----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:09:04]------------------------- 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: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.754734330000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.075824230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.450299409999998 Atomic positions (fractional): *1 K 0.54956313363148 0.25000000000000 0.84721871880009 39.098 2 K 0.45043686636852 0.75000000000000 0.15278128119991 39.098 3 K 0.04956313363148 0.25000000000000 0.65278128119991 39.098 4 K 0.95043686636852 0.75000000000000 0.34721871880009 39.098 *5 K 0.84250125563864 0.25000000000000 0.11396566251614 39.098 6 K 0.15749874436136 0.75000000000000 0.88603433748386 39.098 7 K 0.34250125563864 0.25000000000000 0.38603433748386 39.098 8 K 0.65749874436136 0.75000000000000 0.61396566251614 39.098 *9 Se 0.78142776093600 0.75000000000000 0.11627372158020 78.960 10 Se 0.28142776093601 0.75000000000000 0.38372627841980 78.960 11 Se 0.71857223906400 0.25000000000000 0.61627372158020 78.960 *12 Se 0.98163597404623 0.25000000000000 0.38414149114240 78.960 13 Se 0.48163597404622 0.25000000000000 0.11585850885760 78.960 14 Se 0.51836402595377 0.75000000000000 0.88414149114240 78.960 *15 Se 0.64280910104763 0.51207170395892 0.35884060953238 78.960 16 Se 0.01836402595377 0.75000000000000 0.61585850885760 78.960 17 Se 0.14280910104763 0.98792829604108 0.14115939046762 78.960 18 Se 0.85719089895237 0.48792829604108 0.85884060953238 78.960 19 Se 0.64280910104763 0.98792829604108 0.35884060953238 78.960 20 Se 0.35719089895237 0.01207170395892 0.64115939046762 78.960 21 Se 0.85719089895237 0.01207170395892 0.85884060953238 78.960 22 Se 0.14280910104763 0.51207170395892 0.14115939046762 78.960 23 Se 0.35719089895237 0.48792829604108 0.64115939046762 78.960 24 Se 0.21857223906400 0.25000000000000 0.88372627841980 78.960 *25 W 0.24965642342754 0.25000000000000 0.06870533608530 183.840 26 W 0.25034357657246 0.75000000000000 0.56870533608530 183.840 27 W 0.74965642342754 0.25000000000000 0.43129466391470 183.840 28 W 0.75034357657246 0.75000000000000 0.93129466391470 183.840 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.754734330000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.075824230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.450299409999998 Atomic positions (fractional): *1 K 0.54956313363148 0.25000000000000 0.84721871880009 39.098 > 1 2 K 0.45043686636852 0.75000000000000 0.15278128119991 39.098 > 2 3 K 0.04956313363148 0.25000000000000 0.65278128119991 39.098 > 3 4 K 0.95043686636852 0.75000000000000 0.34721871880009 39.098 > 4 *5 K 0.84250125563864 0.25000000000000 0.11396566251614 39.098 > 5 6 K 0.15749874436136 0.75000000000000 0.88603433748386 39.098 > 6 7 K 0.34250125563864 0.25000000000000 0.38603433748386 39.098 > 7 8 K 0.65749874436136 0.75000000000000 0.61396566251614 39.098 > 8 *9 Se 0.78142776093600 0.75000000000000 0.11627372158020 78.960 > 9 10 Se 0.28142776093601 0.75000000000000 0.38372627841980 78.960 > 10 11 Se 0.71857223906400 0.25000000000000 0.61627372158020 78.960 > 11 *12 Se 0.98163597404623 0.25000000000000 0.38414149114240 78.960 > 12 13 Se 0.48163597404622 0.25000000000000 0.11585850885760 78.960 > 13 14 Se 0.51836402595377 0.75000000000000 0.88414149114240 78.960 > 14 *15 Se 0.64280910104763 0.51207170395892 0.35884060953238 78.960 > 15 16 Se 0.01836402595377 0.75000000000000 0.61585850885760 78.960 > 16 17 Se 0.14280910104763 0.98792829604108 0.14115939046762 78.960 > 17 18 Se 0.85719089895237 0.48792829604108 0.85884060953238 78.960 > 18 19 Se 0.64280910104763 0.98792829604108 0.35884060953238 78.960 > 19 20 Se 0.35719089895237 0.01207170395892 0.64115939046762 78.960 > 20 21 Se 0.85719089895237 0.01207170395892 0.85884060953238 78.960 > 21 22 Se 0.14280910104763 0.51207170395892 0.14115939046762 78.960 > 22 23 Se 0.35719089895237 0.48792829604108 0.64115939046762 78.960 > 23 24 Se 0.21857223906400 0.25000000000000 0.88372627841980 78.960 > 24 *25 W 0.24965642342754 0.25000000000000 0.06870533608530 183.840 > 25 26 W 0.25034357657246 0.75000000000000 0.56870533608530 183.840 > 26 27 W 0.74965642342754 0.25000000000000 0.43129466391470 183.840 > 27 28 W 0.75034357657246 0.75000000000000 0.93129466391470 183.840 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.509468660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.151648460000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.450299409999998 Atomic positions (fractional): *1 K 0.27478156681574 0.12500000000000 0.84721871880009 39.098 > 1 2 K 0.77478156681574 0.12500000000000 0.84721871880009 39.098 > 1 3 K 0.27478156681574 0.62500000000000 0.84721871880009 39.098 > 1 4 K 0.77478156681574 0.62500000000000 0.84721871880009 39.098 > 1 5 K 0.22521843318426 0.37500000000000 0.15278128119991 39.098 > 2 6 K 0.72521843318426 0.37500000000000 0.15278128119991 39.098 > 2 7 K 0.22521843318426 0.87500000000000 0.15278128119991 39.098 > 2 8 K 0.72521843318426 0.87500000000000 0.15278128119991 39.098 > 2 9 K 0.02478156681574 0.12500000000000 0.65278128119991 39.098 > 3 10 K 0.52478156681574 0.12500000000000 0.65278128119991 39.098 > 3 11 K 0.02478156681574 0.62500000000000 0.65278128119991 39.098 > 3 12 K 0.52478156681574 0.62500000000000 0.65278128119991 39.098 > 3 13 K 0.47521843318426 0.37500000000000 0.34721871880009 39.098 > 4 14 K 0.97521843318426 0.37500000000000 0.34721871880009 39.098 > 4 15 K 0.47521843318426 0.87500000000000 0.34721871880009 39.098 > 4 16 K 0.97521843318426 0.87500000000000 0.34721871880009 39.098 > 4 *17 K 0.42125062781932 0.12500000000000 0.11396566251614 39.098 > 5 18 K 0.92125062781932 0.12500000000000 0.11396566251614 39.098 > 5 19 K 0.42125062781932 0.62500000000000 0.11396566251614 39.098 > 5 20 K 0.92125062781932 0.62500000000000 0.11396566251614 39.098 > 5 21 K 0.07874937218068 0.37500000000000 0.88603433748386 39.098 > 6 22 K 0.57874937218068 0.37500000000000 0.88603433748386 39.098 > 6 23 K 0.07874937218068 0.87500000000000 0.88603433748386 39.098 > 6 24 K 0.57874937218068 0.87500000000000 0.88603433748386 39.098 > 6 25 K 0.17125062781932 0.12500000000000 0.38603433748386 39.098 > 7 26 K 0.67125062781932 0.12500000000000 0.38603433748386 39.098 > 7 27 K 0.17125062781932 0.62500000000000 0.38603433748386 39.098 > 7 28 K 0.67125062781932 0.62500000000000 0.38603433748386 39.098 > 7 29 K 0.32874937218068 0.37500000000000 0.61396566251614 39.098 > 8 30 K 0.82874937218068 0.37500000000000 0.61396566251614 39.098 > 8 31 K 0.32874937218068 0.87500000000000 0.61396566251614 39.098 > 8 32 K 0.82874937218068 0.87500000000000 0.61396566251614 39.098 > 8 *33 Se 0.39071388046800 0.37500000000000 0.11627372158020 78.960 > 9 34 Se 0.89071388046800 0.37500000000000 0.11627372158020 78.960 > 9 35 Se 0.39071388046800 0.87500000000000 0.11627372158020 78.960 > 9 36 Se 0.89071388046800 0.87500000000000 0.11627372158020 78.960 > 9 37 Se 0.14071388046800 0.37500000000000 0.38372627841980 78.960 > 10 38 Se 0.64071388046800 0.37500000000000 0.38372627841980 78.960 > 10 39 Se 0.14071388046800 0.87500000000000 0.38372627841980 78.960 > 10 40 Se 0.64071388046800 0.87500000000000 0.38372627841980 78.960 > 10 41 Se 0.35928611953200 0.12500000000000 0.61627372158020 78.960 > 11 42 Se 0.85928611953200 0.12500000000000 0.61627372158020 78.960 > 11 43 Se 0.35928611953200 0.62500000000000 0.61627372158020 78.960 > 11 44 Se 0.85928611953200 0.62500000000000 0.61627372158020 78.960 > 11 *45 Se 0.49081798702311 0.12500000000000 0.38414149114240 78.960 > 12 46 Se 0.99081798702311 0.12500000000000 0.38414149114240 78.960 > 12 47 Se 0.49081798702311 0.62500000000000 0.38414149114240 78.960 > 12 48 Se 0.99081798702311 0.62500000000000 0.38414149114240 78.960 > 12 49 Se 0.24081798702311 0.12500000000000 0.11585850885760 78.960 > 13 50 Se 0.74081798702311 0.12500000000000 0.11585850885760 78.960 > 13 51 Se 0.24081798702311 0.62500000000000 0.11585850885760 78.960 > 13 52 Se 0.74081798702311 0.62500000000000 0.11585850885760 78.960 > 13 53 Se 0.25918201297689 0.37500000000000 0.88414149114240 78.960 > 14 54 Se 0.75918201297689 0.37500000000000 0.88414149114240 78.960 > 14 55 Se 0.25918201297689 0.87500000000000 0.88414149114240 78.960 > 14 56 Se 0.75918201297689 0.87500000000000 0.88414149114240 78.960 > 14 *57 Se 0.32140455052381 0.25603585197946 0.35884060953238 78.960 > 15 58 Se 0.82140455052381 0.25603585197946 0.35884060953238 78.960 > 15 59 Se 0.32140455052381 0.75603585197946 0.35884060953238 78.960 > 15 60 Se 0.82140455052381 0.75603585197946 0.35884060953238 78.960 > 15 61 Se 0.00918201297689 0.37500000000000 0.61585850885760 78.960 > 16 62 Se 0.50918201297689 0.37500000000000 0.61585850885760 78.960 > 16 63 Se 0.00918201297689 0.87500000000000 0.61585850885760 78.960 > 16 64 Se 0.50918201297689 0.87500000000000 0.61585850885760 78.960 > 16 65 Se 0.07140455052381 0.49396414802054 0.14115939046762 78.960 > 17 66 Se 0.57140455052381 0.49396414802054 0.14115939046762 78.960 > 17 67 Se 0.07140455052381 0.99396414802054 0.14115939046762 78.960 > 17 68 Se 0.57140455052381 0.99396414802054 0.14115939046762 78.960 > 17 69 Se 0.42859544947619 0.24396414802054 0.85884060953238 78.960 > 18 70 Se 0.92859544947619 0.24396414802054 0.85884060953238 78.960 > 18 71 Se 0.42859544947619 0.74396414802054 0.85884060953238 78.960 > 18 72 Se 0.92859544947619 0.74396414802054 0.85884060953238 78.960 > 18 73 Se 0.32140455052381 0.49396414802054 0.35884060953238 78.960 > 19 74 Se 0.82140455052381 0.49396414802054 0.35884060953238 78.960 > 19 75 Se 0.32140455052381 0.99396414802054 0.35884060953238 78.960 > 19 76 Se 0.82140455052381 0.99396414802054 0.35884060953238 78.960 > 19 77 Se 0.17859544947619 0.00603585197946 0.64115939046762 78.960 > 20 78 Se 0.67859544947619 0.00603585197946 0.64115939046762 78.960 > 20 79 Se 0.17859544947619 0.50603585197946 0.64115939046762 78.960 > 20 80 Se 0.67859544947619 0.50603585197946 0.64115939046762 78.960 > 20 81 Se 0.42859544947619 0.00603585197946 0.85884060953238 78.960 > 21 82 Se 0.92859544947619 0.00603585197946 0.85884060953238 78.960 > 21 83 Se 0.42859544947619 0.50603585197946 0.85884060953238 78.960 > 21 84 Se 0.92859544947619 0.50603585197946 0.85884060953238 78.960 > 21 85 Se 0.07140455052381 0.25603585197946 0.14115939046762 78.960 > 22 86 Se 0.57140455052381 0.25603585197946 0.14115939046762 78.960 > 22 87 Se 0.07140455052381 0.75603585197946 0.14115939046762 78.960 > 22 88 Se 0.57140455052381 0.75603585197946 0.14115939046762 78.960 > 22 89 Se 0.17859544947619 0.24396414802054 0.64115939046762 78.960 > 23 90 Se 0.67859544947619 0.24396414802054 0.64115939046762 78.960 > 23 91 Se 0.17859544947619 0.74396414802054 0.64115939046762 78.960 > 23 92 Se 0.67859544947619 0.74396414802054 0.64115939046762 78.960 > 23 93 Se 0.10928611953200 0.12500000000000 0.88372627841980 78.960 > 24 94 Se 0.60928611953200 0.12500000000000 0.88372627841980 78.960 > 24 95 Se 0.10928611953200 0.62500000000000 0.88372627841980 78.960 > 24 96 Se 0.60928611953200 0.62500000000000 0.88372627841980 78.960 > 24 *97 W 0.12482821171377 0.12500000000000 0.06870533608530 183.840 > 25 98 W 0.62482821171377 0.12500000000000 0.06870533608530 183.840 > 25 99 W 0.12482821171377 0.62500000000000 0.06870533608530 183.840 > 25 100 W 0.62482821171377 0.62500000000000 0.06870533608530 183.840 > 25 101 W 0.12517178828623 0.37500000000000 0.56870533608530 183.840 > 26 102 W 0.62517178828623 0.37500000000000 0.56870533608530 183.840 > 26 103 W 0.12517178828623 0.87500000000000 0.56870533608530 183.840 > 26 104 W 0.62517178828623 0.87500000000000 0.56870533608530 183.840 > 26 105 W 0.37482821171377 0.12500000000000 0.43129466391470 183.840 > 27 106 W 0.87482821171377 0.12500000000000 0.43129466391470 183.840 > 27 107 W 0.37482821171377 0.62500000000000 0.43129466391470 183.840 > 27 108 W 0.87482821171377 0.62500000000000 0.43129466391470 183.840 > 27 109 W 0.37517178828623 0.37500000000000 0.93129466391470 183.840 > 28 110 W 0.87517178828623 0.37500000000000 0.93129466391470 183.840 > 28 111 W 0.37517178828623 0.87500000000000 0.93129466391470 183.840 > 28 112 W 0.87517178828623 0.87500000000000 0.93129466391470 183.840 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1986748 0.0000000 0.0000000 0.0000000 6.5614447 0.0000000 0.0000000 0.0000000 5.8386222 -------------------------- Born effective charges -------------------------- 1 K 1.1641990 0.0000000 -0.1198418 0.0000000 1.4659283 0.0000000 -0.2260945 0.0000000 1.3677425 2 K 1.1641990 0.0000000 -0.1198418 0.0000000 1.4659283 0.0000000 -0.2260945 0.0000000 1.3677425 3 K 1.1641990 0.0000000 0.1198418 0.0000000 1.4659283 0.0000000 0.2260945 0.0000000 1.3677425 4 K 1.1641990 0.0000000 0.1198418 0.0000000 1.4659283 0.0000000 0.2260945 0.0000000 1.3677425 5 K 1.4444029 0.0000000 -0.0437638 0.0000000 1.1832770 0.0000000 0.0270577 0.0000000 1.2023552 6 K 1.4444029 0.0000000 -0.0437638 0.0000000 1.1832770 0.0000000 0.0270577 0.0000000 1.2023552 7 K 1.4444029 0.0000000 0.0437638 0.0000000 1.1832770 0.0000000 -0.0270577 0.0000000 1.2023552 8 K 1.4444029 0.0000000 0.0437638 0.0000000 1.1832770 0.0000000 -0.0270577 0.0000000 1.2023552 9 Se -0.4259559 0.0000000 -0.4508567 0.0000000 -0.4487668 0.0000000 -0.2232733 0.0000000 -2.9295076 10 Se -0.4259559 0.0000000 0.4508567 0.0000000 -0.4487668 0.0000000 0.2232733 0.0000000 -2.9295076 11 Se -0.4259559 0.0000000 0.4508567 0.0000000 -0.4487668 0.0000000 0.2232733 0.0000000 -2.9295076 12 Se -2.7884623 0.0000000 0.3705915 0.0000000 -0.3205418 0.0000000 0.5115321 0.0000000 -0.4552352 13 Se -2.7884623 0.0000000 -0.3705915 0.0000000 -0.3205418 0.0000000 -0.5115321 0.0000000 -0.4552352 14 Se -2.7884623 0.0000000 -0.3705915 0.0000000 -0.3205418 0.0000000 -0.5115321 0.0000000 -0.4552352 15 Se -0.7577801 0.7260013 -0.4721760 0.9518749 -2.2943848 0.8212850 -0.4068488 0.8405600 -0.5856950 16 Se -2.7884623 0.0000000 0.3705915 0.0000000 -0.3205418 0.0000000 0.5115321 0.0000000 -0.4552352 17 Se -0.7577801 -0.7260013 0.4721760 -0.9518749 -2.2943848 0.8212850 0.4068488 0.8405600 -0.5856950 18 Se -0.7577801 0.7260013 0.4721760 0.9518749 -2.2943848 -0.8212850 0.4068488 -0.8405600 -0.5856950 19 Se -0.7577801 -0.7260013 -0.4721760 -0.9518749 -2.2943848 -0.8212850 -0.4068488 -0.8405600 -0.5856950 20 Se -0.7577801 -0.7260013 -0.4721760 -0.9518749 -2.2943848 -0.8212850 -0.4068488 -0.8405600 -0.5856950 21 Se -0.7577801 -0.7260013 0.4721760 -0.9518749 -2.2943848 0.8212850 0.4068488 0.8405600 -0.5856950 22 Se -0.7577801 0.7260013 0.4721760 0.9518749 -2.2943848 -0.8212850 0.4068488 -0.8405600 -0.5856950 23 Se -0.7577801 0.7260013 -0.4721760 0.9518749 -2.2943848 0.8212850 -0.4068488 0.8405600 -0.5856950 24 Se -0.4259559 0.0000000 -0.4508567 0.0000000 -0.4487668 0.0000000 -0.2232733 0.0000000 -2.9295076 25 W 2.1213764 0.0000000 0.1127279 0.0000000 2.7088729 0.0000000 -0.1245893 0.0000000 1.9860352 26 W 2.1213764 0.0000000 -0.1127279 0.0000000 2.7088729 0.0000000 0.1245893 0.0000000 1.9860352 27 W 2.1213764 0.0000000 -0.1127279 0.0000000 2.7088729 0.0000000 0.1245893 0.0000000 1.9860352 28 W 2.1213764 0.0000000 0.1127279 0.0000000 2.7088729 0.0000000 -0.1245893 0.0000000 1.9860352 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 480 - Time: 0.643 Solver_block: 200 / 480 - Time: 0.607 Solver_block: 300 / 480 - Time: 0.600 Solver_block: 400 / 480 - Time: 0.600 Solver_block: 480 / 480 - Time: 0.531 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.033 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:09:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:09:31]------------------------- 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.754734330000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.075824230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.450299409999998 Atomic positions (fractional): 1 K 0.54956313363148 0.25000000000000 0.84721871880009 39.098 2 K 0.45043686636852 0.75000000000000 0.15278128119991 39.098 3 K 0.04956313363148 0.25000000000000 0.65278128119991 39.098 4 K 0.95043686636852 0.75000000000000 0.34721871880009 39.098 5 K 0.84250125563864 0.25000000000000 0.11396566251614 39.098 6 K 0.15749874436136 0.75000000000000 0.88603433748386 39.098 7 K 0.34250125563864 0.25000000000000 0.38603433748386 39.098 8 K 0.65749874436136 0.75000000000000 0.61396566251614 39.098 9 Se 0.78142776093600 0.75000000000000 0.11627372158020 78.960 10 Se 0.28142776093601 0.75000000000000 0.38372627841980 78.960 11 Se 0.71857223906400 0.25000000000000 0.61627372158020 78.960 12 Se 0.98163597404623 0.25000000000000 0.38414149114240 78.960 13 Se 0.48163597404622 0.25000000000000 0.11585850885760 78.960 14 Se 0.51836402595377 0.75000000000000 0.88414149114240 78.960 15 Se 0.64280910104763 0.51207170395892 0.35884060953238 78.960 16 Se 0.01836402595377 0.75000000000000 0.61585850885760 78.960 17 Se 0.14280910104763 0.98792829604108 0.14115939046762 78.960 18 Se 0.85719089895237 0.48792829604108 0.85884060953238 78.960 19 Se 0.64280910104763 0.98792829604108 0.35884060953238 78.960 20 Se 0.35719089895237 0.01207170395892 0.64115939046762 78.960 21 Se 0.85719089895237 0.01207170395892 0.85884060953238 78.960 22 Se 0.14280910104763 0.51207170395892 0.14115939046762 78.960 23 Se 0.35719089895237 0.48792829604108 0.64115939046762 78.960 24 Se 0.21857223906400 0.25000000000000 0.88372627841980 78.960 25 W 0.24965642342754 0.25000000000000 0.06870533608530 183.840 26 W 0.25034357657246 0.75000000000000 0.56870533608530 183.840 27 W 0.74965642342754 0.25000000000000 0.43129466391470 183.840 28 W 0.75034357657246 0.75000000000000 0.93129466391470 183.840 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.509468660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.151648460000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.450299409999998 Atomic positions (fractional): 1 K 0.27478156681574 0.12500000000000 0.84721871880009 39.098 > 1 2 K 0.77478156681574 0.12500000000000 0.84721871880009 39.098 > 1 3 K 0.27478156681574 0.62500000000000 0.84721871880009 39.098 > 1 4 K 0.77478156681574 0.62500000000000 0.84721871880009 39.098 > 1 5 K 0.22521843318426 0.37500000000000 0.15278128119991 39.098 > 5 6 K 0.72521843318426 0.37500000000000 0.15278128119991 39.098 > 5 7 K 0.22521843318426 0.87500000000000 0.15278128119991 39.098 > 5 8 K 0.72521843318426 0.87500000000000 0.15278128119991 39.098 > 5 9 K 0.02478156681574 0.12500000000000 0.65278128119991 39.098 > 9 10 K 0.52478156681574 0.12500000000000 0.65278128119991 39.098 > 9 11 K 0.02478156681574 0.62500000000000 0.65278128119991 39.098 > 9 12 K 0.52478156681574 0.62500000000000 0.65278128119991 39.098 > 9 13 K 0.47521843318426 0.37500000000000 0.34721871880009 39.098 > 13 14 K 0.97521843318426 0.37500000000000 0.34721871880009 39.098 > 13 15 K 0.47521843318426 0.87500000000000 0.34721871880009 39.098 > 13 16 K 0.97521843318426 0.87500000000000 0.34721871880009 39.098 > 13 17 K 0.42125062781932 0.12500000000000 0.11396566251614 39.098 > 17 18 K 0.92125062781932 0.12500000000000 0.11396566251614 39.098 > 17 19 K 0.42125062781932 0.62500000000000 0.11396566251614 