 ( 0.270 0.000 -8.425) 8.429 6.751 ( 1.969 0.000 2.004) 2.809 6.921 ( 0.919 0.000 -4.216) 4.315 6.955 ( 0.691 0.000 -2.169) 2.276 7.020 ( 0.292 0.000 0.363) 0.466 7.080 ( -1.256 0.000 -1.111) 1.677 7.082 ( 1.052 0.000 4.120) 4.252 7.144 ( -6.369 0.000 -8.331) 10.487 7.185 ( -2.908 0.000 -3.737) 4.736 7.262 ( -4.506 0.000 -4.819) 6.597 7.297 ( 1.819 0.000 2.482) 3.078 7.377 ( 4.567 0.000 -2.267) 5.098 7.422 ( 3.550 0.000 -5.455) 6.508 7.442 ( 1.518 0.000 0.284) 1.544 7.515 ( 1.071 0.000 -9.906) 9.964 7.562 ( -1.025 0.000 3.364) 3.517 7.656 ( -0.999 0.000 -12.389) 12.430 7.730 ( -2.359 0.000 4.438) 5.026 7.884 ( 8.212 0.000 0.670) 8.239 8.010 ( 7.351 0.000 -2.436) 7.744 8.067 ( 3.029 0.000 2.684) 4.047 8.089 ( -1.024 0.000 -0.208) 1.045 8.172 ( -2.882 0.000 3.440) 4.488 8.444 ( -5.561 0.000 -1.281) 5.706 8.458 ( 2.394 0.000 9.663) 9.955 8.537 ( 0.834 0.000 10.554) 10.587 8.747 ( -3.511 0.000 3.807) 5.179 8.881 ( 2.401 0.000 -9.481) 9.781 8.907 ( -6.629 0.000 0.875) 6.687 9.015 ( -2.020 0.000 -8.104) 8.352 9.077 ( -6.483 0.000 -4.038) 7.638 9.099 ( -2.892 0.000 -3.965) 4.907 9.433 ( 2.309 0.000 6.653) 7.042 9.468 ( -2.252 0.000 8.799) 9.082 9.485 ( -4.129 0.000 7.544) 8.600 9.571 ( -0.541 0.000 4.073) 4.108 9.805 ( 6.778 0.000 3.264) 7.523 9.908 ( 6.058 0.000 -3.569) 7.031 9.948 ( -0.693 0.000 -1.702) 1.838 9.961 ( -0.107 0.000 -2.222) 2.224 10.061 ( 4.619 0.000 -2.550) 5.276 10.147 ( -1.737 0.000 -8.548) 8.722 10.244 ( -0.406 0.000 5.308) 5.324 10.351 ( 3.166 0.000 -2.602) 4.098 10.567 ( -3.803 0.000 3.915) 5.458 10.724 ( -4.016 0.000 2.358) 4.657 10.772 ( 1.639 0.000 6.281) 6.491 10.882 ( 3.321 0.000 7.033) 7.778 10.919 ( -1.318 0.000 5.769) 5.918 10.959 ( -3.387 0.000 -0.754) 3.470 11.047 ( -1.682 0.000 -2.513) 3.024 11.083 ( 0.043 0.000 2.571) 2.571 11.090 ( 0.511 0.000 0.884) 1.021 11.179 ( -3.477 0.000 9.036) 9.681 11.243 ( 1.962 0.000 -0.527) 2.032 11.311 ( 0.295 0.000 -2.495) 2.512 11.408 ( 0.473 0.000 -0.223) 0.523 11.415 ( 2.912 0.000 1.148) 3.130 11.684 ( 5.004 0.000 -1.534) 5.234 11.734 ( -3.209 0.000 5.096) 6.022 11.800 ( -1.067 0.000 -0.519) 1.187 11.904 ( 0.856 0.000 -4.011) 4.102 12.176 ( 1.030 0.000 -12.794) 12.835 12.242 ( -0.697 0.000 -15.386) 15.402 12.324 ( 1.798 0.000 -5.411) 5.702 12.439 ( -1.065 0.000 -2.526) 2.741 12.511 ( 2.143 0.000 -3.348) 3.975 12.538 ( -1.623 0.000 -4.059) 4.372 12.548 ( -1.885 0.000 1.295) 2.287 12.672 ( -0.884 0.000 -4.695) 4.778 12.844 ( 1.282 0.000 0.049) 1.283 12.962 ( 1.253 0.000 5.270) 5.417 13.001 ( -3.666 0.000 6.287) 7.278 13.244 ( -4.165 0.000 -6.221) 7.487 13.587 ( 3.931 0.000 3.669) 5.377 13.607 ( 1.842 0.000 4.473) 4.837 14.422 ( 3.979 0.000 -0.837) 4.066 14.673 ( -1.713 0.000 -6.041) 6.279 15.999 ( 2.448 0.000 -3.129) 3.973 16.044 ( 11.164 0.000 -10.605) 15.398 16.140 ( -1.091 0.000 7.288) 7.370 16.194 ( -2.256 0.000 5.743) 6.170 16.822 ( 2.368 0.000 7.319) 7.692 16.859 ( 1.668 0.000 7.399) 7.585 17.624 ( -0.794 0.000 10.704) 10.734 17.663 ( 0.296 0.000 7.978) 7.984 17.676 ( 0.040 0.000 12.768) 12.769 17.868 ( -18.045 0.000 13.526) 22.552 18.005 ( 3.612 0.000 0.778) 3.695 18.151 ( -2.407 0.000 -0.797) 2.535 18.214 ( -1.664 0.000 -2.720) 3.188 18.273 ( 2.772 0.000 -1.204) 3.022 18.346 ( -1.025 0.000 -0.452) 1.120 18.365 ( -0.325 0.000 -0.330) 0.463 18.482 ( 0.932 0.000 -3.914) 4.023 18.557 ( 3.943 0.000 -0.730) 4.010 18.623 ( 1.477 0.000 6.028) 6.206 18.749 ( -1.578 0.000 -2.236) 2.736 18.852 ( -6.196 0.000 8.902) 10.846 19.029 ( -8.643 0.000 -4.116) 9.573 19.149 ( -1.269 0.000 2.611) 2.903 19.182 ( -2.199 0.000 7.821) 8.125 19.251 ( 3.233 0.000 0.779) 3.325 19.445 ( -4.313 0.000 -6.470) 7.776 19.600 ( 3.745 0.000 -7.596) 8.469 19.833 ( 6.949 0.000 -8.853) 11.255 20.104 ( -3.642 0.000 -4.137) 5.512 20.270 ( 10.196 0.000 -20.252) 22.674 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 9.403 0.000 9.008) 13.022 1.055 ( -3.083 0.000 2.723) 4.114 1.124 ( 8.441 0.000 9.572) 12.763 1.259 ( 5.684 0.000 3.946) 6.919 1.386 ( -7.725 0.000 -2.747) 8.199 1.398 ( -2.470 0.000 0.514) 2.523 1.532 ( -0.527 0.000 5.737) 5.761 1.540 ( -3.642 0.000 0.957) 3.766 1.787 ( 2.659 0.000 7.837) 8.276 1.834 ( -3.527 0.000 6.956) 7.799 1.959 ( 3.174 0.000 -0.622) 3.234 1.998 ( 1.191 0.000 0.881) 1.482 2.099 ( 0.799 0.000 1.756) 1.930 2.116 ( 2.883 0.000 -2.937) 4.115 2.159 ( -0.202 0.000 -1.610) 1.622 2.194 ( -3.040 0.000 5.395) 6.192 2.222 ( 4.702 0.000 -2.789) 5.467 2.227 ( 2.842 0.000 1.294) 3.122 2.276 ( 6.133 0.000 0.433) 6.148 2.311 ( 4.558 0.000 2.841) 5.371 2.377 ( 0.799 0.000 -0.786) 1.120 2.430 ( 1.405 0.000 3.487) 3.760 2.432 ( 0.808 0.000 -0.814) 1.147 2.489 ( -3.526 0.000 -3.593) 5.034 2.570 ( 0.684 0.000 2.206) 2.309 2.587 ( 2.046 0.000 3.470) 4.028 2.641 ( 0.059 0.000 1.543) 1.544 2.776 ( -7.583 0.000 2.083) 7.864 2.782 ( 0.548 0.000 -0.673) 0.868 2.811 ( -2.560 0.000 -1.181) 2.819 2.912 ( 2.435 0.000 -0.003) 2.435 2.982 ( -3.801 0.000 8.185) 9.024 2.983 ( -0.927 0.000 5.559) 5.635 3.007 ( -4.809 0.000 3.142) 5.745 3.074 ( 3.069 0.000 3.420) 4.595 3.109 ( -1.315 0.000 4.274) 4.472 3.234 ( 7.955 0.000 2.279) 8.275 3.289 ( 5.193 0.000 -2.101) 5.602 3.376 ( 2.605 0.000 -0.433) 2.641 3.381 ( 0.865 0.000 4.226) 4.313 3.426 ( 6.750 0.000 3.065) 7.414 3.447 ( 0.064 0.000 0.652) 0.655 3.473 ( -2.257 0.000 1.230) 2.571 3.521 ( 0.143 0.000 -0.986) 0.996 3.526 ( -4.025 0.000 -5.063) 6.468 3.595 ( -11.099 0.000 -1.411) 11.188 3.696 ( 3.621 0.000 -3.174) 4.815 3.719 ( 5.321 0.000 0.699) 5.367 3.745 ( -3.269 0.000 -8.494) 9.102 3.875 ( -10.126 0.000 -6.771) 12.181 3.888 ( -2.053 0.000 -2.608) 3.319 4.024 ( -12.291 0.000 -0.413) 12.298 4.053 ( -0.394 0.000 -1.122) 1.189 4.088 ( -2.873 0.000 1.247) 3.132 4.155 ( 1.879 0.000 3.138) 3.658 4.195 ( -1.526 0.000 2.485) 2.917 4.277 ( 0.349 0.000 0.969) 1.030 4.315 ( -2.196 0.000 1.998) 2.969 4.369 ( 2.881 0.000 4.112) 5.021 4.412 ( -1.851 0.000 0.750) 1.997 4.571 ( 3.997 0.000 2.281) 4.602 4.624 ( -0.923 0.000 5.779) 5.852 4.743 ( 1.949 0.000 2.934) 3.523 4.748 ( -0.857 0.000 2.075) 2.245 4.807 ( -3.258 0.000 7.767) 8.423 4.810 ( -1.285 0.000 2.621) 2.919 4.838 ( 0.964 0.000 2.803) 2.964 4.871 ( -1.385 0.000 1.100) 1.769 4.908 ( -0.515 0.000 -3.731) 3.766 4.920 ( 0.005 0.000 -3.851) 3.851 5.030 ( 2.988 0.000 -6.225) 6.905 5.079 ( -2.466 0.000 -0.713) 2.566 5.114 ( 0.147 0.000 0.262) 0.301 5.123 ( -0.208 0.000 3.255) 3.261 5.222 ( 2.494 0.000 1.099) 2.726 5.271 ( -1.611 0.000 -2.043) 2.601 5.326 ( 0.354 0.000 4.949) 4.961 5.329 ( 0.311 0.000 0.511) 0.599 5.363 ( 5.882 0.000 -3.243) 6.717 5.452 ( -1.025 0.000 -2.891) 3.067 5.538 ( 0.476 0.000 2.412) 2.459 5.569 ( -2.483 0.000 5.069) 5.645 5.689 ( -2.002 0.000 4.951) 5.341 5.716 ( -3.598 0.000 4.304) 5.610 5.807 ( 4.200 0.000 -1.146) 4.353 5.866 ( -1.302 0.000 1.507) 1.992 6.018 ( 4.940 0.000 -3.630) 6.130 6.070 ( -0.809 0.000 -3.907) 3.990 6.078 ( 6.598 0.000 -1.247) 6.715 6.214 ( -6.287 0.000 -1.412) 6.444 6.298 ( 0.728 0.000 -1.965) 2.096 6.340 ( -1.413 0.000 -4.460) 4.678 6.513 ( 6.917 0.000 -4.991) 8.529 6.537 ( 5.049 0.000 -5.342) 7.351 6.620 ( -2.826 0.000 -5.746) 6.403 6.660 ( -5.482 0.000 -6.747) 8.694 6.767 ( 5.268 0.000 -4.605) 6.997 6.802 ( 2.345 0.000 -0.751) 2.462 6.925 ( -1.254 0.000 -4.616) 4.783 6.927 ( -2.287 0.000 -4.294) 4.865 6.992 ( -2.296 0.000 -0.206) 2.305 7.009 ( -5.023 0.000 -5.572) 7.502 7.080 ( 1.043 0.000 1.995) 2.251 7.093 ( -0.082 0.000 2.687) 2.689 7.162 ( 0.545 0.000 -6.328) 6.351 7.191 ( -2.331 0.000 -6.189) 6.613 7.367 ( 4.188 0.000 2.032) 4.655 7.429 ( -0.805 0.000 0.034) 0.805 7.459 ( 1.232 0.000 0.933) 1.545 7.473 ( 1.470 0.000 -0.272) 1.495 7.507 ( -0.541 0.000 -6.500) 6.523 7.534 ( -1.791 0.000 1.725) 2.487 7.670 ( 1.702 0.000 -8.226) 8.400 7.699 ( -1.125 0.000 0.307) 1.166 8.021 ( 4.409 0.000 -3.652) 5.725 8.065 ( -1.242 0.000 -1.954) 2.315 8.111 ( 0.298 0.000 5.120) 5.128 8.116 ( 1.905 0.000 0.553) 1.984 8.179 ( 5.104 0.000 0.238) 5.109 8.307 ( -7.123 0.000 -1.793) 7.345 8.518 ( 3.307 0.000 11.126) 11.607 8.561 ( 0.169 0.000 12.122) 12.123 8.695 ( 0.018 0.000 2.905) 2.905 8.767 ( -6.090 0.000 1.868) 6.370 8.867 ( -0.937 0.000 -2.650) 2.811 8.922 ( -5.516 0.000 -3.807) 6.702 9.044 ( 1.417 0.000 -12.654) 12.733 9.069 ( -0.802 0.000 -10.931) 10.960 9.429 ( -0.860 0.000 7.662) 7.710 9.432 ( -1.094 0.000 7.999) 8.074 9.497 ( 2.704 0.000 5.529) 6.155 9.545 ( -1.908 0.000 4.944) 5.299 9.907 ( 1.004 0.000 -1.753) 2.020 9.920 ( -0.811 0.000 -2.821) 2.935 10.001 ( 7.707 0.000 4.470) 8.909 10.036 ( 3.574 0.000 -5.534) 6.588 10.099 ( -2.799 0.000 -7.525) 8.029 10.157 ( -4.935 0.000 5.644) 7.497 10.229 ( 7.442 0.000 -2.105) 7.734 10.368 ( -3.234 0.000 -2.354) 4.000 10.554 ( 2.281 0.000 2.700) 3.535 10.622 ( -4.359 0.000 0.513) 4.389 10.828 ( 2.679 0.000 8.748) 9.150 10.880 ( -2.506 0.000 7.436) 7.847 10.922 ( 0.407 0.000 -0.817) 0.913 10.936 ( 1.186 0.000 4.001) 4.173 11.015 ( -0.695 0.000 1.989) 2.107 11.054 ( -3.107 0.000 7.823) 8.417 11.104 ( 0.843 0.000 2.229) 2.383 11.122 ( -1.263 0.000 3.464) 3.687 11.261 ( 0.229 0.000 -1.716) 1.731 11.277 ( -1.679 0.000 -1.743) 2.420 11.441 ( 2.134 0.000 0.403) 2.172 11.465 ( 0.440 0.000 0.113) 0.454 11.719 ( 1.521 0.000 2.652) 3.057 11.765 ( -2.237 0.000 0.544) 2.302 11.793 ( 5.189 0.000 -2.958) 5.973 11.881 ( -3.023 0.000 -3.705) 4.782 12.202 ( 1.296 0.000 -12.982) 13.047 12.224 ( -0.944 0.000 -14.391) 14.421 12.373 ( 2.782 0.000 -7.854) 8.332 12.419 ( -1.336 0.000 -7.656) 7.771 12.499 ( -1.060 0.000 -0.603) 1.220 12.508 ( -1.657 0.000 1.546) 2.266 12.574 ( 3.184 0.000 -1.177) 3.394 12.635 ( -2.617 0.000 -2.243) 3.447 12.884 ( 2.514 0.000 0.850) 2.654 12.939 ( -2.795 0.000 4.856) 5.603 13.022 ( 4.551 0.000 2.508) 5.197 13.134 ( -6.045 0.000 -2.828) 6.674 13.642 ( 1.378 0.000 4.396) 4.607 13.646 ( 1.352 0.000 3.685) 3.925 14.522 ( 5.227 0.000 -2.564) 5.822 14.617 ( -3.828 0.000 -4.300) 5.757 16.054 ( 2.574 0.000 -2.103) 3.324 16.107 ( -2.412 0.000 -2.251) 3.299 16.140 ( 1.465 0.000 4.793) 5.012 16.172 ( -0.615 0.000 1.524) 1.643 16.869 ( 1.731 0.000 8.043) 8.227 16.883 ( 0.366 0.000 8.266) 8.274 17.614 ( 0.202 0.000 12.105) 12.106 17.653 ( -4.596 0.000 13.465) 14.228 17.670 ( 0.347 0.000 8.816) 8.823 17.675 ( -0.130 0.000 10.409) 10.410 18.105 ( 5.044 0.000 -1.466) 5.252 18.125 ( -0.064 0.000 -3.379) 3.380 18.172 ( -0.760 0.000 -1.496) 1.678 18.262 ( -5.529 0.000 0.235) 5.534 18.371 ( 2.549 0.000 0.186) 2.556 18.390 ( 2.703 0.000 -1.213) 2.963 18.475 ( 0.652 0.000 -2.790) 2.865 18.553 ( -4.105 0.000 -5.031) 6.494 18.692 ( 3.861 0.000 5.556) 6.766 18.735 ( -0.454 0.000 7.084) 7.099 18.795 ( 0.406 0.000 4.763) 4.780 18.869 ( -6.324 0.000 -2.492) 6.798 19.132 ( 0.173 0.000 3.120) 3.124 19.154 ( -1.427 0.000 4.893) 5.097 19.317 ( 3.151 0.000 -3.484) 4.698 19.377 ( -2.875 0.000 -6.673) 7.266 19.706 ( 6.617 0.000 -7.488) 9.992 19.849 ( -6.081 0.000 -8.145) 10.164 20.138 ( 7.513 0.000 -8.247) 11.156 20.287 ( -5.257 0.000 -13.871) 14.834 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.20 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 0.000 14.808 15.862) 21.700 0.756 ( 0.000 14.137 18.614) 23.374 1.017 ( 0.000 7.859 3.596) 8.643 1.224 ( 0.000 -0.474 -4.060) 4.088 1.323 ( 0.000 21.148 29.590) 36.370 1.524 ( 0.000 -7.171 4.214) 8.317 1.623 ( 0.000 1.638 4.534) 4.820 1.723 ( 0.000 1.352 -8.474) 8.581 1.796 ( 0.000 -4.618 -3.406) 5.738 1.803 ( 0.000 2.604 -1.132) 2.840 1.924 ( 0.000 1.271 -5.476) 5.622 1.975 ( 0.000 -0.455 3.299) 3.330 2.028 ( 0.000 -0.118 1.037) 1.044 2.048 ( 0.000 1.825 3.248) 3.726 2.061 ( 0.000 -2.706 -0.205) 2.713 2.135 ( 0.000 0.031 -0.447) 0.448 2.190 ( 0.000 -1.456 0.280) 1.482 2.227 ( 0.000 0.398 2.134) 2.171 2.279 ( 0.000 1.876 -4.679) 5.041 2.285 ( 0.000 -5.819 -3.104) 6.595 2.330 ( 0.000 -5.932 -1.384) 6.091 2.367 ( 0.000 1.657 8.894) 9.047 2.439 ( 0.000 2.448 -5.855) 6.346 2.450 ( 0.000 3.736 0.028) 3.737 2.519 ( 0.000 -2.157 -1.332) 2.535 2.559 ( 0.000 -4.861 -1.404) 5.060 2.667 ( 0.000 2.916 -0.703) 2.999 2.711 ( 0.000 -2.313 0.799) 2.447 2.796 ( 0.000 0.203 2.318) 2.327 2.828 ( 0.000 -12.893 6.403) 14.396 2.850 ( 0.000 -7.348 6.266) 9.657 2.930 ( 0.000 2.315 0.350) 2.341 2.948 ( 0.000 1.974 2.597) 3.263 3.060 ( 0.000 1.355 5.613) 5.774 3.141 ( 0.000 1.517 -9.162) 9.287 3.148 ( 0.000 0.801 0.551) 0.972 3.185 ( 0.000 -0.610 12.221) 12.236 3.192 ( 0.000 3.611 5.036) 6.197 3.259 ( 0.000 -7.512 -0.284) 7.517 3.310 ( 0.000 -0.666 7.134) 7.165 3.328 ( 0.000 0.402 -0.415) 0.578 3.357 ( 0.000 -0.962 3.831) 3.950 3.435 ( 0.000 2.753 2.318) 3.599 3.476 ( 0.000 1.813 0.072) 1.815 3.516 ( 0.000 -0.160 3.282) 3.286 3.691 ( 0.000 2.797 -3.886) 4.788 3.739 ( 0.000 -3.549 -5.622) 6.649 3.861 ( 0.000 -2.546 -5.497) 6.058 4.011 ( 0.000 -0.504 5.368) 5.391 4.074 ( 0.000 2.443 1.147) 2.699 4.110 ( 0.000 -2.382 -1.581) 2.859 4.173 ( 0.000 -0.026 -0.386) 0.387 4.180 ( 0.000 3.391 3.513) 4.883 4.203 ( 0.000 0.992 4.919) 5.018 4.249 ( 0.000 -0.537 0.090) 0.545 4.306 ( 0.000 0.186 -1.011) 1.028 4.356 ( 0.000 5.980 -10.680) 12.240 4.417 ( 0.000 -0.520 -1.812) 1.885 4.420 ( 0.000 0.470 4.205) 4.231 4.522 ( 0.000 -2.025 -0.470) 2.079 4.563 ( 0.000 -1.512 2.786) 3.170 4.656 ( 0.000 4.388 5.927) 7.374 4.682 ( 0.000 -0.141 -3.879) 3.881 4.697 ( 0.000 1.341 3.010) 3.295 4.817 ( 0.000 -1.236 1.908) 2.274 4.857 ( 0.000 1.629 0.232) 1.646 4.871 ( 0.000 0.392 -4.548) 4.565 4.942 ( 0.000 2.188 -2.376) 3.230 4.956 ( 0.000 2.604 2.828) 3.844 5.015 ( 0.000 2.967 0.454) 3.001 5.031 ( 0.000 3.325 6.253) 7.082 5.057 ( 0.000 -2.873 0.452) 2.908 5.086 ( 0.000 -0.340 2.493) 2.516 5.151 ( 0.000 0.080 2.020) 2.022 5.186 ( 0.000 4.184 -3.369) 5.372 5.213 ( 0.000 -2.585 -3.365) 4.243 5.234 ( 0.000 3.569 -3.661) 5.113 5.298 ( 0.000 -2.040 3.931) 4.429 5.369 ( 0.000 2.354 -1.658) 2.879 5.453 ( 0.000 -1.965 -6.471) 6.762 5.545 ( 0.000 -3.864 -0.100) 3.866 5.634 ( 0.000 3.347 0.308) 3.362 5.677 ( 0.000 -5.945 8.659) 10.503 5.756 ( 0.000 4.272 -5.434) 6.912 5.783 ( 0.000 2.823 5.644) 6.311 5.926 ( 0.000 -13.803 6.158) 15.114 5.940 ( 0.000 -0.175 2.458) 2.464 6.026 ( 0.000 3.818 -0.331) 3.832 6.037 ( 0.000 1.579 -1.488) 2.170 6.124 ( 0.000 -7.717 -1.632) 7.888 6.131 ( 0.000 2.273 0.238) 2.285 6.248 ( 0.000 -0.906 -4.615) 4.704 6.335 ( 0.000 -5.083 -2.387) 5.615 6.457 ( 0.000 -0.041 -0.491) 0.492 6.499 ( 0.000 -6.546 0.130) 6.547 6.574 ( 0.000 -1.760 -5.203) 5.493 6.690 ( 0.000 3.868 -1.189) 4.047 6.832 ( 0.000 -10.207 2.258) 10.454 6.842 ( 0.000 -7.366 4.729) 8.753 6.884 ( 0.000 -3.096 -4.711) 5.637 6.941 ( 0.000 1.028 -3.486) 3.634 7.041 ( 0.000 4.979 -3.290) 5.968 7.133 ( 0.000 -2.455 -0.347) 2.479 7.204 ( 0.000 -3.746 -2.788) 4.670 7.234 ( 0.000 -0.532 -1.902) 1.975 7.288 ( 0.000 0.895 -0.899) 1.269 7.300 ( 0.000 1.790 -3.175) 3.645 7.392 ( 0.000 0.576 -5.111) 5.143 7.437 ( 0.000 2.766 -7.362) 7.865 7.452 ( 0.000 3.998 -6.975) 8.040 7.453 ( 0.000 -1.367 -9.717) 9.813 7.604 ( 0.000 1.578 -6.417) 6.608 7.724 ( 0.000 -0.297 -3.733) 3.745 7.794 ( 0.000 1.519 2.685) 3.085 7.809 ( 0.000 3.377 1.048) 3.536 7.902 ( 0.000 -0.016 -7.131) 7.131 8.072 ( 0.000 2.586 3.804) 4.599 8.097 ( 0.000 -0.280 1.166) 1.199 8.224 ( 0.000 2.015 3.748) 4.255 8.456 ( 0.000 1.115 4.203) 4.348 8.519 ( 0.000 -1.245 2.337) 2.648 8.522 ( 0.000 1.682 13.479) 13.583 8.803 ( 0.000 1.669 3.754) 4.108 8.875 ( 0.000 4.344 -10.506) 11.369 8.969 ( 0.000 -1.378 1.464) 2.011 9.043 ( 0.000 1.069 -9.438) 9.498 9.115 ( 0.000 -2.033 -1.469) 2.508 9.164 ( 0.000 -2.056 -2.143) 2.969 9.424 ( 0.000 1.886 6.631) 6.895 9.470 ( 0.000 -4.545 6.174) 7.667 9.476 ( 0.000 -1.723 5.823) 6.072 9.587 ( 0.000 -0.783 5.133) 5.192 9.790 ( 0.000 5.517 4.987) 7.437 9.841 ( 0.000 1.585 0.410) 1.637 9.925 ( 0.000 0.514 -3.299) 3.339 9.965 ( 0.000 -3.691 -0.307) 3.704 10.087 ( 0.000 6.403 -3.756) 7.423 10.165 ( 0.000 -2.098 -9.960) 10.178 10.192 ( 0.000 -3.984 4.636) 6.113 10.325 ( 0.000 1.136 -3.655) 3.828 10.553 ( 0.000 -4.690 5.566) 7.278 10.686 ( 0.000 -6.650 2.602) 7.141 10.798 ( 0.000 3.950 6.432) 7.548 10.852 ( 0.000 -1.659 0.002) 1.659 10.955 ( 0.000 2.197 2.949) 3.677 10.996 ( 0.000 -4.994 4.356) 6.627 11.035 ( 0.000 -3.676 5.033) 6.233 11.058 ( 0.000 -1.132 1.342) 1.756 11.064 ( 0.000 3.327 -2.566) 4.202 11.163 ( 0.000 1.301 3.961) 4.169 11.220 ( 0.000 -5.483 2.710) 6.116 11.245 ( 0.000 0.239 7.669) 7.673 11.420 ( 0.000 1.016 -1.383) 1.716 11.430 ( 0.000 3.545 -2.046) 4.093 11.630 ( 0.000 1.335 1.713) 2.172 11.786 ( 0.000 -2.138 -0.775) 2.274 11.839 ( 0.000 2.035 -3.908) 4.406 11.877 ( 0.000 2.172 -1.461) 2.618 12.195 ( 0.000 0.737 -11.954) 11.977 12.230 ( 0.000 -1.689 -15.056) 15.150 12.320 ( 0.000 1.445 -5.123) 5.323 12.469 ( 0.000 -2.714 -11.388) 11.706 12.492 ( 0.000 2.924 2.690) 3.973 12.505 ( 0.000 0.732 -0.794) 1.080 12.610 ( 0.000 0.645 4.168) 4.218 12.661 ( 0.000 -1.595 -7.088) 7.265 12.928 ( 0.000 5.379 0.073) 5.379 12.954 ( 0.000 -0.173 4.648) 4.651 13.045 ( 0.000 0.192 1.724) 1.735 13.275 ( 0.000 -1.078 -6.105) 6.200 13.552 ( 0.000 1.350 3.742) 3.978 13.587 ( 0.000 0.836 3.975) 4.062 14.413 ( 0.000 3.291 -0.499) 3.329 14.665 ( 0.000 -2.406 -5.829) 6.305 15.842 ( 0.000 2.481 -1.080) 2.706 16.018 ( 0.000 0.940 -5.962) 6.036 16.147 ( 0.000 -0.563 7.721) 7.741 16.199 ( 0.000 -1.453 5.806) 5.985 16.815 ( 0.000 1.642 7.276) 7.459 16.847 ( 0.000 0.802 7.048) 7.093 17.637 ( 0.000 0.314 9.336) 9.341 17.641 ( 0.000 -1.377 11.123) 11.208 17.671 ( 0.000 -0.484 10.819) 10.830 17.811 ( 0.000 -15.041 12.957) 19.852 17.969 ( 0.000 0.789 0.544) 0.959 18.229 ( 0.000 -7.163 -1.651) 7.351 18.230 ( 0.000 3.449 -1.629) 3.814 18.247 ( 0.000 1.652 0.284) 1.676 18.384 ( 0.000 1.165 -1.722) 2.079 18.451 ( 0.000 1.824 -5.321) 5.625 18.463 ( 0.000 5.742 2.475) 6.253 18.534 ( 0.000 3.617 0.651) 3.676 18.628 ( 0.000 0.551 5.628) 5.655 18.757 ( 0.000 0.436 5.087) 5.106 18.861 ( 0.000 -10.192 -5.871) 11.762 19.076 ( 0.000 -5.601 -0.671) 5.641 19.133 ( 0.000 -2.168 2.107) 3.024 19.137 ( 0.000 -2.272 5.648) 6.088 19.402 ( 0.000 6.651 -4.348) 7.946 19.583 ( 0.000 3.781 -8.124) 8.960 19.681 ( 0.000 -2.916 -8.259) 8.759 19.719 ( 0.000 4.239 -7.085) 8.256 20.103 ( 0.000 9.781 -14.739) 17.690 20.122 ( 0.000 -2.558 -3.925) 4.685 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.20 0.20 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 9.893 7.543 13.340) 18.240 0.875 ( 12.531 13.653 11.816) 21.978 1.135 ( 9.481 5.780 2.324) 11.344 1.239 ( 0.655 0.144 -2.056) 2.163 1.374 ( -6.103 2.056 6.326) 9.027 1.467 ( 3.802 5.839 14.479) 16.068 1.607 ( -4.753 3.688 4.569) 7.554 1.683 ( -1.000 1.254 0.115) 1.608 1.752 ( -1.644 0.987 -1.464) 2.412 1.824 ( 5.290 -4.236 -1.652) 6.975 1.914 ( -1.623 0.888 2.389) 3.022 1.962 ( -1.728 1.560 -0.854) 2.480 2.040 ( 2.911 -0.311 -0.026) 2.927 2.080 ( 0.124 -6.271 -0.762) 6.319 2.096 ( 0.078 -3.315 -0.822) 3.416 2.120 ( 0.556 -0.029 1.911) 1.991 2.163 ( -1.891 -1.561 1.810) 3.048 2.212 ( 0.793 1.354 3.780) 4.093 2.257 ( 1.544 0.751 0.684) 1.848 2.305 ( -1.591 -3.201 -1.784) 3.995 2.361 ( 0.088 0.658 2.370) 2.462 2.387 ( -2.730 0.770 -2.104) 3.531 2.429 ( 3.615 -0.479 -1.476) 3.934 2.455 ( 3.677 2.188 -1.664) 4.591 2.522 ( 0.957 -2.233 -1.069) 2.654 2.559 ( -0.380 -4.144 -0.379) 4.179 2.678 ( 0.027 0.907 0.968) 1.326 2.721 ( -1.287 -4.945 2.949) 5.900 2.815 ( 1.280 -3.230 -3.682) 5.062 2.840 ( 1.602 -6.554 6.041) 9.056 2.915 ( -0.490 3.299 0.570) 3.383 2.931 ( 5.385 -2.192 2.209) 6.220 2.979 ( 2.434 1.869 7.003) 7.646 3.054 ( -0.907 2.999 4.129) 5.183 3.092 ( -2.427 -1.456 1.238) 3.090 3.122 ( 1.054 -1.531 -2.199) 2.879 3.153 ( -2.072 -0.239 6.408) 6.739 3.230 ( -0.685 1.300 6.694) 6.853 3.266 ( 5.108 4.510 0.162) 6.816 3.325 ( 1.533 -3.873 4.094) 5.840 3.378 ( 1.209 -1.681 -0.651) 2.170 3.428 ( 1.022 -0.711 1.002) 1.598 3.443 ( 3.520 0.261 1.866) 3.993 3.481 ( 1.643 0.979 2.316) 3.003 3.550 ( 4.292 0.830 2.840) 5.213 3.671 ( -2.554 1.029 -5.103) 5.798 3.698 ( -2.683 -0.796 -4.777) 5.536 3.802 ( -5.044 -2.593 -5.362) 7.805 3.934 ( -11.343 -2.582 -3.625) 12.185 3.985 ( -5.270 2.383 4.517) 7.339 4.072 ( -6.640 -1.012 -2.170) 7.059 4.106 ( -2.605 1.269 0.093) 2.899 4.152 ( -2.677 1.982 2.538) 4.188 4.162 ( -2.891 0.778 0.828) 3.106 4.245 ( -0.446 1.341 -0.801) 1.624 4.270 ( -7.148 3.451 0.503) 7.953 4.295 ( -2.733 0.167 1.510) 3.126 4.352 ( -3.147 0.778 1.487) 3.566 4.408 ( -8.006 1.161 3.503) 8.816 4.473 ( 3.014 0.446 -3.935) 4.977 4.490 ( 0.104 0.630 -0.128) 0.651 4.661 ( -2.091 0.682 4.817) 5.296 4.710 ( 3.181 2.246 4.286) 5.790 4.734 ( 2.064 0.565 2.759) 3.491 4.813 ( -0.289 0.538 -0.895) 1.083 4.856 ( 1.505 0.038 2.054) 2.547 4.876 ( 0.348 1.137 -1.696) 2.072 4.930 ( -2.520 3.265 4.462) 6.076 4.946 ( -1.262 4.427 -0.927) 4.695 4.968 ( 0.560 0.847 -1.554) 1.856 5.012 ( -1.939 0.806 2.611) 3.350 5.079 ( 1.927 0.728 2.205) 3.018 5.121 ( 0.106 -1.866 1.477) 2.382 5.156 ( -1.232 -0.088 1.759) 2.150 5.188 ( 0.714 0.620 -2.742) 2.901 5.239 ( 0.118 -2.348 -1.450) 2.763 5.265 ( 4.887 2.289 -0.050) 5.397 5.315 ( 1.538 2.247 -0.597) 2.788 5.371 ( -1.381 0.380 -0.426) 1.494 5.437 ( 0.456 0.173 -2.755) 2.798 5.551 ( 0.374 -0.335 -0.635) 0.810 5.591 ( -2.289 -1.408 2.553) 3.707 5.687 ( 0.942 -1.672 4.476) 4.871 5.756 ( 0.002 1.187 0.586) 1.324 5.828 ( -4.811 -0.946 0.071) 4.903 5.846 ( 1.844 -0.596 1.538) 2.474 5.957 ( 2.241 2.003 -0.307) 3.022 5.995 ( 2.026 2.516 -2.526) 4.101 6.080 ( 0.889 0.741 -3.948) 4.114 6.237 ( 6.564 -4.768 -1.159) 8.196 6.283 ( 3.889 -1.464 -5.225) 6.676 6.306 ( 2.276 -4.220 -4.500) 6.576 6.330 ( 4.461 -3.209 0.422) 5.511 6.405 ( -0.620 -3.256 -1.196) 3.523 6.524 ( 1.277 -7.413 -2.082) 7.805 6.593 ( 0.807 -4.180 -4.133) 5.933 6.709 ( 0.666 1.852 -1.209) 2.310 6.801 ( -2.805 -6.516 -0.525) 7.113 6.858 ( 1.684 -6.922 2.960) 7.714 6.894 ( 0.930 -2.452 -3.438) 4.324 6.932 ( -0.721 -1.996 -3.035) 3.703 7.035 ( -0.583 1.863 -0.162) 1.959 7.120 ( -4.838 -2.592 -7.089) 8.965 7.141 ( -3.415 0.143 2.259) 4.097 7.190 ( -5.251 -0.629 -4.485) 6.934 7.215 ( 0.109 -1.853 -3.114) 3.625 7.274 ( 0.635 -2.760 0.894) 2.970 7.381 ( -0.113 1.357 -5.435) 5.603 7.449 ( 1.240 2.603 -5.535) 6.241 7.486 ( 1.881 1.227 -4.490) 5.021 7.549 ( 1.382 0.915 3.771) 4.119 7.591 ( -0.085 2.186 -7.784) 8.085 7.702 ( 0.338 2.290 -9.177) 9.464 7.776 ( 0.491 3.574 -2.652) 4.478 7.916 ( 6.711 2.301 0.179) 7.097 7.996 ( 6.703 -0.454 -2.348) 7.117 8.086 ( 0.021 0.387 1.293) 1.349 8.105 ( 2.144 2.565 3.661) 4.957 8.238 ( -0.041 4.627 -0.012) 4.627 8.431 ( -2.846 -0.523 -0.262) 2.906 8.489 ( -0.496 2.101 8.261) 8.539 8.543 ( 1.141 0.486 12.255) 12.318 8.760 ( -3.535 1.552 3.267) 5.057 8.897 ( -1.621 0.236 -4.422) 4.715 8.905 ( -2.782 1.142 -4.039) 5.036 9.009 ( -3.772 -1.067 -6.823) 7.869 9.056 ( -5.607 -0.896 -2.339) 6.141 9.115 ( -1.687 0.679 -6.445) 6.697 9.418 ( -0.957 -1.295 6.290) 6.493 9.465 ( 0.826 0.820 6.229) 6.336 9.480 ( 0.055 -1.358 8.135) 8.248 9.570 ( -1.533 -0.434 5.054) 5.299 9.844 ( 4.346 3.292 3.082) 6.263 9.904 ( 4.512 -0.886 -0.075) 4.598 9.923 ( 0.846 0.855 -2.877) 3.118 9.965 ( 0.273 -1.240 -1.027) 1.633 10.100 ( 1.769 3.328 -2.258) 4.394 10.139 ( -2.239 -1.701 -9.119) 9.542 10.198 ( -0.344 -3.588 4.382) 5.674 10.340 ( 1.425 -1.158 -2.126) 2.809 10.530 ( -1.310 -2.612 4.733) 5.562 10.665 ( -2.236 -4.932 2.283) 5.876 10.813 ( 1.039 3.023 5.988) 6.788 10.859 ( 0.955 -1.624 1.601) 2.472 10.925 ( -1.172 0.379 5.381) 5.521 10.985 ( -0.447 2.304 4.721) 5.272 11.009 ( -0.997 -3.389 2.086) 4.103 11.073 ( 0.608 -1.001 0.794) 1.415 11.090 ( 0.251 1.106 0.724) 1.346 11.191 ( -1.098 0.773 4.585) 4.778 11.231 ( 0.343 -0.646 1.333) 1.521 11.278 ( 4.914 -5.706 3.003) 8.107 11.397 ( -2.750 3.057 -0.741) 4.178 11.428 ( 0.762 0.730 -2.030) 2.287 11.656 ( 2.364 0.161 2.055) 3.137 11.776 ( -0.773 -1.577 -0.625) 1.864 11.828 ( -0.213 4.242 -2.730) 5.049 11.906 ( 1.115 0.521 -3.455) 3.667 12.195 ( 0.385 0.899 -11.598) 11.639 12.229 ( -0.006 -1.079 -14.946) 14.985 12.330 ( 0.814 0.522 -5.804) 5.884 12.441 ( -2.292 -2.435 -9.938) 10.486 12.487 ( -0.007 1.740 1.739) 2.461 12.544 ( 3.218 2.482 -1.321) 4.273 12.586 ( -2.056 1.006 3.745) 4.389 12.689 ( 1.598 0.007 -7.100) 7.277 12.915 ( -1.095 5.380 -0.385) 5.504 12.960 ( 0.901 -0.189 5.328) 5.407 13.001 ( -2.419 1.139 4.456) 5.197 13.233 ( -4.026 -1.154 -5.626) 7.014 13.568 ( 1.867 -0.512 4.146) 4.576 13.620 ( 1.850 0.111 3.895) 4.314 14.453 ( 3.663 2.974 -1.540) 4.963 14.662 ( -0.810 -1.412 -6.316) 6.522 15.923 ( 5.201 -2.886 -2.742) 6.549 16.058 ( 2.558 -1.963 -5.427) 6.313 16.132 ( -0.791 -0.128 6.488) 6.537 16.198 ( -0.381 0.065 6.024) 6.036 16.817 ( 0.798 0.116 6.952) 6.999 16.868 ( 1.148 0.245 7.870) 7.957 17.624 ( -0.595 0.067 12.382) 12.396 17.650 ( 0.383 -0.845 9.452) 9.497 17.667 ( -0.300 -0.641 8.684) 8.713 17.755 ( -4.028 -5.961 15.370) 16.971 18.010 ( 3.897 0.986 0.426) 4.042 18.194 ( -1.695 0.803 -1.913) 2.679 18.233 ( -1.003 0.849 -1.497) 1.991 18.284 ( 2.714 0.867 -0.870) 2.979 18.368 ( -0.588 1.776 1.300) 2.278 18.392 ( -2.886 3.948 -1.734) 5.189 18.464 ( 0.263 -0.275 -4.707) 4.722 18.588 ( 0.113 2.066 1.007) 2.301 18.617 ( 1.533 -0.758 4.607) 4.914 18.724 ( -2.803 -1.691 2.804) 4.310 18.848 ( -0.981 -3.859 0.122) 3.984 19.030 ( -5.579 1.465 -3.674) 6.839 19.119 ( -0.720 -2.024 2.873) 3.588 19.141 ( 0.790 -3.976 2.910) 4.990 19.313 ( -3.419 5.207 4.748) 7.833 19.475 ( -7.257 1.155 -6.969) 10.127 19.624 ( 2.549 2.851 -7.956) 8.828 19.891 ( 8.786 4.875 -9.455) 13.797 20.048 ( -5.161 -4.699 -4.814) 8.479 20.261 ( 5.357 -1.779 -17.192) 18.095 ======================= Grid point 32 (15/27) ======================= q-point: ( 0.40 0.20 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 7.928 6.483 5.282) 11.523 1.104 ( 9.018 6.349 6.487) 12.795 1.179 ( -6.375 6.218 0.599) 8.926 1.237 ( -2.807 -2.838 4.666) 6.141 1.321 ( 4.967 0.976 -0.331) 5.073 1.411 ( -5.682 -2.927 2.934) 7.033 1.528 ( -0.218 3.382 5.442) 6.411 1.620 ( -6.517 5.765 3.038) 9.216 1.827 ( 2.837 3.120 6.950) 8.129 1.883 ( -2.538 3.412 3.725) 5.653 1.929 ( 3.993 -3.614 0.855) 5.453 1.988 ( 2.480 -0.811 -0.564) 2.669 2.034 ( -1.937 -6.142 -1.078) 6.530 2.069 ( -1.816 -3.544 -2.957) 4.960 2.105 ( 4.570 -2.948 3.039) 6.230 2.162 ( 0.411 -3.979 3.884) 5.576 2.200 ( 5.724 -1.590 1.771) 6.199 2.244 ( 2.309 -0.588 1.737) 2.949 2.268 ( -2.305 1.043 0.561) 2.591 2.314 ( 1.050 -3.068 -1.345) 3.511 2.334 ( 1.144 0.178 2.041) 2.347 2.413 ( 2.282 -0.553 1.387) 2.727 2.441 ( -0.347 -1.829 2.617) 3.211 2.501 ( -3.771 -1.370 -0.068) 4.013 2.573 ( 3.214 1.113 0.895) 3.517 2.587 ( 6.492 -0.050 2.390) 6.918 2.639 ( -0.319 -0.363 2.805) 2.846 2.732 ( 2.470 -1.277 -0.473) 2.820 2.775 ( -4.047 -2.883 -5.985) 7.779 2.852 ( -5.053 5.633 3.615) 8.386 2.939 ( 2.466 0.502 5.884) 6.400 2.967 ( 0.544 0.518 0.809) 1.104 3.007 ( -4.348 0.065 1.918) 4.753 3.013 ( -1.709 1.511 7.235) 7.586 3.087 ( 3.087 0.978 2.456) 4.064 3.122 ( -0.869 2.131 4.225) 4.811 3.198 ( 6.592 -1.457 0.141) 6.753 3.284 ( 4.659 -0.167 2.799) 5.438 3.333 ( -2.269 -2.424 4.657) 5.720 3.344 ( -0.204 -2.676 2.622) 3.752 3.393 ( 3.057 -0.154 -0.682) 3.136 3.460 ( 0.832 1.101 0.184) 1.392 3.499 ( 2.212 -1.832 -3.076) 4.208 3.523 ( -0.550 1.509 -3.884) 4.203 3.584 ( 0.721 2.435 0.892) 2.692 3.623 ( -5.500 -1.115 -4.488) 7.186 3.686 ( -6.376 -2.388 -6.363) 9.319 3.695 ( 4.456 -1.040 -0.744) 4.636 3.747 ( 1.063 1.022 -0.830) 1.692 3.854 ( -11.711 -1.511 -4.959) 12.807 3.885 ( -2.098 0.004 0.850) 2.263 4.002 ( -9.379 -1.717 0.281) 9.539 4.099 ( -1.354 3.048 0.445) 3.365 4.110 ( -1.946 3.463 -0.560) 4.011 4.167 ( -0.016 2.533 0.064) 2.534 4.202 ( -2.909 0.396 1.503) 3.298 4.277 ( 1.150 -0.532 0.296) 1.301 4.310 ( -2.073 -0.167 1.826) 2.768 4.380 ( 2.441 1.137 3.422) 4.354 4.434 ( -2.463 0.569 2.059) 3.261 4.570 ( 3.274 0.516 0.408) 3.339 4.621 ( -1.842 0.583 4.568) 4.959 4.755 ( 2.038 0.397 4.625) 5.070 4.795 ( 3.298 3.337 3.762) 6.014 4.817 ( -3.768 0.769 9.246) 10.014 4.830 ( 1.333 3.099 0.585) 3.423 4.874 ( -1.467 2.520 2.346) 3.743 4.904 ( -1.590 2.602 1.502) 3.399 4.926 ( 1.616 2.085 -6.733) 7.232 4.973 ( -2.053 3.962 -4.384) 6.256 5.023 ( 2.798 0.461 -3.422) 4.444 5.073 ( -2.145 -0.380 2.068) 3.003 5.113 ( 0.904 -0.068 0.815) 1.219 5.137 ( -0.743 0.816 2.560) 2.788 5.221 ( 1.984 -0.053 -0.229) 1.998 5.239 ( 0.083 -3.683 1.827) 4.112 5.317 ( -1.690 -0.609 2.564) 3.130 5.334 ( -0.895 -0.798 1.933) 2.274 5.384 ( 5.560 2.679 -2.857) 6.801 5.450 ( -0.637 0.441 -2.950) 3.050 5.549 ( 0.517 0.740 0.393) 0.985 5.565 ( -0.745 -0.224 2.653) 2.765 5.678 ( -1.979 -0.771 4.355) 4.845 5.703 ( -4.248 -1.519 3.202) 5.532 5.804 ( 3.383 -0.683 -0.777) 3.538 5.855 ( -0.707 -1.404 0.966) 1.845 6.050 ( 3.175 2.680 -5.954) 7.260 6.079 ( 3.464 1.693 -3.551) 5.242 6.095 ( 2.652 1.309 -2.929) 4.162 6.201 ( -4.559 -0.840 -0.858) 4.714 6.305 ( -0.347 0.510 -1.972) 2.066 6.332 ( -1.256 -0.460 -3.715) 3.949 6.451 ( 6.881 -4.862 -4.531) 9.566 6.487 ( 5.039 -4.260 -5.704) 8.722 6.560 ( 0.164 -8.248 -5.042) 9.668 6.572 ( -2.943 -4.870 -4.270) 7.114 6.721 ( 1.305 -3.993 0.856) 4.287 6.750 ( -1.554 -6.180 -0.276) 6.378 6.870 ( 0.090 -2.718 -1.394) 3.056 6.909 ( -1.306 -2.655 -3.771) 4.794 6.925 ( 0.787 -3.042 -1.784) 3.613 6.971 ( -5.499 -2.568 -4.561) 7.592 7.045 ( 0.915 -2.588 -0.389) 2.773 7.082 ( -2.358 -2.134 1.150) 3.382 7.168 ( 1.200 -0.127 -2.601) 2.867 7.200 ( -1.515 1.437 -5.569) 5.948 7.318 ( 2.838 -3.682 1.222) 4.807 7.365 ( -1.623 -1.937 -1.825) 3.117 7.475 ( 1.094 1.113 -4.164) 4.447 7.495 ( -0.764 0.883 -2.799) 3.033 7.562 ( 1.086 1.827 3.173) 3.819 7.586 ( -0.780 3.066 -2.471) 4.014 7.742 ( 2.923 5.385 -7.821) 9.936 7.784 ( -0.650 6.417 -5.710) 8.614 8.040 ( 4.426 1.390 -3.053) 5.554 8.073 ( -0.066 0.477 -2.229) 2.281 8.105 ( 2.471 0.965 2.878) 3.914 8.149 ( 0.045 2.103 2.973) 3.642 8.235 ( 2.465 5.172 -1.080) 5.830 8.336 ( -5.727 2.528 -2.167) 6.625 8.524 ( 2.996 0.744 10.961) 11.388 8.564 ( 0.074 0.235 12.098) 12.101 8.707 ( -0.101 1.285 2.373) 2.700 8.774 ( -5.649 0.415 1.900) 5.975 8.888 ( -1.353 2.005 -3.478) 4.236 8.920 ( -3.943 -0.080 -4.308) 5.841 9.019 ( 1.746 -1.982 -10.028) 10.370 9.071 ( -2.686 -0.629 -10.886) 11.230 9.420 ( 1.436 0.233 7.602) 7.740 9.459 ( -1.870 1.460 9.009) 9.316 9.498 ( 1.767 0.080 5.946) 6.203 9.534 ( -1.807 -1.005 5.161) 5.560 9.908 ( 0.979 0.189 -1.735) 2.001 9.918 ( -0.080 -0.097 -1.964) 1.968 10.004 ( 5.196 -0.130 3.484) 6.258 10.021 ( 3.852 -0.981 -4.054) 5.678 10.085 ( -2.800 -1.573 -7.543) 8.198 10.122 ( -3.872 -2.968 5.312) 7.212 10.213 ( 5.717 -0.978 -2.159) 6.189 10.330 ( -3.620 -3.393 -1.567) 5.203 10.540 ( 2.364 -1.169 3.210) 4.155 10.602 ( -3.324 -2.057 1.549) 4.205 10.850 ( 2.209 2.136 7.270) 7.892 10.894 ( 0.417 0.438 2.659) 2.727 10.895 ( 0.232 0.387 4.558) 4.580 10.956 ( -2.597 -0.323 1.061) 2.824 11.023 ( 2.117 1.552 5.799) 6.366 11.067 ( -1.464 0.464 4.401) 4.661 11.100 ( 1.137 0.141 2.433) 2.689 11.138 ( -2.656 0.822 4.370) 5.179 11.254 ( 1.647 -0.039 -1.534) 2.251 11.302 ( -2.751 1.331 -1.692) 3.493 11.396 ( 2.928 -3.170 0.934) 4.415 11.436 ( -0.628 -1.762 -0.838) 2.050 11.708 ( 2.516 -0.486 1.887) 3.182 11.753 ( -1.729 -1.257 0.506) 2.197 11.848 ( 2.189 3.496 -4.266) 5.934 11.897 ( -1.929 1.146 -4.120) 4.691 12.213 ( 1.071 0.826 -12.253) 12.328 12.228 ( -0.303 0.295 -13.789) 13.796 12.352 ( 1.419 -1.487 -6.827) 7.130 12.391 ( -2.378 -2.783 -8.220) 8.998 12.499 ( 1.265 1.952 2.202) 3.203 12.538 ( -2.375 1.570 2.910) 4.071 12.622 ( 4.030 3.856 -3.075) 6.370 12.688 ( -1.978 3.372 -5.313) 6.596 12.910 ( 0.965 2.710 1.804) 3.396 12.943 ( -1.955 0.574 4.984) 5.385 13.026 ( 4.121 0.520 1.426) 4.392 13.130 ( -5.601 -0.510 -2.878) 6.318 13.612 ( 2.093 -1.860 4.290) 5.123 13.639 ( -0.232 -1.363 3.952) 4.186 14.542 ( 4.566 1.834 -3.507) 6.042 14.622 ( -3.122 0.317 -5.307) 6.165 16.010 ( 3.492 -3.798 -2.739) 5.842 16.066 ( -1.741 -4.012 -3.239) 5.442 16.139 ( 1.563 0.628 5.705) 5.948 16.178 ( -1.697 0.650 5.521) 5.813 16.847 ( 1.762 -1.434 7.477) 7.815 16.874 ( -0.655 -1.144 8.058) 8.165 17.625 ( 0.769 1.194 12.751) 12.830 17.646 ( -0.871 0.042 10.098) 10.136 17.669 ( 0.629 -0.056 9.117) 9.139 17.693 ( -1.915 0.625 14.078) 14.222 18.116 ( 5.707 0.913 -0.376) 5.792 18.168 ( -0.715 2.382 -2.302) 3.389 18.208 ( -0.526 3.562 -0.935) 3.720 18.276 ( -4.896 2.334 -0.826) 5.487 18.366 ( 1.582 0.308 -1.358) 2.108 18.395 ( 0.867 0.086 -0.712) 1.126 18.468 ( 2.000 -0.376 -2.824) 3.480 18.557 ( -4.106 -0.536 -3.533) 5.444 18.648 ( 2.053 -3.668 4.554) 6.198 18.684 ( -1.047 -4.078 4.501) 6.163 18.842 ( 0.932 2.871 2.120) 3.689 18.905 ( -5.292 4.258 -2.106) 7.111 19.121 ( 1.055 -1.042 2.504) 2.910 19.146 ( -0.760 -2.073 2.883) 3.631 19.311 ( 2.165 0.607 0.651) 2.341 19.371 ( -3.676 -0.244 -3.764) 5.267 19.711 ( 6.143 0.457 -7.817) 9.952 19.864 ( -8.167 0.060 -7.106) 10.826 20.114 ( 8.651 -1.297 -10.448) 13.627 20.257 ( -4.628 -2.682 -14.077) 15.059 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 0.40 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 0.000 8.300 12.805) 15.260 0.968 ( 0.000 14.069 7.562) 15.972 1.150 ( 0.000 -5.141 7.752) 9.302 1.236 ( 0.000 2.662 1.689) 3.153 1.361 ( 0.000 0.103 6.942) 6.942 1.580 ( 0.000 -10.202 0.505) 10.214 1.685 ( 0.000 7.795 6.875) 10.393 1.736 ( 0.000 -0.571 0.515) 0.769 1.786 ( 0.000 8.143 -3.290) 8.782 1.868 ( 0.000 4.551 -5.158) 6.878 1.939 ( 0.000 -5.764 -6.150) 8.429 1.950 ( 0.000 -0.713 -7.995) 8.026 2.050 ( 0.000 6.241 2.620) 6.768 2.067 ( 0.000 1.782 -0.122) 1.787 2.114 ( 0.000 4.591 2.325) 5.146 2.123 ( 0.000 -0.819 2.014) 2.174 2.184 ( 0.000 2.375 5.707) 6.181 2.208 ( 0.000 -4.508 3.470) 5.689 2.233 ( 0.000 4.984 2.243) 5.466 2.246 ( 0.000 -0.859 0.213) 0.885 2.277 ( 0.000 -3.779 -3.259) 4.990 2.402 ( 0.000 2.125 5.367) 5.772 2.438 ( 0.000 -2.352 -1.881) 3.011 2.476 ( 0.000 1.075 0.261) 1.106 2.528 ( 0.000 -1.650 -0.396) 1.696 2.533 ( 0.000 3.125 -1.867) 3.640 2.542 ( 0.000 -12.944 3.362) 13.373 2.610 ( 0.000 -7.747 4.012) 8.724 2.659 ( 0.000 -1.690 0.124) 1.695 2.692 ( 0.000 -6.126 4.594) 7.657 2.892 ( 0.000 6.519 -0.863) 6.576 2.955 ( 0.000 1.454 -1.223) 1.900 2.960 ( 0.000 -1.864 -3.680) 4.125 3.042 ( 0.000 -3.707 1.032) 3.848 3.116 ( 0.000 -1.875 7.859) 8.079 3.140 ( 0.000 -1.469 5.774) 5.958 3.184 ( 0.000 0.631 7.995) 8.020 3.188 ( 0.000 0.661 1.420) 1.566 3.301 ( 0.000 0.076 6.512) 6.513 3.312 ( 0.000 -1.270 4.469) 4.646 3.316 ( 0.000 6.952 1.569) 7.127 3.373 ( 0.000 3.405 0.761) 3.489 3.430 ( 0.000 -2.242 0.631) 2.329 3.468 ( 0.000 -4.015 5.805) 7.059 3.606 ( 0.000 6.628 -0.294) 6.635 3.668 ( 0.000 -2.767 -3.047) 4.116 3.683 ( 0.000 -0.527 0.032) 0.528 3.771 ( 0.000 -6.143 -2.689) 6.706 3.999 ( 0.000 0.639 -1.666) 1.785 4.041 ( 0.000 -3.416 -2.245) 4.087 4.136 ( 0.000 0.977 4.066) 4.182 4.151 ( 0.000 -1.209 4.191) 4.362 4.244 ( 0.000 4.514 0.935) 4.610 4.275 ( 0.000 1.405 -3.985) 4.225 4.282 ( 0.000 5.652 1.957) 5.981 4.326 ( 0.000 1.405 0.047) 1.406 4.373 ( 0.000 -2.528 0.243) 2.539 4.411 ( 0.000 -4.878 2.221) 5.360 4.466 ( 0.000 0.348 2.829) 2.851 4.486 ( 0.000 2.380 -4.241) 4.864 4.544 ( 0.000 2.607 0.077) 2.608 4.642 ( 0.000 -4.051 -4.238) 5.863 4.728 ( 0.000 1.831 3.214) 3.699 4.764 ( 0.000 5.925 3.970) 7.132 4.773 ( 0.000 -2.722 2.948) 4.013 4.858 ( 0.000 -2.742 -1.174) 2.983 4.916 ( 0.000 3.775 -0.792) 3.857 4.965 ( 0.000 -0.569 -2.294) 2.363 5.011 ( 0.000 2.643 4.670) 5.366 5.018 ( 0.000 -0.071 -0.523) 0.528 5.046 ( 0.000 -0.756 1.029) 1.277 5.066 ( 0.000 0.988 0.477) 1.098 5.114 ( 0.000 -2.927 5.676) 6.387 5.124 ( 0.000 0.558 0.539) 0.776 5.165 ( 0.000 0.303 0.995) 1.040 5.198 ( 0.000 -0.734 0.424) 0.848 5.304 ( 0.000 3.975 -4.855) 6.275 5.358 ( 0.000 3.699 3.562) 5.135 5.378 ( 0.000 -2.872 -4.935) 5.709 5.429 ( 0.000 -3.828 0.609) 3.876 5.505 ( 0.000 4.331 -4.383) 6.162 5.562 ( 0.000 -1.998 1.402) 2.440 5.693 ( 0.000 3.075 2.104) 3.726 5.791 ( 0.000 -2.814 2.601) 3.832 5.830 ( 0.000 0.971 3.383) 3.520 5.837 ( 0.000 -3.486 -0.627) 3.542 5.940 ( 0.000 4.661 -6.076) 7.658 6.041 ( 0.000 -3.673 -5.737) 6.812 6.055 ( 0.000 0.436 -2.573) 2.610 6.061 ( 0.000 0.684 -3.380) 3.448 6.214 ( 0.000 2.529 -2.676) 3.682 6.245 ( 0.000 -0.440 -3.833) 3.858 6.293 ( 0.000 5.944 2.215) 6.344 6.383 ( 0.000 -3.000 -1.306) 3.272 6.422 ( 0.000 -3.619 -1.624) 3.967 6.478 ( 0.000 -8.289 -0.485) 8.303 6.695 ( 0.000 -2.460 2.532) 3.530 6.715 ( 0.000 -4.060 2.411) 4.722 6.789 ( 0.000 4.509 -1.784) 4.849 6.828 ( 0.000 -1.941 -0.615) 2.036 6.912 ( 0.000 0.086 0.743) 0.748 7.013 ( 0.000 -7.496 -3.497) 8.271 7.127 ( 0.000 1.733 -1.611) 2.366 7.156 ( 0.000 -1.863 0.482) 1.924 7.265 ( 0.000 4.117 -6.842) 7.985 7.305 ( 0.000 0.474 -3.623) 3.654 7.310 ( 0.000 -0.606 -6.455) 6.483 7.348 ( 0.000 -3.367 -7.175) 7.926 7.472 ( 0.000 1.122 -3.922) 4.080 7.475 ( 0.000 0.520 -6.108) 6.130 7.527 ( 0.000 4.906 -5.175) 7.131 7.604 ( 0.000 -2.127 -8.543) 8.803 7.734 ( 0.000 2.064 1.720) 2.687 7.795 ( 0.000 -3.158 0.434) 3.188 7.837 ( 0.000 2.764 -3.339) 4.334 7.889 ( 0.000 -1.911 -5.414) 5.741 8.094 ( 0.000 0.042 3.532) 3.532 8.097 ( 0.000 0.069 5.280) 5.280 8.309 ( 0.000 5.838 0.515) 5.860 8.416 ( 0.000 -4.482 -2.082) 4.942 8.527 ( 0.000 1.262 12.171) 12.236 8.542 ( 0.000 0.066 13.850) 13.851 8.855 ( 0.000 3.316 3.353) 4.716 8.916 ( 0.000 -2.330 1.524) 2.785 8.984 ( 0.000 4.080 -10.182) 10.969 9.041 ( 0.000 -1.517 -9.216) 9.340 9.093 ( 0.000 0.453 -1.981) 2.032 9.125 ( 0.000 -1.974 -3.643) 4.143 9.422 ( 0.000 -0.741 4.868) 4.924 9.429 ( 0.000 -1.137 4.253) 4.402 9.494 ( 0.000 3.200 5.648) 6.491 9.554 ( 0.000 -2.546 5.437) 6.004 9.851 ( 0.000 0.625 0.780) 1.000 9.886 ( 0.000 -2.224 0.000) 2.224 9.923 ( 0.000 6.119 5.875) 8.483 9.986 ( 0.000 4.417 -5.514) 7.065 10.062 ( 0.000 -6.476 6.272) 9.015 10.087 ( 0.000 -5.049 -7.587) 9.113 10.239 ( 0.000 6.013 -2.800) 6.633 10.321 ( 0.000 -2.020 -2.786) 3.441 10.504 ( 0.000 0.250 4.968) 4.974 10.563 ( 0.000 -5.290 3.684) 6.447 10.828 ( 0.000 -0.002 -0.514) 0.514 10.840 ( 0.000 -0.027 3.618) 3.618 10.937 ( 0.000 -1.122 3.333) 3.517 10.949 ( 0.000 -1.924 4.256) 4.670 11.020 ( 0.000 1.235 6.829) 6.940 11.038 ( 0.000 -0.811 6.131) 6.184 11.115 ( 0.000 1.455 -2.441) 2.842 11.133 ( 0.000 -1.491 1.120) 1.864 11.207 ( 0.000 1.513 1.359) 2.034 11.233 ( 0.000 -1.197 4.967) 5.109 11.450 ( 0.000 1.706 -1.964) 2.602 11.470 ( 0.000 0.188 -2.445) 2.452 11.671 ( 0.000 2.767 1.405) 3.103 11.733 ( 0.000 -3.166 0.241) 3.175 11.892 ( 0.000 2.502 -4.538) 5.183 11.911 ( 0.000 0.701 -2.099) 2.213 12.189 ( 0.000 -0.603 -11.654) 11.670 12.195 ( 0.000 -1.371 -14.228) 14.294 12.360 ( 0.000 2.530 -6.885) 7.335 12.414 ( 0.000 -2.795 -9.291) 9.702 12.543 ( 0.000 2.326 -4.113) 4.725 12.550 ( 0.000 2.256 2.429) 3.315 12.610 ( 0.000 -0.551 4.630) 4.663 12.621 ( 0.000 -2.135 -4.679) 5.143 12.953 ( 0.000 0.165 5.354) 5.356 12.960 ( 0.000 -0.354 5.460) 5.471 13.131 ( 0.000 6.177 -4.516) 7.652 13.231 ( 0.000 -3.652 -5.691) 6.762 13.579 ( 0.000 1.309 3.506) 3.742 13.596 ( 0.000 -0.210 3.535) 3.541 14.500 ( 0.000 5.100 -1.918) 5.448 14.597 ( 0.000 -4.435 -3.762) 5.815 15.904 ( 0.000 3.685 -2.564) 4.489 15.980 ( 0.000 -3.664 -4.035) 5.450 16.149 ( 0.000 0.847 6.856) 6.908 16.174 ( 0.000 -1.357 5.856) 6.011 16.845 ( 0.000 1.191 7.612) 7.704 16.857 ( 0.000 0.009 7.485) 7.485 17.624 ( 0.000 -0.057 12.190) 12.190 17.645 ( 0.000 0.263 10.829) 10.833 17.652 ( 0.000 -3.097 11.029) 11.455 17.659 ( 0.000 -0.708 9.246) 9.273 18.010 ( 0.000 3.342 -0.770) 3.429 18.099 ( 0.000 -5.682 -2.133) 6.069 18.283 ( 0.000 1.628 -2.687) 3.142 18.284 ( 0.000 1.508 -0.906) 1.759 18.422 ( 0.000 2.404 -3.259) 4.050 18.458 ( 0.000 -0.716 -5.702) 5.747 18.568 ( 0.000 1.054 0.706) 1.268 18.583 ( 0.000 4.939 4.468) 6.660 18.646 ( 0.000 0.072 6.334) 6.334 18.666 ( 0.000 -7.797 -0.297) 7.802 18.814 ( 0.000 5.443 5.788) 7.946 18.947 ( 0.000 -7.241 2.494) 7.658 19.101 ( 0.000 -0.881 2.511) 2.661 19.103 ( 0.000 -1.109 3.463) 3.636 19.517 ( 0.000 5.164 -7.516) 9.119 19.610 ( 0.000 -4.248 -8.613) 9.604 19.680 ( 0.000 5.460 -8.856) 10.403 19.761 ( 0.000 -1.419 -9.472) 9.577 20.101 ( 0.000 1.468 -4.948) 5.161 20.154 ( 0.000 -2.073 -9.913) 10.127 ======================= Grid point 36 (17/27) ======================= q-point: ( 0.20 0.40 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 3.058 6.889 8.928) 11.684 1.103 ( 5.621 1.276 6.606) 8.767 1.174 ( 4.166 2.390 8.945) 10.153 1.308 ( 4.003 -0.932 2.076) 4.605 1.371 ( 1.821 9.281 1.926) 9.652 1.567 ( -6.467 1.048 0.197) 6.554 1.634 ( -1.615 -6.699 -0.379) 6.901 1.669 ( -1.235 -5.171 -1.237) 5.459 1.809 ( 2.231 10.809 9.191) 14.363 1.854 ( 2.037 5.723 -4.784) 7.732 1.929 ( -1.115 -3.406 -0.290) 3.595 1.969 ( 0.443 -0.838 -5.655) 5.734 1.992 ( -5.411 1.054 3.838) 6.718 2.024 ( -1.176 -0.778 -0.020) 1.411 2.062 ( -3.125 -1.595 1.664) 3.884 2.110 ( -4.229 -4.329 4.694) 7.659 2.167 ( -0.609 4.243 4.592) 6.282 2.232 ( 0.948 1.077 1.781) 2.287 2.245 ( 1.380 -0.600 3.389) 3.708 2.310 ( 3.911 2.662 -1.462) 4.952 2.346 ( 3.198 0.226 -1.110) 3.393 2.413 ( 2.304 -1.136 2.828) 3.821 2.434 ( -4.423 2.771 -2.950) 5.995 2.469 ( -0.438 -0.847 0.079) 0.957 2.484 ( -1.759 -2.270 0.419) 2.902 2.513 ( 3.420 2.225 -0.138) 4.082 2.590 ( 1.709 -6.227 3.009) 7.124 2.648 ( 6.487 -8.162 3.112) 10.881 2.674 ( 1.523 -1.317 2.542) 3.242 2.727 ( 1.919 -6.333 0.953) 6.686 2.966 ( 3.137 2.546 1.575) 4.336 2.976 ( 4.997 1.413 -3.994) 6.551 3.011 ( 2.768 1.964 1.496) 3.709 3.058 ( -0.567 1.119 2.720) 2.995 3.078 ( 0.789 -2.579 1.875) 3.285 3.104 ( 1.559 -2.835 3.663) 4.887 3.175 ( -3.449 4.792 3.848) 7.048 3.269 ( 2.892 -0.504 2.820) 4.071 3.298 ( 1.161 2.012 8.601) 8.909 3.323 ( 0.092 -1.971 4.469) 4.885 3.344 ( 2.079 0.837 3.681) 4.310 3.403 ( 3.228 4.171 -0.212) 5.278 3.435 ( 1.418 -2.335 -0.027) 2.732 3.499 ( 1.637 -5.145 1.996) 5.756 3.576 ( -2.671 4.520 0.293) 5.258 3.640 ( -2.623 -2.362 -3.656) 5.082 3.678 ( -0.194 -0.089 0.400) 0.454 3.734 ( -2.474 -4.068 -1.779) 5.083 3.920 ( -7.629 1.702 -3.511) 8.569 3.979 ( -5.628 -3.396 -2.752) 7.126 4.080 ( -7.822 2.399 2.278) 8.493 4.117 ( -6.454 -1.024 1.909) 6.808 4.188 ( -1.871 2.693 2.773) 4.294 4.223 ( -2.890 2.400 -0.693) 3.819 4.255 ( -2.939 0.298 -0.502) 2.996 4.291 ( -4.526 -0.316 -1.169) 4.685 4.335 ( -1.302 2.169 1.058) 2.742 4.376 ( -2.836 -0.881 1.235) 3.216 4.408 ( -4.212 0.840 1.799) 4.657 4.448 ( -2.353 -2.011 -0.196) 3.102 4.545 ( 2.273 4.872 -2.151) 5.791 4.640 ( 0.973 -3.777 0.679) 3.959 4.740 ( -0.438 2.546 1.818) 3.159 4.780 ( 1.635 0.389 4.190) 4.514 4.821 ( 1.980 1.517 3.716) 4.476 4.871 ( 2.026 -0.386 1.134) 2.354 4.915 ( -0.104 2.799 -1.827) 3.344 4.962 ( 0.524 -1.327 -1.529) 2.091 4.980 ( -1.977 2.470 0.125) 3.166 5.012 ( 0.064 3.704 4.642) 5.939 5.066 ( 1.551 -1.042 -0.928) 2.086 5.081 ( 0.841 0.388 3.030) 3.168 5.109 ( -1.169 1.362 0.685) 1.921 5.137 ( 1.128 -3.682 4.569) 5.975 5.153 ( -0.526 0.554 0.667) 1.014 5.212 ( 0.024 -1.569 -0.126) 1.575 5.296 ( 0.057 1.635 -1.098) 1.971 5.343 ( -2.324 -2.724 -2.294) 4.252 5.407 ( 2.499 4.224 -0.239) 4.914 5.474 ( 3.041 -1.286 -1.009) 3.452 5.496 ( 0.067 1.656 -0.549) 1.746 5.558 ( -0.484 -1.061 -3.391) 3.586 5.691 ( 0.159 1.788 4.292) 4.652 5.773 ( -2.907 -5.474 1.285) 6.329 5.793 ( -2.510 2.181 1.258) 3.555 5.832 ( -1.328 -0.798 2.383) 2.842 6.000 ( 5.479 3.260 -5.363) 8.331 6.063 ( 2.047 0.893 -6.737) 7.098 6.072 ( 2.571 0.358 -7.556) 7.990 6.144 ( 6.223 -4.825 -4.073) 8.865 6.231 ( 1.189 1.000 -2.368) 2.832 6.279 ( 3.213 -1.844 -4.302) 5.677 6.351 ( 4.930 5.775 2.094) 7.877 6.378 ( -0.591 -1.035 -1.337) 1.791 6.421 ( -0.295 -3.360 -2.807) 4.388 6.494 ( 0.846 -5.781 -0.236) 5.847 6.644 ( -2.774 -2.992 3.601) 5.442 6.683 ( -3.079 -4.939 2.456) 6.317 6.823 ( 1.835 -0.417 -1.488) 2.399 6.842 ( 0.841 -2.357 -0.788) 2.623 6.914 ( 0.491 3.367 -1.135) 3.587 7.025 ( 0.354 -6.257 -2.475) 6.738 7.068 ( -5.384 0.469 -2.055) 5.782 7.090 ( -7.727 -2.131 -3.734) 8.843 7.183 ( -4.515 0.978 -1.819) 4.965 7.221 ( -2.166 -2.435 0.624) 3.318 7.289 ( 1.197 5.134 -5.549) 7.654 7.365 ( 0.493 -2.482 -6.427) 6.907 7.491 ( -0.643 1.517 -7.136) 7.323 7.508 ( 0.621 0.163 -2.857) 2.929 7.569 ( 1.256 1.629 1.850) 2.766 7.606 ( 0.887 -1.047 -5.799) 5.959 7.753 ( 3.226 3.462 -7.460) 8.834 7.806 ( 2.721 -0.905 -7.773) 8.285 7.951 ( 6.744 1.647 -1.480) 7.098 7.984 ( 6.694 -1.323 -1.987) 7.107 8.102 ( 1.363 1.550 3.646) 4.190 8.133 ( 3.087 -0.717 5.018) 5.935 8.327 ( 1.197 4.884 -1.322) 5.200 8.408 ( -0.935 -2.641 -2.661) 3.863 8.527 ( 0.179 1.708 11.290) 11.420 8.548 ( 0.632 -0.270 12.828) 12.846 8.809 ( -3.930 3.105 2.618) 5.652 8.866 ( -4.471 -2.441 1.628) 5.348 8.957 ( -1.773 2.332 -9.145) 9.603 8.985 ( -3.965 -1.009 -6.465) 7.651 9.057 ( -4.166 1.556 -2.533) 5.118 9.105 ( -2.000 -1.997 -6.723) 7.293 9.408 ( -0.032 0.640 5.354) 5.392 9.439 ( 1.366 -2.213 6.207) 6.729 9.499 ( 0.222 2.317 6.250) 6.669 9.545 ( -0.998 -2.028 6.036) 6.445 9.875 ( 1.947 0.474 -0.122) 2.008 9.899 ( 1.051 -1.607 -0.495) 1.983 9.964 ( 3.357 4.720 5.754) 8.164 9.988 ( 0.155 3.711 -5.281) 6.457 10.069 ( 0.034 -5.269 3.917) 6.566 10.074 ( -0.940 -4.496 -5.610) 7.251 10.220 ( -1.483 4.591 -2.352) 5.368 10.299 ( -1.561 -3.097 -2.048) 4.028 10.506 ( 0.363 0.776 4.536) 4.617 10.564 ( -0.179 -4.683 3.454) 5.822 10.846 ( 1.859 0.856 -0.584) 2.128 10.858 ( 1.609 0.481 4.040) 4.375 10.930 ( 0.133 0.342 3.569) 3.588 10.954 ( 0.083 -1.925 4.752) 5.128 11.028 ( 0.520 1.668 5.796) 6.053 11.050 ( 0.799 -1.044 3.829) 4.048 11.121 ( 0.011 1.889 1.504) 2.415 11.170 ( 1.558 -3.169 3.212) 4.773 11.213 ( 0.836 0.891 0.637) 1.378 11.231 ( 1.257 -0.855 2.005) 2.516 11.438 ( -1.616 1.259 -2.017) 2.875 11.448 ( -1.837 0.481 -2.268) 2.958 11.681 ( 0.981 2.137 1.207) 2.643 11.731 ( -0.194 -2.668 0.195) 2.683 11.892 ( 0.080 2.313 -4.874) 5.396 11.917 ( 0.191 -0.052 -3.232) 3.238 12.201 ( 1.110 0.004 -11.518) 11.571 12.208 ( 1.201 -0.849 -13.667) 13.746 12.347 ( -0.996 1.393 -6.575) 6.794 12.386 ( -2.244 -2.494 -8.570) 9.203 12.545 ( -0.116 2.885 2.493) 3.815 12.580 ( 0.485 -0.271 2.118) 2.190 12.611 ( 2.416 2.604 -1.552) 3.876 12.664 ( 3.477 -2.286 -5.806) 7.143 12.956 ( 0.396 0.178 5.746) 5.762 12.959 ( -0.039 -0.016 5.313) 5.313 13.094 ( -2.937 6.215 -3.760) 7.836 13.191 ( -3.592 -3.414 -5.056) 7.079 13.577 ( 0.178 1.243 3.986) 4.179 13.606 ( 0.419 -1.376 3.729) 3.997 14.528 ( 2.504 4.354 -3.184) 5.947 14.611 ( 0.947 -3.687 -5.102) 6.365 15.920 ( 1.436 2.176 -2.286) 3.467 15.987 ( 0.371 -4.201 -3.225) 5.309 16.148 ( 0.259 1.603 6.447) 6.648 16.183 ( 0.516 -1.587 6.512) 6.722 16.833 ( -0.613 1.300 7.154) 7.297 16.859 ( -0.259 -1.110 7.648) 7.733 17.631 ( 0.848 0.798 12.894) 12.946 17.648 ( 0.306 -0.045 9.303) 9.308 17.653 ( 0.474 -0.112 8.672) 8.686 17.680 ( 1.200 -2.290 14.183) 14.417 18.050 ( 3.661 3.011 -0.351) 4.754 18.126 ( 2.234 -4.565 -1.210) 5.225 18.284 ( 0.144 2.120 -2.553) 3.321 18.300 ( 1.505 0.385 -1.658) 2.272 18.419 ( -0.526 2.803 -2.039) 3.506 18.448 ( -0.726 0.281 -5.382) 5.438 18.517 ( -3.515 5.642 0.948) 6.715 18.584 ( -1.512 -0.959 4.884) 5.202 18.603 ( -3.067 -1.515 3.757) 5.081 18.634 ( -2.463 -6.209 -0.454) 