39.098 > 17 20 K 0.92125062781932 0.62500000000000 0.11396566251614 39.098 > 17 21 K 0.07874937218068 0.37500000000000 0.88603433748386 39.098 > 21 22 K 0.57874937218068 0.37500000000000 0.88603433748386 39.098 > 21 23 K 0.07874937218068 0.87500000000000 0.88603433748386 39.098 > 21 24 K 0.57874937218068 0.87500000000000 0.88603433748386 39.098 > 21 25 K 0.17125062781932 0.12500000000000 0.38603433748386 39.098 > 25 26 K 0.67125062781932 0.12500000000000 0.38603433748386 39.098 > 25 27 K 0.17125062781932 0.62500000000000 0.38603433748386 39.098 > 25 28 K 0.67125062781932 0.62500000000000 0.38603433748386 39.098 > 25 29 K 0.32874937218068 0.37500000000000 0.61396566251614 39.098 > 29 30 K 0.82874937218068 0.37500000000000 0.61396566251614 39.098 > 29 31 K 0.32874937218068 0.87500000000000 0.61396566251614 39.098 > 29 32 K 0.82874937218068 0.87500000000000 0.61396566251614 39.098 > 29 33 Se 0.39071388046800 0.37500000000000 0.11627372158020 78.960 > 33 34 Se 0.89071388046800 0.37500000000000 0.11627372158020 78.960 > 33 35 Se 0.39071388046800 0.87500000000000 0.11627372158020 78.960 > 33 36 Se 0.89071388046800 0.87500000000000 0.11627372158020 78.960 > 33 37 Se 0.14071388046800 0.37500000000000 0.38372627841980 78.960 > 37 38 Se 0.64071388046800 0.37500000000000 0.38372627841980 78.960 > 37 39 Se 0.14071388046800 0.87500000000000 0.38372627841980 78.960 > 37 40 Se 0.64071388046800 0.87500000000000 0.38372627841980 78.960 > 37 41 Se 0.35928611953200 0.12500000000000 0.61627372158020 78.960 > 41 42 Se 0.85928611953200 0.12500000000000 0.61627372158020 78.960 > 41 43 Se 0.35928611953200 0.62500000000000 0.61627372158020 78.960 > 41 44 Se 0.85928611953200 0.62500000000000 0.61627372158020 78.960 > 41 45 Se 0.49081798702311 0.12500000000000 0.38414149114240 78.960 > 45 46 Se 0.99081798702311 0.12500000000000 0.38414149114240 78.960 > 45 47 Se 0.49081798702311 0.62500000000000 0.38414149114240 78.960 > 45 48 Se 0.99081798702311 0.62500000000000 0.38414149114240 78.960 > 45 49 Se 0.24081798702311 0.12500000000000 0.11585850885760 78.960 > 49 50 Se 0.74081798702311 0.12500000000000 0.11585850885760 78.960 > 49 51 Se 0.24081798702311 0.62500000000000 0.11585850885760 78.960 > 49 52 Se 0.74081798702311 0.62500000000000 0.11585850885760 78.960 > 49 53 Se 0.25918201297689 0.37500000000000 0.88414149114240 78.960 > 53 54 Se 0.75918201297689 0.37500000000000 0.88414149114240 78.960 > 53 55 Se 0.25918201297689 0.87500000000000 0.88414149114240 78.960 > 53 56 Se 0.75918201297689 0.87500000000000 0.88414149114240 78.960 > 53 57 Se 0.32140455052381 0.25603585197946 0.35884060953238 78.960 > 57 58 Se 0.82140455052381 0.25603585197946 0.35884060953238 78.960 > 57 59 Se 0.32140455052381 0.75603585197946 0.35884060953238 78.960 > 57 60 Se 0.82140455052381 0.75603585197946 0.35884060953238 78.960 > 57 61 Se 0.00918201297689 0.37500000000000 0.61585850885760 78.960 > 61 62 Se 0.50918201297689 0.37500000000000 0.61585850885760 78.960 > 61 63 Se 0.00918201297689 0.87500000000000 0.61585850885760 78.960 > 61 64 Se 0.50918201297689 0.87500000000000 0.61585850885760 78.960 > 61 65 Se 0.07140455052381 0.49396414802054 0.14115939046762 78.960 > 65 66 Se 0.57140455052381 0.49396414802054 0.14115939046762 78.960 > 65 67 Se 0.07140455052381 0.99396414802054 0.14115939046762 78.960 > 65 68 Se 0.57140455052381 0.99396414802054 0.14115939046762 78.960 > 65 69 Se 0.42859544947619 0.24396414802054 0.85884060953238 78.960 > 69 70 Se 0.92859544947619 0.24396414802054 0.85884060953238 78.960 > 69 71 Se 0.42859544947619 0.74396414802054 0.85884060953238 78.960 > 69 72 Se 0.92859544947619 0.74396414802054 0.85884060953238 78.960 > 69 73 Se 0.32140455052381 0.49396414802054 0.35884060953238 78.960 > 73 74 Se 0.82140455052381 0.49396414802054 0.35884060953238 78.960 > 73 75 Se 0.32140455052381 0.99396414802054 0.35884060953238 78.960 > 73 76 Se 0.82140455052381 0.99396414802054 0.35884060953238 78.960 > 73 77 Se 0.17859544947619 0.00603585197946 0.64115939046762 78.960 > 77 78 Se 0.67859544947619 0.00603585197946 0.64115939046762 78.960 > 77 79 Se 0.17859544947619 0.50603585197946 0.64115939046762 78.960 > 77 80 Se 0.67859544947619 0.50603585197946 0.64115939046762 78.960 > 77 81 Se 0.42859544947619 0.00603585197946 0.85884060953238 78.960 > 81 82 Se 0.92859544947619 0.00603585197946 0.85884060953238 78.960 > 81 83 Se 0.42859544947619 0.50603585197946 0.85884060953238 78.960 > 81 84 Se 0.92859544947619 0.50603585197946 0.85884060953238 78.960 > 81 85 Se 0.07140455052381 0.25603585197946 0.14115939046762 78.960 > 85 86 Se 0.57140455052381 0.25603585197946 0.14115939046762 78.960 > 85 87 Se 0.07140455052381 0.75603585197946 0.14115939046762 78.960 > 85 88 Se 0.57140455052381 0.75603585197946 0.14115939046762 78.960 > 85 89 Se 0.17859544947619 0.24396414802054 0.64115939046762 78.960 > 89 90 Se 0.67859544947619 0.24396414802054 0.64115939046762 78.960 > 89 91 Se 0.17859544947619 0.74396414802054 0.64115939046762 78.960 > 89 92 Se 0.67859544947619 0.74396414802054 0.64115939046762 78.960 > 89 93 Se 0.10928611953200 0.12500000000000 0.88372627841980 78.960 > 93 94 Se 0.60928611953200 0.12500000000000 0.88372627841980 78.960 > 93 95 Se 0.10928611953200 0.62500000000000 0.88372627841980 78.960 > 93 96 Se 0.60928611953200 0.62500000000000 0.88372627841980 78.960 > 93 97 W 0.12482821171377 0.12500000000000 0.06870533608530 183.840 > 97 98 W 0.62482821171377 0.12500000000000 0.06870533608530 183.840 > 97 99 W 0.12482821171377 0.62500000000000 0.06870533608530 183.840 > 97 100 W 0.62482821171377 0.62500000000000 0.06870533608530 183.840 > 97 101 W 0.12517178828623 0.37500000000000 0.56870533608530 183.840 > 101 102 W 0.62517178828623 0.37500000000000 0.56870533608530 183.840 > 101 103 W 0.12517178828623 0.87500000000000 0.56870533608530 183.840 > 101 104 W 0.62517178828623 0.87500000000000 0.56870533608530 183.840 > 101 105 W 0.37482821171377 0.12500000000000 0.43129466391470 183.840 > 105 106 W 0.87482821171377 0.12500000000000 0.43129466391470 183.840 > 105 107 W 0.37482821171377 0.62500000000000 0.43129466391470 183.840 > 105 108 W 0.87482821171377 0.62500000000000 0.43129466391470 183.840 > 105 109 W 0.37517178828623 0.37500000000000 0.93129466391470 183.840 > 109 110 W 0.87517178828623 0.37500000000000 0.93129466391470 183.840 > 109 111 W 0.37517178828623 0.87500000000000 0.93129466391470 183.840 > 109 112 W 0.87517178828623 0.87500000000000 0.93129466391470 183.840 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1986748 0.0000000 0.0000000 0.0000000 6.5614447 0.0000000 0.0000000 0.0000000 5.8386222 -------------------------- Born effective charges -------------------------- 1 K 1.1641990 0.0000000 -0.1198418 0.0000000 1.4659283 0.0000000 -0.2260945 0.0000000 1.3677425 2 K 1.1641990 0.0000000 -0.1198418 0.0000000 1.4659283 0.0000000 -0.2260945 0.0000000 1.3677425 3 K 1.1641990 0.0000000 0.1198418 0.0000000 1.4659283 0.0000000 0.2260945 0.0000000 1.3677425 4 K 1.1641990 0.0000000 0.1198418 0.0000000 1.4659283 0.0000000 0.2260945 0.0000000 1.3677425 5 K 1.4444029 0.0000000 -0.0437638 0.0000000 1.1832770 0.0000000 0.0270577 0.0000000 1.2023552 6 K 1.4444029 0.0000000 -0.0437638 0.0000000 1.1832770 0.0000000 0.0270577 0.0000000 1.2023552 7 K 1.4444029 0.0000000 0.0437638 0.0000000 1.1832770 0.0000000 -0.0270577 0.0000000 1.2023552 8 K 1.4444029 0.0000000 0.0437638 0.0000000 1.1832770 0.0000000 -0.0270577 0.0000000 1.2023552 9 Se -0.4259559 0.0000000 -0.4508567 0.0000000 -0.4487668 0.0000000 -0.2232733 0.0000000 -2.9295076 10 Se -0.4259559 0.0000000 0.4508567 0.0000000 -0.4487668 0.0000000 0.2232733 0.0000000 -2.9295076 11 Se -0.4259559 0.0000000 0.4508567 0.0000000 -0.4487668 0.0000000 0.2232733 0.0000000 -2.9295076 12 Se -2.7884623 0.0000000 0.3705915 0.0000000 -0.3205418 0.0000000 0.5115321 0.0000000 -0.4552352 13 Se -2.7884623 0.0000000 -0.3705915 0.0000000 -0.3205418 0.0000000 -0.5115321 0.0000000 -0.4552352 14 Se -2.7884623 0.0000000 -0.3705915 0.0000000 -0.3205418 0.0000000 -0.5115321 0.0000000 -0.4552352 15 Se -0.7577801 0.7260013 -0.4721760 0.9518749 -2.2943848 0.8212850 -0.4068488 0.8405600 -0.5856950 16 Se -2.7884623 0.0000000 0.3705915 0.0000000 -0.3205418 0.0000000 0.5115321 0.0000000 -0.4552352 17 Se -0.7577801 -0.7260013 0.4721760 -0.9518749 -2.2943848 0.8212850 0.4068488 0.8405600 -0.5856950 18 Se -0.7577801 0.7260013 0.4721760 0.9518749 -2.2943848 -0.8212850 0.4068488 -0.8405600 -0.5856950 19 Se -0.7577801 -0.7260013 -0.4721760 -0.9518749 -2.2943848 -0.8212850 -0.4068488 -0.8405600 -0.5856950 20 Se -0.7577801 -0.7260013 -0.4721760 -0.9518749 -2.2943848 -0.8212850 -0.4068488 -0.8405600 -0.5856950 21 Se -0.7577801 -0.7260013 0.4721760 -0.9518749 -2.2943848 0.8212850 0.4068488 0.8405600 -0.5856950 22 Se -0.7577801 0.7260013 0.4721760 0.9518749 -2.2943848 -0.8212850 0.4068488 -0.8405600 -0.5856950 23 Se -0.7577801 0.7260013 -0.4721760 0.9518749 -2.2943848 0.8212850 -0.4068488 0.8405600 -0.5856950 24 Se -0.4259559 0.0000000 -0.4508567 0.0000000 -0.4487668 0.0000000 -0.2232733 0.0000000 -2.9295076 25 W 2.1213764 0.0000000 0.1127279 0.0000000 2.7088729 0.0000000 -0.1245893 0.0000000 1.9860352 26 W 2.1213764 0.0000000 -0.1127279 0.0000000 2.7088729 0.0000000 0.1245893 0.0000000 1.9860352 27 W 2.1213764 0.0000000 -0.1127279 0.0000000 2.7088729 0.0000000 0.1245893 0.0000000 1.9860352 28 W 2.1213764 0.0000000 0.1127279 0.0000000 2.7088729 0.0000000 -0.1245893 0.0000000 1.9860352 ---------------------------------------------------------------------------- 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[ 45, 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (zx) -0.00000001 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:09:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:09:58]------------------------- 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.754734330000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.075824230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.450299409999998 Atomic positions (fractional): 1 K 0.54956313363148 0.25000000000000 0.84721871880009 39.098 2 K 0.45043686636852 0.75000000000000 0.15278128119991 39.098 3 K 0.04956313363148 0.25000000000000 0.65278128119991 39.098 4 K 0.95043686636852 0.75000000000000 0.34721871880009 39.098 5 K 0.84250125563864 0.25000000000000 0.11396566251614 39.098 6 K 0.15749874436136 0.75000000000000 0.88603433748386 39.098 7 K 0.34250125563864 0.25000000000000 0.38603433748386 39.098 8 K 0.65749874436136 0.75000000000000 0.61396566251614 39.098 9 Se 0.78142776093600 0.75000000000000 0.11627372158020 78.960 10 Se 0.28142776093601 0.75000000000000 0.38372627841980 78.960 11 Se 0.71857223906400 0.25000000000000 0.61627372158020 78.960 12 Se 0.98163597404623 0.25000000000000 0.38414149114240 78.960 13 Se 0.48163597404622 0.25000000000000 0.11585850885760 78.960 14 Se 0.51836402595377 0.75000000000000 0.88414149114240 78.960 15 Se 0.64280910104763 0.51207170395892 0.35884060953238 78.960 16 Se 0.01836402595377 0.75000000000000 0.61585850885760 78.960 17 Se 0.14280910104763 0.98792829604108 0.14115939046762 78.960 18 Se 0.85719089895237 0.48792829604108 0.85884060953238 78.960 19 Se 0.64280910104763 0.98792829604108 0.35884060953238 78.960 20 Se 0.35719089895237 0.01207170395892 0.64115939046762 78.960 21 Se 0.85719089895237 0.01207170395892 0.85884060953238 78.960 22 Se 0.14280910104763 0.51207170395892 0.14115939046762 78.960 23 Se 0.35719089895237 0.48792829604108 0.64115939046762 78.960 24 Se 0.21857223906400 0.25000000000000 0.88372627841980 78.960 25 W 0.24965642342754 0.25000000000000 0.06870533608530 183.840 26 W 0.25034357657246 0.75000000000000 0.56870533608530 183.840 27 W 0.74965642342754 0.25000000000000 0.43129466391470 183.840 28 W 0.75034357657246 0.75000000000000 0.93129466391470 183.840 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.509468660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.151648460000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.450299409999998 Atomic positions (fractional): 1 K 0.27478156681574 0.12500000000000 0.84721871880009 39.098 > 1 2 K 0.77478156681574 0.12500000000000 0.84721871880009 39.098 > 1 3 K 0.27478156681574 0.62500000000000 0.84721871880009 39.098 > 1 4 K 0.77478156681574 0.62500000000000 0.84721871880009 39.098 > 1 5 K 0.22521843318426 0.37500000000000 0.15278128119991 39.098 > 5 6 K 0.72521843318426 0.37500000000000 0.15278128119991 39.098 > 5 7 K 0.22521843318426 0.87500000000000 0.15278128119991 39.098 > 5 8 K 0.72521843318426 0.87500000000000 0.15278128119991 39.098 > 5 9 K 0.02478156681574 0.12500000000000 0.65278128119991 39.098 > 9 10 K 0.52478156681574 0.12500000000000 0.65278128119991 39.098 > 9 11 K 0.02478156681574 0.62500000000000 0.65278128119991 39.098 > 9 12 K 0.52478156681574 0.62500000000000 0.65278128119991 39.098 > 9 13 K 0.47521843318426 0.37500000000000 0.34721871880009 39.098 > 13 14 K 0.97521843318426 0.37500000000000 0.34721871880009 39.098 > 13 15 K 0.47521843318426 0.87500000000000 0.34721871880009 39.098 > 13 16 K 0.97521843318426 0.87500000000000 0.34721871880009 39.098 > 13 17 K 0.42125062781932 0.12500000000000 0.11396566251614 39.098 > 17 18 K 0.92125062781932 0.12500000000000 0.11396566251614 39.098 > 17 19 K 0.42125062781932 0.62500000000000 0.11396566251614 39.098 > 17 20 K 0.92125062781932 0.62500000000000 0.11396566251614 39.098 > 17 21 K 0.07874937218068 0.37500000000000 0.88603433748386 39.098 > 21 22 K 0.57874937218068 0.37500000000000 0.88603433748386 39.098 > 21 23 K 0.07874937218068 0.87500000000000 0.88603433748386 39.098 > 21 24 K 0.57874937218068 0.87500000000000 0.88603433748386 39.098 > 21 25 K 0.17125062781932 0.12500000000000 0.38603433748386 39.098 > 25 26 K 0.67125062781932 0.12500000000000 0.38603433748386 39.098 > 25 27 K 0.17125062781932 0.62500000000000 0.38603433748386 39.098 > 25 28 K 0.67125062781932 0.62500000000000 0.38603433748386 39.098 > 25 29 K 0.32874937218068 0.37500000000000 0.61396566251614 39.098 > 29 30 K 0.82874937218068 0.37500000000000 0.61396566251614 39.098 > 29 31 K 0.32874937218068 0.87500000000000 0.61396566251614 39.098 > 29 32 K 0.82874937218068 0.87500000000000 0.61396566251614 39.098 > 29 33 Se 0.39071388046800 0.37500000000000 0.11627372158020 78.960 > 33 34 Se 0.89071388046800 0.37500000000000 0.11627372158020 78.960 > 33 35 Se 0.39071388046800 0.87500000000000 0.11627372158020 78.960 > 33 36 Se 0.89071388046800 0.87500000000000 0.11627372158020 78.960 > 33 37 Se 0.14071388046800 0.37500000000000 0.38372627841980 78.960 > 37 38 Se 0.64071388046800 0.37500000000000 0.38372627841980 78.960 > 37 39 Se 0.14071388046800 0.87500000000000 0.38372627841980 78.960 > 37 40 Se 0.64071388046800 0.87500000000000 0.38372627841980 78.960 > 37 41 Se 0.35928611953200 0.12500000000000 0.61627372158020 78.960 > 41 42 Se 0.85928611953200 0.12500000000000 0.61627372158020 78.960 > 41 43 Se 0.35928611953200 0.62500000000000 0.61627372158020 78.960 > 41 44 Se 0.85928611953200 0.62500000000000 0.61627372158020 78.960 > 41 45 Se 0.49081798702311 0.12500000000000 0.38414149114240 78.960 > 45 46 Se 0.99081798702311 0.12500000000000 0.38414149114240 78.960 > 45 47 Se 0.49081798702311 0.62500000000000 0.38414149114240 78.960 > 45 48 Se 0.99081798702311 0.62500000000000 0.38414149114240 78.960 > 45 49 Se 0.24081798702311 0.12500000000000 0.11585850885760 78.960 > 49 50 Se 0.74081798702311 0.12500000000000 0.11585850885760 78.960 > 49 51 Se 0.24081798702311 0.62500000000000 0.11585850885760 78.960 > 49 52 Se 0.74081798702311 0.62500000000000 0.11585850885760 78.960 > 49 53 Se 0.25918201297689 0.37500000000000 0.88414149114240 78.960 > 53 54 Se 0.75918201297689 0.37500000000000 0.88414149114240 78.960 > 53 55 Se 0.25918201297689 0.87500000000000 0.88414149114240 78.960 > 53 56 Se 0.75918201297689 0.87500000000000 0.88414149114240 78.960 > 53 57 Se 0.32140455052381 0.25603585197946 0.35884060953238 78.960 > 57 58 Se 0.82140455052381 0.25603585197946 0.35884060953238 78.960 > 57 59 Se 0.32140455052381 0.75603585197946 0.35884060953238 78.960 > 57 60 Se 0.82140455052381 0.75603585197946 0.35884060953238 78.960 > 57 61 Se 0.00918201297689 0.37500000000000 0.61585850885760 78.960 > 61 62 Se 0.50918201297689 0.37500000000000 0.61585850885760 78.960 > 61 63 Se 0.00918201297689 0.87500000000000 0.61585850885760 78.960 > 61 64 Se 0.50918201297689 0.87500000000000 0.61585850885760 78.960 > 61 65 Se 0.07140455052381 0.49396414802054 0.14115939046762 78.960 > 65 66 Se 0.57140455052381 0.49396414802054 0.14115939046762 78.960 > 65 67 Se 0.07140455052381 0.99396414802054 0.14115939046762 78.960 > 65 68 Se 0.57140455052381 0.99396414802054 0.14115939046762 78.960 > 65 69 Se 0.42859544947619 0.24396414802054 0.85884060953238 78.960 > 69 70 Se 0.92859544947619 0.24396414802054 0.85884060953238 78.960 > 69 71 Se 0.42859544947619 0.74396414802054 0.85884060953238 78.960 > 69 72 Se 0.92859544947619 0.74396414802054 0.85884060953238 78.960 > 69 73 Se 0.32140455052381 0.49396414802054 0.35884060953238 78.960 > 73 74 Se 0.82140455052381 0.49396414802054 0.35884060953238 78.960 > 73 75 Se 0.32140455052381 0.99396414802054 0.35884060953238 78.960 > 73 76 Se 0.82140455052381 0.99396414802054 0.35884060953238 78.960 > 73 77 Se 0.17859544947619 0.00603585197946 0.64115939046762 78.960 > 77 78 Se 0.67859544947619 0.00603585197946 0.64115939046762 78.960 > 77 79 Se 0.17859544947619 0.50603585197946 0.64115939046762 78.960 > 77 80 Se 0.67859544947619 0.50603585197946 0.64115939046762 78.960 > 77 81 Se 0.42859544947619 0.00603585197946 0.85884060953238 78.960 > 81 82 Se 0.92859544947619 0.00603585197946 0.85884060953238 78.960 > 81 83 Se 0.42859544947619 0.50603585197946 0.85884060953238 78.960 > 81 84 Se 0.92859544947619 0.50603585197946 0.85884060953238 78.960 > 81 85 Se 0.07140455052381 0.25603585197946 0.14115939046762 78.960 > 85 86 Se 0.57140455052381 0.25603585197946 0.14115939046762 78.960 > 85 87 Se 0.07140455052381 0.75603585197946 0.14115939046762 78.960 > 85 88 Se 0.57140455052381 0.75603585197946 0.14115939046762 78.960 > 85 89 Se 0.17859544947619 0.24396414802054 0.64115939046762 78.960 > 89 90 Se 0.67859544947619 0.24396414802054 0.64115939046762 78.960 > 89 91 Se 0.17859544947619 0.74396414802054 0.64115939046762 78.960 > 89 92 Se 0.67859544947619 0.74396414802054 0.64115939046762 78.960 > 89 93 Se 0.10928611953200 0.12500000000000 0.88372627841980 78.960 > 93 94 Se 0.60928611953200 0.12500000000000 0.88372627841980 78.960 > 93 95 Se 0.10928611953200 0.62500000000000 0.88372627841980 78.960 > 93 96 Se 0.60928611953200 0.62500000000000 0.88372627841980 78.960 > 93 97 W 0.12482821171377 0.12500000000000 0.06870533608530 183.840 > 97 98 W 0.62482821171377 0.12500000000000 0.06870533608530 183.840 > 97 99 W 0.12482821171377 0.62500000000000 0.06870533608530 183.840 > 97 100 W 0.62482821171377 0.62500000000000 0.06870533608530 183.840 > 97 101 W 0.12517178828623 0.37500000000000 0.56870533608530 183.840 > 101 102 W 0.62517178828623 0.37500000000000 0.56870533608530 183.840 > 101 103 W 0.12517178828623 0.87500000000000 0.56870533608530 183.840 > 101 104 W 0.62517178828623 