6.695 18.855 ( 3.388 5.036 3.988) 7.263 18.979 ( 2.561 -6.321 0.171) 6.822 19.092 ( -1.496 0.099 1.357) 2.022 19.102 ( -0.442 -0.717 2.272) 2.423 19.403 ( -5.888 3.710 -0.993) 7.030 19.461 ( -7.559 -2.178 -5.483) 9.589 19.725 ( 0.989 7.043 -7.873) 10.610 19.874 ( 3.068 -7.144 -7.904) 11.087 20.062 ( -0.649 6.434 -8.933) 11.028 20.187 ( 1.831 -5.513 -12.692) 13.958 ======================= Grid point 37 (18/27) ======================= q-point: ( 0.40 0.40 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 1.783 -0.117 3.088) 3.568 1.088 ( -3.427 -5.250 2.226) 6.653 1.281 ( 3.368 2.334 6.754) 7.900 1.322 ( -0.083 -2.277 5.133) 5.616 1.443 ( -2.329 12.921 1.171) 13.181 1.451 ( 0.614 12.366 -0.940) 12.417 1.622 ( 2.224 0.273 1.660) 2.788 1.679 ( 0.084 -5.115 -2.978) 5.920 1.842 ( -3.085 2.216 11.801) 12.397 1.859 ( -0.322 -0.732 9.259) 9.294 1.927 ( 0.505 0.820 -2.541) 2.717 1.959 ( -1.487 0.369 -4.040) 4.320 1.977 ( 3.537 -1.354 1.660) 4.136 2.010 ( -0.073 -1.985 -1.962) 2.792 2.022 ( 1.531 -4.737 4.831) 6.938 2.067 ( -0.831 -5.477 3.149) 6.372 2.187 ( 2.963 1.357 1.176) 3.465 2.243 ( 0.885 -2.488 3.317) 4.240 2.252 ( 0.645 -0.161 2.055) 2.160 2.262 ( -2.752 -1.234 0.379) 3.040 2.321 ( -5.465 -0.555 -0.959) 5.576 2.356 ( -5.295 -4.480 0.109) 6.937 2.424 ( 1.142 0.955 5.540) 5.737 2.453 ( -1.475 -2.227 3.797) 4.642 2.600 ( 4.657 1.479 -1.449) 5.097 2.610 ( 2.802 0.716 1.675) 3.342 2.676 ( 4.399 2.780 1.124) 5.324 2.709 ( 0.187 -2.275 -1.499) 2.731 2.729 ( 8.899 2.525 3.332) 9.833 2.842 ( 9.551 -5.508 1.789) 11.170 2.989 ( -7.789 1.633 0.973) 8.018 3.003 ( -5.003 -0.776 -0.053) 5.063 3.029 ( 1.103 3.514 2.917) 4.698 3.040 ( 0.126 1.371 5.170) 5.350 3.134 ( 5.117 6.199 -0.418) 8.049 3.174 ( 3.758 2.438 3.076) 5.434 3.203 ( 5.816 0.092 1.042) 5.910 3.280 ( 0.001 -3.643 -1.963) 4.138 3.303 ( -1.120 -0.286 8.079) 8.161 3.308 ( -1.086 0.720 6.350) 6.482 3.389 ( 2.300 -1.904 -1.264) 3.242 3.466 ( 1.921 1.545 -0.345) 2.489 3.466 ( -3.807 -4.382 -3.327) 6.690 3.515 ( 1.133 1.720 -2.418) 3.177 3.547 ( 1.529 -2.767 -4.005) 5.102 3.575 ( 1.542 -3.001 -0.494) 3.410 3.686 ( -6.975 2.405 -1.818) 7.598 3.713 ( -1.655 1.846 0.041) 2.479 3.744 ( 1.105 -0.915 0.626) 1.565 3.795 ( -11.135 -4.357 -4.727) 12.857 3.910 ( -4.679 2.225 1.677) 5.446 3.961 ( -7.088 -2.562 0.804) 7.580 4.135 ( -1.530 1.242 1.164) 2.289 4.155 ( -3.268 -0.297 1.440) 3.584 4.237 ( 1.193 3.789 -1.207) 4.151 4.261 ( -0.749 1.058 -1.255) 1.804 4.294 ( -0.982 4.638 0.292) 4.750 4.320 ( -2.544 2.410 -0.670) 3.568 4.369 ( 0.614 -2.709 2.783) 3.932 4.404 ( -2.268 -3.423 2.833) 4.988 4.612 ( 3.528 3.812 0.466) 5.215 4.664 ( -0.561 1.963 4.408) 4.857 4.728 ( 1.302 -1.639 0.307) 2.116 4.779 ( -1.961 -3.557 3.996) 5.698 4.870 ( 2.293 2.422 4.038) 5.238 4.896 ( -0.085 -0.103 2.263) 2.267 4.933 ( 2.113 5.642 0.818) 6.079 4.963 ( 0.285 3.139 -0.139) 3.155 4.990 ( 1.203 2.839 -3.623) 4.758 5.016 ( -0.446 2.834 -2.130) 3.573 5.064 ( -1.186 0.302 2.609) 2.882 5.079 ( -1.521 1.340 2.221) 3.007 5.102 ( 1.719 -2.547 1.559) 3.446 5.132 ( -0.867 -3.838 0.852) 4.026 5.159 ( 0.960 -0.085 5.494) 5.578 5.194 ( -2.006 -2.937 2.202) 4.184 5.296 ( -0.190 -0.360 2.414) 2.448 5.308 ( -0.898 -0.898 1.264) 1.791 5.468 ( 3.308 4.904 -2.068) 6.266 5.492 ( 0.834 3.651 -3.789) 5.327 5.540 ( 2.116 -2.144 -1.223) 3.251 5.559 ( 0.044 -1.423 -1.890) 2.366 5.662 ( -3.653 -0.831 2.992) 4.795 5.667 ( -3.650 -1.414 2.400) 4.591 5.784 ( 0.846 -0.331 0.734) 1.168 5.812 ( -1.121 -2.516 0.985) 2.926 6.110 ( 2.545 2.401 -6.438) 7.327 6.118 ( 2.959 1.137 -6.545) 7.273 6.124 ( 3.175 2.124 -8.701) 9.503 6.182 ( -1.166 -1.973 -5.647) 6.094 6.306 ( 2.500 0.666 -3.190) 4.108 6.338 ( -0.857 0.637 -3.432) 3.595 6.371 ( 3.648 -2.869 -4.752) 6.642 6.413 ( 0.052 -4.236 -4.941) 6.509 6.450 ( 3.512 0.783 1.889) 4.064 6.491 ( -1.190 -1.835 0.870) 2.354 6.608 ( -0.818 -5.479 4.122) 6.905 6.623 ( -2.160 -5.586 3.560) 6.967 6.847 ( 0.618 -0.849 -1.342) 1.704 6.857 ( 0.419 -1.923 -0.989) 2.202 6.894 ( -1.879 0.616 -1.268) 2.349 6.926 ( -5.636 -2.071 -2.668) 6.571 7.003 ( 0.282 -0.823 -3.525) 3.631 7.027 ( -1.210 -2.811 -3.222) 4.444 7.155 ( 0.924 0.211 1.874) 2.100 7.188 ( -1.754 -2.669 1.816) 3.674 7.327 ( 2.152 3.447 -5.688) 6.991 7.362 ( -1.024 0.377 -5.917) 6.017 7.475 ( -0.194 -0.323 -4.294) 4.311 7.490 ( -1.407 -1.239 -3.571) 4.033 7.594 ( 1.287 1.396 1.399) 2.358 7.613 ( -0.369 -0.153 -0.432) 0.588 7.835 ( 3.585 3.377 -9.384) 10.598 7.861 ( 1.268 1.061 -8.733) 8.888 8.063 ( 4.265 1.017 -2.798) 5.201 8.077 ( 2.446 -0.271 -2.787) 3.718 8.145 ( 1.555 2.488 3.191) 4.335 8.176 ( -0.412 -0.085 3.147) 3.175 8.340 ( 0.891 4.358 -2.929) 5.326 8.377 ( -1.965 0.697 -3.011) 3.662 8.546 ( 1.600 1.215 11.068) 11.248 8.564 ( 0.394 -0.465 11.710) 11.726 8.741 ( -1.513 1.906 1.833) 3.047 8.771 ( -3.923 -0.884 1.856) 4.429 8.924 ( -1.013 1.218 -5.468) 5.693 8.943 ( -1.027 1.863 -8.318) 8.586 8.979 ( -1.129 -0.784 -4.836) 5.027 9.032 ( -4.285 -3.235 -8.373) 9.946 9.441 ( 2.759 1.760 8.459) 9.070 9.471 ( 0.838 -0.688 9.634) 9.695 9.500 ( -0.103 0.330 6.163) 6.172 9.514 ( -1.836 -0.903 6.442) 6.759 9.915 ( 1.480 0.431 -1.434) 2.105 9.920 ( 0.834 0.181 -1.178) 1.455 9.989 ( 0.614 0.086 -3.615) 3.668 10.017 ( -0.424 -0.989 0.170) 1.089 10.045 ( 0.356 -0.946 -2.063) 2.297 10.067 ( -0.799 -2.249 3.858) 4.537 10.214 ( 1.354 1.237 -2.404) 3.023 10.259 ( -2.448 -3.235 -1.747) 4.417 10.525 ( 1.399 0.080 3.644) 3.904 10.552 ( -1.020 -2.464 3.066) 4.063 10.894 ( 2.085 1.632 3.764) 4.602 10.900 ( 2.594 0.695 1.387) 3.023 10.927 ( -0.990 1.295 4.943) 5.205 10.944 ( -1.311 -0.614 3.120) 3.439 11.053 ( 1.857 1.000 4.329) 4.816 11.064 ( 0.586 -0.441 3.358) 3.437 11.111 ( -0.533 1.085 3.909) 4.092 11.137 ( -2.777 -1.054 4.810) 5.653 11.263 ( 3.140 0.955 -0.816) 3.382 11.291 ( 2.518 -1.779 0.010) 3.083 11.382 ( -2.222 1.183 -1.719) 3.048 11.407 ( -2.609 -1.221 -1.696) 3.343 11.706 ( 1.273 0.398 0.923) 1.622 11.725 ( -0.493 -1.364 0.412) 1.508 11.896 ( 0.405 1.458 -5.262) 5.476 11.910 ( -0.766 0.030 -4.758) 4.820 12.227 ( 1.177 0.574 -11.850) 11.922 12.232 ( 0.778 0.080 -12.848) 12.872 12.330 ( -0.432 -0.459 -6.008) 6.041 12.342 ( -1.679 -1.715 -6.566) 6.991 12.545 ( 0.272 1.940 3.209) 3.759 12.560 ( -1.208 0.389 3.704) 3.915 12.692 ( 3.661 2.742 -5.418) 7.091 12.721 ( 1.145 -0.098 -6.374) 6.477 12.959 ( 0.121 1.183 5.145) 5.281 12.965 ( -0.009 1.104 5.703) 5.809 13.054 ( 0.204 2.649 -2.948) 3.969 13.107 ( -4.105 -2.012 -3.511) 5.765 13.589 ( 0.859 -0.241 4.399) 4.488 13.604 ( -0.534 -1.652 4.198) 4.543 14.584 ( 2.500 2.162 -5.270) 6.220 14.617 ( -0.621 -1.032 -6.159) 6.276 15.955 ( 1.765 -0.914 -1.964) 2.794 15.983 ( -0.877 -3.470 -2.270) 4.239 16.164 ( 1.182 1.501 6.528) 6.802 16.184 ( -0.535 -0.320 6.823) 6.851 16.830 ( 0.400 -0.055 7.061) 7.073 16.845 ( -0.924 -1.434 7.372) 7.567 17.649 ( 0.602 0.707 10.074) 10.117 17.654 ( 0.108 0.407 8.781) 8.792 17.672 ( 1.290 0.683 13.454) 13.533 17.691 ( -0.298 -0.733 15.606) 15.626 18.137 ( 3.964 1.308 0.334) 4.188 18.166 ( 1.042 -1.414 0.081) 1.758 18.294 ( 1.106 3.440 -2.271) 4.268 18.324 ( -0.268 0.518 -2.425) 2.495 18.406 ( -0.580 2.690 -1.636) 3.201 18.418 ( -2.330 3.893 -2.283) 5.079 18.465 ( 0.357 0.043 -0.281) 0.456 18.519 ( -3.619 -2.991 0.608) 4.734 18.571 ( -0.233 -3.023 2.718) 4.072 18.591 ( -1.646 -4.549 1.630) 5.105 18.925 ( 3.135 5.353 -0.828) 6.258 18.988 ( -2.821 2.214 -6.351) 7.293 19.071 ( 1.063 -3.290 3.283) 4.768 19.090 ( -0.678 -2.537 0.707) 2.719 19.346 ( -0.173 2.030 4.964) 5.365 19.370 ( -2.257 -0.317 2.774) 3.590 19.734 ( 1.495 2.508 -8.651) 9.130 19.812 ( -5.589 -4.589 -7.170) 10.184 20.130 ( 4.652 2.737 -13.240) 14.298 20.195 ( -1.408 -3.450 -14.020) 14.506 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 0.000 0.000 7.892) 7.892 0.952 ( 0.000 0.000 19.830) 19.830 1.048 ( 0.000 0.000 -4.796) 4.796 1.122 ( 0.000 0.000 15.245) 15.245 1.397 ( 0.000 0.000 -15.790) 15.790 1.554 ( 0.000 0.000 -17.686) 17.686 1.773 ( 0.000 0.000 7.135) 7.135 1.778 ( 0.000 0.000 4.278) 4.278 1.805 ( 0.000 0.000 3.797) 3.797 1.822 ( 0.000 0.000 -1.752) 1.752 1.886 ( 0.000 0.000 25.588) 25.588 2.054 ( 0.000 0.000 0.350) 0.350 2.066 ( 0.000 0.000 1.768) 1.768 2.085 ( 0.000 0.000 3.638) 3.638 2.124 ( 0.000 0.000 -3.472) 3.472 2.132 ( 0.000 0.000 1.150) 1.150 2.156 ( 0.000 0.000 -1.454) 1.454 2.159 ( 0.000 0.000 5.236) 5.236 2.217 ( 0.000 0.000 -0.471) 0.471 2.218 ( 0.000 0.000 -8.637) 8.637 2.259 ( 0.000 0.000 -4.498) 4.498 2.438 ( 0.000 0.000 -3.189) 3.189 2.462 ( 0.000 0.000 3.219) 3.219 2.519 ( 0.000 0.000 -1.827) 1.827 2.535 ( 0.000 0.000 6.267) 6.267 2.618 ( 0.000 0.000 0.270) 0.270 2.648 ( 0.000 0.000 -13.617) 13.617 2.654 ( 0.000 0.000 -3.496) 3.496 2.699 ( 0.000 0.000 3.327) 3.327 2.848 ( 0.000 0.000 -10.192) 10.192 2.897 ( 0.000 0.000 7.913) 7.913 2.953 ( 0.000 0.000 3.363) 3.363 3.001 ( 0.000 0.000 -0.858) 0.858 3.086 ( 0.000 0.000 -7.340) 7.340 3.203 ( 0.000 0.000 5.532) 5.532 3.222 ( 0.000 0.000 3.457) 3.457 3.245 ( 0.000 0.000 3.751) 3.751 3.356 ( 0.000 0.000 -4.941) 4.941 3.412 ( 0.000 0.000 4.055) 4.055 3.421 ( 0.000 0.000 1.308) 1.308 3.441 ( 0.000 0.000 6.358) 6.358 3.499 ( 0.000 0.000 6.853) 6.853 3.549 ( 0.000 0.000 2.721) 2.721 3.554 ( 0.000 0.000 3.337) 3.337 3.567 ( 0.000 0.000 14.276) 14.276 3.573 ( 0.000 0.000 17.110) 17.110 3.626 ( 0.000 0.000 -8.844) 8.844 3.698 ( 0.000 0.000 -9.418) 9.418 3.987 ( 0.000 0.000 -11.686) 11.686 4.028 ( 0.000 0.000 -10.051) 10.051 4.099 ( 0.000 0.000 -0.102) 0.102 4.111 ( 0.000 0.000 -0.760) 0.760 4.239 ( 0.000 0.000 11.476) 11.476 4.241 ( 0.000 0.000 1.272) 1.272 4.250 ( 0.000 0.000 -0.379) 0.379 4.282 ( 0.000 0.000 8.294) 8.294 4.368 ( 0.000 0.000 1.382) 1.382 4.380 ( 0.000 0.000 -0.757) 0.757 4.439 ( 0.000 0.000 -6.365) 6.365 4.506 ( 0.000 0.000 -11.903) 11.903 4.579 ( 0.000 0.000 8.041) 8.041 4.640 ( 0.000 0.000 2.745) 2.745 4.753 ( 0.000 0.000 2.279) 2.279 4.778 ( 0.000 0.000 8.485) 8.485 4.796 ( 0.000 0.000 -4.278) 4.278 4.824 ( 0.000 0.000 -0.309) 0.309 4.836 ( 0.000 0.000 -0.564) 0.564 4.861 ( 0.000 0.000 -3.697) 3.697 4.869 ( 0.000 0.000 -1.115) 1.115 4.953 ( 0.000 0.000 -7.149) 7.149 5.074 ( 0.000 0.000 1.862) 1.862 5.083 ( 0.000 0.000 -1.452) 1.452 5.101 ( 0.000 0.000 -2.037) 2.037 5.125 ( 0.000 0.000 -2.164) 2.164 5.190 ( 0.000 0.000 3.211) 3.211 5.245 ( 0.000 0.000 7.925) 7.925 5.246 ( 0.000 0.000 8.165) 8.165 5.314 ( 0.000 0.000 -7.772) 7.772 5.407 ( 0.000 0.000 3.431) 3.431 5.417 ( 0.000 0.000 2.274) 2.274 5.479 ( 0.000 0.000 -6.632) 6.632 5.494 ( 0.000 0.000 -9.327) 9.327 5.683 ( 0.000 0.000 8.247) 8.247 5.830 ( 0.000 0.000 4.515) 4.515 5.912 ( 0.000 0.000 8.522) 8.522 5.942 ( 0.000 0.000 -11.474) 11.474 5.945 ( 0.000 0.000 1.754) 1.754 5.960 ( 0.000 0.000 -4.172) 4.172 5.997 ( 0.000 0.000 -2.128) 2.128 6.104 ( 0.000 0.000 -8.741) 8.741 6.189 ( 0.000 0.000 6.853) 6.853 6.368 ( 0.000 0.000 2.559) 2.559 6.379 ( 0.000 0.000 -10.803) 10.803 6.453 ( 0.000 0.000 -3.426) 3.426 6.471 ( 0.000 0.000 1.312) 1.312 6.509 ( 0.000 0.000 -2.311) 2.311 6.682 ( 0.000 0.000 3.732) 3.732 6.790 ( 0.000 0.000 -5.995) 5.995 6.814 ( 0.000 0.000 5.180) 5.180 6.941 ( 0.000 0.000 -6.109) 6.109 7.059 ( 0.000 0.000 5.406) 5.406 7.108 ( 0.000 0.000 5.937) 5.937 7.144 ( 0.000 0.000 -4.729) 4.729 7.165 ( 0.000 0.000 -1.730) 1.730 7.177 ( 0.000 0.000 -3.007) 3.007 7.181 ( 0.000 0.000 4.462) 4.462 7.252 ( 0.000 0.000 -2.030) 2.030 7.276 ( 0.000 0.000 -3.835) 3.835 7.297 ( 0.000 0.000 -5.956) 5.956 7.338 ( 0.000 0.000 1.593) 1.593 7.341 ( 0.000 0.000 -7.667) 7.667 7.361 ( 0.000 0.000 -5.925) 5.925 7.659 ( 0.000 0.000 1.903) 1.903 7.751 ( 0.000 0.000 -6.300) 6.300 7.914 ( 0.000 0.000 7.358) 7.358 7.954 ( 0.000 0.000 4.558) 4.558 8.066 ( 0.000 0.000 1.019) 1.019 8.089 ( 0.000 0.000 -1.114) 1.114 8.326 ( 0.000 0.000 5.974) 5.974 8.448 ( 0.000 0.000 -5.300) 5.300 8.562 ( 0.000 0.000 2.535) 2.535 8.611 ( 0.000 0.000 -4.624) 4.624 8.756 ( 0.000 0.000 5.953) 5.953 8.855 ( 0.000 0.000 -5.478) 5.478 8.891 ( 0.000 0.000 4.975) 4.975 8.978 ( 0.000 0.000 -2.597) 2.597 9.119 ( 0.000 0.000 0.327) 0.327 9.146 ( 0.000 0.000 -1.847) 1.847 9.536 ( 0.000 0.000 5.188) 5.188 9.599 ( 0.000 0.000 -0.668) 0.668 9.669 ( 0.000 0.000 4.008) 4.008 9.679 ( 0.000 0.000 5.165) 5.165 9.804 ( 0.000 0.000 1.284) 1.284 9.806 ( 0.000 0.000 2.475) 2.475 9.895 ( 0.000 0.000 -2.264) 2.264 9.925 ( 0.000 0.000 0.503) 0.503 9.959 ( 0.000 0.000 -8.542) 8.542 9.986 ( 0.000 0.000 -2.900) 2.900 10.299 ( 0.000 0.000 1.232) 1.232 10.309 ( 0.000 0.000 1.319) 1.319 10.717 ( 0.000 0.000 4.013) 4.013 10.777 ( 0.000 0.000 -1.572) 1.572 10.895 ( 0.000 0.000 4.918) 4.918 10.933 ( 0.000 0.000 -0.099) 0.099 10.972 ( 0.000 0.000 -1.469) 1.469 10.983 ( 0.000 0.000 -2.852) 2.852 11.008 ( 0.000 0.000 9.420) 9.420 11.112 ( 0.000 0.000 1.845) 1.845 11.134 ( 0.000 0.000 0.801) 0.801 11.176 ( 0.000 0.000 -4.392) 4.392 11.317 ( 0.000 0.000 0.895) 0.895 11.327 ( 0.000 0.000 -0.362) 0.362 11.501 ( 0.000 0.000 7.188) 7.188 11.529 ( 0.000 0.000 8.198) 8.198 11.645 ( 0.000 0.000 4.359) 4.359 11.782 ( 0.000 0.000 -0.176) 0.176 11.790 ( 0.000 0.000 -4.505) 4.505 11.844 ( 0.000 0.000 -1.306) 1.306 11.912 ( 0.000 0.000 -7.987) 7.987 11.921 ( 0.000 0.000 -11.750) 11.750 12.194 ( 0.000 0.000 -4.466) 4.466 12.248 ( 0.000 0.000 -10.965) 10.965 12.514 ( 0.000 0.000 2.974) 2.974 12.517 ( 0.000 0.000 0.315) 0.315 12.554 ( 0.000 0.000 -3.596) 3.596 12.569 ( 0.000 0.000 -1.796) 1.796 12.948 ( 0.000 0.000 7.857) 7.857 13.045 ( 0.000 0.000 3.552) 3.552 13.087 ( 0.000 0.000 -0.318) 0.318 13.127 ( 0.000 0.000 -8.467) 8.467 13.611 ( 0.000 0.000 2.693) 2.693 13.633 ( 0.000 0.000 0.794) 0.794 14.412 ( 0.000 0.000 3.323) 3.323 14.528 ( 0.000 0.000 -7.389) 7.389 15.825 ( 0.000 0.000 1.672) 1.672 15.887 ( 0.000 0.000 -3.905) 3.905 16.320 ( 0.000 0.000 5.497) 5.497 16.345 ( 0.000 0.000 3.294) 3.294 16.920 ( 0.000 0.000 4.018) 4.018 16.942 ( 0.000 0.000 2.172) 2.172 17.852 ( 0.000 0.000 8.170) 8.170 17.855 ( 0.000 0.000 7.669) 7.669 18.002 ( 0.000 0.000 2.193) 2.193 18.030 ( 0.000 0.000 16.273) 16.273 18.061 ( 0.000 0.000 -3.581) 3.581 18.212 ( 0.000 0.000 4.101) 4.101 18.229 ( 0.000 0.000 3.066) 3.066 18.274 ( 0.000 0.000 -6.371) 6.371 18.336 ( 0.000 0.000 -1.438) 1.438 18.339 ( 0.000 0.000 -1.978) 1.978 18.364 ( 0.000 0.000 -3.806) 3.806 18.403 ( 0.000 0.000 -8.692) 8.692 18.714 ( 0.000 0.000 2.376) 2.376 18.798 ( 0.000 0.000 9.130) 9.130 18.807 ( 0.000 0.000 -6.709) 6.709 18.995 ( 0.000 0.000 -9.175) 9.175 19.205 ( 0.000 0.000 3.927) 3.927 19.317 ( 0.000 0.000 4.768) 4.768 19.345 ( 0.000 0.000 1.985) 1.985 19.348 ( 0.000 0.000 -9.287) 9.287 19.541 ( 0.000 0.000 -4.809) 4.809 19.564 ( 0.000 0.000 -7.013) 7.013 19.918 ( 0.000 0.000 5.556) 5.556 20.044 ( 0.000 0.000 -6.026) 6.026 ======================= Grid point 51 (20/27) ======================= q-point: ( 0.20 0.00 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 7.274 0.000 8.301) 11.037 1.054 ( 6.001 0.000 5.757) 8.316 1.135 ( 7.392 0.000 5.091) 8.976 1.159 ( 2.619 0.000 10.095) 10.430 1.409 ( 0.258 0.000 -10.352) 10.355 1.489 ( -5.878 0.000 -10.289) 11.850 1.664 ( -6.961 0.000 3.216) 7.668 1.696 ( -6.256 0.000 1.196) 6.369 1.815 ( 3.114 0.000 1.542) 3.475 1.880 ( 2.990 0.000 -2.458) 3.871 2.004 ( 6.612 0.000 16.413) 17.695 2.010 ( -1.290 0.000 3.632) 3.854 2.057 ( 2.127 0.000 1.180) 2.432 2.097 ( -2.130 0.000 -2.673) 3.418 2.118 ( -2.671 0.000 3.771) 4.621 2.138 ( 4.744 0.000 0.935) 4.835 2.206 ( 2.161 0.000 0.279) 2.179 2.215 ( 4.057 0.000 0.717) 4.120 2.230 ( 1.179 0.000 1.706) 2.074 2.248 ( 4.020 0.000 -3.337) 5.225 2.306 ( 4.749 0.000 -3.408) 5.845 2.460 ( 1.143 0.000 -1.251) 1.694 2.482 ( 2.926 0.000 3.900) 4.876 2.502 ( -3.878 0.000 5.100) 6.407 2.533 ( 1.156 0.000 -0.212) 1.175 2.580 ( -2.459 0.000 -2.521) 3.522 2.663 ( 2.849 0.000 -0.238) 2.859 2.683 ( 0.721 0.000 -10.874) 10.898 2.725 ( 0.739 0.000 -0.874) 1.145 2.847 ( 1.993 0.000 -7.456) 7.717 2.917 ( 1.199 0.000 5.881) 6.002 2.990 ( 0.800 0.000 0.270) 0.844 3.030 ( 3.773 0.000 0.792) 3.855 3.084 ( 2.976 0.000 -5.361) 6.131 3.163 ( -2.715 0.000 6.333) 6.891 3.218 ( -2.221 0.000 3.164) 3.866 3.268 ( 1.765 0.000 3.541) 3.957 3.316 ( -4.604 0.000 1.074) 4.727 3.372 ( 0.236 0.000 0.993) 1.021 3.443 ( 0.400 0.000 0.968) 1.048 3.468 ( -4.178 0.000 3.739) 5.607 3.495 ( 1.303 0.000 5.383) 5.538 3.498 ( -1.160 0.000 6.489) 6.592 3.577 ( 2.378 0.000 0.429) 2.417 3.589 ( -2.286 0.000 -2.913) 3.702 3.612 ( 4.634 0.000 13.737) 14.498 3.625 ( 2.979 0.000 6.697) 7.329 3.649 ( -4.266 0.000 -9.094) 10.045 3.850 ( -11.316 0.000 -4.013) 12.007 3.977 ( -6.162 0.000 -8.421) 10.435 4.037 ( -4.255 0.000 1.662) 4.568 4.089 ( -11.153 0.000 -0.265) 11.157 4.100 ( -7.396 0.000 -4.339) 8.575 4.125 ( -2.986 0.000 -2.694) 4.022 4.263 ( 0.620 0.000 7.882) 7.906 4.342 ( 0.806 0.000 3.324) 3.421 4.354 ( -1.990 0.000 2.135) 2.919 4.396 ( -6.874 0.000 0.472) 6.890 4.439 ( -0.430 0.000 -2.308) 2.348 4.440 ( 7.285 0.000 -0.782) 7.327 4.547 ( -1.336 0.000 8.259) 8.366 4.661 ( 1.835 0.000 -5.578) 5.872 4.724 ( -3.182 0.000 -0.700) 3.259 4.743 ( -2.270 0.000 -2.509) 3.383 4.794 ( 2.948 0.000 3.077) 4.262 4.835 ( 1.317 0.000 0.609) 1.451 4.843 ( -1.261 0.000 -0.869) 1.531 4.851 ( -5.598 0.000 -1.554) 5.810 4.893 ( 3.443 0.000 1.127) 3.623 5.014 ( 3.762 0.000 -6.717) 7.699 5.099 ( -2.915 0.000 0.552) 2.967 5.104 ( -1.855 0.000 2.265) 2.927 5.109 ( 1.869 0.000 -1.156) 2.197 5.138 ( -0.298 0.000 1.368) 1.400 5.154 ( 3.377 0.000 5.578) 6.521 5.242 ( 0.769 0.000 3.983) 4.057 5.266 ( 2.628 0.000 2.974) 3.969 5.332 ( -0.564 0.000 -2.467) 2.530 5.340 ( 1.967 0.000 -5.556) 5.894 5.369 ( -2.659 0.000 -4.170) 4.945 5.554 ( 4.746 0.000 2.213) 5.236 5.612 ( 6.339 0.000 -3.501) 7.242 5.714 ( 1.772 0.000 7.481) 7.688 5.813 ( -1.076 0.000 2.693) 2.900 5.867 ( -5.498 0.000 0.257) 5.504 5.921 ( -2.420 0.000 -5.724) 6.215 5.954 ( 3.744 0.000 6.960) 7.904 5.977 ( 2.173 0.000 1.958) 2.925 6.023 ( 1.344 0.000 -2.520) 2.856 6.131 ( 3.147 0.000 -7.905) 8.509 6.237 ( 2.580 0.000 -1.969) 3.246 6.321 ( -2.338 0.000 2.810) 3.656 6.324 ( -5.546 0.000 -2.507) 6.086 6.386 ( 0.063 0.000 -8.798) 8.798 6.486 ( -2.342 0.000 -0.068) 2.343 6.565 ( 1.723 0.000 -5.856) 6.105 6.708 ( 2.241 0.000 3.036) 3.773 6.792 ( 0.573 0.000 -2.729) 2.789 6.839 ( 1.868 0.000 1.393) 2.330 6.909 ( -2.552 0.000 -2.962) 3.910 7.014 ( -7.123 0.000 -2.969) 7.717 7.030 ( -2.684 0.000 -3.586) 4.479 7.084 ( -1.788 0.000 4.305) 4.661 7.149 ( -1.194 0.000 3.143) 3.362 7.156 ( -3.524 0.000 -3.677) 5.093 7.174 ( -0.737 0.000 3.762) 3.833 7.271 ( 1.027 0.000 -5.033) 5.137 7.313 ( 1.145 0.000 -5.752) 5.865 7.349 ( 5.152 0.000 -2.189) 5.598 7.376 ( 4.654 0.000 -8.827) 9.979 7.406 ( 3.761 0.000 1.390) 4.009 7.446 ( 5.406 0.000 -1.244) 5.548 7.628 ( -1.089 0.000 3.737) 3.893 7.723 ( -0.899 0.000 -4.185) 4.281 7.974 ( 3.179 0.000 5.411) 6.275 8.033 ( 3.156 0.000 0.448) 3.187 8.097 ( 2.851 0.000 2.047) 3.510 8.100 ( 3.896 0.000 1.375) 4.132 8.272 ( -3.802 0.000 5.031) 6.306 8.369 ( -5.696 0.000 -4.429) 7.216 8.609 ( 3.508 0.000 2.764) 4.466 8.671 ( 4.071 0.000 -6.594) 7.749 8.752 ( -0.277 0.000 6.013) 6.019 8.838 ( -4.465 0.000 4.347) 6.232 8.839 ( -1.600 0.000 -5.462) 5.692 8.907 ( -5.885 0.000 -1.567) 6.090 9.038 ( -8.189 0.000 -0.492) 8.203 9.044 ( -6.029 0.000 -1.283) 6.164 9.560 ( 1.921 0.000 4.744) 5.118 9.617 ( 0.735 0.000 -0.268) 0.782 9.628 ( -2.963 0.000 5.487) 6.236 9.645 ( -2.694 0.000 5.285) 5.932 9.855 ( 1.769 0.000 -0.243) 1.786 9.859 ( 3.092 0.000 1.327) 3.365 9.907 ( 1.560 0.000 -2.556) 2.994 9.936 ( 1.045 0.000 -1.509) 1.835 9.957 ( 1.765 0.000 -4.622) 4.947 10.009 ( 4.245 0.000 -2.997) 5.197 10.333 ( 1.168 0.000 2.306) 2.584 10.338 ( 2.813 0.000 0.792) 2.922 10.654 ( -4.532 0.000 3.940) 6.006 10.713 ( -5.293 0.000 -1.647) 5.543 10.927 ( 1.229 0.000 3.099) 3.334 10.948 ( -1.502 0.000 -1.602) 2.196 10.952 ( 0.095 0.000 1.761) 1.763 10.983 ( 3.305 0.000 0.168) 3.309 11.083 ( 4.621 0.000 7.985) 9.226 11.108 ( -0.312 0.000 0.821) 0.878 11.121 ( -0.708 0.000 1.094) 1.303 11.216 ( 2.410 0.000 -2.673) 3.599 11.296 ( -1.802 0.000 0.391) 1.844 11.322 ( -0.537 0.000 -0.186) 0.569 11.477 ( -3.313 0.000 7.953) 8.615 11.510 ( 0.637 0.000 5.612) 5.648 11.680 ( 2.411 0.000 2.484) 3.462 11.778 ( -0.250 0.000 -0.910) 0.944 11.791 ( -1.069 0.000 -1.917) 2.195 11.805 ( -2.323 0.000 -4.867) 5.393 11.932 ( 1.681 0.000 -7.461) 7.648 11.932 ( 1.206 0.000 -9.312) 9.390 12.183 ( -0.888 0.000 -5.561) 5.632 12.225 ( -1.954 0.000 -10.149) 10.335 12.511 ( 0.093 0.000 0.856) 0.861 12.533 ( -0.904 0.000 -1.537) 1.783 12.547 ( 2.302 0.000 2.530) 3.420 12.607 ( 2.250 0.000 -2.549) 3.400 12.902 ( -2.987 0.000 5.408) 6.178 13.027 ( -4.435 0.000 -4.523) 6.334 13.077 ( 2.224 0.000 4.880) 5.363 13.146 ( 0.601 0.000 -2.307) 2.384 13.652 ( 3.149 0.000 2.010) 3.736 13.664 ( 2.366 0.000 0.892) 2.529 14.435 ( 2.172 0.000 2.523) 3.330 14.532 ( 0.196 0.000 -6.328) 6.331 15.924 ( 7.304 0.000 -1.953) 7.561 15.934 ( 3.941 0.000 -2.392) 4.611 16.279 ( -3.190 0.000 4.478) 5.498 16.297 ( -3.733 0.000 2.706) 4.610 16.959 ( 3.137 0.000 4.398) 5.402 16.979 ( 2.921 0.000 2.722) 3.993 17.852 ( -0.026 0.000 8.519) 8.519 17.862 ( 0.654 0.000 7.734) 7.762 17.996 ( -5.778 0.000 2.133) 6.160 18.005 ( -2.174 0.000 14.620) 14.780 18.016 ( 1.277 0.000 0.021) 1.277 18.151 ( -3.888 0.000 0.189) 3.892 18.209 ( -2.358 0.000 3.035) 3.844 18.258 ( -2.007 0.000 -0.718) 2.132 18.291 ( -0.423 0.000 -4.047) 4.069 18.296 ( 0.343 0.000 -5.177) 5.188 18.411 ( 1.948 0.000 -2.653) 3.291 18.447 ( 1.557 0.000 -6.759) 6.936 18.773 ( -0.682 0.000 7.237) 7.269 18.816 ( 8.035 0.000 6.044) 10.054 18.915 ( -5.569 0.000 -6.214) 8.344 18.920 ( 7.443 0.000 -2.502) 7.853 19.194 ( -1.285 0.000 2.996) 3.260 19.276 ( -3.247 0.000 -2.439) 4.061 19.290 ( -3.225 0.000 2.448) 4.049 19.361 ( -11.418 0.000 -2.298) 11.647 19.451 ( 4.654 0.000 0.168) 4.657 19.611 ( 3.638 0.000 -10.711) 11.312 20.002 ( 4.044 0.000 -5.206) 6.592 20.007 ( -2.776 0.000 -3.995) 4.865 ======================= Grid point 52 (21/27) ======================= q-point: ( 0.40 0.00 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 1.267 0.000 10.042) 10.122 1.121 ( 0.775 0.000 4.159) 4.231 1.234 ( 4.778 0.000 -3.854) 6.138 1.255 ( 3.161 0.000 1.649) 3.565 1.391 ( -2.441 0.000 -1.566) 2.900 1.391 ( -1.447 0.000 0.252) 1.468 1.551 ( -2.920 0.000 1.166) 3.144 1.574 ( -4.552 0.000 -0.360) 4.566 1.905 ( 4.002 0.000 -0.612) 4.049 1.920 ( 0.997 0.000 -0.589) 1.158 2.007 ( -2.745 0.000 2.753) 3.888 2.026 ( -0.374 0.000 -0.959) 1.029 2.044 ( -0.636 0.000 2.081) 2.176 2.063 ( -0.057 0.000 1.967) 1.968 2.171 ( 3.554 0.000 -1.802) 3.985 2.203 ( 0.471 0.000 -3.048) 3.084 2.249 ( 2.478 0.000 4.688) 5.302 2.303 ( -0.185 0.000 2.272) 2.279 2.310 ( 6.098 0.000 2.500) 6.591 2.333 ( 3.961 0.000 -0.637) 4.012 2.406 ( -2.107 0.000 3.680) 4.240 2.446 ( -4.961 0.000 -0.401) 4.977 2.447 ( 5.872 0.000 2.475) 6.372 2.483 ( 0.798 0.000 1.250) 1.483 2.583 ( 2.915 0.000 -2.682) 3.961 2.622 ( 2.217 0.000 -2.100) 3.054 2.656 ( 0.452 0.000 -2.339) 2.383 2.711 ( -0.310 0.000 -0.842) 0.897 2.775 ( 7.541 0.000 6.309) 9.832 2.907 ( -0.469 0.000 1.032) 1.133 2.939 ( 1.773 0.000 3.253) 3.705 3.033 ( 4.942 0.000 -7.063) 8.620 3.077 ( -8.566 0.000 5.222) 10.033 3.124 ( 0.847 0.000 3.678) 3.774 3.133 ( 1.971 0.000 3.209) 3.766 3.162 ( -0.427 0.000 1.018) 1.104 3.263 ( 1.726 0.000 0.593) 1.825 3.291 ( -0.108 0.000 -3.359) 3.361 3.370 ( -1.437 0.000 -0.638) 1.572 3.370 ( -3.969 0.000 3.315) 5.171 3.423 ( 0.459 0.000 -2.097) 2.147 3.483 ( -0.087 0.000 2.438) 2.440 3.514 ( -4.110 0.000 -0.764) 4.181 3.529 ( -4.690 0.000 -4.147) 6.260 3.584 ( 1.305 0.000 6.263) 6.397 3.592 ( 0.586 0.000 2.254) 2.329 3.634 ( -4.281 0.000 5.260) 6.782 3.687 ( 0.680 0.000 -0.480) 0.832 3.767 ( 8.567 0.000 1.898) 8.774 3.786 ( -6.393 0.000 -0.111) 6.394 3.870 ( -8.590 0.000 1.234) 8.678 3.945 ( -7.679 0.000 -6.535) 10.083 3.992 ( 0.388 0.000 -0.973) 1.047 4.059 ( -5.157 0.000 -3.001) 5.967 4.277 ( 0.615 0.000 3.887) 3.935 4.279 ( -1.170 0.000 0.133) 1.177 4.322 ( -1.440 0.000 1.965) 2.436 4.332 ( -1.913 0.000 5.984) 6.282 4.469 ( 2.750 0.000 4.723) 5.465 4.520 ( -1.887 0.000 6.964) 7.215 4.597 ( 7.018 0.000 -0.124) 7.019 4.691 ( -0.985 0.000 0.295) 1.029 4.703 ( 2.317 0.000 -8.065) 8.391 4.709 ( -0.817 0.000 -5.152) 5.216 4.732 ( -4.822 0.000 -3.272) 5.827 4.769 ( -4.206 0.000 -6.102) 7.411 4.871 ( 4.378 0.000 2.557) 5.070 4.900 ( 4.484 0.000 1.605) 4.762 4.962 ( 3.131 0.000 2.712) 4.143 4.983 ( -5.854 0.000 3.662) 6.905 5.003 ( -4.346 0.000 3.223) 5.411 5.047 ( -5.299 0.000 -1.201) 5.433 5.102 ( 2.342 0.000 -2.728) 3.596 5.138 ( -0.762 0.000 -0.912) 1.188 5.257 ( 3.307 0.000 3.907) 5.119 5.278 ( 0.724 0.000 1.641) 1.793 5.335 ( 1.043 0.000 -0.652) 1.230 5.344 ( 0.379 0.000 -0.646) 0.749 5.357 ( 4.714 0.000 0.915) 4.802 5.411 ( 2.089 0.000 -1.352) 2.488 5.635 ( 3.004 0.000 4.328) 5.268 5.686 ( -1.597 0.000 0.455) 1.661 5.722 ( 2.594 0.000 0.224) 2.604 5.798 ( -1.148 0.000 -1.508) 1.895 5.806 ( -0.101 0.000 5.757) 5.758 5.836 ( -4.894 0.000 0.981) 4.991 5.994 ( 1.808 0.000 0.809) 1.981 6.028 ( -0.927 0.000 -0.263) 0.964 6.100 ( 6.721 0.000 2.621) 7.214 6.177 ( -1.722 0.000 -6.240) 6.473 6.227 ( 1.181 0.000 -4.601) 4.750 6.238 ( -2.133 0.000 -4.390) 4.880 6.378 ( 3.201 0.000 -0.984) 3.349 6.390 ( -0.084 0.000 -7.362) 7.362 6.433 ( -0.170 0.000 -3.069) 3.074 6.523 ( -4.974 0.000 -6.793) 8.419 6.768 ( 3.829 0.000 2.001) 4.320 6.815 ( 1.670 0.000 -1.347) 2.146 6.857 ( -2.363 0.000 -1.499) 2.798 6.864 ( -3.642 0.000 1.927) 4.120 6.894 ( 0.020 0.000 -4.585) 4.585 6.955 ( -4.050 0.000 -4.511) 6.063 7.063 ( 0.024 0.000 -0.636) 0.637 7.090 ( -2.575 0.000 -2.909) 3.885 7.143 ( 0.464 0.000 4.391) 4.416 7.158 ( -0.842 0.000 3.928) 4.017 7.289 ( 0.575 0.000 -8.071) 8.091 7.301 ( -0.853 0.000 -9.354) 9.393 7.442 ( 3.097 0.000 0.467) 3.132 7.464 ( 1.624 0.000 -2.074) 2.634 7.489 ( 4.577 0.000 2.691) 5.309 7.529 ( 1.997 0.000 0.466) 2.051 7.635 ( 1.871 0.000 2.200) 2.888 7.697 ( -2.635 0.000 -2.110) 3.376 8.006 ( 0.637 0.000 1.222) 1.378 8.027 ( -1.486 0.000 -0.864) 1.719 8.185 ( 2.535 0.000 1.487) 2.939 8.190 ( 2.926 0.000 3.177) 4.319 8.232 ( 0.792 0.000 4.620) 4.688 8.269 ( -3.270 0.000 -0.859) 3.381 8.676 ( 2.664 0.000 1.658) 3.137 8.712 ( -0.781 0.000 -2.456) 2.577 8.754 ( -0.792 0.000 -1.264) 1.491 8.782 ( -3.201 0.000 -4.448) 5.480 8.795 ( 3.625 0.000 2.951) 4.675 8.827 ( -0.784 0.000 0.510) 0.935 8.889 ( -5.589 0.000 0.009) 5.589 8.912 ( -6.309 0.000 -2.543) 6.802 9.583 ( -0.697 0.000 5.354) 5.399 9.593 ( -1.758 0.000 5.312) 5.596 9.600 ( 1.339 0.000 3.642) 3.880 9.620 ( -0.487 0.000 1.401) 1.483 9.861 ( 0.110 0.000 -1.477) 1.481 9.872 ( -0.686 0.000 -0.775) 1.035 9.924 ( 0.181 0.000 -4.343) 4.346 9.928 ( -0.418 0.000 -6.632) 6.645 10.106 ( 9.727 0.000 4.284) 10.629 10.173 ( 9.799 0.000 -2.265) 10.057 10.286 ( -6.595 0.000 4.396) 7.926 10.337 ( -4.631 0.000 -1.026) 4.743 10.607 ( 0.302 0.000 1.988) 2.011 10.628 ( -1.985 0.000 -0.121) 1.988 10.902 ( -1.154 0.000 -0.672) 1.335 10.911 ( -1.790 0.000 -1.664) 2.444 11.005 ( 2.334 0.000 6.452) 6.861 11.024 ( 0.353 0.000 4.164) 4.179 11.107 ( 0.400 0.000 -1.284) 1.345 11.112 ( 0.204 0.000 -1.410) 1.425 11.183 ( 4.498 0.000 8.621) 9.724 11.239 ( -0.099 0.000 0.051) 0.111 11.261 ( -1.195 0.000 1.175) 1.675 11.282 ( -3.454 0.000 6.552) 7.407 11.460 ( 1.754 0.000 1.085) 2.063 11.504 ( -1.634 0.000 1.203) 2.029 11.726 ( 2.199 0.000 -1.590) 2.714 11.761 ( -0.181 0.000 1.078) 1.093 11.771 ( -1.993 0.000 -5.963) 6.287 11.772 ( -0.502 0.000 -0.237) 0.555 11.961 ( 1.097 0.000 -6.981) 7.067 11.963 ( 0.937 0.000 -6.749) 6.814 12.169 ( -0.165 0.000 -8.051) 8.053 12.185 ( -1.628 0.000 -9.581) 9.718 12.514 ( 0.212 0.000 0.549) 0.588 12.520 ( -0.407 0.000 -0.072) 0.414 12.600 ( 2.634 0.000 2.614) 3.711 12.634 ( -0.149 0.000 0.230) 0.274 12.872 ( 0.760 0.000 0.322) 0.825 12.932 ( -4.451 0.000 -4.093) 6.047 13.119 ( 1.710 0.000 4.304) 4.631 13.144 ( -0.730 0.000 1.836) 1.976 13.702 ( 1.372 0.000 1.257) 1.861 13.703 ( 1.150 0.000 1.186) 1.652 14.487 ( 2.534 0.000 -0.082) 2.535 14.525 ( -1.057 0.000 -3.544) 3.698 16.006 ( 2.387 0.000 -1.361) 2.747 16.022 ( 1.373 0.000 -3.053) 3.347 16.234 ( -0.683 0.000 2.838) 2.919 16.240 ( -1.269 0.000 2.196) 2.537 17.015 ( 1.866 0.000 4.404) 4.783 17.025 ( 1.018 0.000 3.671) 3.810 17.853 ( 0.269 0.000 9.045) 9.049 17.868 ( -0.829 0.000 8.343) 8.384 17.918 ( -0.106 0.000 8.349) 8.349 17.954 ( -2.549 0.000 11.114) 11.402 18.042 ( 1.077 0.000 -2.953) 3.143 18.077 ( -2.783 0.000 -1.058) 2.978 18.208 ( 3.064 0.000 3.835) 4.908 18.268 ( 0.016 0.000 -0.278) 0.278 18.299 ( 0.176 0.000 -5.915) 5.918 18.299 ( 0.388 0.000 -5.481) 5.495 18.396 ( -1.228 0.000 -2.410) 2.705 18.437 ( -2.800 0.000 -5.188) 5.895 18.830 ( 5.185 0.000 5.259) 7.385 18.852 ( 0.917 0.000 1.944) 2.150 18.961 ( 2.933 0.000 11.505) 11.873 18.988 ( -2.488 0.000 10.917) 11.197 19.138 ( -1.738 0.000 -2.415) 2.975 19.198 ( -4.141 0.000 -4.445) 6.075 19.198 ( -1.720 0.000 -6.449) 6.675 19.230 ( -2.254 0.000 -4.746) 5.254 19.556 ( 5.123 0.000 -3.239) 6.061 19.639 ( -1.979 0.000 -9.563) 9.766 19.984 ( 1.264 0.000 -4.217) 4.402 20.025 ( -1.399 0.000 -8.426) 8.541 ======================= Grid point 55 (22/27) ======================= q-point: ( 0.00 0.20 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 0.000 6.051 13.891) 15.152 1.040 ( 0.000 9.686 2.785) 10.078 1.149 ( 0.000 9.262 0.790) 9.296 1.167 ( 0.000 4.644 17.831) 18.426 1.444 ( 0.000 5.188 -15.529) 16.373 1.558 ( 0.000 0.853 -16.754) 16.776 1.682 ( 0.000 -7.247 7.740) 10.603 1.725 ( 0.000 -5.467 3.606) 6.549 1.783 ( 0.000 -2.033 -0.962) 2.249 1.819 ( 0.000 -3.017 -4.193) 5.166 1.869 ( 0.000 -1.143 13.522) 13.570 2.008 ( 0.000 -4.564 -3.137) 5.538 2.062 ( 0.000 1.062 3.991) 4.129 2.080 ( 0.000 -0.122 1.085) 1.091 2.117 ( 0.000 1.304 2.457) 2.782 2.178 ( 0.000 1.714 1.118) 2.046 2.187 ( 0.000 -3.644 -3.068) 4.763 2.204 ( 0.000 1.385 -1.401) 1.970 2.239 ( 0.000 5.394 2.397) 5.902 2.261 ( 0.000 3.659 -4.511) 5.808 2.270 ( 0.000 7.880 9.992) 12.725 2.437 ( 0.000 -1.965 3.264) 3.810 2.451 ( 0.000 -1.997 1.143) 2.301 2.483 ( 0.000 -3.246 -1.676) 3.653 2.500 ( 0.000 -1.857 1.282) 2.257 2.614 ( 0.000 -2.682 5.152) 5.809 2.635 ( 0.000 3.287 -9.364) 9.925 2.693 ( 0.000 0.717 4.344) 4.403 2.734 ( 0.000 0.909 -9.336) 9.381 2.837 ( 0.000 -1.885 -7.433) 7.668 2.847 ( 0.000 -1.738 3.641) 4.034 2.944 ( 0.000 -1.831 -5.725) 6.011 2.971 ( 0.000 -0.219 2.906) 2.914 3.010 ( 0.000 -5.672 1.558) 5.882 3.175 ( 0.000 -0.381 3.048) 3.072 3.215 ( 0.000 -6.929 3.976) 7.988 3.264 ( 0.000 1.273 1.553) 2.008 3.270 ( 0.000 -0.810 -4.432) 4.506 3.411 ( 0.000 -0.702 5.556) 5.601 3.450 ( 0.000 -2.420 3.824) 4.526 3.483 ( 0.000 1.355 2.576) 2.911 3.489 ( 0.000 2.936 10.347) 10.756 3.531 ( 0.000 -2.454 6.861) 7.287 3.554 ( 0.000 2.521 7.354) 7.774 3.576 ( 0.000 1.908 1.965) 2.739 3.607 ( 0.000 -0.191 -3.039) 3.045 3.654 ( 0.000 4.073 5.090) 6.519 3.734 ( 0.000 1.613 -4.666) 4.937 3.981 ( 0.000 -0.318 -6.870) 6.878 4.012 ( 0.000 -1.279 -7.729) 7.834 4.121 ( 0.000 2.146 -2.157) 3.043 4.127 ( 0.000 1.267 -3.391) 3.620 4.203 ( 0.000 -1.913 7.427) 7.669 4.279 ( 0.000 2.544 0.522) 2.597 4.290 ( 0.000 4.841 0.859) 4.917 4.297 ( 0.000 -5.418 0.155) 5.421 