0.87500000000000 0.56870533608530 183.840 > 101 105 W 0.37482821171377 0.12500000000000 0.43129466391470 183.840 > 105 106 W 0.87482821171377 0.12500000000000 0.43129466391470 183.840 > 105 107 W 0.37482821171377 0.62500000000000 0.43129466391470 183.840 > 105 108 W 0.87482821171377 0.62500000000000 0.43129466391470 183.840 > 105 109 W 0.37517178828623 0.37500000000000 0.93129466391470 183.840 > 109 110 W 0.87517178828623 0.37500000000000 0.93129466391470 183.840 > 109 111 W 0.37517178828623 0.87500000000000 0.93129466391470 183.840 > 109 112 W 0.87517178828623 0.87500000000000 0.93129466391470 183.840 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.1986748 0.0000000 0.0000000 0.0000000 6.5614447 0.0000000 0.0000000 0.0000000 5.8386222 -------------------------- Born effective charges -------------------------- 1 K 1.1641990 0.0000000 -0.1198418 0.0000000 1.4659283 0.0000000 -0.2260945 0.0000000 1.3677425 2 K 1.1641990 0.0000000 -0.1198418 0.0000000 1.4659283 0.0000000 -0.2260945 0.0000000 1.3677425 3 K 1.1641990 0.0000000 0.1198418 0.0000000 1.4659283 0.0000000 0.2260945 0.0000000 1.3677425 4 K 1.1641990 0.0000000 0.1198418 0.0000000 1.4659283 0.0000000 0.2260945 0.0000000 1.3677425 5 K 1.4444029 0.0000000 -0.0437638 0.0000000 1.1832770 0.0000000 0.0270577 0.0000000 1.2023552 6 K 1.4444029 0.0000000 -0.0437638 0.0000000 1.1832770 0.0000000 0.0270577 0.0000000 1.2023552 7 K 1.4444029 0.0000000 0.0437638 0.0000000 1.1832770 0.0000000 -0.0270577 0.0000000 1.2023552 8 K 1.4444029 0.0000000 0.0437638 0.0000000 1.1832770 0.0000000 -0.0270577 0.0000000 1.2023552 9 Se -0.4259559 0.0000000 -0.4508567 0.0000000 -0.4487668 0.0000000 -0.2232733 0.0000000 -2.9295076 10 Se -0.4259559 0.0000000 0.4508567 0.0000000 -0.4487668 0.0000000 0.2232733 0.0000000 -2.9295076 11 Se -0.4259559 0.0000000 0.4508567 0.0000000 -0.4487668 0.0000000 0.2232733 0.0000000 -2.9295076 12 Se -2.7884623 0.0000000 0.3705915 0.0000000 -0.3205418 0.0000000 0.5115321 0.0000000 -0.4552352 13 Se -2.7884623 0.0000000 -0.3705915 0.0000000 -0.3205418 0.0000000 -0.5115321 0.0000000 -0.4552352 14 Se -2.7884623 0.0000000 -0.3705915 0.0000000 -0.3205418 0.0000000 -0.5115321 0.0000000 -0.4552352 15 Se -0.7577801 0.7260013 -0.4721760 0.9518749 -2.2943848 0.8212850 -0.4068488 0.8405600 -0.5856950 16 Se -2.7884623 0.0000000 0.3705915 0.0000000 -0.3205418 0.0000000 0.5115321 0.0000000 -0.4552352 17 Se -0.7577801 -0.7260013 0.4721760 -0.9518749 -2.2943848 0.8212850 0.4068488 0.8405600 -0.5856950 18 Se -0.7577801 0.7260013 0.4721760 0.9518749 -2.2943848 -0.8212850 0.4068488 -0.8405600 -0.5856950 19 Se -0.7577801 -0.7260013 -0.4721760 -0.9518749 -2.2943848 -0.8212850 -0.4068488 -0.8405600 -0.5856950 20 Se -0.7577801 -0.7260013 -0.4721760 -0.9518749 -2.2943848 -0.8212850 -0.4068488 -0.8405600 -0.5856950 21 Se -0.7577801 -0.7260013 0.4721760 -0.9518749 -2.2943848 0.8212850 0.4068488 0.8405600 -0.5856950 22 Se -0.7577801 0.7260013 0.4721760 0.9518749 -2.2943848 -0.8212850 0.4068488 -0.8405600 -0.5856950 23 Se -0.7577801 0.7260013 -0.4721760 0.9518749 -2.2943848 0.8212850 -0.4068488 0.8405600 -0.5856950 24 Se -0.4259559 0.0000000 -0.4508567 0.0000000 -0.4487668 0.0000000 -0.2232733 0.0000000 -2.9295076 25 W 2.1213764 0.0000000 0.1127279 0.0000000 2.7088729 0.0000000 -0.1245893 0.0000000 1.9860352 26 W 2.1213764 0.0000000 -0.1127279 0.0000000 2.7088729 0.0000000 0.1245893 0.0000000 1.9860352 27 W 2.1213764 0.0000000 -0.1127279 0.0000000 2.7088729 0.0000000 0.1245893 0.0000000 1.9860352 28 W 2.1213764 0.0000000 0.1127279 0.0000000 2.7088729 0.0000000 -0.1245893 0.0000000 1.9860352 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 7 4 ] 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: 0.44, Number of G-points: 293, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 36 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 0.310 ( 0.000 0.000 0.000) 0.000 0.317 ( 0.000 0.000 0.000) 0.000 0.531 ( 0.000 0.000 0.000) 0.000 0.542 ( 0.000 0.000 0.000) 0.000 0.654 ( 0.000 0.000 0.000) 0.000 0.705 ( 0.000 0.000 0.000) 0.000 0.823 ( 0.000 0.000 0.000) 0.000 0.890 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 0.970 ( 0.000 0.000 0.000) 0.000 1.172 ( 0.000 0.000 0.000) 0.000 1.203 ( 0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.225 ( 0.000 0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 2.005 ( 0.000 0.000 0.000) 0.000 2.016 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.144 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.782 ( 0.000 0.000 0.000) 0.000 2.812 ( 0.000 0.000 0.000) 0.000 2.892 ( 0.000 0.000 0.000) 0.000 2.918 ( 0.000 0.000 0.000) 0.000 2.918 ( 0.000 0.000 0.000) 0.000 2.943 ( 0.000 0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.072 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.243 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.265 ( 0.000 0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 4.052 ( 0.000 0.000 0.000) 0.000 4.079 ( 0.000 0.000 0.000) 0.000 4.095 ( 0.000 0.000 0.000) 0.000 4.110 ( 0.000 0.000 0.000) 0.000 8.343 ( 0.000 0.000 0.000) 0.000 8.350 ( 0.000 0.000 0.000) 0.000 8.358 ( 0.000 0.000 0.000) 0.000 8.373 ( 0.000 0.000 0.000) 0.000 9.157 ( 0.000 0.000 0.000) 0.000 9.187 ( 0.000 0.000 0.000) 0.000 9.209 ( 0.000 0.000 0.000) 0.000 9.209 ( 0.000 0.000 0.000) 0.000 9.213 ( 0.000 0.000 0.000) 0.000 9.272 ( 0.000 0.000 0.000) 0.000 9.302 ( 0.000 0.000 0.000) 0.000 9.307 ( 0.000 0.000 0.000) 0.000 9.390 ( 0.000 0.000 0.000) 0.000 9.480 ( 0.000 0.000 0.000) 0.000 9.595 ( 0.000 0.000 0.000) 0.000 9.679 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.226 ( 10.690 0.000 0.000) 10.690 0.261 ( 12.658 0.000 0.000) 12.658 0.297 ( -1.013 0.000 0.000) 1.013 0.298 ( -1.351 0.000 0.000) 1.351 0.502 ( 22.808 0.000 0.000) 22.808 0.560 ( 2.216 0.000 0.000) 2.216 0.563 ( 1.775 0.000 0.000) 1.775 0.690 ( 2.456 0.000 0.000) 2.456 0.761 ( -5.162 0.000 0.000) 5.162 0.802 ( 8.297 0.000 0.000) 8.297 0.899 ( 0.242 0.000 0.000) 0.242 0.959 ( -1.086 0.000 0.000) 1.086 0.989 ( 5.642 0.000 0.000) 5.642 1.184 ( 1.370 0.000 0.000) 1.370 1.190 ( -2.875 0.000 0.000) 2.875 1.207 ( 0.997 0.000 0.000) 0.997 1.261 ( 2.536 0.000 0.000) 2.536 1.284 ( -0.407 0.000 0.000) 0.407 1.336 ( -0.996 0.000 0.000) 0.996 1.342 ( 0.148 0.000 0.000) 0.148 1.401 ( -0.051 0.000 0.000) 0.051 1.427 ( -1.354 0.000 0.000) 1.354 1.484 ( -3.092 0.000 0.000) 3.092 1.540 ( -4.097 0.000 0.000) 4.097 1.916 ( -0.404 0.000 0.000) 0.404 1.988 ( -2.246 0.000 0.000) 2.246 2.017 ( -1.024 0.000 0.000) 1.024 2.038 ( -0.480 0.000 0.000) 0.480 2.072 ( 1.219 0.000 0.000) 1.219 2.102 ( 0.463 0.000 0.000) 0.463 2.137 ( -0.578 0.000 0.000) 0.578 2.139 ( 1.233 0.000 0.000) 1.233 2.225 ( -3.465 0.000 0.000) 3.465 2.233 ( -1.370 0.000 0.000) 1.370 2.327 ( 0.909 0.000 0.000) 0.909 2.399 ( -0.785 0.000 0.000) 0.785 2.521 ( 1.107 0.000 0.000) 1.107 2.600 ( 0.833 0.000 0.000) 0.833 2.662 ( 0.706 0.000 0.000) 0.706 2.669 ( 2.590 0.000 0.000) 2.590 2.811 ( -0.361 0.000 0.000) 0.361 2.848 ( -3.267 0.000 0.000) 3.267 2.919 ( 1.946 0.000 0.000) 1.946 2.926 ( 0.744 0.000 0.000) 0.744 2.980 ( 1.558 0.000 0.000) 1.558 2.991 ( -1.004 0.000 0.000) 1.004 3.024 ( 3.937 0.000 0.000) 3.937 3.044 ( 0.883 0.000 0.000) 0.883 3.071 ( -0.094 0.000 0.000) 0.094 3.125 ( -4.735 0.000 0.000) 4.735 3.141 ( -2.270 0.000 0.000) 2.270 3.224 ( -3.034 0.000 0.000) 3.034 3.227 ( -0.069 0.000 0.000) 0.069 3.241 ( -0.229 0.000 0.000) 0.229 3.249 ( 0.621 0.000 0.000) 0.621 3.266 ( 0.124 0.000 0.000) 0.124 3.370 ( 1.438 0.000 0.000) 1.438 3.388 ( 1.234 0.000 0.000) 1.234 3.398 ( -0.998 0.000 0.000) 0.998 3.448 ( -0.039 0.000 0.000) 0.039 3.615 ( 0.426 0.000 0.000) 0.426 3.628 ( -0.732 0.000 0.000) 0.732 3.646 ( 0.599 0.000 0.000) 0.599 3.705 ( 0.406 0.000 0.000) 0.406 4.053 ( 0.122 0.000 0.000) 0.122 4.073 ( -0.472 0.000 0.000) 0.472 4.120 ( 2.129 0.000 0.000) 2.129 4.248 ( -1.199 0.000 0.000) 1.199 8.345 ( 0.160 0.000 0.000) 0.160 8.362 ( 0.300 0.000 0.000) 0.300 8.363 ( -0.349 0.000 0.000) 0.349 8.375 ( 0.055 0.000 0.000) 0.055 9.168 ( 0.980 0.000 0.000) 0.980 9.198 ( 1.017 0.000 0.000) 1.017 9.219 ( 0.895 0.000 0.000) 0.895 9.229 ( 1.455 0.000 0.000) 1.455 9.260 ( -1.094 0.000 0.000) 1.094 9.294 ( -0.770 0.000 0.000) 0.770 9.296 ( -1.057 0.000 0.000) 1.057 9.370 ( -1.804 0.000 0.000) 1.804 9.479 ( 0.089 0.000 0.000) 0.089 9.500 ( 0.086 0.000 0.000) 0.086 9.609 ( 1.261 0.000 0.000) 1.261 9.694 ( -0.851 0.000 0.000) 0.851 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( -0.596 0.000 0.000) 0.596 0.276 ( -0.596 0.000 0.000) 0.596 0.437 ( 9.532 0.000 0.000) 9.532 0.506 ( 10.623 0.000 0.000) 10.623 0.586 ( -1.728 0.000 0.000) 1.728 0.600 ( 1.493 0.000 0.000) 1.493 0.637 ( -5.148 0.000 0.000) 5.148 0.666 ( -4.168 0.000 0.000) 4.168 0.904 ( 0.651 0.000 0.000) 0.651 0.929 ( 16.098 0.000 0.000) 16.098 0.930 ( -1.600 0.000 0.000) 1.600 0.981 ( 7.800 0.000 0.000) 7.800 1.093 ( 1.656 0.000 0.000) 1.656 1.107 ( -4.918 0.000 0.000) 4.918 1.232 ( 3.125 0.000 0.000) 3.125 1.239 ( 1.760 0.000 0.000) 1.760 1.269 ( -1.078 0.000 0.000) 1.078 1.301 ( -2.773 0.000 0.000) 2.773 1.310 ( 2.018 0.000 0.000) 2.018 1.338 ( -0.670 0.000 0.000) 0.670 1.389 ( -1.933 0.000 0.000) 1.933 1.402 ( -0.857 0.000 0.000) 0.857 1.406 ( -1.723 0.000 0.000) 1.723 1.434 ( -5.354 0.000 0.000) 5.354 1.915 ( 0.513 0.000 0.000) 0.513 1.941 ( -1.958 0.000 0.000) 1.958 2.007 ( 0.170 0.000 0.000) 0.170 2.022 ( -1.010 0.000 0.000) 1.010 2.102 ( 1.797 0.000 0.000) 1.797 2.113 ( 0.542 0.000 0.000) 0.542 2.124 ( -0.573 0.000 0.000) 0.573 2.152 ( -3.187 0.000 0.000) 3.187 2.167 ( 1.407 0.000 0.000) 1.407 2.199 ( -1.752 0.000 0.000) 1.752 2.350 ( 1.323 0.000 0.000) 1.323 2.378 ( -1.248 0.000 0.000) 1.248 2.560 ( 2.506 0.000 0.000) 2.506 2.604 ( -1.184 0.000 0.000) 1.184 2.693 ( 2.595 0.000 0.000) 2.595 2.719 ( 1.479 0.000 0.000) 1.479 2.787 ( -1.740 0.000 0.000) 1.740 2.794 ( -2.012 0.000 0.000) 2.012 2.946 ( 1.113 0.000 0.000) 1.113 2.953 ( 2.147 0.000 0.000) 2.147 2.969 ( -1.130 0.000 0.000) 1.130 3.024 ( -4.580 0.000 0.000) 4.580 3.050 ( 4.555 0.000 0.000) 4.555 3.059 ( 0.585 0.000 0.000) 0.585 3.068 ( -0.268 0.000 0.000) 0.268 3.080 ( 1.457 0.000 0.000) 1.457 3.103 ( -1.042 0.000 0.000) 1.042 3.147 ( -4.261 0.000 0.000) 4.261 3.229 ( 0.247 0.000 0.000) 0.247 3.235 ( -0.308 0.000 0.000) 0.308 3.261 ( 0.479 0.000 0.000) 0.479 3.267 ( -0.126 0.000 0.000) 0.126 3.389 ( 0.296 0.000 0.000) 0.296 3.390 ( 0.003 0.000 0.000) 0.003 3.412 ( 1.182 0.000 0.000) 1.182 3.435 ( -1.015 0.000 0.000) 1.015 3.614 ( -0.197 0.000 0.000) 0.197 3.617 ( -0.219 0.000 0.000) 0.219 3.673 ( 1.658 0.000 0.000) 1.658 3.702 ( -0.847 0.000 0.000) 0.847 4.057 ( 0.301 0.000 0.000) 0.301 4.064 ( -0.378 0.000 0.000) 0.378 4.168 ( 2.421 0.000 0.000) 2.421 4.215 ( -2.021 0.000 0.000) 2.021 8.350 ( 0.288 0.000 0.000) 0.288 8.356 ( -0.327 0.000 0.000) 0.327 8.368 ( 0.326 0.000 0.000) 0.326 8.374 ( -0.185 0.000 0.000) 0.185 9.195 ( 1.623 0.000 0.000) 1.623 9.227 ( 1.700 0.000 0.000) 1.700 9.230 ( -1.686 0.000 0.000) 1.686 9.243 ( 1.403 0.000 0.000) 1.403 9.260 ( -0.498 0.000 0.000) 0.498 9.272 ( -1.333 0.000 0.000) 1.333 9.275 ( 1.112 0.000 0.000) 1.112 9.324 ( -2.538 0.000 0.000) 2.538 9.486 ( 0.537 0.000 0.000) 0.537 9.497 ( -0.382 0.000 0.000) 0.382 9.639 ( 1.569 0.000 0.000) 1.569 9.670 ( -1.383 0.000 0.000) 1.383 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.170 ( 0.000 9.827 0.000) 9.827 0.180 ( 0.000 10.561 0.000) 10.561 0.413 ( 0.000 6.212 0.000) 6.212 0.453 ( 0.000 11.789 0.000) 11.789 0.554 ( 0.000 21.218 0.000) 21.218 0.671 ( 0.000 3.513 0.000) 3.513 0.733 ( 0.000 13.512 0.000) 13.512 0.736 ( 0.000 13.646 0.000) 13.646 0.745 ( 0.000 4.556 0.000) 4.556 0.854 ( 0.000 -3.118 0.000) 3.118 0.963 ( 0.000 10.401 0.000) 10.401 0.984 ( 0.000 6.320 0.000) 6.320 1.034 ( 0.000 5.612 0.000) 5.612 1.144 ( 0.000 -1.841 0.000) 1.841 1.187 ( 0.000 -3.155 0.000) 3.155 1.257 ( 0.000 4.163 0.000) 4.163 1.258 ( 0.000 -4.323 0.000) 4.323 1.288 ( 0.000 6.258 0.000) 6.258 1.321 ( 0.000 2.493 0.000) 2.493 1.415 ( 0.000 2.005 0.000) 2.005 1.423 ( 0.000 4.197 0.000) 4.197 1.480 ( 0.000 3.953 0.000) 3.953 1.489 ( 0.000 -1.533 0.000) 1.533 1.574 ( 0.000 0.757 0.000) 0.757 1.922 ( 0.000 -0.026 0.000) 0.026 2.021 ( 0.000 -1.272 0.000) 1.272 2.026 ( 0.000 -2.133 0.000) 2.133 2.043 ( 0.000 3.698 0.000) 3.698 2.047 ( 0.000 2.815 0.000) 2.815 2.135 ( 0.000 1.205 0.000) 1.205 2.190 ( 0.000 3.738 0.000) 3.738 2.231 ( 0.000 -2.330 0.000) 2.330 2.254 ( 0.000 1.717 0.000) 1.717 2.347 ( 0.000 1.804 0.000) 1.804 2.428 ( 0.000 1.761 0.000) 1.761 2.515 ( 0.000 0.264 0.000) 0.264 2.592 ( 0.000 0.090 0.000) 0.090 2.604 ( 0.000 0.160 0.000) 0.160 2.654 ( 0.000 -0.034 0.000) 0.034 2.698 ( 0.000 -0.039 0.000) 0.039 2.783 ( 0.000 0.074 0.000) 0.074 2.806 ( 0.000 -0.595 0.000) 0.595 2.866 ( 0.000 -3.412 0.000) 3.412 2.888 ( 0.000 -0.462 0.000) 0.462 2.892 ( 0.000 -2.294 0.000) 2.294 2.977 ( 0.000 -1.465 0.000) 1.465 2.977 ( 0.000 1.706 0.000) 1.706 3.036 ( 0.000 1.645 0.000) 1.645 3.074 ( 0.000 0.090 0.000) 0.090 3.079 ( 0.000 -0.266 0.000) 0.266 3.159 ( 0.000 -1.899 0.000) 1.899 3.206 ( 0.000 -2.335 0.000) 2.335 3.243 ( 0.000 1.078 0.000) 1.078 3.253 ( 0.000 1.163 0.000) 1.163 3.289 ( 0.000 1.518 0.000) 1.518 3.291 ( 0.000 1.985 0.000) 1.985 3.354 ( 0.000 0.263 0.000) 0.263 3.362 ( 0.000 -0.402 0.000) 0.402 3.405 ( 0.000 -1.884 0.000) 1.884 3.425 ( 0.000 -0.666 0.000) 0.666 3.550 ( 0.000 -4.399 0.000) 4.399 3.576 ( 0.000 -4.641 0.000) 4.641 3.617 ( 0.000 -3.428 0.000) 3.428 3.646 ( 0.000 -4.933 0.000) 4.933 4.036 ( 0.000 -1.315 0.000) 1.315 4.073 ( 0.000 -0.527 0.000) 0.527 4.083 ( 0.000 -1.026 0.000) 1.026 4.099 ( 0.000 -0.983 0.000) 0.983 8.334 ( 0.000 -0.804 0.000) 0.804 8.342 ( 0.000 -0.653 0.000) 0.653 8.347 ( 0.000 -0.977 0.000) 0.977 8.364 ( 0.000 -0.856 0.000) 0.856 9.165 ( 0.000 0.565 0.000) 0.565 9.184 ( 0.000 -0.227 0.000) 0.227 9.208 ( 0.000 -0.376 0.000) 0.376 9.214 ( 0.000 0.488 0.000) 0.488 9.285 ( 0.000 0.123 0.000) 0.123 9.304 ( 0.000 0.587 0.000) 0.587 9.333 ( 0.000 2.600 0.000) 2.600 9.367 ( 0.000 -2.188 0.000) 2.188 9.476 ( 0.000 -0.199 0.000) 0.199 9.565 ( 0.000 0.860 0.000) 0.860 9.571 ( 0.000 -2.094 0.000) 2.094 9.659 ( 0.000 -1.738 0.000) 1.738 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.20 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 9.795 5.833 0.000) 11.401 0.360 ( 6.351 6.016 0.000) 8.748 0.422 ( 0.820 7.211 0.000) 7.257 0.497 ( 4.831 11.935 0.000) 12.876 0.663 ( 12.223 14.840 0.000) 19.225 0.695 ( 1.760 4.066 0.000) 4.430 0.749 ( 1.859 11.476 0.000) 11.626 0.756 ( 1.994 13.020 0.000) 13.172 0.823 ( 5.484 5.069 0.000) 7.469 0.902 ( 3.290 -1.335 0.000) 3.551 0.908 ( -3.427 10.727 0.000) 11.261 1.020 ( -1.577 5.124 0.000) 5.361 1.021 ( 2.884 4.749 0.000) 5.556 1.145 ( -3.048 -2.446 0.000) 3.908 1.159 ( 1.494 -1.590 0.000) 2.181 1.256 ( 0.489 4.392 0.000) 4.419 1.265 ( 0.321 -3.884 0.000) 3.897 1.304 ( -0.884 1.576 0.000) 1.807 1.313 ( 1.406 3.947 0.000) 4.190 1.392 ( -2.581 2.870 0.000) 3.860 1.408 ( -0.564 0.993 0.000) 1.142 1.476 ( -0.456 4.914 0.000) 4.935 1.477 ( -1.246 0.978 0.000) 1.584 1.536 ( -3.815 0.598 0.000) 3.861 1.927 ( 0.601 -0.180 0.000) 0.628 1.996 ( -1.749 1.909 0.000) 2.589 2.012 ( -0.910 -1.478 0.000) 1.736 2.022 ( -1.965 3.042 0.000) 3.621 2.059 ( 0.906 -0.173 0.000) 0.922 2.150 ( 0.982 1.089 0.000) 1.466 2.187 ( -0.291 3.038 0.000) 3.052 2.200 ( -2.628 -1.159 0.000) 2.872 2.235 ( -1.746 1.938 0.000) 2.608 2.347 ( 0.331 1.374 0.000) 1.414 2.364 ( -8.586 8.882 0.000) 12.354 2.419 ( -1.822 2.022 0.000) 2.722 2.537 ( 1.460 1.794 0.000) 2.313 2.608 ( 1.431 0.694 0.000) 1.591 2.663 ( 0.682 0.005 0.000) 0.682 2.669 ( 2.109 0.025 0.000) 2.109 2.807 ( 0.179 -0.242 0.000) 0.301 2.821 ( -2.162 -2.023 0.000) 2.961 2.915 ( 2.087 -0.379 0.000) 2.121 2.932 ( 1.540 -0.384 0.000) 1.588 2.952 ( 2.880 -1.996 0.000) 3.504 2.997 ( 1.715 -1.460 0.000) 2.252 2.998 ( 0.894 -1.832 0.000) 2.038 3.031 ( 0.810 0.281 0.000) 0.857 3.081 ( 0.507 0.326 0.000) 0.603 3.081 ( -0.348 -1.823 0.000) 1.856 3.109 ( -4.272 -1.462 0.000) 4.516 3.185 ( -1.958 -2.355 0.000) 3.063 3.248 ( 0.472 1.230 0.000) 1.317 3.271 ( 0.528 1.427 0.000) 1.521 3.276 ( -0.933 1.994 0.000) 2.202 3.284 ( -0.341 1.437 0.000) 1.477 3.370 ( 1.317 0.022 0.000) 1.317 3.384 ( 1.138 -0.496 0.000) 1.241 3.384 ( -1.100 -1.453 0.000) 1.822 3.431 ( 0.201 -1.396 0.000) 1.410 3.563 ( 0.681 -4.550 0.000) 4.600 3.586 ( 0.371 -4.163 0.000) 4.180 3.603 ( -0.597 -3.806 0.000) 3.852 3.638 ( 0.171 -5.373 0.000) 5.375 4.039 ( 0.276 -1.160 0.000) 1.193 4.067 ( -0.481 -0.555 0.000) 0.735 4.106 ( 1.897 -1.294 0.000) 2.297 4.165 ( 2.792 -4.286 0.000) 5.115 8.335 ( 0.118 -0.854 0.000) 0.863 8.350 ( 0.106 -0.987 0.000) 0.993 8.351 ( 0.328 -0.945 0.000) 1.001 8.364 ( 0.100 -0.926 0.000) 0.932 9.164 ( 0.524 -0.854 0.000) 1.002 9.191 ( 0.696 1.245 0.000) 1.427 9.215 ( 0.607 -0.820 0.000) 1.020 9.245 ( 1.944 0.336 0.000) 1.973 9.271 ( -1.545 -1.187 0.000) 1.949 9.291 ( -0.542 2.211 0.000) 2.277 9.333 ( -0.323 2.331 0.000) 2.353 9.354 ( -1.221 -1.607 0.000) 2.018 9.476 ( 0.191 -0.073 0.000) 0.205 9.530 ( -1.841 2.063 0.000) 2.766 9.586 ( 1.240 -2.074 0.000) 2.416 9.660 ( -0.412 -2.413 0.000) 2.448 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.40 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 0.434 8.365 0.000) 8.376 0.407 ( 0.374 8.691 0.000) 8.699 0.537 ( 9.143 3.492 0.000) 9.787 0.627 ( 5.582 11.237 0.000) 12.547 0.691 ( -1.842 5.863 0.000) 6.146 0.772 ( -3.164 9.920 0.000) 10.413 0.797 ( 1.442 13.103 0.000) 13.182 0.806 ( -1.404 16.503 0.000) 16.563 0.923 ( 1.583 0.545 0.000) 1.675 0.958 ( 10.297 4.966 0.000) 11.432 0.970 ( -0.430 1.884 0.000) 1.932 0.988 ( 5.197 1.671 0.000) 5.459 1.078 ( -3.251 -0.846 0.000) 3.359 1.092 ( 1.634 0.960 0.000) 1.895 1.207 ( 2.917 -1.931 0.000) 3.499 1.256 ( -1.309 -3.011 0.000) 3.284 1.272 ( 0.575 2.961 0.000) 3.016 1.298 ( -1.060 1.668 0.000) 1.976 1.324 ( 0.400 0.345 0.000) 0.528 1.341 ( -1.294 0.756 0.000) 1.499 1.397 ( -0.628 0.877 0.000) 1.078 1.434 ( -4.817 0.794 0.000) 4.882 1.449 ( -0.499 5.899 0.000) 5.921 1.461 ( -1.064 5.955 0.000) 6.049 1.950 ( 1.566 -0.030 0.000) 1.566 1.973 ( -0.336 2.274 0.000) 2.299 1.983 ( -1.525 3.716 0.000) 4.017 1.986 ( -1.527 -1.850 0.000) 2.399 2.083 ( 1.641 -1.234 0.000) 2.053 2.130 ( -2.891 -1.485 0.000) 3.250 2.169 ( 0.634 1.550 0.000) 1.675 2.195 ( -1.836 2.263 0.000) 2.914 2.203 ( 1.623 4.131 0.000) 4.438 2.253 ( -3.342 6.022 0.000) 6.887 2.363 ( 1.129 0.900 0.000) 1.444 2.389 ( -1.361 0.887 0.000) 1.624 2.581 ( 2.481 1.861 0.000) 3.102 2.621 ( -0.959 1.464 0.000) 1.750 2.692 ( 2.346 -0.098 0.000) 2.348 2.710 ( 1.156 -0.747 0.000) 1.376 2.789 ( -0.774 -0.075 0.000) 0.778 2.800 ( -1.189 1.229 0.000) 1.710 2.944 ( 1.531 -0.772 0.000) 1.715 2.952 ( 0.623 0.387 0.000) 0.733 2.972 ( -0.483 0.040 0.000) 0.485 3.014 ( -4.180 -0.935 0.000) 4.284 3.028 ( 2.212 -1.965 0.000) 2.959 3.029 ( 1.069 -2.826 0.000) 3.021 3.062 ( 1.586 -0.135 0.000) 1.592 3.074 ( 0.603 -1.600 0.000) 1.710 3.087 ( -0.316 0.008 0.000) 0.316 3.128 ( -3.421 -1.618 0.000) 3.784 3.257 ( 0.305 1.952 0.000) 1.976 3.263 ( -0.371 2.203 0.000) 2.234 3.274 ( 0.099 1.196 0.000) 1.200 3.278 ( -0.268 0.944 