4.335 ( 0.000 3.588 7.010) 7.875 4.401 ( 0.000 1.456 1.514) 2.100 4.461 ( 0.000 -0.220 -3.281) 3.288 4.495 ( 0.000 0.967 -5.247) 5.335 4.622 ( 0.000 1.742 2.407) 2.971 4.641 ( 0.000 -0.565 3.914) 3.955 4.758 ( 0.000 0.294 1.318) 1.350 4.797 ( 0.000 -0.033 -2.921) 2.921 4.813 ( 0.000 2.075 6.112) 6.455 4.825 ( 0.000 2.730 0.278) 2.744 4.840 ( 0.000 2.845 -1.987) 3.470 4.909 ( 0.000 1.685 1.344) 2.155 4.927 ( 0.000 4.298 -1.604) 4.588 4.972 ( 0.000 1.340 -5.245) 5.413 5.030 ( 0.000 -1.917 -2.749) 3.351 5.070 ( 0.000 -2.485 -3.950) 4.667 5.117 ( 0.000 2.596 -0.801) 2.717 5.127 ( 0.000 -0.195 -1.499) 1.512 5.181 ( 0.000 0.008 1.792) 1.792 5.237 ( 0.000 -0.732 3.494) 3.570 5.273 ( 0.000 1.325 6.672) 6.802 5.316 ( 0.000 0.608 -3.157) 3.215 5.375 ( 0.000 -2.643 2.303) 3.505 5.384 ( 0.000 -1.281 2.156) 2.507 5.529 ( 0.000 2.956 -2.425) 3.824 5.581 ( 0.000 7.260 -8.043) 10.835 5.671 ( 0.000 -0.274 5.242) 5.249 5.793 ( 0.000 -5.306 0.992) 5.398 5.867 ( 0.000 -4.390 -2.090) 4.862 5.899 ( 0.000 -1.236 4.299) 4.474 5.954 ( 0.000 -0.958 -4.959) 5.050 5.962 ( 0.000 0.943 -3.017) 3.161 6.012 ( 0.000 1.537 0.189) 1.548 6.100 ( 0.000 -0.243 -6.299) 6.304 6.189 ( 0.000 -0.772 4.317) 4.386 6.225 ( 0.000 -13.026 3.375) 13.456 6.324 ( 0.000 -3.223 1.452) 3.535 6.413 ( 0.000 -1.027 -8.187) 8.251 6.460 ( 0.000 -1.448 1.253) 1.915 6.497 ( 0.000 -3.540 -1.048) 3.692 6.692 ( 0.000 1.064 1.744) 2.043 6.764 ( 0.000 -2.583 -4.927) 5.563 6.842 ( 0.000 2.578 -1.368) 2.918 6.862 ( 0.000 -4.217 -0.947) 4.322 6.959 ( 0.000 -8.979 5.235) 10.394 7.048 ( 0.000 -6.550 -4.208) 7.786 7.069 ( 0.000 1.269 3.698) 3.910 7.184 ( 0.000 -1.163 -5.714) 5.831 7.202 ( 0.000 -0.120 -0.702) 0.712 7.206 ( 0.000 -1.687 -0.599) 1.790 7.242 ( 0.000 -1.295 -1.797) 2.215 7.246 ( 0.000 -0.824 -4.773) 4.844 7.294 ( 0.000 2.039 -3.041) 3.662 7.385 ( 0.000 1.486 -8.736) 8.861 7.413 ( 0.000 5.334 0.735) 5.384 7.414 ( 0.000 5.171 -0.103) 5.172 7.664 ( 0.000 0.562 0.542) 0.781 7.746 ( 0.000 -0.606 -6.314) 6.343 7.908 ( 0.000 -3.130 3.846) 4.959 7.909 ( 0.000 -1.133 3.827) 3.991 8.116 ( 0.000 2.591 1.112) 2.819 8.123 ( 0.000 3.876 1.232) 4.067 8.336 ( 0.000 1.077 5.732) 5.833 8.422 ( 0.000 -1.456 -3.006) 3.339 8.623 ( 0.000 4.162 1.139) 4.315 8.660 ( 0.000 4.006 -6.399) 7.550 8.771 ( 0.000 1.410 7.363) 7.497 8.864 ( 0.000 0.948 -4.091) 4.199 8.897 ( 0.000 0.753 3.718) 3.793 8.972 ( 0.000 -0.319 -2.089) 2.113 9.099 ( 0.000 -1.821 0.580) 1.911 9.126 ( 0.000 -1.910 -1.593) 2.487 9.549 ( 0.000 1.022 3.613) 3.755 9.554 ( 0.000 -3.425 2.102) 4.019 9.581 ( 0.000 -5.030 4.014) 6.436 9.644 ( 0.000 -1.240 -0.466) 1.324 9.865 ( 0.000 0.846 0.439) 0.953 9.896 ( 0.000 5.166 4.165) 6.636 9.897 ( 0.000 -0.688 3.016) 3.094 9.944 ( 0.000 -1.719 -4.688) 4.994 9.972 ( 0.000 0.401 -4.039) 4.059 9.999 ( 0.000 8.877 -4.096) 9.777 10.281 ( 0.000 -2.829 2.662) 3.885 10.299 ( 0.000 -0.227 0.122) 0.258 10.667 ( 0.000 -3.788 4.540) 5.913 10.719 ( 0.000 -4.575 -0.205) 4.580 10.877 ( 0.000 -4.227 2.140) 4.738 10.910 ( 0.000 -1.499 1.223) 1.934 10.968 ( 0.000 0.651 -0.223) 0.688 10.999 ( 0.000 3.000 -1.709) 3.453 11.041 ( 0.000 0.308 3.587) 3.600 11.093 ( 0.000 -1.715 -0.367) 1.754 11.137 ( 0.000 1.711 3.348) 3.760 11.173 ( 0.000 2.591 -0.698) 2.684 11.362 ( 0.000 2.109 1.651) 2.679 11.371 ( 0.000 -0.104 3.795) 3.797 11.445 ( 0.000 -2.716 4.316) 5.099 11.462 ( 0.000 -4.851 5.049) 7.002 11.650 ( 0.000 1.311 2.120) 2.493 11.744 ( 0.000 -1.226 -3.468) 3.679 11.774 ( 0.000 -2.620 -2.042) 3.322 11.839 ( 0.000 0.521 -5.216) 5.242 11.924 ( 0.000 1.172 -6.633) 6.736 11.979 ( 0.000 2.543 -6.374) 6.863 12.185 ( 0.000 -0.647 -5.401) 5.439 12.223 ( 0.000 -1.998 -9.653) 9.857 12.500 ( 0.000 -0.252 0.338) 0.422 12.524 ( 0.000 0.081 -1.441) 1.443 12.588 ( 0.000 3.759 2.130) 4.320 12.646 ( 0.000 4.814 -1.502) 5.043 12.964 ( 0.000 1.639 5.267) 5.516 13.045 ( 0.000 -0.015 3.015) 3.015 13.086 ( 0.000 0.064 0.703) 0.706 13.126 ( 0.000 -0.278 -7.410) 7.415 13.618 ( 0.000 0.677 2.273) 2.372 13.638 ( 0.000 0.400 0.614) 0.732 14.431 ( 0.000 1.904 2.675) 3.283 14.528 ( 0.000 -0.101 -6.239) 6.240 15.842 ( 0.000 1.351 1.432) 1.969 15.906 ( 0.000 0.963 -4.479) 4.581 16.292 ( 0.000 -2.077 4.514) 4.969 16.307 ( 0.000 -2.667 3.035) 4.040 16.948 ( 0.000 2.100 4.046) 4.559 16.963 ( 0.000 1.614 2.731) 3.172 17.851 ( 0.000 -0.301 8.008) 8.013 17.859 ( 0.000 0.784 7.994) 8.032 17.947 ( 0.000 -7.127 3.560) 7.967 17.964 ( 0.000 -2.799 4.864) 5.612 18.010 ( 0.000 -1.611 10.248) 10.374 18.166 ( 0.000 -5.243 -3.294) 6.192 18.230 ( 0.000 1.791 2.296) 2.912 18.264 ( 0.000 -0.458 -0.959) 1.063 18.296 ( 0.000 -0.421 -5.234) 5.251 18.327 ( 0.000 0.007 -6.014) 6.014 18.512 ( 0.000 8.801 0.819) 8.839 18.532 ( 0.000 7.718 -1.446) 7.852 18.725 ( 0.000 0.230 2.125) 2.138 18.763 ( 0.000 -3.717 -2.685) 4.585 18.853 ( 0.000 5.204 6.903) 8.645 19.014 ( 0.000 2.160 -6.435) 6.787 19.166 ( 0.000 -3.590 2.934) 4.636 19.228 ( 0.000 -5.327 0.562) 5.357 19.355 ( 0.000 0.353 0.936) 1.001 19.423 ( 0.000 4.093 -5.209) 6.625 19.506 ( 0.000 -4.630 -5.534) 7.216 19.550 ( 0.000 0.712 -7.419) 7.453 19.959 ( 0.000 2.683 -0.421) 2.715 20.021 ( 0.000 -1.812 -4.964) 5.284 ======================= Grid point 56 (23/27) ======================= q-point: ( 0.20 0.20 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 3.945 2.927 8.028) 9.411 1.111 ( 6.012 8.435 2.229) 10.595 1.206 ( 2.943 7.152 5.834) 9.687 1.235 ( 5.155 5.642 8.712) 11.589 1.407 ( -4.404 0.400 -3.798) 5.829 1.533 ( -1.792 3.726 -8.675) 9.610 1.605 ( -2.507 -3.173 -1.207) 4.221 1.650 ( -6.128 -4.056 -2.010) 7.619 1.830 ( 3.621 -1.908 2.668) 4.886 1.860 ( 3.523 -1.483 -1.598) 4.143 1.963 ( 5.003 -2.588 6.261) 8.422 1.994 ( -0.928 -2.497 -0.081) 2.665 2.045 ( -2.087 -2.410 0.137) 3.191 2.067 ( 1.125 -0.716 -0.224) 1.352 2.102 ( -2.111 -0.927 3.700) 4.359 2.158 ( -0.126 0.549 -0.234) 0.610 2.225 ( 2.726 1.248 -0.382) 3.022 2.234 ( 0.415 1.129 -0.948) 1.532 2.257 ( 4.349 2.667 -1.812) 5.414 2.295 ( 5.910 4.422 8.751) 11.448 2.319 ( 0.488 3.268 0.831) 3.407 2.427 ( 1.717 -3.217 3.137) 4.810 2.443 ( -1.916 -1.671 1.967) 3.214 2.495 ( 1.261 -1.996 0.483) 2.410 2.527 ( 3.714 -0.324 1.690) 4.093 2.592 ( -2.183 -0.910 3.143) 3.934 2.675 ( 3.040 2.786 -4.986) 6.471 2.701 ( -1.300 -2.044 -2.635) 3.579 2.747 ( 0.158 1.450 -1.728) 2.261 2.838 ( 3.518 0.135 -5.849) 6.826 2.899 ( 0.145 -1.419 -0.469) 1.501 2.946 ( 5.810 -2.073 -0.926) 6.238 3.007 ( 0.008 -4.289 -0.618) 4.333 3.049 ( 4.801 -0.521 -0.494) 4.854 3.134 ( -1.207 -1.301 5.971) 6.229 3.211 ( -2.265 -2.175 4.319) 5.340 3.258 ( -1.068 -0.826 -2.069) 2.470 3.319 ( 2.215 0.231 -0.746) 2.349 3.361 ( -1.168 -2.647 2.732) 3.979 3.418 ( -4.424 -0.412 5.208) 6.846 3.441 ( -0.902 -0.098 4.984) 5.066 3.511 ( -3.246 -0.514 -2.804) 4.320 3.526 ( -0.468 1.794 5.842) 6.130 3.576 ( 1.061 1.465 6.279) 6.534 3.595 ( 1.382 -0.062 0.642) 1.525 3.628 ( 3.045 0.495 3.238) 4.473 3.643 ( -0.250 2.982 5.746) 6.479 3.700 ( -1.481 2.835 -1.688) 3.617 3.854 ( -10.772 0.313 -2.879) 11.154 3.958 ( -5.992 -1.722 -6.879) 9.284 4.056 ( -4.588 1.207 -2.079) 5.180 4.070 ( -8.124 0.859 -3.919) 9.061 4.147 ( -4.826 2.077 4.280) 6.777 4.191 ( -6.983 5.209 -0.546) 8.728 4.240 ( -0.087 -0.543 1.511) 1.608 4.316 ( -1.322 -4.906 -1.235) 5.229 4.353 ( -4.831 -0.158 0.758) 4.893 4.365 ( -1.111 1.386 3.367) 3.807 4.450 ( 2.123 -0.820 1.671) 2.823 4.466 ( 0.423 1.369 1.296) 1.932 4.577 ( -1.606 2.095 6.862) 7.352 4.672 ( 2.421 0.903 -5.105) 5.722 4.731 ( -2.731 1.024 -1.595) 3.325 4.780 ( -1.131 -1.635 -2.009) 2.826 4.786 ( -1.315 3.234 -0.860) 3.596 4.821 ( -0.763 3.123 1.182) 3.425 4.884 ( 1.189 4.191 -0.598) 4.397 4.903 ( 2.664 2.334 1.659) 3.911 4.932 ( -0.121 0.983 0.992) 1.402 5.035 ( 2.496 1.873 -5.405) 6.241 5.078 ( 0.137 -1.248 1.148) 1.701 5.093 ( 2.168 -1.573 0.259) 2.691 5.114 ( 0.167 1.892 -0.084) 1.901 5.134 ( 1.881 -0.305 1.263) 2.286 5.159 ( -0.753 1.170 2.507) 2.867 5.261 ( 2.172 -0.277 -1.174) 2.485 5.281 ( 1.642 2.978 4.279) 5.466 5.334 ( 1.221 0.051 -1.401) 1.859 5.340 ( 0.429 0.364 1.073) 1.212 5.417 ( -0.418 2.508 -2.028) 3.252 5.537 ( 2.176 -0.817 1.590) 2.816 5.631 ( 3.675 2.378 -6.864) 8.141 5.671 ( -0.029 -4.091 4.624) 6.175 5.796 ( -0.862 -0.583 3.445) 3.599 5.852 ( -1.863 -3.677 1.262) 4.311 5.902 ( -3.136 1.783 -0.161) 3.611 5.946 ( 2.733 -2.734 0.083) 3.866 5.965 ( 0.929 -0.914 -2.083) 2.457 6.018 ( 1.995 -0.462 1.145) 2.346 6.135 ( 3.181 0.156 -7.403) 8.059 6.198 ( 0.515 -4.355 -2.151) 4.885 6.225 ( -0.415 -6.872 -2.378) 7.284 6.370 ( 3.107 -1.814 1.016) 3.738 6.390 ( -3.447 2.388 1.478) 4.446 6.427 ( -1.772 -4.018 -4.537) 6.314 6.503 ( 0.362 -4.019 -3.749) 5.508 6.709 ( 1.382 0.330 1.476) 2.049 6.765 ( 0.090 -3.005 -2.481) 3.897 6.823 ( -0.362 -1.277 -1.709) 2.164 6.865 ( -0.939 -2.073 -1.278) 2.610 6.958 ( -0.999 -6.357 3.145) 7.163 7.007 ( -4.655 -2.193 -2.118) 5.564 7.021 ( -3.290 -1.390 -1.569) 3.901 7.097 ( -2.707 -4.310 -4.436) 6.752 7.161 ( -2.729 -0.809 1.616) 3.273 7.187 ( -1.119 0.423 1.054) 1.594 7.273 ( 1.515 -0.208 -3.470) 3.792 7.304 ( 1.326 -1.458 -2.858) 3.472 7.312 ( 3.003 0.023 -3.512) 4.621 7.408 ( 3.012 1.018 -2.555) 4.079 7.446 ( 4.969 3.351 -4.062) 7.240 7.528 ( 2.678 5.729 -2.339) 6.743 7.629 ( -0.629 0.112 2.403) 2.487 7.730 ( 0.983 0.018 -3.376) 3.516 7.967 ( 5.557 -1.849 3.000) 6.580 8.002 ( 4.492 -1.382 1.181) 4.846 8.095 ( -0.432 2.675 0.148) 2.713 8.174 ( 3.219 3.620 2.819) 5.605 8.298 ( -2.966 2.136 3.613) 5.139 8.378 ( -3.900 0.157 -2.350) 4.556 8.637 ( 1.689 2.822 2.403) 4.073 8.699 ( 2.803 2.257 -6.998) 7.869 8.759 ( -0.588 0.606 5.200) 5.268 8.832 ( -4.128 0.905 1.649) 4.536 8.848 ( -2.836 0.011 -1.997) 3.469 8.911 ( -5.198 0.063 -0.606) 5.233 9.037 ( -6.838 -0.215 -0.400) 6.853 9.045 ( -4.798 0.056 -0.903) 4.883 9.542 ( -0.446 -3.207 4.621) 5.643 9.576 ( 1.239 -0.171 3.079) 3.324 9.599 ( 1.808 -1.990 2.316) 3.548 9.647 ( 0.307 -0.637 1.522) 1.679 9.859 ( -0.146 0.358 -0.448) 0.592 9.887 ( -0.577 0.530 1.426) 1.627 9.926 ( -0.332 -0.315 -1.872) 1.927 9.936 ( 0.234 -0.246 -4.616) 4.629 9.990 ( 3.519 4.100 1.481) 5.602 10.045 ( 4.333 5.075 -2.708) 7.201 10.284 ( -0.503 -3.642 2.329) 4.352 10.329 ( 2.128 -1.895 0.708) 2.936 10.626 ( -2.726 -2.073 3.645) 5.002 10.688 ( -3.507 -2.653 -0.194) 4.401 10.871 ( -0.159 -3.491 0.975) 3.628 10.929 ( 1.694 -2.243 -0.119) 2.813 10.971 ( 0.853 1.840 2.962) 3.590 11.021 ( 2.171 2.890 -1.013) 3.754 11.062 ( 1.168 -1.366 1.433) 2.299 11.123 ( 1.473 0.941 2.747) 3.255 11.137 ( 0.382 1.210 3.875) 4.078 11.210 ( 2.999 0.929 0.122) 3.142 11.314 ( -3.794 1.397 1.177) 4.211 11.368 ( -1.153 0.390 2.038) 2.373 11.422 ( -0.962 -2.485 3.036) 4.040 11.462 ( -0.283 -4.054 5.678) 6.982 11.673 ( 2.176 0.353 0.924) 2.390 11.748 ( 0.094 -1.508 -3.024) 3.381 11.767 ( -0.745 -1.650 -1.500) 2.351 11.825 ( -1.370 0.269 -6.028) 6.188 11.944 ( 1.750 1.559 -6.229) 6.656 11.980 ( 0.219 2.439 -6.520) 6.964 12.167 ( -1.016 -0.743 -7.418) 7.524 12.224 ( -0.383 -0.703 -7.407) 7.450 12.506 ( 0.683 1.214 0.130) 1.399 12.557 ( 2.444 0.635 -0.415) 2.559 12.596 ( 0.594 3.151 0.862) 3.321 12.634 ( -0.671 3.068 -0.370) 3.162 12.927 ( -2.441 2.516 3.049) 4.645 13.036 ( -3.858 0.963 -3.050) 5.012 13.073 ( 1.936 -0.519 4.236) 4.686 13.138 ( 0.355 -0.881 -1.948) 2.167 13.638 ( 1.951 -0.514 1.974) 2.823 13.671 ( 2.112 -0.087 0.872) 2.287 14.445 ( 1.350 1.032 1.166) 2.061 14.528 ( -0.167 -0.480 -5.298) 5.322 15.879 ( 3.749 -1.390 -1.061) 4.137 15.966 ( 3.795 -0.140 -2.682) 4.649 16.242 ( -2.121 -0.946 3.008) 3.800 16.320 ( -0.750 0.146 3.899) 3.973 16.938 ( 0.933 -0.183 3.303) 3.437 17.005 ( 1.842 0.567 3.745) 4.212 17.853 ( 0.144 0.223 7.818) 7.823 17.869 ( 0.886 0.733 9.037) 9.110 17.900 ( -2.000 -3.683 6.830) 8.013 17.979 ( 1.469 -1.762 3.818) 4.454 18.050 ( 1.773 -0.108 7.287) 7.500 18.159 ( -0.315 -0.841 -1.517) 1.763 18.236 ( 0.024 1.056 2.421) 2.642 18.271 ( 0.466 1.037 -1.368) 1.779 18.301 ( -0.865 0.701 -4.881) 5.007 18.330 ( -0.285 1.443 -3.600) 3.889 18.393 ( -2.871 2.970 -4.596) 6.179 18.552 ( -4.534 7.392 -1.616) 8.821 18.733 ( 3.808 -3.079 4.449) 6.616 18.771 ( 0.273 -3.873 3.091) 4.963 18.887 ( -0.812 -0.042 -1.084) 1.355 19.000 ( 0.848 3.541 2.782) 4.583 19.139 ( -1.250 -2.965 -1.497) 3.549 19.170 ( -3.381 -4.680 -1.215) 5.900 19.367 ( -5.386 1.126 -0.585) 5.534 19.431 ( -1.811 6.154 0.251) 6.420 19.440 ( 4.868 -1.274 -0.991) 5.129 19.657 ( 4.619 3.487 -10.868) 12.313 19.916 ( -3.055 -5.231 -5.762) 8.360 20.011 ( -1.097 -1.778 -5.292) 5.689 ======================= Grid point 57 (24/27) ======================= q-point: ( 0.40 0.20 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 0.859 -1.168 3.011) 3.341 1.174 ( -4.208 -0.040 -1.123) 4.356 1.239 ( 4.600 5.821 2.442) 7.811 1.281 ( 0.589 4.607 4.703) 6.609 1.405 ( 2.513 2.795 4.507) 5.869 1.463 ( -4.155 1.961 -0.378) 4.610 1.556 ( 0.867 3.777 -0.339) 3.890 1.604 ( -2.200 1.989 -2.422) 3.830 1.880 ( 2.164 -1.461 -1.422) 2.973 1.927 ( 2.848 -3.446 -2.156) 4.964 1.947 ( -4.177 -1.413 1.298) 4.596 1.981 ( -1.841 -3.635 -1.703) 4.416 2.042 ( 1.474 -2.118 1.679) 3.079 2.062 ( -0.679 1.531 4.834) 5.116 2.154 ( 5.209 -1.443 0.360) 5.417 2.187 ( 1.928 -2.057 -1.374) 3.136 2.229 ( 0.572 -2.201 0.752) 2.395 2.276 ( 0.458 -1.344 -0.110) 1.424 2.318 ( 0.328 -0.191 1.897) 1.935 2.336 ( -1.256 -1.012 4.343) 4.633 2.394 ( 1.414 0.859 1.351) 2.136 2.431 ( 0.062 -1.743 0.929) 1.976 2.479 ( 4.723 1.253 1.458) 5.099 2.530 ( -1.184 2.606 1.344) 3.162 2.567 ( 4.721 -0.768 0.409) 4.800 2.627 ( -0.406 -0.175 -3.063) 3.095 2.663 ( 2.185 1.359 1.753) 3.114 2.711 ( -0.801 0.008 0.058) 0.803 2.788 ( 7.188 0.761 6.337) 9.613 2.893 ( 1.069 -0.916 0.053) 1.409 2.961 ( 2.357 2.382 0.286) 3.363 3.035 ( 5.306 -0.307 -6.067) 8.066 3.066 ( -5.573 -1.351 4.402) 7.230 3.092 ( 4.121 -2.406 0.144) 4.775 3.129 ( 0.171 -0.230 5.217) 5.225 3.191 ( 4.943 -0.130 1.302) 5.113 3.201 ( -4.348 0.666 0.604) 4.440 3.297 ( -4.333 1.055 -4.497) 6.333 3.351 ( -1.594 -1.805 3.465) 4.219 3.382 ( -2.648 -3.749 -1.770) 4.919 3.399 ( 3.160 -1.835 -1.383) 3.907 3.474 ( -1.187 1.791 2.251) 3.112 3.498 ( -5.177 -2.564 -4.218) 7.153 3.533 ( 1.043 1.910 4.040) 4.589 3.562 ( -4.457 0.982 2.539) 5.222 3.607 ( -6.441 -0.789 4.006) 7.626 3.644 ( 1.104 0.532 3.622) 3.823 3.713 ( -0.493 1.424 -1.035) 1.828 3.774 ( -0.804 0.353 -0.304) 0.929 3.811 ( 3.990 1.311 3.007) 5.165 3.879 ( -7.495 1.262 -1.007) 7.667 3.969 ( -6.409 0.708 -2.415) 6.885 4.055 ( -1.807 5.874 -1.755) 6.391 4.088 ( -4.381 4.077 -0.371) 5.996 4.230 ( -0.054 -2.284 2.581) 3.447 4.259 ( -1.559 -1.944 0.392) 2.522 4.302 ( -1.351 -2.358 3.430) 4.376 4.315 ( -1.674 -2.007 0.689) 2.703 4.482 ( 2.659 -0.933 3.622) 4.589 4.528 ( -0.294 -2.281 4.767) 5.293 4.581 ( 2.658 2.610 2.410) 4.437 4.650 ( -4.005 -0.068 -1.357) 4.229 4.725 ( 1.618 1.810 -7.392) 7.781 4.749 ( -0.413 3.960 -7.961) 8.901 4.793 ( 1.491 3.850 -3.477) 5.398 4.845 ( 1.645 1.032 1.387) 2.387 4.865 ( -1.318 3.608 -1.226) 4.032 4.931 ( -2.461 -0.715 0.687) 2.653 4.958 ( 3.066 2.370 5.488) 6.719 5.023 ( -1.945 1.842 4.251) 5.025 5.046 ( -0.315 6.574 3.488) 7.448 5.090 ( -1.531 1.943 -1.201) 2.750 5.127 ( 0.790 1.330 -1.428) 2.105 5.146 ( -0.997 1.890 1.281) 2.492 5.232 ( 4.545 -1.174 2.322) 5.237 5.276 ( -0.309 0.324 -0.148) 0.472 5.345 ( 1.371 0.494 0.511) 1.544 5.357 ( 0.739 0.723 0.820) 1.319 5.371 ( 3.492 1.488 0.493) 3.827 5.426 ( 0.022 0.922 0.004) 0.922 5.593 ( 3.183 -3.568 3.292) 5.805 5.649 ( -1.926 -3.601 3.287) 5.242 5.705 ( 3.567 -0.984 -4.535) 5.853 5.778 ( -0.284 -2.427 3.123) 3.965 5.797 ( -2.412 -1.911 4.464) 5.422 5.833 ( -4.639 1.897 -2.588) 5.641 5.964 ( 1.282 -2.672 -1.116) 3.167 5.989 ( -0.527 -3.339 -1.791) 3.825 6.108 ( 4.969 -0.607 1.352) 5.185 6.157 ( -1.238 -2.789 -5.191) 6.021 6.219 ( 2.309 -0.736 -5.257) 5.789 6.248 ( 0.430 -0.032 -4.141) 4.163 6.332 ( 0.169 -5.256 -4.292) 6.788 6.371 ( -2.975 -3.630 -2.192) 5.180 6.429 ( 2.459 2.738 -2.068) 4.221 6.486 ( -2.462 -1.210 -4.400) 5.185 6.743 ( 2.055 -2.176 1.623) 3.404 6.771 ( 0.108 -4.691 0.961) 4.790 6.830 ( 0.157 -2.374 -2.191) 3.234 6.840 ( -0.397 -0.123 -1.813) 1.860 6.885 ( -3.302 -0.975 -1.706) 3.842 6.912 ( -3.969 -3.128 -1.932) 5.410 7.006 ( 0.974 -4.532 -0.514) 4.664 7.044 ( -2.620 -4.178 -3.348) 5.960 7.150 ( 0.710 1.094 2.112) 2.483 7.166 ( -0.864 0.779 1.398) 1.818 7.295 ( 0.696 0.013 -5.341) 5.386 7.305 ( -0.338 0.077 -6.566) 6.575 7.384 ( 2.989 -4.374 0.167) 5.300 7.427 ( -1.119 -4.200 0.338) 4.359 7.548 ( 3.390 3.731 -1.241) 5.191 7.559 ( 1.738 4.938 -2.341) 5.735 7.671 ( 3.780 2.295 0.711) 4.479 7.741 ( -1.814 2.520 -0.832) 3.215 8.030 ( 1.081 1.472 1.185) 2.177 8.044 ( -0.391 0.821 -0.331) 0.967 8.157 ( 5.682 -0.991 1.572) 5.979 8.217 ( 0.758 2.458 2.244) 3.414 8.250 ( -1.454 1.630 2.148) 3.063 8.289 ( -4.320 1.397 -1.522) 4.789 8.686 ( 2.472 1.091 1.885) 3.294 8.725 ( -1.400 0.968 -0.974) 1.961 8.758 ( -0.103 0.616 -1.720) 1.830 8.779 ( 1.500 0.065 -2.331) 2.773 8.805 ( -1.668 0.415 0.991) 1.984 8.829 ( -0.546 -0.061 1.751) 1.835 8.906 ( -5.191 1.291 -0.805) 5.410 8.926 ( -5.887 1.052 -1.868) 6.265 9.563 ( 2.353 -0.490 4.320) 4.944 9.594 ( 0.052 0.392 3.111) 3.136 9.620 ( 0.474 0.107 3.042) 3.080 9.640 ( -1.329 1.803 4.941) 5.425 9.862 ( 0.305 0.148 -2.033) 2.061 9.873 ( -0.723 0.155 -1.217) 1.424 9.916 ( -0.013 -0.675 -4.321) 4.373 9.925 ( -0.748 -0.401 -4.639) 4.716 10.101 ( 6.499 -0.198 3.084) 7.196 10.178 ( 7.727 0.411 -0.939) 7.794 10.229 ( -4.850 -4.043 3.122) 7.044 10.318 ( -4.352 -2.490 0.340) 5.026 10.600 ( 0.410 -0.546 2.082) 2.191 10.623 ( -1.880 -0.571 0.319) 1.991 10.887 ( 1.640 -0.287 -0.575) 1.761 10.929 ( -1.858 0.702 -1.352) 2.402 11.005 ( 2.486 0.413 6.018) 6.524 11.044 ( -0.847 1.573 5.317) 5.609 11.100 ( 2.487 -0.255 -1.574) 2.954 11.132 ( -0.288 0.970 -0.212) 1.034 11.169 ( 2.124 -1.158 3.911) 4.599 11.229 ( -3.827 -0.555 1.376) 4.104 11.262 ( 2.231 1.626 4.003) 4.862 11.320 ( -3.140 1.242 4.481) 5.611 11.432 ( 1.419 -1.909 -0.188) 2.386 11.454 ( -0.646 -4.023 2.692) 4.883 11.729 ( 3.000 -0.262 -1.865) 3.543 11.746 ( -0.122 -1.455 -1.684) 2.229 11.750 ( -0.675 -0.544 -1.525) 1.754 11.786 ( -2.413 0.090 -4.893) 5.457 11.978 ( 1.181 1.517 -6.359) 6.643 11.987 ( 0.185 1.754 -6.624) 6.855 12.165 ( 0.996 0.163 -7.875) 7.939 12.199 ( -1.888 0.567 -6.990) 7.263 12.529 ( 1.702 2.415 0.409) 2.983 12.569 ( -1.829 3.255 -0.251) 3.742 12.617 ( 2.012 1.340 1.799) 3.014 12.638 ( 0.178 0.312 0.086) 0.369 12.902 ( 0.595 2.993 -0.321) 3.069 12.953 ( -3.889 2.082 -3.042) 5.358 13.110 ( 1.576 -0.955 3.913) 4.325 13.134 ( -0.735 -1.117 1.789) 2.233 13.680 ( 1.765 -1.407 1.691) 2.820 13.697 ( 0.229 -1.066 1.254) 1.661 14.481 ( 1.977 -0.346 -1.408) 2.452 14.515 ( -1.199 -0.912 -3.648) 3.947 15.960 ( 3.391 -3.082 -1.491) 4.819 16.002 ( -0.473 -2.601 -1.956) 3.289 16.236 ( 1.562 1.521 2.663) 3.442 16.283 ( -2.459 2.393 3.182) 4.679 16.978 ( 2.413 -2.262 3.656) 4.930 17.015 ( -0.872 -1.691 3.879) 4.320 17.857 ( 0.172 0.559 8.271) 8.292 17.862 ( -0.535 -0.287 8.611) 8.632 17.926 ( 3.313 1.759 9.677) 10.379 17.992 ( -1.843 1.555 10.781) 11.048 18.078 ( 2.389 3.758 -2.049) 4.902 18.141 ( -2.483 3.663 -1.161) 4.575 18.232 ( 1.224 2.601 3.721) 4.702 18.276 ( -1.136 0.776 -0.023) 1.376 18.292 ( 0.867 0.376 -4.279) 4.382 18.306 ( -0.677 0.724 -5.295) 5.387 18.392 ( 1.241 0.299 -5.556) 5.701 18.460 ( -4.573 1.984 -3.210) 5.929 18.750 ( 1.491 -6.058 3.320) 7.068 18.800 ( -1.928 -8.231 5.069) 9.858 18.887 ( 3.666 -1.856 1.557) 4.394 18.990 ( -3.345 -1.157 7.626) 8.408 19.122 ( 0.996 -1.071 -2.858) 3.210 19.165 ( 0.723 1.590 0.116) 1.751 19.291 ( -0.891 5.600 -0.668) 5.710 19.348 ( -4.910 7.812 -1.464) 9.343 19.554 ( 6.053 -0.736 -2.462) 6.576 19.670 ( -4.111 2.538 -9.942) 11.054 19.905 ( 2.795 -6.957 -6.279) 9.780 19.973 ( -2.836 -4.864 -9.744) 11.254 ======================= Grid point 60 (25/27) ======================= q-point: ( 0.00 0.40 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 0.000 5.374 6.922) 8.763 1.176 ( 0.000 2.752 4.695) 5.442 1.333 ( 0.000 7.587 9.755) 12.358 1.338 ( 0.000 10.531 9.914) 14.464 1.518 ( 0.000 -5.474 4.037) 6.802 1.564 ( 0.000 -3.731 -4.038) 5.497 1.595 ( 0.000 6.535 -6.704) 9.362 1.653 ( 0.000 0.511 -7.142) 7.160 1.715 ( 0.000 -5.749 -6.756) 8.871 1.716 ( 0.000 -3.952 -6.404) 7.525 1.847 ( 0.000 -0.203 2.880) 2.887 1.901 ( 0.000 -5.271 -2.288) 5.746 2.084 ( 0.000 -0.256 1.431) 1.454 2.086 ( 0.000 0.710 1.347) 1.523 2.135 ( 0.000 -0.259 0.075) 0.269 2.137 ( 0.000 0.592 -0.059) 0.595 2.187 ( 0.000 -1.148 -1.506) 1.894 2.200 ( 0.000 -1.962 -2.332) 3.048 2.309 ( 0.000 2.342 3.673) 4.356 2.342 ( 0.000 3.059 4.173) 5.173 2.390 ( 0.000 -2.005 -0.676) 2.116 2.423 ( 0.000 -0.514 -0.418) 0.662 2.452 ( 0.000 1.677 -2.601) 3.095 2.473 ( 0.000 3.575 -0.589) 3.623 2.515 ( 0.000 4.886 9.575) 10.750 2.529 ( 0.000 1.517 7.067) 7.228 2.603 ( 0.000 -8.599 -2.192) 8.874 2.676 ( 0.000 -2.627 0.470) 2.669 2.729 ( 0.000 2.408 5.988) 6.454 2.801 ( 0.000 -3.600 1.554) 3.921 2.867 ( 0.000 3.213 0.629) 3.274 2.919 ( 0.000 -2.221 3.342) 4.012 2.955 ( 0.000 -0.177 0.002) 0.177 3.012 ( 0.000 3.534 -7.871) 8.628 3.047 ( 0.000 -5.463 -1.278) 5.610 3.147 ( 0.000 -4.408 -2.808) 5.226 3.276 ( 0.000 1.437 -3.469) 3.755 3.291 ( 0.000 1.297 -3.701) 3.922 3.368 ( 0.000 -3.223 3.038) 4.429 3.373 ( 0.000 -2.501 3.452) 4.262 3.498 ( 0.000 0.922 11.326) 11.364 3.511 ( 0.000 -0.189 10.139) 10.141 3.583 ( 0.000 3.349 7.590) 8.296 3.607 ( 0.000 0.812 3.538) 3.630 3.621 ( 0.000 1.392 0.534) 1.491 3.622 ( 0.000 3.665 1.983) 4.167 3.680 ( 0.000 -0.188 0.341) 0.390 3.727 ( 0.000 -2.510 -1.457) 2.903 3.976 ( 0.000 0.013 -0.030) 0.033 3.988 ( 0.000 -1.030 -1.485) 1.807 4.159 ( 0.000 1.470 -4.284) 4.529 4.166 ( 0.000 1.462 -4.315) 4.556 4.193 ( 0.000 0.300 0.604) 0.674 4.207 ( 0.000 -2.565 -0.179) 2.571 4.333 ( 0.000 2.502 0.864) 2.647 4.363 ( 0.000 -0.233 -1.384) 1.403 4.386 ( 0.000 3.953 3.965) 5.599 4.446 ( 0.000 2.358 2.068) 3.137 4.450 ( 0.000 -1.318 -0.595) 1.446 4.480 ( 0.000 -2.197 -1.354) 2.581 4.631 ( 0.000 0.138 4.460) 4.462 4.635 ( 0.000 0.047 1.865) 1.866 4.762 ( 0.000 1.356 1.031) 1.703 4.822 ( 0.000 -0.539 -0.037) 0.540 4.849 ( 0.000 -1.051 2.818) 3.008 4.859 ( 0.000 1.804 2.569) 3.139 4.904 ( 0.000 0.640 -3.009) 3.076 4.905 ( 0.000 2.179 1.126) 2.453 4.988 ( 0.000 1.819 0.240) 1.835 5.013 ( 0.000 1.972 -3.070) 3.648 5.027 ( 0.000 0.020 -0.731) 0.732 5.036 ( 0.000 -0.106 -5.529) 5.530 5.128 ( 0.000 0.743 -0.381) 0.835 5.147 ( 0.000 -0.489 -3.245) 3.281 5.224 ( 0.000 2.896 -0.990) 3.061 5.227 ( 0.000 -0.131 1.075) 1.083 5.263 ( 0.000 -0.545 5.363) 5.391 5.303 ( 0.000 -1.947 -0.270) 1.966 5.365 ( 0.000 1.498 -0.237) 1.517 5.384 ( 0.000 0.308 -1.893) 1.918 5.555 ( 0.000 0.920 6.268) 6.335 5.633 ( 0.000 -7.502 1.646) 7.681 5.714 ( 0.000 4.452 -1.773) 4.792 5.744 ( 0.000 8.093 -6.551) 10.412 5.807 ( 0.000 -3.447 0.125) 3.450 5.865 ( 0.000 -3.004 -0.963) 3.155 5.917 ( 0.000 -1.725 -0.797) 1.900 5.971 ( 0.000 -6.420 8.146) 10.372 6.007 ( 0.000 0.936 -2.826) 2.977 6.044 ( 0.000 0.507 1.285) 1.381 6.122 ( 0.000 0.215 -6.504) 6.507 6.134 ( 0.000 -2.936 -5.456) 6.196 6.303 ( 0.000 0.412 -0.624) 0.748 6.336 ( 0.000 -4.319 -3.134) 5.337 6.421 ( 0.000 -0.775 1.706) 1.874 6.453 ( 0.000 -2.059 -1.300) 2.435 6.723 ( 0.000 -0.514 0.091) 0.522 6.726 ( 0.000 1.360 -0.496) 1.448 6.820 ( 0.000 -2.469 3.650) 4.407 6.836 ( 0.000 0.479 1.534) 1.607 6.878 ( 0.000 -0.074 -2.553) 2.555 6.912 ( 0.000 -6.328 -5.114) 8.136 7.107 ( 0.000 1.699 -0.513) 1.775 7.130 ( 0.000 -2.012 -3.640) 4.159 7.180 ( 0.000 -0.366 0.464) 0.591 7.192 ( 0.000 -0.067 -0.586) 0.590 7.216 ( 0.000 -0.941 -3.857) 3.970 7.228 ( 0.000 -2.011 -4.277) 4.726 7.348 ( 0.000 2.814 -4.027) 4.913 7.386 ( 0.000 -0.938 -7.215) 7.275 7.496 ( 0.000 2.618 1.784) 3.168 7.502 ( 0.000 2.366 1.958) 3.071 7.685 ( 0.000 1.708 -2.907) 3.372 7.724 ( 0.000 -1.734 -5.565) 5.829 7.864 ( 0.000 -0.913 2.451) 2.615 7.875 ( 0.000 -1.707 1.452) 2.241 8.167 ( 0.000 1.942 2.639) 3.277 8.177 ( 0.000 1.177 1.735) 2.097 8.364 ( 0.000 1.644 4.170) 4.482 8.396 ( 0.000 -1.441 0.438) 1.506 8.689 ( 0.000 2.440 -0.401) 2.472 8.713 ( 0.000 0.433 -5.281) 5.299 8.816 ( 0.000 3.171 4.392) 5.417 8.866 ( 0.000 -1.332 -2.445) 2.785 8.935 ( 0.000 2.892 3.533) 4.566 8.972 ( 0.000 -0.228 0.784) 0.816 9.063 ( 0.000 -1.109 -0.431) 1.190 9.081 ( 0.000 -2.320 -1.534) 2.782 9.503 ( 0.000 -1.415 2.260) 2.667 9.505 ( 0.000 -1.811 2.125) 2.793 9.588 ( 0.000 1.841 2.941) 3.470 9.620 ( 0.000 -1.377 0.340) 1.418 9.872 ( 0.000 0.438 -1.586) 1.645 9.886 ( 0.000 0.221 0.141) 0.262 9.891 ( 0.000 -1.729 -0.085) 1.731 9.913 ( 0.000 -1.960 -5.438) 5.780 10.076 ( 0.000 6.966 6.068) 9.239 10.169 ( 0.000 5.848 -1.879) 6.142 10.204 ( 0.000 -3.694 3.951) 5.409 10.274 ( 0.000 -2.738 -2.116) 3.460 10.610 ( 0.000 -1.164 4.021) 4.186 10.634 ( 0.000 -3.326 1.896) 3.828 10.822 ( 0.000 -0.873 0.435) 0.975 10.846 ( 0.000 -3.023 -1.470) 3.362 11.007 ( 0.000 1.779 2.058) 2.720 11.023 ( 0.000 -0.138 0.726) 0.739 11.064 ( 0.000 1.857 0.092) 1.859 11.083 ( 0.000 -0.111 -1.261) 1.266 11.183 ( 0.000 2.305 6.272) 6.682 11.222 ( 0.000 0.234 4.036) 4.042 11.288 ( 0.000 -1.973 5.195) 5.557 11.333 ( 0.000 -3.944 2.572) 4.708 11.438 ( 0.000 1.516 1.579) 2.189 11.455 ( 0.000 0.258 1.051) 1.082 11.688 ( 0.000 1.985 0.154) 1.991 11.721 ( 0.000 -1.362 -1.569) 2.078 11.761 ( 0.000 1.159 -5.644) 5.762 11.806 ( 0.000 -2.783 -9.043) 9.462 11.964 ( 0.000 2.139 -2.808) 3.530 11.994 ( 0.000 -0.698 -4.717) 4.768 12.178 ( 0.000 0.043 -7.153) 7.153 12.189 ( 0.000 -1.170 -8.391) 8.472 12.505 ( 0.000 0.560 -0.426) 0.704 12.517 ( 0.000 -0.570 -1.672) 1.766 12.670 ( 0.000 3.587 4.360) 5.646 12.704 ( 0.000 0.558 2.376) 2.441 13.007 ( 0.000 2.370 -0.135) 2.374 13.039 ( 0.000 -0.757 0.734) 1.054 13.093 ( 0.000 0.686 1.136) 1.327 13.112 ( 0.000 -1.053 -3.482) 3.637 13.632 ( 0.000 0.659 1.391) 1.539 13.641 ( 0.000 -0.176 0.657) 0.680 14.477 ( 0.000 2.445 0.267) 2.459 14.516 ( 0.000 -1.310 -3.247) 3.501 15.869 ( 0.000 1.406 -0.340) 1.446 15.899 ( 0.000 -1.430 -3.064) 3.381 16.267 ( 0.000 -0.262 3.369) 3.379 16.273 ( 0.000 -0.769 2.722) 2.828 16.980 ( 0.000 1.007 3.870) 3.999 16.986 ( 0.000 0.483 3.382) 3.416 17.847 ( 0.000 -0.036 9.509) 9.509 17.859 ( 0.000 -1.822 9.215) 9.394 17.887 ( 0.000 1.919 7.215) 7.466 17.928 ( 0.000 -1.457 9.478) 9.589 17.979 ( 0.000 -0.129 -1.786) 1.790 18.043 ( 0.000 -5.755 -3.389) 6.679 18.267 ( 0.000 1.369 -0.580) 1.486 18.279 ( 0.000 0.317 -1.484) 1.518 18.315 ( 0.000 1.885 -3.432) 3.916 18.331 ( 0.000 0.424 -3.972) 3.995 18.584 ( 0.000 -0.563 0.833) 1.005 18.601 ( 0.000 -1.290 -0.794) 1.515 18.748 ( 0.000 4.021 5.310) 6.661 18.784 ( 0.000 3.086 4.673) 5.600 18.940 ( 0.000 4.080 5.393) 6.762 19.051 ( 0.000 -4.008 6.409) 7.559 19.088 ( 0.000 0.690 -5.491) 5.534 19.139 ( 0.000 -3.256 -1.083) 3.431 19.361 ( 0.000 0.929 -3.960) 4.067 19.411 ( 0.000 -4.009 -7.327) 8.352 19.502 ( 0.000 3.319 -5.169) 6.143 19.549 ( 0.000 -1.192 -8.313) 8.398 19.990 ( 0.000 0.518 -4.163) 4.195 19.995 ( 0.000 -0.546 -3.912) 3.950 ======================= Grid point 61 (26/27) ======================= q-point: ( 0.20 0.40 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -0.699 4.091 6.715) 7.894 1.214 ( 1.041 -0.207 1.696) 2.001 1.370 ( 0.414 6.236 2.815) 6.854 1.390 ( 3.628 10.546 9.154) 14.428 1.415 ( -4.093 1.465 4.352) 6.151 1.549 ( -3.404 -2.915 -3.944) 5.970 1.579 ( -0.827 -1.094 -2.190) 2.584 1.607 ( 2.629 -1.592 -4.573) 5.510 1.758 ( 3.972 -2.655 -3.352) 5.836 1.794 ( 4.131 -4.898 -4.929) 8.083 1.910 ( 4.204 -0.170 0.691) 4.264 1.938 ( 1.129 -2.326 -0.910) 2.741 2.049 ( -3.368 2.136 1.559) 4.282 2.066 ( -1.486 0.592 0.459) 1.664 2.088 ( -0.256 0.958 2.153) 2.371 2.190 ( 1.200 -1.529 -0.714) 2.071 2.238 ( 4.357 0.587 -1.851) 4.770 2.252 ( 1.245 0.150 2.050) 2.403 2.277 ( 0.375 -0.530 1.362) 1.509 2.309 ( -2.030 -1.172 1.251) 2.657 2.355 ( -1.029 1.291 -0.754) 1.815 2.388 ( -0.702 -2.444 1.687) 3.052 2.452 ( -0.570 2.282 -0.602) 2.428 2.483 ( 0.649 0.854 0.319) 1.119 2.534 ( 0.799 -2.845 3.751) 4.775 2.603 ( 0.380 -5.987 0.317) 6.008 2.607 ( 6.279 7.299 8.706) 12.981 2.705 ( 2.841 0.040 1.120) 3.054 2.730 ( 0.100 -0.176 3.460) 3.465 2.793 ( 0.263 -4.495 0.869) 4.586 2.910 ( 3.936 0.973 -0.816) 4.136 2.966 ( 3.046 -0.776 -0.292) 3.157 2.998 ( 4.674 2.158 -0.418) 5.165 3.031 ( 2.162 2.689 -2.853) 4.477 3.088 ( 2.741 -2.489 -1.222) 3.899 3.156 ( 0.333 -2.606 -0.248) 2.639 3.272 ( -2.795 -1.702 -2.058) 3.866 3.277 ( -0.019 -2.245 -2.273) 3.195 3.313 ( -0.478 1.651 -0.377) 1.760 3.369 ( -1.859 -3.273 1.464) 4.039 3.508 ( -1.922 3.585 8.149) 9.108 3.547 ( 0.693 -0.010 7.616) 7.647 3.554 ( -3.044 3.960 2.386) 5.535 3.589 ( -1.585 0.681 5.451) 5.717 3.599 ( -0.552 -0.067 7.215) 7.236 3.625 ( -0.947 -1.871 2.351) 3.150 3.682 ( 2.145 1.839 -0.603) 2.889 3.723 ( 1.178 -1.022 -0.080) 1.562 3.868 ( -9.417 1.512 -0.477) 9.549 3.913 ( -7.359 -2.621 -3.039) 8.382 4.087 ( -7.766 1.545 -1.888) 8.140 4.097 ( -6.961 0.602 -2.124) 7.303 4.184 ( 0.382 2.057 0.462) 2.142 4.221 ( -0.799 -1.771 -0.866) 2.127 4.257 ( -4.369 1.452 -0.304) 4.614 4.274 ( -5.502 -0.108 -1.814) 5.794 4.380 ( -2.331 0.389 2.367) 3.345 4.384 ( -4.857 2.566 0.903) 5.567 4.421 ( -3.001 -1.186 0.644) 3.291 4.453 ( -0.492 -1.803 0.552) 1.948 4.619 ( 0.476 2.353 5.159) 5.690 4.670 ( 2.480 -2.097 -0.349) 3.266 4.767 ( 0.740 2.614 -0.715) 2.809 4.793 ( -3.115 3.397 -2.635) 5.309 4.836 ( 1.184 -1.534 1.548) 2.480 4.851 ( -1.626 -0.320 -0.772) 1.829 4.932 ( 3.091 1.401 1.541) 3.727 4.945 ( 2.525 1.570 1.705) 3.428 4.980 ( -0.675 4.390 -0.903) 4.533 5.025 ( 0.708 -1.669 -2.012) 2.708 5.054 ( 2.002 -0.817 -0.361) 2.192 5.079 ( 2.306 -1.824 -4.127) 5.067 5.150 ( 2.397 2.002 2.731) 4.149 5.165 ( 2.052 0.969 0.442) 2.312 5.213 ( -0.298 4.403 2.703) 5.175 5.271 ( 3.580 0.866 -1.162) 3.862 5.282 ( 1.280 -1.364 3.990) 4.407 5.330 ( 2.242 -1.565 0.218) 2.743 5.381 ( 1.161 3.194 -1.222) 3.611 5.421 ( 1.885 -1.314 -0.874) 2.459 5.538 ( -1.962 0.424 3.104) 3.697 5.574 ( -1.429 -4.062 3.498) 5.548 5.731 ( 0.483 6.805 -6.199) 9.218 5.802 ( 0.280 1.039 4.248) 4.382 5.810 ( -1.186 -0.760 0.407) 1.466 5.870 ( 0.634 -4.784 -2.397) 5.388 5.921 ( -0.047 -0.531 2.715) 2.767 5.949 ( -2.293 0.457 -2.379) 3.336 5.982 ( 1.933 -2.926 1.704) 3.899 6.045 ( 0.738 -7.332 -3.954) 8.363 6.128 ( 1.378 -0.800 -7.480) 7.648 6.136 ( 1.301 -1.483 -7.794) 8.039 6.324 ( -0.439 -1.566 -1.489) 2.206 6.346 ( -0.441 -3.516 -2.488) 4.330 6.439 ( 2.624 2.953 2.946) 4.928 6.479 ( 2.246 -0.123 -1.001) 2.462 6.700 ( -1.347 -0.788 1.235) 1.990 6.725 ( -1.125 -1.370 0.753) 1.926 6.807 ( -0.430 -0.286 -0.235) 0.567 6.835 ( -0.443 -1.854 -0.036) 1.907 6.873 ( 1.483 0.802 0.491) 1.756 6.945 ( 0.657 -4.458 -3.985) 6.016 7.003 ( -7.747 -0.693 -2.253) 8.098 7.017 ( -6.417 -2.359 -2.820) 7.396 7.176 ( 0.647 2.479 0.230) 2.573 7.207 ( 0.466 0.960 -1.426) 1.781 7.250 ( 0.997 -2.041 0.066) 2.272 7.258 ( 0.992 -1.980 -3.029) 3.752 7.328 ( -0.680 1.607 -4.752) 5.062 7.378 ( -0.723 -2.907 -5.138) 5.947 7.554 ( 5.309 5.243 0.126) 7.463 7.603 ( 5.105 0.748 -0.592) 5.194 7.641 ( -1.668 2.074 -1.461) 3.036 7.702 ( 1.506 -2.864 -3.296) 4.619 7.944 ( 5.771 0.167 0.421) 5.788 7.969 ( 5.187 -1.957 0.218) 5.549 8.169 ( 0.882 4.037 2.119) 4.644 8.217 ( 2.791 -0.007 2.499) 3.747 8.335 ( -2.529 