0.000) 0.981 3.380 ( 0.434 -1.088 0.000) 1.172 3.387 ( 0.090 -0.352 0.000) 0.364 3.403 ( 0.904 -0.980 0.000) 1.333 3.422 ( -0.874 -1.333 0.000) 1.594 3.570 ( 0.075 -4.247 0.000) 4.247 3.574 ( -0.491 -3.718 0.000) 3.750 3.622 ( 1.418 -4.589 0.000) 4.803 3.642 ( -0.314 -5.169 0.000) 5.179 4.047 ( 0.458 -0.879 0.000) 0.991 4.056 ( -0.486 -0.643 0.000) 0.806 4.148 ( 2.031 -1.828 0.000) 2.733 4.180 ( -0.790 -2.858 0.000) 2.965 8.339 ( 0.262 -0.934 0.000) 0.970 8.345 ( -0.317 -0.945 0.000) 0.996 8.359 ( 0.363 -0.871 0.000) 0.943 8.364 ( -0.134 -0.859 0.000) 0.869 9.188 ( 1.707 -1.573 0.000) 2.321 9.209 ( 0.972 0.669 0.000) 1.180 9.222 ( -0.261 -0.989 0.000) 1.023 9.230 ( -2.081 -1.396 0.000) 2.506 9.283 ( 1.721 1.415 0.000) 2.228 9.293 ( 0.764 1.864 0.000) 2.014 9.316 ( -1.269 2.142 0.000) 2.490 9.322 ( -1.710 -0.004 0.000) 1.710 9.486 ( 0.733 0.282 0.000) 0.786 9.504 ( -0.953 0.947 0.000) 1.344 9.615 ( 1.455 -2.141 0.000) 2.588 9.642 ( -1.169 -2.319 0.000) 2.597 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 0.000 8.909 0.000) 8.909 0.415 ( 0.000 12.242 0.000) 12.242 0.542 ( 0.000 7.099 0.000) 7.099 0.672 ( 0.000 7.462 0.000) 7.462 0.698 ( 0.000 6.069 0.000) 6.069 0.762 ( 0.000 -4.614 0.000) 4.614 0.865 ( 0.000 6.392 0.000) 6.392 0.911 ( 0.000 2.718 0.000) 2.718 0.933 ( 0.000 3.609 0.000) 3.609 0.977 ( 0.000 12.883 0.000) 12.883 1.027 ( 0.000 -1.538 0.000) 1.538 1.098 ( 0.000 -4.107 0.000) 4.107 1.112 ( 0.000 3.559 0.000) 3.559 1.112 ( 0.000 -1.579 0.000) 1.579 1.186 ( 0.000 1.221 0.000) 1.221 1.225 ( 0.000 3.363 0.000) 3.363 1.334 ( 0.000 4.194 0.000) 4.194 1.380 ( 0.000 3.288 0.000) 3.288 1.396 ( 0.000 2.580 0.000) 2.580 1.470 ( 0.000 0.047 0.000) 0.047 1.544 ( 0.000 8.800 0.000) 8.800 1.567 ( 0.000 12.735 0.000) 12.735 1.626 ( 0.000 10.312 0.000) 10.312 1.672 ( 0.000 9.191 0.000) 9.191 1.931 ( 0.000 1.273 0.000) 1.273 1.988 ( 0.000 -1.223 0.000) 1.223 2.013 ( 0.000 0.818 0.000) 0.818 2.107 ( 0.000 2.251 0.000) 2.251 2.139 ( 0.000 5.239 0.000) 5.239 2.169 ( 0.000 2.141 0.000) 2.141 2.201 ( 0.000 0.183 0.000) 0.183 2.272 ( 0.000 3.855 0.000) 3.855 2.281 ( 0.000 0.624 0.000) 0.624 2.369 ( 0.000 0.035 0.000) 0.035 2.460 ( 0.000 0.867 0.000) 0.867 2.518 ( 0.000 -0.181 0.000) 0.181 2.594 ( 0.000 0.016 0.000) 0.016 2.618 ( 0.000 1.422 0.000) 1.422 2.649 ( 0.000 -0.547 0.000) 0.547 2.692 ( 0.000 -0.614 0.000) 0.614 2.788 ( 0.000 0.510 0.000) 0.510 2.794 ( 0.000 -0.293 0.000) 0.293 2.797 ( 0.000 -2.981 0.000) 2.981 2.838 ( 0.000 -2.805 0.000) 2.805 2.873 ( 0.000 -1.010 0.000) 1.010 2.943 ( 0.000 -1.974 0.000) 1.974 3.002 ( 0.000 0.742 0.000) 0.742 3.068 ( 0.000 1.320 0.000) 1.320 3.070 ( 0.000 -0.653 0.000) 0.653 3.072 ( 0.000 -0.395 0.000) 0.395 3.113 ( 0.000 -2.695 0.000) 2.695 3.156 ( 0.000 -2.499 0.000) 2.499 3.264 ( 0.000 0.630 0.000) 0.630 3.268 ( 0.000 -1.463 0.000) 1.463 3.309 ( 0.000 0.307 0.000) 0.307 3.313 ( 0.000 -0.780 0.000) 0.780 3.330 ( 0.000 -4.014 0.000) 4.014 3.361 ( 0.000 0.877 0.000) 0.877 3.366 ( 0.000 0.946 0.000) 0.946 3.404 ( 0.000 -1.578 0.000) 1.578 3.469 ( 0.000 -2.530 0.000) 2.530 3.471 ( 0.000 -4.648 0.000) 4.648 3.518 ( 0.000 -6.661 0.000) 6.661 3.522 ( 0.000 -5.520 0.000) 5.520 4.013 ( 0.000 -0.733 0.000) 0.733 4.057 ( 0.000 -1.442 0.000) 1.442 4.062 ( 0.000 -0.445 0.000) 0.445 4.078 ( 0.000 -0.992 0.000) 0.992 8.316 ( 0.000 -0.921 0.000) 0.921 8.324 ( 0.000 -1.195 0.000) 1.195 8.328 ( 0.000 -0.670 0.000) 0.670 8.343 ( 0.000 -1.103 0.000) 1.103 9.177 ( 0.000 0.666 0.000) 0.666 9.182 ( 0.000 0.040 0.000) 0.040 9.203 ( 0.000 -0.042 0.000) 0.042 9.223 ( 0.000 0.107 0.000) 0.107 9.262 ( 0.000 -1.600 0.000) 1.600 9.310 ( 0.000 -3.129 0.000) 3.129 9.332 ( 0.000 1.212 0.000) 1.212 9.382 ( 0.000 1.501 0.000) 1.501 9.483 ( 0.000 1.069 0.000) 1.069 9.527 ( 0.000 -1.661 0.000) 1.661 9.584 ( 0.000 0.887 0.000) 0.887 9.623 ( 0.000 -1.488 0.000) 1.488 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.20 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 7.380 7.621 0.000) 10.609 0.506 ( 5.623 8.628 0.000) 10.298 0.560 ( 1.487 6.873 0.000) 7.032 0.712 ( 4.362 8.946 0.000) 9.953 0.730 ( 2.681 3.778 0.000) 4.633 0.816 ( 4.255 -2.749 0.000) 5.065 0.911 ( 3.574 4.018 0.000) 5.378 0.935 ( 2.314 3.304 0.000) 4.034 0.952 ( 2.134 3.792 0.000) 4.351 1.002 ( 2.019 10.982 0.000) 11.166 1.044 ( 1.760 -1.433 0.000) 2.270 1.060 ( -2.421 -4.431 0.000) 5.050 1.100 ( -1.152 4.599 0.000) 4.742 1.123 ( -0.092 0.953 0.000) 0.958 1.193 ( 0.590 1.617 0.000) 1.721 1.224 ( -0.349 1.546 0.000) 1.585 1.335 ( -0.027 2.590 0.000) 2.590 1.354 ( -1.560 3.299 0.000) 3.650 1.378 ( -1.692 2.579 0.000) 3.085 1.435 ( -3.189 0.457 0.000) 3.222 1.500 ( -1.707 10.506 0.000) 10.644 1.603 ( -2.493 9.265 0.000) 9.595 1.615 ( 2.186 11.083 0.000) 11.297 1.656 ( -1.064 10.133 0.000) 10.189 1.934 ( 0.378 1.396 0.000) 1.446 2.001 ( 1.181 -0.432 0.000) 1.258 2.002 ( -0.991 0.947 0.000) 1.370 2.091 ( -1.277 3.024 0.000) 3.283 2.122 ( -1.311 5.117 0.000) 5.283 2.165 ( -2.039 -0.356 0.000) 2.070 2.183 ( 0.137 2.114 0.000) 2.119 2.262 ( -1.733 0.686 0.000) 1.864 2.269 ( -0.189 3.443 0.000) 3.449 2.362 ( -0.177 -0.275 0.000) 0.327 2.426 ( -3.022 0.309 0.000) 3.037 2.469 ( -4.988 0.960 0.000) 5.080 2.591 ( 0.773 3.043 0.000) 3.140 2.624 ( 2.567 0.756 0.000) 2.676 2.660 ( 0.711 -0.330 0.000) 0.784 2.673 ( 1.063 0.335 0.000) 1.115 2.786 ( -0.133 -1.174 0.000) 1.181 2.804 ( 1.084 0.053 0.000) 1.085 2.888 ( 3.492 -3.278 0.000) 4.789 2.903 ( 3.715 -0.866 0.000) 3.814 2.911 ( 3.858 -1.559 0.000) 4.162 2.948 ( 0.697 -2.267 0.000) 2.371 2.991 ( -1.004 0.296 0.000) 1.047 3.054 ( -0.808 0.585 0.000) 0.998 3.065 ( -0.473 0.028 0.000) 0.474 3.070 ( -3.554 -2.026 0.000) 4.091 3.078 ( 0.341 -0.808 0.000) 0.877 3.135 ( -1.898 -2.637 0.000) 3.249 3.270 ( 0.525 0.489 0.000) 0.718 3.284 ( 0.751 -2.359 0.000) 2.476 3.299 ( -0.496 -0.179 0.000) 0.527 3.313 ( -0.330 0.855 0.000) 0.916 3.325 ( -0.070 -2.559 0.000) 2.560 3.363 ( -0.241 -0.654 0.000) 0.697 3.374 ( 0.778 -0.062 0.000) 0.781 3.397 ( -0.625 -2.156 0.000) 2.245 3.472 ( 0.187 -3.397 0.000) 3.402 3.491 ( 1.630 -3.957 0.000) 4.279 3.508 ( -0.999 -4.946 0.000) 5.046 3.521 ( 0.685 -5.181 0.000) 5.226 4.018 ( 0.503 -0.644 0.000) 0.817 4.056 ( -0.457 -0.377 0.000) 0.592 4.073 ( 1.368 -1.767 0.000) 2.235 4.102 ( 1.573 -2.231 0.000) 2.730 8.316 ( 0.043 -0.943 0.000) 0.943 8.328 ( 0.374 -1.195 0.000) 1.252 8.330 ( -0.040 -0.869 0.000) 0.870 8.342 ( 0.052 -1.098 0.000) 1.099 9.155 ( -0.333 -0.017 0.000) 0.334 9.202 ( -0.068 -0.445 0.000) 0.450 9.208 ( 0.286 0.039 0.000) 0.288 9.243 ( -1.739 -1.505 0.000) 2.300 9.243 ( 2.359 -0.163 0.000) 2.365 9.313 ( 0.238 -2.197 0.000) 2.210 9.330 ( -0.132 1.267 0.000) 1.274 9.373 ( -0.914 1.115 0.000) 1.442 9.489 ( 0.614 1.367 0.000) 1.498 9.543 ( 1.302 -1.622 0.000) 2.080 9.567 ( -1.412 1.504 0.000) 2.063 9.617 ( -0.638 -1.588 0.000) 1.711 ======================= Grid point 12 (9/36) ======================= q-point: ( 0.40 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 1.317 7.365 0.000) 7.482 0.569 ( 1.053 7.878 0.000) 7.948 0.637 ( 7.612 6.017 0.000) 9.703 0.751 ( -1.939 4.918 0.000) 5.286 0.845 ( 6.633 5.751 0.000) 8.779 0.896 ( 3.150 -1.828 0.000) 3.642 0.937 ( -1.466 4.822 0.000) 5.040 0.957 ( -2.277 0.978 0.000) 2.478 1.010 ( 1.460 1.624 0.000) 2.184 1.027 ( 3.284 1.643 0.000) 3.672 1.059 ( -1.395 4.991 0.000) 5.183 1.084 ( 2.685 2.562 0.000) 3.712 1.100 ( -1.059 3.624 0.000) 3.776 1.106 ( 2.689 0.004 0.000) 2.689 1.198 ( -0.490 0.690 0.000) 0.846 1.206 ( -1.256 -0.834 0.000) 1.508 1.324 ( -0.702 1.861 0.000) 1.989 1.342 ( -0.671 2.613 0.000) 2.697 1.351 ( -0.141 1.935 0.000) 1.940 1.363 ( -2.448 0.837 0.000) 2.587 1.492 ( 0.887 10.513 0.000) 10.550 1.535 ( -3.275 10.134 0.000) 10.650 1.640 ( 0.295 11.095 0.000) 11.099 1.642 ( -0.276 10.710 0.000) 10.713 1.948 ( 1.018 1.370 0.000) 1.707 1.975 ( -1.503 1.174 0.000) 1.907 2.033 ( 1.832 1.132 0.000) 2.153 2.066 ( -1.181 3.408 0.000) 3.607 2.100 ( -0.593 4.062 0.000) 4.105 2.113 ( -2.094 0.803 0.000) 2.242 2.196 ( 0.826 1.427 0.000) 1.648 2.222 ( -1.814 0.909 0.000) 2.029 2.281 ( 1.802 2.685 0.000) 3.234 2.342 ( -3.994 1.810 0.000) 4.385 2.371 ( 1.069 -0.307 0.000) 1.112 2.403 ( -1.997 0.361 0.000) 2.030 2.624 ( 1.673 2.248 0.000) 2.803 2.648 ( -0.526 0.909 0.000) 1.050 2.694 ( 1.878 0.373 0.000) 1.915 2.700 ( 0.944 -0.078 0.000) 0.947 2.802 ( 1.793 1.340 0.000) 2.239 2.829 ( 0.421 1.386 0.000) 1.449 2.924 ( 0.281 -1.143 0.000) 1.177 2.947 ( 0.603 -1.479 0.000) 1.597 2.959 ( 1.008 -1.513 0.000) 1.818 2.966 ( -0.462 -2.617 0.000) 2.658 2.981 ( 0.841 -2.161 0.000) 2.319 2.997 ( -2.580 -0.873 0.000) 2.724 3.055 ( 0.809 0.049 0.000) 0.810 3.061 ( 0.743 -0.549 0.000) 0.924 3.078 ( -0.798 -0.980 0.000) 1.263 3.091 ( -1.999 -1.872 0.000) 2.739 3.280 ( 0.431 -0.356 0.000) 0.559 3.290 ( -0.467 -0.553 0.000) 0.723 3.295 ( 0.490 -0.969 0.000) 1.085 3.303 ( -0.476 1.095 0.000) 1.194 3.334 ( 0.840 -2.126 0.000) 2.285 3.354 ( -0.781 -2.294 0.000) 2.423 3.380 ( -0.097 -1.496 0.000) 1.499 3.383 ( -0.497 -2.409 0.000) 2.460 3.481 ( 0.537 -3.343 0.000) 3.386 3.490 ( -0.490 -3.459 0.000) 3.494 3.527 ( 1.312 -3.741 0.000) 3.964 3.537 ( 0.383 -4.158 0.000) 4.175 4.031 ( 0.712 -0.453 0.000) 0.844 4.045 ( -0.616 -0.331 0.000) 0.700 4.104 ( 1.353 -2.385 0.000) 2.742 4.120 ( -0.021 -2.833 0.000) 2.833 8.318 ( 0.222 -0.959 0.000) 0.984 8.324 ( -0.354 -0.948 0.000) 1.012 8.337 ( 0.419 -1.192 0.000) 1.263 8.343 ( -0.110 -1.167 0.000) 1.172 9.165 ( 1.202 -0.695 0.000) 1.388 9.198 ( -1.236 -1.143 0.000) 1.684 9.205 ( -0.740 -1.173 0.000) 1.387 9.206 ( -0.204 -1.031 0.000) 1.051 9.297 ( 2.598 0.268 0.000) 2.612 9.319 ( 0.352 -0.374 0.000) 0.514 9.326 ( -0.273 0.904 0.000) 0.945 9.344 ( -1.897 0.663 0.000) 2.009 9.508 ( 1.213 1.758 0.000) 2.136 9.536 ( -1.491 1.914 0.000) 2.426 9.572 ( 1.412 -1.613 0.000) 2.143 9.598 ( -1.118 -1.630 0.000) 1.976 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 0.000 7.251 0.000) 7.251 0.654 ( 0.000 10.849 0.000) 10.849 0.657 ( 0.000 -5.797 0.000) 5.797 0.703 ( 0.000 8.433 0.000) 8.433 0.761 ( 0.000 3.672 0.000) 3.672 0.826 ( 0.000 0.323 0.000) 0.323 0.863 ( 0.000 -6.989 0.000) 6.989 0.877 ( 0.000 -4.388 0.000) 4.388 0.972 ( 0.000 -0.417 0.000) 0.417 0.985 ( 0.000 5.413 0.000) 5.413 1.044 ( 0.000 -4.183 0.000) 4.183 1.060 ( 0.000 0.418 0.000) 0.418 1.131 ( 0.000 -2.529 0.000) 2.529 1.136 ( 0.000 -0.428 0.000) 0.428 1.196 ( 0.000 5.665 0.000) 5.665 1.264 ( 0.000 -0.986 0.000) 0.986 1.408 ( 0.000 2.278 0.000) 2.278 1.425 ( 0.000 0.404 0.000) 0.404 1.442 ( 0.000 2.366 0.000) 2.366 1.466 ( 0.000 -0.244 0.000) 0.244 1.734 ( 0.000 6.595 0.000) 6.595 1.762 ( 0.000 4.209 0.000) 4.209 1.817 ( 0.000 5.409 0.000) 5.409 1.827 ( 0.000 3.676 0.000) 3.676 1.991 ( 0.000 3.948 0.000) 3.948 1.998 ( 0.000 2.386 0.000) 2.386 2.068 ( 0.000 3.997 0.000) 3.997 2.118 ( 0.000 -0.827 0.000) 0.827 2.227 ( 0.000 3.860 0.000) 3.860 2.233 ( 0.000 3.511 0.000) 3.511 2.255 ( 0.000 3.635 0.000) 3.635 2.275 ( 0.000 -1.140 0.000) 1.140 2.323 ( 0.000 0.588 0.000) 0.588 2.337 ( 0.000 -2.990 0.000) 2.990 2.462 ( 0.000 0.167 0.000) 0.167 2.494 ( 0.000 -2.236 0.000) 2.236 2.596 ( 0.000 0.551 0.000) 0.551 2.625 ( 0.000 -1.828 0.000) 1.828 2.655 ( 0.000 1.715 0.000) 1.715 2.677 ( 0.000 -0.716 0.000) 0.716 2.762 ( 0.000 -0.286 0.000) 0.286 2.785 ( 0.000 -2.284 0.000) 2.284 2.804 ( 0.000 1.062 0.000) 1.062 2.806 ( 0.000 1.369 0.000) 1.369 2.851 ( 0.000 -0.733 0.000) 0.733 2.890 ( 0.000 -3.451 0.000) 3.451 3.011 ( 0.000 0.405 0.000) 0.405 3.038 ( 0.000 -2.541 0.000) 2.541 3.058 ( 0.000 -0.313 0.000) 0.313 3.072 ( 0.000 -1.341 0.000) 1.341 3.083 ( 0.000 0.241 0.000) 0.241 3.108 ( 0.000 -2.109 0.000) 2.109 3.192 ( 0.000 -0.812 0.000) 0.812 3.240 ( 0.000 -3.335 0.000) 3.335 3.287 ( 0.000 -0.537 0.000) 0.537 3.299 ( 0.000 -1.149 0.000) 1.149 3.325 ( 0.000 1.026 0.000) 1.026 3.353 ( 0.000 -2.282 0.000) 2.282 3.383 ( 0.000 0.705 0.000) 0.705 3.384 ( 0.000 0.546 0.000) 0.546 3.417 ( 0.000 -0.895 0.000) 0.895 3.431 ( 0.000 -2.645 0.000) 2.645 3.441 ( 0.000 -0.957 0.000) 0.957 3.441 ( 0.000 -0.635 0.000) 0.635 4.011 ( 0.000 0.496 0.000) 0.496 4.029 ( 0.000 -1.255 0.000) 1.255 4.057 ( 0.000 -0.016 0.000) 0.016 4.062 ( 0.000 -0.513 0.000) 0.513 8.302 ( 0.000 -0.319 0.000) 0.319 8.305 ( 0.000 -0.593 0.000) 0.593 8.319 ( 0.000 -0.126 0.000) 0.126 8.324 ( 0.000 -0.635 0.000) 0.635 9.188 ( 0.000 0.545 0.000) 0.545 9.192 ( 0.000 0.601 0.000) 0.601 9.209 ( 0.000 0.685 0.000) 0.685 9.220 ( 0.000 0.120 0.000) 0.120 9.230 ( 0.000 -1.414 0.000) 1.414 9.250 ( 0.000 -2.570 0.000) 2.570 9.352 ( 0.000 1.064 0.000) 1.064 9.378 ( 0.000 -1.345 0.000) 1.345 9.509 ( 0.000 1.028 0.000) 1.028 9.516 ( 0.000 0.102 0.000) 0.102 9.598 ( 0.000 0.424 0.000) 0.424 9.605 ( 0.000 -0.451 0.000) 0.451 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.20 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 5.821 6.426 0.000) 8.671 0.680 ( 2.320 1.344 0.000) 2.681 0.692 ( 2.673 9.194 0.000) 9.575 0.763 ( 4.546 1.377 0.000) 4.750 0.798 ( 3.188 2.917 0.000) 4.321 0.844 ( 1.623 0.780 0.000) 1.801 0.880 ( 1.690 -6.370 0.000) 6.590 0.906 ( 2.300 -4.980 0.000) 5.485 0.985 ( 1.048 0.884 0.000) 1.371 1.018 ( 2.717 4.582 0.000) 5.327 1.048 ( 0.870 -2.856 0.000) 2.985 1.082 ( 1.940 0.944 0.000) 2.157 1.122 ( -0.395 -0.075 0.000) 0.402 1.162 ( 1.622 -2.398 0.000) 2.895 1.189 ( -0.850 4.083 0.000) 4.170 1.244 ( -1.911 -1.028 0.000) 2.169 1.390 ( -1.561 1.953 0.000) 2.500 1.405 ( -1.755 0.335 0.000) 1.786 1.417 ( -1.957 2.286 0.000) 3.009 1.437 ( -2.527 -0.031 0.000) 2.527 1.720 ( -0.837 7.823 0.000) 7.868 1.774 ( 0.625 2.591 0.000) 2.665 1.791 ( -2.260 5.891 0.000) 6.310 1.811 ( -1.269 3.324 0.000) 3.558 1.999 ( 0.827 4.281 0.000) 4.360 2.021 ( 1.783 2.146 0.000) 2.790 2.061 ( -0.640 4.042 0.000) 4.092 2.112 ( -0.612 -0.747 0.000) 0.966 2.211 ( -1.729 4.236 0.000) 4.575 2.218 ( -1.328 3.564 0.000) 3.803 2.246 ( -0.314 3.770 0.000) 3.783 2.259 ( -1.331 -0.960 0.000) 1.641 2.301 ( -1.649 -0.955 0.000) 1.906 2.330 ( 0.174 -2.435 0.000) 2.441 2.419 ( -3.636 0.054 0.000) 3.636 2.454 ( -3.391 -2.206 0.000) 4.045 2.635 ( 2.834 0.498 0.000) 2.877 2.646 ( 0.663 2.207 0.000) 2.304 2.650 ( 1.869 -0.727 0.000) 2.005 2.673 ( 0.852 -0.530 0.000) 1.004 2.781 ( 1.964 0.792 0.000) 2.117 2.821 ( 1.085 1.969 0.000) 2.249 2.821 ( 3.203 -3.058 0.000) 4.428 2.878 ( 2.037 -2.603 0.000) 3.306 2.893 ( 4.322 0.159 0.000) 4.325 2.909 ( 2.014 -1.399 0.000) 2.452 2.994 ( -1.842 0.230 0.000) 1.857 3.021 ( -1.980 -2.388 0.000) 3.102 3.046 ( -0.674 -0.301 0.000) 0.738 3.063 ( -0.699 -1.448 0.000) 1.608 3.067 ( -0.824 -0.023 0.000) 0.824 3.085 ( -1.658 -1.875 0.000) 2.503 3.197 ( 0.337 -1.284 0.000) 1.328 3.239 ( -0.133 -3.550 0.000) 3.552 3.278 ( -0.826 -0.424 0.000) 0.928 3.300 ( -0.382 -1.904 0.000) 1.942 3.330 ( 0.498 0.792 0.000) 0.936 3.348 ( -0.254 -1.427 0.000) 1.450 3.366 ( -1.082 0.459 0.000) 1.175 3.372 ( -0.904 -0.196 0.000) 0.925 3.442 ( 0.552 0.095 0.000) 0.560 3.443 ( 1.084 -1.033 0.000) 1.497 3.446 ( 1.992 -0.958 0.000) 2.210 3.459 ( 1.206 -1.527 0.000) 1.946 4.018 ( 0.639 0.593 0.000) 0.872 4.039 ( 0.891 -1.477 0.000) 1.724 4.055 ( -0.222 0.271 0.000) 0.351 4.069 ( 0.411 -1.130 0.000) 1.203 8.303 ( 0.109 -0.220 0.000) 0.246 8.308 ( 0.284 -0.701 0.000) 0.757 8.318 ( -0.133 -0.175 0.000) 0.219 8.324 ( -0.036 -0.653 0.000) 0.654 9.164 ( -0.786 0.943 0.000) 1.228 9.190 ( -0.777 -1.419 0.000) 1.618 9.200 ( -0.759 0.310 0.000) 0.820 9.215 ( -1.366 -1.130 0.000) 1.772 9.248 ( 2.405 0.762 0.000) 2.523 9.273 ( 1.675 -1.650 0.000) 2.351 9.348 ( -0.394 0.862 0.000) 0.948 9.370 ( -0.846 -1.083 0.000) 1.375 9.518 ( 0.889 1.158 0.000) 1.460 9.529 ( 1.103 -0.126 0.000) 1.110 9.589 ( -0.804 0.652 0.000) 1.036 9.598 ( -0.641 -0.448 0.000) 0.782 ======================= Grid point 17 (12/36) ======================= q-point: ( 0.40 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 2.873 5.734 0.000) 6.413 0.725 ( 0.305 7.479 0.000) 7.485 0.755 ( 5.589 3.718 0.000) 6.713 0.845 ( 2.685 -1.089 0.000) 2.897 0.851 ( -2.000 2.903 0.000) 3.525 0.858 ( 1.171 -2.538 0.000) 2.795 0.926 ( 2.380 -5.440 0.000) 5.938 0.944 ( 1.071 -3.513 0.000) 3.672 1.025 ( 2.890 3.296 0.000) 4.383 1.062 ( 0.548 3.168 0.000) 3.215 1.083 ( 1.823 -1.639 0.000) 2.452 1.106 ( -0.920 -0.150 0.000) 0.932 1.131 ( 2.204 2.285 0.000) 3.175 1.163 ( -1.180 2.163 0.000) 2.464 1.181 ( -0.030 -1.979 0.000) 1.979 1.196 ( -2.231 -1.025 0.000) 2.455 1.363 ( -0.407 1.389 0.000) 1.447 1.372 ( -0.806 0.372 0.000) 0.888 1.381 ( -1.511 0.949 0.000) 1.784 1.383 ( -2.001 0.929 0.000) 2.206 1.714 ( 0.460 8.143 0.000) 8.156 1.741 ( -2.155 7.135 0.000) 7.453 1.780 ( 0.102 1.530 0.000) 1.533 1.788 ( -0.792 2.286 0.000) 2.420 2.019 ( 1.047 4.634 0.000) 4.751 2.042 ( -1.133 4.312 0.000) 4.458 2.060 ( 1.859 1.215 0.000) 2.221 2.092 ( -1.260 -0.238 0.000) 1.282 2.180 ( -0.687 4.345 0.000) 4.399 2.188 ( -1.262 3.585 0.000) 3.801 2.236 ( -0.538 -0.033 0.000) 0.539 2.239 ( -0.539 1.624 0.000) 1.711 2.293 ( 1.232 0.027 0.000) 1.232 2.342 ( -3.341 0.338 0.000) 3.358 2.349 ( 1.536 -2.254 0.000) 2.727 2.391 ( -2.542 -2.174 0.000) 3.345 2.669 ( 0.807 1.456 0.000) 1.664 2.670 ( 0.816 2.211 0.000) 2.357 2.696 ( 1.550 -0.651 0.000) 1.681 2.699 ( 1.003 -0.459 0.000) 1.103 2.838 ( 3.270 2.165 0.000) 3.921 2.854 ( 2.121 1.467 0.000) 2.579 2.893 ( 2.933 -3.123 0.000) 4.284 2.900 ( 0.268 -2.039 0.000) 2.057 2.925 ( 0.012 -0.544 0.000) 0.544 2.936 ( -3.031 -0.112 0.000) 3.033 2.944 ( -0.113 -1.623 0.000) 1.627 2.967 ( -2.758 -2.361 0.000) 3.630 3.048 ( 0.711 -0.456 0.000) 0.845 3.053 ( -0.157 -0.641 0.000) 0.660 3.054 ( -0.538 -0.487 0.000) 0.725 3.063 ( -0.532 -1.055 0.000) 1.182 3.214 ( 1.496 -1.897 0.000) 2.416 3.242 ( 0.787 -3.481 0.000) 3.569 3.251 ( -1.790 -1.175 0.000) 2.142 3.274 ( -1.923 -2.883 0.000) 3.466 3.341 ( 0.392 0.667 0.000) 0.774 3.349 ( -0.529 0.624 0.000) 0.818 3.349 ( 0.291 -0.490 0.000) 0.570 3.357 ( -0.495 -0.287 0.000) 0.572 3.459 ( 0.780 0.517 0.000) 0.936 3.463 ( 0.490 0.231 0.000) 0.542 3.480 ( 1.038 -1.359 0.000) 1.710 3.482 ( 0.746 -1.710 0.000) 1.866 4.033 ( 0.808 0.719 0.000) 1.082 4.047 ( -0.514 0.632 0.000) 0.814 4.060 ( 0.930 -1.829 0.000) 2.052 4.072 ( -0.192 -1.813 0.000) 1.823 8.307 ( 0.271 -0.083 0.000) 0.283 8.313 ( -0.325 -0.074 0.000) 0.334 8.315 ( 0.374 -0.847 0.000) 0.926 8.322 ( -0.209 -0.833 0.000) 0.859 9.162 ( 0.506 0.384 0.000) 0.635 9.180 ( -0.154 -1.298 0.000) 1.307 9.182 ( -1.200 -0.318 0.000) 1.241 9.186 ( -0.878 -0.649 0.000) 1.092 9.299 ( 2.342 0.177 0.000) 2.349 9.308 ( 1.652 -0.633 0.000) 1.769 9.334 ( -1.048 0.301 0.000) 1.091 9.344 ( -1.667 -0.537 0.000) 1.751 9.541 ( 1.268 1.221 0.000) 1.760 9.555 ( 1.300 -0.366 0.000) 1.351 9.567 ( -1.213 1.033 0.000) 1.593 9.580 ( -1.071 -0.440 0.000) 1.158 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.157 ( 0.000 0.000 8.233) 8.233 0.264 ( 0.000 0.000 12.561) 12.561 0.394 ( 0.000 0.000 7.683) 7.683 0.445 ( 0.000 0.000 -5.606) 5.606 0.469 ( 0.000 0.000 11.036) 11.036 0.484 ( 0.000 0.000 23.184) 23.184 0.578 ( 0.000 0.000 0.381) 0.381 0.645 ( 0.000 0.000 -4.775) 4.775 0.727 ( 0.000 0.000 5.144) 5.144 0.830 ( 0.000 0.000 0.770) 0.770 0.841 ( 0.000 0.000 -5.031) 5.031 0.924 ( 0.000 0.000 -0.858) 0.858 0.936 ( 0.000 0.000 -3.183) 3.183 1.133 ( 0.000 0.000 -3.074) 3.074 1.180 ( 0.000 0.000 -1.448) 1.448 1.198 ( 0.000 0.000 -1.818) 1.818 1.200 ( 0.000 0.000 -1.713) 1.713 1.242 ( 0.000 0.000 -9.468) 9.468 1.314 ( 0.000 0.000 1.826) 1.826 1.348 ( 0.000 0.000 0.438) 0.438 1.418 ( 0.000 0.000 -0.894) 0.894 1.493 ( 0.000 0.000 2.108) 2.108 1.500 ( 0.000 0.000 -3.233) 3.233 1.542 ( 0.000 0.000 -0.799) 0.799 1.929 ( 0.000 0.000 0.817) 0.817 2.013 ( 0.000 0.000 0.673) 0.673 2.025 ( 0.000 0.000 -3.771) 3.771 2.033 ( 0.000 0.000 1.532) 1.532 2.042 ( 0.000 0.000 -0.828) 0.828 2.117 ( 0.000 0.000 -2.160) 2.160 2.197 ( 0.000 0.000 4.015) 4.015 2.236 ( 0.000 0.000 0.181) 0.181 2.262 ( 0.000 0.000 -0.632) 0.632 2.277 ( 0.000 0.000 2.321) 2.321 2.305 ( 0.000 0.000 -1.206) 1.206 2.384 ( 0.000 0.000 -2.186) 2.186 2.501 ( 0.000 0.000 -0.762) 0.762 2.527 ( 0.000 0.000 -2.629) 2.629 2.673 ( 0.000 0.000 3.156) 3.156 2.740 ( 0.000 0.000 -1.018) 1.018 2.782 ( 0.000 0.000 0.193) 0.193 2.822 ( 0.000 0.000 -0.667) 0.667 2.910 ( 0.000 0.000 2.197) 2.197 2.938 ( 0.000 0.000 1.814) 1.814 2.951 ( 0.000 0.000 0.614) 0.614 2.977 ( 0.000 0.000 1.222) 1.222 3.002 ( 0.000 0.000 -0.298) 0.298 3.015 ( 0.000 0.000 0.876) 0.876 3.018 ( 0.000 0.000 -1.264) 1.264 3.060 ( 0.000 0.000 -1.049) 1.049 3.233 ( 0.000 0.000 0.281) 0.281 3.239 ( 0.000 0.000 -0.036) 0.036 3.247 ( 0.000 0.000 0.285) 0.285 3.261 ( 0.000 0.000 -0.308) 0.308 3.262 ( 0.000 0.000 0.163) 0.163 3.264 ( 0.000 0.000 0.271) 0.271 3.357 ( 0.000 0.000 0.444) 0.444 3.362 ( 0.000 0.000 -0.408) 0.408 3.419 ( 0.000 0.000 -0.401) 0.401 3.428 ( 0.000 0.000 -0.439) 0.439 3.607 ( 0.000 0.000 1.125) 1.125 3.667 ( 0.000 0.000 1.110) 1.110 3.680 ( 0.000 0.000 -1.425) 1.425 3.698 ( 0.000 0.000 -0.267) 0.267 4.057 ( 0.000 0.000 0.504) 0.504 4.077 ( 0.000 0.000 -0.216) 0.216 4.117 ( 0.000 0.000 0.596) 0.596 4.151 ( 0.000 0.000 -0.802) 0.802 8.334 ( 0.000 0.000 -0.300) 0.300 8.347 ( 0.000 0.000 -0.801) 0.801 8.366 ( 0.000 0.000 0.940) 0.940 8.381 ( 0.000 0.000 0.335) 0.335 9.163 ( 0.000 0.000 0.585) 0.585 9.197 ( 0.000 0.000 0.781) 0.781 9.199 ( 0.000 0.000 -0.872) 0.872 9.214 ( 0.000 0.000 0.031) 0.031 9.226 ( 0.000 0.000 1.637) 1.637 9.279 ( 0.000 0.000 0.579) 0.579 9.299 ( 0.000 0.000 -0.297) 0.297 9.336 ( 0.000 0.000 -3.246) 3.246 9.459 ( 0.000 0.000 2.825) 2.825 9.572 ( 0.000 0.000 -2.148) 2.148 9.671 ( 0.000 0.000 0.168) 0.168 9.678 ( 0.000 0.000 -0.097) 0.097 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( 7.824 0.000 4.170) 8.866 0.331 ( 6.954 0.000 9.164) 11.504 0.377 ( -0.788 0.000 6.203) 6.253 0.441 ( -0.254 0.000 7.690) 7.694 0.510 ( 3.164 0.000 0.363) 3.184 0.592 ( 1.032 0.000 0.276) 1.068 0.662 ( 5.335 0.000 4.832) 7.198 0.708 ( 11.285 0.000 8.259) 13.984 0.768 ( 5.981 0.000 -1.917) 6.280 0.775 ( -4.532 0.000 1.594) 4.804 0.845 ( -0.010 0.000 -5.428) 5.428 0.920 ( -1.465 0.000 -3.666) 3.948 0.980 ( 3.936 0.000 -2.542) 4.686 1.104 ( -1.615 0.000 -3.352) 3.721 1.188 ( -1.128 0.000 -2.295) 2.558 1.198 ( 1.676 0.000 -0.572) 1.770 1.226 ( 2.303 0.000 -2.080) 3.104 1.237 ( -0.385 0.000 -8.232) 8.241 1.310 ( -0.432 0.000 1.581) 1.639 1.346 ( -0.290 0.000 0.092) 0.304 1.426 ( 0.614 0.000 0.782) 0.994 1.463 ( -1.292 0.000 3.467) 3.700 1.501 ( -1.490 0.000 -2.530) 2.936 1.521 ( -1.658 0.000 1.458) 2.208 1.925 ( -0.276 0.000 0.912) 0.953 1.989 ( -2.102 0.000 -0.500) 2.160 2.002 ( -0.720 0.000 0.234) 0.757 2.040 ( -0.505 0.000 -1.153) 1.259 2.054 ( 0.886 0.000 -1.582) 1.814 2.108 ( -0.824 0.000 -2.234) 2.382 2.139 ( -4.244 0.000 3.391) 5.432 2.204 ( 0.631 0.000 3.817) 3.869 2.212 ( -3.930 0.000 -1.277) 4.132 2.266 ( -0.950 0.000 2.523) 2.696 2.314 ( 0.802 0.000 -1.244) 1.480 2.377 ( -0.658 0.000 -2.071) 2.173 2.517 ( 1.636 0.000 -0.128) 1.641 2.557 ( 2.425 0.000 -2.265) 3.318 2.654 ( -0.540 0.000 1.342) 1.446 2.760 ( 0.327 0.000 2.265) 2.288 2.775 ( -1.049 0.000 -1.123) 1.537 2.857 ( 1.867 0.000 0.059) 1.868 2.927 ( 1.236 0.000 1.071) 1.636 2.943 ( 0.515 0.000 1.568) 1.650 2.969 ( 0.466 0.000 -0.985) 1.089 2.995 ( -0.987 0.000 0.086) 0.990 3.022 ( 3.121 0.000 -0.289) 3.135 3.028 ( 1.536 0.000 -2.242) 2.718 3.038 ( 0.950 0.000 -0.376) 1.021 3.061 ( 0.059 0.000 -0.892) 0.894 3.205 ( -4.959 0.000 1.653) 5.227 3.227 ( -3.151 0.000 0.250) 3.161 3.229 ( -0.133 0.000 0.239) 0.274 3.238 ( -0.172 0.000 -0.161) 0.236 3.252 ( 0.478 0.000 0.289) 0.558 3.264 ( 0.192 0.000 -0.222) 0.293 3.371 ( 1.284 0.000 0.109) 1.288 3.380 ( 1.322 0.000 -0.604) 1.454 3.402 ( -0.840 0.000 0.206) 0.865 3.428 ( -0.111 0.000 -1.193) 1.198 3.619 ( 0.748 0.000 0.911) 1.179 3.644 ( -1.189 0.000 1.039) 1.579 3.665 ( -0.887 0.000 0.640) 1.093 3.693 ( 0.248 0.000 -1.027) 1.056 4.060 ( 0.182 0.000 0.561) 0.590 4.072 ( 0.023 0.000 -0.077) 0.081 4.129 ( 1.488 0.000 0.924) 1.752 4.202 ( 1.457 0.000 -2.756) 3.117 8.339 ( 0.434 0.000 -0.217) 0.485 8.351 ( 0.384 0.000 -0.631) 0.739 8.371 ( 0.036 0.000 0.570) 0.572 8.381 ( -0.054 0.000 0.253) 0.259 9.173 ( 0.927 0.000 0.539) 1.073 9.204 ( 1.011 0.000 0.718) 1.240 9.207 ( 0.765 0.000 -0.906) 1.186 9.228 ( 1.293 0.000 -0.114) 1.298 9.269 ( -0.904 0.000 0.676) 1.129 9.269 ( 1.662 0.000 -0.452) 1.722 9.291 ( -0.777 0.000 -0.314) 0.838 9.335 ( -0.346 0.000 -2.600) 2.623 9.469 ( 0.989 0.000 1.776) 2.033 9.553 ( -1.915 0.000 -0.388) 1.954 9.626 ( -1.145 0.000 1.645) 2.004 9.679 ( -0.848 0.000 -1.112) 1.399 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( 0.363 0.000 7.236) 7.245 0.377 ( 1.113 0.000 5.736) 5.843 0.487 ( 6.166 0.000 5.367) 8.174 0.504 ( 8.701 0.000 2.251) 8.987 0.569 ( 1.548 0.000 -1.065) 1.879 0.603 ( -0.002 0.000 0.402) 0.402 0.646 ( -4.278 0.000 -0.414) 4.298 0.660 ( -5.961 0.000 2.600) 6.503 0.851 ( 0.886 0.000 -5.238) 5.313 0.883 ( -1.974 0.000 -4.563) 4.972 0.901 ( 5.501 0.000 -7.023) 8.921 0.970 ( 1.452 0.000 -6.257) 6.423 1.026 ( 8.133 0.000 2.616) 8.544 1.127 ( 1.479 0.000 1.056) 1.817 1.187 ( 1.440 0.000 -1.956) 2.428 1.221 ( -1.432 0.000 -4.515) 4.736 1.240 ( 2.111 0.000 0.173) 2.118 1.266 ( 0.458 0.000 -0.579) 0.739 1.304 ( 0.590 0.000 -0.073) 0.594 1.332 ( -1.243 0.000 -0.684) 1.419 1.421 ( -0.748 0.000 2.030) 2.163 1.439 ( -2.985 0.000 0.734) 3.074 1.455 ( -0.067 0.000 3.471) 3.471 1.475 ( -2.481 0.000 3.197) 4.047 1.925 ( 0.514 0.000 0.940) 1.072 1.949 ( -1.706 0.000 0.491) 1.775 1.997 ( 0.425 0.000 -0.409) 0.590 2.018 ( -1.371 0.000 -0.757) 1.566 2.070 ( 0.758 0.000 -2.261) 2.385 2.088 ( -0.991 0.000 -2.400) 2.596 2.103 ( 0.289 0.000 0.254) 0.385 2.137 ( -2.875 0.000 -1.263) 3.140 2.221 ( 0.962 0.000 3.521) 3.650 2.243 ( -1.164 0.000 3.115) 3.325 2.335 ( 1.158 0.000 -1.526) 1.915 2.358 ( -1.088 0.000 -1.822) 2.122 2.562 ( 2.537 0.000 0.363) 2.563 2.597 ( 0.208 0.000 -0.677) 0.708 2.651 ( 1.115 0.000 -1.115) 1.577 2.704 ( -3.193 0.000 -2.671) 4.163 2.822 ( 2.818 0.000 4.494) 5.305 2.865 ( -1.071 0.000 3.358) 3.525 2.949 ( 1.169 0.000 -0.386) 1.231 2.958 ( 0.827 0.000 1.027) 1.318 2.976 ( -0.911 0.000 0.470) 1.025 2.976 ( -0.342 0.000 -2.796) 2.817 3.054 ( 0.539 0.000 -0.468) 0.714 3.058 ( 2.103 0.000 -1.053) 2.352 3.060 ( -0.153 0.000 -0.636) 0.654 3.071 ( 1.516 0.000 -1.151) 1.904 3.111 ( -2.873 0.000 1.739) 3.359 3.148 ( -4.156 0.000 0.053) 4.156 3.230 ( 0.153 0.000 0.099) 0.183 3.234 ( -0.224 0.000 -0.074) 0.236 3.262 ( 0.365 0.000 0.095) 0.377 3.266 ( -0.045 0.000 -0.085) 0.096 3.392 ( 0.380 0.000 0.161) 0.412 3.393 ( 0.314 0.000 0.237) 0.393 3.407 ( 0.861 0.000 -0.418) 0.957 3.422 ( -0.495 0.000 -1.013) 1.128 3.625 ( 0.103 0.000 1.086) 1.091 3.631 ( -0.348 0.000 1.209) 1.258 3.668 ( 0.981 0.000 -0.506) 1.104 3.689 ( -0.742 0.000 -1.111) 1.336 4.066 ( 0.353 0.000 0.708) 0.791 4.072 ( -0.145 0.000 0.586) 0.603 4.166 ( 1.881 0.000 -0.074) 1.883 4.199 ( -1.196 0.000 -1.288) 1.757 8.350 ( 0.575 0.000 0.122) 0.588 8.358 ( 0.025 0.000 0.012) 0.028 8.369 ( 0.057 0.000 0.186) 0.194 8.376 ( -0.408 0.000 0.088) 0.417 9.199 ( 1.427 0.000 0.328) 1.465 9.221 ( -0.107 0.000 -0.660) 0.669 9.233 ( 1.642 0.000 0.618) 1.754 9.252 ( -0.092 0.000 0.575) 0.583 9.257 ( 0.459 0.000 -0.300) 0.548 9.270 ( -1.221 0.000 -0.247) 1.246 9.278 ( 0.530 0.000 0.316) 0.617 9.312 ( -1.780 0.000 -1.021) 2.052 9.492 ( 1.139 0.000 1.005) 1.519 9.516 ( -1.357 0.000 1.081) 1.735 9.630 ( 0.968 0.000 -0.733) 1.214 9.655 ( -1.353 0.000 -1.348) 1.910 ======================= Grid point 40 (16/36) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 0.000 5.209 9.507) 10.840 0.450 ( 0.000 6.287 8.887) 10.887 0.465 ( 0.000 2.695 12.205) 12.498 0.574 ( 0.000 16.550 3.428) 16.902 0.610 ( 0.000 11.056 11.490) 15.946 0.674 ( 0.000 3.345 -1.021) 3.497 0.681 ( 0.000 16.489 -3.273) 16.810 0.730 ( 0.000 8.193 -2.268) 8.501 0.754 ( 0.000 4.073 3.188) 5.172 0.856 ( 0.000 1.604 -1.043) 1.913 0.940 ( 0.000 2.748 -3.942) 4.805 0.967 ( 0.000 10.530 0.217) 10.532 1.016 ( 0.000 7.392 -1.654) 7.575 1.105 ( 0.000 -1.642 -3.305) 3.691 1.139 ( 0.000 -3.143 -2.372) 3.938 1.198 ( 0.000 -1.998 -5.666) 6.008 1.243 ( 0.000 3.703 -2.227) 4.321 1.260 ( 0.000 5.407 -2.242) 5.853 1.340 ( 0.000 2.161 1.979) 2.930 1.388 ( 0.000 3.150 -1.562) 3.516 1.426 ( 0.000 1.196 -0.949) 1.527 1.480 ( 0.000 -1.080 -2.381) 2.614 1.504 ( 0.000 3.421 2.778) 4.407 1.554 ( 0.000 2.014 -0.552) 2.088 1.919 ( 0.000 -0.537 -0.069) 0.541 1.969 ( 0.000 -1.909 -2.434) 3.093 2.055 ( 0.000 2.911 1.340) 3.205 2.065 ( 0.000 3.394 1.210) 3.603 2.081 ( 0.000 -0.976 1.318) 1.640 2.133 ( 0.000 1.023 -0.557) 1.165 2.176 ( 0.000 2.900 0.018) 2.901 2.227 ( 0.000 -1.970 -0.626) 2.067 2.291 ( 0.000 1.903 2.894) 3.464 2.343 ( 0.000 2.250 -0.324) 2.274 2.407 ( 0.000 2.001 -1.961) 2.802 2.445 ( 0.000 8.575 -8.675) 12.198 2.502 ( 0.000 0.107 -0.913) 0.919 2.526 ( 0.000 0.023 -2.767) 2.767 2.670 ( 0.000 -0.218 2.868) 2.876 2.729 ( 0.000 -0.774 -0.462) 0.902 2.779 ( 0.000 -0.303 0.146) 0.336 2.816 ( 0.000 -0.557 -0.524) 0.765 2.895 ( 0.000 -2.408 2.233) 3.284 2.897 ( 0.000 -1.336 1.703) 2.164 2.936 ( 0.000 -2.486 2.447) 3.488 2.974 ( 0.000 -1.642 -0.271) 1.664 2.984 ( 0.000 1.396 0.535) 1.495 3.030 ( 0.000 0.512 -1.817) 1.887 3.044 ( 0.000 1.675 0.722) 1.824 3.085 ( 0.000 1.389 -0.769) 1.587 3.180 ( 0.000 -3.886 0.815) 3.970 3.202 ( 0.000 -2.657 -0.326) 2.677 3.244 ( 0.000 0.898 0.169) 0.914 3.250 ( 0.000 0.898 -0.153) 0.911 3.299 ( 0.000 1.675 0.580) 1.773 3.305 ( 0.000 1.511 0.403) 1.564 3.354 ( 0.000 -0.227 -0.032) 0.229 3.355 ( 0.000 -0.747 -0.603) 0.960 3.410 ( 0.000 -0.977 0.280) 1.017 3.426 ( 0.000 -0.180 -0.093) 0.203 3.553 ( 0.000 -4.914 0.670) 4.959 3.594 ( 0.000 -6.471 0.217) 6.475 3.628 ( 0.000 -3.830 0.761) 3.905 3.646 ( 0.000 -4.884 -0.064) 4.885 4.043 ( 0.000 -1.196 0.623) 1.348 4.068 ( 0.000 -0.777 -0.349) 0.852 4.105 ( 0.000 -1.082 0.476) 1.182 4.110 ( 0.000 -2.269 1.059) 2.503 8.324 ( 0.000 -0.893 -0.366) 0.965 8.336 ( 0.000 -1.018 -0.774) 1.279 8.360 ( 0.000 -0.592 0.979) 1.144 8.373 ( 0.000 -0.755 0.443) 0.876 9.174 ( 0.000 0.638 0.842) 1.056 9.190 ( 0.000 -0.295 0.418) 0.512 9.212 ( 0.000 -0.023 0.375) 0.376 9.225 ( 0.000 0.104 1.067) 1.072 9.263 ( 0.000 2.816 -2.558) 3.804 9.280 ( 0.000 -0.406 -0.729) 0.835 9.332 ( 0.000 2.748 -0.013) 2.748 9.351 ( 0.000 0.695 -1.353) 1.521 9.460 ( 0.000 0.491 1.085) 1.191 9.550 ( 0.000 -1.918 -1.985) 2.760 9.617 ( 0.000 -2.954 2.080) 3.613 9.656 ( 0.000 -1.968 -0.384) 2.005 ======================= Grid point 41 (17/36) ======================= q-point: ( 0.20 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 5.820 4.919 7.755) 10.872 0.476 ( 1.588 5.971 6.394) 8.892 0.523 ( 2.027 4.791 10.271) 11.513 0.582 ( 1.687 16.539 4.495) 17.221 0.679 ( 2.109 6.022 -3.165) 7.122 0.706 ( 2.354 9.522 -0.000) 9.809 0.738 ( 4.973 7.796 1.146) 9.317 0.765 ( 7.238 8.660 4.695) 12.224 0.799 ( 4.214 5.476 -1.444) 7.059 0.883 ( 1.445 3.654 -3.238) 5.091 0.913 ( -3.147 9.254 0.728) 9.801 0.973 ( 1.047 2.809 -3.241) 4.415 0.999 ( -1.698 4.597 -3.512) 6.030 1.071 ( -0.393 -0.278 -2.402) 2.450 1.154 ( 0.092 -1.883 -2.326) 2.994 1.203 ( 0.288 -2.367 -5.687) 6.166 1.252 ( 1.209 4.249 -0.802) 4.490 1.281 ( 1.219 4.044 -1.550) 4.499 1.333 ( -0.162 2.288 1.759) 2.891 1.371 ( -1.232 2.041 -0.787) 2.511 1.423 ( 0.090 0.446 0.488) 0.667 1.489 ( -0.483 1.145 -0.482) 1.333 1.500 ( -0.608 2.642 1.190) 2.961 1.531 ( -1.734 2.460 1.127) 3.214 1.921 ( 0.279 -0.493 -0.283) 0.633 1.961 ( -0.664 -1.185 -2.192) 2.579 2.033 ( -1.680 2.070 1.681) 3.151 2.043 ( -1.603 2.580 1.644) 3.454 2.079 ( -0.231 -0.398 0.893) 1.005 2.135 ( 0.048 2.167 -1.620) 2.706 2.162 ( -1.064 2.948 -1.121) 3.329 2.187 ( -3.331 -1.591 -1.073) 3.845 2.276 ( -1.292 1.849 2.880) 3.659 2.337 ( -2.109 4.256 -0.836) 4.823 2.345 ( -2.723 4.857 -1.227) 5.702 2.396 ( -1.221 1.887 -2.016) 3.019 2.529 ( 2.331 1.213 -0.382) 2.656 2.561 ( 2.978 0.399 -2.316) 3.794 2.657 ( -0.335 0.320 1.410) 1.485 2.750 ( -0.462 -0.782 0.901) 1.280 2.777 ( 0.469 0.166 0.622) 0.796 2.846 ( 1.491 -1.011 0.429) 1.852 2.918 ( 1.494 -0.891 0.264) 1.759 2.934 ( 2.442 -1.102 -0.002) 2.679 2.957 ( 1.256 -1.289 1.225) 2.177 2.979 ( 0.109 -1.397 -0.223) 1.418 2.999 ( 1.424 -1.350 -0.368) 1.996 3.024 ( 0.095 0.847 -0.773) 1.151 3.053 ( 0.481 0.628 -0.339) 0.861 3.080 ( -0.280 0.950 -0.676) 1.199 3.143 ( -3.263 -3.594 1.602) 5.112 3.181 ( -2.044 -2.665 -0.425) 3.385 3.249 ( 0.377 1.057 0.143) 1.132 3.261 ( 0.651 0.926 -0.439) 1.214 3.282 ( -1.046 1.908 0.450) 2.222 3.292 ( -1.127 1.795 0.108) 2.123 3.368 ( 1.348 -0.394 -0.266) 1.429 3.373 ( 1.211 -0.724 -0.635) 1.547 3.394 ( -0.798 -0.784 0.778) 1.363 3.424 ( -0.210 -0.335 -0.549) 0.676 3.566 ( 0.916 -4.753 0.645) 4.883 3.595 ( -0.112 -4.923 0.389) 4.939 3.614 ( -0.892 -4.395 0.662) 4.533 3.635 ( -0.245 -4.985 -0.357) 5.003 4.047 ( 0.313 -1.153 0.610) 1.342 4.064 ( -0.052 -0.692 -0.230) 0.731 4.114 ( 1.322 -1.333 0.812) 2.045 4.156 ( 2.101 -3.138 -0.799) 3.860 8.329 ( 0.450 -0.907 -0.252) 1.044 8.340 ( 0.347 -1.054 -0.611) 1.267 8.363 ( 0.071 -0.721 0.712) 1.016 8.372 ( -0.128 -0.846 0.392) 0.941 9.175 ( 0.473 -0.552 0.927) 1.178 9.196 ( 0.552 0.716 0.330) 0.962 9.220 ( 0.600 -0.141 0.470) 0.775 9.247 ( 1.552 -0.076 0.246) 1.573 9.260 ( -0.704 0.711 -1.236) 1.591 9.278 ( 0.033 0.597 -0.920) 1.097 9.328 ( -0.437 2.677 -0.154) 2.717 9.344 ( -0.705 0.458 -0.801) 1.161 9.471 ( 0.936 0.400 0.791) 1.289 9.542 ( -1.008 -0.791 -0.863) 1.545 9.597 ( -0.664 -2.172 1.428) 2.683 9.650 ( -0.739 -2.297 -0.892) 2.572 ======================= Grid point 42 (18/36) ======================= q-point: ( 0.40 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 2.762 6.522 7.636) 10.415 0.517 ( -0.022 6.108 7.365) 9.569 0.531 ( 5.832 5.399 3.131) 8.542 0.658 ( -1.369 5.610 1.464) 5.958 0.682 ( 3.030 11.126 0.625) 11.548 0.752 ( 1.853 11.928 -2.242) 12.277 0.782 ( 0.946 12.179 -2.371) 12.444 0.807 ( -4.619 13.091 1.196) 13.933 0.867 ( 1.496 0.993 -5.289) 5.586 0.916 ( 0.811 1.840 -5.692) 6.037 0.926 ( -1.141 4.541 -3.968) 6.137 0.956 ( -0.128 0.434 -6.698) 6.713 1.039 ( 8.108 1.771 2.853) 8.776 1.117 ( 2.054 0.301 0.679) 2.184 1.169 ( 1.538 -1.042 -1.478) 2.374 1.196 ( -1.150 -1.958 -3.491) 4.164 1.278 ( 1.038 3.154 0.082) 3.321 1.293 ( -0.212 2.579 -0.432) 2.624 1.338 ( 0.579 2.095 0.722) 2.290 1.352 ( -0.487 1.503 0.418) 1.634 1.425 ( -0.394 0.629 1.798) 1.945 1.446 ( -2.593 1.103 0.817) 2.934 1.478 ( -0.214 4.022 2.560) 4.772 1.501 ( -1.639 3.920 2.300) 4.831 1.931 ( 0.655 -0.487 -1.110) 1.378 1.946 ( -0.744 -0.290 -1.728) 1.903 2.007 ( -0.559 1.509 1.929) 2.512 2.013 ( -1.065 2.333 1.978) 3.239 2.082 ( 0.805 -0.429 -0.317) 0.966 2.117 ( -2.557 -0.637 -1.754) 3.166 2.136 ( -0.111 2.911 -1.944) 3.502 2.144 ( -0.746 3.215 -2.293) 4.018 2.258 ( -0.039 2.114 2.916) 3.602 2.277 ( -1.815 3.728 1.717) 4.488 2.352 ( 0.808 1.331 -1.009) 1.856 2.372 ( -1.094 1.136 -1.613) 2.256 2.583 ( 2.642 1.871 0.325) 3.253 2.617 ( 0.681 1.745 -0.703) 2.001 2.653 ( 1.160 0.258 -0.737) 1.399 2.705 ( -2.723 0.151 -1.927) 3.339 2.823 ( 2.498 0.201 3.887) 4.625 2.856 ( -0.504 -0.719 2.759) 2.895 2.937 ( 0.871 -0.937 -0.626) 1.424 2.957 ( -0.777 -0.334 -0.307) 0.900 2.977 ( 0.361 -0.200 0.193) 0.455 2.979 ( 0.577 0.364 -0.786) 1.041 3.028 ( 1.230 -2.279 -0.058) 2.590 3.045 ( 1.125 -0.767 -0.519) 1.457 3.059 ( 0.366 -0.549 -0.857) 1.081 3.074 ( -0.836 -1.685 1.106) 2.182 3.077 ( -1.111 -0.530 -0.419) 1.300 3.122 ( -3.416 -1.962 -0.551) 3.978 3.256 ( 0.281 1.766 0.036) 1.789 3.263 ( -0.504 2.141 -0.022) 2.200 3.271 ( 0.206 0.836 -0.076) 0.864 3.277 ( -0.362 1.017 -0.157) 1.091 3.386 ( 0.410 -0.931 0.219) 1.041 3.389 ( 0.351 -0.642 0.072) 0.735 3.401 ( 0.850 -0.563 0.010) 1.019 3.416 ( -0.582 -0.539 -0.437) 0.906 3.579 ( 0.276 -4.340 0.833) 4.428 3.585 ( -0.506 -4.126 0.951) 4.265 3.616 ( 0.881 -4.705 -0.519) 4.815 3.632 ( -0.403 -5.031 -0.895) 5.126 4.055 ( 0.443 -0.955 0.648) 1.237 4.062 ( -0.207 -0.819 0.410) 0.939 4.147 ( 1.598 -1.752 -0.019) 2.371 4.171 ( -0.509 -2.449 -0.811) 2.629 8.340 ( 0.547 -0.917 0.099) 1.073 8.346 ( 0.106 -1.061 -0.030) 1.067 8.361 ( -0.020 -0.742 0.247) 0.782 8.367 ( -0.370 -0.878 0.123) 0.960 9.196 ( 1.498 -1.219 0.642) 2.035 9.211 ( 0.872 0.255 0.095) 0.914 9.226 ( -0.296 -0.574 0.238) 0.688 9.231 ( -1.734 -1.255 0.069) 2.142 9.282 ( 1.613 1.211 -0.092) 2.019 9.289 ( 1.211 1.640 -0.380) 2.074 9.311 ( -1.224 1.843 -0.141) 2.217 9.321 ( -1.523 1.046 -0.224) 1.861 9.492 ( 1.100 0.245 0.795) 1.379 9.516 ( -1.237 0.248 0.770) 1.478 9.604 ( 0.978 -2.199 -0.823) 2.543 9.628 ( -1.238 -2.239 -1.275) 2.859 ======================= Grid point 45 (19/36) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 0.000 9.869 4.700) 10.931 0.526 ( 0.000 3.593 10.219) 10.833 0.560 ( 0.000 6.043 3.891) 7.187 0.708 ( 0.000 2.880 1.088) 3.078 0.748 ( 0.000 -2.642 -1.511) 3.044 0.771 ( 0.000 7.896 8.031) 11.263 0.868 ( 0.000 6.209 1.287) 6.341 0.913 ( 0.000 1.475 -1.298) 1.965 0.927 ( 0.000 4.857 -0.752) 4.915 0.956 ( 0.000 -0.935 -4.049) 4.155 0.961 ( 0.000 12.474 -1.692) 12.589 1.065 ( 0.000 -4.459 -1.784) 4.803 1.094 ( 0.000 -0.619 -2.593) 2.665 1.125 ( 0.000 3.851 0.697) 3.914 1.160 ( 0.000 0.368 -3.647) 3.666 1.182 ( 0.000 3.893 -3.370) 5.149 1.330 ( 0.000 4.229 -0.358) 4.245 1.351 ( 0.000 4.098 -1.624) 4.408 1.401 ( 0.000 1.893 0.118) 1.897 1.435 ( 0.000 1.174 -2.243) 2.532 1.550 ( 0.000 9.545 0.266) 9.549 1.565 ( 0.000 12.734 -0.437) 12.742 1.642 ( 0.000 9.634 1.347) 9.728 1.669 ( 0.000 9.315 -0.180) 9.317 1.921 ( 0.000 1.099 -0.671) 1.288 1.946 ( 0.000 -0.082 -2.167) 2.169 2.056 ( 0.000 -0.600 2.195) 2.276 2.099 ( 0.000 1.040 -0.483) 1.146 2.153 ( 0.000 4.597 1.060) 4.718 2.170 ( 0.000 2.385 0.032) 2.386 2.215 ( 0.000 1.609 0.922) 1.855 2.244 ( 0.000 3.143 -1.061) 3.317 2.329 ( 0.000 1.553 2.948) 3.331 2.374 ( 0.000 0.545 0.641) 0.841 2.444 ( 0.000 1.103 -1.167) 1.606 2.501 ( 0.000 -0.404 -1.229) 1.294 2.530 ( 0.000 0.320 -3.288) 3.303 2.544 ( 0.000 2.024 -6.462) 6.772 2.672 ( 0.000 0.588 2.353) 2.425 2.716 ( 0.000 -0.473 0.086) 0.481 2.764 ( 0.000 -1.177 -0.033) 1.178 2.804 ( 0.000 -0.421 -0.540) 0.685 2.854 ( 0.000 -2.652 1.707) 3.154 2.860 ( 0.000 -0.745 3.421) 3.501 2.900 ( 0.000 -1.174 2.679) 2.925 2.936 ( 0.000 -2.208 -0.726) 2.324 3.004 ( 0.000 0.520 0.183) 0.552 3.033 ( 0.000 -0.276 -1.656) 1.679 3.073 ( 0.000 1.041 0.513) 1.160 3.096 ( 0.000 -0.317 0.349) 0.472 3.115 ( 0.000 -2.590 0.326) 2.610 3.149 ( 0.000 -2.500 -0.691) 2.594 3.263 ( 0.000 0.652 -0.050) 0.654 3.267 ( 0.000 0.111 -0.176) 0.208 3.296 ( 0.000 -3.081 -0.265) 3.092 3.308 ( 0.000 -2.296 -0.633) 2.382 3.348 ( 0.000 0.863 -0.710) 1.117 3.355 ( 0.000 0.154 -0.798) 0.813 3.371 ( 0.000 -1.886 2.429) 3.075 3.417 ( 0.000 -1.170 0.624) 1.326 3.463 ( 0.000 -2.302 -0.345) 2.327 3.468 ( 0.000 -4.725 -0.262) 4.733 3.519 ( 0.000 -6.690 0.072) 6.690 3.523 ( 0.000 -5.938 0.011) 5.938 4.021 ( 0.000 -0.734 0.753) 1.052 4.051 ( 0.000 -0.878 -0.475) 0.998 4.073 ( 0.000 -1.364 0.703) 1.535 4.080 ( 0.000 -1.140 0.207) 1.159 8.303 ( 0.000 -1.007 -0.519) 1.133 8.311 ( 0.000 -1.253 -0.773) 1.472 8.346 ( 0.000 -0.670 1.017) 1.218 8.355 ( 0.000 -0.946 0.640) 1.142 9.180 ( 0.000 0.170 0.423) 0.456 9.186 ( 0.000 -0.030 0.341) 0.342 9.215 ( 0.000 0.255 0.870) 0.906 9.230 ( 0.000 0.193 0.931) 0.951 9.255 ( 0.000 -1.545 -0.858) 1.767 9.296 ( 0.000 -0.090 -1.490) 1.493 9.342 ( 0.000 -0.769 1.200) 1.425 9.380 ( 0.000 1.139 -0.218) 1.160 9.482 ( 0.000 1.496 -0.016) 1.496 9.513 ( 0.000 -1.059 -1.242) 1.632 9.587 ( 0.000 -0.229 0.348) 0.416 9.616 ( 0.000 -1.580 -0.682) 1.721 ======================= Grid point 46 (20/36) ======================= q-point: ( 0.20 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 3.837 8.287 5.047) 10.434 0.586 ( 2.223 5.306 2.703) 6.356 0.607 ( 4.087 4.227 7.879) 9.831 0.736 ( 2.062 3.210 -0.064) 3.816 0.773 ( 2.713 0.799 -0.599) 2.891 0.809 ( 3.107 5.008 4.470) 7.397 0.883 ( 1.591 4.881 -1.109) 5.252 0.914 ( -0.021 -0.344 -2.897) 2.917 0.950 ( 1.088 3.945 -3.449) 5.352 0.975 ( 1.355 2.096 -2.027) 3.215 0.992 ( 3.205 8.172 -1.148) 8.853 1.041 ( -0.957 -0.438 -0.750) 1.292 1.100 ( -0.772 2.081 -0.830) 2.370 1.133 ( 1.201 1.364 0.281) 1.839 1.168 ( 0.627 1.194 -3.233) 3.503 1.177 ( -0.500 3.645 -2.705) 4.566 1.336 ( 0.729 2.914 0.117) 3.006 1.352 ( 0.164 3.952 0.186) 3.960 1.389 ( -1.012 1.403 0.192) 1.741 1.411 ( -2.098 1.596 -1.463) 3.014 1.514 ( -1.351 10.489 1.206) 10.644 1.583 ( -0.990 9.632 -1.617) 9.817 1.639 ( 0.196 9.990 1.697) 10.135 1.666 ( -0.108 9.961 0.638) 9.982 1.924 ( 0.284 1.218 -0.714) 1.440 1.952 ( 0.420 0.730 -2.426) 2.569 2.039 ( -1.255 -0.414 1.624) 2.093 2.084 ( -1.253 1.349 -0.476) 1.902 2.141 ( -1.002 4.238 1.425) 4.582 2.169 ( -1.073 2.122 -0.055) 2.378 2.187 ( -1.131 2.253 0.545) 2.579 2.228 ( -1.287 2.838 -1.654) 3.528 2.308 ( -1.581 1.252 2.234) 3.010 2.366 ( -0.217 0.286 0.585) 0.686 2.411 ( -3.112 0.860 -1.409) 3.523 2.451 ( -4.366 1.670 -1.933) 5.059 2.561 ( 3.307 1.644 -1.790) 4.104 2.572 ( 3.835 0.577 -2.485) 4.606 2.670 ( 0.015 1.016 1.804) 2.071 2.738 ( -0.458 -0.325 0.748) 0.935 2.778 ( 2.079 -0.177 1.367) 2.495 2.824 ( 1.235 -0.827 0.336) 1.524 2.887 ( 3.000 -2.254 -0.131) 3.755 2.913 ( 3.250 -1.069 0.767) 3.506 2.920 ( 1.594 -1.299 1.431) 2.506 2.945 ( 0.976 -2.042 -0.003) 2.263 2.991 ( -1.183 0.046 0.050) 1.185 3.033 ( -0.056 -0.424 -1.590) 1.647 3.066 ( -0.685 0.565 0.405) 0.976 3.078 ( -2.425 -1.877 0.496) 3.106 3.090 ( -0.890 -0.782 0.592) 1.325 3.129 ( -1.898 -2.411 -0.678) 3.143 3.269 ( 0.510 0.617 -0.062) 0.803 3.278 ( 0.714 0.250 -0.539) 0.929 3.296 ( -0.002 -2.230 0.071) 2.231 3.307 ( -0.382 -1.862 -0.277) 1.921 3.341 ( -0.555 -0.766 -0.312) 0.996 3.353 ( -0.241 -0.968 -0.994) 1.409 3.372 ( 0.406 -1.068 1.423) 1.825 3.410 ( -0.672 -1.737 0.376) 1.900 3.474 ( 0.822 -2.999 0.233) 3.118 3.489 ( 1.616 -3.990 -0.269) 4.313 3.508 ( -0.787 -5.254 0.140) 5.314 3.521 ( 0.119 -5.290 -0.129) 5.293 4.026 ( 0.442 -0.684 0.656) 1.046 4.050 ( -0.031 -0.551 -0.448) 0.711 4.082 ( 0.843 -1.705 0.652) 2.011 4.101 ( 1.328 -2.222 -0.124) 2.591 8.308 ( 0.455 -1.010 -0.365) 1.166 8.315 ( 0.348 -1.229 -0.610) 1.416 8.346 ( -0.082 -0.833 0.804) 1.161 8.352 ( -0.264 -1.015 0.552) 1.185 9.167 ( -0.217 -0.113 1.012) 1.042 9.196 ( 0.190 -0.342 -0.212) 0.445 9.224 ( -0.497 -0.312 0.902) 1.076 9.233 ( 0.035 -0.869 -0.191) 0.890 9.252 ( 0.992 -0.310 0.272) 1.074 9.299 ( 0.446 0.076 -1.209) 1.291 9.340 ( -0.205 -0.378 0.929) 1.024 9.371 ( -0.930 0.913 -0.241) 1.325 9.490 ( 0.748 1.451 0.183) 1.643 9.526 ( 1.057 -0.646 -1.352) 1.834 9.573 ( -1.155 0.078 0.477) 1.252 9.607 ( -0.790 -1.554 -0.847) 1.938 ======================= Grid point 47 (21/36) ======================= q-point: ( 0.40 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 4.944 6.140 2.790) 8.362 0.624 ( 1.424 5.470 3.531) 6.665 0.652 ( 1.988 5.143 4.817) 7.321 0.740 ( -2.830 4.346 -0.705) 5.234 0.848 ( 3.562 0.214 -3.300) 4.861 0.873 ( 2.073 1.169 -1.815) 2.993 0.912 ( -0.094 1.574 -4.550) 4.816 0.918 ( 1.485 4.942 -1.635) 5.413 0.939 ( -1.364 0.239 -5.280) 5.459 0.971 ( -1.676 4.730 -1.839) 5.344 1.048 ( 1.722 4.632 -1.362) 5.126 1.063 ( 0.651 3.332 -0.307) 3.409 1.113 ( 2.947 4.277 1.658) 5.452 1.152 ( 0.391 -0.511 0.574) 0.862 1.172 ( 0.183 2.633 -0.659) 2.721 1.173 ( -0.287 1.086 -1.542) 1.908 1.352 ( -0.313 3.859 0.626) 3.922 1.359 ( 1.063 1.070 1.668) 2.249 1.362 ( -1.760 2.034 0.095) 2.691 1.376 ( -0.260 0.902 1.367) 1.658 1.507 ( 0.560 9.623 1.215) 9.716 1.537 ( -2.389 9.202 0.029) 9.507 1.645 ( 0.494 10.461 0.958) 10.516 1.661 ( -0.673 10.362 0.990) 10.431 1.934 ( 0.752 1.569 -1.050) 2.033 1.951 ( -0.660 1.668 -1.897) 2.611 2.028 ( 0.538 0.022 -0.049) 0.540 2.053 ( -1.588 0.872 -0.906) 2.026 2.122 ( -0.441 3.660 1.798) 4.101 2.132 ( -1.348 3.652 1.459) 4.157 2.188 ( 0.389 2.318 -0.709) 2.455 2.203 ( -1.061 2.354 -1.617) 3.047 2.295 ( 0.766 1.238 1.186) 1.878 2.338 ( -3.164 1.307 -0.460) 3.454 2.371 ( 0.689 0.257 0.008) 0.736 2.395 ( -1.668 0.834 -0.736) 2.005 2.625 ( 2.584 2.026 0.177) 3.288 2.656 ( 3.187 1.587 -1.422) 3.834 2.662 ( -0.447 0.950 1.001) 1.451 2.712 ( -1.781 0.534 -0.483) 1.921 2.832 ( 2.229 0.578 2.285) 3.244 2.845 ( 0.738 -0.158 1.101) 1.335 2.916 ( 0.369 -1.069 -0.548) 1.257 2.944 ( -1.832 -0.910 -0.780) 2.189 2.956 ( 1.980 -1.919 0.268) 2.771 2.973 ( 1.555 -2.757 0.643) 3.230 2.980 ( 1.133 -0.873 0.267) 1.455 3.011 ( -2.863 -2.029 0.745) 3.588 3.046 ( 0.766 -0.349 -0.590) 1.028 3.055 ( -0.272 -0.223 -0.065) 0.358 3.074 ( -0.915 -0.458 -0.520) 1.148 3.084 ( -1.891 -1.497 -0.735) 2.521 3.280 ( 0.497 0.167 -0.028) 0.525 3.286 ( 0.051 -0.151 -0.294) 0.335 3.296 ( -0.110 -0.157 -0.019) 0.192 3.297 ( -0.326 0.448 -0.240) 0.604 3.335 ( 0.243 -3.042 -0.050) 3.052 3.346 ( -0.509 -3.274 -0.592) 3.366 3.382 ( 0.473 -1.897 0.607) 2.047 3.395 ( -0.732 -2.349 0.389) 2.491 3.489 ( 0.543 -3.154 0.693) 3.274 3.496 ( -0.294 -3.490 0.526) 3.542 3.519 ( 1.116 -3.487 -0.609) 3.711 3.528 ( 0.229 -3.978 -0.739) 4.052 4.037 ( 0.594 -0.577 0.494) 0.964 4.047 ( -0.320 -0.493 0.115) 0.599 4.104 ( 1.052 -2.317 0.056) 2.546 4.116 ( -0.009 -2.686 -0.331) 2.706 8.319 ( 0.511 -0.987 0.066) 1.113 8.323 ( 0.267 -1.059 -0.105) 1.097 8.341 ( -0.194 -1.107 0.324) 1.170 8.345 ( -0.380 -1.143 0.154) 1.214 9.175 ( 1.030 -0.676 0.908) 1.531 9.200 ( -0.017 -0.920 0.015) 0.920 9.206 ( -1.265 -1.128 0.330) 1.726 9.212 ( -0.677 -1.019 0.292) 1.258 9.297 ( 2.386 0.425 0.070) 2.424 9.314 ( 0.878 0.250 -0.422) 1.006 9.331 ( -0.672 0.339 0.379) 0.843 9.343 ( -1.755 0.604 -0.107) 1.859 9.510 ( 1.183 1.490 0.308) 1.928 9.535 ( -0.897 1.408 -0.172) 1.679 9.562 ( 0.858 -1.360 -0.683) 1.747 9.586 ( -1.193 -1.451 -1.070) 2.162 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 0.000 3.397 5.103) 6.130 0.642 ( 0.000 2.322 0.370) 2.351 0.696 ( 0.000 7.041 0.462) 7.056 0.721 ( 0.000 4.425 3.760) 5.807 0.788 ( 0.000 4.906 1.835) 5.238 0.831 ( 0.000 -5.941 -2.606) 6.488 0.862 ( 0.000 -2.567 3.455) 4.304 0.901 ( 0.000 -4.810 1.706) 5.104 0.971 ( 0.000 -0.323 0.306) 0.445 0.976 ( 0.000 4.570 -0.304) 4.580 0.997 ( 0.000 0.230 -1.767) 1.782 1.057 ( 0.000 -3.069 -2.058) 3.695 1.133 ( 0.000 4.515 -5.152) 6.850 1.141 ( 0.000 -0.161 -0.342) 0.378 1.157 ( 0.000 0.553 1.336) 1.446 1.208 ( 0.000 -1.536 -4.306) 4.571 1.396 ( 0.000 1.909 -1.433) 2.387 1.407 ( 0.000 0.771 -1.936) 2.084 1.445 ( 0.000 2.221 0.766) 2.349 1.459 ( 0.000 0.815 -0.033) 0.815 1.740 ( 0.000 6.030 0.316) 6.038 1.761 ( 0.000 4.151 -0.394) 4.170 1.821 ( 0.000 5.459 0.544) 5.486 1.830 ( 0.000 4.132 0.327) 4.145 1.979 ( 0.000 3.883 -0.912) 3.989 1.981 ( 0.000 3.192 -1.102) 3.377 2.074 ( 0.000 2.087 0.397) 2.124 2.101 ( 0.000 -0.476 -1.132) 1.228 2.230 ( 0.000 3.553 0.361) 3.572 2.240 ( 0.000 3.559 0.338) 3.575 2.279 ( 0.000 3.173 1.514) 3.516 2.289 ( 0.000 1.200 0.799) 1.441 2.344 ( 0.000 -0.403 2.050) 2.089 2.353 ( 0.000 -2.412 1.714) 2.959 2.447 ( 0.000 -0.079 -0.905) 0.908 2.475 ( 0.000 -2.209 -1.388) 2.609 2.534 ( 0.000 0.187 -3.997) 4.001 2.549 ( 0.000 -0.965 -4.903) 4.997 2.695 ( 0.000 1.360 1.746) 2.213 2.710 ( 0.000 -0.193 0.782) 0.805 2.752 ( 0.000 0.634 0.486) 0.799 2.796 ( 0.000 -3.042 1.862) 3.567 2.815 ( 0.000 1.843 -0.847) 2.028 2.862 ( 0.000 0.589 3.830) 3.875 2.879 ( 0.000 -3.508 -1.105) 3.678 2.880 ( 0.000 -0.952 3.071) 3.215 3.005 ( 0.000 -0.197 -0.419) 0.463 3.015 ( 0.000 -1.288 -1.278) 1.815 3.071 ( 0.000 -1.169 0.483) 1.265 3.072 ( 0.000 -1.040 0.015) 1.040 3.089 ( 0.000 -0.043 0.544) 0.546 3.107 ( 0.000 -1.550 -0.115) 1.554 3.205 ( 0.000 -1.231 0.967) 1.565 3.240 ( 0.000 -2.987 -0.332) 3.005 3.270 ( 0.000 -0.435 -1.017) 1.106 3.278 ( 0.000 -0.605 -1.184) 1.330 3.334 ( 0.000 -0.725 -0.024) 0.725 3.349 ( 0.000 -2.164 -0.668) 2.264 3.373 ( 0.000 -0.231 -0.783) 0.816 3.375 ( 0.000 0.153 -0.626) 0.644 3.419 ( 0.000 -0.940 0.497) 1.064 3.429 ( 0.000 -2.260 0.010) 2.260 3.448 ( 0.000 -0.108 0.461) 0.473 3.450 ( 0.000 -0.448 0.545) 0.705 4.017 ( 0.000 0.317 0.554) 0.639 4.031 ( 0.000 -0.994 0.085) 0.997 4.058 ( 0.000 -0.191 0.086) 0.209 4.062 ( 0.000 -0.591 -0.009) 0.591 8.288 ( 0.000 -0.352 -0.675) 0.761 8.291 ( 0.000 -0.625 -0.758) 0.982 8.336 ( 0.000 -0.207 0.968) 0.990 8.339 ( 0.000 -0.497 0.836) 0.972 9.187 ( 0.000 0.455 0.011) 0.455 9.189 ( 0.000 0.269 0.192) 0.330 9.218 ( 0.000 -0.186 -0.190) 0.266 9.225 ( 0.000 -1.188 -0.584) 1.324 9.236 ( 0.000 0.894 1.987) 2.179 9.267 ( 0.000 -1.927 1.319) 2.335 9.343 ( 0.000 0.790 -0.656) 1.027 9.369 ( 0.000 -1.526 -0.937) 1.791 9.510 ( 0.000 0.963 0.128) 0.971 9.514 ( 0.000 0.463 -0.156) 0.488 9.590 ( 0.000 0.300 -0.540) 0.617 9.597 ( 0.000 -0.447 -0.676) 0.811 ======================= Grid point 51 (23/36) ======================= q-point: ( 0.20 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 3.587 4.687 3.853) 7.049 0.691 ( 2.230 1.695 1.200) 3.048 0.701 ( 2.690 6.052 0.306) 6.630 0.758 ( 2.215 2.503 0.519) 3.382 0.809 ( 1.490 1.641 -0.105) 2.219 0.837 ( 1.148 -2.113 -1.724) 2.959 0.875 ( 0.607 -3.440 0.677) 3.558 0.911 ( 0.648 -3.656 -0.280) 3.723 0.978 ( 1.422 3.322 -0.090) 3.615 1.007 ( 2.871 1.962 0.019) 3.477 1.038 ( 2.296 -0.194 -0.484) 2.355 1.072 ( 0.846 -1.966 -3.250) 3.891 1.114 ( 0.331 3.150 -0.121) 3.169 1.158 ( 0.410 -0.679 0.540) 0.960 1.172 ( 1.077 1.409 -1.619) 2.401 1.208 ( -0.096 -0.935 -2.017) 2.226 1.381 ( -1.054 1.486 -1.066) 2.111 1.394 ( -1.100 0.080 -1.391) 1.775 1.429 ( -1.291 2.132 1.078) 2.715 1.440 ( -1.727 0.921 0.488) 2.017 1.726 ( -0.802 7.123 0.478) 7.184 1.759 ( -0.651 4.097 -1.096) 4.291 1.805 ( -1.286 4.848 0.998) 5.114 1.820 ( -0.930 3.342 0.625) 3.525 1.987 ( 0.807 4.098 -0.871) 4.267 2.001 ( 1.458 2.962 -1.502) 3.627 2.060 ( -1.157 2.365 -0.040) 2.633 2.090 ( -0.957 -0.348 -1.484) 1.800 2.219 ( -1.115 4.027 0.952) 4.285 2.242 ( 0.076 3.337 0.460) 3.369 2.250 ( -1.796 2.916 1.110) 3.600 2.267 ( -1.628 1.290 0.205) 2.087 2.313 ( -2.016 -0.862 1.478) 2.644 2.345 ( -0.164 -2.328 1.404) 2.724 2.410 ( -3.549 -0.129 -0.795) 3.640 2.442 ( -3.249 -2.145 -1.223) 4.081 2.579 ( 4.304 0.246 -2.986) 5.244 2.581 ( 3.777 0.134 -2.598) 4.586 2.701 ( 0.226 1.962 2.238) 2.984 2.732 ( 0.358 -0.688 1.766) 1.929 2.781 ( 2.752 1.024 0.694) 3.017 2.819 ( 1.314 -0.905 -0.172) 1.605 2.837 ( 2.948 -0.809 0.859) 3.176 2.882 ( 0.839 -2.943 -0.003) 3.061 2.906 ( 2.889 0.316 1.220) 3.152 2.917 ( 2.334 -0.690 1.341) 2.779 2.987 ( -1.962 -0.214 -0.558) 2.051 3.005 ( -1.080 -1.892 -1.175) 2.475 3.051 ( -1.495 -0.304 0.441) 1.588 3.062 ( -0.881 -1.182 0.013) 1.474 3.076 ( -0.828 -0.391 0.507) 1.047 3.089 ( -1.409 -1.487 0.122) 2.052 3.208 ( 0.279 -1.611 0.878) 1.855 3.240 ( 0.017 -3.146 -0.124) 3.148 3.267 ( -0.348 -0.578 -0.746) 1.005 3.284 ( 0.276 -1.259 -1.084) 1.684 3.327 ( -0.507 -0.596 -0.500) 0.928 3.340 ( -0.556 -1.698 -0.614) 1.889 3.359 ( -1.057 -0.260 -0.888) 1.404 3.362 ( -0.828 -0.162 -0.386) 0.928 3.441 ( 1.600 -0.600 0.229) 1.724 3.445 ( 1.333 -1.129 0.196) 1.758 3.458 ( 1.055 -0.059 0.704) 1.270 3.465 ( 1.075 -0.729 0.356) 1.347 4.023 ( 0.554 0.423 0.477) 0.844 4.039 ( 0.621 -0.845 -0.122) 1.055 4.057 ( -0.029 -0.305 0.254) 0.398 4.068 ( 0.340 -1.130 -0.115) 1.186 8.293 ( 0.473 -0.360 -0.511) 0.784 8.296 ( 0.443 -0.577 -0.609) 0.949 8.334 ( -0.319 -0.325 0.803) 0.923 8.335 ( -0.363 -0.498 0.697) 0.930 9.172 ( -0.553 0.687 0.723) 1.140 9.189 ( -0.363 -0.580 0.096) 0.691 9.208 ( -0.990 -0.530 0.258) 1.152 9.214 ( -0.878 -0.816 -0.152) 1.208 9.258 ( 1.838 0.737 1.003) 2.220 9.280 ( 1.199 -1.341 0.664) 1.917 9.342 ( -0.221 0.580 -0.497) 0.795 9.362 ( -0.692 -1.225 -0.758) 1.598 9.519 ( 0.796 1.037 0.061) 1.309 9.525 ( 0.982 0.234 -0.293) 1.052 9.582 ( -0.742 0.492 -0.489) 1.016 9.590 ( -0.650 -0.388 -0.691) 1.025 ======================= Grid point 52 (24/36) ======================= q-point: ( 0.40 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 2.692 4.075 1.799) 5.205 0.735 ( 2.611 5.546 -0.120) 6.131 0.743 ( 1.686 3.853 0.743) 4.271 0.802 ( 0.737 -0.496 -2.106) 2.286 0.841 ( 0.878 1.145 -2.056) 2.512 0.850 ( -0.463 -1.305 -1.941) 2.384 0.872 ( 0.349 -4.238 -3.659) 5.610 0.905 ( -1.524 -2.420 -4.160) 5.048 1.023 ( 2.639 4.035 0.345) 4.834 1.053 ( 0.609 2.784 -0.330) 2.869 1.079 ( 1.633 -0.709 -0.715) 1.918 1.092 ( 0.985 -0.114 -0.665) 1.194 1.146 ( 1.793 1.133 1.110) 2.394 1.165 ( 0.109 0.288 1.272) 1.309 1.177 ( -0.216 0.258 -0.309) 0.456 1.196 ( -1.221 -0.553 -0.044) 1.341 1.375 ( 0.710 0.628 0.540) 1.091 1.380 ( 0.134 0.174 0.330) 0.397 1.399 ( -1.733 1.084 1.225) 2.383 1.402 ( -1.448 0.916 1.168) 2.074 1.720 ( 0.315 7.849 0.507) 7.871 1.737 ( -1.196 6.997 -0.350) 7.107 1.784 ( -0.346 2.225 0.459) 2.298 1.796 ( -1.216 1.775 0.452) 2.199 2.007 ( 1.018 4.192 -0.861) 4.399 2.025 ( -0.123 4.006 -1.411) 4.249 2.042 ( 0.403 1.157 -1.126) 1.664 2.066 ( -1.324 0.291 -1.934) 2.361 2.200 ( -0.268 3.715 1.578) 4.046 2.215 ( -1.539 2.990 1.730) 3.781 2.241 ( -0.237 1.546 0.302) 1.593 2.244 ( -0.503 1.789 0.280) 1.880 2.297 ( 0.797 0.330 0.576) 1.037 2.337 ( -2.852 0.373 -0.571) 2.932 2.355 ( 0.963 -2.265 0.637) 2.542 2.386 ( -2.066 -2.134 -0.444) 3.003 2.658 ( 3.103 1.200 -0.264) 3.337 2.670 ( 3.617 0.174 -0.931) 3.739 2.698 ( -0.656 1.913 1.358) 2.436 2.721 ( -1.274 -0.017 0.674) 1.442 2.844 ( 3.039 0.613 0.132) 3.103 2.851 ( 1.906 0.568 -0.116) 1.992 2.896 ( 0.667 -1.163 0.424) 1.407 2.908 ( 0.876 -2.122 0.813) 2.435 2.925 ( 0.804 -1.089 0.008) 1.354 2.929 ( -2.225 -0.617 -0.466) 2.356 2.952 ( -0.067 -1.097 0.565) 1.236 2.970 ( -2.314 -2.338 0.107) 3.291 3.039 ( 0.526 0.061 -0.282) 0.600 3.048 ( -0.124 -0.646 -0.192) 0.686 3.060 ( -0.785 -0.620 0.051) 1.002 3.064 ( -0.873 -0.860 0.001) 1.225 3.220 ( 1.072 -1.880 0.534) 2.229 3.244 ( -0.108 -2.243 -0.164) 2.251 3.252 ( -0.398 -2.448 0.438) 2.518 3.274 ( -1.288 -2.920 -0.026) 3.192 3.324 ( 0.304 0.550 -1.069) 1.240 3.333 ( -0.317 0.168 -0.999) 1.061 3.341 ( -0.282 -0.774 -0.950) 1.257 3.348 ( -0.574 -0.692 -0.712) 1.147 3.469 ( 0.826 0.213 0.697) 1.101 3.470 ( 0.792 0.108 0.517) 0.952 3.482 ( 0.856 -0.801 0.213) 1.191 3.484 ( 0.618 -0.990 0.142) 1.176 4.037 ( 0.665 0.565 0.272) 0.915 4.046 ( -0.153 0.433 -0.123) 0.475 4.062 ( 0.547 -1.640 0.176) 1.738 4.070 ( -0.156 -1.739 -0.158) 1.753 8.306 ( 0.670 -0.247 -0.058) 0.717 8.308 ( 0.660 -0.412 -0.202) 0.803 8.323 ( -0.605 -0.517 0.397) 0.889 8.325 ( -0.608 -0.685 0.258) 0.951 9.171 ( 0.433 0.240 0.790) 0.932 9.184 ( -0.000 -0.856 0.357) 0.928 9.188 ( -1.049 -0.386 0.430) 1.197 9.192 ( -0.872 -0.723 0.405) 1.203 9.301 ( 2.045 0.168 0.168) 2.059 9.308 ( 1.389 -0.510 0.025) 1.480 9.331 ( -0.839 0.062 -0.188) 0.863 9.340 ( -1.451 -0.630 -0.357) 1.621 9.539 ( 1.135 1.043 -0.132) 1.547 9.549 ( 1.183 -0.038 -0.527) 1.295 9.563 ( -1.091 0.806 -0.340) 1.398 9.572 ( -1.031 -0.263 -0.665) 1.255 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( 0.000 0.000 -7.264) 7.264 0.314 ( 0.000 0.000 7.264) 7.264 0.492 ( 0.000 0.000 -9.765) 9.765 0.492 ( 0.000 0.000 9.765) 9.765 0.535 ( 0.000 0.000 -4.985) 4.985 0.535 ( 0.000 0.000 4.985) 4.985 0.688 ( 0.000 0.000 -9.866) 9.866 0.688 ( 0.000 0.000 9.866) 9.866 0.847 ( 0.000 0.000 -6.837) 6.837 0.847 ( 0.000 0.000 6.837) 6.837 0.866 ( 0.000 0.000 -3.026) 3.026 0.866 ( 0.000 0.000 3.026) 3.026 0.920 ( 0.000 0.000 -17.927) 17.927 0.920 ( 0.000 0.000 17.927) 17.927 1.158 ( 0.000 0.000 -1.704) 1.704 1.158 ( 0.000 0.000 1.704) 1.704 1.171 ( 0.000 0.000 -0.620) 0.620 1.171 ( 0.000 0.000 0.620) 0.620 1.344 ( 0.000 0.000 -0.936) 0.936 1.344 ( 0.000 0.000 0.936) 0.936 1.431 ( 0.000 0.000 -2.344) 2.344 1.431 ( 0.000 0.000 2.344) 2.344 1.528 ( 0.000 0.000 -1.204) 1.204 1.528 ( 0.000 0.000 1.204) 1.204 1.961 ( 0.000 0.000 -2.463) 2.463 1.961 ( 0.000 0.000 2.463) 2.463 2.027 ( 0.000 0.000 -0.675) 0.675 2.027 ( 0.000 0.000 0.675) 0.675 2.071 ( 0.000 0.000 -2.221) 2.221 2.071 ( 0.000 0.000 2.221) 2.221 2.245 ( 0.000 0.000 -0.774) 0.774 2.245 ( 0.000 0.000 0.774) 0.774 2.266 ( 0.000 0.000 -2.713) 2.713 2.266 ( 0.000 0.000 2.713) 2.713 2.330 ( 0.000 0.000 -2.881) 2.881 2.330 ( 0.000 0.000 2.881) 2.881 2.496 ( 0.000 0.000 -0.506) 0.506 2.496 ( 0.000 0.000 0.506) 0.506 2.720 ( 0.000 0.000 -1.424) 1.424 2.720 ( 0.000 0.000 1.424) 1.424 2.796 ( 0.000 0.000 -1.255) 1.255 2.796 ( 0.000 0.000 1.255) 1.255 2.951 ( 0.000 0.000 -1.113) 1.113 2.951 ( 0.000 0.000 1.113) 1.113 2.981 ( 0.000 0.000 -2.232) 2.232 2.981 ( 0.000 0.000 2.232) 2.232 2.994 ( 0.000 0.000 -0.495) 0.495 2.994 ( 0.000 0.000 0.495) 0.495 3.037 ( 0.000 0.000 -1.189) 1.189 3.037 ( 0.000 0.000 1.189) 1.189 3.238 ( 0.000 0.000 -0.145) 0.145 3.238 ( 0.000 0.000 0.145) 0.145 3.254 ( 0.000 0.000 -0.391) 0.391 3.254 ( 0.000 0.000 0.391) 0.391 3.266 ( 0.000 0.000 -0.112) 0.112 3.266 ( 0.000 0.000 0.112) 0.112 3.360 ( 0.000 0.000 -0.144) 0.144 3.360 ( 0.000 0.000 0.144) 0.144 3.416 ( 0.000 0.000 -0.432) 0.432 3.416 ( 0.000 0.000 0.432) 0.432 3.643 ( 0.000 0.000 -2.099) 2.099 3.643 ( 0.000 0.000 2.099) 2.099 3.687 ( 0.000 0.000 -0.802) 0.802 3.687 ( 0.000 0.000 0.802) 0.802 4.069 ( 0.000 0.000 -0.582) 0.582 4.069 ( 0.000 0.000 0.582) 0.582 4.133 ( 0.000 0.000 -0.936) 0.936 4.133 ( 0.000 0.000 0.936) 0.936 8.334 ( 0.000 0.000 -0.368) 0.368 8.334 ( 0.000 0.000 0.368) 0.368 8.381 ( 0.000 0.000 -0.414) 0.414 8.381 ( 0.000 0.000 0.414) 0.414 9.180 ( 0.000 0.000 -0.955) 0.955 9.180 ( 0.000 0.000 0.955) 0.955 9.211 ( 0.000 0.000 -0.452) 0.452 9.211 ( 0.000 0.000 0.452) 0.452 9.272 ( 0.000 0.000 -2.882) 2.882 9.272 ( 0.000 0.000 2.882) 2.882 9.291 ( 0.000 0.000 -0.545) 0.545 9.291 ( 0.000 0.000 0.545) 0.545 9.517 ( 0.000 0.000 -2.988) 2.988 9.517 ( 0.000 0.000 2.988) 2.988 9.675 ( 0.000 0.000 -0.213) 0.213 9.675 ( 0.000 0.000 0.213) 0.213 ======================= Grid point 72 (26/36) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 4.071 0.000 -4.849) 6.332 0.363 ( 4.071 0.000 4.849) 6.332 0.544 ( 0.684 0.000 -4.328) 4.382 0.544 ( 0.684 0.000 4.328) 4.382 0.550 ( 4.149 0.000 -10.439) 11.233 0.550 ( 4.149 0.000 10.439) 11.233 0.688 ( 0.024 0.000 -9.619) 9.619 0.688 ( 0.024 0.000 9.619) 9.619 0.833 ( -2.891 0.000 -4.175) 5.078 0.833 ( -2.891 0.000 4.175) 5.078 0.835 ( -0.492 0.000 -5.564) 5.586 0.835 ( -0.492 0.000 5.564) 5.586 0.992 ( 5.707 0.000 -10.888) 12.293 0.992 ( 5.707 0.000 10.888) 12.293 1.139 ( -0.308 0.000 -1.702) 1.729 1.139 ( -0.308 0.000 1.702) 1.729 1.197 ( 2.290 0.000 -0.664) 2.384 1.197 ( 2.290 0.000 0.664) 2.384 1.337 ( -0.702 0.000 -0.992) 1.215 1.337 ( -0.702 0.000 0.992) 1.215 1.451 ( 0.665 0.000 -1.874) 1.989 1.451 ( 0.665 0.000 1.874) 1.989 1.521 ( -0.448 0.000 -1.581) 1.643 1.521 ( -0.448 0.000 1.581) 1.643 1.955 ( -0.477 0.000 -2.072) 2.126 1.955 ( -0.477 0.000 2.072) 2.126 2.016 ( -0.930 0.000 -1.032) 1.389 2.016 ( -0.930 0.000 1.032) 1.389 2.064 ( -0.605 0.000 -1.817) 1.915 2.064 ( -0.605 0.000 1.817) 1.915 2.182 ( -4.416 0.000 -1.556) 4.682 2.182 ( -4.416 0.000 1.556) 4.682 2.271 ( 0.480 0.000 -2.664) 2.707 2.271 ( 0.480 0.000 2.664) 2.707 2.325 ( -0.504 0.000 -2.843) 2.887 2.325 ( -0.504 0.000 2.843) 2.887 2.525 ( 2.425 0.000 -1.025) 2.632 2.525 ( 2.425 0.000 1.025) 2.632 2.700 ( -1.733 0.000 -3.031) 3.492 2.700 ( -1.733 0.000 3.031) 3.492 2.835 ( 3.011 0.000 -2.236) 3.751 2.835 ( 3.011 0.000 2.236) 3.751 2.952 ( -0.375 0.000 -0.947) 1.019 2.952 ( -0.375 0.000 0.947) 1.019 2.979 ( -0.152 0.000 -1.644) 1.651 2.979 ( -0.152 0.000 1.644) 1.651 3.014 ( 1.738 0.000 -0.291) 1.762 3.014 ( 1.738 0.000 0.291) 1.762 3.042 ( 0.424 0.000 -0.798) 0.904 3.042 ( 0.424 0.000 0.798) 0.904 3.226 ( -3.661 0.000 -0.515) 3.697 3.226 ( -3.661 0.000 0.515) 3.697 3.234 ( -0.191 0.000 -0.232) 0.301 3.234 ( -0.191 0.000 0.232) 0.301 3.259 ( 0.336 0.000 -0.305) 0.454 3.259 ( 0.336 0.000 0.305) 0.454 3.372 ( 1.142 0.000 -0.190) 1.158 3.372 ( 1.142 0.000 0.190) 1.158 3.409 ( -0.485 0.000 -0.670) 0.827 3.409 ( -0.485 0.000 0.670) 0.827 3.645 ( 0.092 0.000 -1.244) 1.247 3.645 ( 0.092 0.000 1.244) 1.247 3.674 ( -0.719 0.000 -0.736) 1.029 3.674 ( -0.719 0.000 0.736) 1.029 4.069 ( 0.249 0.000 -0.264) 0.363 4.069 ( 0.249 0.000 0.264) 0.363 4.157 ( 1.440 0.000 -1.807) 2.310 4.157 ( 1.440 0.000 1.807) 2.310 8.341 ( 0.565 0.000 -0.348) 0.664 8.341 ( 0.565 0.000 0.348) 0.664 8.381 ( -0.091 0.000 -0.290) 0.304 8.381 ( -0.091 0.000 0.290) 0.304 9.188 ( 0.810 0.000 -0.907) 1.216 9.188 ( 0.810 0.000 0.907) 1.216 9.221 ( 1.013 0.000 -0.659) 1.209 9.221 ( 1.013 0.000 0.659) 1.209 9.282 ( -0.804 0.000 -0.585) 0.995 9.282 ( -0.804 0.000 0.585) 0.995 9.287 ( 0.877 0.000 -1.919) 2.109 9.287 ( 0.877 0.000 1.919) 2.109 9.516 ( -0.046 0.000 -2.523) 2.524 9.516 ( -0.046 0.000 2.523) 2.524 9.656 ( -1.544 0.000 -1.264) 1.995 9.656 ( -1.544 0.000 1.264) 1.995 ======================= Grid point 74 (27/36) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 2.892 0.000 -1.016) 3.065 0.445 ( 2.892 0.000 1.016) 3.065 0.556 ( 0.330 0.000 -1.669) 1.701 0.556 ( 0.330 0.000 1.669) 1.701 0.621 ( 2.322 0.000 -6.336) 6.748 0.621 ( 2.322 0.000 6.336) 6.748 0.695 ( 0.712 0.000 -7.351) 7.385 0.695 ( 0.712 0.000 7.351) 7.385 0.766 ( -2.889 0.000 -5.296) 6.032 0.766 ( -2.889 0.000 5.296) 6.032 0.809 ( -1.665 0.000 -3.997) 4.330 0.809 ( -1.665 0.000 3.997) 4.330 1.120 ( 4.958 0.000 -3.783) 6.236 1.120 ( 4.958 0.000 3.783) 6.236 1.165 ( 1.694 0.000 -0.811) 1.878 1.165 ( 1.694 0.000 0.811) 1.878 1.249 ( 2.299 0.000 -0.785) 2.430 1.249 ( 2.299 0.000 0.785) 2.430 1.314 ( -1.397 0.000 -0.888) 1.655 1.314 ( -1.397 0.000 0.888) 1.655 1.445 ( -0.307 0.000 -0.427) 0.526 1.445 ( -0.307 0.000 0.427) 0.526 1.502 ( -1.559 0.000 -0.703) 1.710 1.502 ( -1.559 0.000 0.703) 1.710 1.947 ( -0.271 0.000 -0.856) 0.898 1.947 ( -0.271 0.000 0.856) 0.898 2.000 ( -0.420 0.000 -0.689) 0.806 2.000 ( -0.420 0.000 0.689) 0.806 2.052 ( -0.408 0.000 -0.731) 0.837 2.052 ( -0.408 0.000 0.731) 0.837 2.114 ( -1.821 0.000 -0.857) 2.012 2.114 ( -1.821 0.000 0.857) 2.012 2.284 ( 0.598 0.000 -2.011) 2.098 2.284 ( 0.598 0.000 2.011) 2.098 2.312 ( -0.607 0.000 -2.101) 2.187 2.312 ( -0.607 0.000 2.101) 2.187 2.578 ( 2.286 0.000 -1.098) 2.536 2.578 ( 2.286 0.000 1.098) 2.536 2.658 ( -1.982 0.000 -1.595) 2.544 2.658 ( -1.982 0.000 1.595) 2.544 2.896 ( 2.307 0.000 -1.805) 2.929 2.896 ( 2.307 0.000 1.805) 2.929 2.937 ( -0.717 0.000 -0.213) 0.748 2.937 ( -0.717 0.000 0.213) 0.748 2.977 ( -0.043 0.000 -0.571) 0.573 2.977 ( -0.043 0.000 0.571) 0.573 3.049 ( 1.407 0.000 -0.566) 1.517 3.049 ( 1.407 0.000 0.566) 1.517 3.049 ( 0.195 0.000 -0.247) 0.314 3.049 ( 0.195 0.000 0.247) 0.314 3.142 ( -3.541 0.000 -0.930) 3.661 3.142 ( -3.541 0.000 0.930) 3.661 3.232 ( -0.042 0.000 -0.114) 0.121 3.232 ( -0.042 0.000 0.114) 0.121 3.264 ( 0.146 0.000 -0.116) 0.186 3.264 ( 0.146 0.000 0.116) 0.186 3.395 ( 0.754 0.000 -0.236) 0.790 3.395 ( 0.754 0.000 0.236) 0.790 3.405 ( -0.000 0.000 -0.524) 0.524 3.405 ( -0.000 0.000 0.524) 0.524 3.648 ( 0.317 0.000 -0.720) 0.787 3.648 ( 0.317 0.000 0.720) 0.787 3.664 ( -0.476 0.000 -1.107) 1.205 3.664 ( -0.476 0.000 1.107) 1.205 4.077 ( 0.336 0.000 -0.207) 0.395 4.077 ( 0.336 0.000 0.207) 0.395 4.174 ( 0.310 0.000 -0.970) 1.019 4.174 ( 0.310 0.000 0.970) 1.019 8.355 ( 0.666 0.000 -0.283) 0.724 8.355 ( 0.666 0.000 0.283) 0.724 8.375 ( -0.464 0.000 -0.252) 0.528 8.375 ( -0.464 0.000 0.252) 0.528 9.208 ( 0.859 0.000 -0.573) 1.032 9.208 ( 0.859 0.000 0.573) 1.032 9.247 ( 1.255 0.000 -0.641) 1.409 9.247 ( 1.255 0.000 0.641) 1.409 9.262 ( -0.855 0.000 -0.456) 0.969 9.262 ( -0.855 0.000 0.456) 0.969 9.291 ( -0.471 0.000 -0.944) 1.055 9.291 ( -0.471 0.000 0.944) 1.055 9.518 ( 0.184 0.000 -1.042) 1.058 9.518 ( 0.184 0.000 1.042) 1.058 9.628 ( -0.820 0.000 -0.889) 1.209 9.628 ( -0.820 0.000 0.889) 1.209 ======================= Grid point 80 (28/36) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 0.000 1.935 -5.395) 5.732 0.478 ( 0.000 1.935 5.395) 5.732 0.616 ( 0.000 18.303 -2.743) 18.508 0.616 ( 0.000 18.303 2.743) 18.508 0.654 ( 0.000 5.982 -4.213) 7.316 0.654 ( 0.000 5.982 4.213) 7.316 0.742 ( 0.000 4.722 -9.520) 10.626 0.742 ( 0.000 4.722 9.520) 10.626 0.855 ( 0.000 1.675 -5.489) 5.739 0.855 ( 0.000 1.675 5.489) 5.739 0.930 ( 0.000 1.333 -14.728) 14.788 0.930 ( 0.000 1.333 14.728) 14.788 0.980 ( 0.000 9.550 -1.839) 9.726 0.980 ( 0.000 9.550 1.839) 9.726 1.112 ( 0.000 -2.961 -0.123) 2.964 1.112 ( 0.000 -2.961 0.123) 2.964 1.228 ( 0.000 5.154 -0.646) 5.195 1.228 ( 0.000 5.154 0.646) 5.195 1.370 ( 0.000 2.113 -0.815) 2.264 1.370 ( 0.000 2.113 0.815) 2.264 1.427 ( 0.000 0.613 -1.729) 1.834 1.427 ( 0.000 0.613 1.729) 1.834 1.545 ( 0.000 2.549 -1.022) 2.746 1.545 ( 0.000 2.549 1.022) 2.746 1.930 ( 0.000 -1.512 -1.267) 1.973 1.930 ( 0.000 -1.512 1.267) 1.973 2.083 ( 0.000 1.694 -0.618) 1.803 2.083 ( 0.000 1.694 0.618) 1.803 2.096 ( 0.000 3.360 -2.360) 4.106 2.096 ( 0.000 3.360 2.360) 4.106 2.204 ( 0.000 -0.893 -1.619) 1.849 2.204 ( 0.000 -0.893 1.619) 1.849 2.344 ( 0.000 2.744 -0.109) 2.746 2.344 ( 0.000 2.744 0.109) 2.746 2.360 ( 0.000 4.189 -1.292) 4.384 2.360 ( 0.000 4.189 1.292) 4.384 2.494 ( 0.000 -0.124 -0.435) 0.453 2.494 ( 0.000 -0.124 0.435) 0.453 2.712 ( 0.000 -0.594 -1.332) 1.458 2.712 ( 0.000 -0.594 1.332) 1.458 2.793 ( 0.000 -0.345 -1.141) 1.192 2.793 ( 0.000 -0.345 1.141) 1.192 2.925 ( 0.000 -1.754 -0.066) 1.755 2.925 ( 0.000 -1.754 0.066) 1.755 2.965 ( 0.000 -1.953 -0.611) 2.046 2.965 ( 0.000 -1.953 0.611) 2.046 2.999 ( 0.000 0.975 -1.117) 1.483 2.999 ( 0.000 0.975 1.117) 1.483 3.064 ( 0.000 1.688 -1.176) 2.058 3.064 ( 0.000 1.688 1.176) 2.058 3.193 ( 0.000 -3.390 -0.580) 3.439 3.193 ( 0.000 -3.390 0.580) 3.439 3.248 ( 0.000 0.752 -0.127) 0.763 3.248 ( 0.000 0.752 0.127) 0.763 3.306 ( 0.000 1.699 -0.185) 1.709 3.306 ( 0.000 1.699 0.185) 1.709 3.350 ( 0.000 -1.032 -0.195) 1.051 3.350 ( 0.000 -1.032 0.195) 1.051 3.418 ( 0.000 0.160 -0.537) 0.560 3.418 ( 0.000 0.160 0.537) 0.560 3.578 ( 0.000 -5.801 -1.452) 5.979 3.578 ( 0.000 -5.801 1.452) 5.979 3.641 ( 0.000 -4.485 -0.479) 4.511 3.641 ( 0.000 -4.485 0.479) 4.511 4.057 ( 0.000 -0.992 -0.702) 1.215 4.057 ( 0.000 -0.992 0.702) 1.215 4.114 ( 0.000 -1.529 -0.357) 1.570 4.114 ( 0.000 -1.529 0.357) 1.570 8.324 ( 0.000 -0.983 -0.345) 1.042 8.324 ( 0.000 -0.983 0.345) 1.042 8.374 ( 0.000 -0.606 -0.367) 0.708 8.374 ( 0.000 -0.606 0.367) 0.708 9.191 ( 0.000 0.142 -0.534) 0.553 9.191 ( 0.000 0.142 0.534) 0.553 9.225 ( 0.000 1.704 -1.111) 2.034 9.225 ( 0.000 1.704 1.111) 2.034 9.254 ( 0.000 -0.890 -1.639) 1.865 9.254 ( 0.000 -0.890 1.639) 1.865 9.334 ( 0.000 2.884 -0.295) 2.899 9.334 ( 0.000 2.884 0.295) 2.899 9.501 ( 0.000 -1.315 -2.574) 2.891 9.501 ( 0.000 -1.315 2.574) 2.891 9.643 ( 0.000 -2.534 -0.858) 2.675 9.643 ( 0.000 -2.534 0.858) 2.675 ======================= Grid point 82 (29/36) ======================= q-point: ( 0.20 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 4.417 2.194 -7.099) 8.644 0.535 ( 4.417 2.194 7.099) 8.644 0.622 ( 0.982 13.270 -1.781) 13.425 0.622 ( 0.982 13.270 1.781) 13.425 0.681 ( 1.952 9.193 -0.741) 9.428 0.681 ( 1.952 9.193 0.741) 9.428 0.743 ( -0.093 4.627 -8.525) 9.700 0.743 ( -0.093 4.627 8.525) 9.700 0.844 ( -0.672 2.295 -4.375) 4.986 0.844 ( -0.672 2.295 4.375) 4.986 0.938 ( -3.123 8.234 -1.240) 8.893 0.938 ( -3.123 8.234 1.240) 8.893 0.997 ( 4.885 1.486 -8.374) 9.808 0.997 ( 4.885 1.486 8.374) 9.808 1.112 ( 1.050 -1.192 -0.688) 1.731 1.112 ( 1.050 -1.192 0.688) 1.731 1.254 ( 1.825 4.777 -0.902) 5.193 1.254 ( 1.825 4.777 0.902) 5.193 1.360 ( -0.573 1.983 -0.731) 2.190 1.360 ( -0.573 1.983 0.731) 2.190 1.444 ( 0.789 0.135 -1.908) 2.069 1.444 ( 0.789 0.135 1.908) 2.069 1.538 ( -0.574 2.731 -0.871) 2.923 1.538 ( -0.574 2.731 0.871) 2.923 1.927 ( -0.254 -1.340 -1.005) 1.694 1.927 ( -0.254 -1.340 1.005) 1.694 2.071 ( -0.897 1.880 -1.393) 2.506 2.071 ( -0.897 1.880 1.393) 2.506 2.085 ( -1.110 2.891 -2.672) 4.090 2.085 ( -1.110 2.891 2.672) 4.090 2.165 ( -2.868 -0.072 -0.929) 3.016 2.165 ( -2.868 -0.072 0.929) 3.016 2.321 ( -1.500 2.793 -0.867) 3.287 2.321 ( -1.500 2.793 0.867) 3.287 2.349 ( -0.694 2.648 -2.187) 3.504 2.349 ( -0.694 2.648 2.187) 3.504 2.532 ( 3.098 0.640 -0.757) 3.253 2.532 ( 3.098 0.640 0.757) 3.253 2.701 ( -1.204 0.156 -2.760) 3.016 2.701 ( -1.204 0.156 2.760) 3.016 2.830 ( 2.847 -0.519 -1.906) 3.465 2.830 ( 2.847 -0.519 1.906) 3.465 2.930 ( 0.270 -1.405 -0.796) 1.637 2.930 ( 0.270 -1.405 0.796) 1.637 2.984 ( 1.014 -1.613 -1.031) 2.166 2.984 ( 1.014 -1.613 1.031) 2.166 2.996 ( 0.249 0.448 -1.664) 1.741 2.996 ( 0.249 0.448 1.664) 1.741 3.063 ( -0.076 1.201 -0.944) 1.530 3.063 ( -0.076 1.201 0.944) 1.530 3.168 ( -2.401 -3.336 -0.913) 4.210 3.168 ( -2.401 -3.336 0.913) 4.210 3.254 ( 0.466 0.822 -0.310) 0.994 3.254 ( 0.466 0.822 0.310) 0.994 3.290 ( -1.213 1.786 -0.269) 2.176 3.290 ( -1.213 1.786 0.269) 2.176 3.364 ( 1.233 -0.843 -0.199) 1.506 3.364 ( 1.233 -0.843 0.199) 1.506 3.411 ( -0.466 0.130 -0.787) 0.924 3.411 ( -0.466 0.130 0.787) 0.924 3.587 ( 0.650 -5.302 -1.085) 5.451 3.587 ( 0.650 -5.302 1.085) 5.451 3.626 ( -1.003 -4.488 -0.535) 4.630 3.626 ( -1.003 -4.488 0.535) 4.630 4.058 ( 0.236 -0.966 -0.421) 1.079 4.058 ( 0.236 -0.966 0.421) 1.079 4.135 ( 1.357 -1.836 -1.175) 2.567 4.135 ( 1.357 -1.836 1.175) 2.567 8.330 ( 0.558 -0.994 -0.308) 1.181 8.330 ( 0.558 -0.994 0.308) 1.181 8.373 ( -0.155 -0.693 -0.247) 0.752 8.373 ( -0.155 -0.693 0.247) 0.752 9.193 ( 0.367 -0.116 -0.687) 0.788 9.193 ( 0.367 -0.116 0.687) 0.788 9.235 ( 0.580 1.449 -0.995) 1.851 9.235 ( 0.580 1.449 0.995) 1.851 9.258 ( 0.471 -0.916 -0.906) 1.372 9.258 ( 0.471 -0.916 0.906) 1.372 9.331 ( -0.392 2.523 -0.434) 2.590 9.331 ( -0.392 2.523 0.434) 2.590 9.505 ( 0.375 -0.835 -2.212) 2.393 9.505 ( 0.375 -0.835 2.212) 2.393 9.627 ( -1.337 -2.310 -1.336) 2.984 9.627 ( -1.337 -2.310 1.336) 2.984 ======================= Grid point 84 (30/36) ======================= q-point: ( 0.40 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 2.280 2.493 -3.605) 4.940 0.615 ( 2.280 2.493 3.605) 4.940 0.657 ( 2.322 11.216 -4.672) 12.370 0.657 ( 2.322 11.216 4.672) 12.370 0.705 ( -0.269 6.657 -2.826) 7.237 0.705 ( -0.269 6.657 2.826) 7.237 0.758 ( 2.091 6.008 -4.679) 7.897 0.758 ( 2.091 6.008 4.679) 7.897 0.814 ( -2.012 2.607 -1.443) 3.595 0.814 ( -2.012 2.607 1.443) 3.595 0.859 ( -3.575 9.922 -2.611) 10.865 0.859 ( -3.575 9.922 2.611) 10.865 1.108 ( 4.266 -0.392 -2.599) 5.011 1.108 ( 4.266 -0.392 2.599) 5.011 1.155 ( 1.941 -0.376 -0.379) 2.013 1.155 ( 1.941 -0.376 0.379) 2.013 1.283 ( 0.743 2.752 -0.437) 2.883 1.283 ( 0.743 2.752 0.437) 2.883 1.350 ( -0.397 2.974 -0.470) 3.037 1.350 ( -0.397 2.974 0.470) 3.037 1.450 ( 0.294 0.784 -0.577) 1.017 1.450 ( 0.294 0.784 0.577) 1.017 1.518 ( -1.325 3.007 -0.769) 3.374 1.518 ( -1.325 3.007 0.769) 3.374 1.922 ( -0.156 -1.090 -0.387) 1.167 1.922 ( -0.156 -1.090 0.387) 1.167 2.054 ( -0.608 -0.062 -1.369) 1.500 2.054 ( -0.608 -0.062 1.369) 1.500 2.062 ( -0.664 4.000 -2.020) 4.530 2.062 ( -0.664 4.000 2.020) 4.530 2.120 ( -1.196 1.568 -0.229) 1.985 2.120 ( -1.196 1.568 0.229) 1.985 2.302 ( -0.364 1.261 -0.275) 1.341 2.302 ( -0.364 1.261 0.275) 1.341 2.337 ( -0.319 2.231 -0.746) 2.374 2.337 ( -0.319 2.231 0.746) 2.374 2.597 ( 2.680 1.682 -0.995) 3.316 2.597 ( 2.680 1.682 0.995) 3.316 2.667 ( -1.816 0.834 -1.597) 2.558 2.667 ( -1.816 0.834 1.597) 2.558 2.883 ( 1.732 -1.176 -0.895) 2.277 2.883 ( 1.732 -1.176 0.895) 2.277 2.930 ( -0.261 -0.458 -0.703) 0.878 2.930 ( -0.261 -0.458 0.703) 0.878 2.984 ( 0.221 0.295 -0.131) 0.391 2.984 ( 0.221 0.295 0.131) 0.391 3.029 ( 1.831 -1.243 -0.483) 2.265 3.029 ( 1.831 -1.243 0.483) 2.265 3.057 ( -0.572 0.192 -0.659) 0.894 3.057 ( -0.572 0.192 0.659) 0.894 3.106 ( -2.915 -2.659 -1.181) 4.118 3.106 ( -2.915 -2.659 1.181) 4.118 3.260 ( 0.035 1.744 -0.279) 1.766 3.260 ( 0.035 1.744 0.279) 1.766 3.273 ( -0.276 0.931 -0.190) 0.989 3.273 ( -0.276 0.931 0.190) 0.989 3.387 ( 0.690 -1.021 -0.138) 1.240 3.387 ( 0.690 -1.021 0.138) 1.240 3.407 ( 0.038 0.166 -0.439) 0.471 3.407 ( 0.038 0.166 0.439) 0.471 3.597 ( 0.370 -4.568 -0.650) 4.628 3.597 ( 0.370 -4.568 0.650) 4.628 3.612 ( -0.440 -4.756 -0.862) 4.854 3.612 ( -0.440 -4.756 0.862) 4.854 4.065 ( 0.314 -1.019 -0.220) 1.089 4.065 ( 0.314 -1.019 0.220) 1.089 4.154 ( 0.390 -1.868 -0.724) 2.041 4.154 ( 0.390 -1.868 0.724) 2.041 8.343 ( 0.639 -1.002 -0.209) 1.207 8.343 ( 0.639 -1.002 0.209) 1.207 8.366 ( -0.460 -0.780 -0.177) 0.922 8.366 ( -0.460 -0.780 0.177) 0.922 9.208 ( 0.985 -0.467 -0.445) 1.178 9.208 ( 0.985 -0.467 0.445) 1.178 9.230 ( -0.870 -0.706 -0.179) 1.135 9.230 ( -0.870 -0.706 0.179) 1.135 9.282 ( 1.623 1.207 -0.181) 2.031 9.282 ( 1.623 1.207 0.181) 2.031 9.314 ( -1.299 1.818 -0.351) 2.262 9.314 ( -1.299 1.818 0.351) 2.262 9.515 ( 0.423 -0.103 -1.022) 1.110 9.515 ( 0.423 -0.103 1.022) 1.110 9.602 ( -0.813 -2.211 -0.915) 2.527 9.602 ( -0.813 -2.211 0.915) 2.527 ======================= Grid point 90 (31/36) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 0.000 5.447 -2.390) 5.948 0.557 ( 0.000 5.447 2.390) 5.948 0.711 ( 0.000 1.987 -1.373) 2.416 0.711 ( 0.000 1.987 1.373) 2.416 0.774 ( 0.000 -0.249 -9.704) 9.707 0.774 ( 0.000 -0.249 9.704) 9.707 0.917 ( 0.000 6.611 -0.066) 6.611 0.917 ( 0.000 6.611 0.066) 6.611 0.930 ( 0.000 5.559 -2.294) 6.014 0.930 ( 0.000 5.559 2.294) 6.014 0.983 ( 0.000 3.265 -10.385) 10.886 0.983 ( 0.000 3.265 10.385) 10.886 1.054 ( 0.000 -2.746 -1.161) 2.981 1.054 ( 0.000 -2.746 1.161) 2.981 1.145 ( 0.000 4.316 -1.350) 4.522 1.145 ( 0.000 4.316 1.350) 4.522 1.329 ( 0.000 3.772 -0.516) 3.807 1.329 ( 0.000 3.772 0.516) 3.807 1.407 ( 0.000 2.153 -0.617) 2.240 1.407 ( 0.000 2.153 0.617) 2.240 1.556 ( 0.000 11.742 -0.356) 11.748 1.556 ( 0.000 11.742 0.356) 11.748 1.663 ( 0.000 9.024 -0.602) 9.044 1.663 ( 0.000 9.024 0.602) 9.044 1.917 ( 0.000 0.592 -0.551) 0.809 1.917 ( 0.000 0.592 0.551) 0.809 2.087 ( 0.000 -0.550 -0.923) 1.075 2.087 ( 0.000 -0.550 0.923) 1.075 2.168 ( 0.000 3.493 -0.311) 3.507 2.168 ( 0.000 3.493 0.311) 3.507 2.229 ( 0.000 2.928 -0.587) 2.986 2.229 ( 0.000 2.928 0.587) 2.986 2.382 ( 0.000 1.234 -1.440) 1.896 2.382 ( 0.000 1.234 1.440) 1.896 2.442 ( 0.000 2.719 -2.661) 3.805 2.442 ( 0.000 2.719 2.661) 3.805 2.489 ( 0.000 -0.509 -0.477) 0.698 2.489 ( 0.000 -0.509 0.477) 0.698 2.705 ( 0.000 -0.009 -1.088) 1.088 2.705 ( 0.000 -0.009 1.088) 1.088 2.780 ( 0.000 -0.772 -1.241) 1.461 2.780 ( 0.000 -0.772 1.241) 1.461 2.892 ( 0.000 -1.549 -1.109) 1.905 2.892 ( 0.000 -1.549 1.109) 1.905 2.928 ( 0.000 -1.506 -0.226) 1.522 2.928 ( 0.000 -1.506 0.226) 1.522 3.011 ( 0.000 0.065 -0.563) 0.567 3.011 ( 0.000 0.065 0.563) 0.567 3.087 ( 0.000 0.415 -0.840) 0.937 3.087 ( 0.000 0.415 0.840) 0.937 3.131 ( 0.000 -2.540 -1.046) 2.746 3.131 ( 0.000 -2.540 1.046) 2.746 3.264 ( 0.000 0.642 -0.104) 0.651 3.264 ( 0.000 0.642 0.104) 0.651 3.297 ( 0.000 -3.557 -0.242) 3.565 3.297 ( 0.000 -3.557 0.242) 3.565 3.341 ( 0.000 0.512 -0.157) 0.536 3.341 ( 0.000 0.512 0.157) 0.536 3.412 ( 0.000 -1.716 -1.286) 2.144 3.412 ( 0.000 -1.716 1.286) 2.144 3.462 ( 0.000 -3.268 -0.235) 3.276 3.462 ( 0.000 -3.268 0.235) 3.276 3.521 ( 0.000 -6.511 -0.137) 6.513 3.521 ( 0.000 -6.511 0.137) 6.513 4.038 ( 0.000 -0.776 -0.817) 1.127 4.038 ( 0.000 -0.776 0.817) 1.127 4.082 ( 0.000 -1.451 -0.125) 1.456 4.082 ( 0.000 -1.451 0.125) 1.456 8.300 ( 0.000 -1.173 -0.242) 1.197 8.300 ( 0.000 -1.173 0.242) 1.197 8.359 ( 0.000 -0.749 -0.234) 0.784 8.359 ( 0.000 -0.749 0.234) 0.784 9.189 ( 0.000 -0.086 -0.187) 0.206 9.189 ( 0.000 -0.086 0.187) 0.206 9.233 ( 0.000 -0.872 -1.087) 1.393 9.233 ( 0.000 -0.872 1.087) 1.393 9.260 ( 0.000 1.048 -1.813) 2.094 9.260 ( 0.000 1.048 1.813) 2.094 9.368 ( 0.000 -0.207 -1.079) 1.098 9.368 ( 0.000 -0.207 1.079) 1.098 9.489 ( 0.000 0.675 -0.845) 1.081 9.489 ( 0.000 0.675 0.845) 1.081 9.599 ( 0.000 -1.433 -0.842) 1.662 9.599 ( 0.000 -1.433 0.842) 1.662 ======================= Grid point 92 (32/36) ======================= q-point: ( 0.20 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 3.902 5.139 -3.681) 7.428 0.610 ( 3.902 5.139 3.681) 7.428 0.714 ( 0.805 1.602 -1.194) 2.154 0.714 ( 0.805 1.602 1.194) 2.154 0.784 ( 0.583 0.480 -7.687) 7.724 0.784 ( 0.583 0.480 7.687) 7.724 0.885 ( -2.112 3.534 -0.378) 4.135 0.885 ( -2.112 3.534 0.378) 4.135 0.940 ( 0.097 6.033 -2.494) 6.529 0.940 ( 0.097 6.033 2.494) 6.529 1.008 ( 2.398 2.086 -4.802) 5.758 1.008 ( 2.398 2.086 4.802) 5.758 1.090 ( 3.019 1.330 -1.743) 3.732 1.090 ( 3.019 1.330 1.743) 3.732 1.149 ( 0.239 4.505 -1.177) 4.662 1.149 ( 0.239 4.505 1.177) 4.662 1.345 ( 1.283 2.836 -0.804) 3.215 1.345 ( 1.283 2.836 0.804) 3.215 1.393 ( -0.981 2.049 -0.659) 2.365 1.393 ( -0.981 2.049 0.659) 2.365 1.546 ( -0.926 10.278 -1.879) 10.489 1.546 ( -0.926 10.278 1.879) 10.489 1.666 ( 0.217 9.538 -0.734) 9.569 1.666 ( 0.217 9.538 0.734) 9.569 1.920 ( 0.193 0.988 -0.600) 1.172 1.920 ( 0.193 0.988 0.600) 1.172 2.069 ( -1.660 -0.706 -1.191) 2.161 2.069 ( -1.660 -0.706 1.191) 2.161 2.162 ( -0.487 3.899 -0.561) 3.969 2.162 ( -0.487 3.899 0.561) 3.969 2.201 ( -1.808 2.998 -0.933) 3.623 2.201 ( -1.808 2.998 0.933) 3.623 2.356 ( -2.018 0.888 -2.336) 3.212 2.356 ( -2.018 0.888 2.336) 3.212 2.406 ( -2.237 1.944 -1.878) 3.509 