1.594 1.758) 3.468 8.364 ( -2.689 -1.269 -0.869) 3.098 8.694 ( 0.621 2.455 1.123) 2.770 8.725 ( 0.890 -0.376 -2.930) 3.085 8.790 ( -1.618 2.777 1.189) 3.427 8.835 ( -2.059 -1.284 -1.483) 2.844 8.872 ( -5.864 2.104 2.070) 6.565 8.902 ( -5.357 -0.983 0.514) 5.470 9.032 ( -4.249 0.025 -0.438) 4.271 9.041 ( -3.292 -0.531 -0.364) 3.355 9.505 ( 1.602 -0.022 2.983) 3.386 9.535 ( 3.271 -2.618 2.234) 4.748 9.609 ( 1.281 1.560 3.337) 3.900 9.633 ( 0.925 -0.835 1.513) 1.960 9.871 ( -0.083 1.067 -2.525) 2.742 9.885 ( 0.031 -0.080 0.690) 0.695 9.901 ( -0.025 -1.380 -1.566) 2.087 9.907 ( 0.021 -2.094 -4.900) 5.328 10.095 ( 1.768 5.680 5.263) 7.943 10.165 ( -0.016 4.947 -0.959) 5.039 10.204 ( -0.956 -3.630 3.280) 4.985 10.269 ( -0.322 -3.998 -1.092) 4.157 10.599 ( -0.737 -0.117 3.275) 3.359 10.628 ( -0.984 -2.798 1.742) 3.439 10.837 ( 2.094 0.356 0.043) 2.125 10.873 ( 2.764 -2.804 -0.760) 4.011 11.014 ( 0.672 1.979 2.233) 3.059 11.037 ( 1.481 -0.525 0.665) 1.706 11.088 ( 1.465 2.513 1.330) 3.199 11.120 ( 1.595 -0.798 0.704) 1.918 11.176 ( -0.390 2.687 4.550) 5.299 11.239 ( 1.445 -0.830 3.904) 4.244 11.284 ( -1.001 -1.662 3.270) 3.802 11.318 ( -0.533 -2.701 3.596) 4.529 11.419 ( -1.398 0.839 0.944) 1.884 11.433 ( -1.810 -0.123 0.798) 1.982 11.692 ( 0.565 1.251 -0.306) 1.407 11.719 ( -0.205 -1.443 -1.677) 2.221 11.759 ( -0.115 1.051 -5.067) 5.176 11.798 ( -0.749 -2.308 -7.775) 8.145 11.981 ( 1.356 1.701 -4.145) 4.681 12.001 ( 0.576 -0.206 -5.264) 5.299 12.170 ( -0.215 0.984 -7.353) 7.422 12.198 ( 0.373 -1.640 -6.518) 6.732 12.537 ( 2.693 1.470 -0.726) 3.153 12.557 ( 3.330 -0.574 -1.782) 3.821 12.656 ( -1.064 2.686 3.202) 4.313 12.680 ( -2.129 0.609 2.405) 3.269 12.993 ( -1.120 3.631 -1.080) 3.950 13.047 ( -0.518 -1.490 -1.069) 1.905 13.070 ( -0.929 1.554 2.093) 2.768 13.109 ( -0.391 -1.982 -0.193) 2.029 13.640 ( 0.881 0.680 1.626) 1.970 13.658 ( 1.090 -1.010 1.056) 1.823 14.475 ( -0.034 1.821 -1.212) 2.188 14.509 ( -0.604 -1.479 -3.445) 3.797 15.880 ( 1.540 1.472 -1.084) 2.390 15.928 ( 1.634 -2.920 -1.827) 3.812 16.257 ( 0.288 2.050 2.979) 3.628 16.301 ( 1.265 -1.914 3.487) 4.174 16.956 ( -1.023 1.715 3.356) 3.905 16.992 ( -0.380 -1.594 3.645) 3.996 17.855 ( 0.620 -0.136 9.035) 9.057 17.857 ( 0.124 -0.540 8.943) 8.961 17.910 ( 2.345 2.841 8.391) 9.164 17.961 ( 2.703 -1.219 8.459) 8.964 18.032 ( 4.696 0.211 -0.617) 4.741 18.093 ( 4.135 -4.698 -1.839) 6.523 18.266 ( -0.125 1.712 0.200) 1.729 18.285 ( 0.448 -0.058 -2.163) 2.209 18.320 ( 0.608 1.232 -3.112) 3.402 18.333 ( 0.213 0.019 -4.100) 4.105 18.515 ( -4.245 6.644 -0.815) 7.926 18.615 ( -1.365 -2.722 -0.283) 3.058 18.695 ( -4.256 -0.840 3.829) 5.786 18.700 ( -6.646 -1.900 3.548) 7.769 18.921 ( -2.342 4.335 -0.527) 4.956 19.018 ( -2.877 -3.102 4.429) 6.125 19.101 ( 0.300 0.645 -1.173) 1.372 19.132 ( 2.541 -0.523 1.065) 2.804 19.371 ( -0.936 0.200 -0.927) 1.333 19.399 ( 3.406 -2.406 -0.817) 4.250 19.554 ( 2.477 6.106 -4.694) 8.090 19.663 ( 7.005 -4.032 -9.662) 12.597 19.878 ( -8.471 2.376 -6.572) 10.982 19.951 ( -4.719 -3.931 -6.906) 9.242 ======================= Grid point 62 (27/27) ======================= q-point: ( 0.40 0.40 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( -3.433 -0.857 1.995) 4.062 1.115 ( -5.895 -3.042 0.090) 6.634 1.400 ( 4.606 7.032 1.357) 8.515 1.441 ( 1.638 0.990 5.083) 5.432 1.461 ( 1.489 8.864 2.533) 9.338 1.486 ( -1.995 3.740 2.414) 4.878 1.610 ( 1.144 -2.316 -0.570) 2.645 1.626 ( -0.473 -1.415 -2.030) 2.520 1.835 ( 2.544 -2.156 -3.374) 4.744 1.849 ( 0.997 -2.624 -4.092) 4.962 1.920 ( -1.736 -1.766 -0.982) 2.665 1.930 ( -2.077 -2.037 -1.835) 3.440 2.040 ( 3.420 3.275 3.470) 5.870 2.092 ( 2.602 -0.993 2.810) 3.956 2.111 ( 3.501 1.285 4.489) 5.836 2.183 ( -0.944 3.246 0.367) 3.400 2.218 ( -1.202 -2.195 3.528) 4.326 2.240 ( -4.799 -0.424 -0.571) 4.852 2.298 ( 1.270 -2.775 2.110) 3.710 2.320 ( 0.476 0.285 1.593) 1.687 2.345 ( -1.491 -4.137 -0.637) 4.444 2.358 ( -2.410 -4.970 2.785) 6.186 2.516 ( 4.309 2.113 0.739) 4.856 2.542 ( 0.056 -0.216 3.045) 3.054 2.561 ( 5.060 -0.222 -0.027) 5.065 2.596 ( 0.648 -2.626 -1.296) 2.999 2.715 ( -0.232 1.634 2.395) 2.909 2.718 ( -0.151 0.979 1.044) 1.439 2.820 ( 10.928 3.123 5.319) 12.549 2.871 ( 6.856 -1.921 -0.313) 7.127 2.970 ( -0.694 0.610 -1.379) 1.660 3.021 ( -2.747 -2.463 0.206) 3.695 3.064 ( 1.832 1.003 2.022) 2.907 3.100 ( 3.929 0.278 -3.753) 5.441 3.133 ( 3.825 2.993 -0.663) 4.902 3.163 ( 0.669 -0.326 3.184) 3.270 3.248 ( 1.809 -0.728 -0.797) 2.107 3.279 ( -0.630 -1.455 -0.440) 1.645 3.307 ( -3.170 -2.076 -2.612) 4.602 3.333 ( 0.093 -2.000 -3.505) 4.036 3.401 ( -4.265 4.667 1.644) 6.533 3.473 ( -5.818 -1.157 1.602) 6.144 3.516 ( -0.644 2.415 2.437) 3.491 3.567 ( 0.489 0.008 3.382) 3.417 3.590 ( -0.645 0.881 7.006) 7.091 3.603 ( -0.752 -1.685 4.759) 5.104 3.627 ( -9.644 2.089 -0.068) 9.868 3.698 ( -9.592 -3.274 -4.148) 10.951 3.788 ( 4.643 1.549 2.715) 5.597 3.816 ( 6.019 -0.887 3.543) 7.041 3.917 ( -6.847 2.350 0.047) 7.240 3.959 ( -6.704 -1.562 -0.188) 6.886 4.143 ( -1.974 1.673 0.330) 2.609 4.158 ( -2.931 0.444 -0.327) 2.982 4.234 ( 1.554 0.956 0.028) 1.825 4.249 ( 0.400 -0.872 -0.511) 1.087 4.291 ( -3.438 6.105 -0.024) 7.006 4.295 ( -3.619 2.612 -0.439) 4.484 4.404 ( 0.674 -5.864 -0.060) 5.903 4.435 ( -1.758 -6.531 0.081) 6.764 4.657 ( 2.734 4.082 2.991) 5.752 4.712 ( -1.639 1.242 -0.990) 2.283 4.746 ( 2.374 2.095 0.321) 3.182 4.801 ( -0.488 -0.154 -3.748) 3.783 4.820 ( 0.678 1.399 -2.915) 3.304 4.854 ( -0.553 -1.372 -1.067) 1.824 4.953 ( -0.524 4.317 0.162) 4.352 4.961 ( -0.849 3.528 -0.887) 3.736 5.006 ( 2.748 1.702 3.260) 4.591 5.036 ( -0.035 -1.049 1.631) 1.940 5.084 ( 1.276 -0.556 1.305) 1.908 5.105 ( 0.056 -2.005 0.061) 2.006 5.199 ( 1.081 4.920 3.672) 6.233 5.208 ( 0.929 2.418 4.221) 4.953 5.244 ( 4.052 2.673 3.282) 5.859 5.297 ( -0.310 0.503 3.123) 3.179 5.332 ( 1.755 -0.795 1.795) 2.634 5.357 ( -0.500 -1.324 2.065) 2.503 5.420 ( 2.490 2.903 -2.006) 4.319 5.436 ( 0.604 0.443 -1.163) 1.384 5.526 ( 1.273 -2.069 1.372) 2.790 5.562 ( -1.087 -4.444 2.101) 5.034 5.705 ( -2.563 0.586 -0.114) 2.632 5.726 ( -4.133 -1.857 3.644) 5.815 5.800 ( 1.789 2.360 -0.161) 2.965 5.854 ( -2.475 -0.786 1.947) 3.245 5.909 ( -0.204 -2.281 -6.624) 7.008 5.926 ( -1.115 -1.797 -7.737) 8.021 6.058 ( 2.954 -3.018 -0.196) 4.227 6.071 ( 1.108 -4.413 -2.776) 5.330 6.189 ( 4.299 -1.650 -7.654) 8.932 6.203 ( 4.204 -2.767 -8.746) 10.091 6.276 ( -3.158 0.082 -2.372) 3.951 6.300 ( -3.629 -2.480 -3.519) 5.631 6.502 ( 2.394 3.650 2.137) 4.861 6.517 ( 0.902 2.464 0.865) 2.763 6.683 ( -0.150 -2.685 2.273) 3.521 6.694 ( -1.229 -3.053 2.381) 4.062 6.813 ( 0.889 0.800 -1.414) 1.852 6.840 ( 0.533 -0.956 -0.610) 1.253 6.863 ( -4.019 -0.314 -1.090) 4.176 6.869 ( -3.418 -0.792 -1.062) 3.666 6.931 ( 0.745 -2.066 -1.409) 2.609 6.955 ( -1.170 -3.955 -2.801) 4.985 7.192 ( 0.618 2.930 -0.565) 3.047 7.203 ( -0.436 2.944 -2.043) 3.609 7.262 ( 0.327 -3.766 0.468) 3.810 7.266 ( -0.033 -2.857 -1.689) 3.319 7.329 ( 0.518 -0.779 -5.156) 5.240 7.350 ( -1.530 -2.832 -4.855) 5.825 7.639 ( 2.685 3.679 0.322) 4.565 7.650 ( 1.428 3.806 0.689) 4.123 7.698 ( 4.369 0.961 -2.447) 5.099 7.748 ( 0.263 -2.025 -1.578) 2.580 8.034 ( 2.699 -0.355 -0.034) 2.723 8.040 ( 1.784 -0.753 -0.605) 2.029 8.191 ( 1.265 3.302 1.164) 3.723 8.240 ( -2.083 -0.952 2.712) 3.550 8.293 ( -0.215 2.402 -1.099) 2.650 8.313 ( -1.707 0.524 -2.642) 3.189 8.717 ( 1.436 1.771 1.707) 2.848 8.739 ( -0.234 -0.095 -0.683) 0.728 8.773 ( -1.127 1.120 0.939) 1.846 8.792 ( 1.439 1.121 -0.553) 1.907 8.799 ( -2.857 -0.893 -0.187) 3.000 8.818 ( -0.495 -1.047 0.725) 1.366 8.928 ( -4.812 0.839 -0.570) 4.917 8.938 ( -5.326 -0.058 -0.926) 5.407 9.571 ( 3.209 1.056 3.198) 4.652 9.592 ( 0.971 -0.784 2.408) 2.712 9.634 ( 1.618 1.299 4.926) 5.345 9.654 ( 0.656 -0.368 4.103) 4.172 9.868 ( 0.026 0.589 -3.387) 3.438 9.880 ( -0.841 0.241 -3.563) 3.669 9.898 ( 0.679 -0.621 -1.872) 2.085 9.912 ( -0.242 -1.041 -1.465) 1.814 10.112 ( 0.508 1.413 2.013) 2.512 10.154 ( -3.210 -2.808 1.700) 4.591 10.202 ( 3.131 1.696 1.415) 3.831 10.254 ( -1.600 -3.381 0.964) 3.863 10.593 ( 0.230 0.032 2.158) 2.171 10.605 ( -0.921 -1.053 1.442) 2.009 10.900 ( 3.134 1.340 -0.072) 3.409 10.926 ( 1.169 -0.999 -0.331) 1.573 11.035 ( 1.532 2.392 4.416) 5.251 11.067 ( -0.388 0.008 5.832) 5.845 11.104 ( 2.091 1.040 0.033) 2.335 11.139 ( 0.992 -1.642 1.213) 2.269 11.155 ( -1.744 1.394 0.341) 2.258 11.200 ( -4.404 -2.671 0.444) 5.170 11.301 ( 2.332 2.065 4.018) 5.084 11.328 ( 0.287 -0.405 2.609) 2.656 11.393 ( -0.823 -1.177 2.497) 2.881 11.402 ( -1.057 -1.268 0.974) 1.917 11.714 ( 1.238 -0.544 -0.571) 1.468 11.719 ( 0.352 -0.998 -1.060) 1.498 11.755 ( -0.137 0.749 -5.632) 5.684 11.774 ( -1.577 -1.036 -6.460) 6.730 12.006 ( 0.865 1.017 -5.874) 6.024 12.012 ( 0.253 0.508 -6.136) 6.162 12.178 ( 0.933 0.987 -5.942) 6.096 12.197 ( -0.611 -0.742 -5.299) 5.385 12.588 ( 1.994 2.876 -0.114) 3.502 12.619 ( 1.436 0.787 -2.046) 2.621 12.633 ( -1.456 0.420 2.351) 2.798 12.643 ( -0.159 0.115 0.581) 0.613 12.976 ( -0.052 3.816 -1.621) 4.147 13.001 ( -2.379 1.994 -2.142) 3.772 13.082 ( 0.987 -1.335 3.409) 3.792 13.099 ( -0.618 -2.235 2.318) 3.279 13.661 ( 0.971 -0.273 1.948) 2.193 13.671 ( 0.059 -1.195 1.689) 2.069 14.481 ( 0.634 0.402 -3.162) 3.250 14.496 ( -0.693 -0.962 -3.867) 4.044 15.919 ( 1.779 -0.614 -1.072) 2.166 15.942 ( -0.345 -2.719 -1.223) 3.001 16.281 ( 1.742 2.395 3.349) 4.471 16.309 ( -0.629 -0.107 3.699) 3.754 16.951 ( 0.571 -0.150 3.289) 3.342 16.973 ( -1.279 -2.066 3.470) 4.236 17.863 ( 0.381 0.258 8.652) 8.664 17.866 ( 0.244 0.159 8.570) 8.575 17.973 ( 3.220 2.479 10.254) 11.030 18.005 ( 0.685 -0.462 10.290) 10.323 18.136 ( 4.310 1.942 -0.275) 4.736 18.164 ( 1.788 -0.736 -0.629) 2.033 18.267 ( 0.641 1.283 -0.215) 1.450 18.287 ( -0.546 -0.388 -2.122) 2.225 18.327 ( 0.250 1.963 -2.863) 3.481 18.342 ( -0.233 1.044 -3.222) 3.395 18.446 ( -0.718 6.374 -2.433) 6.860 18.516 ( -6.286 3.234 -1.005) 7.140 18.621 ( -0.922 -7.210 1.490) 7.420 18.631 ( -1.768 -6.642 1.345) 7.003 18.873 ( -0.590 0.786 -2.342) 2.540 18.927 ( -5.001 -4.074 -0.239) 6.455 19.159 ( 4.004 3.166 6.585) 8.332 19.192 ( 1.467 0.240 7.272) 7.423 19.394 ( 3.618 5.418 -1.138) 6.613 19.500 ( 4.794 -2.637 -8.861) 10.414 19.513 ( -4.258 6.396 7.036) 10.418 19.667 ( -8.646 -5.750 -2.643) 10.714 19.804 ( 3.780 0.270 -15.140) 15.607 19.869 ( -2.840 -4.871 -14.122) 15.206 =================== 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 3/25500 10.0 143.424 111.371 136.240 0.000 0.000 -0.000 3/25500 20.0 15.697 15.375 16.687 0.000 0.000 0.000 3/25500 30.0 5.876 6.128 6.599 0.000 0.000 0.000 3/25500 40.0 3.338 3.538 3.812 0.000 0.000 0.000 3/25500 50.0 2.292 2.432 2.630 0.000 0.000 0.000 3/25500 60.0 1.743 1.843 2.005 0.000 0.000 0.000 3/25500 70.0 1.410 1.485 1.628 0.000 0.000 0.000 3/25500 80.0 1.188 1.247 1.380 0.000 0.000 0.000 3/25500 90.0 1.029 1.077 1.205 0.000 0.000 0.000 3/25500 100.0 0.911 0.950 1.076 0.000 0.000 0.000 3/25500 110.0 0.819 0.852 0.977 0.000 0.000 0.000 3/25500 120.0 0.745 0.774 0.899 0.000 0.000 0.000 3/25500 130.0 0.684 0.710 0.835 0.000 0.000 0.000 3/25500 140.0 0.634 0.656 0.782 0.000 0.000 0.000 3/25500 150.0 0.591 0.611 0.737 0.000 0.000 0.000 3/25500 160.0 0.553 0.572 0.698 0.000 0.000 0.000 3/25500 170.0 0.521 0.538 0.664 0.000 0.000 0.000 3/25500 180.0 0.493 0.508 0.634 0.000 0.000 0.000 3/25500 190.0 0.467 0.482 0.607 0.000 0.000 0.000 3/25500 200.0 0.445 0.458 0.583 0.000 0.000 0.000 3/25500 210.0 0.424 0.437 0.560 0.000 0.000 0.000 3/25500 220.0 0.406 0.417 0.540 0.000 0.000 0.000 3/25500 230.0 0.389 0.400 0.521 0.000 0.000 0.000 3/25500 240.0 0.374 0.384 0.504 0.000 0.000 0.000 3/25500 250.0 0.359 0.369 0.488 0.000 0.000 0.000 3/25500 260.0 0.346 0.356 0.473 0.000 0.000 0.000 3/25500 270.0 0.334 0.343 0.459 0.000 0.000 0.000 3/25500 280.0 0.323 0.331 0.445 0.000 0.000 0.000 3/25500 290.0 0.312 0.320 0.433 0.000 0.000 0.000 3/25500 300.0 0.302 0.310 0.421 0.000 0.000 0.000 3/25500 310.0 0.293 0.301 0.410 0.000 0.000 0.000 3/25500 320.0 0.284 0.292 0.399 0.000 0.000 0.000 3/25500 330.0 0.276 0.283 0.389 0.000 0.000 0.000 3/25500 340.0 0.269 0.275 0.379 0.000 0.000 0.000 3/25500 350.0 0.261 0.268 0.370 0.000 0.000 0.000 3/25500 360.0 0.254 0.261 0.361 0.000 0.000 0.000 3/25500 370.0 0.248 0.254 0.353 0.000 0.000 0.000 3/25500 380.0 0.242 0.248 0.345 0.000 0.000 0.000 3/25500 390.0 0.236 0.241 0.337 0.000 0.000 0.000 3/25500 400.0 0.230 0.236 0.330 0.000 0.000 0.000 3/25500 410.0 0.225 0.230 0.323 0.000 0.000 0.000 3/25500 420.0 0.220 0.225 0.316 0.000 0.000 0.000 3/25500 430.0 0.215 0.220 0.310 0.000 0.000 0.000 3/25500 440.0 0.210 0.215 0.303 0.000 0.000 0.000 3/25500 450.0 0.206 0.210 0.297 0.000 0.000 0.000 3/25500 460.0 0.201 0.206 0.292 0.000 0.000 0.000 3/25500 470.0 0.197 0.202 0.286 0.000 0.000 0.000 3/25500 480.0 0.193 0.198 0.281 0.000 0.000 0.000 3/25500 490.0 0.189 0.194 0.276 0.000 0.000 0.000 3/25500 500.0 0.186 0.190 0.271 0.000 0.000 0.000 3/25500 510.0 0.182 0.186 0.266 0.000 0.000 0.000 3/25500 520.0 0.179 0.183 0.261 0.000 0.000 0.000 3/25500 530.0 0.176 0.180 0.257 0.000 0.000 0.000 3/25500 540.0 0.172 0.176 0.252 0.000 0.000 0.000 3/25500 550.0 0.169 0.173 0.248 0.000 0.000 0.000 3/25500 560.0 0.166 0.170 0.244 0.000 0.000 0.000 3/25500 570.0 0.164 0.167 0.240 0.000 0.000 0.000 3/25500 580.0 0.161 0.165 0.236 0.000 0.000 0.000 3/25500 590.0 0.158 0.162 0.233 0.000 0.000 0.000 3/25500 600.0 0.156 0.159 0.229 0.000 0.000 0.000 3/25500 610.0 0.153 0.157 0.225 0.000 0.000 0.000 3/25500 620.0 0.151 0.154 0.222 0.000 0.000 0.000 3/25500 630.0 0.148 0.152 0.219 0.000 0.000 0.000 3/25500 640.0 0.146 0.149 0.216 0.000 0.000 0.000 3/25500 650.0 0.144 0.147 0.212 0.000 0.000 0.000 3/25500 660.0 0.142 0.145 0.209 0.000 0.000 0.000 3/25500 670.0 0.140 0.143 0.206 0.000 0.000 0.000 3/25500 680.0 0.138 0.141 0.204 0.000 0.000 0.000 3/25500 690.0 0.136 0.139 0.201 0.000 0.000 0.000 3/25500 700.0 0.134 0.137 0.198 0.000 0.000 0.000 3/25500 710.0 0.132 0.135 0.195 0.000 0.000 0.000 3/25500 720.0 0.130 0.133 0.193 0.000 0.000 0.000 3/25500 730.0 0.128 0.131 0.190 0.000 0.000 0.000 3/25500 740.0 0.127 0.130 0.188 0.000 0.000 0.000 3/25500 750.0 0.125 0.128 0.186 0.000 0.000 0.000 3/25500 760.0 0.123 0.126 0.183 0.000 0.000 0.000 3/25500 770.0 0.122 0.125 0.181 0.000 0.000 0.000 3/25500 780.0 0.120 0.123 0.179 0.000 0.000 0.000 3/25500 790.0 0.119 0.122 0.177 0.000 0.000 0.000 3/25500 800.0 0.117 0.120 0.174 0.000 0.000 0.000 3/25500 810.0 0.116 0.119 0.172 0.000 0.000 0.000 3/25500 820.0 0.115 0.117 0.170 0.000 0.000 0.000 3/25500 830.0 0.113 0.116 0.168 0.000 0.000 0.000 3/25500 840.0 0.112 0.114 0.166 0.000 0.000 0.000 3/25500 850.0 0.111 0.113 0.165 0.000 0.000 0.000 3/25500 860.0 0.109 0.112 0.163 0.000 0.000 0.000 3/25500 870.0 0.108 0.111 0.161 0.000 0.000 0.000 3/25500 880.0 0.107 0.109 0.159 0.000 0.000 0.000 3/25500 890.0 0.106 0.108 0.157 0.000 0.000 0.000 3/25500 900.0 0.105 0.107 0.156 0.000 0.000 0.000 3/25500 910.0 0.103 0.106 0.154 0.000 0.000 0.000 3/25500 920.0 0.102 0.105 0.152 0.000 0.000 0.000 3/25500 930.0 0.101 0.104 0.151 0.000 0.000 0.000 3/25500 940.0 0.100 0.102 0.149 0.000 0.000 0.000 3/25500 950.0 0.099 0.101 0.148 0.000 0.000 0.000 3/25500 960.0 0.098 0.100 0.146 0.000 0.000 0.000 3/25500 970.0 0.097 0.099 0.145 0.000 0.000 0.000 3/25500 980.0 0.096 0.098 0.143 0.000 0.000 0.000 3/25500 990.0 0.095 0.097 0.142 0.000 0.000 0.000 3/25500 1000.0 0.094 0.096 0.141 0.000 0.000 0.000 3/25500 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:57:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|