2.406 ( -2.237 1.944 1.878) 3.509 2.546 ( 4.453 0.546 -0.265) 4.494 2.546 ( 4.453 0.546 0.265) 4.494 2.710 ( -0.235 0.789 -2.088) 2.244 2.710 ( -0.235 0.789 2.088) 2.244 2.814 ( 2.595 -0.910 -1.215) 3.007 2.814 ( 2.595 -0.910 1.215) 3.007 2.905 ( 1.259 -1.264 -1.381) 2.256 2.905 ( 1.259 -1.264 1.381) 2.256 2.946 ( 1.263 -1.605 -0.691) 2.156 2.946 ( 1.263 -1.605 0.691) 2.156 3.002 ( -0.658 -0.236 -1.219) 1.405 3.002 ( -0.658 -0.236 1.219) 1.405 3.078 ( -0.822 -0.061 -0.529) 0.979 3.078 ( -0.822 -0.061 0.529) 0.979 3.108 ( -1.993 -2.157 -1.192) 3.169 3.108 ( -1.993 -2.157 1.192) 3.169 3.270 ( 0.549 0.584 -0.226) 0.833 3.270 ( 0.549 0.584 0.226) 0.833 3.300 ( 0.062 -2.356 -0.279) 2.374 3.300 ( 0.062 -2.356 0.279) 2.374 3.337 ( -0.222 -0.957 -0.319) 1.033 3.337 ( -0.222 -0.957 0.319) 1.033 3.403 ( -0.621 -1.673 -1.088) 2.090 3.403 ( -0.621 -1.673 1.088) 2.090 3.481 ( 1.421 -3.359 -0.437) 3.674 3.481 ( 1.421 -3.359 0.437) 3.674 3.514 ( -0.427 -5.411 -0.433) 5.445 3.514 ( -0.427 -5.411 0.433) 5.445 4.039 ( 0.233 -0.668 -0.632) 0.948 4.039 ( 0.233 -0.668 0.632) 0.948 4.095 ( 0.877 -1.962 -0.537) 2.216 4.095 ( 0.877 -1.962 0.537) 2.216 8.306 ( 0.568 -1.159 -0.191) 1.305 8.306 ( 0.568 -1.159 0.191) 1.305 8.356 ( -0.326 -0.868 -0.138) 0.937 8.356 ( -0.326 -0.868 0.138) 0.937 9.187 ( 0.010 -0.246 -0.807) 0.843 9.187 ( 0.010 -0.246 0.807) 0.843 9.231 ( -0.524 -1.147 -0.209) 1.278 9.231 ( -0.524 -1.147 0.209) 1.278 9.270 ( 1.193 1.028 -1.476) 2.158 9.270 ( 1.193 1.028 1.476) 2.158 9.360 ( -0.733 -0.050 -0.856) 1.128 9.360 ( -0.733 -0.050 0.856) 1.128 9.500 ( 0.987 0.697 -0.966) 1.547 9.500 ( 0.987 0.697 0.966) 1.547 9.588 ( -1.045 -1.188 -0.986) 1.865 9.588 ( -1.045 -1.188 0.986) 1.865 ======================= Grid point 94 (33/36) ======================= q-point: ( 0.40 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 1.859 3.850 -2.963) 5.201 0.673 ( 1.859 3.850 2.963) 5.201 0.753 ( 2.445 1.697 -4.622) 5.498 0.753 ( 2.445 1.697 4.622) 5.498 0.787 ( 0.093 1.701 -5.612) 5.864 0.787 ( 0.093 1.701 5.612) 5.864 0.832 ( -3.150 1.299 -1.249) 3.629 0.832 ( -3.150 1.299 1.249) 3.629 0.949 ( 0.940 6.939 -1.868) 7.247 0.949 ( 0.940 6.939 1.868) 7.247 1.044 ( 0.250 3.984 -1.098) 4.140 1.044 ( 0.250 3.984 1.098) 4.140 1.146 ( 1.722 2.765 -1.322) 3.515 1.146 ( 1.722 2.765 1.322) 3.515 1.164 ( 1.298 1.617 -0.552) 2.146 1.164 ( 1.298 1.617 0.552) 2.146 1.357 ( -0.075 3.689 -0.274) 3.700 1.357 ( -0.075 3.689 0.274) 3.700 1.385 ( 0.022 0.738 -0.491) 0.887 1.385 ( 0.022 0.738 0.491) 0.887 1.530 ( -0.298 8.656 -0.815) 8.699 1.530 ( -0.298 8.656 0.815) 8.699 1.666 ( -0.262 9.949 -0.640) 9.973 1.666 ( -0.262 9.949 0.640) 9.973 1.924 ( 0.171 1.847 -0.410) 1.900 1.924 ( 0.171 1.847 0.410) 1.900 2.036 ( -1.026 -0.823 -0.736) 1.507 2.036 ( -1.026 -0.823 0.736) 1.507 2.154 ( -0.192 4.621 -0.442) 4.646 2.154 ( -0.192 4.621 0.442) 4.646 2.174 ( -0.813 3.080 -0.197) 3.191 2.174 ( -0.813 3.080 0.197) 3.191 2.321 ( -0.914 0.376 -1.210) 1.562 2.321 ( -0.914 0.376 1.210) 1.562 2.378 ( -0.645 1.262 -0.735) 1.596 2.378 ( -0.645 1.262 0.735) 1.596 2.634 ( 3.628 1.670 -0.714) 4.057 2.634 ( 3.628 1.670 0.714) 4.057 2.690 ( -1.671 1.412 -1.446) 2.622 2.690 ( -1.671 1.412 1.446) 2.622 2.858 ( 1.456 -1.026 -0.145) 1.788 2.858 ( 1.456 -1.026 0.145) 1.788 2.922 ( -0.630 -0.411 -1.142) 1.367 2.922 ( -0.630 -0.411 1.142) 1.367 2.968 ( 1.885 -1.952 -0.746) 2.814 2.968 ( 1.885 -1.952 0.746) 2.814 3.003 ( 0.276 -1.557 -1.350) 2.080 3.003 ( 0.276 -1.557 1.350) 2.080 3.056 ( -1.243 -0.805 -1.109) 1.850 3.056 ( -1.243 -0.805 1.109) 1.850 3.064 ( -1.591 -0.473 -0.774) 1.831 3.064 ( -1.591 -0.473 0.774) 1.831 3.281 ( 0.423 0.264 -0.158) 0.523 3.281 ( 0.423 0.264 0.158) 0.523 3.295 ( -0.380 0.366 -0.038) 0.529 3.295 ( -0.380 0.366 0.038) 0.529 3.337 ( 0.105 -3.770 -0.249) 3.780 3.337 ( 0.105 -3.770 0.249) 3.780 3.394 ( -0.203 -2.482 -0.416) 2.525 3.394 ( -0.203 -2.482 0.416) 2.525 3.503 ( 0.428 -3.637 -0.474) 3.692 3.503 ( 0.428 -3.637 0.474) 3.692 3.513 ( 0.268 -3.185 -0.571) 3.246 3.513 ( 0.268 -3.185 0.571) 3.246 4.046 ( 0.259 -0.682 -0.274) 0.780 4.046 ( 0.259 -0.682 0.274) 0.780 4.108 ( 0.346 -2.388 -0.390) 2.444 4.108 ( 0.346 -2.388 0.390) 2.444 8.321 ( 0.695 -1.063 -0.109) 1.274 8.321 ( 0.695 -1.063 0.109) 1.274 8.346 ( -0.577 -1.093 -0.098) 1.240 8.346 ( -0.577 -1.093 0.098) 1.240 9.193 ( 0.580 -0.693 -0.689) 1.137 9.193 ( 0.580 -0.693 0.689) 1.137 9.213 ( -0.988 -1.016 -0.215) 1.433 9.213 ( -0.988 -1.016 0.215) 1.433 9.303 ( 1.761 0.553 -0.533) 1.921 9.303 ( 1.761 0.553 0.533) 1.921 9.339 ( -1.355 0.348 -0.313) 1.433 9.339 ( -1.355 0.348 0.313) 1.433 9.523 ( 0.983 0.863 -0.870) 1.571 9.523 ( 0.983 0.863 0.870) 1.571 9.564 ( -1.034 -1.021 -0.893) 1.706 9.564 ( -1.034 -1.021 0.893) 1.706 ======================= Grid point 100 (34/36) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 0.000 2.338 -0.311) 2.358 0.647 ( 0.000 2.338 0.311) 2.358 0.755 ( 0.000 -0.693 -3.851) 3.913 0.755 ( 0.000 -0.693 3.851) 3.913 0.789 ( 0.000 5.930 -1.703) 6.170 0.789 ( 0.000 5.930 1.703) 6.170 0.928 ( 0.000 -6.168 -0.552) 6.193 0.928 ( 0.000 -6.168 0.552) 6.193 0.989 ( 0.000 1.895 -0.744) 2.036 0.989 ( 0.000 1.895 0.744) 2.036 1.010 ( 0.000 0.154 -2.216) 2.221 1.010 ( 0.000 0.154 2.216) 2.221 1.056 ( 0.000 2.308 -2.287) 3.250 1.056 ( 0.000 2.308 2.287) 3.250 1.179 ( 0.000 0.092 -0.512) 0.520 1.179 ( 0.000 0.092 0.512) 0.520 1.378 ( 0.000 1.165 -0.357) 1.219 1.378 ( 0.000 1.165 0.357) 1.219 1.459 ( 0.000 1.833 -0.320) 1.861 1.459 ( 0.000 1.833 0.320) 1.861 1.748 ( 0.000 4.722 -0.649) 4.766 1.748 ( 0.000 4.722 0.649) 4.766 1.833 ( 0.000 5.214 -0.289) 5.222 1.833 ( 0.000 5.214 0.289) 5.222 1.968 ( 0.000 3.646 -0.045) 3.646 1.968 ( 0.000 3.646 0.045) 3.646 2.083 ( 0.000 0.232 -0.624) 0.666 2.083 ( 0.000 0.232 0.624) 0.666 2.240 ( 0.000 3.271 -0.387) 3.294 2.240 ( 0.000 3.271 0.387) 3.294 2.295 ( 0.000 2.937 -0.158) 2.941 2.295 ( 0.000 2.937 0.158) 2.941 2.381 ( 0.000 -1.322 -0.416) 1.386 2.381 ( 0.000 -1.322 0.416) 1.386 2.458 ( 0.000 -0.903 -2.122) 2.306 2.458 ( 0.000 -0.903 2.122) 2.306 2.473 ( 0.000 -0.648 -0.690) 0.946 2.473 ( 0.000 -0.648 0.690) 0.946 2.710 ( 0.000 0.359 -0.292) 0.463 2.710 ( 0.000 0.359 0.292) 0.463 2.784 ( 0.000 1.676 -1.940) 2.564 2.784 ( 0.000 1.676 1.940) 2.564 2.844 ( 0.000 -3.374 -2.332) 4.101 2.844 ( 0.000 -3.374 2.332) 4.101 2.915 ( 0.000 0.006 -0.594) 0.594 2.915 ( 0.000 0.006 0.594) 0.594 3.000 ( 0.000 -0.888 -0.080) 0.892 3.000 ( 0.000 -0.888 0.080) 0.892 3.073 ( 0.000 -1.015 -0.107) 1.021 3.073 ( 0.000 -1.015 0.107) 1.021 3.101 ( 0.000 -0.668 -0.543) 0.861 3.101 ( 0.000 -0.668 0.543) 0.861 3.222 ( 0.000 -1.908 -0.893) 2.107 3.222 ( 0.000 -1.908 0.893) 2.107 3.265 ( 0.000 -0.692 -0.209) 0.722 3.265 ( 0.000 -0.692 0.209) 0.722 3.333 ( 0.000 -1.216 -0.461) 1.301 3.333 ( 0.000 -1.216 0.461) 1.301 3.365 ( 0.000 -1.548 -0.179) 1.558 3.365 ( 0.000 -1.548 0.179) 1.558 3.429 ( 0.000 -1.058 -0.224) 1.081 3.429 ( 0.000 -1.058 0.224) 1.081 3.455 ( 0.000 -0.047 -0.121) 0.129 3.455 ( 0.000 -0.047 0.121) 0.129 4.028 ( 0.000 -0.222 -0.428) 0.482 4.028 ( 0.000 -0.222 0.428) 0.482 4.061 ( 0.000 -0.586 -0.153) 0.606 4.061 ( 0.000 -0.586 0.153) 0.606 8.282 ( 0.000 -0.511 -0.082) 0.518 8.282 ( 0.000 -0.511 0.082) 0.518 8.348 ( 0.000 -0.332 -0.076) 0.340 8.348 ( 0.000 -0.332 0.076) 0.340 9.191 ( 0.000 0.292 -0.169) 0.337 9.191 ( 0.000 0.292 0.169) 0.337 9.215 ( 0.000 -0.726 -0.147) 0.741 9.215 ( 0.000 -0.726 0.147) 0.741 9.273 ( 0.000 0.334 -1.188) 1.234 9.273 ( 0.000 0.334 1.188) 1.234 9.345 ( 0.000 -1.159 -1.100) 1.598 9.345 ( 0.000 -1.159 1.100) 1.598 9.512 ( 0.000 0.903 -0.060) 0.905 9.512 ( 0.000 0.903 0.060) 0.905 9.585 ( 0.000 -0.179 -0.217) 0.281 9.585 ( 0.000 -0.179 0.217) 0.281 ======================= Grid point 102 (35/36) ======================= q-point: ( 0.20 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 3.642 1.992 -0.944) 4.257 0.695 ( 3.642 1.992 0.944) 4.257 0.748 ( -0.139 0.989 -4.184) 4.302 0.748 ( -0.139 0.989 4.184) 4.302 0.800 ( 0.596 3.199 -2.372) 4.027 0.800 ( 0.596 3.199 2.372) 4.027 0.888 ( -2.497 -2.936 -1.496) 4.135 0.888 ( -2.497 -2.936 1.496) 4.135 1.006 ( 0.716 1.053 -1.126) 1.700 1.006 ( 0.716 1.053 1.126) 1.700 1.027 ( 2.883 0.089 -0.923) 3.028 1.027 ( 2.883 0.089 0.923) 3.028 1.120 ( 3.785 1.862 -1.287) 4.410 1.120 ( 3.785 1.862 1.287) 4.410 1.187 ( 0.645 -0.047 -0.938) 1.139 1.187 ( 0.645 -0.047 0.938) 1.139 1.368 ( -0.466 0.484 -0.483) 0.827 1.368 ( -0.466 0.484 0.483) 0.827 1.445 ( -1.271 1.659 -0.276) 2.108 1.445 ( -1.271 1.659 0.276) 2.108 1.738 ( -0.715 5.506 -0.833) 5.615 1.738 ( -0.715 5.506 0.833) 5.615 1.823 ( -1.022 4.171 -0.510) 4.325 1.823 ( -1.022 4.171 0.510) 4.325 1.979 ( 0.974 3.649 -0.341) 3.793 1.979 ( 0.974 3.649 0.341) 3.793 2.067 ( -1.443 0.515 -0.776) 1.717 2.067 ( -1.443 0.515 0.776) 1.717 2.238 ( -0.217 3.293 -0.691) 3.372 2.238 ( -0.217 3.293 0.691) 3.372 2.264 ( -1.832 2.614 -0.370) 3.213 2.264 ( -1.832 2.614 0.370) 3.213 2.354 ( -1.841 -0.688 -1.628) 2.552 2.354 ( -1.841 -0.688 1.628) 2.552 2.409 ( -3.088 -1.516 -1.507) 3.756 2.409 ( -3.088 -1.516 1.507) 3.756 2.550 ( 5.527 -0.036 -0.212) 5.531 2.550 ( 5.527 -0.036 0.212) 5.531 2.731 ( 0.568 1.090 -0.913) 1.531 2.731 ( 0.568 1.090 0.913) 1.531 2.806 ( 1.877 0.552 -1.205) 2.298 2.806 ( 1.877 0.552 1.205) 2.298 2.862 ( 2.192 -2.772 -1.574) 3.869 2.862 ( 2.192 -2.772 1.574) 3.869 2.934 ( 1.327 0.202 -0.683) 1.505 2.934 ( 1.327 0.202 0.683) 1.505 2.984 ( -1.616 -1.226 -0.646) 2.129 2.984 ( -1.616 -1.226 0.646) 2.129 3.060 ( -1.145 -0.748 -0.332) 1.408 3.060 ( -1.145 -0.748 0.332) 1.408 3.085 ( -1.185 -0.788 -0.426) 1.486 3.085 ( -1.185 -0.788 0.426) 1.486 3.226 ( 0.325 -1.957 -0.971) 2.209 3.226 ( 0.325 -1.957 0.971) 2.209 3.266 ( 0.109 -1.395 -0.617) 1.530 3.266 ( 0.109 -1.395 0.617) 1.530 3.326 ( -0.547 -0.879 -0.589) 1.190 3.326 ( -0.547 -0.879 0.589) 1.190 3.352 ( -1.032 -1.302 -0.358) 1.699 3.352 ( -1.032 -1.302 0.358) 1.699 3.447 ( 1.507 -0.663 -0.127) 1.651 3.447 ( 1.507 -0.663 0.127) 1.651 3.467 ( 1.011 -0.131 -0.149) 1.030 3.467 ( 1.011 -0.131 0.149) 1.030 4.033 ( 0.442 -0.019 -0.435) 0.621 4.033 ( 0.442 -0.019 0.435) 0.621 4.063 ( 0.187 -0.964 -0.294) 1.025 4.063 ( 0.187 -0.964 0.294) 1.025 8.289 ( 0.619 -0.493 -0.060) 0.794 8.289 ( 0.619 -0.493 0.060) 0.794 8.343 ( -0.498 -0.391 -0.040) 0.634 8.343 ( -0.498 -0.391 0.040) 0.634 9.188 ( -0.269 0.236 -0.531) 0.640 9.188 ( -0.269 0.236 0.531) 0.640 9.209 ( -0.593 -0.853 -0.188) 1.056 9.209 ( -0.593 -0.853 0.188) 1.056 9.282 ( 0.899 0.277 -0.894) 1.298 9.282 ( 0.899 0.277 0.894) 1.298 9.343 ( -0.258 -0.948 -0.853) 1.300 9.343 ( -0.258 -0.948 0.853) 1.300 9.521 ( 0.768 0.795 -0.152) 1.116 9.521 ( 0.768 0.795 0.152) 1.116 9.578 ( -0.670 -0.035 -0.239) 0.712 9.578 ( -0.670 -0.035 0.239) 0.712 ======================= Grid point 104 (36/36) ======================= q-point: ( 0.40 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 1.133 2.672 -0.934) 3.049 0.747 ( 1.133 2.672 0.934) 3.049 0.772 ( 2.093 0.119 -2.471) 3.240 0.772 ( 2.093 0.119 2.471) 3.240 0.805 ( 0.121 0.801 -1.725) 1.906 0.805 ( 0.121 0.801 1.725) 1.906 0.835 ( -2.596 -0.772 -0.845) 2.837 0.835 ( -2.596 -0.772 0.845) 2.837 1.039 ( 2.051 2.484 -1.010) 3.376 1.039 ( 2.051 2.484 1.010) 3.376 1.081 ( 1.191 0.209 -0.650) 1.373 1.081 ( 1.191 0.209 0.650) 1.373 1.167 ( 1.190 0.714 -0.802) 1.603 1.167 ( 1.190 0.714 0.802) 1.603 1.191 ( -0.484 0.275 -0.774) 0.953 1.191 ( -0.484 0.275 0.774) 0.953 1.380 ( 1.510 0.117 -0.132) 1.521 1.380 ( 1.510 0.117 0.132) 1.521 1.413 ( -1.623 0.910 -0.117) 1.864 1.413 ( -1.623 0.910 0.117) 1.864 1.729 ( -0.034 7.238 -0.401) 7.249 1.729 ( -0.034 7.238 0.401) 7.249 1.796 ( -1.195 2.079 -0.479) 2.445 1.796 ( -1.195 2.079 0.479) 2.445 2.001 ( 0.968 3.684 -0.548) 3.848 2.001 ( 0.968 3.684 0.548) 3.848 2.036 ( -1.187 0.901 -0.709) 1.650 2.036 ( -1.187 0.901 0.709) 1.650 2.227 ( -0.538 2.468 -0.800) 2.650 2.227 ( -0.538 2.468 0.800) 2.650 2.245 ( -0.294 2.834 -0.215) 2.857 2.245 ( -0.294 2.834 0.215) 2.857 2.318 ( -1.132 0.540 -1.258) 1.777 2.318 ( -1.132 0.540 1.258) 1.777 2.372 ( -0.663 -2.144 -0.931) 2.429 2.372 ( -0.663 -2.144 0.931) 2.429 2.657 ( 4.411 0.650 -0.286) 4.468 2.657 ( 4.411 0.650 0.286) 4.468 2.720 ( -1.678 1.240 -0.685) 2.196 2.720 ( -1.678 1.240 0.685) 2.196 2.846 ( 2.277 -0.238 -0.212) 2.299 2.846 ( 2.277 -0.238 0.212) 2.299 2.911 ( -2.101 -0.639 -0.653) 2.291 2.911 ( -2.101 -0.639 0.653) 2.291 2.926 ( 1.905 -1.370 -0.263) 2.361 2.926 ( 1.905 -1.370 0.263) 2.361 2.965 ( -0.663 -1.767 -0.624) 1.988 2.965 ( -0.663 -1.767 0.624) 1.988 3.042 ( -0.058 -0.284 -0.420) 0.510 3.042 ( -0.058 -0.284 0.420) 0.510 3.061 ( -1.126 -0.477 -0.160) 1.233 3.061 ( -1.126 -0.477 0.160) 1.233 3.233 ( 0.235 -1.719 -0.720) 1.879 3.233 ( 0.235 -1.719 0.720) 1.879 3.268 ( 0.002 -3.128 -0.765) 3.220 3.268 ( 0.002 -3.128 0.765) 3.220 3.316 ( -0.291 0.303 -0.432) 0.602 3.316 ( -0.291 0.303 0.432) 0.602 3.333 ( -0.589 -1.205 -0.363) 1.390 3.333 ( -0.589 -1.205 0.363) 1.390 3.476 ( 1.004 -0.077 -0.053) 1.008 3.476 ( 1.004 -0.077 0.053) 1.008 3.485 ( 0.529 -0.293 -0.073) 0.610 3.485 ( 0.529 -0.293 0.073) 0.610 4.042 ( 0.332 0.356 -0.261) 0.552 4.042 ( 0.332 0.356 0.261) 0.552 4.066 ( 0.055 -1.589 -0.248) 1.609 4.066 ( 0.055 -1.589 0.248) 1.609 8.306 ( 0.951 -0.382 -0.048) 1.026 8.306 ( 0.951 -0.382 0.048) 1.026 8.328 ( -0.889 -0.558 -0.053) 1.051 8.328 ( -0.889 -0.558 0.053) 1.051 9.185 ( 0.105 -0.101 -0.413) 0.438 9.185 ( 0.105 -0.101 0.413) 0.438 9.195 ( -0.660 -0.662 -0.177) 0.951 9.195 ( -0.660 -0.662 0.177) 0.951 9.306 ( 1.288 0.002 -0.304) 1.324 9.306 ( 1.288 0.002 0.304) 1.324 9.332 ( -0.841 -0.592 -0.334) 1.081 9.332 ( -0.841 -0.592 0.334) 1.081 9.540 ( 1.003 0.583 -0.251) 1.186 9.540 ( 1.003 0.583 0.251) 1.186 9.561 ( -0.962 0.247 -0.269) 1.028 9.561 ( -0.962 0.247 0.269) 1.028 =================== 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 3/11760 10.0 3.346 5.149 3.579 0.000 0.000 -0.000 3/11760 20.0 1.191 2.186 1.281 0.000 0.000 -0.000 3/11760 30.0 0.672 1.278 0.729 0.000 0.000 -0.000 3/11760 40.0 0.462 0.898 0.502 0.000 0.000 -0.000 3/11760 50.0 0.353 0.697 0.383 0.000 0.000 -0.000 3/11760 60.0 0.286 0.572 0.310 0.000 0.000 -0.000 3/11760 70.0 0.242 0.487 0.261 0.000 0.000 -0.000 3/11760 80.0 0.210 0.424 0.226 0.000 0.000 -0.000 3/11760 90.0 0.185 0.377 0.199 0.000 0.000 -0.000 3/11760 100.0 0.166 0.339 0.179 0.000 0.000 -0.000 3/11760 110.0 0.151 0.309 0.162 0.000 0.000 -0.000 3/11760 120.0 0.138 0.283 0.148 0.000 0.000 -0.000 3/11760 130.0 0.128 0.262 0.137 0.000 0.000 -0.000 3/11760 140.0 0.119 0.244 0.127 0.000 0.000 -0.000 3/11760 150.0 0.111 0.228 0.118 0.000 0.000 -0.000 3/11760 160.0 0.104 0.214 0.111 0.000 0.000 -0.000 3/11760 170.0 0.098 0.202 0.104 0.000 0.000 -0.000 3/11760 180.0 0.093 0.191 0.099 0.000 0.000 -0.000 3/11760 190.0 0.088 0.181 0.093 0.000 0.000 -0.000 3/11760 200.0 0.084 0.172 0.089 0.000 0.000 -0.000 3/11760 210.0 0.080 0.164 0.085 0.000 0.000 -0.000 3/11760 220.0 0.077 0.157 0.081 0.000 0.000 -0.000 3/11760 230.0 0.074 0.150 0.077 0.000 0.000 -0.000 3/11760 240.0 0.071 0.144 0.074 0.000 0.000 -0.000 3/11760 250.0 0.068 0.139 0.071 0.000 0.000 -0.000 3/11760 260.0 0.065 0.134 0.069 0.000 0.000 -0.000 3/11760 270.0 0.063 0.129 0.066 0.000 0.000 -0.000 3/11760 280.0 0.061 0.124 0.064 0.000 0.000 -0.000 3/11760 290.0 0.059 0.120 0.062 0.000 0.000 -0.000 3/11760 300.0 0.057 0.116 0.060 0.000 0.000 -0.000 3/11760 310.0 0.055 0.113 0.058 0.000 0.000 -0.000 3/11760 320.0 0.054 0.109 0.056 0.000 0.000 -0.000 3/11760 330.0 0.052 0.106 0.054 0.000 0.000 -0.000 3/11760 340.0 0.051 0.103 0.053 0.000 0.000 -0.000 3/11760 350.0 0.049 0.100 0.051 0.000 0.000 -0.000 3/11760 360.0 0.048 0.098 0.050 0.000 0.000 -0.000 3/11760 370.0 0.047 0.095 0.049 0.000 0.000 -0.000 3/11760 380.0 0.046 0.093 0.047 0.000 0.000 -0.000 3/11760 390.0 0.045 0.090 0.046 0.000 0.000 -0.000 3/11760 400.0 0.043 0.088 0.045 0.000 0.000 -0.000 3/11760 410.0 0.042 0.086 0.044 0.000 0.000 -0.000 3/11760 420.0 0.041 0.084 0.043 0.000 0.000 -0.000 3/11760 430.0 0.041 0.082 0.042 0.000 0.000 -0.000 3/11760 440.0 0.040 0.080 0.041 0.000 0.000 -0.000 3/11760 450.0 0.039 0.079 0.040 0.000 0.000 -0.000 3/11760 460.0 0.038 0.077 0.039 0.000 0.000 -0.000 3/11760 470.0 0.037 0.075 0.039 0.000 0.000 -0.000 3/11760 480.0 0.037 0.074 0.038 0.000 0.000 -0.000 3/11760 490.0 0.036 0.072 0.037 0.000 0.000 -0.000 3/11760 500.0 0.035 0.071 0.036 0.000 0.000 -0.000 3/11760 510.0 0.034 0.070 0.036 0.000 0.000 -0.000 3/11760 520.0 0.034 0.068 0.035 0.000 0.000 -0.000 3/11760 530.0 0.033 0.067 0.034 0.000 0.000 -0.000 3/11760 540.0 0.033 0.066 0.034 0.000 0.000 -0.000 3/11760 550.0 0.032 0.065 0.033 0.000 0.000 -0.000 3/11760 560.0 0.032 0.064 0.032 0.000 0.000 -0.000 3/11760 570.0 0.031 0.063 0.032 0.000 0.000 -0.000 3/11760 580.0 0.031 0.061 0.031 0.000 0.000 -0.000 3/11760 590.0 0.030 0.060 0.031 0.000 0.000 -0.000 3/11760 600.0 0.030 0.059 0.030 0.000 0.000 -0.000 3/11760 610.0 0.029 0.059 0.030 0.000 0.000 -0.000 3/11760 620.0 0.029 0.058 0.029 0.000 0.000 -0.000 3/11760 630.0 0.028 0.057 0.029 0.000 0.000 -0.000 3/11760 640.0 0.028 0.056 0.029 0.000 0.000 -0.000 3/11760 650.0 0.027 0.055 0.028 0.000 0.000 -0.000 3/11760 660.0 0.027 0.054 0.028 0.000 0.000 -0.000 3/11760 670.0 0.027 0.053 0.027 0.000 0.000 -0.000 3/11760 680.0 0.026 0.053 0.027 0.000 0.000 -0.000 3/11760 690.0 0.026 0.052 0.026 0.000 0.000 -0.000 3/11760 700.0 0.026 0.051 0.026 0.000 0.000 -0.000 3/11760 710.0 0.025 0.051 0.026 0.000 0.000 -0.000 3/11760 720.0 0.025 0.050 0.025 0.000 0.000 -0.000 3/11760 730.0 0.025 0.049 0.025 0.000 0.000 -0.000 3/11760 740.0 0.024 0.049 0.025 0.000 0.000 -0.000 3/11760 750.0 0.024 0.048 0.024 0.000 0.000 -0.000 3/11760 760.0 0.024 0.047 0.024 0.000 0.000 -0.000 3/11760 770.0 0.023 0.047 0.024 0.000 0.000 -0.000 3/11760 780.0 0.023 0.046 0.024 0.000 0.000 -0.000 3/11760 790.0 0.023 0.046 0.023 0.000 0.000 -0.000 3/11760 800.0 0.022 0.045 0.023 0.000 0.000 -0.000 3/11760 810.0 0.022 0.044 0.023 0.000 0.000 -0.000 3/11760 820.0 0.022 0.044 0.022 0.000 0.000 -0.000 3/11760 830.0 0.022 0.043 0.022 0.000 0.000 -0.000 3/11760 840.0 0.021 0.043 0.022 0.000 0.000 -0.000 3/11760 850.0 0.021 0.042 0.022 0.000 0.000 -0.000 3/11760 860.0 0.021 0.042 0.021 0.000 0.000 -0.000 3/11760 870.0 0.021 0.041 0.021 0.000 0.000 -0.000 3/11760 880.0 0.021 0.041 0.021 0.000 0.000 -0.000 3/11760 890.0 0.020 0.041 0.021 0.000 0.000 -0.000 3/11760 900.0 0.020 0.040 0.020 0.000 0.000 -0.000 3/11760 910.0 0.020 0.040 0.020 0.000 0.000 -0.000 3/11760 920.0 0.020 0.039 0.020 0.000 0.000 -0.000 3/11760 930.0 0.019 0.039 0.020 0.000 0.000 -0.000 3/11760 940.0 0.019 0.038 0.020 0.000 0.000 -0.000 3/11760 950.0 0.019 0.038 0.019 0.000 0.000 -0.000 3/11760 960.0 0.019 0.038 0.019 0.000 0.000 -0.000 3/11760 970.0 0.019 0.037 0.019 0.000 0.000 -0.000 3/11760 980.0 0.019 0.037 0.019 0.000 0.000 -0.000 3/11760 990.0 0.018 0.037 0.019 0.000 0.000 -0.000 3/11760 1000.0 0.018 0.036 0.018 0.000 0.000 -0.000 3/11760 Thermal conductivity related properties were written into "kappa-m574.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:13:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|